============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 12 1.000 75.027 53.096 31.469 -99.200 -91.000 TYR 19 0.840 68.091 54.125 33.534 -99.200 -91.000 PHE 26 1.000 77.609 48.328 29.915 -99.200 -91.000 PHE 45 1.000 72.785 36.663 22.847 -99.200 -91.000 TRP 69 1.040 70.253 49.842 40.435 -99.200 -91.000 TRP6 69 1.020 70.433 48.093 42.017 -99.200 -91.000 PHE 70 1.000 73.189 48.877 33.278 -99.200 -91.000 TYR 75 0.840 82.207 44.095 40.736 -99.200 -91.000 PHE 82 1.000 84.529 36.987 32.922 -99.200 -91.000 PHE 97 1.000 98.442 22.296 50.122 -99.200 -91.000 TYR 118 0.840 110.628 33.643 40.848 -99.200 -91.000 PHE 119 1.000 102.038 32.347 43.844 -99.200 -91.000 TYR 120 0.840 102.770 28.027 45.871 -99.200 -91.000 TYR 125 0.840 104.501 28.772 51.334 -99.200 -91.000 TYR 135 0.840 103.391 9.967 28.661 -99.200 -91.000 TYR 140 0.840 113.116 13.934 32.103 -99.200 -91.000 TYR 155 0.840 114.259 11.512 42.016 -99.200 -91.000 PHE 174 1.000 112.386 17.536 45.915 -99.200 -91.000 HIS 190 0.900 95.585 10.349 23.709 -99.200 -91.000 TYR 192 0.840 97.923 21.096 20.414 -99.200 -91.000 TYR 206 0.840 93.610 12.395 44.433 -99.200 -91.000 TYR 227 0.840 81.236 23.201 29.556 -99.200 -91.000 PHE 233 1.000 91.438 18.983 36.357 -99.200 -91.000 HIS 234 0.900 84.030 20.168 38.950 -99.200 -91.000 PHE 269 1.000 98.562 30.051 41.310 -99.200 -91.000 PHE 282 1.000 90.485 34.405 37.489 -99.200 -91.000 PHE 287 1.000 89.514 39.228 33.958 -99.200 -91.000 TYR 314 0.840 79.644 48.516 66.462 -99.200 -91.000 HIS 332 0.900 67.680 59.513 54.438 -99.200 -91.000 TRP 358 1.040 80.277 58.107 73.216 -99.200 -91.000 TRP6 358 1.020 78.022 58.067 73.855 -99.200 -91.000 TYR 367 0.840 77.536 37.386 71.565 -99.200 -91.000 TRP 401 1.040 73.354 58.757 74.453 -99.200 -91.000 TRP6 401 1.020 71.773 60.497 74.542 -99.200 -91.000 TYR 402 0.840 74.761 52.708 75.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kl4A1 GLY 1 HA2 0.01 0.05 0.21 -0.51 4.01 3.78 3kl4A1 GLY 1 HA3 0.02 0.06 0.23 -0.51 4.01 3.80 3kl4A1 LEU 2 H 0.03 0.09 0.18 -0.55 8.37 8.12 3kl4A1 LEU 2 HA 0.03 0.20 0.72 -0.75 4.35 4.54 3kl4A1 LEU 2 HB2 0.06 0.05 0.03 -0.04 1.64 1.74 3kl4A1 LEU 2 HB3 0.07 -0.03 0.12 -0.04 1.64 1.76 3kl4A1 LEU 2 HG 0.08 0.00 0.01 -0.04 1.64 1.69 3kl4A1 LEU 2 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.07 3kl4A1 LEU 2 HD23 0.11 0.00 -0.14 -0.04 0.89 0.83 3kl4A1 GLU 3 H 0.03 0.13 0.09 -0.55 8.60 8.30 3kl4A1 GLU 3 HA 0.02 0.16 0.51 -0.75 4.29 4.23 3kl4A1 GLU 3 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 3kl4A1 GLU 3 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 3kl4A1 GLU 3 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 3kl4A1 GLU 3 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 3kl4A1 ASN 4 H 0.02 0.19 -0.46 -0.55 8.53 7.73 3kl4A1 ASN 4 HA 0.03 0.03 0.34 -0.75 4.76 4.40 3kl4A1 ASN 4 HB2 0.02 0.11 -0.09 -0.04 2.88 2.88 3kl4A1 ASN 4 HB3 0.03 -0.04 0.08 -0.04 2.79 2.82 3kl4A1 ASN 4 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 3kl4A1 ASN 4 HD22 0.02 -0.04 0.00 -0.04 7.74 7.68 3kl4A1 ILE 5 H 0.02 0.27 -0.81 -0.55 8.25 7.19 3kl4A1 ILE 5 HA 0.06 0.00 0.38 -0.75 4.18 3.87 3kl4A1 ILE 5 HB 0.02 0.16 0.12 -0.04 1.89 2.14 3kl4A1 ILE 5 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 3kl4A1 ILE 5 HG13 0.01 0.14 0.05 -0.04 1.21 1.37 3kl4A1 ILE 5 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 3kl4A1 ILE 5 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.79 3kl4A1 ARG 6 H 0.03 0.34 0.12 -0.55 8.46 8.40 3kl4A1 ARG 6 HA 0.04 0.45 0.54 -0.75 4.34 4.61 3kl4A1 ARG 6 HB2 0.01 0.23 0.09 -0.04 1.90 2.19 3kl4A1 ARG 6 HB3 0.02 -0.07 0.10 -0.04 1.80 1.80 3kl4A1 ARG 6 HG2 0.02 -0.09 -0.04 -0.04 1.67 1.51 3kl4A1 ARG 6 HG3 0.01 0.08 0.23 -0.04 1.67 1.95 3kl4A1 ARG 6 HD2 0.00 -0.26 0.09 -0.04 3.22 3.01 3kl4A1 ARG 6 HD3 -0.00 0.15 -0.04 -0.04 3.22 3.29 3kl4A1 ASP 7 H 0.04 0.21 -0.45 -0.55 8.40 7.65 3kl4A1 ASP 7 HA 0.04 0.00 0.45 -0.75 4.63 4.37 3kl4A1 ASP 7 HB2 0.04 0.18 0.12 -0.04 2.71 3.02 3kl4A1 ASP 7 HB3 0.04 -0.02 0.02 -0.04 2.70 2.69 3kl4A1 ALA 8 H 0.09 0.46 0.06 -0.55 8.40 8.46 3kl4A1 ALA 8 HA 0.12 -0.04 0.39 -0.75 4.34 4.06 3kl4A1 ALA 8 HB3 0.21 0.03 0.11 -0.04 1.41 1.72 3kl4A1 VAL 9 H 0.09 0.39 -0.91 -0.55 8.24 7.26 3kl4A1 VAL 9 HA -0.07 0.03 0.72 -0.75 4.13 4.06 3kl4A1 VAL 9 HB 0.04 0.25 0.19 -0.04 2.12 2.55 3kl4A1 VAL 9 HG13 -0.02 -0.06 -0.13 -0.04 0.97 0.73 3kl4A1 VAL 9 HG23 0.12 0.07 -0.14 -0.04 0.95 0.97 3kl4A1 ARG 10 H 0.04 0.63 0.34 -0.55 8.46 8.92 3kl4A1 ARG 10 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 3kl4A1 ARG 10 HB2 0.03 0.05 0.14 -0.04 1.90 2.08 3kl4A1 ARG 10 HB3 0.03 0.02 0.05 -0.04 1.80 1.86 3kl4A1 ARG 10 HG2 0.01 -0.03 0.02 -0.04 1.67 1.64 3kl4A1 ARG 10 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 3kl4A1 ARG 10 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 3kl4A1 ARG 10 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3kl4A1 LYS 11 H 0.06 0.37 -0.52 -0.55 8.42 7.78 3kl4A1 LYS 11 HA 0.03 0.14 0.62 -0.75 4.32 4.35 3kl4A1 LYS 11 HB2 0.09 0.02 0.07 -0.04 1.87 2.01 3kl4A1 LYS 11 HB3 0.06 -0.05 -0.05 -0.04 1.79 1.71 3kl4A1 LYS 11 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.40 3kl4A1 LYS 11 HG3 0.05 0.11 -0.09 -0.04 1.46 1.48 3kl4A1 LYS 11 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 3kl4A1 LYS 11 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 3kl4A1 LYS 11 HE2 0.07 -0.01 -0.24 -0.04 2.99 2.77 3kl4A1 LYS 11 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 3kl4A1 PHE 12 H 0.15 0.37 -0.09 -0.55 8.34 8.22 3kl4A1 PHE 12 HA -0.07 -0.05 0.31 -0.75 4.62 4.06 3kl4A1 PHE 12 HB2 -0.20 0.10 0.19 -0.04 3.15 3.20 3kl4A1 PHE 12 HB3 -0.26 0.09 0.12 -0.04 3.06 2.97 3kl4A1 PHE 12 HD2 -0.13 0.03 -0.13 -0.04 7.28 7.01 3kl4A1 PHE 12 HE2 -0.09 -0.00 -0.12 -0.04 7.38 7.13 3kl4A1 PHE 12 HZ -0.56 0.01 0.04 -0.04 7.32 6.77 3kl4A1 LEU 13 H 0.04 0.25 -1.13 -0.55 8.37 6.99 3kl4A1 LEU 13 HA -0.10 0.10 0.94 -0.75 4.35 4.54 3kl4A1 LEU 13 HB2 0.02 0.11 0.03 -0.04 1.64 1.75 3kl4A1 LEU 13 HB3 0.00 -0.09 0.16 -0.04 1.64 1.67 3kl4A1 LEU 13 HG 0.12 0.08 -0.16 -0.04 1.64 1.64 3kl4A1 LEU 13 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 3kl4A1 LEU 13 HD23 0.08 0.00 -0.12 -0.04 0.89 0.80 3kl4A1 THR 14 H -0.07 0.55 -0.31 -0.55 8.28 7.90 3kl4A1 THR 14 HA -0.03 0.15 0.82 -0.75 4.39 4.57 3kl4A1 THR 14 HB -0.01 0.01 0.15 -0.04 4.32 4.43 3kl4A1 THR 14 HG23 -0.01 -0.02 0.10 -0.04 1.22 1.24 3kl4A1 GLY 15 H -0.10 0.13 -0.16 -0.55 8.43 7.75 3kl4A1 GLY 15 HA2 -0.10 -0.01 0.28 -0.51 4.01 3.67 3kl4A1 GLY 15 HA3 -0.06 0.02 0.29 -0.51 4.01 3.75 3kl4A1 SER 16 H -0.09 0.04 -0.26 -0.55 8.46 7.60 3kl4A1 SER 16 HA -0.02 0.15 0.44 -0.75 4.49 4.30 3kl4A1 SER 16 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.81 3kl4A1 SER 16 HB3 -0.01 0.07 -0.04 -0.04 3.93 3.90 3kl4A1 THR 17 H -0.06 0.11 -0.06 -0.55 8.28 7.72 3kl4A1 THR 17 HA -0.02 0.18 0.53 -0.75 4.39 4.33 3kl4A1 THR 17 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 3kl4A1 THR 17 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.99 3kl4A1 PRO 18 HA 0.02 0.08 0.45 -0.51 4.44 4.48 3kl4A1 PRO 18 HB2 0.01 -0.14 0.03 -0.04 2.28 2.14 3kl4A1 PRO 18 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3kl4A1 PRO 18 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 3kl4A1 PRO 18 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 3kl4A1 PRO 18 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 3kl4A1 PRO 18 HD3 -0.00 0.20 0.16 -0.04 3.65 3.97 3kl4A1 TYR 19 H 0.13 0.16 0.18 -0.55 8.29 8.21 3kl4A1 TYR 19 HA -0.10 0.12 0.38 -0.75 4.56 4.21 3kl4A1 TYR 19 HB2 -0.04 0.04 0.16 -0.04 3.06 3.18 3kl4A1 TYR 19 HB3 -0.02 -0.04 0.21 -0.04 2.98 3.10 3kl4A1 TYR 19 HD2 -0.02 -0.07 -0.03 -0.04 7.15 6.99 3kl4A1 TYR 19 HE2 0.08 0.12 -0.17 -0.04 6.85 6.84 3kl4A1 GLU 20 H 0.11 0.14 0.00 -0.55 8.60 8.30 3kl4A1 GLU 20 HA -0.39 0.13 0.58 -0.75 4.29 3.85 3kl4A1 GLU 20 HB2 0.02 0.00 0.05 -0.04 2.09 2.13 3kl4A1 GLU 20 HB3 -0.03 0.06 0.07 -0.04 1.99 2.05 3kl4A1 GLU 20 HG2 0.22 0.03 0.02 -0.04 2.34 2.56 3kl4A1 GLU 20 HG3 0.24 -0.04 0.08 -0.04 2.34 2.59 3kl4A1 LYS 21 H -0.02 0.10 -0.27 -0.55 8.42 7.68 3kl4A1 LYS 21 HA -0.01 0.09 0.41 -0.75 4.32 4.05 3kl4A1 LYS 21 HB2 -0.00 0.06 -0.01 -0.04 1.87 1.87 3kl4A1 LYS 21 HB3 0.00 0.03 0.09 -0.04 1.79 1.88 3kl4A1 LYS 21 HG2 0.00 0.04 0.00 -0.04 1.46 1.47 3kl4A1 LYS 21 HG3 0.01 -0.10 -0.00 -0.04 1.46 1.33 3kl4A1 LYS 21 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3kl4A1 LYS 21 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3kl4A1 LYS 21 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 3kl4A1 LYS 21 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3kl4A1 ALA 22 H -0.07 0.17 -0.80 -0.55 8.40 7.15 3kl4A1 ALA 22 HA 0.07 0.11 0.76 -0.75 4.34 4.52 3kl4A1 ALA 22 HB3 0.00 0.05 -0.02 -0.04 1.41 1.40 3kl4A1 VAL 23 H -0.14 0.45 0.16 -0.55 8.24 8.17 3kl4A1 VAL 23 HA -0.42 0.03 0.43 -0.75 4.13 3.42 3kl4A1 VAL 23 HB -0.32 0.05 0.25 -0.04 2.12 2.06 3kl4A1 VAL 23 HG13 -0.24 0.00 -0.13 -0.04 0.97 0.56 3kl4A1 VAL 23 HG23 -0.94 0.04 0.08 -0.04 0.95 0.10 3kl4A1 ASP 24 H -0.06 0.36 -0.27 -0.55 8.40 7.88 3kl4A1 ASP 24 HA 0.00 0.03 0.36 -0.75 4.63 4.27 3kl4A1 ASP 24 HB2 -0.00 0.06 0.00 -0.04 2.71 2.72 3kl4A1 ASP 24 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 3kl4A1 GLU 25 H 0.05 0.27 -0.24 -0.55 8.60 8.13 3kl4A1 GLU 25 HA 0.05 0.01 0.39 -0.75 4.29 3.97 3kl4A1 GLU 25 HB2 0.06 0.10 0.17 -0.04 2.09 2.38 3kl4A1 GLU 25 HB3 0.11 0.06 0.05 -0.04 1.99 2.17 3kl4A1 GLU 25 HG2 0.06 -0.06 0.09 -0.04 2.34 2.39 3kl4A1 GLU 25 HG3 0.04 0.00 0.06 -0.04 2.34 2.40 3kl4A1 PHE 26 H 0.15 0.50 -0.35 -0.55 8.34 8.10 3kl4A1 PHE 26 HA -0.03 0.03 0.45 -0.75 4.62 4.31 3kl4A1 PHE 26 HB2 -0.28 0.03 0.14 -0.04 3.15 2.99 3kl4A1 PHE 26 HB3 -0.17 0.19 0.24 -0.04 3.06 3.28 3kl4A1 PHE 26 HD2 0.09 0.02 -0.00 -0.04 7.28 7.35 3kl4A1 PHE 26 HE2 -0.17 -0.01 -0.14 -0.04 7.38 7.03 3kl4A1 PHE 26 HZ -0.11 -0.02 -0.09 -0.04 7.32 7.06 3kl4A1 ILE 27 H 0.07 0.55 0.09 -0.55 8.25 8.41 3kl4A1 ILE 27 HA -0.20 -0.05 0.33 -0.75 4.18 3.51 3kl4A1 ILE 27 HB 0.01 0.09 0.03 -0.04 1.89 1.97 3kl4A1 ILE 27 HG12 0.06 0.39 0.10 -0.04 1.49 2.00 3kl4A1 ILE 27 HG13 0.05 -0.03 -0.05 -0.04 1.21 1.14 3kl4A1 ILE 27 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 3kl4A1 ILE 27 HD13 0.17 -0.03 0.00 -0.04 0.88 0.98 3kl4A1 LYS 28 H 0.00 0.54 -0.54 -0.55 8.42 7.87 3kl4A1 LYS 28 HA 0.01 0.00 0.47 -0.75 4.32 4.05 3kl4A1 LYS 28 HB2 0.02 0.16 0.23 -0.04 1.87 2.23 3kl4A1 LYS 28 HB3 0.02 -0.07 0.04 -0.04 1.79 1.74 3kl4A1 LYS 28 HG2 0.02 0.56 -0.04 -0.04 1.46 1.96 3kl4A1 LYS 28 HG3 0.02 -0.08 -0.05 -0.04 1.46 1.31 3kl4A1 LYS 28 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 3kl4A1 LYS 28 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.56 3kl4A1 LYS 28 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 3kl4A1 LYS 28 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 3kl4A1 ASP 29 H -0.00 0.71 0.12 -0.55 8.40 8.68 3kl4A1 ASP 29 HA -0.01 -0.03 0.42 -0.75 4.63 4.25 3kl4A1 ASP 29 HB2 0.05 0.13 0.23 -0.04 2.71 3.08 3kl4A1 ASP 29 HB3 0.03 -0.07 0.06 -0.04 2.70 2.68 3kl4A1 LEU 30 H -0.24 0.71 -0.15 -0.55 8.37 8.13 3kl4A1 LEU 30 HA -0.22 0.05 0.47 -0.75 4.35 3.89 3kl4A1 LEU 30 HB2 -0.82 0.05 -0.03 -0.04 1.64 0.80 3kl4A1 LEU 30 HB3 -0.33 0.01 0.09 -0.04 1.64 1.36 3kl4A1 LEU 30 HG -0.22 -0.07 -0.19 -0.04 1.64 1.12 3kl4A1 LEU 30 HD13 -0.37 0.00 -0.05 -0.04 0.93 0.48 3kl4A1 LEU 30 HD23 -0.28 0.00 -0.08 -0.04 0.89 0.49 3kl4A1 GLN 31 H -0.13 0.50 -0.06 -0.55 8.47 8.23 3kl4A1 GLN 31 HA -0.15 -0.07 0.35 -0.75 4.36 3.74 3kl4A1 GLN 31 HB2 -0.00 0.24 0.19 -0.04 2.15 2.53 3kl4A1 GLN 31 HB3 -0.05 -0.11 0.03 -0.04 2.02 1.85 3kl4A1 GLN 31 HG2 -0.11 -0.12 0.02 -0.04 2.40 2.15 3kl4A1 GLN 31 HG3 -0.04 0.46 0.22 -0.04 2.39 3.00 3kl4A1 GLN 31 HE21 0.34 -0.05 -0.02 -0.04 6.97 7.20 3kl4A1 GLN 31 HE22 0.16 0.08 0.05 -0.04 7.69 7.93 3kl4A1 LYS 32 H -0.04 0.53 -0.30 -0.55 8.42 8.05 3kl4A1 LYS 32 HA -0.01 -0.03 0.34 -0.75 4.32 3.87 3kl4A1 LYS 32 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 3kl4A1 LYS 32 HB3 -0.01 0.10 0.14 -0.04 1.79 1.97 3kl4A1 LYS 32 HG2 0.00 0.00 -0.22 -0.04 1.46 1.20 3kl4A1 LYS 32 HG3 0.01 -0.05 0.00 -0.04 1.46 1.38 3kl4A1 LYS 32 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 3kl4A1 LYS 32 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 3kl4A1 LYS 32 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3kl4A1 LYS 32 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 3kl4A1 SER 33 H -0.04 0.57 -0.14 -0.55 8.46 8.30 3kl4A1 SER 33 HA -0.00 0.15 0.49 -0.75 4.49 4.37 3kl4A1 SER 33 HB2 -0.04 -0.01 0.23 -0.04 3.95 4.09 3kl4A1 SER 33 HB3 -0.00 -0.06 0.15 -0.04 3.93 3.99 3kl4A1 LEU 34 H -0.06 0.90 0.03 -0.55 8.37 8.69 3kl4A1 LEU 34 HA 0.03 -0.02 0.33 -0.75 4.35 3.94 3kl4A1 LEU 34 HB2 -0.09 0.04 0.11 -0.04 1.64 1.65 3kl4A1 LEU 34 HB3 -0.03 -0.08 -0.08 -0.04 1.64 1.41 3kl4A1 LEU 34 HG -0.09 0.17 -0.06 -0.04 1.64 1.62 3kl4A1 LEU 34 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.67 3kl4A1 LEU 34 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 3kl4A1 ILE 35 H -0.06 0.68 -0.06 -0.55 8.25 8.26 3kl4A1 ILE 35 HA -0.04 0.07 0.39 -0.75 4.18 3.84 3kl4A1 ILE 35 HB -0.02 0.15 0.07 -0.04 1.89 2.05 3kl4A1 ILE 35 HG12 -0.14 -0.11 0.03 -0.04 1.49 1.23 3kl4A1 ILE 35 HG13 -0.13 0.28 0.17 -0.04 1.21 1.49 3kl4A1 ILE 35 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.80 3kl4A1 ILE 35 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.73 3kl4A1 SER 36 H -0.01 0.59 -0.31 -0.55 8.46 8.17 3kl4A1 SER 36 HA -0.00 -0.04 0.46 -0.75 4.49 4.15 3kl4A1 SER 36 HB2 0.00 -0.15 0.17 -0.04 3.95 3.94 3kl4A1 SER 36 HB3 -0.00 0.38 0.24 -0.04 3.93 4.50 3kl4A1 SER 37 H 0.00 0.35 -0.96 -0.55 8.46 7.31 3kl4A1 SER 37 HA 0.01 0.27 0.78 -0.75 4.49 4.79 3kl4A1 SER 37 HB2 0.03 0.23 -0.05 -0.04 3.95 4.12 3kl4A1 SER 37 HB3 0.04 0.05 0.08 -0.04 3.93 4.06 3kl4A1 ASP 38 H -0.00 0.52 -0.24 -0.55 8.40 8.13 3kl4A1 ASP 38 HA -0.01 0.13 0.32 -0.75 4.63 4.32 3kl4A1 ASP 38 HB2 -0.01 0.04 -0.23 -0.04 2.71 2.46 3kl4A1 ASP 38 HB3 -0.01 -0.04 0.35 -0.04 2.70 2.96 3kl4A1 VAL 39 H 0.00 0.44 -0.12 -0.55 8.24 8.01 3kl4A1 VAL 39 HA 0.01 0.06 0.35 -0.75 4.13 3.80 3kl4A1 VAL 39 HB -0.00 -0.04 -0.27 -0.04 2.12 1.76 3kl4A1 VAL 39 HG13 0.04 0.04 -0.19 -0.04 0.97 0.82 3kl4A1 VAL 39 HG23 0.09 0.04 -0.22 -0.04 0.95 0.82 3kl4A1 ASN 40 H 0.02 0.17 0.11 -0.55 8.53 8.29 3kl4A1 ASN 40 HA -0.01 0.07 0.30 -0.75 4.76 4.37 3kl4A1 ASN 40 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 3kl4A1 ASN 40 HB3 0.03 0.05 0.12 -0.04 2.79 2.95 3kl4A1 ASN 40 HD21 -0.03 0.01 0.02 -0.04 7.03 7.00 3kl4A1 ASN 40 HD22 -0.03 0.11 0.04 -0.04 7.74 7.82 3kl4A1 VAL 41 H -0.02 0.16 0.19 -0.55 8.24 8.03 3kl4A1 VAL 41 HA -0.18 0.12 0.43 -0.75 4.13 3.75 3kl4A1 VAL 41 HB 0.09 0.03 0.03 -0.04 2.12 2.22 3kl4A1 VAL 41 HG13 -0.01 0.03 0.08 -0.04 0.97 1.03 3kl4A1 VAL 41 HG23 0.05 0.00 0.09 -0.04 0.95 1.05 3kl4A1 LYS 42 H 0.01 0.12 -0.04 -0.55 8.42 7.95 3kl4A1 LYS 42 HA 0.12 0.08 0.35 -0.75 4.32 4.11 3kl4A1 LYS 42 HB2 0.04 0.08 0.04 -0.04 1.87 1.99 3kl4A1 LYS 42 HB3 0.04 -0.00 0.09 -0.04 1.79 1.88 3kl4A1 LYS 42 HG2 0.01 -0.19 -0.03 -0.04 1.46 1.21 3kl4A1 LYS 42 HG3 0.02 0.11 -0.30 -0.04 1.46 1.25 3kl4A1 LYS 42 HD2 0.01 0.07 -0.05 -0.04 1.69 1.68 3kl4A1 LYS 42 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3kl4A1 LYS 42 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 3kl4A1 LYS 42 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 3kl4A1 LEU 43 H -0.02 0.07 -0.57 -0.55 8.37 7.30 3kl4A1 LEU 43 HA -0.00 0.11 0.40 -0.75 4.35 4.11 3kl4A1 LEU 43 HB2 -0.02 0.17 0.01 -0.04 1.64 1.76 3kl4A1 LEU 43 HB3 0.00 0.04 -0.05 -0.04 1.64 1.59 3kl4A1 LEU 43 HG 0.03 -0.14 0.00 -0.04 1.64 1.48 3kl4A1 LEU 43 HD13 0.06 0.02 -0.03 -0.04 0.93 0.95 3kl4A1 LEU 43 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3kl4A1 VAL 44 H -0.18 0.38 -0.09 -0.55 8.24 7.81 3kl4A1 VAL 44 HA -0.17 0.03 0.38 -0.75 4.13 3.62 3kl4A1 VAL 44 HB -0.81 0.04 0.13 -0.04 2.12 1.44 3kl4A1 VAL 44 HG13 -0.28 -0.00 -0.03 -0.04 0.97 0.62 3kl4A1 VAL 44 HG23 -0.20 0.06 -0.04 -0.04 0.95 0.73 3kl4A1 PHE 45 H -0.60 0.48 -0.05 -0.55 8.34 7.61 3kl4A1 PHE 45 HA -0.02 0.02 0.35 -0.75 4.62 4.21 3kl4A1 PHE 45 HB2 -0.01 0.07 0.01 -0.04 3.15 3.18 3kl4A1 PHE 45 HB3 -0.01 -0.00 0.03 -0.04 3.06 3.04 3kl4A1 PHE 45 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 3kl4A1 PHE 45 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 3kl4A1 PHE 45 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 3kl4A1 SER 46 H 0.01 0.23 -0.69 -0.55 8.46 7.45 3kl4A1 SER 46 HA 0.05 0.00 0.42 -0.75 4.49 4.21 3kl4A1 SER 46 HB2 0.03 0.21 0.20 -0.04 3.95 4.35 3kl4A1 SER 46 HB3 -0.00 0.20 0.25 -0.04 3.93 4.34 3kl4A1 LEU 47 H -0.04 0.75 0.05 -0.55 8.37 8.58 3kl4A1 LEU 47 HA -0.05 0.01 0.28 -0.75 4.35 3.84 3kl4A1 LEU 47 HB2 -0.08 0.08 0.10 -0.04 1.64 1.71 3kl4A1 LEU 47 HB3 -0.10 0.00 0.15 -0.04 1.64 1.66 3kl4A1 LEU 47 HG -0.11 -0.04 -0.25 -0.04 1.64 1.20 3kl4A1 LEU 47 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.63 3kl4A1 LEU 47 HD23 -0.17 -0.03 -0.13 -0.04 0.89 0.52 3kl4A1 THR 48 H -0.05 0.65 -0.03 -0.55 8.28 8.31 3kl4A1 THR 48 HA -0.04 -0.02 0.32 -0.75 4.39 3.90 3kl4A1 THR 48 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 3kl4A1 THR 48 HG23 -0.05 0.14 0.04 -0.04 1.22 1.31 3kl4A1 ALA 49 H 0.03 0.44 -0.74 -0.55 8.40 7.58 3kl4A1 ALA 49 HA 0.04 -0.05 0.46 -0.75 4.34 4.03 3kl4A1 ALA 49 HB3 0.04 0.12 0.23 -0.04 1.41 1.76 3kl4A1 LYS 50 H 0.00 0.51 0.12 -0.55 8.42 8.50 3kl4A1 LYS 50 HA 0.01 -0.01 0.43 -0.75 4.32 3.99 3kl4A1 LYS 50 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3kl4A1 LYS 50 HB3 -0.03 0.07 0.01 -0.04 1.79 1.80 3kl4A1 LYS 50 HG2 -0.02 0.03 0.03 -0.04 1.46 1.45 3kl4A1 LYS 50 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 3kl4A1 LYS 50 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 3kl4A1 LYS 50 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 3kl4A1 LYS 50 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3kl4A1 LYS 50 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 3kl4A1 ILE 51 H -0.01 0.25 -1.04 -0.55 8.25 6.90 3kl4A1 ILE 51 HA -0.06 0.11 0.70 -0.75 4.18 4.18 3kl4A1 ILE 51 HB -0.02 0.15 0.15 -0.04 1.89 2.13 3kl4A1 ILE 51 HG12 -0.14 0.02 -0.12 -0.04 1.49 1.21 3kl4A1 ILE 51 HG13 -0.09 0.22 -0.18 -0.04 1.21 1.13 3kl4A1 ILE 51 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 3kl4A1 ILE 51 HD13 -0.15 -0.05 -0.15 -0.04 0.88 0.49 3kl4A1 LYS 52 H 0.03 0.54 0.16 -0.55 8.42 8.59 3kl4A1 LYS 52 HA 0.09 0.04 0.57 -0.75 4.32 4.27 3kl4A1 LYS 52 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 3kl4A1 LYS 52 HB3 0.06 -0.06 0.10 -0.04 1.79 1.85 3kl4A1 LYS 52 HG2 0.07 -0.08 -0.01 -0.04 1.46 1.40 3kl4A1 LYS 52 HG3 0.04 0.27 0.10 -0.04 1.46 1.84 3kl4A1 LYS 52 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3kl4A1 LYS 52 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.64 3kl4A1 LYS 52 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.95 3kl4A1 LYS 52 HE3 0.05 0.01 -0.06 -0.04 2.99 2.94 3kl4A1 GLU 53 H 0.04 0.39 -0.16 -0.55 8.60 8.31 3kl4A1 GLU 53 HA 0.05 0.06 0.44 -0.75 4.29 4.09 3kl4A1 GLU 53 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 3kl4A1 GLU 53 HB3 0.04 -0.00 -0.07 -0.04 1.99 1.92 3kl4A1 GLU 53 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 3kl4A1 GLU 53 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 3kl4A1 ARG 54 H 0.04 0.26 -0.36 -0.55 8.46 7.85 3kl4A1 ARG 54 HA 0.10 -0.03 0.52 -0.75 4.34 4.18 3kl4A1 ARG 54 HB2 -0.03 0.08 0.12 -0.04 1.90 2.02 3kl4A1 ARG 54 HB3 0.03 -0.01 0.02 -0.04 1.80 1.79 3kl4A1 ARG 54 HG2 0.03 -0.09 0.04 -0.04 1.67 1.61 3kl4A1 ARG 54 HG3 -0.00 0.45 0.21 -0.04 1.67 2.29 3kl4A1 ARG 54 HD2 -0.05 0.01 0.05 -0.04 3.22 3.18 3kl4A1 ARG 54 HD3 -0.11 -0.03 0.06 -0.04 3.22 3.10 3kl4A1 LEU 55 H 0.10 0.44 -0.12 -0.55 8.37 8.24 3kl4A1 LEU 55 HA 0.31 0.03 0.27 -0.75 4.35 4.21 3kl4A1 LEU 55 HB2 0.21 0.03 0.15 -0.04 1.64 1.98 3kl4A1 LEU 55 HB3 0.16 0.06 0.04 -0.04 1.64 1.86 3kl4A1 LEU 55 HG 0.35 0.05 0.10 -0.04 1.64 2.11 3kl4A1 LEU 55 HD13 0.26 -0.04 0.02 -0.04 0.93 1.13 3kl4A1 LEU 55 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 3kl4A1 ASN 56 H 0.13 -0.00 -1.28 -0.55 8.53 6.83 3kl4A1 ASN 56 HA 0.13 0.05 0.65 -0.75 4.76 4.83 3kl4A1 ASN 56 HB2 0.08 0.12 0.18 -0.04 2.88 3.23 3kl4A1 ASN 56 HB3 0.08 -0.06 0.05 -0.04 2.79 2.81 3kl4A1 ASN 56 HD21 0.05 -0.08 -0.01 -0.04 7.03 6.95 3kl4A1 ASN 56 HD22 0.06 -0.00 -0.03 -0.04 7.74 7.72 3kl4A1 LYS 57 H 0.10 0.37 0.20 -0.55 8.42 8.54 3kl4A1 LYS 57 HA 0.08 0.05 0.50 -0.75 4.32 4.19 3kl4A1 LYS 57 HB2 0.09 -0.03 0.06 -0.04 1.87 1.94 3kl4A1 LYS 57 HB3 0.06 -0.05 0.06 -0.04 1.79 1.81 3kl4A1 LYS 57 HG2 0.06 -0.06 0.05 -0.04 1.46 1.47 3kl4A1 LYS 57 HG3 0.07 0.29 0.20 -0.04 1.46 1.98 3kl4A1 LYS 57 HD2 0.05 -0.01 0.00 -0.04 1.69 1.70 3kl4A1 LYS 57 HD3 0.04 -0.04 0.01 -0.04 1.68 1.66 3kl4A1 LYS 57 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 3kl4A1 LYS 57 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 3kl4A1 GLU 58 H 0.19 0.09 0.09 -0.55 8.60 8.42 3kl4A1 GLU 58 HA 0.17 -0.08 0.37 -0.75 4.29 3.99 3kl4A1 GLU 58 HB2 0.76 0.08 -0.08 -0.04 2.09 2.81 3kl4A1 GLU 58 HB3 0.65 -0.01 -0.02 -0.04 1.99 2.57 3kl4A1 GLU 58 HG2 0.18 -0.04 0.22 -0.04 2.34 2.67 3kl4A1 GLU 58 HG3 0.18 -0.05 0.02 -0.04 2.34 2.46 3kl4A1 LYS 59 H -0.03 0.04 0.17 -0.55 8.42 8.05 3kl4A1 LYS 59 HA -0.13 0.24 0.84 -0.75 4.32 4.51 3kl4A1 LYS 59 HB2 -0.11 -0.09 0.12 -0.04 1.87 1.75 3kl4A1 LYS 59 HB3 -0.14 0.01 0.00 -0.04 1.79 1.63 3kl4A1 LYS 59 HG2 -0.00 0.19 0.03 -0.04 1.46 1.63 3kl4A1 LYS 59 HG3 -0.03 -0.11 0.03 -0.04 1.46 1.31 3kl4A1 LYS 59 HD2 -0.04 -0.10 0.03 -0.04 1.69 1.54 3kl4A1 LYS 59 HD3 -0.01 0.18 -0.06 -0.04 1.68 1.76 3kl4A1 LYS 59 HE2 -0.00 -0.12 0.02 -0.04 2.99 2.85 3kl4A1 LYS 59 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 3kl4A1 PRO 60 HA -1.84 0.07 0.37 -0.51 4.44 2.53 3kl4A1 PRO 60 HB2 -0.33 -0.04 0.06 -0.04 2.28 1.92 3kl4A1 PRO 60 HB3 -0.53 0.03 0.02 -0.04 2.02 1.49 3kl4A1 PRO 60 HG2 -0.17 -0.06 0.08 -0.04 2.03 1.84 3kl4A1 PRO 60 HG3 -0.62 0.06 0.02 -0.04 2.03 1.45 3kl4A1 PRO 60 HD2 -0.23 0.03 0.18 -0.04 3.68 3.62 3kl4A1 PRO 60 HD3 -0.17 0.37 0.26 -0.04 3.65 4.07 3kl4A1 PRO 61 HA -0.17 0.07 0.63 -0.51 4.44 4.47 3kl4A1 PRO 61 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 3kl4A1 PRO 61 HB3 -0.07 0.02 0.11 -0.04 2.02 2.05 3kl4A1 PRO 61 HG2 -0.04 0.01 0.05 -0.04 2.03 2.00 3kl4A1 PRO 61 HG3 -0.22 0.10 0.03 -0.04 2.03 1.89 3kl4A1 PRO 61 HD2 -0.46 -0.00 0.16 -0.04 3.68 3.33 3kl4A1 PRO 61 HD3 -1.34 0.30 0.17 -0.04 3.65 2.75 3kl4A1 SER 62 H -0.06 0.11 0.12 -0.55 8.46 8.08 3kl4A1 SER 62 HA -0.03 0.03 0.34 -0.75 4.49 4.08 3kl4A1 SER 62 HB2 -0.02 0.04 -0.09 -0.04 3.95 3.85 3kl4A1 SER 62 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 3kl4A1 VAL 63 H -0.00 0.12 0.07 -0.55 8.24 7.88 3kl4A1 VAL 63 HA 0.01 -0.07 0.25 -0.75 4.13 3.56 3kl4A1 VAL 63 HB 0.00 -0.01 -0.19 -0.04 2.12 1.88 3kl4A1 VAL 63 HG13 0.01 0.11 -0.22 -0.04 0.97 0.83 3kl4A1 VAL 63 HG23 0.01 -0.04 0.03 -0.04 0.95 0.91 3kl4A1 LEU 64 H -0.00 0.24 -0.69 -0.55 8.37 7.37 3kl4A1 LEU 64 HA 0.08 0.04 0.87 -0.75 4.35 4.59 3kl4A1 LEU 64 HB2 -0.02 0.58 0.07 -0.04 1.64 2.24 3kl4A1 LEU 64 HB3 0.20 -0.17 -0.04 -0.04 1.64 1.59 3kl4A1 LEU 64 HG 0.05 0.28 -0.36 -0.04 1.64 1.57 3kl4A1 LEU 64 HD13 0.20 -0.02 -0.01 -0.04 0.93 1.05 3kl4A1 LEU 64 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.88 3kl4A1 GLU 65 H 0.07 0.14 0.02 -0.55 8.60 8.28 3kl4A1 GLU 65 HA 0.02 0.11 0.41 -0.75 4.29 4.07 3kl4A1 GLU 65 HB2 0.02 0.11 0.10 -0.04 2.09 2.29 3kl4A1 GLU 65 HB3 0.06 -0.14 0.15 -0.04 1.99 2.02 3kl4A1 GLU 65 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 3kl4A1 GLU 65 HG3 0.02 -0.23 0.01 -0.04 2.34 2.10 3kl4A1 ARG 66 H -0.02 0.16 0.19 -0.55 8.46 8.24 3kl4A1 ARG 66 HA 0.08 0.20 0.37 -0.75 4.34 4.24 3kl4A1 ARG 66 HB2 -0.14 -0.11 0.12 -0.04 1.90 1.73 3kl4A1 ARG 66 HB3 -0.83 0.05 0.06 -0.04 1.80 1.03 3kl4A1 ARG 66 HG2 -0.29 0.12 0.11 -0.04 1.67 1.57 3kl4A1 ARG 66 HG3 -0.15 -0.02 0.17 -0.04 1.67 1.63 3kl4A1 ARG 66 HD2 -0.70 -0.02 0.06 -0.04 3.22 2.52 3kl4A1 ARG 66 HD3 -0.23 0.05 0.07 -0.04 3.22 3.07 3kl4A1 LYS 67 H 0.14 -0.03 -0.42 -0.55 8.42 7.57 3kl4A1 LYS 67 HA 0.52 0.18 0.67 -0.75 4.32 4.94 3kl4A1 LYS 67 HB2 -0.15 0.07 0.03 -0.04 1.87 1.78 3kl4A1 LYS 67 HB3 -0.09 -0.02 0.06 -0.04 1.79 1.70 3kl4A1 LYS 67 HG2 -0.00 -0.12 0.04 -0.04 1.46 1.34 3kl4A1 LYS 67 HG3 0.05 0.02 -0.12 -0.04 1.46 1.38 3kl4A1 LYS 67 HD2 -0.43 0.29 0.09 -0.04 1.69 1.60 3kl4A1 LYS 67 HD3 -0.35 -0.05 0.07 -0.04 1.68 1.31 3kl4A1 LYS 67 HE2 -0.07 -0.05 0.01 -0.04 2.99 2.83 3kl4A1 LYS 67 HE3 -0.05 0.02 0.01 -0.04 2.99 2.92 3kl4A1 GLU 68 H 0.17 0.07 -0.03 -0.55 8.60 8.26 3kl4A1 GLU 68 HA 0.16 0.03 0.42 -0.75 4.29 4.15 3kl4A1 GLU 68 HB2 0.14 -0.01 0.13 -0.04 2.09 2.31 3kl4A1 GLU 68 HB3 0.10 0.07 0.01 -0.04 1.99 2.13 3kl4A1 GLU 68 HG2 0.06 0.02 0.03 -0.04 2.34 2.42 3kl4A1 GLU 68 HG3 0.07 -0.09 0.08 -0.04 2.34 2.36 3kl4A1 TRP 69 H 0.39 0.55 -0.27 -0.55 7.97 8.09 3kl4A1 TRP 69 HA 0.07 0.06 0.30 -0.75 4.62 4.30 3kl4A1 TRP 69 HB2 0.06 0.05 -0.02 -0.04 3.23 3.29 3kl4A1 TRP 69 HB3 0.11 0.13 -0.13 -0.04 3.23 3.29 3kl4A1 TRP 69 HD1 0.18 0.09 -0.06 -0.04 7.22 7.39 3kl4A1 TRP 69 HE1 0.13 0.13 -0.14 -0.04 10.20 10.27 3kl4A1 TRP 69 HE3 0.05 -0.02 -0.02 -0.04 7.59 7.56 3kl4A1 TRP 69 HZ2 0.07 0.13 -0.38 -0.04 7.44 7.21 3kl4A1 TRP 69 HZ3 0.04 0.01 -0.09 -0.04 7.13 7.05 3kl4A1 TRP 69 HH2 0.04 -0.05 -0.16 -0.04 7.19 6.99 3kl4A1 PHE 70 H 0.40 0.10 -0.75 -0.55 8.34 7.54 3kl4A1 PHE 70 HA -0.37 0.05 0.32 -0.75 4.62 3.87 3kl4A1 PHE 70 HB2 0.26 0.09 0.22 -0.04 3.15 3.68 3kl4A1 PHE 70 HB3 0.24 0.51 0.35 -0.04 3.06 4.12 3kl4A1 PHE 70 HD2 -0.20 0.05 0.02 -0.04 7.28 7.10 3kl4A1 PHE 70 HE2 -0.36 0.00 -0.02 -0.04 7.38 6.96 3kl4A1 PHE 70 HZ 0.07 -0.02 -0.01 -0.04 7.32 7.31 3kl4A1 ILE 71 H 0.14 0.47 0.04 -0.55 8.25 8.35 3kl4A1 ILE 71 HA -0.35 -0.07 0.37 -0.75 4.18 3.38 3kl4A1 ILE 71 HB -0.00 0.14 0.08 -0.04 1.89 2.06 3kl4A1 ILE 71 HG12 0.23 0.19 0.08 -0.04 1.49 1.95 3kl4A1 ILE 71 HG13 0.07 -0.02 -0.04 -0.04 1.21 1.17 3kl4A1 ILE 71 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 3kl4A1 ILE 71 HD13 -0.24 -0.02 -0.03 -0.04 0.88 0.55 3kl4A1 SER 72 H -0.08 0.58 -0.36 -0.55 8.46 8.05 3kl4A1 SER 72 HA -0.03 -0.07 0.29 -0.75 4.49 3.92 3kl4A1 SER 72 HB2 0.05 -0.05 0.04 -0.04 3.95 3.96 3kl4A1 SER 72 HB3 -0.10 0.43 0.13 -0.04 3.93 4.35 3kl4A1 ILE 73 H -0.46 0.58 -0.47 -0.55 8.25 7.35 3kl4A1 ILE 73 HA -0.28 0.06 0.54 -0.75 4.18 3.74 3kl4A1 ILE 73 HB -0.54 0.17 0.16 -0.04 1.89 1.64 3kl4A1 ILE 73 HG12 -1.21 0.23 -0.00 -0.04 1.49 0.47 3kl4A1 ILE 73 HG13 -0.79 -0.03 -0.07 -0.04 1.21 0.27 3kl4A1 ILE 73 HG23 -0.23 -0.03 -0.06 -0.04 0.93 0.57 3kl4A1 ILE 73 HD13 -0.52 -0.01 -0.09 -0.04 0.88 0.21 3kl4A1 VAL 74 H -0.44 0.34 0.05 -0.55 8.24 7.64 3kl4A1 VAL 74 HA -0.25 -0.00 0.35 -0.75 4.13 3.47 3kl4A1 VAL 74 HB -0.16 -0.00 0.25 -0.04 2.12 2.16 3kl4A1 VAL 74 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 3kl4A1 VAL 74 HG23 -0.42 0.03 -0.04 -0.04 0.95 0.48 3kl4A1 TYR 75 H -0.01 0.51 0.02 -0.55 8.29 8.25 3kl4A1 TYR 75 HA -0.13 -0.07 0.19 -0.75 4.56 3.79 3kl4A1 TYR 75 HB2 -0.09 -0.09 -0.03 -0.04 3.06 2.81 3kl4A1 TYR 75 HB3 -0.11 0.15 -0.01 -0.04 2.98 2.96 3kl4A1 TYR 75 HD2 -0.07 0.03 -0.16 -0.04 7.15 6.91 3kl4A1 TYR 75 HE2 -0.04 0.04 -0.09 -0.04 6.85 6.71 3kl4A1 ASP 76 H 0.04 0.49 -0.40 -0.55 8.40 7.98 3kl4A1 ASP 76 HA -0.31 -0.05 0.31 -0.75 4.63 3.83 3kl4A1 ASP 76 HB2 -0.04 0.38 0.25 -0.04 2.71 3.27 3kl4A1 ASP 76 HB3 -0.13 0.06 0.18 -0.04 2.70 2.77 3kl4A1 GLU 77 H -0.18 0.78 -0.09 -0.55 8.60 8.57 3kl4A1 GLU 77 HA -0.15 -0.04 0.44 -0.75 4.29 3.79 3kl4A1 GLU 77 HB2 -0.18 0.16 0.24 -0.04 2.09 2.27 3kl4A1 GLU 77 HB3 -0.15 -0.13 -0.05 -0.04 1.99 1.62 3kl4A1 GLU 77 HG2 -0.14 0.16 0.09 -0.04 2.34 2.41 3kl4A1 GLU 77 HG3 -0.12 -0.05 -0.10 -0.04 2.34 2.03 3kl4A1 LEU 78 H -0.23 0.68 0.03 -0.55 8.37 8.29 3kl4A1 LEU 78 HA -0.40 -0.03 0.41 -0.75 4.35 3.57 3kl4A1 LEU 78 HB2 -0.27 0.11 -0.07 -0.04 1.64 1.38 3kl4A1 LEU 78 HB3 -0.49 -0.06 -0.07 -0.04 1.64 0.98 3kl4A1 LEU 78 HG -0.21 0.02 -0.07 -0.04 1.64 1.34 3kl4A1 LEU 78 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.63 3kl4A1 LEU 78 HD23 -0.28 -0.02 -0.03 -0.04 0.89 0.52 3kl4A1 SER 79 H -0.34 0.54 -0.66 -0.55 8.46 7.46 3kl4A1 SER 79 HA -0.25 -0.09 0.41 -0.75 4.49 3.80 3kl4A1 SER 79 HB2 -0.74 0.32 0.07 -0.04 3.95 3.56 3kl4A1 SER 79 HB3 -0.38 0.38 0.16 -0.04 3.93 4.05 3kl4A1 LYS 80 H -0.19 0.36 -0.00 -0.55 8.42 8.04 3kl4A1 LYS 80 HA -0.07 -0.02 0.29 -0.75 4.32 3.77 3kl4A1 LYS 80 HB2 -0.09 0.06 0.12 -0.04 1.87 1.92 3kl4A1 LYS 80 HB3 -0.05 0.01 -0.02 -0.04 1.79 1.69 3kl4A1 LYS 80 HG2 -0.06 0.00 0.02 -0.04 1.46 1.38 3kl4A1 LYS 80 HG3 -0.11 0.10 -0.03 -0.04 1.46 1.38 3kl4A1 LYS 80 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.53 3kl4A1 LYS 80 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 3kl4A1 LYS 80 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3kl4A1 LYS 80 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.83 3kl4A1 LEU 81 H -0.16 0.36 -0.33 -0.55 8.37 7.69 3kl4A1 LEU 81 HA 0.02 0.05 0.26 -0.75 4.35 3.93 3kl4A1 LEU 81 HB2 -0.16 0.03 0.09 -0.04 1.64 1.56 3kl4A1 LEU 81 HB3 -0.45 0.16 0.12 -0.04 1.64 1.43 3kl4A1 LEU 81 HG 0.35 -0.04 -0.20 -0.04 1.64 1.70 3kl4A1 LEU 81 HD13 0.05 0.00 -0.02 -0.04 0.93 0.93 3kl4A1 LEU 81 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.67 3kl4A1 PHE 82 H -0.06 0.39 -0.16 -0.55 8.34 7.96 3kl4A1 PHE 82 HA 0.07 0.04 0.48 -0.75 4.62 4.47 3kl4A1 PHE 82 HB2 0.16 0.05 -0.01 -0.04 3.15 3.32 3kl4A1 PHE 82 HB3 0.29 -0.09 -0.01 -0.04 3.06 3.21 3kl4A1 PHE 82 HD2 0.31 0.02 -0.30 -0.04 7.28 7.28 3kl4A1 PHE 82 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.37 3kl4A1 PHE 82 HZ 0.08 -0.05 -0.04 -0.04 7.32 7.26 3kl4A1 GLY 83 H 0.10 0.38 -0.52 -0.55 8.43 7.85 3kl4A1 GLY 83 HA2 0.14 0.15 0.68 -0.51 4.01 4.47 3kl4A1 GLY 83 HA3 0.09 -0.25 0.36 -0.51 4.01 3.70 3kl4A1 GLY 84 H -0.01 -0.01 0.18 -0.55 8.43 8.04 3kl4A1 GLY 84 HA2 -0.04 -0.03 0.29 -0.51 4.01 3.73 3kl4A1 GLY 84 HA3 -0.01 0.30 0.93 -0.51 4.01 4.72 3kl4A1 ASP 85 H -0.00 0.05 0.13 -0.55 8.40 8.02 3kl4A1 ASP 85 HA -0.01 0.14 0.53 -0.75 4.63 4.53 3kl4A1 ASP 85 HB2 0.01 0.04 0.10 -0.04 2.71 2.81 3kl4A1 ASP 85 HB3 0.00 0.05 0.11 -0.04 2.70 2.83 3kl4A1 LYS 86 H 0.00 0.17 0.11 -0.55 8.42 8.15 3kl4A1 LYS 86 HA -0.01 0.04 0.75 -0.75 4.32 4.35 3kl4A1 LYS 86 HB2 0.00 0.00 0.10 -0.04 1.87 1.94 3kl4A1 LYS 86 HB3 0.00 0.15 -0.01 -0.04 1.79 1.89 3kl4A1 LYS 86 HG2 0.01 0.05 0.01 -0.04 1.46 1.48 3kl4A1 LYS 86 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 3kl4A1 LYS 86 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 3kl4A1 LYS 86 HD3 0.01 0.01 -0.16 -0.04 1.68 1.50 3kl4A1 LYS 86 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 3kl4A1 LYS 86 HE3 0.02 0.06 -0.03 -0.04 2.99 2.99 3kl4A1 GLU 87 H -0.02 0.02 0.15 -0.55 8.60 8.20 3kl4A1 GLU 87 HA -0.03 0.10 0.44 -0.75 4.29 4.05 3kl4A1 GLU 87 HB2 -0.04 0.10 0.01 -0.04 2.09 2.12 3kl4A1 GLU 87 HB3 -0.04 -0.14 0.13 -0.04 1.99 1.90 3kl4A1 GLU 87 HG2 -0.01 0.09 0.05 -0.04 2.34 2.42 3kl4A1 GLU 87 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 3kl4A1 PRO 88 HA 0.01 0.09 0.38 -0.51 4.44 4.42 3kl4A1 PRO 88 HB2 -0.00 -0.05 -0.06 -0.04 2.28 2.13 3kl4A1 PRO 88 HB3 0.03 0.03 0.03 -0.04 2.02 2.06 3kl4A1 PRO 88 HG2 0.04 -0.00 -0.07 -0.04 2.03 1.96 3kl4A1 PRO 88 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 3kl4A1 PRO 88 HD2 -0.00 0.16 0.22 -0.04 3.68 4.02 3kl4A1 PRO 88 HD3 0.02 0.07 0.20 -0.04 3.65 3.90 3kl4A1 ASN 89 H 0.03 0.17 0.04 -0.55 8.53 8.22 3kl4A1 ASN 89 HA 0.02 0.19 0.82 -0.75 4.76 5.03 3kl4A1 ASN 89 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 3kl4A1 ASN 89 HB3 0.03 0.09 0.23 -0.04 2.79 3.09 3kl4A1 ASN 89 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 3kl4A1 ASN 89 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 3kl4A1 VAL 90 H 0.00 0.41 -0.18 -0.55 8.24 7.92 3kl4A1 VAL 90 HA 0.13 0.00 0.19 -0.75 4.13 3.70 3kl4A1 VAL 90 HB 0.03 0.03 -0.03 -0.04 2.12 2.11 3kl4A1 VAL 90 HG13 0.27 -0.01 -0.09 -0.04 0.97 1.10 3kl4A1 VAL 90 HG23 -0.38 -0.01 -0.08 -0.04 0.95 0.45 3kl4A1 ASN 91 H 0.04 -0.11 -1.00 -0.55 8.53 6.91 3kl4A1 ASN 91 HA 0.06 0.11 0.56 -0.75 4.76 4.73 3kl4A1 ASN 91 HB2 0.00 -0.05 0.02 -0.04 2.88 2.82 3kl4A1 ASN 91 HB3 0.02 0.12 -0.05 -0.04 2.79 2.84 3kl4A1 ASN 91 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.98 3kl4A1 ASN 91 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 3kl4A1 PRO 92 HA -2.44 -0.01 0.29 -0.51 4.44 1.76 3kl4A1 PRO 92 HB2 -0.38 0.09 -0.14 -0.04 2.28 1.80 3kl4A1 PRO 92 HB3 -0.93 -0.03 0.05 -0.04 2.02 1.06 3kl4A1 PRO 92 HG2 -0.65 0.01 -0.01 -0.04 2.03 1.33 3kl4A1 PRO 92 HG3 -0.59 0.00 0.02 -0.04 2.03 1.42 3kl4A1 PRO 92 HD2 -0.04 0.09 0.09 -0.04 3.68 3.78 3kl4A1 PRO 92 HD3 -0.13 0.16 0.24 -0.04 3.65 3.88 3kl4A1 THR 93 H -1.19 0.04 0.09 -0.55 8.28 6.68 3kl4A1 THR 93 HA -0.07 0.23 0.92 -0.75 4.39 4.71 3kl4A1 THR 93 HB 0.29 -0.23 0.25 -0.04 4.32 4.59 3kl4A1 THR 93 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.24 3kl4A1 LYS 94 H 0.33 0.05 0.14 -0.55 8.42 8.40 3kl4A1 LYS 94 HA 0.09 0.11 0.57 -0.75 4.32 4.34 3kl4A1 LYS 94 HB2 0.10 -0.04 0.08 -0.04 1.87 1.98 3kl4A1 LYS 94 HB3 0.15 -0.01 0.06 -0.04 1.79 1.95 3kl4A1 LYS 94 HG2 0.08 0.19 -0.15 -0.04 1.46 1.53 3kl4A1 LYS 94 HG3 0.06 -0.04 0.07 -0.04 1.46 1.50 3kl4A1 LYS 94 HD2 0.04 -0.06 0.00 -0.04 1.69 1.63 3kl4A1 LYS 94 HD3 0.04 0.02 -0.05 -0.04 1.68 1.64 3kl4A1 LYS 94 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 3kl4A1 LYS 94 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.91 3kl4A1 LEU 95 H 0.08 0.16 0.15 -0.55 8.37 8.22 3kl4A1 LEU 95 HA 0.12 0.06 0.78 -0.75 4.35 4.55 3kl4A1 LEU 95 HB2 0.05 -0.05 0.13 -0.04 1.64 1.73 3kl4A1 LEU 95 HB3 0.06 0.10 0.07 -0.04 1.64 1.84 3kl4A1 LEU 95 HG 0.06 0.01 -0.17 -0.04 1.64 1.50 3kl4A1 LEU 95 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 3kl4A1 LEU 95 HD23 0.10 0.02 -0.03 -0.04 0.89 0.93 3kl4A1 PRO 96 HA 0.09 0.17 0.53 -0.51 4.44 4.72 3kl4A1 PRO 96 HB2 0.04 -0.11 -0.15 -0.04 2.28 2.02 3kl4A1 PRO 96 HB3 0.05 0.21 -0.10 -0.04 2.02 2.14 3kl4A1 PRO 96 HG2 0.05 -0.04 -0.03 -0.04 2.03 1.97 3kl4A1 PRO 96 HG3 0.05 0.13 -0.05 -0.04 2.03 2.11 3kl4A1 PRO 96 HD2 0.03 -0.00 0.23 -0.04 3.68 3.90 3kl4A1 PRO 96 HD3 0.04 0.12 0.17 -0.04 3.65 3.93 3kl4A1 PHE 97 H 0.16 0.60 0.41 -0.55 8.34 8.96 3kl4A1 PHE 97 HA -0.02 0.06 0.72 -0.75 4.62 4.63 3kl4A1 PHE 97 HB2 -0.07 0.13 0.17 -0.04 3.15 3.33 3kl4A1 PHE 97 HB3 -0.15 -0.12 0.07 -0.04 3.06 2.82 3kl4A1 PHE 97 HD2 -0.06 0.22 -0.02 -0.04 7.28 7.37 3kl4A1 PHE 97 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 3kl4A1 PHE 97 HZ 0.02 0.11 -0.04 -0.04 7.32 7.37 3kl4A1 ILE 98 H -0.37 0.13 0.23 -0.55 8.25 7.69 3kl4A1 ILE 98 HA -0.06 0.19 1.08 -0.75 4.18 4.64 3kl4A1 ILE 98 HB -0.07 -0.17 0.09 -0.04 1.89 1.69 3kl4A1 ILE 98 HG12 -0.03 0.09 -0.09 -0.04 1.49 1.42 3kl4A1 ILE 98 HG13 -0.03 0.09 -0.46 -0.04 1.21 0.77 3kl4A1 ILE 98 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 3kl4A1 ILE 98 HD13 -0.13 -0.03 0.14 -0.04 0.88 0.83 3kl4A1 ILE 99 H -0.04 0.77 0.37 -0.55 8.25 8.80 3kl4A1 ILE 99 HA -0.04 0.46 1.05 -0.75 4.18 4.89 3kl4A1 ILE 99 HB -0.02 -0.03 -0.02 -0.04 1.89 1.78 3kl4A1 ILE 99 HG12 0.06 0.02 -0.18 -0.04 1.49 1.34 3kl4A1 ILE 99 HG13 -0.01 -0.03 -0.49 -0.04 1.21 0.63 3kl4A1 ILE 99 HG23 0.01 -0.04 -0.33 -0.04 0.93 0.52 3kl4A1 ILE 99 HD13 0.07 0.01 -0.21 -0.04 0.88 0.71 3kl4A1 MET 100 H 0.00 0.64 0.45 -0.55 8.47 9.01 3kl4A1 MET 100 HA 0.00 0.29 1.11 -0.75 4.52 5.17 3kl4A1 MET 100 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 3kl4A1 MET 100 HB3 0.02 -0.06 -0.01 -0.04 2.03 1.93 3kl4A1 MET 100 HG2 0.03 -0.03 -0.06 -0.04 2.63 2.53 3kl4A1 MET 100 HG3 0.03 0.05 -0.14 -0.04 2.56 2.46 3kl4A1 MET 100 HE3 0.05 -0.03 -0.07 -0.04 2.10 2.01 3kl4A1 LEU 101 H -0.02 0.58 0.34 -0.55 8.37 8.72 3kl4A1 LEU 101 HA -0.04 0.40 1.13 -0.75 4.35 5.09 3kl4A1 LEU 101 HB2 -0.04 -0.07 0.09 -0.04 1.64 1.58 3kl4A1 LEU 101 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 3kl4A1 LEU 101 HG -0.04 0.02 -0.37 -0.04 1.64 1.21 3kl4A1 LEU 101 HD13 -0.06 0.03 -0.10 -0.04 0.93 0.76 3kl4A1 LEU 101 HD23 -0.08 0.07 -0.05 -0.04 0.89 0.78 3kl4A1 VAL 102 H -0.07 0.45 0.02 -0.55 8.24 8.09 3kl4A1 VAL 102 HA -0.04 0.23 0.83 -0.75 4.13 4.40 3kl4A1 VAL 102 HB -0.06 -0.03 -0.03 -0.04 2.12 1.96 3kl4A1 VAL 102 HG13 0.01 0.01 -0.20 -0.04 0.97 0.76 3kl4A1 VAL 102 HG23 -0.15 0.02 -0.05 -0.04 0.95 0.73 3kl4A1 GLY 103 H -0.07 0.32 -0.03 -0.55 8.43 8.11 3kl4A1 GLY 103 HA2 -0.12 0.23 0.90 -0.51 4.01 4.52 3kl4A1 GLY 103 HA3 -0.09 -0.12 0.25 -0.51 4.01 3.54 3kl4A1 VAL 104 H -0.10 0.27 0.15 -0.55 8.24 8.01 3kl4A1 VAL 104 HA -0.08 0.07 0.43 -0.75 4.13 3.79 3kl4A1 VAL 104 HB -0.08 -0.05 0.15 -0.04 2.12 2.10 3kl4A1 VAL 104 HG13 -0.12 0.11 -0.09 -0.04 0.97 0.83 3kl4A1 VAL 104 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 3kl4A1 GLN 105 H -0.14 0.21 0.04 -0.55 8.47 8.03 3kl4A1 GLN 105 HA -0.13 -0.06 0.33 -0.75 4.36 3.75 3kl4A1 GLN 105 HB2 -0.15 0.08 0.10 -0.04 2.15 2.15 3kl4A1 GLN 105 HB3 -0.33 -0.04 0.00 -0.04 2.02 1.61 3kl4A1 GLN 105 HG2 -0.14 -0.13 0.08 -0.04 2.40 2.18 3kl4A1 GLN 105 HG3 -0.11 0.04 0.05 -0.04 2.39 2.33 3kl4A1 GLN 105 HE21 -0.05 0.05 -0.05 -0.04 6.97 6.88 3kl4A1 GLN 105 HE22 -0.08 -0.04 -0.02 -0.04 7.69 7.51 3kl4A1 GLY 106 H -0.12 0.07 0.14 -0.55 8.43 7.98 3kl4A1 GLY 106 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 3kl4A1 GLY 106 HA3 -0.11 0.18 0.46 -0.51 4.01 4.03 3kl4A1 SER 107 H -0.10 0.51 -0.53 -0.55 8.46 7.80 3kl4A1 SER 107 HA -0.03 0.09 0.39 -0.75 4.49 4.18 3kl4A1 SER 107 HB2 -0.07 0.11 0.01 -0.04 3.95 3.97 3kl4A1 SER 107 HB3 -0.08 -0.06 -0.08 -0.04 3.93 3.67 3kl4A1 GLY 108 H -0.05 0.04 -0.51 -0.55 8.43 7.37 3kl4A1 GLY 108 HA2 -0.04 -0.03 0.24 -0.51 4.01 3.68 3kl4A1 GLY 108 HA3 -0.04 0.17 0.37 -0.51 4.01 4.00 3kl4A1 LYS 109 H -0.06 0.05 -0.41 -0.55 8.42 7.44 3kl4A1 LYS 109 HA -0.08 0.13 0.20 -0.75 4.32 3.82 3kl4A1 LYS 109 HB2 -0.07 -0.04 -0.00 -0.04 1.87 1.71 3kl4A1 LYS 109 HB3 -0.06 -0.11 -0.03 -0.04 1.79 1.55 3kl4A1 LYS 109 HG2 -0.06 0.01 -0.42 -0.04 1.46 0.95 3kl4A1 LYS 109 HG3 -0.06 -0.03 -0.03 -0.04 1.46 1.30 3kl4A1 LYS 109 HD2 -0.04 0.33 -0.06 -0.04 1.69 1.89 3kl4A1 LYS 109 HD3 -0.03 0.17 0.07 -0.04 1.68 1.85 3kl4A1 LYS 109 HE2 -0.05 -0.12 -0.06 -0.04 2.99 2.73 3kl4A1 LYS 109 HE3 -0.06 0.01 -0.14 -0.04 2.99 2.76 3kl4A1 THR 110 H -0.05 -0.06 -0.43 -0.55 8.28 7.19 3kl4A1 THR 110 HA -0.05 0.17 0.48 -0.75 4.39 4.23 3kl4A1 THR 110 HB -0.04 -0.06 -0.00 -0.04 4.32 4.17 3kl4A1 THR 110 HG23 -0.05 0.04 -0.15 -0.04 1.22 1.02 3kl4A1 THR 111 H -0.04 -0.00 -0.07 -0.55 8.28 7.62 3kl4A1 THR 111 HA -0.03 0.10 0.36 -0.75 4.39 4.06 3kl4A1 THR 111 HB -0.04 0.01 0.09 -0.04 4.32 4.34 3kl4A1 THR 111 HG23 -0.03 0.03 0.02 -0.04 1.22 1.19 3kl4A1 THR 112 H -0.06 0.45 -0.41 -0.55 8.28 7.72 3kl4A1 THR 112 HA -0.08 0.06 0.28 -0.75 4.39 3.90 3kl4A1 THR 112 HB -0.08 0.15 -0.05 -0.04 4.32 4.29 3kl4A1 THR 112 HG23 -0.14 -0.00 -0.32 -0.04 1.22 0.72 3kl4A1 ALA 113 H -0.06 0.26 -0.19 -0.55 8.40 7.87 3kl4A1 ALA 113 HA -0.05 0.00 0.23 -0.75 4.34 3.77 3kl4A1 ALA 113 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 3kl4A1 GLY 114 H -0.03 0.42 -0.43 -0.55 8.43 7.85 3kl4A1 GLY 114 HA2 0.02 0.06 0.47 -0.51 4.01 4.05 3kl4A1 GLY 114 HA3 0.00 0.03 0.25 -0.51 4.01 3.79 3kl4A1 LYS 115 H -0.02 0.60 0.09 -0.55 8.42 8.54 3kl4A1 LYS 115 HA 0.00 0.06 0.35 -0.75 4.32 3.98 3kl4A1 LYS 115 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.87 3kl4A1 LYS 115 HB3 -0.04 -0.05 -0.13 -0.04 1.79 1.53 3kl4A1 LYS 115 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 3kl4A1 LYS 115 HG3 -0.05 -0.09 0.11 -0.04 1.46 1.39 3kl4A1 LYS 115 HD2 -0.04 0.21 -0.11 -0.04 1.69 1.71 3kl4A1 LYS 115 HD3 -0.05 -0.11 -0.32 -0.04 1.68 1.17 3kl4A1 LYS 115 HE2 -0.05 -0.01 -0.19 -0.04 2.99 2.70 3kl4A1 LYS 115 HE3 -0.03 0.05 -0.14 -0.04 2.99 2.83 3kl4A1 LEU 116 H -0.04 0.69 -0.55 -0.55 8.37 7.92 3kl4A1 LEU 116 HA -0.16 0.05 0.46 -0.75 4.35 3.95 3kl4A1 LEU 116 HB2 -0.27 -0.07 -0.14 -0.04 1.64 1.12 3kl4A1 LEU 116 HB3 -0.08 0.06 -0.03 -0.04 1.64 1.56 3kl4A1 LEU 116 HG 0.11 0.00 -0.43 -0.04 1.64 1.28 3kl4A1 LEU 116 HD13 -0.69 -0.01 -0.10 -0.04 0.93 0.09 3kl4A1 LEU 116 HD23 -0.12 -0.02 -0.21 -0.04 0.89 0.51 3kl4A1 ALA 117 H 0.07 0.61 -0.00 -0.55 8.40 8.53 3kl4A1 ALA 117 HA 0.22 -0.03 0.33 -0.75 4.34 4.10 3kl4A1 ALA 117 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 3kl4A1 TYR 118 H 0.23 0.38 -0.52 -0.55 8.29 7.83 3kl4A1 TYR 118 HA 0.06 0.10 0.53 -0.75 4.56 4.50 3kl4A1 TYR 118 HB2 0.04 -0.01 -0.08 -0.04 3.06 2.97 3kl4A1 TYR 118 HB3 0.06 0.17 -0.01 -0.04 2.98 3.15 3kl4A1 TYR 118 HD2 0.04 0.08 -0.18 -0.04 7.15 7.05 3kl4A1 TYR 118 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 3kl4A1 PHE 119 H 0.33 0.35 -0.19 -0.55 8.34 8.27 3kl4A1 PHE 119 HA 0.09 0.00 0.34 -0.75 4.62 4.30 3kl4A1 PHE 119 HB2 -0.02 0.06 0.19 -0.04 3.15 3.34 3kl4A1 PHE 119 HB3 -0.20 0.36 0.27 -0.04 3.06 3.45 3kl4A1 PHE 119 HD2 -0.76 0.04 -0.08 -0.04 7.28 6.44 3kl4A1 PHE 119 HE2 -0.16 -0.02 -0.07 -0.04 7.38 7.09 3kl4A1 PHE 119 HZ -0.09 -0.03 -0.07 -0.04 7.32 7.09 3kl4A1 TYR 120 H 0.28 0.39 -0.23 -0.55 8.29 8.18 3kl4A1 TYR 120 HA 0.02 0.08 0.34 -0.75 4.56 4.24 3kl4A1 TYR 120 HB2 0.07 0.02 -0.06 -0.04 3.06 3.05 3kl4A1 TYR 120 HB3 -0.02 -0.05 -0.15 -0.04 2.98 2.72 3kl4A1 TYR 120 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.98 3kl4A1 TYR 120 HE2 0.07 0.03 -0.11 -0.04 6.85 6.80 3kl4A1 LYS 121 H 0.09 0.36 -0.34 -0.55 8.42 7.97 3kl4A1 LYS 121 HA 0.06 0.10 0.63 -0.75 4.32 4.35 3kl4A1 LYS 121 HB2 -0.00 -0.02 0.21 -0.04 1.87 2.01 3kl4A1 LYS 121 HB3 -0.11 0.02 0.33 -0.04 1.79 1.99 3kl4A1 LYS 121 HG2 -0.23 -0.04 -0.21 -0.04 1.46 0.95 3kl4A1 LYS 121 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.34 3kl4A1 LYS 121 HD2 -0.02 0.09 0.12 -0.04 1.69 1.83 3kl4A1 LYS 121 HD3 -0.05 -0.05 0.07 -0.04 1.68 1.61 3kl4A1 LYS 121 HE2 0.01 0.36 0.06 -0.04 2.99 3.38 3kl4A1 LYS 121 HE3 -0.13 -0.14 0.02 -0.04 2.99 2.70 3kl4A1 LYS 122 H -0.29 0.73 0.04 -0.55 8.42 8.34 3kl4A1 LYS 122 HA -0.22 -0.01 0.36 -0.75 4.32 3.69 3kl4A1 LYS 122 HB2 -0.75 -0.05 0.09 -0.04 1.87 1.13 3kl4A1 LYS 122 HB3 -0.23 0.18 0.05 -0.04 1.79 1.75 3kl4A1 LYS 122 HG2 -0.11 0.00 0.01 -0.04 1.46 1.33 3kl4A1 LYS 122 HG3 -0.15 -0.04 0.10 -0.04 1.46 1.32 3kl4A1 LYS 122 HD2 0.19 -0.05 -0.01 -0.04 1.69 1.78 3kl4A1 LYS 122 HD3 0.10 0.02 -0.02 -0.04 1.68 1.74 3kl4A1 LYS 122 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3kl4A1 LYS 122 HE3 0.13 -0.07 0.00 -0.04 2.99 3.01 3kl4A1 ARG 123 H -0.07 0.14 -0.80 -0.55 8.46 7.17 3kl4A1 ARG 123 HA -0.11 0.07 0.68 -0.75 4.34 4.22 3kl4A1 ARG 123 HB2 -0.34 0.01 0.01 -0.04 1.90 1.54 3kl4A1 ARG 123 HB3 0.07 0.02 0.02 -0.04 1.80 1.87 3kl4A1 ARG 123 HG2 0.08 0.01 0.07 -0.04 1.67 1.80 3kl4A1 ARG 123 HG3 -0.07 -0.03 0.10 -0.04 1.67 1.63 3kl4A1 ARG 123 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 3kl4A1 ARG 123 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.18 3kl4A1 GLY 124 H -0.03 0.66 -0.23 -0.55 8.43 8.29 3kl4A1 GLY 124 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 3kl4A1 GLY 124 HA3 -0.17 0.07 0.70 -0.51 4.01 4.11 3kl4A1 TYR 125 H 0.22 0.43 0.29 -0.55 8.29 8.68 3kl4A1 TYR 125 HA -0.01 0.26 1.05 -0.75 4.56 5.11 3kl4A1 TYR 125 HB2 0.04 -0.01 -0.11 -0.04 3.06 2.93 3kl4A1 TYR 125 HB3 -0.02 -0.19 0.05 -0.04 2.98 2.78 3kl4A1 TYR 125 HD2 0.05 0.10 -0.09 -0.04 7.15 7.17 3kl4A1 TYR 125 HE2 0.04 0.00 -0.08 -0.04 6.85 6.77 3kl4A1 LYS 126 H 0.14 0.11 0.15 -0.55 8.42 8.27 3kl4A1 LYS 126 HA 0.03 0.23 0.91 -0.75 4.32 4.74 3kl4A1 LYS 126 HB2 0.04 -0.09 0.30 -0.04 1.87 2.08 3kl4A1 LYS 126 HB3 0.01 0.00 0.16 -0.04 1.79 1.93 3kl4A1 LYS 126 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 3kl4A1 LYS 126 HG3 0.02 0.04 -0.07 -0.04 1.46 1.40 3kl4A1 LYS 126 HD2 0.03 0.07 -0.04 -0.04 1.69 1.70 3kl4A1 LYS 126 HD3 0.03 0.05 -0.03 -0.04 1.68 1.69 3kl4A1 LYS 126 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 3kl4A1 LYS 126 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3kl4A1 VAL 127 H 0.01 0.28 0.01 -0.55 8.24 7.99 3kl4A1 VAL 127 HA -0.08 0.22 0.67 -0.75 4.13 4.18 3kl4A1 VAL 127 HB -0.00 0.06 0.08 -0.04 2.12 2.21 3kl4A1 VAL 127 HG13 -0.02 -0.05 -0.10 -0.04 0.97 0.76 3kl4A1 VAL 127 HG23 0.09 0.07 -0.14 -0.04 0.95 0.93 3kl4A1 GLY 128 H -0.22 0.28 0.30 -0.55 8.43 8.25 3kl4A1 GLY 128 HA2 -0.56 0.16 0.91 -0.51 4.01 4.00 3kl4A1 GLY 128 HA3 -1.20 0.04 0.35 -0.51 4.01 2.70 3kl4A1 LEU 129 H -0.15 0.52 0.22 -0.55 8.37 8.41 3kl4A1 LEU 129 HA -0.02 0.18 0.88 -0.75 4.35 4.64 3kl4A1 LEU 129 HB2 0.03 0.11 0.12 -0.04 1.64 1.85 3kl4A1 LEU 129 HB3 0.02 -0.08 -0.08 -0.04 1.64 1.47 3kl4A1 LEU 129 HG -0.02 -0.01 -0.10 -0.04 1.64 1.48 3kl4A1 LEU 129 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 3kl4A1 LEU 129 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 3kl4A1 VAL 130 H 0.08 0.57 0.20 -0.55 8.24 8.54 3kl4A1 VAL 130 HA 0.27 0.15 0.81 -0.75 4.13 4.60 3kl4A1 VAL 130 HB 0.11 -0.09 0.06 -0.04 2.12 2.16 3kl4A1 VAL 130 HG13 0.16 -0.03 -0.35 -0.04 0.97 0.71 3kl4A1 VAL 130 HG23 0.32 0.04 -0.28 -0.04 0.95 0.99 3kl4A1 ALA 131 H 0.04 0.81 0.13 -0.55 8.40 8.84 3kl4A1 ALA 131 HA -0.11 0.03 0.60 -0.75 4.34 4.11 3kl4A1 ALA 131 HB3 -0.18 0.02 0.12 -0.04 1.41 1.33 3kl4A1 ALA 132 H -0.06 0.55 0.14 -0.55 8.40 8.48 3kl4A1 ALA 132 HA -0.05 0.10 0.60 -0.75 4.34 4.24 3kl4A1 ALA 132 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 3kl4A1 ASP 133 H -0.26 0.07 -0.47 -0.55 8.40 7.19 3kl4A1 ASP 133 HA -0.13 -0.02 0.45 -0.75 4.63 4.18 3kl4A1 ASP 133 HB2 -0.18 -0.09 0.01 -0.04 2.71 2.40 3kl4A1 ASP 133 HB3 -0.17 0.09 -0.03 -0.04 2.70 2.55 3kl4A1 VAL 134 H -0.18 0.29 0.31 -0.55 8.24 8.10 3kl4A1 VAL 134 HA 0.07 0.16 0.50 -0.75 4.13 4.10 3kl4A1 VAL 134 HB -0.53 -0.02 0.10 -0.04 2.12 1.64 3kl4A1 VAL 134 HG13 -0.17 -0.00 -0.18 -0.04 0.97 0.58 3kl4A1 VAL 134 HG23 -0.10 0.11 -0.09 -0.04 0.95 0.82 3kl4A1 TYR 135 H -0.21 0.03 0.03 -0.55 8.29 7.59 3kl4A1 TYR 135 HA 0.02 0.16 0.38 -0.75 4.56 4.37 3kl4A1 TYR 135 HB2 -0.01 -0.01 -0.06 -0.04 3.06 2.94 3kl4A1 TYR 135 HB3 0.00 0.02 0.11 -0.04 2.98 3.08 3kl4A1 TYR 135 HD2 -0.00 -0.02 -0.28 -0.04 7.15 6.81 3kl4A1 TYR 135 HE2 -0.00 0.10 -0.07 -0.04 6.85 6.84 3kl4A1 ARG 136 H 0.07 0.17 -0.94 -0.55 8.46 7.21 3kl4A1 ARG 136 HA 0.08 0.23 0.76 -0.75 4.34 4.66 3kl4A1 ARG 136 HB2 0.04 0.11 -0.16 -0.04 1.90 1.85 3kl4A1 ARG 136 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 3kl4A1 ARG 136 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 3kl4A1 ARG 136 HG3 0.03 -0.61 -0.19 -0.04 1.67 0.87 3kl4A1 ARG 136 HD2 0.03 -0.12 0.04 -0.04 3.22 3.13 3kl4A1 ARG 136 HD3 0.05 0.16 0.16 -0.04 3.22 3.55 3kl4A1 PRO 137 HA 0.49 0.18 0.68 -0.51 4.44 5.28 3kl4A1 PRO 137 HB2 0.02 0.07 0.04 -0.04 2.28 2.37 3kl4A1 PRO 137 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 3kl4A1 PRO 137 HG2 0.05 -0.06 0.16 -0.04 2.03 2.13 3kl4A1 PRO 137 HG3 0.03 0.13 0.09 -0.04 2.03 2.25 3kl4A1 PRO 137 HD2 0.07 0.12 0.25 -0.04 3.68 4.08 3kl4A1 PRO 137 HD3 0.08 0.25 0.04 -0.04 3.65 3.98 3kl4A1 ALA 138 H 0.07 0.21 0.04 -0.55 8.40 8.18 3kl4A1 ALA 138 HA 0.05 0.10 0.40 -0.75 4.34 4.14 3kl4A1 ALA 138 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 3kl4A1 ALA 139 H 0.06 0.05 -0.69 -0.55 8.40 7.26 3kl4A1 ALA 139 HA -0.01 0.03 0.34 -0.75 4.34 3.95 3kl4A1 ALA 139 HB3 -0.07 0.07 -0.02 -0.04 1.41 1.35 3kl4A1 TYR 140 H 0.18 0.24 -0.35 -0.55 8.29 7.82 3kl4A1 TYR 140 HA -0.02 0.02 0.35 -0.75 4.56 4.16 3kl4A1 TYR 140 HB2 -0.02 0.34 0.30 -0.04 3.06 3.64 3kl4A1 TYR 140 HB3 -0.02 0.01 0.01 -0.04 2.98 2.93 3kl4A1 TYR 140 HD2 -0.04 -0.04 0.20 -0.04 7.15 7.23 3kl4A1 TYR 140 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.69 3kl4A1 ASP 141 H 0.13 0.28 -0.06 -0.55 8.40 8.20 3kl4A1 ASP 141 HA 0.06 0.07 0.35 -0.75 4.63 4.36 3kl4A1 ASP 141 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 3kl4A1 ASP 141 HB3 0.04 0.01 0.19 -0.04 2.70 2.90 3kl4A1 GLN 142 H 0.03 0.40 -0.04 -0.55 8.47 8.31 3kl4A1 GLN 142 HA 0.01 0.00 0.29 -0.75 4.36 3.91 3kl4A1 GLN 142 HB2 0.01 0.02 0.12 -0.04 2.15 2.27 3kl4A1 GLN 142 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 3kl4A1 GLN 142 HG2 -0.00 -0.05 -0.01 -0.04 2.40 2.29 3kl4A1 GLN 142 HG3 -0.01 0.00 -0.05 -0.04 2.39 2.29 3kl4A1 GLN 142 HE21 0.00 0.03 0.01 -0.04 6.97 6.96 3kl4A1 GLN 142 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 3kl4A1 LEU 143 H 0.01 0.49 -0.57 -0.55 8.37 7.74 3kl4A1 LEU 143 HA -0.01 -0.04 0.40 -0.75 4.35 3.95 3kl4A1 LEU 143 HB2 -0.05 0.36 0.15 -0.04 1.64 2.06 3kl4A1 LEU 143 HB3 -0.02 0.04 0.23 -0.04 1.64 1.85 3kl4A1 LEU 143 HG -0.02 0.04 -0.14 -0.04 1.64 1.47 3kl4A1 LEU 143 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.75 3kl4A1 LEU 143 HD23 -0.14 -0.03 -0.09 -0.04 0.89 0.59 3kl4A1 LEU 144 H 0.03 0.57 0.17 -0.55 8.37 8.60 3kl4A1 LEU 144 HA 0.04 0.02 0.34 -0.75 4.35 3.99 3kl4A1 LEU 144 HB2 0.04 0.04 0.06 -0.04 1.64 1.75 3kl4A1 LEU 144 HB3 0.05 -0.02 0.14 -0.04 1.64 1.76 3kl4A1 LEU 144 HG 0.08 0.16 0.11 -0.04 1.64 1.95 3kl4A1 LEU 144 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 3kl4A1 LEU 144 HD23 0.05 -0.04 0.01 -0.04 0.89 0.87 3kl4A1 GLN 145 H 0.02 0.40 -0.63 -0.55 8.47 7.72 3kl4A1 GLN 145 HA 0.02 0.03 0.44 -0.75 4.36 4.11 3kl4A1 GLN 145 HB2 0.01 0.12 0.10 -0.04 2.15 2.34 3kl4A1 GLN 145 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 3kl4A1 GLN 145 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 3kl4A1 GLN 145 HG3 0.02 0.05 -0.14 -0.04 2.39 2.27 3kl4A1 GLN 145 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3kl4A1 GLN 145 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3kl4A1 LEU 146 H 0.01 0.51 0.10 -0.55 8.37 8.45 3kl4A1 LEU 146 HA 0.01 0.00 0.37 -0.75 4.35 3.98 3kl4A1 LEU 146 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.62 3kl4A1 LEU 146 HB3 -0.00 -0.05 0.13 -0.04 1.64 1.68 3kl4A1 LEU 146 HG 0.00 0.29 0.27 -0.04 1.64 2.16 3kl4A1 LEU 146 HD13 0.01 -0.00 -0.28 -0.04 0.93 0.62 3kl4A1 LEU 146 HD23 -0.01 -0.05 -0.03 -0.04 0.89 0.76 3kl4A1 GLY 147 H 0.03 0.47 -0.47 -0.55 8.43 7.91 3kl4A1 GLY 147 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 3kl4A1 GLY 147 HA3 0.04 0.03 0.21 -0.51 4.01 3.78 3kl4A1 ASN 148 H 0.04 0.62 -0.01 -0.55 8.53 8.63 3kl4A1 ASN 148 HA 0.04 0.00 0.50 -0.75 4.76 4.55 3kl4A1 ASN 148 HB2 0.03 0.08 0.15 -0.04 2.88 3.10 3kl4A1 ASN 148 HB3 0.03 -0.07 0.09 -0.04 2.79 2.81 3kl4A1 ASN 148 HD21 0.03 -0.09 0.03 -0.04 7.03 6.96 3kl4A1 ASN 148 HD22 0.03 -0.05 0.06 -0.04 7.74 7.74 3kl4A1 GLN 149 H 0.03 0.41 -0.32 -0.55 8.47 8.05 3kl4A1 GLN 149 HA 0.03 0.01 0.40 -0.75 4.36 4.05 3kl4A1 GLN 149 HB2 0.02 -0.00 0.09 -0.04 2.15 2.22 3kl4A1 GLN 149 HB3 0.03 0.11 0.06 -0.04 2.02 2.17 3kl4A1 GLN 149 HG2 0.03 0.02 0.14 -0.04 2.40 2.55 3kl4A1 GLN 149 HG3 0.02 -0.03 0.10 -0.04 2.39 2.44 3kl4A1 GLN 149 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.85 3kl4A1 GLN 149 HE22 -0.01 0.02 0.02 -0.04 7.69 7.69 3kl4A1 ILE 150 H 0.06 0.32 -0.84 -0.55 8.25 7.24 3kl4A1 ILE 150 HA 0.12 0.17 0.92 -0.75 4.18 4.63 3kl4A1 ILE 150 HB 0.30 -0.06 0.10 -0.04 1.89 2.19 3kl4A1 ILE 150 HG12 0.09 0.25 -0.02 -0.04 1.49 1.76 3kl4A1 ILE 150 HG13 0.09 0.00 -0.43 -0.04 1.21 0.83 3kl4A1 ILE 150 HG23 0.10 0.11 -0.26 -0.04 0.93 0.84 3kl4A1 ILE 150 HD13 0.16 -0.05 -0.16 -0.04 0.88 0.79 3kl4A1 GLY 151 H 0.05 0.31 0.02 -0.55 8.43 8.26 3kl4A1 GLY 151 HA2 0.04 -0.03 0.37 -0.51 4.01 3.87 3kl4A1 GLY 151 HA3 0.03 0.03 0.40 -0.51 4.01 3.96 3kl4A1 VAL 152 H 0.05 0.31 0.01 -0.55 8.24 8.07 3kl4A1 VAL 152 HA 0.02 0.16 0.77 -0.75 4.13 4.32 3kl4A1 VAL 152 HB 0.04 -0.03 -0.05 -0.04 2.12 2.04 3kl4A1 VAL 152 HG13 -0.02 0.05 -0.16 -0.04 0.97 0.80 3kl4A1 VAL 152 HG23 0.03 0.05 -0.21 -0.04 0.95 0.78 3kl4A1 GLN 153 H 0.03 0.22 0.18 -0.55 8.47 8.36 3kl4A1 GLN 153 HA 0.12 0.08 0.59 -0.75 4.36 4.39 3kl4A1 GLN 153 HB2 0.27 0.03 0.13 -0.04 2.15 2.53 3kl4A1 GLN 153 HB3 0.34 -0.03 0.00 -0.04 2.02 2.28 3kl4A1 GLN 153 HG2 0.12 0.00 0.00 -0.04 2.40 2.49 3kl4A1 GLN 153 HG3 0.10 0.03 0.02 -0.04 2.39 2.50 3kl4A1 GLN 153 HE21 0.11 -0.00 0.00 -0.04 6.97 7.04 3kl4A1 GLN 153 HE22 0.09 0.04 0.00 -0.04 7.69 7.77 3kl4A1 VAL 154 H 0.18 0.15 0.08 -0.55 8.24 8.10 3kl4A1 VAL 154 HA 0.24 0.56 1.12 -0.75 4.13 5.29 3kl4A1 VAL 154 HB 0.09 -0.06 0.17 -0.04 2.12 2.28 3kl4A1 VAL 154 HG13 0.05 -0.04 -0.12 -0.04 0.97 0.83 3kl4A1 VAL 154 HG23 0.07 0.01 -0.28 -0.04 0.95 0.71 3kl4A1 TYR 155 H 0.51 0.22 0.11 -0.55 8.29 8.58 3kl4A1 TYR 155 HA 0.02 0.07 0.46 -0.75 4.56 4.36 3kl4A1 TYR 155 HB2 -0.30 0.06 0.08 -0.04 3.06 2.86 3kl4A1 TYR 155 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.95 3kl4A1 TYR 155 HD2 -0.05 0.02 -0.00 -0.04 7.15 7.07 3kl4A1 TYR 155 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.78 3kl4A1 GLY 156 H -0.68 0.18 0.15 -0.55 8.43 7.53 3kl4A1 GLY 156 HA2 -0.44 -0.01 0.37 -0.51 4.01 3.42 3kl4A1 GLY 156 HA3 -0.08 0.10 0.48 -0.51 4.01 4.00 3kl4A1 GLU 157 H -0.20 0.17 0.04 -0.55 8.60 8.07 3kl4A1 GLU 157 HA -0.13 0.23 0.86 -0.75 4.29 4.49 3kl4A1 GLU 157 HB2 -0.11 -0.07 0.15 -0.04 2.09 2.01 3kl4A1 GLU 157 HB3 -0.07 0.08 0.06 -0.04 1.99 2.02 3kl4A1 GLU 157 HG2 -0.20 -0.05 -0.33 -0.04 2.34 1.72 3kl4A1 GLU 157 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.27 3kl4A1 PRO 158 HA -0.58 -0.06 0.42 -0.51 4.44 3.71 3kl4A1 PRO 158 HB2 -0.28 0.06 0.01 -0.04 2.28 2.04 3kl4A1 PRO 158 HB3 -0.61 -0.02 0.10 -0.04 2.02 1.44 3kl4A1 PRO 158 HG2 -0.29 0.07 0.05 -0.04 2.03 1.81 3kl4A1 PRO 158 HG3 -0.86 0.01 0.05 -0.04 2.03 1.19 3kl4A1 PRO 158 HD2 -0.16 0.15 0.15 -0.04 3.68 3.77 3kl4A1 PRO 158 HD3 -0.15 0.26 -0.09 -0.04 3.65 3.64 3kl4A1 ASN 159 H -0.21 0.10 0.18 -0.55 8.53 8.06 3kl4A1 ASN 159 HA -0.06 -0.03 0.37 -0.75 4.76 4.28 3kl4A1 ASN 159 HB2 -0.09 0.25 -0.12 -0.04 2.88 2.88 3kl4A1 ASN 159 HB3 -0.05 0.02 0.21 -0.04 2.79 2.93 3kl4A1 ASN 159 HD21 -0.08 -0.02 -0.04 -0.04 7.03 6.86 3kl4A1 ASN 159 HD22 -0.09 0.08 -0.12 -0.04 7.74 7.57 3kl4A1 ASN 160 H -0.05 0.15 -0.19 -0.55 8.53 7.89 3kl4A1 ASN 160 HA -0.03 0.19 0.51 -0.75 4.76 4.67 3kl4A1 ASN 160 HB2 -0.02 -0.11 0.04 -0.04 2.88 2.76 3kl4A1 ASN 160 HB3 -0.01 -0.00 0.10 -0.04 2.79 2.83 3kl4A1 ASN 160 HD21 -0.05 -0.07 -0.08 -0.04 7.03 6.79 3kl4A1 ASN 160 HD22 -0.05 -0.05 -0.30 -0.04 7.74 7.30 3kl4A1 GLN 161 H -0.03 -0.03 -0.30 -0.55 8.47 7.56 3kl4A1 GLN 161 HA -0.05 -0.05 0.21 -0.75 4.36 3.71 3kl4A1 GLN 161 HB2 -0.01 0.18 -0.37 -0.04 2.15 1.91 3kl4A1 GLN 161 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 3kl4A1 GLN 161 HG2 0.01 0.00 0.00 -0.04 2.40 2.38 3kl4A1 GLN 161 HG3 -0.01 -0.07 0.01 -0.04 2.39 2.28 3kl4A1 GLN 161 HE21 -0.02 0.05 0.05 -0.04 6.97 7.00 3kl4A1 GLN 161 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.56 3kl4A1 ASN 162 H -0.03 0.03 -1.17 -0.55 8.53 6.81 3kl4A1 ASN 162 HA -0.04 0.17 0.75 -0.75 4.76 4.89 3kl4A1 ASN 162 HB2 -0.01 0.15 -0.08 -0.04 2.88 2.90 3kl4A1 ASN 162 HB3 -0.01 0.03 0.12 -0.04 2.79 2.90 3kl4A1 ASN 162 HD21 0.00 0.05 -0.05 -0.04 7.03 6.98 3kl4A1 ASN 162 HD22 0.00 0.06 0.00 -0.04 7.74 7.76 3kl4A1 PRO 163 HA -0.02 0.09 0.57 -0.51 4.44 4.57 3kl4A1 PRO 163 HB2 -0.04 0.06 0.08 -0.04 2.28 2.34 3kl4A1 PRO 163 HB3 -0.09 0.11 0.18 -0.04 2.02 2.17 3kl4A1 PRO 163 HG2 -0.05 -0.01 0.17 -0.04 2.03 2.10 3kl4A1 PRO 163 HG3 -0.14 0.05 0.12 -0.04 2.03 2.02 3kl4A1 PRO 163 HD2 -0.07 0.24 0.15 -0.04 3.68 3.96 3kl4A1 PRO 163 HD3 -0.15 0.09 -0.10 -0.04 3.65 3.45 3kl4A1 ILE 164 H -0.01 0.21 0.00 -0.55 8.25 7.90 3kl4A1 ILE 164 HA 0.01 0.07 0.34 -0.75 4.18 3.85 3kl4A1 ILE 164 HB 0.01 0.10 0.02 -0.04 1.89 1.97 3kl4A1 ILE 164 HG12 -0.00 -0.09 -0.00 -0.04 1.49 1.35 3kl4A1 ILE 164 HG13 0.00 0.05 -0.20 -0.04 1.21 1.02 3kl4A1 ILE 164 HG23 0.01 0.01 0.06 -0.04 0.93 0.97 3kl4A1 ILE 164 HD13 0.00 0.04 -0.05 -0.04 0.88 0.83 3kl4A1 GLU 165 H 0.01 0.08 -0.64 -0.55 8.60 7.51 3kl4A1 GLU 165 HA 0.02 0.13 0.45 -0.75 4.29 4.13 3kl4A1 GLU 165 HB2 0.01 -0.03 0.01 -0.04 2.09 2.05 3kl4A1 GLU 165 HB3 0.02 0.11 0.04 -0.04 1.99 2.11 3kl4A1 GLU 165 HG2 0.03 -0.01 -0.10 -0.04 2.34 2.22 3kl4A1 GLU 165 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 3kl4A1 ILE 166 H 0.03 0.15 -0.03 -0.55 8.25 7.84 3kl4A1 ILE 166 HA 0.16 0.03 0.34 -0.75 4.18 3.95 3kl4A1 ILE 166 HB 0.02 0.05 0.19 -0.04 1.89 2.11 3kl4A1 ILE 166 HG12 -0.01 0.00 0.06 -0.04 1.49 1.50 3kl4A1 ILE 166 HG13 0.01 0.21 0.16 -0.04 1.21 1.54 3kl4A1 ILE 166 HG23 -0.01 0.02 -0.26 -0.04 0.93 0.64 3kl4A1 ILE 166 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 3kl4A1 ALA 167 H 0.04 0.70 -0.27 -0.55 8.40 8.32 3kl4A1 ALA 167 HA 0.08 -0.02 0.28 -0.75 4.34 3.93 3kl4A1 ALA 167 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 3kl4A1 LYS 168 H 0.02 0.46 -0.01 -0.55 8.42 8.35 3kl4A1 LYS 168 HA 0.00 0.04 0.29 -0.75 4.32 3.90 3kl4A1 LYS 168 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 3kl4A1 LYS 168 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 3kl4A1 LYS 168 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 3kl4A1 LYS 168 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 3kl4A1 LYS 168 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 3kl4A1 LYS 168 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3kl4A1 LYS 168 HE2 -0.02 0.07 0.02 -0.04 2.99 3.02 3kl4A1 LYS 168 HE3 -0.01 0.01 -0.16 -0.04 2.99 2.78 3kl4A1 LYS 169 H 0.04 0.54 -0.47 -0.55 8.42 7.97 3kl4A1 LYS 169 HA -0.08 0.05 0.41 -0.75 4.32 3.95 3kl4A1 LYS 169 HB2 0.19 0.02 0.11 -0.04 1.87 2.15 3kl4A1 LYS 169 HB3 -0.08 -0.07 -0.03 -0.04 1.79 1.57 3kl4A1 LYS 169 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 3kl4A1 LYS 169 HG3 0.04 0.29 0.01 -0.04 1.46 1.77 3kl4A1 LYS 169 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 3kl4A1 LYS 169 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.59 3kl4A1 LYS 169 HE2 0.09 -0.10 -0.36 -0.04 2.99 2.59 3kl4A1 LYS 169 HE3 0.28 0.01 -0.10 -0.04 2.99 3.13 3kl4A1 GLY 170 H 0.09 0.81 0.04 -0.55 8.43 8.83 3kl4A1 GLY 170 HA2 -0.62 -0.04 0.37 -0.51 4.01 3.21 3kl4A1 GLY 170 HA3 0.18 -0.00 0.28 -0.51 4.01 3.95 3kl4A1 VAL 171 H 0.02 0.89 -0.05 -0.55 8.24 8.55 3kl4A1 VAL 171 HA 0.17 0.05 0.47 -0.75 4.13 4.07 3kl4A1 VAL 171 HB 0.06 -0.05 -0.04 -0.04 2.12 2.05 3kl4A1 VAL 171 HG13 0.01 0.03 -0.17 -0.04 0.97 0.81 3kl4A1 VAL 171 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 3kl4A1 ASP 172 H -0.04 0.43 -0.15 -0.55 8.40 8.09 3kl4A1 ASP 172 HA -0.02 0.06 0.33 -0.75 4.63 4.25 3kl4A1 ASP 172 HB2 -0.07 0.19 0.17 -0.04 2.71 2.96 3kl4A1 ASP 172 HB3 -0.05 -0.07 0.07 -0.04 2.70 2.61 3kl4A1 ILE 173 H -0.20 0.24 -0.61 -0.55 8.25 7.13 3kl4A1 ILE 173 HA -0.15 0.10 0.61 -0.75 4.18 3.98 3kl4A1 ILE 173 HB -0.36 0.05 0.07 -0.04 1.89 1.62 3kl4A1 ILE 173 HG12 -0.31 -0.06 -0.15 -0.04 1.49 0.94 3kl4A1 ILE 173 HG13 -0.21 -0.01 0.06 -0.04 1.21 1.01 3kl4A1 ILE 173 HG23 -0.75 -0.03 0.06 -0.04 0.93 0.17 3kl4A1 ILE 173 HD13 -0.39 -0.02 -0.03 -0.04 0.88 0.40 3kl4A1 PHE 174 H -0.08 0.43 -0.19 -0.55 8.34 7.95 3kl4A1 PHE 174 HA -0.01 -0.03 0.53 -0.75 4.62 4.35 3kl4A1 PHE 174 HB2 -0.01 0.12 0.13 -0.04 3.15 3.36 3kl4A1 PHE 174 HB3 0.01 -0.00 0.11 -0.04 3.06 3.13 3kl4A1 PHE 174 HD2 0.02 -0.00 -0.07 -0.04 7.28 7.18 3kl4A1 PHE 174 HE2 0.06 -0.04 -0.23 -0.04 7.38 7.13 3kl4A1 PHE 174 HZ 0.08 -0.10 -0.30 -0.04 7.32 6.95 3kl4A1 VAL 175 H 0.03 0.20 -1.08 -0.55 8.24 6.84 3kl4A1 VAL 175 HA 0.07 0.21 0.70 -0.75 4.13 4.35 3kl4A1 VAL 175 HB 0.01 0.12 -0.02 -0.04 2.12 2.19 3kl4A1 VAL 175 HG13 0.02 -0.00 0.08 -0.04 0.97 1.03 3kl4A1 VAL 175 HG23 0.03 0.06 -0.09 -0.04 0.95 0.91 3kl4A1 LYS 176 H 0.03 0.50 -0.17 -0.55 8.42 8.23 3kl4A1 LYS 176 HA 0.01 0.11 0.53 -0.75 4.32 4.21 3kl4A1 LYS 176 HB2 -0.03 0.01 0.19 -0.04 1.87 2.00 3kl4A1 LYS 176 HB3 0.00 0.07 0.27 -0.04 1.79 2.10 3kl4A1 LYS 176 HG2 0.01 0.02 -0.29 -0.04 1.46 1.16 3kl4A1 LYS 176 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3kl4A1 LYS 176 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3kl4A1 LYS 176 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 3kl4A1 LYS 176 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 3kl4A1 LYS 176 HE3 -0.06 0.12 0.07 -0.04 2.99 3.08 3kl4A1 ASN 177 H 0.09 0.14 -0.02 -0.55 8.53 8.20 3kl4A1 ASN 177 HA 0.04 0.10 0.37 -0.75 4.76 4.52 3kl4A1 ASN 177 HB2 0.10 -0.01 -0.00 -0.04 2.88 2.92 3kl4A1 ASN 177 HB3 0.06 0.04 0.12 -0.04 2.79 2.96 3kl4A1 ASN 177 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 3kl4A1 ASN 177 HD22 0.04 0.06 -0.06 -0.04 7.74 7.75 3kl4A1 LYS 178 H 0.05 -0.03 -1.77 -0.55 8.42 6.12 3kl4A1 LYS 178 HA 0.04 0.13 0.11 -0.75 4.32 3.85 3kl4A1 LYS 178 HB2 0.03 0.02 -0.13 -0.04 1.87 1.74 3kl4A1 LYS 178 HB3 0.03 0.08 0.07 -0.04 1.79 1.93 3kl4A1 LYS 178 HG2 0.03 0.05 0.09 -0.04 1.46 1.60 3kl4A1 LYS 178 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 3kl4A1 LYS 178 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 3kl4A1 LYS 178 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3kl4A1 LYS 178 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 3kl4A1 LYS 178 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 3kl4A1 MET 179 H 0.08 -0.07 -0.42 -0.55 8.47 7.51 3kl4A1 MET 179 HA 0.03 -0.06 0.28 -0.75 4.52 4.02 3kl4A1 MET 179 HB2 0.08 0.40 0.13 -0.04 2.15 2.72 3kl4A1 MET 179 HB3 -0.05 0.08 -0.07 -0.04 2.03 1.96 3kl4A1 MET 179 HG2 -0.24 -0.08 -0.14 -0.04 2.63 2.13 3kl4A1 MET 179 HG3 -0.04 0.02 -0.18 -0.04 2.56 2.32 3kl4A1 MET 179 HE3 0.06 0.01 -0.00 -0.04 2.10 2.13 3kl4A1 ASP 180 H 0.04 0.09 0.39 -0.55 8.40 8.37 3kl4A1 ASP 180 HA 0.07 0.17 0.78 -0.75 4.63 4.89 3kl4A1 ASP 180 HB2 0.17 -0.27 0.23 -0.04 2.71 2.81 3kl4A1 ASP 180 HB3 0.19 0.03 0.11 -0.04 2.70 2.99 3kl4A1 ILE 181 H -0.02 0.37 0.12 -0.55 8.25 8.17 3kl4A1 ILE 181 HA -0.02 0.37 1.03 -0.75 4.18 4.80 3kl4A1 ILE 181 HB -0.19 -0.09 -0.04 -0.04 1.89 1.52 3kl4A1 ILE 181 HG12 -0.25 0.07 -0.08 -0.04 1.49 1.19 3kl4A1 ILE 181 HG13 -0.28 -0.08 -0.31 -0.04 1.21 0.50 3kl4A1 ILE 181 HG23 -0.27 -0.03 -0.25 -0.04 0.93 0.34 3kl4A1 ILE 181 HD13 -1.16 0.01 -0.10 -0.04 0.88 -0.42 3kl4A1 ILE 182 H -0.04 0.55 0.30 -0.55 8.25 8.51 3kl4A1 ILE 182 HA -0.13 0.15 1.15 -0.75 4.18 4.59 3kl4A1 ILE 182 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 3kl4A1 ILE 182 HG12 0.06 -0.04 -0.09 -0.04 1.49 1.38 3kl4A1 ILE 182 HG13 -0.04 0.02 -0.73 -0.04 1.21 0.43 3kl4A1 ILE 182 HG23 0.09 -0.02 -0.19 -0.04 0.93 0.77 3kl4A1 ILE 182 HD13 0.07 0.05 -0.25 -0.04 0.88 0.71 3kl4A1 ILE 183 H -0.08 0.49 0.21 -0.55 8.25 8.32 3kl4A1 ILE 183 HA -0.02 0.19 0.81 -0.75 4.18 4.40 3kl4A1 ILE 183 HB -0.02 -0.05 0.17 -0.04 1.89 1.95 3kl4A1 ILE 183 HG12 -0.03 -0.02 -0.10 -0.04 1.49 1.29 3kl4A1 ILE 183 HG13 0.03 0.02 -0.08 -0.04 1.21 1.14 3kl4A1 ILE 183 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.67 3kl4A1 ILE 183 HD13 -0.00 0.01 -0.25 -0.04 0.88 0.60 3kl4A1 VAL 184 H 0.00 0.96 0.40 -0.55 8.24 9.06 3kl4A1 VAL 184 HA 0.03 0.11 0.79 -0.75 4.13 4.30 3kl4A1 VAL 184 HB 0.02 0.05 0.13 -0.04 2.12 2.28 3kl4A1 VAL 184 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.74 3kl4A1 VAL 184 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 3kl4A1 ASP 185 H -0.01 0.40 0.21 -0.55 8.40 8.45 3kl4A1 ASP 185 HA -0.03 0.05 0.62 -0.75 4.63 4.51 3kl4A1 ASP 185 HB2 -0.04 0.05 0.05 -0.04 2.71 2.72 3kl4A1 ASP 185 HB3 -0.05 0.01 0.17 -0.04 2.70 2.79 3kl4A1 THR 186 H -0.02 0.20 0.24 -0.55 8.28 8.15 3kl4A1 THR 186 HA -0.03 -0.01 0.37 -0.75 4.39 3.97 3kl4A1 THR 186 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 3kl4A1 THR 186 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 3kl4A1 ALA 187 H -0.06 0.23 0.19 -0.55 8.40 8.21 3kl4A1 ALA 187 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 3kl4A1 ALA 187 HB3 -0.19 -0.23 0.28 -0.04 1.41 1.23 3kl4A1 GLY 188 H 0.10 0.08 0.17 -0.55 8.43 8.24 3kl4A1 GLY 188 HA2 0.06 0.17 0.92 -0.51 4.01 4.64 3kl4A1 GLY 188 HA3 0.01 0.27 0.37 -0.51 4.01 4.15 3kl4A1 ARG 189 H -0.06 0.19 0.07 -0.55 8.46 8.10 3kl4A1 ARG 189 HA -0.25 0.15 0.84 -0.75 4.34 4.33 3kl4A1 ARG 189 HB2 -1.47 0.01 -0.02 -0.04 1.90 0.38 3kl4A1 ARG 189 HB3 -0.41 0.06 -0.01 -0.04 1.80 1.40 3kl4A1 ARG 189 HG2 -0.23 -0.30 0.18 -0.04 1.67 1.28 3kl4A1 ARG 189 HG3 -0.67 0.05 0.11 -0.04 1.67 1.13 3kl4A1 ARG 189 HD2 -1.14 0.01 0.00 -0.04 3.22 2.06 3kl4A1 ARG 189 HD3 -0.30 0.04 0.02 -0.04 3.22 2.94 3kl4A1 HIS 190 H -0.08 0.15 0.13 -0.55 8.41 8.07 3kl4A1 HIS 190 HA -0.11 0.05 0.26 -0.75 4.63 4.08 3kl4A1 HIS 190 HB2 -0.10 -0.04 -0.44 -0.04 3.26 2.65 3kl4A1 HIS 190 HB3 -0.07 -0.01 -0.03 -0.04 3.20 3.05 3kl4A1 HIS 190 HD2 -0.11 -0.07 0.05 -0.04 6.97 6.80 3kl4A1 HIS 190 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.66 3kl4A1 GLY 191 H -0.09 0.01 -0.25 -0.55 8.43 7.55 3kl4A1 GLY 191 HA2 -0.23 -0.03 0.25 -0.51 4.01 3.50 3kl4A1 GLY 191 HA3 -0.13 -0.02 0.31 -0.51 4.01 3.66 3kl4A1 TYR 192 H 0.04 0.04 0.17 -0.55 8.29 7.99 3kl4A1 TYR 192 HA -0.02 0.16 0.71 -0.75 4.56 4.66 3kl4A1 TYR 192 HB2 -0.03 -0.02 0.13 -0.04 3.06 3.10 3kl4A1 TYR 192 HB3 -0.03 0.03 0.07 -0.04 2.98 3.01 3kl4A1 TYR 192 HD2 -0.03 -0.01 0.02 -0.04 7.15 7.10 3kl4A1 TYR 192 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 3kl4A1 GLY 193 H 0.02 0.01 0.03 -0.55 8.43 7.94 3kl4A1 GLY 193 HA2 0.02 0.07 0.55 -0.51 4.01 4.14 3kl4A1 GLY 193 HA3 -0.06 -0.01 0.39 -0.51 4.01 3.82 3kl4A1 GLU 194 H 0.06 0.52 -0.09 -0.55 8.60 8.54 3kl4A1 GLU 194 HA 0.32 0.06 0.43 -0.75 4.29 4.34 3kl4A1 GLU 194 HB2 0.05 -0.03 -0.13 -0.04 2.09 1.93 3kl4A1 GLU 194 HB3 0.04 0.05 0.00 -0.04 1.99 2.04 3kl4A1 GLU 194 HG2 0.02 -0.02 0.07 -0.04 2.34 2.37 3kl4A1 GLU 194 HG3 0.05 0.32 0.20 -0.04 2.34 2.87 3kl4A1 GLU 195 H 0.08 0.12 0.01 -0.55 8.60 8.26 3kl4A1 GLU 195 HA 0.05 0.07 0.32 -0.75 4.29 3.98 3kl4A1 GLU 195 HB2 0.15 0.13 0.20 -0.04 2.09 2.52 3kl4A1 GLU 195 HB3 0.06 0.01 0.20 -0.04 1.99 2.23 3kl4A1 GLU 195 HG2 0.09 0.05 -0.36 -0.04 2.34 2.07 3kl4A1 GLU 195 HG3 0.09 0.03 -0.05 -0.04 2.34 2.37 3kl4A1 THR 196 H 0.02 0.17 0.24 -0.55 8.28 8.16 3kl4A1 THR 196 HA 0.01 0.23 0.88 -0.75 4.39 4.75 3kl4A1 THR 196 HB -0.00 0.02 0.09 -0.04 4.32 4.38 3kl4A1 THR 196 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 3kl4A1 LYS 197 H -0.10 0.57 0.06 -0.55 8.42 8.39 3kl4A1 LYS 197 HA -0.17 0.08 0.40 -0.75 4.32 3.87 3kl4A1 LYS 197 HB2 -1.01 0.09 0.18 -0.04 1.87 1.09 3kl4A1 LYS 197 HB3 -0.45 0.00 0.13 -0.04 1.79 1.44 3kl4A1 LYS 197 HG2 -0.67 -0.05 -0.08 -0.04 1.46 0.62 3kl4A1 LYS 197 HG3 -0.27 -0.05 -0.33 -0.04 1.46 0.78 3kl4A1 LYS 197 HD2 -0.20 -0.01 0.08 -0.04 1.69 1.51 3kl4A1 LYS 197 HD3 -0.38 0.05 0.03 -0.04 1.68 1.34 3kl4A1 LYS 197 HE2 -0.08 0.05 0.01 -0.04 2.99 2.93 3kl4A1 LYS 197 HE3 -0.17 -0.02 -0.01 -0.04 2.99 2.75 3kl4A1 LEU 198 H -0.09 0.21 -0.08 -0.55 8.37 7.87 3kl4A1 LEU 198 HA -0.03 0.04 0.44 -0.75 4.35 4.04 3kl4A1 LEU 198 HB2 -0.03 0.03 0.01 -0.04 1.64 1.60 3kl4A1 LEU 198 HB3 -0.02 0.09 -0.14 -0.04 1.64 1.53 3kl4A1 LEU 198 HG -0.05 -0.01 0.01 -0.04 1.64 1.54 3kl4A1 LEU 198 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.69 3kl4A1 LEU 198 HD23 0.02 -0.01 0.08 -0.04 0.89 0.95 3kl4A1 LEU 199 H -0.01 0.12 -0.50 -0.55 8.37 7.44 3kl4A1 LEU 199 HA 0.06 0.10 0.38 -0.75 4.35 4.12 3kl4A1 LEU 199 HB2 0.02 0.12 0.04 -0.04 1.64 1.78 3kl4A1 LEU 199 HB3 0.04 0.08 0.02 -0.04 1.64 1.74 3kl4A1 LEU 199 HG 0.03 -0.13 -0.07 -0.04 1.64 1.44 3kl4A1 LEU 199 HD13 0.05 0.04 -0.07 -0.04 0.93 0.91 3kl4A1 LEU 199 HD23 0.13 0.02 -0.14 -0.04 0.89 0.87 3kl4A1 GLU 200 H -0.01 0.36 -0.23 -0.55 8.60 8.18 3kl4A1 GLU 200 HA 0.01 0.11 0.51 -0.75 4.29 4.16 3kl4A1 GLU 200 HB2 -0.01 0.05 0.13 -0.04 2.09 2.21 3kl4A1 GLU 200 HB3 -0.02 0.09 0.21 -0.04 1.99 2.22 3kl4A1 GLU 200 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 3kl4A1 GLU 200 HG3 0.01 -0.03 -0.20 -0.04 2.34 2.07 3kl4A1 GLU 201 H -0.00 0.44 0.04 -0.55 8.60 8.54 3kl4A1 GLU 201 HA 0.03 0.01 0.37 -0.75 4.29 3.95 3kl4A1 GLU 201 HB2 0.04 -0.00 0.12 -0.04 2.09 2.21 3kl4A1 GLU 201 HB3 0.04 0.08 0.10 -0.04 1.99 2.17 3kl4A1 GLU 201 HG2 0.06 0.01 0.00 -0.04 2.34 2.37 3kl4A1 GLU 201 HG3 0.07 -0.03 0.12 -0.04 2.34 2.46 3kl4A1 MET 202 H 0.03 0.22 -0.93 -0.55 8.47 7.24 3kl4A1 MET 202 HA 0.05 -0.02 0.52 -0.75 4.52 4.31 3kl4A1 MET 202 HB2 0.05 0.02 0.03 -0.04 2.15 2.21 3kl4A1 MET 202 HB3 0.05 0.18 0.18 -0.04 2.03 2.40 3kl4A1 MET 202 HG2 0.02 0.04 -0.37 -0.04 2.63 2.28 3kl4A1 MET 202 HG3 0.06 -0.09 -0.09 -0.04 2.56 2.39 3kl4A1 MET 202 HE3 0.16 -0.02 -0.12 -0.04 2.10 2.08 3kl4A1 LYS 203 H 0.04 0.67 0.17 -0.55 8.42 8.74 3kl4A1 LYS 203 HA 0.09 0.06 0.33 -0.75 4.32 4.04 3kl4A1 LYS 203 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 3kl4A1 LYS 203 HB3 0.05 -0.02 0.06 -0.04 1.79 1.84 3kl4A1 LYS 203 HG2 0.02 0.07 0.06 -0.04 1.46 1.56 3kl4A1 LYS 203 HG3 0.01 0.06 0.11 -0.04 1.46 1.60 3kl4A1 LYS 203 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 3kl4A1 LYS 203 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 3kl4A1 LYS 203 HE2 -0.01 0.29 0.13 -0.04 2.99 3.36 3kl4A1 LYS 203 HE3 -0.01 -0.09 0.07 -0.04 2.99 2.92 3kl4A1 GLU 204 H 0.05 0.26 -0.88 -0.55 8.60 7.48 3kl4A1 GLU 204 HA 0.03 0.06 0.44 -0.75 4.29 4.07 3kl4A1 GLU 204 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 3kl4A1 GLU 204 HB3 0.04 0.20 0.07 -0.04 1.99 2.25 3kl4A1 GLU 204 HG2 0.03 -0.04 -0.17 -0.04 2.34 2.12 3kl4A1 GLU 204 HG3 0.02 -0.02 -0.08 -0.04 2.34 2.22 3kl4A1 MET 205 H 0.05 0.44 0.13 -0.55 8.47 8.54 3kl4A1 MET 205 HA 0.04 -0.10 0.42 -0.75 4.52 4.12 3kl4A1 MET 205 HB2 0.06 0.16 0.28 -0.04 2.15 2.61 3kl4A1 MET 205 HB3 0.07 0.00 -0.03 -0.04 2.03 2.04 3kl4A1 MET 205 HG2 0.03 -0.04 0.14 -0.04 2.63 2.71 3kl4A1 MET 205 HG3 0.03 -0.03 0.05 -0.04 2.56 2.56 3kl4A1 MET 205 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.93 3kl4A1 TYR 206 H 0.17 0.59 -0.36 -0.55 8.29 8.15 3kl4A1 TYR 206 HA -0.01 -0.02 0.35 -0.75 4.56 4.13 3kl4A1 TYR 206 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.95 3kl4A1 TYR 206 HB3 -0.01 0.13 0.02 -0.04 2.98 3.08 3kl4A1 TYR 206 HD2 -0.02 -0.05 -0.02 -0.04 7.15 7.02 3kl4A1 TYR 206 HE2 -0.04 0.12 -0.03 -0.04 6.85 6.86 3kl4A1 ASP 207 H 0.08 0.43 -0.13 -0.55 8.40 8.23 3kl4A1 ASP 207 HA -0.13 0.05 0.47 -0.75 4.63 4.26 3kl4A1 ASP 207 HB2 0.03 0.24 0.29 -0.04 2.71 3.23 3kl4A1 ASP 207 HB3 -0.00 -0.09 0.13 -0.04 2.70 2.69 3kl4A1 VAL 208 H -0.00 0.51 -0.02 -0.55 8.24 8.17 3kl4A1 VAL 208 HA -0.02 0.04 0.41 -0.75 4.13 3.79 3kl4A1 VAL 208 HB 0.01 -0.06 0.12 -0.04 2.12 2.14 3kl4A1 VAL 208 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 3kl4A1 VAL 208 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 3kl4A1 LEU 209 H -0.00 0.44 0.12 -0.55 8.37 8.38 3kl4A1 LEU 209 HA -0.02 0.03 0.49 -0.75 4.35 4.10 3kl4A1 LEU 209 HB2 0.01 -0.16 0.09 -0.04 1.64 1.54 3kl4A1 LEU 209 HB3 0.02 0.05 -0.04 -0.04 1.64 1.63 3kl4A1 LEU 209 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 3kl4A1 LEU 209 HD13 0.03 -0.05 -0.13 -0.04 0.93 0.74 3kl4A1 LEU 209 HD23 -0.00 0.03 -0.27 -0.04 0.89 0.60 3kl4A1 LYS 210 H -0.08 0.22 -0.11 -0.55 8.42 7.89 3kl4A1 LYS 210 HA -0.40 0.15 0.44 -0.75 4.32 3.75 3kl4A1 LYS 210 HB2 -0.22 0.11 -0.02 -0.04 1.87 1.70 3kl4A1 LYS 210 HB3 -0.12 0.06 -0.32 -0.04 1.79 1.37 3kl4A1 LYS 210 HG2 -0.14 -0.09 0.03 -0.04 1.46 1.22 3kl4A1 LYS 210 HG3 -0.13 -0.05 0.15 -0.04 1.46 1.39 3kl4A1 LYS 210 HD2 -0.47 0.11 -0.09 -0.04 1.69 1.20 3kl4A1 LYS 210 HD3 -0.39 -0.04 0.00 -0.04 1.68 1.21 3kl4A1 LYS 210 HE2 -0.14 -0.05 -0.03 -0.04 2.99 2.74 3kl4A1 LYS 210 HE3 -0.11 -0.07 -0.02 -0.04 2.99 2.75 3kl4A1 PRO 211 HA -0.05 0.18 0.60 -0.51 4.44 4.65 3kl4A1 PRO 211 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 3kl4A1 PRO 211 HB3 0.01 -0.02 -0.14 -0.04 2.02 1.83 3kl4A1 PRO 211 HG2 0.17 0.05 -0.19 -0.04 2.03 2.02 3kl4A1 PRO 211 HG3 0.10 -0.08 -0.14 -0.04 2.03 1.87 3kl4A1 PRO 211 HD2 0.31 0.10 0.13 -0.04 3.68 4.18 3kl4A1 PRO 211 HD3 0.07 0.02 -0.09 -0.04 3.65 3.60 3kl4A1 ASP 212 H -0.18 0.03 0.27 -0.55 8.40 7.98 3kl4A1 ASP 212 HA -0.14 0.16 0.62 -0.75 4.63 4.52 3kl4A1 ASP 212 HB2 -0.51 -0.32 0.34 -0.04 2.71 2.19 3kl4A1 ASP 212 HB3 -1.30 -0.00 0.08 -0.04 2.70 1.44 3kl4A1 ASP 213 H -0.16 0.44 0.19 -0.55 8.40 8.32 3kl4A1 ASP 213 HA -0.04 0.20 0.56 -0.75 4.63 4.59 3kl4A1 ASP 213 HB2 -0.11 0.10 -0.23 -0.04 2.71 2.43 3kl4A1 ASP 213 HB3 -0.04 -0.10 -0.05 -0.04 2.70 2.47 3kl4A1 VAL 214 H -0.01 0.36 0.22 -0.55 8.24 8.25 3kl4A1 VAL 214 HA 0.02 0.03 1.05 -0.75 4.13 4.48 3kl4A1 VAL 214 HB -0.07 0.14 0.17 -0.04 2.12 2.31 3kl4A1 VAL 214 HG13 0.12 -0.03 -0.17 -0.04 0.97 0.85 3kl4A1 VAL 214 HG23 -0.14 0.01 -0.16 -0.04 0.95 0.63 3kl4A1 ILE 215 H 0.03 0.62 0.28 -0.55 8.25 8.63 3kl4A1 ILE 215 HA 0.14 0.45 1.30 -0.75 4.18 5.31 3kl4A1 ILE 215 HB -0.01 -0.02 0.03 -0.04 1.89 1.84 3kl4A1 ILE 215 HG12 0.08 -0.04 -0.23 -0.04 1.49 1.25 3kl4A1 ILE 215 HG13 0.09 0.07 -0.15 -0.04 1.21 1.19 3kl4A1 ILE 215 HG23 -0.04 -0.03 -0.43 -0.04 0.93 0.39 3kl4A1 ILE 215 HD13 0.08 -0.04 -0.35 -0.04 0.88 0.52 3kl4A1 LEU 216 H -0.12 0.40 0.17 -0.55 8.37 8.28 3kl4A1 LEU 216 HA -0.31 0.08 0.78 -0.75 4.35 4.14 3kl4A1 LEU 216 HB2 -1.32 0.00 0.04 -0.04 1.64 0.32 3kl4A1 LEU 216 HB3 -1.73 0.04 0.10 -0.04 1.64 0.00 3kl4A1 LEU 216 HG -0.39 -0.06 -0.39 -0.04 1.64 0.76 3kl4A1 LEU 216 HD13 -0.30 -0.02 0.05 -0.04 0.93 0.62 3kl4A1 LEU 216 HD23 -0.56 -0.02 -0.11 -0.04 0.89 0.16 3kl4A1 VAL 217 H -0.17 0.12 0.01 -0.55 8.24 7.65 3kl4A1 VAL 217 HA -0.12 0.19 0.57 -0.75 4.13 4.01 3kl4A1 VAL 217 HB -0.10 -0.12 -0.07 -0.04 2.12 1.78 3kl4A1 VAL 217 HG13 -0.10 -0.00 -0.14 -0.04 0.97 0.69 3kl4A1 VAL 217 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.70 3kl4A1 ILE 218 H -0.11 0.78 0.55 -0.55 8.25 8.92 3kl4A1 ILE 218 HA -0.09 0.14 0.98 -0.75 4.18 4.47 3kl4A1 ILE 218 HB -0.11 0.01 0.03 -0.04 1.89 1.78 3kl4A1 ILE 218 HG12 -0.10 -0.05 0.02 -0.04 1.49 1.32 3kl4A1 ILE 218 HG13 -0.15 0.09 -0.51 -0.04 1.21 0.60 3kl4A1 ILE 218 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.60 3kl4A1 ILE 218 HD13 -0.09 -0.00 -0.07 -0.04 0.88 0.68 3kl4A1 ASP 219 H -0.04 0.17 0.14 -0.55 8.40 8.12 3kl4A1 ASP 219 HA -0.04 0.10 0.61 -0.75 4.63 4.55 3kl4A1 ASP 219 HB2 -0.00 0.05 0.04 -0.04 2.71 2.76 3kl4A1 ASP 219 HB3 0.01 -0.02 0.14 -0.04 2.70 2.79 3kl4A1 ALA 220 H -0.05 0.77 0.15 -0.55 8.40 8.72 3kl4A1 ALA 220 HA -0.07 0.06 0.29 -0.75 4.34 3.86 3kl4A1 ALA 220 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.23 3kl4A1 SER 221 H -0.02 -0.04 -0.91 -0.55 8.46 6.94 3kl4A1 SER 221 HA -0.02 0.07 0.46 -0.75 4.49 4.24 3kl4A1 SER 221 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 3kl4A1 SER 221 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 3kl4A1 ILE 222 H -0.02 0.43 -0.09 -0.55 8.25 8.02 3kl4A1 ILE 222 HA -0.02 0.06 0.39 -0.75 4.18 3.86 3kl4A1 ILE 222 HB -0.02 0.12 0.09 -0.04 1.89 2.03 3kl4A1 ILE 222 HG12 0.03 0.00 0.05 -0.04 1.49 1.53 3kl4A1 ILE 222 HG13 0.00 -0.09 0.11 -0.04 1.21 1.19 3kl4A1 ILE 222 HG23 0.01 -0.06 0.07 -0.04 0.93 0.91 3kl4A1 ILE 222 HD13 0.00 0.01 0.12 -0.04 0.88 0.97 3kl4A1 GLY 223 H -0.03 0.16 -0.72 -0.55 8.43 7.30 3kl4A1 GLY 223 HA2 -0.03 0.27 0.30 -0.51 4.01 4.04 3kl4A1 GLY 223 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 3kl4A1 GLN 224 H -0.00 0.26 0.18 -0.55 8.47 8.36 3kl4A1 GLN 224 HA 0.03 0.34 0.32 -0.75 4.36 4.29 3kl4A1 GLN 224 HB2 0.03 -0.05 0.09 -0.04 2.15 2.18 3kl4A1 GLN 224 HB3 0.02 0.02 0.22 -0.04 2.02 2.24 3kl4A1 GLN 224 HG2 -0.00 0.34 0.15 -0.04 2.40 2.85 3kl4A1 GLN 224 HG3 0.00 -0.08 0.08 -0.04 2.39 2.35 3kl4A1 GLN 224 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 3kl4A1 GLN 224 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 3kl4A1 LYS 225 H 0.01 0.26 -0.55 -0.55 8.42 7.59 3kl4A1 LYS 225 HA 0.03 0.01 0.43 -0.75 4.32 4.03 3kl4A1 LYS 225 HB2 0.01 0.30 0.20 -0.04 1.87 2.34 3kl4A1 LYS 225 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 3kl4A1 LYS 225 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 3kl4A1 LYS 225 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 3kl4A1 LYS 225 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 3kl4A1 LYS 225 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 3kl4A1 LYS 225 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 3kl4A1 LYS 225 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3kl4A1 ALA 226 H 0.01 0.60 -0.20 -0.55 8.40 8.26 3kl4A1 ALA 226 HA 0.01 -0.10 0.28 -0.75 4.34 3.78 3kl4A1 ALA 226 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 3kl4A1 TYR 227 H 0.15 0.39 -1.18 -0.55 8.29 7.11 3kl4A1 TYR 227 HA 0.00 0.05 0.25 -0.75 4.56 4.11 3kl4A1 TYR 227 HB2 -0.01 0.05 0.12 -0.04 3.06 3.18 3kl4A1 TYR 227 HB3 0.00 0.00 0.13 -0.04 2.98 3.07 3kl4A1 TYR 227 HD2 0.01 -0.03 -0.35 -0.04 7.15 6.74 3kl4A1 TYR 227 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 3kl4A1 ASP 228 H 0.16 0.60 0.03 -0.55 8.40 8.64 3kl4A1 ASP 228 HA 0.24 0.14 0.60 -0.75 4.63 4.86 3kl4A1 ASP 228 HB2 0.07 0.10 0.20 -0.04 2.71 3.04 3kl4A1 ASP 228 HB3 0.07 -0.06 0.07 -0.04 2.70 2.73 3kl4A1 LEU 229 H 0.06 0.15 0.03 -0.55 8.37 8.06 3kl4A1 LEU 229 HA 0.06 0.05 0.41 -0.75 4.35 4.12 3kl4A1 LEU 229 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 3kl4A1 LEU 229 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 3kl4A1 LEU 229 HG -0.04 0.08 -0.43 -0.04 1.64 1.21 3kl4A1 LEU 229 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3kl4A1 LEU 229 HD23 -0.07 -0.00 -0.00 -0.04 0.89 0.77 3kl4A1 ALA 230 H 0.04 0.43 -0.33 -0.55 8.40 7.99 3kl4A1 ALA 230 HA 0.11 -0.01 0.36 -0.75 4.34 4.04 3kl4A1 ALA 230 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 3kl4A1 SER 231 H 0.05 0.43 -0.24 -0.55 8.46 8.15 3kl4A1 SER 231 HA 0.03 0.04 0.42 -0.75 4.49 4.22 3kl4A1 SER 231 HB2 0.07 0.35 0.31 -0.04 3.95 4.63 3kl4A1 SER 231 HB3 0.15 -0.05 0.16 -0.04 3.93 4.16 3kl4A1 ARG 232 H 0.10 0.60 -0.07 -0.55 8.46 8.53 3kl4A1 ARG 232 HA 0.05 0.02 0.39 -0.75 4.34 4.04 3kl4A1 ARG 232 HB2 0.08 0.07 0.15 -0.04 1.90 2.15 3kl4A1 ARG 232 HB3 0.07 -0.06 -0.03 -0.04 1.80 1.73 3kl4A1 ARG 232 HG2 0.04 -0.00 0.03 -0.04 1.67 1.71 3kl4A1 ARG 232 HG3 0.06 0.01 0.00 -0.04 1.67 1.70 3kl4A1 ARG 232 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 3kl4A1 ARG 232 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.13 3kl4A1 PHE 233 H 0.21 0.48 -0.36 -0.55 8.34 8.11 3kl4A1 PHE 233 HA -0.01 -0.09 0.35 -0.75 4.62 4.12 3kl4A1 PHE 233 HB2 -0.01 -0.05 0.07 -0.04 3.15 3.11 3kl4A1 PHE 233 HB3 -0.01 0.23 0.23 -0.04 3.06 3.47 3kl4A1 PHE 233 HD2 -0.03 -0.02 -0.05 -0.04 7.28 7.13 3kl4A1 PHE 233 HE2 -0.05 -0.04 -0.21 -0.04 7.38 7.03 3kl4A1 PHE 233 HZ -0.05 0.08 -0.15 -0.04 7.32 7.17 3kl4A1 HIS 234 H 0.13 0.65 -0.00 -0.55 8.41 8.65 3kl4A1 HIS 234 HA -0.40 0.07 0.13 -0.75 4.63 3.67 3kl4A1 HIS 234 HB2 -0.09 -0.06 0.01 -0.04 3.26 3.09 3kl4A1 HIS 234 HB3 -0.08 0.04 0.04 -0.04 3.20 3.16 3kl4A1 HIS 234 HD2 -0.18 0.00 -0.02 -0.04 6.97 6.73 3kl4A1 HIS 234 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.67 3kl4A1 GLN 235 H -0.02 0.54 -0.28 -0.55 8.47 8.16 3kl4A1 GLN 235 HA -0.19 -0.02 0.29 -0.75 4.36 3.69 3kl4A1 GLN 235 HB2 -0.02 0.10 0.12 -0.04 2.15 2.31 3kl4A1 GLN 235 HB3 -0.03 0.01 0.15 -0.04 2.02 2.12 3kl4A1 GLN 235 HG2 -0.02 -0.10 -0.01 -0.04 2.40 2.23 3kl4A1 GLN 235 HG3 -0.05 0.01 -0.09 -0.04 2.39 2.22 3kl4A1 GLN 235 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 3kl4A1 GLN 235 HE22 -0.06 -0.00 -0.00 -0.04 7.69 7.58 3kl4A1 ALA 236 H -0.05 0.59 -0.04 -0.55 8.40 8.35 3kl4A1 ALA 236 HA -0.05 -0.09 0.38 -0.75 4.34 3.82 3kl4A1 ALA 236 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.44 3kl4A1 SER 237 H -0.29 0.67 -0.11 -0.55 8.46 8.17 3kl4A1 SER 237 HA -0.22 0.19 0.95 -0.75 4.49 4.65 3kl4A1 SER 237 HB2 -0.29 -0.07 -0.08 -0.04 3.95 3.47 3kl4A1 SER 237 HB3 -0.46 -0.03 0.05 -0.04 3.93 3.44 3kl4A1 PRO 238 HA -0.10 0.07 0.39 -0.51 4.44 4.29 3kl4A1 PRO 238 HB2 -0.10 -0.06 0.08 -0.04 2.28 2.16 3kl4A1 PRO 238 HB3 -0.28 0.06 0.11 -0.04 2.02 1.87 3kl4A1 PRO 238 HG2 -0.08 -0.05 0.02 -0.04 2.03 1.88 3kl4A1 PRO 238 HG3 -0.10 -0.02 0.07 -0.04 2.03 1.94 3kl4A1 PRO 238 HD2 -0.13 0.03 0.20 -0.04 3.68 3.74 3kl4A1 PRO 238 HD3 -0.16 0.49 -0.05 -0.04 3.65 3.88 3kl4A1 ILE 239 H -0.17 0.02 -0.90 -0.55 8.25 6.66 3kl4A1 ILE 239 HA -0.03 0.16 0.81 -0.75 4.18 4.37 3kl4A1 ILE 239 HB -0.10 -0.03 0.14 -0.04 1.89 1.86 3kl4A1 ILE 239 HG12 0.02 -0.00 -0.02 -0.04 1.49 1.44 3kl4A1 ILE 239 HG13 -0.02 0.06 -0.27 -0.04 1.21 0.93 3kl4A1 ILE 239 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 3kl4A1 ILE 239 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.79 3kl4A1 GLY 240 H -0.07 0.44 0.09 -0.55 8.43 8.34 3kl4A1 GLY 240 HA2 -0.01 -0.08 0.66 -0.51 4.01 4.08 3kl4A1 GLY 240 HA3 -0.09 0.07 0.40 -0.51 4.01 3.89 3kl4A1 SER 241 H 0.14 0.48 0.39 -0.55 8.46 8.93 3kl4A1 SER 241 HA 0.07 0.14 1.03 -0.75 4.49 4.98 3kl4A1 SER 241 HB2 0.11 -0.10 -0.07 -0.04 3.95 3.86 3kl4A1 SER 241 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 3kl4A1 VAL 242 H 0.04 0.83 0.42 -0.55 8.24 8.98 3kl4A1 VAL 242 HA -0.03 0.20 0.81 -0.75 4.13 4.37 3kl4A1 VAL 242 HB -0.07 -0.04 -0.08 -0.04 2.12 1.89 3kl4A1 VAL 242 HG13 -0.11 0.03 -0.08 -0.04 0.97 0.76 3kl4A1 VAL 242 HG23 0.07 0.01 -0.06 -0.04 0.95 0.92 3kl4A1 ILE 243 H -0.10 0.53 0.11 -0.55 8.25 8.25 3kl4A1 ILE 243 HA -0.03 0.23 0.87 -0.75 4.18 4.49 3kl4A1 ILE 243 HB -0.10 -0.04 -0.11 -0.04 1.89 1.59 3kl4A1 ILE 243 HG12 0.06 -0.04 -0.10 -0.04 1.49 1.36 3kl4A1 ILE 243 HG13 -0.01 0.04 -0.48 -0.04 1.21 0.73 3kl4A1 ILE 243 HG23 -0.11 -0.03 -0.43 -0.04 0.93 0.32 3kl4A1 ILE 243 HD13 -0.35 0.01 -0.24 -0.04 0.88 0.25 3kl4A1 ILE 244 H -0.12 0.49 0.17 -0.55 8.25 8.24 3kl4A1 ILE 244 HA -0.11 0.22 1.20 -0.75 4.18 4.73 3kl4A1 ILE 244 HB -0.22 0.04 0.16 -0.04 1.89 1.83 3kl4A1 ILE 244 HG12 -0.14 0.00 -0.20 -0.04 1.49 1.11 3kl4A1 ILE 244 HG13 -0.20 0.01 -0.28 -0.04 1.21 0.70 3kl4A1 ILE 244 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.54 3kl4A1 ILE 244 HD13 -0.22 0.01 -0.23 -0.04 0.88 0.41 3kl4A1 THR 245 H -0.08 0.75 0.35 -0.55 8.28 8.76 3kl4A1 THR 245 HA -0.06 0.03 0.85 -0.75 4.39 4.46 3kl4A1 THR 245 HB -0.05 -0.06 0.06 -0.04 4.32 4.23 3kl4A1 THR 245 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 3kl4A1 LYS 246 H -0.03 0.17 0.09 -0.55 8.42 8.09 3kl4A1 LYS 246 HA -0.02 0.02 0.24 -0.75 4.32 3.80 3kl4A1 LYS 246 HB2 -0.02 -0.01 -0.21 -0.04 1.87 1.59 3kl4A1 LYS 246 HB3 -0.02 0.01 0.14 -0.04 1.79 1.88 3kl4A1 LYS 246 HG2 -0.02 0.03 -0.00 -0.04 1.46 1.43 3kl4A1 LYS 246 HG3 -0.02 -0.01 -0.11 -0.04 1.46 1.28 3kl4A1 LYS 246 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 3kl4A1 LYS 246 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 3kl4A1 LYS 246 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3kl4A1 LYS 246 HE3 -0.00 -0.07 -0.05 -0.04 2.99 2.83 3kl4A1 MET 247 H -0.03 0.37 -0.44 -0.55 8.47 7.82 3kl4A1 MET 247 HA -0.04 0.02 0.26 -0.75 4.52 4.00 3kl4A1 MET 247 HB2 -0.05 0.14 0.09 -0.04 2.15 2.28 3kl4A1 MET 247 HB3 -0.01 0.02 0.07 -0.04 2.03 2.06 3kl4A1 MET 247 HG2 -0.05 0.04 -0.06 -0.04 2.63 2.53 3kl4A1 MET 247 HG3 -0.02 -0.03 -0.03 -0.04 2.56 2.44 3kl4A1 MET 247 HE3 -0.22 0.03 -0.03 -0.04 2.10 1.84 3kl4A1 ASP 248 H -0.00 -0.04 -0.44 -0.55 8.40 7.36 3kl4A1 ASP 248 HA 0.01 0.24 0.59 -0.75 4.63 4.71 3kl4A1 ASP 248 HB2 0.01 -0.10 -0.09 -0.04 2.71 2.49 3kl4A1 ASP 248 HB3 0.01 0.02 -0.02 -0.04 2.70 2.66 3kl4A1 GLY 249 H -0.01 0.50 -0.35 -0.55 8.43 8.03 3kl4A1 GLY 249 HA2 -0.00 0.21 0.82 -0.51 4.01 4.53 3kl4A1 GLY 249 HA3 -0.00 -0.08 0.31 -0.51 4.01 3.73 3kl4A1 THR 250 H -0.00 0.39 -0.27 -0.55 8.28 7.84 3kl4A1 THR 250 HA -0.01 0.15 0.65 -0.75 4.39 4.44 3kl4A1 THR 250 HB -0.02 0.05 -0.19 -0.04 4.32 4.12 3kl4A1 THR 250 HG23 -0.02 -0.12 0.17 -0.04 1.22 1.21 3kl4A1 ALA 251 H -0.01 0.15 0.19 -0.55 8.40 8.20 3kl4A1 ALA 251 HA 0.01 0.19 0.91 -0.75 4.34 4.69 3kl4A1 ALA 251 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 3kl4A1 LYS 252 H -0.01 0.02 0.04 -0.55 8.42 7.91 3kl4A1 LYS 252 HA -0.01 0.43 0.72 -0.75 4.32 4.71 3kl4A1 LYS 252 HB2 -0.02 0.04 0.17 -0.04 1.87 2.02 3kl4A1 LYS 252 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.89 3kl4A1 LYS 252 HG2 -0.01 0.11 -0.11 -0.04 1.46 1.41 3kl4A1 LYS 252 HG3 -0.01 -0.20 0.02 -0.04 1.46 1.22 3kl4A1 LYS 252 HD2 -0.02 0.13 0.08 -0.04 1.69 1.84 3kl4A1 LYS 252 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 3kl4A1 LYS 252 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 3kl4A1 LYS 252 HE3 -0.02 -0.08 0.06 -0.04 2.99 2.92 3kl4A1 GLY 253 H -0.01 0.14 -0.40 -0.55 8.43 7.62 3kl4A1 GLY 253 HA2 -0.07 0.15 0.45 -0.51 4.01 4.04 3kl4A1 GLY 253 HA3 -0.04 0.09 0.30 -0.51 4.01 3.85 3kl4A1 GLY 254 H -0.02 0.18 -0.02 -0.55 8.43 8.02 3kl4A1 GLY 254 HA2 -0.28 0.01 0.31 -0.51 4.01 3.54 3kl4A1 GLY 254 HA3 -0.05 0.11 0.22 -0.51 4.01 3.78 3kl4A1 GLY 255 H -0.04 0.34 -0.79 -0.55 8.43 7.39 3kl4A1 GLY 255 HA2 -0.01 -0.09 0.11 -0.51 4.01 3.51 3kl4A1 GLY 255 HA3 -0.02 0.11 0.10 -0.51 4.01 3.69 3kl4A1 ALA 256 H -0.09 0.65 -0.20 -0.55 8.40 8.21 3kl4A1 ALA 256 HA -0.06 0.10 0.34 -0.75 4.34 3.97 3kl4A1 ALA 256 HB3 -0.10 -0.00 0.01 -0.04 1.41 1.27 3kl4A1 LEU 257 H -0.22 0.34 -0.08 -0.55 8.37 7.87 3kl4A1 LEU 257 HA -0.28 0.05 0.39 -0.75 4.35 3.76 3kl4A1 LEU 257 HB2 -0.53 -0.05 0.11 -0.04 1.64 1.14 3kl4A1 LEU 257 HB3 -0.40 0.12 0.02 -0.04 1.64 1.34 3kl4A1 LEU 257 HG -0.32 -0.08 -0.02 -0.04 1.64 1.18 3kl4A1 LEU 257 HD13 -0.39 -0.01 -0.25 -0.04 0.93 0.24 3kl4A1 LEU 257 HD23 -0.62 0.01 -0.05 -0.04 0.89 0.18 3kl4A1 SER 258 H -0.24 0.36 -0.02 -0.55 8.46 8.02 3kl4A1 SER 258 HA 0.15 0.20 0.23 -0.75 4.49 4.31 3kl4A1 SER 258 HB2 0.13 -0.06 -0.08 -0.04 3.95 3.91 3kl4A1 SER 258 HB3 0.20 -0.03 0.02 -0.04 3.93 4.08 3kl4A1 ALA 259 H -0.04 0.12 -0.98 -0.55 8.40 6.96 3kl4A1 ALA 259 HA 0.08 -0.04 0.53 -0.75 4.34 4.16 3kl4A1 ALA 259 HB3 0.02 0.11 0.17 -0.04 1.41 1.67 3kl4A1 VAL 260 H -0.09 0.96 0.15 -0.55 8.24 8.71 3kl4A1 VAL 260 HA -0.14 -0.06 0.32 -0.75 4.13 3.50 3kl4A1 VAL 260 HB -0.15 0.10 0.07 -0.04 2.12 2.10 3kl4A1 VAL 260 HG13 -0.10 -0.03 -0.17 -0.04 0.97 0.63 3kl4A1 VAL 260 HG23 -0.11 0.09 -0.02 -0.04 0.95 0.87 3kl4A1 VAL 261 H -0.08 0.59 -0.34 -0.55 8.24 7.86 3kl4A1 VAL 261 HA -0.08 0.12 0.42 -0.75 4.13 3.83 3kl4A1 VAL 261 HB 0.03 0.04 0.04 -0.04 2.12 2.19 3kl4A1 VAL 261 HG13 0.03 0.05 -0.17 -0.04 0.97 0.84 3kl4A1 VAL 261 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 3kl4A1 ALA 262 H -0.04 0.36 -0.17 -0.55 8.40 8.00 3kl4A1 ALA 262 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 3kl4A1 ALA 262 HB3 0.04 0.04 0.21 -0.04 1.41 1.66 3kl4A1 THR 263 H -0.32 0.22 -0.43 -0.55 8.28 7.19 3kl4A1 THR 263 HA -0.19 -0.01 0.46 -0.75 4.39 3.89 3kl4A1 THR 263 HB -0.14 -0.06 0.02 -0.04 4.32 4.10 3kl4A1 THR 263 HG23 -0.72 0.00 0.04 -0.04 1.22 0.50 3kl4A1 GLY 264 H -0.19 0.15 0.08 -0.55 8.43 7.92 3kl4A1 GLY 264 HA2 -0.12 0.10 0.29 -0.51 4.01 3.77 3kl4A1 GLY 264 HA3 -0.15 0.10 0.85 -0.51 4.01 4.31 3kl4A1 ALA 265 H -0.28 0.06 0.18 -0.55 8.40 7.82 3kl4A1 ALA 265 HA -0.40 0.14 0.55 -0.75 4.34 3.88 3kl4A1 ALA 265 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.29 3kl4A1 THR 266 H -0.07 0.19 0.29 -0.55 8.28 8.15 3kl4A1 THR 266 HA -0.04 0.29 1.01 -0.75 4.39 4.90 3kl4A1 THR 266 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 3kl4A1 THR 266 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 3kl4A1 ILE 267 H -0.01 0.27 0.08 -0.55 8.25 8.04 3kl4A1 ILE 267 HA -0.08 0.22 0.89 -0.75 4.18 4.45 3kl4A1 ILE 267 HB -0.48 0.02 0.18 -0.04 1.89 1.57 3kl4A1 ILE 267 HG12 -0.20 -0.04 -0.28 -0.04 1.49 0.94 3kl4A1 ILE 267 HG13 -0.15 0.12 -0.03 -0.04 1.21 1.11 3kl4A1 ILE 267 HG23 -0.48 -0.01 -0.09 -0.04 0.93 0.30 3kl4A1 ILE 267 HD13 -0.47 0.01 -0.04 -0.04 0.88 0.34 3kl4A1 LYS 268 H 0.07 0.28 0.12 -0.55 8.42 8.33 3kl4A1 LYS 268 HA -0.02 0.15 0.50 -0.75 4.32 4.19 3kl4A1 LYS 268 HB2 0.30 -0.01 -0.00 -0.04 1.87 2.12 3kl4A1 LYS 268 HB3 -0.06 -0.01 -0.06 -0.04 1.79 1.62 3kl4A1 LYS 268 HG2 0.03 -0.01 -0.14 -0.04 1.46 1.29 3kl4A1 LYS 268 HG3 0.07 -0.00 -0.15 -0.04 1.46 1.34 3kl4A1 LYS 268 HD2 0.15 -0.02 -0.15 -0.04 1.69 1.62 3kl4A1 LYS 268 HD3 0.24 -0.01 -0.16 -0.04 1.68 1.71 3kl4A1 LYS 268 HE2 0.08 -0.09 -0.29 -0.04 2.99 2.65 3kl4A1 LYS 268 HE3 0.10 0.04 -0.17 -0.04 2.99 2.91 3kl4A1 PHE 269 H 0.22 0.21 0.02 -0.55 8.34 8.24 3kl4A1 PHE 269 HA -0.02 0.18 0.88 -0.75 4.62 4.91 3kl4A1 PHE 269 HB2 -0.13 -0.10 -0.21 -0.04 3.15 2.66 3kl4A1 PHE 269 HB3 -0.14 -0.04 -0.14 -0.04 3.06 2.69 3kl4A1 PHE 269 HD2 -0.28 -0.08 -0.37 -0.04 7.28 6.51 3kl4A1 PHE 269 HE2 -1.34 0.04 -0.18 -0.04 7.38 5.86 3kl4A1 PHE 269 HZ -0.45 0.09 -0.14 -0.04 7.32 6.77 3kl4A1 ILE 270 H 0.14 0.44 0.12 -0.55 8.25 8.40 3kl4A1 ILE 270 HA -0.05 0.09 0.84 -0.75 4.18 4.31 3kl4A1 ILE 270 HB -0.07 0.04 0.07 -0.04 1.89 1.89 3kl4A1 ILE 270 HG12 0.13 0.13 -0.06 -0.04 1.49 1.65 3kl4A1 ILE 270 HG13 0.06 -0.06 -0.06 -0.04 1.21 1.10 3kl4A1 ILE 270 HG23 -0.21 -0.03 -0.31 -0.04 0.93 0.33 3kl4A1 ILE 270 HD13 0.13 -0.00 -0.12 -0.04 0.88 0.84 3kl4A1 GLY 271 H -0.05 0.53 0.17 -0.55 8.43 8.54 3kl4A1 GLY 271 HA2 -0.01 0.28 0.70 -0.51 4.01 4.47 3kl4A1 GLY 271 HA3 -0.04 -0.14 0.41 -0.51 4.01 3.73 3kl4A1 THR 272 H 0.00 0.60 0.12 -0.55 8.28 8.45 3kl4A1 THR 272 HA 0.00 -0.09 0.66 -0.75 4.39 4.21 3kl4A1 THR 272 HB 0.03 0.01 0.12 -0.04 4.32 4.43 3kl4A1 THR 272 HG23 0.03 0.02 -0.42 -0.04 1.22 0.80 3kl4A1 GLY 273 H -0.01 0.17 0.13 -0.55 8.43 8.17 3kl4A1 GLY 273 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 3kl4A1 GLY 273 HA3 -0.01 0.12 0.58 -0.51 4.01 4.19 3kl4A1 GLU 274 H -0.01 0.10 0.21 -0.55 8.60 8.35 3kl4A1 GLU 274 HA -0.02 0.13 0.76 -0.75 4.29 4.41 3kl4A1 GLU 274 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 3kl4A1 GLU 274 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 3kl4A1 GLU 274 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 3kl4A1 GLU 274 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 3kl4A1 LYS 275 H -0.02 -0.11 0.09 -0.55 8.42 7.82 3kl4A1 LYS 275 HA -0.04 0.12 0.31 -0.75 4.32 3.96 3kl4A1 LYS 275 HB2 -0.03 -0.00 0.13 -0.04 1.87 1.93 3kl4A1 LYS 275 HB3 -0.04 -0.08 -0.03 -0.04 1.79 1.59 3kl4A1 LYS 275 HG2 -0.06 -0.11 0.15 -0.04 1.46 1.39 3kl4A1 LYS 275 HG3 -0.03 0.05 0.08 -0.04 1.46 1.51 3kl4A1 LYS 275 HD2 -0.02 0.02 0.02 -0.04 1.69 1.68 3kl4A1 LYS 275 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 3kl4A1 LYS 275 HE2 -0.03 0.02 0.03 -0.04 2.99 2.97 3kl4A1 LYS 275 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 3kl4A1 ILE 276 H -0.12 0.14 0.15 -0.55 8.25 7.87 3kl4A1 ILE 276 HA -0.11 0.19 0.57 -0.75 4.18 4.07 3kl4A1 ILE 276 HB -0.46 0.03 0.00 -0.04 1.89 1.43 3kl4A1 ILE 276 HG12 -0.14 0.12 -0.01 -0.04 1.49 1.42 3kl4A1 ILE 276 HG13 -0.10 0.01 -0.02 -0.04 1.21 1.06 3kl4A1 ILE 276 HG23 -0.29 0.03 -0.08 -0.04 0.93 0.54 3kl4A1 ILE 276 HD13 -0.10 -0.05 0.09 -0.04 0.88 0.79 3kl4A1 ASP 277 H -0.14 -0.00 -0.04 -0.55 8.40 7.68 3kl4A1 ASP 277 HA -0.04 0.26 0.54 -0.75 4.63 4.63 3kl4A1 ASP 277 HB2 -0.04 -0.08 0.02 -0.04 2.71 2.56 3kl4A1 ASP 277 HB3 0.03 0.06 0.08 -0.04 2.70 2.82 3kl4A1 GLU 278 H -0.04 0.07 -0.87 -0.55 8.60 7.21 3kl4A1 GLU 278 HA 0.02 0.18 0.34 -0.75 4.29 4.07 3kl4A1 GLU 278 HB2 -0.02 0.15 -0.17 -0.04 2.09 2.02 3kl4A1 GLU 278 HB3 0.00 -0.06 -0.54 -0.04 1.99 1.35 3kl4A1 GLU 278 HG2 -0.02 -0.09 -0.21 -0.04 2.34 1.97 3kl4A1 GLU 278 HG3 -0.02 -0.27 -0.14 -0.04 2.34 1.88 3kl4A1 LEU 279 H 0.07 0.69 -0.17 -0.55 8.37 8.42 3kl4A1 LEU 279 HA 0.05 0.09 0.55 -0.75 4.35 4.28 3kl4A1 LEU 279 HB2 -0.02 0.01 -0.44 -0.04 1.64 1.16 3kl4A1 LEU 279 HB3 0.05 0.13 -0.17 -0.04 1.64 1.61 3kl4A1 LEU 279 HG 0.00 -0.05 -0.25 -0.04 1.64 1.30 3kl4A1 LEU 279 HD13 -0.19 -0.03 -0.25 -0.04 0.93 0.42 3kl4A1 LEU 279 HD23 -0.24 0.02 -0.37 -0.04 0.89 0.26 3kl4A1 GLU 280 H 0.11 0.42 0.18 -0.55 8.60 8.76 3kl4A1 GLU 280 HA 0.20 0.26 1.07 -0.75 4.29 5.06 3kl4A1 GLU 280 HB2 0.09 -0.01 -0.06 -0.04 2.09 2.06 3kl4A1 GLU 280 HB3 0.09 0.04 0.02 -0.04 1.99 2.10 3kl4A1 GLU 280 HG2 0.09 0.04 -0.07 -0.04 2.34 2.36 3kl4A1 GLU 280 HG3 0.11 0.01 -0.64 -0.04 2.34 1.78 3kl4A1 THR 281 H 0.08 0.14 0.13 -0.55 8.28 8.08 3kl4A1 THR 281 HA -0.49 0.11 0.42 -0.75 4.39 3.68 3kl4A1 THR 281 HB -0.05 -0.06 0.07 -0.04 4.32 4.25 3kl4A1 THR 281 HG23 -0.21 0.04 -0.18 -0.04 1.22 0.83 3kl4A1 PHE 282 H -0.06 0.71 0.21 -0.55 8.34 8.64 3kl4A1 PHE 282 HA -0.07 0.01 0.52 -0.75 4.62 4.32 3kl4A1 PHE 282 HB2 -0.09 -0.12 -0.26 -0.04 3.15 2.64 3kl4A1 PHE 282 HB3 -0.10 0.36 0.11 -0.04 3.06 3.39 3kl4A1 PHE 282 HD2 -0.12 0.03 -0.08 -0.04 7.28 7.07 3kl4A1 PHE 282 HE2 -0.37 0.09 -0.07 -0.04 7.38 6.99 3kl4A1 PHE 282 HZ -0.22 -0.01 -0.09 -0.04 7.32 6.96 3kl4A1 ASN 283 H -0.29 0.24 0.11 -0.55 8.53 8.05 3kl4A1 ASN 283 HA -0.18 0.16 0.79 -0.75 4.76 4.78 3kl4A1 ASN 283 HB2 -0.08 0.14 0.04 -0.04 2.88 2.94 3kl4A1 ASN 283 HB3 -0.09 -0.07 0.18 -0.04 2.79 2.76 3kl4A1 ASN 283 HD21 -0.03 0.05 0.04 -0.04 7.03 7.04 3kl4A1 ASN 283 HD22 -0.10 0.04 -0.03 -0.04 7.74 7.61 3kl4A1 ALA 284 H -0.31 0.35 -0.01 -0.55 8.40 7.88 3kl4A1 ALA 284 HA -0.47 0.08 0.17 -0.75 4.34 3.37 3kl4A1 ALA 284 HB3 -0.01 0.06 0.07 -0.04 1.41 1.50 3kl4A1 LYS 285 H -0.06 0.18 -0.06 -0.55 8.42 7.92 3kl4A1 LYS 285 HA -0.07 0.09 0.37 -0.75 4.32 3.96 3kl4A1 LYS 285 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 3kl4A1 LYS 285 HB3 0.11 0.05 -0.01 -0.04 1.79 1.90 3kl4A1 LYS 285 HG2 -0.06 -0.05 0.07 -0.04 1.46 1.37 3kl4A1 LYS 285 HG3 -0.02 0.04 0.06 -0.04 1.46 1.50 3kl4A1 LYS 285 HD2 0.05 0.00 -0.06 -0.04 1.69 1.64 3kl4A1 LYS 285 HD3 -0.10 0.03 -0.07 -0.04 1.68 1.50 3kl4A1 LYS 285 HE2 -0.03 0.03 -0.17 -0.04 2.99 2.78 3kl4A1 LYS 285 HE3 -0.00 -0.04 -0.20 -0.04 2.99 2.71 3kl4A1 ARG 286 H -0.00 0.12 -0.15 -0.55 8.46 7.88 3kl4A1 ARG 286 HA 0.06 0.03 0.35 -0.75 4.34 4.03 3kl4A1 ARG 286 HB2 -0.01 0.09 0.06 -0.04 1.90 2.01 3kl4A1 ARG 286 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 3kl4A1 ARG 286 HG2 0.02 0.00 0.03 -0.04 1.67 1.68 3kl4A1 ARG 286 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 3kl4A1 ARG 286 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 3kl4A1 ARG 286 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 3kl4A1 PHE 287 H 0.07 0.47 -0.58 -0.55 8.34 7.75 3kl4A1 PHE 287 HA 0.00 0.02 0.42 -0.75 4.62 4.31 3kl4A1 PHE 287 HB2 -0.20 -0.04 -0.05 -0.04 3.15 2.82 3kl4A1 PHE 287 HB3 -0.08 0.33 0.09 -0.04 3.06 3.36 3kl4A1 PHE 287 HD2 0.25 0.04 -0.12 -0.04 7.28 7.41 3kl4A1 PHE 287 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.22 3kl4A1 PHE 287 HZ 0.01 -0.08 -0.09 -0.04 7.32 7.13 3kl4A1 VAL 288 H 0.10 0.46 0.03 -0.55 8.24 8.28 3kl4A1 VAL 288 HA -0.12 0.01 0.34 -0.75 4.13 3.61 3kl4A1 VAL 288 HB -0.03 0.10 0.11 -0.04 2.12 2.26 3kl4A1 VAL 288 HG13 -0.13 0.02 -0.14 -0.04 0.97 0.67 3kl4A1 VAL 288 HG23 -0.03 0.08 -0.09 -0.04 0.95 0.86 3kl4A1 SER 289 H 0.12 0.57 -0.22 -0.55 8.46 8.38 3kl4A1 SER 289 HA 0.03 -0.10 0.39 -0.75 4.49 4.05 3kl4A1 SER 289 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 3kl4A1 SER 289 HB3 -0.03 0.07 -0.02 -0.04 3.93 3.90 3kl4A1 ARG 290 H -0.02 0.81 0.02 -0.55 8.46 8.71 3kl4A1 ARG 290 HA -0.02 -0.04 0.30 -0.75 4.34 3.82 3kl4A1 ARG 290 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 3kl4A1 ARG 290 HB3 -0.07 0.08 0.17 -0.04 1.80 1.94 3kl4A1 ARG 290 HG2 0.06 -0.05 -0.05 -0.04 1.67 1.59 3kl4A1 ARG 290 HG3 -0.02 -0.01 -0.14 -0.04 1.67 1.46 3kl4A1 ARG 290 HD2 0.01 -0.03 0.06 -0.04 3.22 3.22 3kl4A1 ARG 290 HD3 0.04 0.01 0.02 -0.04 3.22 3.24 3kl4A1 ILE 291 H -0.18 0.21 -1.12 -0.55 8.25 6.61 3kl4A1 ILE 291 HA -0.09 0.14 0.89 -0.75 4.18 4.37 3kl4A1 ILE 291 HB -0.11 -0.10 -0.01 -0.04 1.89 1.63 3kl4A1 ILE 291 HG12 -0.24 0.10 0.15 -0.04 1.49 1.45 3kl4A1 ILE 291 HG13 -0.08 0.06 -0.24 -0.04 1.21 0.91 3kl4A1 ILE 291 HG23 -0.61 0.13 -0.10 -0.04 0.93 0.32 3kl4A1 ILE 291 HD13 -0.03 -0.05 -0.08 -0.04 0.88 0.69 3kl4A1 LEU 292 H -0.04 0.70 0.24 -0.55 8.37 8.71 3kl4A1 LEU 292 HA 0.03 -0.02 0.44 -0.75 4.35 4.04 3kl4A1 LEU 292 HB2 0.03 0.13 0.18 -0.04 1.64 1.94 3kl4A1 LEU 292 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.49 3kl4A1 LEU 292 HG 0.00 0.04 -0.03 -0.04 1.64 1.61 3kl4A1 LEU 292 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.86 3kl4A1 LEU 292 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 3kl4A1 GLY 293 H -0.02 0.34 0.06 -0.55 8.43 8.27 3kl4A1 GLY 293 HA2 -0.00 0.15 0.71 -0.51 4.01 4.36 3kl4A1 GLY 293 HA3 -0.02 -0.12 0.21 -0.51 4.01 3.57 3kl4A1 MET 294 H -0.01 0.17 0.04 -0.55 8.47 8.13 3kl4A1 MET 294 HA -0.01 0.18 0.31 -0.75 4.52 4.24 3kl4A1 MET 294 HB2 -0.01 0.05 0.06 -0.04 2.15 2.20 3kl4A1 MET 294 HB3 -0.00 0.11 0.12 -0.04 2.03 2.21 3kl4A1 MET 294 HG2 -0.00 0.09 0.13 -0.04 2.63 2.80 3kl4A1 MET 294 HG3 -0.01 -0.37 0.12 -0.04 2.56 2.26 3kl4A1 MET 294 HE3 0.00 0.02 0.02 -0.04 2.10 2.11 3kl4A1 GLY 295 H -0.02 -0.01 0.03 -0.55 8.43 7.89 3kl4A1 GLY 295 HA2 -0.04 0.32 0.90 -0.51 4.01 4.69 3kl4A1 GLY 295 HA3 -0.02 0.09 0.27 -0.51 4.01 3.84 3kl4A1 ASP 296 H -0.02 -0.01 -0.11 -0.55 8.40 7.71 3kl4A1 ASP 296 HA -0.02 0.11 0.37 -0.75 4.63 4.34 3kl4A1 ASP 296 HB2 -0.02 -0.05 0.02 -0.04 2.71 2.63 3kl4A1 ASP 296 HB3 -0.01 0.09 -0.02 -0.04 2.70 2.71 3kl4A1 ILE 297 H -0.07 0.19 -0.42 -0.55 8.25 7.41 3kl4A1 ILE 297 HA -0.11 0.05 0.22 -0.75 4.18 3.59 3kl4A1 ILE 297 HB -0.18 -0.03 -0.04 -0.04 1.89 1.60 3kl4A1 ILE 297 HG12 -0.40 -0.00 -0.03 -0.04 1.49 1.02 3kl4A1 ILE 297 HG13 -0.87 -0.00 -0.11 -0.04 1.21 0.18 3kl4A1 ILE 297 HG23 -0.13 0.03 -0.16 -0.04 0.93 0.63 3kl4A1 ILE 297 HD13 -0.40 0.01 -0.37 -0.04 0.88 0.09 3kl4A1 GLU 298 H -0.07 0.15 -0.86 -0.55 8.60 7.28 3kl4A1 GLU 298 HA -0.07 0.05 0.41 -0.75 4.29 3.92 3kl4A1 GLU 298 HB2 -0.04 -0.15 0.24 -0.04 2.09 2.09 3kl4A1 GLU 298 HB3 -0.03 0.02 0.19 -0.04 1.99 2.13 3kl4A1 GLU 298 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.28 3kl4A1 GLU 298 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 3kl4A1 SER 299 H -0.03 0.34 0.02 -0.55 8.46 8.25 3kl4A1 SER 299 HA -0.01 0.01 0.37 -0.75 4.49 4.11 3kl4A1 SER 299 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 3kl4A1 SER 299 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 3kl4A1 ILE 300 H -0.03 0.31 -0.32 -0.55 8.25 7.66 3kl4A1 ILE 300 HA 0.01 -0.01 0.24 -0.75 4.18 3.67 3kl4A1 ILE 300 HB -0.08 0.17 -0.07 -0.04 1.89 1.86 3kl4A1 ILE 300 HG12 -0.03 0.23 0.08 -0.04 1.49 1.73 3kl4A1 ILE 300 HG13 -0.04 -0.10 -0.08 -0.04 1.21 0.95 3kl4A1 ILE 300 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.87 3kl4A1 ILE 300 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 3kl4A1 LEU 301 H -0.06 0.40 -0.61 -0.55 8.37 7.56 3kl4A1 LEU 301 HA -0.03 0.01 0.48 -0.75 4.35 4.06 3kl4A1 LEU 301 HB2 -0.04 -0.08 0.04 -0.04 1.64 1.52 3kl4A1 LEU 301 HB3 -0.10 0.07 0.17 -0.04 1.64 1.74 3kl4A1 LEU 301 HG -0.04 0.25 0.23 -0.04 1.64 2.04 3kl4A1 LEU 301 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 3kl4A1 LEU 301 HD23 -0.04 -0.04 -0.01 -0.04 0.89 0.76 3kl4A1 GLU 302 H -0.02 0.39 0.06 -0.55 8.60 8.49 3kl4A1 GLU 302 HA -0.00 -0.01 0.37 -0.75 4.29 3.89 3kl4A1 GLU 302 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.14 3kl4A1 GLU 302 HB3 -0.00 -0.02 0.22 -0.04 1.99 2.15 3kl4A1 GLU 302 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.27 3kl4A1 GLU 302 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 3kl4A1 LYS 303 H 0.00 0.33 -0.06 -0.55 8.42 8.14 3kl4A1 LYS 303 HA 0.01 -0.02 0.24 -0.75 4.32 3.79 3kl4A1 LYS 303 HB2 0.02 0.05 0.04 -0.04 1.87 1.94 3kl4A1 LYS 303 HB3 0.02 0.05 -0.08 -0.04 1.79 1.74 3kl4A1 LYS 303 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 3kl4A1 LYS 303 HG3 0.01 0.07 0.03 -0.04 1.46 1.52 3kl4A1 LYS 303 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.57 3kl4A1 LYS 303 HD3 0.02 0.23 0.06 -0.04 1.68 1.95 3kl4A1 LYS 303 HE2 0.01 -0.06 -0.02 -0.04 2.99 2.87 3kl4A1 LYS 303 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 3kl4A1 VAL 304 H 0.03 0.40 -0.22 -0.55 8.24 7.90 3kl4A1 VAL 304 HA 0.04 0.03 0.33 -0.75 4.13 3.78 3kl4A1 VAL 304 HB 0.05 0.02 0.08 -0.04 2.12 2.24 3kl4A1 VAL 304 HG13 0.10 -0.02 -0.02 -0.04 0.97 0.99 3kl4A1 VAL 304 HG23 0.09 0.06 0.05 -0.04 0.95 1.12 3kl4A1 LYS 305 H 0.02 0.55 -0.16 -0.55 8.42 8.28 3kl4A1 LYS 305 HA 0.03 0.02 0.43 -0.75 4.32 4.04 3kl4A1 LYS 305 HB2 0.02 -0.07 0.08 -0.04 1.87 1.86 3kl4A1 LYS 305 HB3 0.01 0.09 0.21 -0.04 1.79 2.06 3kl4A1 LYS 305 HG2 0.02 -0.09 -0.06 -0.04 1.46 1.29 3kl4A1 LYS 305 HG3 0.02 0.05 -0.34 -0.04 1.46 1.14 3kl4A1 LYS 305 HD2 0.03 0.05 -0.05 -0.04 1.69 1.68 3kl4A1 LYS 305 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 3kl4A1 LYS 305 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.87 3kl4A1 LYS 305 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 3kl4A1 GLY 306 H 0.01 0.33 0.09 -0.55 8.43 8.31 3kl4A1 GLY 306 HA2 0.01 -0.04 0.36 -0.51 4.01 3.82 3kl4A1 GLY 306 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 3kl4A1 LEU 307 H 0.00 0.24 -0.48 -0.55 8.37 7.59 3kl4A1 LEU 307 HA -0.02 -0.03 0.11 -0.75 4.35 3.66 3kl4A1 LEU 307 HB2 -0.00 0.16 0.02 -0.04 1.64 1.78 3kl4A1 LEU 307 HB3 0.00 0.25 -0.02 -0.04 1.64 1.83 3kl4A1 LEU 307 HG -0.04 -0.09 -0.01 -0.04 1.64 1.46 3kl4A1 LEU 307 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 3kl4A1 LEU 307 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.84 3kl4A1 LEU 327 HA -0.02 -0.03 0.18 -0.75 4.35 3.72 3kl4A1 LEU 327 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 3kl4A1 LEU 327 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 3kl4A1 LEU 327 HG -0.01 0.01 0.02 -0.04 1.64 1.61 3kl4A1 LEU 327 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.96 3kl4A1 LEU 327 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 3kl4A1 THR 328 H -0.05 0.20 0.17 -0.55 8.28 8.04 3kl4A1 THR 328 HA -0.02 0.27 1.23 -0.75 4.39 5.11 3kl4A1 THR 328 HB -0.04 -0.03 0.16 -0.04 4.32 4.37 3kl4A1 THR 328 HG23 -0.00 0.00 -0.14 -0.04 1.22 1.04 3kl4A1 LEU 329 H -0.18 0.21 0.21 -0.55 8.37 8.07 3kl4A1 LEU 329 HA -0.31 -0.02 0.32 -0.75 4.35 3.58 3kl4A1 LEU 329 HB2 -0.52 -0.07 0.24 -0.04 1.64 1.25 3kl4A1 LEU 329 HB3 -0.25 0.61 0.21 -0.04 1.64 2.16 3kl4A1 LEU 329 HG -1.62 -0.10 0.11 -0.04 1.64 0.00 3kl4A1 LEU 329 HD13 -0.43 -0.01 0.05 -0.04 0.93 0.49 3kl4A1 LEU 329 HD23 -0.10 -0.03 0.12 -0.04 0.89 0.85 3kl4A1 ARG 330 H -0.05 0.01 -0.88 -0.55 8.46 6.99 3kl4A1 ARG 330 HA 0.01 0.11 0.41 -0.75 4.34 4.11 3kl4A1 ARG 330 HB2 -0.01 0.01 -0.03 -0.04 1.90 1.83 3kl4A1 ARG 330 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 3kl4A1 ARG 330 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 3kl4A1 ARG 330 HG3 0.01 0.01 -0.05 -0.04 1.67 1.60 3kl4A1 ARG 330 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 3kl4A1 ARG 330 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 3kl4A1 ASP 331 H 0.02 0.23 0.14 -0.55 8.40 8.23 3kl4A1 ASP 331 HA 0.05 0.01 1.51 -0.75 4.63 5.44 3kl4A1 ASP 331 HB2 0.02 0.09 0.24 -0.04 2.71 3.02 3kl4A1 ASP 331 HB3 0.03 0.01 -0.01 -0.04 2.70 2.69 3kl4A1 VAL 332 H 0.05 0.40 -0.58 -0.55 8.24 7.57 3kl4A1 VAL 332 HA 0.15 -0.02 0.27 -0.75 4.13 3.77 3kl4A1 VAL 332 HB 0.07 0.45 0.08 -0.04 2.12 2.69 3kl4A1 VAL 332 HG13 0.45 -0.02 -0.16 -0.04 0.97 1.20 3kl4A1 VAL 332 HG23 0.16 0.05 -0.17 -0.04 0.95 0.95 3kl4A1 TYR 333 H 0.21 0.45 -0.11 -0.55 8.29 8.30 3kl4A1 TYR 333 HA 0.11 -0.03 0.34 -0.75 4.56 4.22 3kl4A1 TYR 333 HB2 0.06 0.05 0.13 -0.04 3.06 3.26 3kl4A1 TYR 333 HB3 0.04 0.01 0.14 -0.04 2.98 3.13 3kl4A1 TYR 333 HD2 0.06 -0.01 -0.18 -0.04 7.15 6.98 3kl4A1 TYR 333 HE2 0.05 0.04 -0.08 -0.04 6.85 6.81 3kl4A1 ALA 334 H 0.23 0.29 -0.06 -0.55 8.40 8.31 3kl4A1 ALA 334 HA 0.15 0.01 0.36 -0.75 4.34 4.10 3kl4A1 ALA 334 HB3 0.08 0.00 0.07 -0.04 1.41 1.52 3kl4A1 GLN 335 H 0.05 0.75 -0.23 -0.55 8.47 8.50 3kl4A1 GLN 335 HA 0.01 -0.01 0.43 -0.75 4.36 4.03 3kl4A1 GLN 335 HB2 0.04 -0.03 0.11 -0.04 2.15 2.22 3kl4A1 GLN 335 HB3 0.05 0.09 0.21 -0.04 2.02 2.34 3kl4A1 GLN 335 HG2 0.02 -0.03 -0.25 -0.04 2.40 2.11 3kl4A1 GLN 335 HG3 0.01 -0.03 -0.03 -0.04 2.39 2.30 3kl4A1 GLN 335 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 3kl4A1 GLN 335 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.59 3kl4A1 ILE 336 H 0.02 0.71 0.18 -0.55 8.25 8.61 3kl4A1 ILE 336 HA -0.03 -0.05 0.35 -0.75 4.18 3.70 3kl4A1 ILE 336 HB 0.06 0.05 0.14 -0.04 1.89 2.10 3kl4A1 ILE 336 HG12 -0.05 -0.01 0.05 -0.04 1.49 1.45 3kl4A1 ILE 336 HG13 0.03 -0.09 -0.04 -0.04 1.21 1.06 3kl4A1 ILE 336 HG23 -0.11 0.03 -0.08 -0.04 0.93 0.72 3kl4A1 ILE 336 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.71 3kl4A1 ILE 337 H -0.17 0.83 -0.36 -0.55 8.25 8.00 3kl4A1 ILE 337 HA -0.19 -0.08 0.41 -0.75 4.18 3.56 3kl4A1 ILE 337 HB -0.45 0.23 0.01 -0.04 1.89 1.64 3kl4A1 ILE 337 HG12 -0.43 -0.08 0.00 -0.04 1.49 0.95 3kl4A1 ILE 337 HG13 0.02 -0.02 -0.04 -0.04 1.21 1.14 3kl4A1 ILE 337 HG23 -0.00 0.17 0.09 -0.04 0.93 1.15 3kl4A1 ILE 337 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 3kl4A1 ALA 338 H -0.04 0.57 0.09 -0.55 8.40 8.47 3kl4A1 ALA 338 HA -0.02 0.05 0.36 -0.75 4.34 3.97 3kl4A1 ALA 338 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 3kl4A1 LEU 339 H -0.04 0.30 -0.55 -0.55 8.37 7.53 3kl4A1 LEU 339 HA -0.03 0.01 0.49 -0.75 4.35 4.06 3kl4A1 LEU 339 HB2 -0.04 0.13 0.14 -0.04 1.64 1.83 3kl4A1 LEU 339 HB3 -0.04 -0.07 -0.05 -0.04 1.64 1.44 3kl4A1 LEU 339 HG -0.03 0.09 -0.09 -0.04 1.64 1.57 3kl4A1 LEU 339 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 3kl4A1 LEU 339 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 3kl4A1 ARG 340 H -0.05 0.54 0.11 -0.55 8.46 8.51 3kl4A1 ARG 340 HA -0.03 -0.03 0.38 -0.75 4.34 3.90 3kl4A1 ARG 340 HB2 -0.05 0.12 0.19 -0.04 1.90 2.12 3kl4A1 ARG 340 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 3kl4A1 ARG 340 HG2 -0.04 0.00 0.02 -0.04 1.67 1.62 3kl4A1 ARG 340 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 3kl4A1 ARG 340 HD2 -0.01 -0.14 -0.02 -0.04 3.22 3.01 3kl4A1 ARG 340 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 3kl4A1 LYS 341 H -0.03 0.39 -0.35 -0.55 8.42 7.88 3kl4A1 LYS 341 HA -0.01 -0.06 0.31 -0.75 4.32 3.81 3kl4A1 LYS 341 HB2 -0.02 0.20 0.11 -0.04 1.87 2.12 3kl4A1 LYS 341 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 3kl4A1 LYS 341 HG2 -0.01 -0.08 -0.01 -0.04 1.46 1.32 3kl4A1 LYS 341 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.40 3kl4A1 LYS 341 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3kl4A1 LYS 341 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 3kl4A1 LYS 341 HE2 0.01 0.09 0.02 -0.04 2.99 3.06 3kl4A1 LYS 341 HE3 0.01 -0.05 0.04 -0.04 2.99 2.96 3kl4A1 MET 342 H -0.02 0.37 -0.05 -0.55 8.47 8.22 3kl4A1 MET 342 HA -0.02 -0.03 0.31 -0.75 4.52 4.02 3kl4A1 MET 342 HB2 -0.02 0.26 -0.57 -0.04 2.15 1.79 3kl4A1 MET 342 HB3 -0.01 -0.55 0.25 -0.04 2.03 1.68 3kl4A1 MET 342 HG2 -0.02 0.30 0.05 -0.04 2.63 2.92 3kl4A1 MET 342 HG3 -0.02 -0.11 0.00 -0.04 2.56 2.40 3kl4A1 MET 342 HE3 -0.01 -0.02 0.04 -0.04 2.10 2.07 3kl4A1 GLY 343 H -0.01 0.09 0.08 -0.55 8.43 8.04 3kl4A1 GLY 343 HA2 -0.01 0.07 0.34 -0.51 4.01 3.91 3kl4A1 GLY 343 HA3 -0.01 0.10 0.55 -0.51 4.01 4.15 3kl4A1 PRO 344 HA -0.01 0.05 0.61 -0.51 4.44 4.59 3kl4A1 PRO 344 HB2 -0.00 -0.01 0.22 -0.04 2.28 2.45 3kl4A1 PRO 344 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 3kl4A1 PRO 344 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 3kl4A1 PRO 344 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 3kl4A1 PRO 344 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 3kl4A1 PRO 344 HD3 -0.01 0.21 0.16 -0.04 3.65 3.98 3kl4A1 LEU 345 H -0.00 0.44 0.37 -0.55 8.37 8.63 3kl4A1 LEU 345 HA -0.00 0.06 0.46 -0.75 4.35 4.12 3kl4A1 LEU 345 HB2 -0.00 -0.22 0.13 -0.04 1.64 1.51 3kl4A1 LEU 345 HB3 -0.00 0.23 -0.01 -0.04 1.64 1.82 3kl4A1 LEU 345 HG -0.00 -0.03 -0.19 -0.04 1.64 1.38 3kl4A1 LEU 345 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 3kl4A1 LEU 345 HD23 -0.00 0.03 -0.58 -0.04 0.89 0.30 3kl4A1 SER 346 H -0.00 0.18 0.17 -0.55 8.46 8.26 3kl4A1 SER 346 HA -0.00 0.25 0.94 -0.75 4.49 4.92 3kl4A1 SER 346 HB2 -0.00 0.03 0.07 -0.04 3.95 4.01 3kl4A1 SER 346 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 3kl4A1 LYS 347 H 0.00 0.12 -0.04 -0.55 8.42 7.94 3kl4A1 LYS 347 HA 0.00 0.13 0.44 -0.75 4.32 4.14 3kl4A1 LYS 347 HB2 0.00 0.09 -0.02 -0.04 1.87 1.90 3kl4A1 LYS 347 HB3 0.01 0.01 0.10 -0.04 1.79 1.86 3kl4A1 LYS 347 HG2 0.00 -0.11 0.06 -0.04 1.46 1.37 3kl4A1 LYS 347 HG3 0.00 0.09 0.02 -0.04 1.46 1.53 3kl4A1 LYS 347 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3kl4A1 LYS 347 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 3kl4A1 LYS 347 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3kl4A1 LYS 347 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3kl4A1 VAL 348 H 0.01 0.11 -0.57 -0.55 8.24 7.24 3kl4A1 VAL 348 HA 0.02 0.13 0.39 -0.75 4.13 3.92 3kl4A1 VAL 348 HB 0.01 0.06 -0.01 -0.04 2.12 2.14 3kl4A1 VAL 348 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 3kl4A1 VAL 348 HG23 0.00 -0.00 -0.02 -0.04 0.95 0.89 3kl4A1 LEU 349 H 0.01 0.24 -0.15 -0.55 8.37 7.93 3kl4A1 LEU 349 HA 0.03 0.07 0.53 -0.75 4.35 4.23 3kl4A1 LEU 349 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 3kl4A1 LEU 349 HB3 -0.00 0.13 0.14 -0.04 1.64 1.86 3kl4A1 LEU 349 HG 0.00 -0.05 0.04 -0.04 1.64 1.60 3kl4A1 LEU 349 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 3kl4A1 LEU 349 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3kl4A1 GLN 350 H 0.02 0.19 -0.82 -0.55 8.47 7.32 3kl4A1 GLN 350 HA -0.01 0.07 0.42 -0.75 4.36 4.10 3kl4A1 GLN 350 HB2 0.01 -0.11 0.18 -0.04 2.15 2.19 3kl4A1 GLN 350 HB3 0.02 0.02 0.02 -0.04 2.02 2.03 3kl4A1 GLN 350 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 3kl4A1 GLN 350 HG3 -0.01 0.03 0.08 -0.04 2.39 2.45 3kl4A1 GLN 350 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 3kl4A1 GLN 350 HE22 -0.01 0.05 0.00 -0.04 7.69 7.69 3kl4A1 HIS 351 H 0.11 0.23 -0.35 -0.55 8.41 7.85 3kl4A1 HIS 351 HA -0.02 0.04 0.48 -0.75 4.63 4.37 3kl4A1 HIS 351 HB2 -0.02 -0.07 0.08 -0.04 3.26 3.22 3kl4A1 HIS 351 HB3 -0.01 0.21 0.17 -0.04 3.20 3.52 3kl4A1 HIS 351 HD2 -0.01 -0.02 -0.12 -0.04 6.97 6.77 3kl4A1 HIS 351 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3kl4A1 ILE 352 H 0.01 0.03 -0.14 -0.55 8.25 7.60 3kl4A1 ILE 352 HA -0.24 0.10 0.51 -0.75 4.18 3.80 3kl4A1 ILE 352 HB -0.01 0.01 0.12 -0.04 1.89 1.98 3kl4A1 ILE 352 HG12 0.10 0.03 -0.01 -0.04 1.49 1.56 3kl4A1 ILE 352 HG13 0.14 -0.00 0.07 -0.04 1.21 1.38 3kl4A1 ILE 352 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 3kl4A1 ILE 352 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 3kl4A1 PRO 353 HA -0.06 0.11 0.42 -0.51 4.44 4.40 3kl4A1 PRO 353 HB2 -0.05 -0.04 0.22 -0.04 2.28 2.38 3kl4A1 PRO 353 HB3 -0.05 -0.01 0.13 -0.04 2.02 2.05 3kl4A1 PRO 353 HG2 -0.08 -0.01 0.10 -0.04 2.03 2.00 3kl4A1 PRO 353 HG3 -0.10 0.10 0.05 -0.04 2.03 2.03 3kl4A1 PRO 353 HD2 -0.09 0.03 0.17 -0.04 3.68 3.74 3kl4A1 PRO 353 HD3 -0.22 0.27 0.29 -0.04 3.65 3.94 3kl4A1 GLY 354 H -0.04 0.96 0.23 -0.55 8.43 9.04 3kl4A1 GLY 354 HA2 -0.02 0.05 0.66 -0.51 4.01 4.19 3kl4A1 GLY 354 HA3 -0.02 -0.03 0.18 -0.51 4.01 3.62 3kl4A1 LEU 355 H -0.02 0.14 0.10 -0.55 8.37 8.05 3kl4A1 LEU 355 HA -0.01 0.13 0.83 -0.75 4.35 4.54 3kl4A1 LEU 355 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.70 3kl4A1 LEU 355 HB3 -0.01 0.07 0.03 -0.04 1.64 1.69 3kl4A1 LEU 355 HG -0.02 -0.02 -0.07 -0.04 1.64 1.50 3kl4A1 LEU 355 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 3kl4A1 LEU 355 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 3kl4A1 GLY 356 H -0.01 0.13 0.12 -0.55 8.43 8.12 3kl4A1 GLY 356 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 3kl4A1 GLY 356 HA3 -0.01 0.01 0.28 -0.51 4.01 3.78 3kl4A1 ILE 357 H -0.01 0.02 0.18 -0.55 8.25 7.89 3kl4A1 ILE 357 HA -0.01 0.25 0.98 -0.75 4.18 4.64 3kl4A1 ILE 357 HB -0.01 -0.08 0.14 -0.04 1.89 1.90 3kl4A1 ILE 357 HG12 -0.01 0.12 -0.17 -0.04 1.49 1.40 3kl4A1 ILE 357 HG13 -0.01 -0.04 -0.08 -0.04 1.21 1.04 3kl4A1 ILE 357 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 3kl4A1 ILE 357 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.83 3kl4A1 MET 358 H -0.01 0.13 0.23 -0.55 8.47 8.28 3kl4A1 MET 358 HA -0.01 0.25 0.98 -0.75 4.52 4.99 3kl4A1 MET 358 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.12 3kl4A1 MET 358 HB3 -0.01 0.11 -0.01 -0.04 2.03 2.08 3kl4A1 MET 358 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.56 3kl4A1 MET 358 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 3kl4A1 MET 358 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.02 3kl4A1 LEU 359 H -0.01 0.18 0.19 -0.55 8.37 8.19 3kl4A1 LEU 359 HA -0.01 0.22 0.99 -0.75 4.35 4.80 3kl4A1 LEU 359 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 3kl4A1 LEU 359 HB3 -0.01 0.01 0.01 -0.04 1.64 1.62 3kl4A1 LEU 359 HG -0.01 0.01 -0.14 -0.04 1.64 1.47 3kl4A1 LEU 359 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3kl4A1 LEU 359 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 3kl4A1 PRO 360 HA -0.01 0.09 0.41 -0.51 4.44 4.42 3kl4A1 PRO 360 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.27 3kl4A1 PRO 360 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 3kl4A1 PRO 360 HG2 -0.01 0.07 0.08 -0.04 2.03 2.14 3kl4A1 PRO 360 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 3kl4A1 PRO 360 HD2 -0.01 0.10 0.13 -0.04 3.68 3.86 3kl4A1 PRO 360 HD3 -0.01 0.00 0.25 -0.04 3.65 3.85 3kl4A1 THR 361 H -0.01 -0.04 -1.00 -0.55 8.28 6.68 3kl4A1 THR 361 HA -0.01 0.10 0.41 -0.75 4.39 4.14 3kl4A1 THR 361 HB -0.01 0.00 -0.04 -0.04 4.32 4.23 3kl4A1 THR 361 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 3kl4A1 PRO 362 HA -0.01 0.07 0.50 -0.51 4.44 4.49 3kl4A1 PRO 362 HB2 -0.01 0.02 0.05 -0.04 2.28 2.29 3kl4A1 PRO 362 HB3 -0.01 0.05 0.16 -0.04 2.02 2.18 3kl4A1 PRO 362 HG2 -0.01 0.13 0.11 -0.04 2.03 2.23 3kl4A1 PRO 362 HG3 -0.01 -0.01 0.13 -0.04 2.03 2.10 3kl4A1 PRO 362 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 3kl4A1 PRO 362 HD3 -0.01 0.10 0.16 -0.04 3.65 3.86 3kl4A1 SER 363 H -0.01 0.33 -0.69 -0.55 8.46 7.55 3kl4A1 SER 363 HA -0.01 0.02 0.40 -0.75 4.49 4.14 3kl4A1 SER 363 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 3kl4A1 SER 363 HB3 -0.01 0.02 0.08 -0.04 3.93 3.99 3kl4A1 GLU 364 H -0.01 0.53 -0.36 -0.55 8.60 8.21 3kl4A1 GLU 364 HA -0.01 0.05 0.45 -0.75 4.29 4.02 3kl4A1 GLU 364 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 3kl4A1 GLU 364 HB3 -0.01 0.02 0.13 -0.04 1.99 2.08 3kl4A1 GLU 364 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 3kl4A1 GLU 364 HG3 -0.01 -0.17 0.07 -0.04 2.34 2.19 3kl4A1 ASP 365 H -0.01 0.63 -0.20 -0.55 8.40 8.27 3kl4A1 ASP 365 HA -0.02 0.09 0.56 -0.75 4.63 4.50 3kl4A1 ASP 365 HB2 -0.02 -0.06 0.13 -0.04 2.71 2.72 3kl4A1 ASP 365 HB3 -0.01 0.15 0.19 -0.04 2.70 2.99 3kl4A1 GLN 366 H -0.01 0.24 -0.03 -0.55 8.47 8.12 3kl4A1 GLN 366 HA -0.01 0.10 0.41 -0.75 4.36 4.11 3kl4A1 GLN 366 HB2 -0.01 0.08 0.05 -0.04 2.15 2.23 3kl4A1 GLN 366 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 3kl4A1 GLN 366 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 3kl4A1 GLN 366 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 3kl4A1 GLN 366 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 3kl4A1 GLN 366 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 3kl4A1 LEU 367 H -0.01 0.34 -0.35 -0.55 8.37 7.80 3kl4A1 LEU 367 HA -0.01 0.05 0.42 -0.75 4.35 4.06 3kl4A1 LEU 367 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 3kl4A1 LEU 367 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 3kl4A1 LEU 367 HG -0.01 0.33 0.13 -0.04 1.64 2.05 3kl4A1 LEU 367 HD13 -0.01 -0.05 -0.04 -0.04 0.93 0.79 3kl4A1 LEU 367 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 3kl4A1 LYS 368 H -0.02 0.27 -0.30 -0.55 8.42 7.82 3kl4A1 LYS 368 HA -0.02 -0.00 0.44 -0.75 4.32 3.98 3kl4A1 LYS 368 HB2 -0.02 0.13 0.21 -0.04 1.87 2.15 3kl4A1 LYS 368 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 3kl4A1 LYS 368 HG2 -0.03 -0.07 0.08 -0.04 1.46 1.40 3kl4A1 LYS 368 HG3 -0.03 0.25 0.14 -0.04 1.46 1.78 3kl4A1 LYS 368 HD2 -0.04 0.00 0.03 -0.04 1.69 1.64 3kl4A1 LYS 368 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.54 3kl4A1 LYS 368 HE2 -0.03 0.07 0.05 -0.04 2.99 3.03 3kl4A1 LYS 368 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3kl4A1 ILE 369 H -0.01 0.37 -0.30 -0.55 8.25 7.75 3kl4A1 ILE 369 HA -0.01 0.06 0.37 -0.75 4.18 3.84 3kl4A1 ILE 369 HB -0.01 0.07 0.05 -0.04 1.89 1.96 3kl4A1 ILE 369 HG12 -0.01 0.01 0.01 -0.04 1.49 1.46 3kl4A1 ILE 369 HG13 -0.02 0.11 0.08 -0.04 1.21 1.34 3kl4A1 ILE 369 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.89 3kl4A1 ILE 369 HD13 -0.01 -0.04 -0.03 -0.04 0.88 0.75 3kl4A1 GLY 370 H -0.01 0.10 -1.07 -0.55 8.43 6.91 3kl4A1 GLY 370 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 3kl4A1 GLY 370 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 3kl4A1 GLU 371 H -0.01 0.23 -0.17 -0.55 8.60 8.11 3kl4A1 GLU 371 HA -0.00 -0.10 0.42 -0.75 4.29 3.86 3kl4A1 GLU 371 HB2 -0.00 0.17 0.05 -0.04 2.09 2.27 3kl4A1 GLU 371 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 3kl4A1 GLU 371 HG2 -0.01 0.05 0.07 -0.04 2.34 2.41 3kl4A1 GLU 371 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.31 3kl4A1 GLU 372 H 0.00 0.03 0.21 -0.55 8.60 8.30 3kl4A1 GLU 372 HA 0.00 0.12 0.35 -0.75 4.29 4.01 3kl4A1 GLU 372 HB2 0.00 -0.01 0.18 -0.04 2.09 2.23 3kl4A1 GLU 372 HB3 0.01 -0.10 0.09 -0.04 1.99 1.95 3kl4A1 GLU 372 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3kl4A1 GLU 372 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.23 3kl4A1 LYS 373 H 0.01 -0.01 -0.33 -0.55 8.42 7.54 3kl4A1 LYS 373 HA 0.02 0.09 0.72 -0.75 4.32 4.40 3kl4A1 LYS 373 HB2 0.03 -0.05 -0.10 -0.04 1.87 1.71 3kl4A1 LYS 373 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 3kl4A1 LYS 373 HG2 0.02 0.01 -0.00 -0.04 1.46 1.44 3kl4A1 LYS 373 HG3 0.01 -0.05 0.05 -0.04 1.46 1.44 3kl4A1 LYS 373 HD2 0.03 -0.01 -0.17 -0.04 1.69 1.50 3kl4A1 LYS 373 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3kl4A1 LYS 373 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 3kl4A1 LYS 373 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.91 3kl4A1 ILE 374 H 0.01 0.14 0.14 -0.55 8.25 8.00 3kl4A1 ILE 374 HA -0.01 0.23 0.59 -0.75 4.18 4.24 3kl4A1 ILE 374 HB -0.00 -0.09 0.12 -0.04 1.89 1.88 3kl4A1 ILE 374 HG12 -0.01 0.15 -0.04 -0.04 1.49 1.55 3kl4A1 ILE 374 HG13 -0.00 0.14 -0.01 -0.04 1.21 1.30 3kl4A1 ILE 374 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 3kl4A1 ILE 374 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 3kl4A1 ARG 375 H 0.03 0.19 0.07 -0.55 8.46 8.20 3kl4A1 ARG 375 HA 0.05 0.19 0.69 -0.75 4.34 4.52 3kl4A1 ARG 375 HB2 -0.03 0.17 -0.18 -0.04 1.90 1.82 3kl4A1 ARG 375 HB3 0.05 -0.09 0.06 -0.04 1.80 1.78 3kl4A1 ARG 375 HG2 -0.10 0.06 0.02 -0.04 1.67 1.61 3kl4A1 ARG 375 HG3 0.17 -0.43 0.11 -0.04 1.67 1.47 3kl4A1 ARG 375 HD2 -0.16 0.16 0.06 -0.04 3.22 3.23 3kl4A1 ARG 375 HD3 -0.50 0.01 0.04 -0.04 3.22 2.73 3kl4A1 ARG 376 H 0.21 0.25 0.12 -0.55 8.46 8.49 3kl4A1 ARG 376 HA 0.11 0.22 0.58 -0.75 4.34 4.49 3kl4A1 ARG 376 HB2 0.17 0.01 0.06 -0.04 1.90 2.10 3kl4A1 ARG 376 HB3 0.07 -0.03 0.08 -0.04 1.80 1.87 3kl4A1 ARG 376 HG2 0.07 0.03 -0.09 -0.04 1.67 1.64 3kl4A1 ARG 376 HG3 0.06 -0.02 -0.02 -0.04 1.67 1.65 3kl4A1 ARG 376 HD2 0.03 -0.07 -0.13 -0.04 3.22 3.01 3kl4A1 ARG 376 HD3 0.05 0.05 -0.02 -0.04 3.22 3.26 3kl4A1 TRP 377 H 0.46 0.09 -0.25 -0.55 7.97 7.73 3kl4A1 TRP 377 HA 0.05 0.12 0.50 -0.75 4.62 4.53 3kl4A1 TRP 377 HB2 0.02 0.02 0.05 -0.04 3.23 3.27 3kl4A1 TRP 377 HB3 0.07 0.08 -0.06 -0.04 3.23 3.28 3kl4A1 TRP 377 HD1 -0.02 -0.21 -0.01 -0.04 7.22 6.94 3kl4A1 TRP 377 HE1 -0.09 0.01 -0.00 -0.04 10.20 10.08 3kl4A1 TRP 377 HE3 0.10 0.02 -0.03 -0.04 7.59 7.64 3kl4A1 TRP 377 HZ2 -0.28 -0.00 -0.06 -0.04 7.44 7.05 3kl4A1 TRP 377 HZ3 0.49 0.03 -0.03 -0.04 7.13 7.58 3kl4A1 TRP 377 HH2 -0.62 0.02 -0.03 -0.04 7.19 6.52 3kl4A1 LEU 378 H 0.21 0.18 -0.19 -0.55 8.37 8.02 3kl4A1 LEU 378 HA 0.18 0.13 0.45 -0.75 4.35 4.36 3kl4A1 LEU 378 HB2 0.07 0.07 0.00 -0.04 1.64 1.75 3kl4A1 LEU 378 HB3 0.03 0.08 0.03 -0.04 1.64 1.74 3kl4A1 LEU 378 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 3kl4A1 LEU 378 HD13 0.07 -0.05 -0.02 -0.04 0.93 0.89 3kl4A1 LEU 378 HD23 -0.07 0.05 -0.05 -0.04 0.89 0.77 3kl4A1 ALA 379 H 0.14 -0.02 -0.71 -0.55 8.40 7.27 3kl4A1 ALA 379 HA 0.10 0.15 0.44 -0.75 4.34 4.27 3kl4A1 ALA 379 HB3 0.07 0.09 0.11 -0.04 1.41 1.64 3kl4A1 ALA 380 H 0.08 0.34 -0.07 -0.55 8.40 8.21 3kl4A1 ALA 380 HA 0.03 0.15 0.54 -0.75 4.34 4.31 3kl4A1 ALA 380 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.38 3kl4A1 LEU 381 H 0.16 0.41 -0.18 -0.55 8.37 8.21 3kl4A1 LEU 381 HA 0.14 0.01 0.31 -0.75 4.35 4.05 3kl4A1 LEU 381 HB2 0.31 0.02 0.11 -0.04 1.64 2.05 3kl4A1 LEU 381 HB3 0.43 -0.00 -0.01 -0.04 1.64 2.01 3kl4A1 LEU 381 HG 0.29 -0.06 0.05 -0.04 1.64 1.89 3kl4A1 LEU 381 HD13 0.41 -0.01 -0.17 -0.04 0.93 1.12 3kl4A1 LEU 381 HD23 0.26 -0.01 0.03 -0.04 0.89 1.13 3kl4A1 ASN 382 H 0.15 0.14 -0.78 -0.55 8.53 7.49 3kl4A1 ASN 382 HA 0.04 0.09 0.61 -0.75 4.76 4.74 3kl4A1 ASN 382 HB2 0.10 0.12 0.13 -0.04 2.88 3.19 3kl4A1 ASN 382 HB3 0.07 -0.06 -0.00 -0.04 2.79 2.76 3kl4A1 ASN 382 HD21 0.21 -0.12 -0.04 -0.04 7.03 7.04 3kl4A1 ASN 382 HD22 0.13 -0.08 -0.00 -0.04 7.74 7.75 3kl4A1 SER 383 H 0.06 0.28 -0.14 -0.55 8.46 8.12 3kl4A1 SER 383 HA 0.03 0.04 0.34 -0.75 4.49 4.14 3kl4A1 SER 383 HB2 0.03 0.06 0.00 -0.04 3.95 4.00 3kl4A1 SER 383 HB3 0.03 0.04 0.16 -0.04 3.93 4.11 3kl4A1 MET 384 H 0.03 0.21 -1.18 -0.55 8.47 6.98 3kl4A1 MET 384 HA 0.00 0.03 0.85 -0.75 4.52 4.66 3kl4A1 MET 384 HB2 0.02 0.18 -0.08 -0.04 2.15 2.24 3kl4A1 MET 384 HB3 -0.00 -0.11 -0.17 -0.04 2.03 1.71 3kl4A1 MET 384 HG2 0.01 -0.12 -0.13 -0.04 2.63 2.35 3kl4A1 MET 384 HG3 0.03 0.23 -0.25 -0.04 2.56 2.53 3kl4A1 MET 384 HE3 -0.00 -0.04 -0.14 -0.04 2.10 1.89 3kl4A1 THR 385 H -0.02 0.02 0.11 -0.55 8.28 7.84 3kl4A1 THR 385 HA 0.00 0.17 0.39 -0.75 4.39 4.21 3kl4A1 THR 385 HB -0.09 -0.18 0.16 -0.04 4.32 4.17 3kl4A1 THR 385 HG23 -0.25 -0.17 0.08 -0.04 1.22 0.84 3kl4A1 TYR 386 H 0.05 0.18 0.16 -0.55 8.29 8.13 3kl4A1 TYR 386 HA -0.06 0.26 0.53 -0.75 4.56 4.54 3kl4A1 TYR 386 HB2 -0.05 0.05 0.15 -0.04 3.06 3.17 3kl4A1 TYR 386 HB3 -0.05 0.09 0.12 -0.04 2.98 3.09 3kl4A1 TYR 386 HD2 -0.03 0.02 -0.01 -0.04 7.15 7.09 3kl4A1 TYR 386 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.79 3kl4A1 LYS 387 H -0.30 -0.10 -0.43 -0.55 8.42 7.03 3kl4A1 LYS 387 HA -0.15 0.27 0.82 -0.75 4.32 4.51 3kl4A1 LYS 387 HB2 -0.32 -0.06 0.05 -0.04 1.87 1.51 3kl4A1 LYS 387 HB3 -0.17 0.04 -0.06 -0.04 1.79 1.56 3kl4A1 LYS 387 HG2 -0.83 -0.01 -0.13 -0.04 1.46 0.45 3kl4A1 LYS 387 HG3 -0.29 0.03 -0.02 -0.04 1.46 1.15 3kl4A1 LYS 387 HD2 -0.10 -0.01 0.03 -0.04 1.69 1.57 3kl4A1 LYS 387 HD3 -0.10 0.07 0.08 -0.04 1.68 1.68 3kl4A1 LYS 387 HE2 0.07 0.02 -0.05 -0.04 2.99 2.99 3kl4A1 LYS 387 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.88 3kl4A1 GLU 388 H -0.13 -0.03 -0.09 -0.55 8.60 7.81 3kl4A1 GLU 388 HA -0.06 0.10 0.29 -0.75 4.29 3.87 3kl4A1 GLU 388 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 3kl4A1 GLU 388 HB3 -0.05 -0.00 0.07 -0.04 1.99 1.97 3kl4A1 GLU 388 HG2 -0.02 0.09 -0.04 -0.04 2.34 2.32 3kl4A1 GLU 388 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 3kl4A1 LEU 389 H -0.06 -0.01 -0.96 -0.55 8.37 6.79 3kl4A1 LEU 389 HA -0.07 0.10 0.46 -0.75 4.35 4.09 3kl4A1 LEU 389 HB2 -0.02 -0.01 -0.20 -0.04 1.64 1.38 3kl4A1 LEU 389 HB3 -0.04 -0.01 -0.11 -0.04 1.64 1.43 3kl4A1 LEU 389 HG -0.01 0.29 -0.16 -0.04 1.64 1.72 3kl4A1 LEU 389 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 3kl4A1 LEU 389 HD23 0.01 0.03 0.00 -0.04 0.89 0.89 3kl4A1 GLU 390 H -0.06 0.34 -0.49 -0.55 8.60 7.84 3kl4A1 GLU 390 HA -0.06 0.06 0.62 -0.75 4.29 4.16 3kl4A1 GLU 390 HB2 -0.05 0.15 0.27 -0.04 2.09 2.42 3kl4A1 GLU 390 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.94 3kl4A1 GLU 390 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.21 3kl4A1 GLU 390 HG3 -0.01 0.11 0.09 -0.04 2.34 2.49 3kl4A1 ASN 391 H -0.05 0.27 0.04 -0.55 8.53 8.25 3kl4A1 ASN 391 HA -0.03 0.23 0.88 -0.75 4.76 5.09 3kl4A1 ASN 391 HB2 -0.04 0.00 0.17 -0.04 2.88 2.97 3kl4A1 ASN 391 HB3 -0.03 -0.07 0.11 -0.04 2.79 2.76 3kl4A1 ASN 391 HD21 -0.02 0.04 -0.02 -0.04 7.03 6.99 3kl4A1 ASN 391 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 3kl4A1 PRO 392 HA -0.02 0.08 0.55 -0.51 4.44 4.55 3kl4A1 PRO 392 HB2 0.03 0.00 -0.00 -0.04 2.28 2.27 3kl4A1 PRO 392 HB3 0.02 0.02 0.11 -0.04 2.02 2.12 3kl4A1 PRO 392 HG2 -0.09 0.02 -0.05 -0.04 2.03 1.86 3kl4A1 PRO 392 HG3 -0.06 0.32 -0.24 -0.04 2.03 2.01 3kl4A1 PRO 392 HD2 -0.04 0.05 0.12 -0.04 3.68 3.77 3kl4A1 PRO 392 HD3 -0.06 0.48 -1.14 -0.04 3.65 2.89 3kl4A1 ASN 393 H -0.01 0.17 -0.29 -0.55 8.53 7.86 3kl4A1 ASN 393 HA 0.01 0.12 0.44 -0.75 4.76 4.57 3kl4A1 ASN 393 HB2 0.00 -0.00 0.08 -0.04 2.88 2.91 3kl4A1 ASN 393 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.76 3kl4A1 ASN 393 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 3kl4A1 ASN 393 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 3kl4A1 ILE 394 H -0.01 0.06 -0.86 -0.55 8.25 6.89 3kl4A1 ILE 394 HA -0.01 0.12 0.57 -0.75 4.18 4.11 3kl4A1 ILE 394 HB -0.02 -0.04 0.07 -0.04 1.89 1.86 3kl4A1 ILE 394 HG12 -0.02 0.02 -0.22 -0.04 1.49 1.23 3kl4A1 ILE 394 HG13 -0.02 -0.09 -0.36 -0.04 1.21 0.69 3kl4A1 ILE 394 HG23 -0.02 0.12 0.03 -0.04 0.93 1.02 3kl4A1 ILE 394 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.76 3kl4A1 ILE 395 H -0.00 0.55 -0.13 -0.55 8.25 8.11 3kl4A1 ILE 395 HA -0.01 -0.09 0.47 -0.75 4.18 3.80 3kl4A1 ILE 395 HB 0.01 0.24 0.19 -0.04 1.89 2.29 3kl4A1 ILE 395 HG12 0.01 0.01 0.04 -0.04 1.49 1.51 3kl4A1 ILE 395 HG13 -0.01 -0.08 0.03 -0.04 1.21 1.12 3kl4A1 ILE 395 HG23 -0.00 -0.05 -0.19 -0.04 0.93 0.64 3kl4A1 ILE 395 HD13 -0.01 -0.02 0.17 -0.04 0.88 0.98 3kl4A1 ASP 396 H -0.01 -0.02 0.24 -0.55 8.40 8.07 3kl4A1 ASP 396 HA -0.00 0.32 0.82 -0.75 4.63 5.01 3kl4A1 ASP 396 HB2 -0.01 -0.18 0.14 -0.04 2.71 2.63 3kl4A1 ASP 396 HB3 -0.01 -0.10 0.22 -0.04 2.70 2.77 3kl4A1 LYS 397 H -0.00 0.25 0.17 -0.55 8.42 8.28 3kl4A1 LYS 397 HA -0.01 0.14 0.47 -0.75 4.32 4.17 3kl4A1 LYS 397 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 3kl4A1 LYS 397 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 3kl4A1 LYS 397 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 3kl4A1 LYS 397 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 3kl4A1 LYS 397 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 3kl4A1 LYS 397 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 3kl4A1 LYS 397 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 3kl4A1 LYS 397 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 3kl4A1 SER 398 H -0.01 0.11 -0.07 -0.55 8.46 7.95 3kl4A1 SER 398 HA -0.01 0.15 0.53 -0.75 4.49 4.41 3kl4A1 SER 398 HB2 -0.00 0.09 0.08 -0.04 3.95 4.07 3kl4A1 SER 398 HB3 -0.01 0.01 0.12 -0.04 3.93 4.02 3kl4A1 ARG 399 H -0.01 0.02 -0.17 -0.55 8.46 7.75 3kl4A1 ARG 399 HA -0.01 0.12 0.46 -0.75 4.34 4.16 3kl4A1 ARG 399 HB2 -0.01 -0.17 0.20 -0.04 1.90 1.89 3kl4A1 ARG 399 HB3 -0.01 0.09 0.09 -0.04 1.80 1.93 3kl4A1 ARG 399 HG2 -0.01 0.08 0.06 -0.04 1.67 1.76 3kl4A1 ARG 399 HG3 -0.01 -0.09 0.07 -0.04 1.67 1.60 3kl4A1 ARG 399 HD2 -0.01 -0.03 0.14 -0.04 3.22 3.28 3kl4A1 ARG 399 HD3 -0.01 -0.01 0.13 -0.04 3.22 3.29 3kl4A1 MET 400 H -0.01 0.35 -0.32 -0.55 8.47 7.95 3kl4A1 MET 400 HA -0.01 0.09 0.47 -0.75 4.52 4.32 3kl4A1 MET 400 HB2 -0.01 0.04 0.17 -0.04 2.15 2.31 3kl4A1 MET 400 HB3 -0.01 -0.05 -0.04 -0.04 2.03 1.89 3kl4A1 MET 400 HG2 -0.01 -0.02 -0.05 -0.04 2.63 2.50 3kl4A1 MET 400 HG3 -0.01 0.05 -0.11 -0.04 2.56 2.45 3kl4A1 MET 400 HE3 -0.00 0.00 -0.23 -0.04 2.10 1.83 3kl4A1 ARG 401 H -0.01 0.38 -0.21 -0.55 8.46 8.07 3kl4A1 ARG 401 HA -0.01 0.04 0.70 -0.75 4.34 4.32 3kl4A1 ARG 401 HB2 -0.01 0.03 0.14 -0.04 1.90 2.02 3kl4A1 ARG 401 HB3 -0.01 0.09 0.12 -0.04 1.80 1.97 3kl4A1 ARG 401 HG2 -0.00 0.00 0.05 -0.04 1.67 1.67 3kl4A1 ARG 401 HG3 -0.01 -0.08 0.11 -0.04 1.67 1.65 3kl4A1 ARG 401 HD2 -0.00 0.03 0.01 -0.04 3.22 3.22 3kl4A1 ARG 401 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 3kl4A1 ARG 402 H -0.01 0.32 -0.22 -0.55 8.46 8.00 3kl4A1 ARG 402 HA -0.00 0.06 0.45 -0.75 4.34 4.09 3kl4A1 ARG 402 HB2 -0.00 0.01 0.13 -0.04 1.90 1.99 3kl4A1 ARG 402 HB3 -0.01 0.07 0.26 -0.04 1.80 2.09 3kl4A1 ARG 402 HG2 -0.00 0.04 -0.27 -0.04 1.67 1.40 3kl4A1 ARG 402 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.61 3kl4A1 ARG 402 HD2 -0.01 -0.06 0.11 -0.04 3.22 3.22 3kl4A1 ARG 402 HD3 -0.01 0.07 -0.00 -0.04 3.22 3.24 3kl4A1 ILE 403 H -0.01 0.52 -0.03 -0.55 8.25 8.19 3kl4A1 ILE 403 HA 0.00 0.18 0.38 -0.75 4.18 3.99 3kl4A1 ILE 403 HB -0.00 0.01 -0.06 -0.04 1.89 1.79 3kl4A1 ILE 403 HG12 -0.01 0.11 0.29 -0.04 1.49 1.84 3kl4A1 ILE 403 HG13 -0.01 0.02 -0.10 -0.04 1.21 1.08 3kl4A1 ILE 403 HG23 -0.00 0.05 0.03 -0.04 0.93 0.96 3kl4A1 ILE 403 HD13 -0.01 -0.05 -0.09 -0.04 0.88 0.69 3kl4A1 ALA 404 H -0.01 0.10 -0.79 -0.55 8.40 7.15 3kl4A1 ALA 404 HA -0.02 0.01 0.34 -0.75 4.34 3.92 3kl4A1 ALA 404 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.23 3kl4A1 GLU 405 H -0.00 0.73 0.00 -0.55 8.60 8.78 3kl4A1 GLU 405 HA 0.00 0.07 0.39 -0.75 4.29 4.00 3kl4A1 GLU 405 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 3kl4A1 GLU 405 HB3 -0.00 -0.05 0.16 -0.04 1.99 2.05 3kl4A1 GLU 405 HG2 -0.00 0.19 0.33 -0.04 2.34 2.83 3kl4A1 GLU 405 HG3 0.00 0.06 -0.08 -0.04 2.34 2.29 3kl4A1 GLY 406 H 0.00 0.52 -0.28 -0.55 8.43 8.12 3kl4A1 GLY 406 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 3kl4A1 GLY 406 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 3kl4A1 SER 407 H 0.01 0.24 -0.49 -0.55 8.46 7.67 3kl4A1 SER 407 HA 0.02 0.18 0.65 -0.75 4.49 4.60 3kl4A1 SER 407 HB2 0.03 -0.16 -0.16 -0.04 3.95 3.61 3kl4A1 SER 407 HB3 0.02 0.08 -0.04 -0.04 3.93 3.95 3kl4A1 GLY 408 H 0.01 0.40 -0.19 -0.55 8.43 8.10 3kl4A1 GLY 408 HA2 0.01 0.03 0.33 -0.51 4.01 3.86 3kl4A1 GLY 408 HA3 0.02 0.11 0.75 -0.51 4.01 4.38 3kl4A1 LEU 409 H 0.01 0.08 -0.29 -0.55 8.37 7.62 3kl4A1 LEU 409 HA 0.00 0.09 0.44 -0.75 4.35 4.13 3kl4A1 LEU 409 HB2 -0.02 0.07 0.00 -0.04 1.64 1.65 3kl4A1 LEU 409 HB3 -0.02 -0.25 0.15 -0.04 1.64 1.48 3kl4A1 LEU 409 HG 0.02 -0.02 -0.02 -0.04 1.64 1.58 3kl4A1 LEU 409 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 3kl4A1 LEU 409 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 3kl4A1 GLU 410 H -0.02 0.04 0.20 -0.55 8.60 8.28 3kl4A1 GLU 410 HA -0.01 0.30 0.83 -0.75 4.29 4.66 3kl4A1 GLU 410 HB2 -0.01 -0.11 0.15 -0.04 2.09 2.07 3kl4A1 GLU 410 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.02 3kl4A1 GLU 410 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.37 3kl4A1 GLU 410 HG3 -0.00 0.10 -0.24 -0.04 2.34 2.15 3kl4A1 VAL 411 H -0.01 0.26 0.15 -0.55 8.24 8.09 3kl4A1 VAL 411 HA -0.02 0.17 0.30 -0.75 4.13 3.83 3kl4A1 VAL 411 HB -0.01 0.01 0.04 -0.04 2.12 2.11 3kl4A1 VAL 411 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.90 3kl4A1 VAL 411 HG23 -0.01 0.03 0.07 -0.04 0.95 0.99 3kl4A1 GLU 412 H -0.02 -0.01 -0.63 -0.55 8.60 7.40 3kl4A1 GLU 412 HA -0.03 0.13 0.54 -0.75 4.29 4.18 3kl4A1 GLU 412 HB2 -0.01 -0.00 0.03 -0.04 2.09 2.06 3kl4A1 GLU 412 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 3kl4A1 GLU 412 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.29 3kl4A1 GLU 412 HG3 -0.01 -0.11 0.00 -0.04 2.34 2.18 3kl4A1 GLU 413 H -0.03 0.11 0.04 -0.55 8.60 8.17 3kl4A1 GLU 413 HA -0.05 0.10 0.45 -0.75 4.29 4.04 3kl4A1 GLU 413 HB2 -0.04 -0.13 0.22 -0.04 2.09 2.11 3kl4A1 GLU 413 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 3kl4A1 GLU 413 HG2 0.02 0.06 0.06 -0.04 2.34 2.44 3kl4A1 GLU 413 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 3kl4A1 VAL 414 H -0.08 0.35 -0.37 -0.55 8.24 7.60 3kl4A1 VAL 414 HA -0.21 0.10 0.48 -0.75 4.13 3.75 3kl4A1 VAL 414 HB -0.06 0.07 -0.00 -0.04 2.12 2.09 3kl4A1 VAL 414 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.75 3kl4A1 VAL 414 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 3kl4A1 ARG 415 H -0.06 0.43 -0.06 -0.55 8.46 8.22 3kl4A1 ARG 415 HA -0.04 0.03 0.41 -0.75 4.34 3.98 3kl4A1 ARG 415 HB2 -0.03 0.03 0.21 -0.04 1.90 2.07 3kl4A1 ARG 415 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 3kl4A1 ARG 415 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 3kl4A1 ARG 415 HG3 -0.03 0.17 0.12 -0.04 1.67 1.89 3kl4A1 ARG 415 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3kl4A1 ARG 415 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3kl4A1 GLU 416 H -0.08 0.47 -0.20 -0.55 8.60 8.24 3kl4A1 GLU 416 HA -0.03 0.01 0.32 -0.75 4.29 3.84 3kl4A1 GLU 416 HB2 -0.12 0.11 0.08 -0.04 2.09 2.12 3kl4A1 GLU 416 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 3kl4A1 GLU 416 HG2 -0.04 0.48 0.18 -0.04 2.34 2.92 3kl4A1 GLU 416 HG3 -0.01 -0.07 0.02 -0.04 2.34 2.24 3kl4A1 LEU 417 H -0.37 0.31 -0.31 -0.55 8.37 7.46 3kl4A1 LEU 417 HA -1.12 -0.01 0.33 -0.75 4.35 2.80 3kl4A1 LEU 417 HB2 -1.08 0.00 0.14 -0.04 1.64 0.66 3kl4A1 LEU 417 HB3 -0.42 0.20 0.22 -0.04 1.64 1.60 3kl4A1 LEU 417 HG -0.51 -0.01 -0.32 -0.04 1.64 0.76 3kl4A1 LEU 417 HD13 -0.86 -0.01 0.01 -0.04 0.93 0.02 3kl4A1 LEU 417 HD23 -0.08 -0.00 -0.05 -0.04 0.89 0.72 3kl4A1 LEU 418 H -0.16 0.59 -0.05 -0.55 8.37 8.20 3kl4A1 LEU 418 HA 0.14 -0.01 0.41 -0.75 4.35 4.14 3kl4A1 LEU 418 HB2 -0.01 0.08 0.16 -0.04 1.64 1.83 3kl4A1 LEU 418 HB3 0.05 -0.04 0.02 -0.04 1.64 1.63 3kl4A1 LEU 418 HG -0.02 0.09 0.06 -0.04 1.64 1.73 3kl4A1 LEU 418 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3kl4A1 LEU 418 HD23 0.12 -0.00 0.00 -0.04 0.89 0.97 3kl4A1 GLU 419 H -0.01 0.68 -0.10 -0.55 8.60 8.62 3kl4A1 GLU 419 HA 0.06 -0.03 0.38 -0.75 4.29 3.95 3kl4A1 GLU 419 HB2 0.07 0.13 0.10 -0.04 2.09 2.36 3kl4A1 GLU 419 HB3 0.08 -0.07 0.06 -0.04 1.99 2.01 3kl4A1 GLU 419 HG2 0.00 0.48 0.03 -0.04 2.34 2.82 3kl4A1 GLU 419 HG3 0.02 -0.08 -0.06 -0.04 2.34 2.18 3kl4A1 TRP 420 H 0.16 0.54 -0.26 -0.55 7.97 7.86 3kl4A1 TRP 420 HA 0.04 -0.02 0.42 -0.75 4.62 4.30 3kl4A1 TRP 420 HB2 0.14 -0.01 0.08 -0.04 3.23 3.40 3kl4A1 TRP 420 HB3 -0.17 0.28 0.18 -0.04 3.23 3.48 3kl4A1 TRP 420 HD1 0.70 -0.00 -0.07 -0.04 7.22 7.80 3kl4A1 TRP 420 HE1 0.01 0.00 -0.05 -0.04 10.20 10.12 3kl4A1 TRP 420 HE3 0.06 -0.02 0.03 -0.04 7.59 7.63 3kl4A1 TRP 420 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.36 3kl4A1 TRP 420 HZ3 0.03 0.00 -0.04 -0.04 7.13 7.09 3kl4A1 TRP 420 HH2 0.01 0.02 -0.03 -0.04 7.19 7.14 3kl4A1 TYR 421 H -0.07 0.45 -0.04 -0.55 8.29 8.08 3kl4A1 TYR 421 HA -0.18 0.03 0.43 -0.75 4.56 4.08 3kl4A1 TYR 421 HB2 0.01 0.13 0.21 -0.04 3.06 3.37 3kl4A1 TYR 421 HB3 -0.02 -0.07 0.06 -0.04 2.98 2.91 3kl4A1 TYR 421 HD2 0.01 -0.02 0.01 -0.04 7.15 7.11 3kl4A1 TYR 421 HE2 0.12 -0.02 -0.06 -0.04 6.85 6.85 3kl4A1 ASN 422 H 0.11 0.45 -0.10 -0.55 8.53 8.44 3kl4A1 ASN 422 HA 0.02 0.04 0.50 -0.75 4.76 4.56 3kl4A1 ASN 422 HB2 0.05 0.12 0.15 -0.04 2.88 3.16 3kl4A1 ASN 422 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 3kl4A1 ASN 422 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 3kl4A1 ASN 422 HD22 0.06 0.03 -0.03 -0.04 7.74 7.75 3kl4A1 ASN 423 H 0.04 0.64 0.01 -0.55 8.53 8.68 3kl4A1 ASN 423 HA 0.02 -0.01 0.40 -0.75 4.76 4.42 3kl4A1 ASN 423 HB2 0.16 0.11 0.14 -0.04 2.88 3.24 3kl4A1 ASN 423 HB3 0.12 -0.03 0.02 -0.04 2.79 2.86 3kl4A1 ASN 423 HD21 0.14 -0.06 -0.03 -0.04 7.03 7.04 3kl4A1 ASN 423 HD22 0.30 -0.02 -0.04 -0.04 7.74 7.94 3kl4A1 MET 424 H -0.23 0.37 -0.61 -0.55 8.47 7.44 3kl4A1 MET 424 HA -0.25 0.03 0.59 -0.75 4.52 4.14 3kl4A1 MET 424 HB2 -0.33 0.28 0.17 -0.04 2.15 2.23 3kl4A1 MET 424 HB3 -0.28 -0.06 0.03 -0.04 2.03 1.67 3kl4A1 MET 424 HG2 -1.63 0.30 0.06 -0.04 2.63 1.33 3kl4A1 MET 424 HG3 -0.93 -0.06 -0.00 -0.04 2.56 1.52 3kl4A1 MET 424 HE3 -0.18 -0.01 0.04 -0.04 2.10 1.91 3kl4A1 ASN 425 H -0.08 0.19 0.00 -0.55 8.53 8.09 3kl4A1 ASN 425 HA -0.04 0.01 0.45 -0.75 4.76 4.42 3kl4A1 ASN 425 HB2 -0.01 -0.02 0.26 -0.04 2.88 3.07 3kl4A1 ASN 425 HB3 -0.01 0.05 0.25 -0.04 2.79 3.03 3kl4A1 ASN 425 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 3kl4A1 ASN 425 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 3kl4A1 ARG 426 H -0.03 0.80 0.02 -0.55 8.46 8.69 3kl4A1 ARG 426 HA -0.01 0.04 0.41 -0.75 4.34 4.03 3kl4A1 ARG 426 HB2 0.00 -0.05 0.04 -0.04 1.90 1.84 3kl4A1 ARG 426 HB3 -0.00 0.04 0.09 -0.04 1.80 1.89 3kl4A1 ARG 426 HG2 0.00 0.05 -0.38 -0.04 1.67 1.30 3kl4A1 ARG 426 HG3 0.00 -0.03 -0.02 -0.04 1.67 1.59 3kl4A1 ARG 426 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 3kl4A1 ARG 426 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3kl4A1 LEU 427 H -0.05 0.35 -0.27 -0.55 8.37 7.85 3kl4A1 LEU 427 HA -0.01 0.02 0.46 -0.75 4.35 4.07 3kl4A1 LEU 427 HB2 -0.08 -0.02 0.28 -0.04 1.64 1.78 3kl4A1 LEU 427 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 3kl4A1 LEU 427 HG -0.01 0.32 0.20 -0.04 1.64 2.11 3kl4A1 LEU 427 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.78 3kl4A1 LEU 427 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 3kl4A1 LEU 428 H -0.05 0.56 -0.07 -0.55 8.37 8.26 3kl4A1 LEU 428 HA -0.02 0.03 0.35 -0.75 4.35 3.95 3kl4A1 LEU 428 HB2 -0.05 0.15 0.14 -0.04 1.64 1.84 3kl4A1 LEU 428 HB3 -0.03 0.03 -0.07 -0.04 1.64 1.54 3kl4A1 LEU 428 HG -0.03 -0.05 0.03 -0.04 1.64 1.55 3kl4A1 LEU 428 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.84 3kl4A1 LEU 428 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 3kl4A1 LYS 429 H -0.02 0.15 -0.61 -0.55 8.42 7.39 3kl4A1 LYS 429 HA -0.01 0.04 0.52 -0.75 4.32 4.11 3kl4A1 LYS 429 HB2 -0.01 0.21 0.18 -0.04 1.87 2.21 3kl4A1 LYS 429 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.67 3kl4A1 LYS 429 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.40 3kl4A1 LYS 429 HG3 -0.01 0.36 0.12 -0.04 1.46 1.89 3kl4A1 LYS 429 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 3kl4A1 LYS 429 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 3kl4A1 LYS 429 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3kl4A1 LYS 429 HE3 -0.01 0.04 -0.09 -0.04 2.99 2.89 3kl4A1 MET 430 H -0.01 0.27 -0.33 -0.55 8.47 7.85 3kl4A1 MET 430 HA -0.00 -0.01 0.48 -0.75 4.52 4.24 3kl4A1 MET 430 HB2 -0.00 0.11 0.26 -0.04 2.15 2.47 3kl4A1 MET 430 HB3 0.00 -0.11 0.22 -0.04 2.03 2.11 3kl4A1 MET 430 HG2 0.00 -0.10 0.02 -0.04 2.63 2.52 3kl4A1 MET 430 HG3 0.00 -0.07 0.05 -0.04 2.56 2.50 3kl4A1 MET 430 HE3 0.00 -0.05 -0.03 -0.04 2.10 1.98 3kl4A1 VAL 431 H -0.01 0.47 -1.14 -0.55 8.24 7.02 3kl4A1 VAL 431 HA -0.00 -0.03 0.44 -0.75 4.13 3.78 3kl4A1 VAL 431 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 3kl4A1 VAL 431 HG13 -0.00 -0.02 0.04 -0.04 0.97 0.95 3kl4A1 VAL 431 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62