============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 14 0.840 -10.595 12.622 40.511 -99.200 -91.000 PHE 18 1.000 -8.368 4.304 36.770 -99.200 -91.000 HIS 26 0.900 -2.755 3.422 43.831 -99.200 -91.000 HIS 35 0.900 6.462 14.343 38.049 -99.200 -91.000 HIS 58 0.900 -18.419 13.302 42.901 -99.200 -91.000 PHE 63 1.000 -17.459 -1.793 33.031 -99.200 -91.000 TYR 67 0.840 -16.355 -7.081 34.039 -99.200 -91.000 HIS 73 0.900 -15.861 -13.968 22.185 -99.200 -91.000 TYR 75 0.840 -11.962 -3.774 19.351 -99.200 -91.000 PHE 87 1.000 -12.534 1.143 37.186 -99.200 -91.000 TRP 92 1.040 -12.138 -0.153 49.029 -99.200 -91.000 TRP6 92 1.020 -10.068 -0.264 47.883 -99.200 -91.000 PHE 118 1.000 -19.821 15.241 27.132 -99.200 -91.000 PHE 125 1.000 -32.162 15.209 30.188 -99.200 -91.000 PHE 140 1.000 -7.114 8.458 38.581 -99.200 -91.000 TYR 154 0.840 -12.876 21.868 19.975 -99.200 -91.000 PHE 158 1.000 -21.257 20.791 26.999 -99.200 -91.000 HIS 175 0.900 -0.147 13.340 33.123 -99.200 -91.000 TYR 181 0.840 3.158 15.736 21.556 -99.200 -91.000 PHE 183 1.000 -5.509 16.693 28.279 -99.200 -91.000 PHE 186 1.000 -9.644 17.301 19.896 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kl2G1 GLU 37 HA 0.01 -0.04 0.19 -0.75 4.29 3.69 3kl2G1 LEU 38 H 0.01 0.25 0.05 -0.55 8.37 8.13 3kl2G1 LEU 38 HA 0.01 0.14 0.89 -0.75 4.35 4.64 3kl2G1 LEU 38 HB2 0.01 0.09 -0.13 -0.04 1.64 1.56 3kl2G1 LEU 38 HB3 0.01 0.00 -0.20 -0.04 1.64 1.41 3kl2G1 LEU 38 HG 0.01 -0.02 -0.37 -0.04 1.64 1.22 3kl2G1 LEU 38 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.71 3kl2G1 LEU 38 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 3kl2G1 ASP 39 H 0.01 0.19 0.04 -0.55 8.40 8.10 3kl2G1 ASP 39 HA 0.01 0.24 0.82 -0.75 4.63 4.94 3kl2G1 ASP 39 HB2 0.01 0.05 0.01 -0.04 2.71 2.74 3kl2G1 ASP 39 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 3kl2G1 PRO 40 HA 0.00 0.05 0.40 -0.51 4.44 4.38 3kl2G1 PRO 40 HB2 0.00 -0.09 0.07 -0.04 2.28 2.22 3kl2G1 PRO 40 HB3 0.00 0.26 0.02 -0.04 2.02 2.26 3kl2G1 PRO 40 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 3kl2G1 PRO 40 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 3kl2G1 PRO 40 HD2 0.00 0.03 0.30 -0.04 3.68 3.97 3kl2G1 PRO 40 HD3 0.00 0.36 0.01 -0.04 3.65 3.99 3kl2G1 ALA 41 H 0.01 0.03 -0.33 -0.55 8.40 7.56 3kl2G1 ALA 41 HA 0.01 0.17 0.39 -0.75 4.34 4.15 3kl2G1 ALA 41 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 3kl2G1 ARG 42 H 0.01 0.38 -0.33 -0.55 8.46 7.97 3kl2G1 ARG 42 HA 0.03 0.34 0.86 -0.75 4.34 4.81 3kl2G1 ARG 42 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 3kl2G1 ARG 42 HB3 0.03 -0.20 0.29 -0.04 1.80 1.88 3kl2G1 ARG 42 HG2 0.01 0.33 0.12 -0.04 1.67 2.09 3kl2G1 ARG 42 HG3 0.01 -0.06 -0.37 -0.04 1.67 1.20 3kl2G1 ARG 42 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 3kl2G1 ARG 42 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 3kl2G1 THR 43 H 0.01 0.34 -0.02 -0.55 8.28 8.07 3kl2G1 THR 43 HA 0.03 0.28 1.06 -0.75 4.39 5.00 3kl2G1 THR 43 HB 0.01 0.02 -0.03 -0.04 4.32 4.27 3kl2G1 THR 43 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 3kl2G1 ALA 44 H 0.00 0.56 0.40 -0.55 8.40 8.81 3kl2G1 ALA 44 HA -0.02 0.30 0.62 -0.75 4.34 4.48 3kl2G1 ALA 44 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.27 3kl2G1 ILE 45 H -0.05 0.67 0.26 -0.55 8.25 8.58 3kl2G1 ILE 45 HA -0.05 0.15 0.93 -0.75 4.18 4.46 3kl2G1 ILE 45 HB -0.10 -0.08 0.17 -0.04 1.89 1.84 3kl2G1 ILE 45 HG12 -0.04 0.13 -0.13 -0.04 1.49 1.41 3kl2G1 ILE 45 HG13 -0.05 -0.01 -0.11 -0.04 1.21 1.00 3kl2G1 ILE 45 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 3kl2G1 ILE 45 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.67 3kl2G1 VAL 46 H -0.06 0.84 0.30 -0.55 8.24 8.77 3kl2G1 VAL 46 HA -0.10 0.30 1.03 -0.75 4.13 4.61 3kl2G1 VAL 46 HB -0.08 -0.05 0.03 -0.04 2.12 1.99 3kl2G1 VAL 46 HG13 -0.13 -0.03 -0.18 -0.04 0.97 0.59 3kl2G1 VAL 46 HG23 -0.13 0.01 -0.24 -0.04 0.95 0.56 3kl2G1 LEU 47 H -0.09 0.69 0.34 -0.55 8.37 8.77 3kl2G1 LEU 47 HA 0.16 0.13 0.76 -0.75 4.35 4.65 3kl2G1 LEU 47 HB2 -0.13 -0.05 0.20 -0.04 1.64 1.63 3kl2G1 LEU 47 HB3 -0.10 -0.08 -0.04 -0.04 1.64 1.39 3kl2G1 LEU 47 HG -0.29 0.11 -0.17 -0.04 1.64 1.25 3kl2G1 LEU 47 HD13 -0.48 0.01 -0.09 -0.04 0.93 0.32 3kl2G1 LEU 47 HD23 -0.20 0.01 -0.20 -0.04 0.89 0.45 3kl2G1 ILE 48 H 0.21 0.74 0.37 -0.55 8.25 9.02 3kl2G1 ILE 48 HA 0.08 0.19 0.80 -0.75 4.18 4.50 3kl2G1 ILE 48 HB 0.02 -0.06 0.21 -0.04 1.89 2.02 3kl2G1 ILE 48 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.32 3kl2G1 ILE 48 HG13 0.00 0.07 -0.17 -0.04 1.21 1.08 3kl2G1 ILE 48 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 3kl2G1 ILE 48 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 3kl2G1 GLU 49 H 0.14 0.49 0.18 -0.55 8.60 8.86 3kl2G1 GLU 49 HA 0.13 0.02 0.34 -0.75 4.29 4.03 3kl2G1 GLU 49 HB2 0.21 0.15 -0.37 -0.04 2.09 2.03 3kl2G1 GLU 49 HB3 0.39 -0.10 0.22 -0.04 1.99 2.47 3kl2G1 GLU 49 HG2 -0.20 -0.08 0.10 -0.04 2.34 2.12 3kl2G1 GLU 49 HG3 -0.02 0.23 0.13 -0.04 2.34 2.64 3kl2G1 TYR 50 H 0.50 0.17 -0.37 -0.55 8.29 8.04 3kl2G1 TYR 50 HA 0.40 0.09 0.62 -0.75 4.56 4.91 3kl2G1 TYR 50 HB2 0.17 0.06 0.08 -0.04 3.06 3.33 3kl2G1 TYR 50 HB3 0.17 -0.03 0.09 -0.04 2.98 3.17 3kl2G1 TYR 50 HD2 0.15 -0.05 -0.24 -0.04 7.15 6.98 3kl2G1 TYR 50 HE2 -0.00 0.01 -0.22 -0.04 6.85 6.60 3kl2G1 GLN 51 H 0.16 0.62 -0.00 -0.55 8.47 8.71 3kl2G1 GLN 51 HA -0.01 0.24 0.89 -0.75 4.36 4.73 3kl2G1 GLN 51 HB2 0.19 -0.11 0.03 -0.04 2.15 2.21 3kl2G1 GLN 51 HB3 -0.01 0.23 -0.09 -0.04 2.02 2.11 3kl2G1 GLN 51 HG2 0.03 0.18 -0.35 -0.04 2.40 2.21 3kl2G1 GLN 51 HG3 0.11 -0.22 -0.48 -0.04 2.39 1.76 3kl2G1 GLN 51 HE21 0.06 0.61 0.20 -0.04 6.97 7.80 3kl2G1 GLN 51 HE22 0.10 0.26 0.08 -0.04 7.69 8.09 3kl2G1 ASN 52 H -0.35 0.78 0.18 -0.55 8.53 8.60 3kl2G1 ASN 52 HA -0.35 -0.10 0.24 -0.75 4.76 3.80 3kl2G1 ASN 52 HB2 -1.33 0.22 0.10 -0.04 2.88 1.83 3kl2G1 ASN 52 HB3 -2.29 -0.05 -0.08 -0.04 2.79 0.33 3kl2G1 ASN 52 HD21 -0.52 -0.05 -0.09 -0.04 7.03 6.32 3kl2G1 ASN 52 HD22 -1.71 0.36 0.03 -0.04 7.74 6.38 3kl2G1 GLU 53 H -0.36 0.52 -0.18 -0.55 8.60 8.04 3kl2G1 GLU 53 HA -0.30 -0.12 0.51 -0.75 4.29 3.63 3kl2G1 GLU 53 HB2 -0.67 0.23 0.09 -0.04 2.09 1.70 3kl2G1 GLU 53 HB3 -1.13 0.05 -0.02 -0.04 1.99 0.85 3kl2G1 GLU 53 HG2 -1.46 0.02 0.03 -0.04 2.34 0.89 3kl2G1 GLU 53 HG3 -0.63 -0.14 0.10 -0.04 2.34 1.62 3kl2G1 PHE 54 H -0.18 0.42 -0.13 -0.55 8.34 7.89 3kl2G1 PHE 54 HA -0.20 0.08 0.52 -0.75 4.62 4.27 3kl2G1 PHE 54 HB2 -0.74 0.15 0.21 -0.04 3.15 2.72 3kl2G1 PHE 54 HB3 -1.59 -0.04 -0.04 -0.04 3.06 1.34 3kl2G1 PHE 54 HD2 -0.20 0.22 0.04 -0.04 7.28 7.29 3kl2G1 PHE 54 HE2 0.05 0.02 -0.06 -0.04 7.38 7.34 3kl2G1 PHE 54 HZ 0.16 -0.04 -0.09 -0.04 7.32 7.31 3kl2G1 THR 55 H -0.07 0.37 -0.03 -0.55 8.28 8.01 3kl2G1 THR 55 HA 0.20 0.05 -0.29 -0.75 4.39 3.59 3kl2G1 THR 55 HB 0.17 -0.03 -0.04 -0.04 4.32 4.37 3kl2G1 THR 55 HG23 0.21 0.05 -0.13 -0.04 1.22 1.31 3kl2G1 SER 56 H -0.13 0.44 -0.14 -0.55 8.46 8.08 3kl2G1 SER 56 HA -0.24 0.14 0.90 -0.75 4.49 4.54 3kl2G1 SER 56 HB2 0.20 0.05 -0.05 -0.04 3.95 4.12 3kl2G1 SER 56 HB3 0.20 0.04 0.00 -0.04 3.93 4.13 3kl2G1 ASP 57 H -0.19 0.13 0.14 -0.55 8.40 7.94 3kl2G1 ASP 57 HA 0.02 -0.00 0.42 -0.75 4.63 4.31 3kl2G1 ASP 57 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 3kl2G1 ASP 57 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 3kl2G1 GLY 58 H 0.11 0.11 0.17 -0.55 8.43 8.28 3kl2G1 GLY 58 HA2 0.04 0.01 0.35 -0.51 4.01 3.90 3kl2G1 GLY 58 HA3 -0.00 0.14 0.66 -0.51 4.01 4.29 3kl2G1 GLY 59 H 0.24 0.60 -0.25 -0.55 8.43 8.48 3kl2G1 GLY 59 HA2 0.20 -0.07 0.50 -0.51 4.01 4.13 3kl2G1 GLY 59 HA3 0.05 0.28 0.38 -0.51 4.01 4.21 3kl2G1 VAL 60 H -0.08 0.05 0.25 -0.55 8.24 7.91 3kl2G1 VAL 60 HA -0.01 0.13 0.38 -0.75 4.13 3.88 3kl2G1 VAL 60 HB -0.21 -0.16 0.14 -0.04 2.12 1.84 3kl2G1 VAL 60 HG13 -0.09 0.02 -0.14 -0.04 0.97 0.72 3kl2G1 VAL 60 HG23 -0.04 0.06 0.08 -0.04 0.95 1.01 3kl2G1 LEU 61 H -0.16 0.35 -0.14 -0.55 8.37 7.87 3kl2G1 LEU 61 HA 0.00 0.15 0.77 -0.75 4.35 4.52 3kl2G1 LEU 61 HB2 -0.30 0.06 -0.17 -0.04 1.64 1.20 3kl2G1 LEU 61 HB3 0.16 -0.09 0.08 -0.04 1.64 1.75 3kl2G1 LEU 61 HG -0.34 -0.06 -0.17 -0.04 1.64 1.03 3kl2G1 LEU 61 HD13 -0.25 -0.01 -0.12 -0.04 0.93 0.50 3kl2G1 LEU 61 HD23 -0.02 0.05 -0.16 -0.04 0.89 0.72 3kl2G1 HIS 62 H 0.11 0.41 -0.32 -0.55 8.41 8.07 3kl2G1 HIS 62 HA 0.07 0.24 0.51 -0.75 4.63 4.70 3kl2G1 HIS 62 HB2 0.03 0.11 -0.16 -0.04 3.26 3.20 3kl2G1 HIS 62 HB3 0.05 -0.02 0.04 -0.04 3.20 3.23 3kl2G1 HIS 62 HD2 0.06 -0.06 -0.22 -0.04 6.97 6.70 3kl2G1 HIS 62 HE1 0.09 0.02 -0.15 -0.04 7.75 7.67 3kl2G1 GLY 63 H 0.05 0.26 -0.07 -0.55 8.43 8.13 3kl2G1 GLY 63 HA2 -0.10 0.04 0.35 -0.51 4.01 3.79 3kl2G1 GLY 63 HA3 -0.01 0.10 0.30 -0.51 4.01 3.90 3kl2G1 ALA 64 H -0.00 0.14 -0.41 -0.55 8.40 7.58 3kl2G1 ALA 64 HA -0.01 0.09 0.37 -0.75 4.34 4.04 3kl2G1 ALA 64 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 3kl2G1 VAL 65 H -0.05 0.43 -0.35 -0.55 8.24 7.72 3kl2G1 VAL 65 HA 0.00 0.22 0.89 -0.75 4.13 4.49 3kl2G1 VAL 65 HB 0.14 -0.15 0.01 -0.04 2.12 2.08 3kl2G1 VAL 65 HG13 0.05 -0.03 -0.25 -0.04 0.97 0.69 3kl2G1 VAL 65 HG23 0.07 0.04 -0.04 -0.04 0.95 0.98 3kl2G1 ALA 66 H -0.18 0.38 -0.15 -0.55 8.40 7.90 3kl2G1 ALA 66 HA -0.13 0.04 0.34 -0.75 4.34 3.83 3kl2G1 ALA 66 HB3 -0.21 0.04 0.06 -0.04 1.41 1.26 3kl2G1 ASP 67 H -0.05 0.24 -0.10 -0.55 8.40 7.95 3kl2G1 ASP 67 HA 0.00 0.09 0.42 -0.75 4.63 4.39 3kl2G1 ASP 67 HB2 -0.04 -0.00 0.08 -0.04 2.71 2.71 3kl2G1 ASP 67 HB3 -0.02 0.01 0.06 -0.04 2.70 2.70 3kl2G1 VAL 68 H -0.06 0.19 -0.25 -0.55 8.24 7.58 3kl2G1 VAL 68 HA -0.11 0.07 0.52 -0.75 4.13 3.86 3kl2G1 VAL 68 HB -0.13 0.16 0.21 -0.04 2.12 2.33 3kl2G1 VAL 68 HG13 -0.53 -0.01 0.04 -0.04 0.97 0.43 3kl2G1 VAL 68 HG23 -0.15 -0.03 -0.15 -0.04 0.95 0.58 3kl2G1 MET 69 H -0.01 0.63 0.04 -0.55 8.47 8.59 3kl2G1 MET 69 HA -0.00 -0.08 0.53 -0.75 4.52 4.21 3kl2G1 MET 69 HB2 0.08 0.14 0.17 -0.04 2.15 2.50 3kl2G1 MET 69 HB3 0.13 -0.05 -0.02 -0.04 2.03 2.04 3kl2G1 MET 69 HG2 0.18 -0.11 -0.03 -0.04 2.63 2.63 3kl2G1 MET 69 HG3 0.21 0.08 -0.01 -0.04 2.56 2.80 3kl2G1 MET 69 HE3 0.27 -0.04 -0.03 -0.04 2.10 2.26 3kl2G1 GLN 70 H 0.03 0.77 -0.07 -0.55 8.47 8.66 3kl2G1 GLN 70 HA 0.04 -0.01 0.45 -0.75 4.36 4.08 3kl2G1 GLN 70 HB2 0.04 0.02 0.11 -0.04 2.15 2.27 3kl2G1 GLN 70 HB3 0.04 0.06 0.12 -0.04 2.02 2.19 3kl2G1 GLN 70 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 3kl2G1 GLN 70 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 3kl2G1 GLN 70 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 3kl2G1 GLN 70 HE22 0.04 0.05 -0.05 -0.04 7.69 7.70 3kl2G1 HIS 71 H 0.08 0.50 -0.03 -0.55 8.41 8.41 3kl2G1 HIS 71 HA -0.02 0.03 0.34 -0.75 4.63 4.23 3kl2G1 HIS 71 HB2 -0.05 0.04 0.18 -0.04 3.26 3.39 3kl2G1 HIS 71 HB3 -0.09 -0.03 0.17 -0.04 3.20 3.21 3kl2G1 HIS 71 HD2 -0.02 -0.01 0.04 -0.04 6.97 6.93 3kl2G1 HIS 71 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.69 3kl2G1 THR 72 H 0.01 0.50 -0.11 -0.55 8.28 8.13 3kl2G1 THR 72 HA 0.01 0.09 0.53 -0.75 4.39 4.26 3kl2G1 THR 72 HB 0.00 -0.01 0.08 -0.04 4.32 4.35 3kl2G1 THR 72 HG23 -0.10 0.00 0.09 -0.04 1.22 1.17 3kl2G1 GLY 73 H -0.00 0.37 -0.20 -0.55 8.43 8.04 3kl2G1 GLY 73 HA2 0.02 0.01 0.34 -0.51 4.01 3.86 3kl2G1 GLY 73 HA3 -0.00 0.09 0.63 -0.51 4.01 4.22 3kl2G1 MET 74 H 0.01 0.25 0.04 -0.55 8.47 8.22 3kl2G1 MET 74 HA 0.02 0.34 0.13 -0.75 4.52 4.26 3kl2G1 MET 74 HB2 -0.05 -0.06 -0.24 -0.04 2.15 1.76 3kl2G1 MET 74 HB3 -0.05 0.12 -0.14 -0.04 2.03 1.91 3kl2G1 MET 74 HG2 -0.14 -0.01 -0.17 -0.04 2.63 2.28 3kl2G1 MET 74 HG3 0.02 -0.12 0.06 -0.04 2.56 2.48 3kl2G1 MET 74 HE3 -0.86 0.01 -0.33 -0.04 2.10 0.88 3kl2G1 LEU 75 H 0.08 0.11 -0.14 -0.55 8.37 7.88 3kl2G1 LEU 75 HA 0.20 0.07 0.39 -0.75 4.35 4.25 3kl2G1 LEU 75 HB2 0.15 0.00 0.07 -0.04 1.64 1.82 3kl2G1 LEU 75 HB3 0.10 0.01 0.04 -0.04 1.64 1.75 3kl2G1 LEU 75 HG 0.11 0.02 -0.10 -0.04 1.64 1.63 3kl2G1 LEU 75 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.11 3kl2G1 LEU 75 HD23 0.14 0.01 -0.03 -0.04 0.89 0.96 3kl2G1 ALA 76 H 0.05 0.13 -0.11 -0.55 8.40 7.93 3kl2G1 ALA 76 HA 0.03 0.05 0.39 -0.75 4.34 4.06 3kl2G1 ALA 76 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 3kl2G1 ASN 77 H 0.03 0.52 -0.18 -0.55 8.53 8.36 3kl2G1 ASN 77 HA 0.01 0.01 0.47 -0.75 4.76 4.49 3kl2G1 ASN 77 HB2 0.03 0.10 0.09 -0.04 2.88 3.06 3kl2G1 ASN 77 HB3 0.02 -0.17 -0.06 -0.04 2.79 2.54 3kl2G1 ASN 77 HD21 0.01 0.06 0.12 -0.04 7.03 7.18 3kl2G1 ASN 77 HD22 0.02 0.29 -0.01 -0.04 7.74 7.99 3kl2G1 THR 78 H 0.05 0.72 -0.04 -0.55 8.28 8.46 3kl2G1 THR 78 HA -0.01 -0.01 0.42 -0.75 4.39 4.04 3kl2G1 THR 78 HB -0.04 0.07 0.11 -0.04 4.32 4.41 3kl2G1 THR 78 HG23 -0.38 -0.02 -0.07 -0.04 1.22 0.72 3kl2G1 VAL 79 H -0.00 0.48 -0.11 -0.55 8.24 8.06 3kl2G1 VAL 79 HA -0.04 0.05 0.43 -0.75 4.13 3.82 3kl2G1 VAL 79 HB 0.01 0.04 0.15 -0.04 2.12 2.28 3kl2G1 VAL 79 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 3kl2G1 VAL 79 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 3kl2G1 ALA 80 H -0.00 0.51 -0.15 -0.55 8.40 8.21 3kl2G1 ALA 80 HA -0.00 0.02 0.47 -0.75 4.34 4.07 3kl2G1 ALA 80 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3kl2G1 VAL 81 H -0.01 0.44 -0.23 -0.55 8.24 7.88 3kl2G1 VAL 81 HA -0.01 0.02 0.53 -0.75 4.13 3.91 3kl2G1 VAL 81 HB -0.03 0.11 0.16 -0.04 2.12 2.32 3kl2G1 VAL 81 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 3kl2G1 VAL 81 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 3kl2G1 VAL 82 H -0.05 0.56 -0.06 -0.55 8.24 8.15 3kl2G1 VAL 82 HA -0.05 0.04 0.38 -0.75 4.13 3.75 3kl2G1 VAL 82 HB -0.05 0.08 0.16 -0.04 2.12 2.27 3kl2G1 VAL 82 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.79 3kl2G1 VAL 82 HG23 -0.13 0.06 -0.01 -0.04 0.95 0.83 3kl2G1 ASP 83 H -0.02 0.56 -0.07 -0.55 8.40 8.32 3kl2G1 ASP 83 HA -0.01 0.02 0.40 -0.75 4.63 4.29 3kl2G1 ASP 83 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 3kl2G1 ASP 83 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.61 3kl2G1 ALA 84 H -0.01 0.43 -0.17 -0.55 8.40 8.10 3kl2G1 ALA 84 HA -0.00 0.00 0.36 -0.75 4.34 3.94 3kl2G1 ALA 84 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 3kl2G1 ALA 85 H -0.02 0.42 -0.35 -0.55 8.40 7.91 3kl2G1 ALA 85 HA -0.01 0.02 0.37 -0.75 4.34 3.96 3kl2G1 ALA 85 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.34 3kl2G1 ARG 86 H -0.01 0.68 0.06 -0.55 8.46 8.63 3kl2G1 ARG 86 HA -0.01 0.08 0.44 -0.75 4.34 4.10 3kl2G1 ARG 86 HB2 -0.01 0.03 0.17 -0.04 1.90 2.05 3kl2G1 ARG 86 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.72 3kl2G1 ARG 86 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 3kl2G1 ARG 86 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 3kl2G1 ARG 86 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 3kl2G1 ARG 86 HD3 0.00 0.05 0.02 -0.04 3.22 3.25 3kl2G1 GLN 87 H -0.01 0.49 -0.16 -0.55 8.47 8.25 3kl2G1 GLN 87 HA -0.00 -0.01 0.39 -0.75 4.36 3.98 3kl2G1 GLN 87 HB2 -0.00 0.16 0.13 -0.04 2.15 2.40 3kl2G1 GLN 87 HB3 -0.00 0.02 -0.06 -0.04 2.02 1.94 3kl2G1 GLN 87 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 3kl2G1 GLN 87 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.31 3kl2G1 GLN 87 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 3kl2G1 GLN 87 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3kl2G1 ALA 88 H -0.00 0.51 -0.08 -0.55 8.40 8.28 3kl2G1 ALA 88 HA -0.00 0.07 0.66 -0.75 4.34 4.31 3kl2G1 ALA 88 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 3kl2G1 GLY 89 H -0.00 0.29 -0.68 -0.55 8.43 7.48 3kl2G1 GLY 89 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 3kl2G1 GLY 89 HA3 -0.00 -0.01 0.45 -0.51 4.01 3.93 3kl2G1 VAL 90 H -0.01 0.57 -0.04 -0.55 8.24 8.21 3kl2G1 VAL 90 HA -0.00 0.31 0.77 -0.75 4.13 4.45 3kl2G1 VAL 90 HB -0.01 -0.08 0.05 -0.04 2.12 2.03 3kl2G1 VAL 90 HG13 -0.02 0.03 -0.33 -0.04 0.97 0.61 3kl2G1 VAL 90 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 3kl2G1 PRO 91 HA -0.01 0.02 0.44 -0.51 4.44 4.38 3kl2G1 PRO 91 HB2 -0.02 -0.10 -0.06 -0.04 2.28 2.06 3kl2G1 PRO 91 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 3kl2G1 PRO 91 HG2 -0.01 0.05 0.25 -0.04 2.03 2.28 3kl2G1 PRO 91 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 3kl2G1 PRO 91 HD2 -0.00 0.31 0.39 -0.04 3.68 4.34 3kl2G1 PRO 91 HD3 -0.00 0.22 0.21 -0.04 3.65 4.03 3kl2G1 ILE 92 H -0.02 0.16 0.18 -0.55 8.25 8.02 3kl2G1 ILE 92 HA -0.10 0.13 0.96 -0.75 4.18 4.41 3kl2G1 ILE 92 HB -0.04 -0.07 0.18 -0.04 1.89 1.92 3kl2G1 ILE 92 HG12 -0.03 0.09 0.03 -0.04 1.49 1.53 3kl2G1 ILE 92 HG13 -0.04 -0.04 0.00 -0.04 1.21 1.09 3kl2G1 ILE 92 HG23 -0.31 -0.02 -0.12 -0.04 0.93 0.45 3kl2G1 ILE 92 HD13 -0.06 0.01 -0.23 -0.04 0.88 0.56 3kl2G1 MET 93 H -0.13 0.86 0.35 -0.55 8.47 9.01 3kl2G1 MET 93 HA -0.03 0.25 1.10 -0.75 4.52 5.09 3kl2G1 MET 93 HB2 -0.09 0.04 0.17 -0.04 2.15 2.23 3kl2G1 MET 93 HB3 -0.06 -0.11 -0.01 -0.04 2.03 1.80 3kl2G1 MET 93 HG2 -0.02 -0.00 -0.10 -0.04 2.63 2.46 3kl2G1 MET 93 HG3 -0.05 0.06 -0.25 -0.04 2.56 2.29 3kl2G1 MET 93 HE3 -0.01 0.03 -0.14 -0.04 2.10 1.94 3kl2G1 HIS 94 H 0.11 0.74 0.43 -0.55 8.41 9.14 3kl2G1 HIS 94 HA -0.00 0.10 0.97 -0.75 4.63 4.95 3kl2G1 HIS 94 HB2 -0.02 0.00 0.26 -0.04 3.26 3.47 3kl2G1 HIS 94 HB3 0.00 -0.07 0.02 -0.04 3.20 3.12 3kl2G1 HIS 94 HD2 -0.01 -0.12 -0.01 -0.04 6.97 6.79 3kl2G1 HIS 94 HE1 -0.04 -0.01 -0.11 -0.04 7.75 7.54 3kl2G1 ALA 95 H 0.08 0.64 0.29 -0.55 8.40 8.86 3kl2G1 ALA 95 HA -0.01 0.28 0.92 -0.75 4.34 4.77 3kl2G1 ALA 95 HB3 -0.05 -0.02 -0.02 -0.04 1.41 1.28 3kl2G1 PRO 96 HA -0.01 -0.07 0.70 -0.51 4.44 4.55 3kl2G1 PRO 96 HB2 -0.04 0.12 -0.10 -0.04 2.28 2.22 3kl2G1 PRO 96 HB3 0.01 -0.02 0.00 -0.04 2.02 1.97 3kl2G1 PRO 96 HG2 -0.04 0.03 0.02 -0.04 2.03 1.99 3kl2G1 PRO 96 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 3kl2G1 PRO 96 HD2 -0.03 0.32 0.23 -0.04 3.68 4.16 3kl2G1 PRO 96 HD3 0.04 0.16 -0.24 -0.04 3.65 3.56 3kl2G1 ILE 97 H -0.20 0.07 0.19 -0.55 8.25 7.77 3kl2G1 ILE 97 HA -0.24 0.28 0.90 -0.75 4.18 4.36 3kl2G1 ILE 97 HB -0.25 -0.01 -0.09 -0.04 1.89 1.51 3kl2G1 ILE 97 HG12 -0.39 0.01 -0.26 -0.04 1.49 0.81 3kl2G1 ILE 97 HG13 -0.39 0.22 -0.23 -0.04 1.21 0.77 3kl2G1 ILE 97 HG23 -0.90 -0.04 -0.06 -0.04 0.93 -0.11 3kl2G1 ILE 97 HD13 0.08 0.05 -0.28 -0.04 0.88 0.69 3kl2G1 THR 98 H -0.49 0.59 0.27 -0.55 8.28 8.10 3kl2G1 THR 98 HA 0.03 0.30 0.83 -0.75 4.39 4.80 3kl2G1 THR 98 HB -0.05 -0.11 -0.04 -0.04 4.32 4.08 3kl2G1 THR 98 HG23 -0.04 -0.02 -0.36 -0.04 1.22 0.75 3kl2G1 PHE 99 H 0.14 0.43 0.31 -0.55 8.34 8.67 3kl2G1 PHE 99 HA -0.03 0.15 0.84 -0.75 4.62 4.82 3kl2G1 PHE 99 HB2 -0.19 -0.00 -0.04 -0.04 3.15 2.88 3kl2G1 PHE 99 HB3 -0.07 -0.02 -0.01 -0.04 3.06 2.92 3kl2G1 PHE 99 HD2 0.17 0.04 -0.11 -0.04 7.28 7.33 3kl2G1 PHE 99 HE2 0.05 0.01 -0.09 -0.04 7.38 7.32 3kl2G1 PHE 99 HZ 0.01 -0.00 -0.11 -0.04 7.32 7.17 3kl2G1 ALA 100 H 0.00 0.17 0.12 -0.55 8.40 8.15 3kl2G1 ALA 100 HA -0.04 0.02 0.50 -0.75 4.34 4.06 3kl2G1 ALA 100 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3kl2G1 GLU 101 H -0.07 0.13 0.21 -0.55 8.60 8.33 3kl2G1 GLU 101 HA -0.21 0.03 0.33 -0.75 4.29 3.69 3kl2G1 GLU 101 HB2 -0.05 -0.01 0.18 -0.04 2.09 2.17 3kl2G1 GLU 101 HB3 -0.05 0.05 -0.07 -0.04 1.99 1.88 3kl2G1 GLU 101 HG2 -0.06 0.00 0.07 -0.04 2.34 2.31 3kl2G1 GLU 101 HG3 -0.03 0.04 0.04 -0.04 2.34 2.35 3kl2G1 GLY 102 H -0.19 0.15 0.19 -0.55 8.43 8.03 3kl2G1 GLY 102 HA2 0.04 0.05 0.38 -0.51 4.01 3.96 3kl2G1 GLY 102 HA3 -0.01 0.17 0.78 -0.51 4.01 4.44 3kl2G1 TYR 103 H -0.33 0.50 -0.10 -0.55 8.29 7.80 3kl2G1 TYR 103 HA 0.07 -0.03 0.27 -0.75 4.56 4.11 3kl2G1 TYR 103 HB2 -0.04 0.18 -0.25 -0.04 3.06 2.91 3kl2G1 TYR 103 HB3 -0.07 -0.02 0.13 -0.04 2.98 2.97 3kl2G1 TYR 103 HD2 -0.21 -0.01 -0.12 -0.04 7.15 6.77 3kl2G1 TYR 103 HE2 -0.35 0.03 -0.07 -0.04 6.85 6.43 3kl2G1 GLY 104 H 0.03 0.13 -0.45 -0.55 8.43 7.60 3kl2G1 GLY 104 HA2 0.04 0.16 0.38 -0.51 4.01 4.07 3kl2G1 GLY 104 HA3 0.03 -0.00 0.21 -0.51 4.01 3.73 3kl2G1 GLU 105 H 0.08 -0.04 -0.39 -0.55 8.60 7.71 3kl2G1 GLU 105 HA 0.04 0.13 0.61 -0.75 4.29 4.32 3kl2G1 GLU 105 HB2 0.15 -0.03 -0.03 -0.04 2.09 2.14 3kl2G1 GLU 105 HB3 0.07 0.04 0.07 -0.04 1.99 2.12 3kl2G1 GLU 105 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 3kl2G1 GLU 105 HG3 0.04 -0.07 -0.02 -0.04 2.34 2.24 3kl2G1 LEU 106 H 0.10 0.43 -0.25 -0.55 8.37 8.11 3kl2G1 LEU 106 HA 0.07 0.08 0.82 -0.75 4.35 4.56 3kl2G1 LEU 106 HB2 0.07 0.18 0.06 -0.04 1.64 1.91 3kl2G1 LEU 106 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 3kl2G1 LEU 106 HG 0.27 -0.10 -0.13 -0.04 1.64 1.64 3kl2G1 LEU 106 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 3kl2G1 LEU 106 HD23 0.17 0.05 -0.04 -0.04 0.89 1.02 3kl2G1 THR 107 H 0.02 0.05 0.08 -0.55 8.28 7.88 3kl2G1 THR 107 HA -0.00 0.06 0.52 -0.75 4.39 4.21 3kl2G1 THR 107 HB 0.03 0.05 0.08 -0.04 4.32 4.44 3kl2G1 THR 107 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 3kl2G1 ARG 108 H -0.10 0.11 0.14 -0.55 8.46 8.06 3kl2G1 ARG 108 HA -0.12 0.20 0.57 -0.75 4.34 4.24 3kl2G1 ARG 108 HB2 -0.51 -0.04 0.03 -0.04 1.90 1.34 3kl2G1 ARG 108 HB3 -0.29 0.01 0.14 -0.04 1.80 1.62 3kl2G1 ARG 108 HG2 -0.07 0.11 0.04 -0.04 1.67 1.71 3kl2G1 ARG 108 HG3 -0.09 -0.04 0.10 -0.04 1.67 1.59 3kl2G1 ARG 108 HD2 -0.06 0.01 0.03 -0.04 3.22 3.16 3kl2G1 ARG 108 HD3 -0.04 0.01 0.03 -0.04 3.22 3.17 3kl2G1 HIS 109 H -0.05 -0.05 -0.43 -0.55 8.41 7.34 3kl2G1 HIS 109 HA 0.01 0.23 0.71 -0.75 4.63 4.83 3kl2G1 HIS 109 HB2 0.04 -0.07 0.12 -0.04 3.26 3.32 3kl2G1 HIS 109 HB3 0.03 0.03 0.10 -0.04 3.20 3.32 3kl2G1 HIS 109 HD2 0.02 -0.03 -0.05 -0.04 6.97 6.87 3kl2G1 HIS 109 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 3kl2G1 PRO 110 HA 0.04 0.05 0.44 -0.51 4.44 4.45 3kl2G1 PRO 110 HB2 -0.08 -0.10 -0.15 -0.04 2.28 1.91 3kl2G1 PRO 110 HB3 -0.06 0.04 -0.01 -0.04 2.02 1.95 3kl2G1 PRO 110 HG2 -0.05 -0.03 -0.08 -0.04 2.03 1.83 3kl2G1 PRO 110 HG3 -0.11 0.08 -0.07 -0.04 2.03 1.88 3kl2G1 PRO 110 HD2 0.01 0.16 -0.07 -0.04 3.68 3.73 3kl2G1 PRO 110 HD3 -0.04 0.33 -0.26 -0.04 3.65 3.64 3kl2G1 TYR 111 H -0.21 0.26 0.25 -0.55 8.29 8.05 3kl2G1 TYR 111 HA 0.00 0.19 0.67 -0.75 4.56 4.67 3kl2G1 TYR 111 HB2 0.01 -0.03 0.14 -0.04 3.06 3.13 3kl2G1 TYR 111 HB3 0.01 0.16 -0.10 -0.04 2.98 3.01 3kl2G1 TYR 111 HD2 0.02 0.02 -0.07 -0.04 7.15 7.07 3kl2G1 TYR 111 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 3kl2G1 GLY 112 H 0.17 0.20 0.14 -0.55 8.43 8.40 3kl2G1 GLY 112 HA2 0.08 0.11 0.34 -0.51 4.01 4.03 3kl2G1 GLY 112 HA3 -0.08 0.10 0.57 -0.51 4.01 4.09 3kl2G1 ILE 113 H -0.02 0.18 0.18 -0.55 8.25 8.05 3kl2G1 ILE 113 HA 0.01 0.09 0.38 -0.75 4.18 3.91 3kl2G1 ILE 113 HB 0.02 0.04 0.13 -0.04 1.89 2.04 3kl2G1 ILE 113 HG12 0.07 -0.03 -0.02 -0.04 1.49 1.47 3kl2G1 ILE 113 HG13 0.06 0.02 -0.10 -0.04 1.21 1.14 3kl2G1 ILE 113 HG23 0.00 0.02 0.02 -0.04 0.93 0.93 3kl2G1 ILE 113 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 3kl2G1 LEU 114 H -0.08 0.17 -0.14 -0.55 8.37 7.77 3kl2G1 LEU 114 HA -0.07 0.05 0.36 -0.75 4.35 3.94 3kl2G1 LEU 114 HB2 -0.11 0.06 0.04 -0.04 1.64 1.59 3kl2G1 LEU 114 HB3 -0.12 0.07 0.04 -0.04 1.64 1.59 3kl2G1 LEU 114 HG -0.03 -0.13 0.04 -0.04 1.64 1.48 3kl2G1 LEU 114 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 3kl2G1 LEU 114 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 3kl2G1 LYS 115 H -0.08 0.25 -0.64 -0.55 8.42 7.40 3kl2G1 LYS 115 HA -0.11 0.09 0.40 -0.75 4.32 3.94 3kl2G1 LYS 115 HB2 -0.01 -0.06 -0.35 -0.04 1.87 1.40 3kl2G1 LYS 115 HB3 -0.02 0.11 -0.09 -0.04 1.79 1.75 3kl2G1 LYS 115 HG2 -0.03 -0.06 -0.19 -0.04 1.46 1.14 3kl2G1 LYS 115 HG3 -0.02 0.07 -0.05 -0.04 1.46 1.42 3kl2G1 LYS 115 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 3kl2G1 LYS 115 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 3kl2G1 LYS 115 HE2 0.03 0.11 -0.01 -0.04 2.99 3.08 3kl2G1 LYS 115 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 3kl2G1 GLY 116 H -0.05 0.32 -0.28 -0.55 8.43 7.88 3kl2G1 GLY 116 HA2 -0.05 0.08 0.37 -0.51 4.01 3.91 3kl2G1 GLY 116 HA3 -0.03 0.02 0.23 -0.51 4.01 3.72 3kl2G1 VAL 117 H -0.09 0.24 -0.23 -0.55 8.24 7.61 3kl2G1 VAL 117 HA -0.07 -0.01 0.44 -0.75 4.13 3.73 3kl2G1 VAL 117 HB -0.25 0.16 0.14 -0.04 2.12 2.13 3kl2G1 VAL 117 HG13 -0.30 -0.00 -0.27 -0.04 0.97 0.35 3kl2G1 VAL 117 HG23 0.07 0.00 -0.07 -0.04 0.95 0.92 3kl2G1 VAL 118 H -0.38 0.52 -0.09 -0.55 8.24 7.74 3kl2G1 VAL 118 HA -1.43 0.02 0.35 -0.75 4.13 2.32 3kl2G1 VAL 118 HB -0.31 0.03 0.16 -0.04 2.12 1.96 3kl2G1 VAL 118 HG13 -0.33 0.01 -0.13 -0.04 0.97 0.48 3kl2G1 VAL 118 HG23 -0.62 0.03 0.02 -0.04 0.95 0.34 3kl2G1 ASP 119 H -0.18 0.59 -0.04 -0.55 8.40 8.21 3kl2G1 ASP 119 HA -0.09 0.02 0.27 -0.75 4.63 4.09 3kl2G1 ASP 119 HB2 -0.07 -0.00 0.07 -0.04 2.71 2.67 3kl2G1 ASP 119 HB3 -0.05 -0.04 -0.01 -0.04 2.70 2.56 3kl2G1 GLY 120 H -0.12 0.39 -0.57 -0.55 8.43 7.58 3kl2G1 GLY 120 HA2 -0.04 0.03 0.54 -0.51 4.01 4.03 3kl2G1 GLY 120 HA3 -0.07 -0.03 0.29 -0.51 4.01 3.69 3kl2G1 LYS 121 H -0.09 0.57 -0.25 -0.55 8.42 8.10 3kl2G1 LYS 121 HA 0.20 0.04 0.34 -0.75 4.32 4.15 3kl2G1 LYS 121 HB2 0.02 0.10 0.09 -0.04 1.87 2.05 3kl2G1 LYS 121 HB3 0.08 -0.13 0.20 -0.04 1.79 1.90 3kl2G1 LYS 121 HG2 0.11 0.05 0.04 -0.04 1.46 1.62 3kl2G1 LYS 121 HG3 0.02 0.11 -0.20 -0.04 1.46 1.35 3kl2G1 LYS 121 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 3kl2G1 LYS 121 HD3 0.06 -0.08 0.02 -0.04 1.68 1.64 3kl2G1 LYS 121 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 3kl2G1 LYS 121 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 3kl2G1 ALA 122 H -0.01 0.48 -0.01 -0.55 8.40 8.32 3kl2G1 ALA 122 HA -0.17 0.06 0.69 -0.75 4.34 4.16 3kl2G1 ALA 122 HB3 -0.32 -0.01 -0.04 -0.04 1.41 1.00 3kl2G1 PHE 123 H -0.38 0.06 0.07 -0.55 8.34 7.54 3kl2G1 PHE 123 HA 0.00 0.01 0.18 -0.75 4.62 4.05 3kl2G1 PHE 123 HB2 0.35 0.15 -0.36 -0.04 3.15 3.25 3kl2G1 PHE 123 HB3 0.17 0.13 -0.00 -0.04 3.06 3.31 3kl2G1 PHE 123 HD2 -0.04 0.09 -0.14 -0.04 7.28 7.16 3kl2G1 PHE 123 HE2 -0.32 -0.02 -0.06 -0.04 7.38 6.93 3kl2G1 PHE 123 HZ -1.70 -0.02 -0.08 -0.04 7.32 5.48 3kl2G1 VAL 124 H 0.07 0.06 -0.38 -0.55 8.24 7.44 3kl2G1 VAL 124 HA 0.03 0.23 0.54 -0.75 4.13 4.18 3kl2G1 VAL 124 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 3kl2G1 VAL 124 HG13 -0.05 0.06 -0.12 -0.04 0.97 0.81 3kl2G1 VAL 124 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 3kl2G1 LYS 125 H 0.00 0.52 0.16 -0.55 8.42 8.55 3kl2G1 LYS 125 HA 0.00 0.02 0.37 -0.75 4.32 3.96 3kl2G1 LYS 125 HB2 -0.03 -0.01 -0.17 -0.04 1.87 1.62 3kl2G1 LYS 125 HB3 -0.02 0.04 -0.14 -0.04 1.79 1.62 3kl2G1 LYS 125 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.37 3kl2G1 LYS 125 HG3 -0.04 -0.01 -0.10 -0.04 1.46 1.28 3kl2G1 LYS 125 HD2 -0.06 -0.04 -0.14 -0.04 1.69 1.42 3kl2G1 LYS 125 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.53 3kl2G1 LYS 125 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 3kl2G1 LYS 125 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 3kl2G1 GLY 126 H -0.00 0.13 0.12 -0.55 8.43 8.13 3kl2G1 GLY 126 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 3kl2G1 GLY 126 HA3 0.00 0.10 0.55 -0.51 4.01 4.15 3kl2G1 THR 127 H 0.02 0.21 -0.13 -0.55 8.28 7.84 3kl2G1 THR 127 HA 0.07 0.33 0.99 -0.75 4.39 5.03 3kl2G1 THR 127 HB 0.10 -0.12 0.16 -0.04 4.32 4.42 3kl2G1 THR 127 HG23 0.03 0.07 -0.16 -0.04 1.22 1.12 3kl2G1 TRP 128 H 0.26 0.24 0.13 -0.55 7.97 8.04 3kl2G1 TRP 128 HA -0.01 0.12 0.45 -0.75 4.62 4.43 3kl2G1 TRP 128 HB2 -0.02 0.07 0.11 -0.04 3.23 3.35 3kl2G1 TRP 128 HB3 -0.03 -0.03 0.09 -0.04 3.23 3.23 3kl2G1 TRP 128 HD1 -0.01 0.03 0.00 -0.04 7.22 7.20 3kl2G1 TRP 128 HE1 -0.02 0.00 -0.04 -0.04 10.20 10.10 3kl2G1 TRP 128 HE3 -0.05 -0.06 -0.20 -0.04 7.59 7.23 3kl2G1 TRP 128 HZ2 -0.04 -0.03 -0.08 -0.04 7.44 7.25 3kl2G1 TRP 128 HZ3 -0.07 0.01 -0.48 -0.04 7.13 6.56 3kl2G1 TRP 128 HH2 -0.08 0.14 -0.29 -0.04 7.19 6.92 3kl2G1 GLY 129 H 0.21 0.12 -0.15 -0.55 8.43 8.06 3kl2G1 GLY 129 HA2 -0.44 0.02 0.31 -0.51 4.01 3.39 3kl2G1 GLY 129 HA3 -0.09 0.03 0.27 -0.51 4.01 3.71 3kl2G1 ALA 130 H -0.04 0.15 -0.37 -0.55 8.40 7.59 3kl2G1 ALA 130 HA 0.08 0.03 0.39 -0.75 4.34 4.09 3kl2G1 ALA 130 HB3 0.03 0.04 -0.09 -0.04 1.41 1.35 3kl2G1 ALA 131 H -0.21 0.33 -0.47 -0.55 8.40 7.51 3kl2G1 ALA 131 HA -0.08 0.05 0.34 -0.75 4.34 3.91 3kl2G1 ALA 131 HB3 -0.14 0.03 0.03 -0.04 1.41 1.30 3kl2G1 ILE 132 H -0.07 0.13 0.13 -0.55 8.25 7.89 3kl2G1 ILE 132 HA -0.00 0.08 0.59 -0.75 4.18 4.09 3kl2G1 ILE 132 HB -0.10 -0.03 0.09 -0.04 1.89 1.82 3kl2G1 ILE 132 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.39 3kl2G1 ILE 132 HG13 -0.02 -0.05 -0.02 -0.04 1.21 1.08 3kl2G1 ILE 132 HG23 -0.04 0.08 -0.26 -0.04 0.93 0.67 3kl2G1 ILE 132 HD13 -0.19 0.02 0.00 -0.04 0.88 0.67 3kl2G1 VAL 133 H 0.04 0.52 0.25 -0.55 8.24 8.50 3kl2G1 VAL 133 HA -0.06 0.00 0.18 -0.75 4.13 3.49 3kl2G1 VAL 133 HB 0.03 -0.03 -0.11 -0.04 2.12 1.97 3kl2G1 VAL 133 HG13 0.14 0.02 -0.10 -0.04 0.97 0.99 3kl2G1 VAL 133 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 3kl2G1 ASP 134 H 0.03 0.09 0.12 -0.55 8.40 8.09 3kl2G1 ASP 134 HA 0.01 0.16 0.29 -0.75 4.63 4.34 3kl2G1 ASP 134 HB2 0.05 -0.06 0.12 -0.04 2.71 2.77 3kl2G1 ASP 134 HB3 0.03 0.06 0.02 -0.04 2.70 2.78 3kl2G1 GLU 135 H 0.04 0.02 -0.19 -0.55 8.60 7.92 3kl2G1 GLU 135 HA 0.02 0.15 0.37 -0.75 4.29 4.07 3kl2G1 GLU 135 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 3kl2G1 GLU 135 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 3kl2G1 GLU 135 HG2 0.06 -0.01 -0.14 -0.04 2.34 2.21 3kl2G1 GLU 135 HG3 0.06 0.00 -0.09 -0.04 2.34 2.27 3kl2G1 LEU 136 H 0.03 0.36 -0.61 -0.55 8.37 7.60 3kl2G1 LEU 136 HA 0.02 0.22 0.68 -0.75 4.35 4.52 3kl2G1 LEU 136 HB2 0.05 -0.03 -0.04 -0.04 1.64 1.57 3kl2G1 LEU 136 HB3 0.05 -0.02 0.10 -0.04 1.64 1.72 3kl2G1 LEU 136 HG -0.01 -0.05 -0.47 -0.04 1.64 1.07 3kl2G1 LEU 136 HD13 -0.24 -0.03 -0.09 -0.04 0.93 0.53 3kl2G1 LEU 136 HD23 -0.12 0.02 -0.07 -0.04 0.89 0.68 3kl2G1 ALA 137 H -0.00 0.37 -0.16 -0.55 8.40 8.06 3kl2G1 ALA 137 HA -0.10 0.01 0.32 -0.75 4.34 3.82 3kl2G1 ALA 137 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 3kl2G1 PRO 138 HA -0.01 0.04 0.48 -0.51 4.44 4.44 3kl2G1 PRO 138 HB2 -0.11 -0.02 -0.02 -0.04 2.28 2.10 3kl2G1 PRO 138 HB3 -0.12 0.06 -0.02 -0.04 2.02 1.89 3kl2G1 PRO 138 HG2 -0.23 -0.02 0.06 -0.04 2.03 1.80 3kl2G1 PRO 138 HG3 -0.74 0.02 0.05 -0.04 2.03 1.32 3kl2G1 PRO 138 HD2 -0.19 0.02 0.19 -0.04 3.68 3.66 3kl2G1 PRO 138 HD3 -0.46 0.18 0.16 -0.04 3.65 3.49 3kl2G1 VAL 139 H 0.04 0.15 0.19 -0.55 8.24 8.07 3kl2G1 VAL 139 HA -0.01 0.17 0.76 -0.75 4.13 4.30 3kl2G1 VAL 139 HB 0.01 -0.06 0.14 -0.04 2.12 2.17 3kl2G1 VAL 139 HG13 0.00 0.04 -0.11 -0.04 0.97 0.86 3kl2G1 VAL 139 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 3kl2G1 ASN 140 H 0.00 0.12 0.09 -0.55 8.53 8.19 3kl2G1 ASN 140 HA 0.00 -0.03 0.49 -0.75 4.76 4.47 3kl2G1 GLY 141 H 0.01 0.09 0.19 -0.55 8.43 8.17 3kl2G1 GLY 141 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 3kl2G1 GLY 141 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 3kl2G1 ASP 142 H 0.03 0.66 -0.13 -0.55 8.40 8.41 3kl2G1 ASP 142 HA 0.04 0.05 0.51 -0.75 4.63 4.47 3kl2G1 ASP 142 HB2 0.08 -0.09 0.09 -0.04 2.71 2.74 3kl2G1 ASP 142 HB3 0.21 0.06 0.09 -0.04 2.70 3.02 3kl2G1 ILE 143 H 0.04 0.51 0.42 -0.55 8.25 8.67 3kl2G1 ILE 143 HA 0.03 0.09 0.75 -0.75 4.18 4.29 3kl2G1 ILE 143 HB 0.01 0.04 0.17 -0.04 1.89 2.07 3kl2G1 ILE 143 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 3kl2G1 ILE 143 HG13 0.02 0.19 -0.10 -0.04 1.21 1.27 3kl2G1 ILE 143 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 3kl2G1 ILE 143 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.82 3kl2G1 VAL 144 H 0.02 0.22 0.07 -0.55 8.24 8.00 3kl2G1 VAL 144 HA 0.07 0.16 1.09 -0.75 4.13 4.70 3kl2G1 VAL 144 HB -0.01 -0.03 0.18 -0.04 2.12 2.21 3kl2G1 VAL 144 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.87 3kl2G1 VAL 144 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 3kl2G1 ILE 145 H 0.01 0.36 0.13 -0.55 8.25 8.20 3kl2G1 ILE 145 HA -0.02 -0.03 0.47 -0.75 4.18 3.83 3kl2G1 ILE 145 HB -0.04 0.09 0.12 -0.04 1.89 2.02 3kl2G1 ILE 145 HG12 -0.04 0.06 -0.13 -0.04 1.49 1.35 3kl2G1 ILE 145 HG13 -0.09 -0.05 -0.12 -0.04 1.21 0.90 3kl2G1 ILE 145 HG23 -0.08 -0.05 -0.14 -0.04 0.93 0.62 3kl2G1 ILE 145 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 3kl2G1 GLU 146 H -0.04 0.04 0.26 -0.55 8.60 8.32 3kl2G1 GLU 146 HA -0.06 0.21 0.90 -0.75 4.29 4.59 3kl2G1 GLU 146 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.08 3kl2G1 GLU 146 HB3 -0.05 0.01 0.04 -0.04 1.99 1.94 3kl2G1 GLU 146 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.24 3kl2G1 GLU 146 HG3 -0.03 0.22 -0.13 -0.04 2.34 2.36 3kl2G1 GLY 147 H -0.08 0.17 0.16 -0.55 8.43 8.14 3kl2G1 GLY 147 HA2 -0.08 -0.02 0.36 -0.51 4.01 3.77 3kl2G1 GLY 147 HA3 -0.06 0.29 0.99 -0.51 4.01 4.72 3kl2G1 LYS 148 H -0.11 0.10 -0.07 -0.55 8.42 7.79 3kl2G1 LYS 148 HA -0.10 -0.06 -0.05 -0.75 4.32 3.35 3kl2G1 LYS 148 HB2 -0.10 0.00 -0.08 -0.04 1.87 1.65 3kl2G1 LYS 148 HB3 -0.16 0.06 0.04 -0.04 1.79 1.69 3kl2G1 LYS 148 HG2 -0.10 0.10 -0.24 -0.04 1.46 1.18 3kl2G1 LYS 148 HG3 -0.08 -0.09 -0.24 -0.04 1.46 1.01 3kl2G1 LYS 148 HD2 -0.08 -0.04 -0.18 -0.04 1.69 1.35 3kl2G1 LYS 148 HD3 -0.09 -0.00 -0.29 -0.04 1.68 1.26 3kl2G1 LYS 148 HE2 -0.05 -0.15 -0.37 -0.04 2.99 2.38 3kl2G1 LYS 148 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.80 3kl2G1 ARG 149 H -0.09 -0.09 0.19 -0.55 8.46 7.92 3kl2G1 ARG 149 HA -0.47 0.18 0.78 -0.75 4.34 4.07 3kl2G1 ARG 149 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.88 3kl2G1 ARG 149 HB3 0.07 -0.06 0.09 -0.04 1.80 1.85 3kl2G1 ARG 149 HG2 -0.17 0.30 -0.26 -0.04 1.67 1.51 3kl2G1 ARG 149 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.56 3kl2G1 ARG 149 HD2 -0.13 -0.14 0.09 -0.04 3.22 3.01 3kl2G1 ARG 149 HD3 -0.72 0.26 0.26 -0.04 3.22 2.97 3kl2G1 GLY 150 H -0.02 -0.05 0.03 -0.55 8.43 7.85 3kl2G1 GLY 150 HA2 0.08 0.20 0.76 -0.51 4.01 4.54 3kl2G1 GLY 150 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 3kl2G1 LEU 151 H 0.02 0.09 0.10 -0.55 8.37 8.04 3kl2G1 LEU 151 HA 0.02 0.17 0.37 -0.75 4.35 4.16 3kl2G1 LEU 151 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 3kl2G1 LEU 151 HB3 0.03 -0.01 -0.17 -0.04 1.64 1.45 3kl2G1 LEU 151 HG 0.03 -0.01 -0.06 -0.04 1.64 1.56 3kl2G1 LEU 151 HD13 0.06 0.00 -0.22 -0.04 0.93 0.73 3kl2G1 LEU 151 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 3kl2G1 ASP 152 H 0.02 0.03 0.04 -0.55 8.40 7.94 3kl2G1 ASP 152 HA 0.03 0.12 0.46 -0.75 4.63 4.49 3kl2G1 ASP 152 HB2 0.03 0.06 0.05 -0.04 2.71 2.82 3kl2G1 ASP 152 HB3 0.05 -0.03 0.10 -0.04 2.70 2.78 3kl2G1 THR 153 H -0.01 0.27 0.16 -0.55 8.28 8.15 3kl2G1 THR 153 HA -0.08 0.08 0.19 -0.75 4.39 3.82 3kl2G1 THR 153 HB -0.30 0.02 0.03 -0.04 4.32 4.02 3kl2G1 THR 153 HG23 -0.24 0.00 -0.11 -0.04 1.22 0.83 3kl2G1 PHE 154 H 0.19 0.08 -0.28 -0.55 8.34 7.78 3kl2G1 PHE 154 HA -0.00 0.03 0.42 -0.75 4.62 4.31 3kl2G1 PHE 154 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.08 3kl2G1 PHE 154 HB3 0.03 0.09 0.01 -0.04 3.06 3.14 3kl2G1 PHE 154 HD2 0.00 -0.07 0.01 -0.04 7.28 7.17 3kl2G1 PHE 154 HE2 -0.12 0.11 -0.07 -0.04 7.38 7.25 3kl2G1 PHE 154 HZ -0.53 0.09 -0.11 -0.04 7.32 6.73 3kl2G1 ALA 155 H 0.09 0.31 -0.42 -0.55 8.40 7.83 3kl2G1 ALA 155 HA 0.08 0.17 0.37 -0.75 4.34 4.20 3kl2G1 ALA 155 HB3 0.05 -0.01 0.04 -0.04 1.41 1.44 3kl2G1 SER 156 H 0.01 0.17 -0.28 -0.55 8.46 7.81 3kl2G1 SER 156 HA 0.00 0.26 0.77 -0.75 4.49 4.78 3kl2G1 SER 156 HB2 -0.03 0.16 0.17 -0.04 3.95 4.22 3kl2G1 SER 156 HB3 -0.00 0.00 -0.13 -0.04 3.93 3.76 3kl2G1 THR 157 H 0.00 0.25 -0.05 -0.55 8.28 7.93 3kl2G1 THR 157 HA -0.04 0.41 1.08 -0.75 4.39 5.08 3kl2G1 THR 157 HB -0.07 -0.02 0.12 -0.04 4.32 4.31 3kl2G1 THR 157 HG23 -0.08 -0.02 -0.28 -0.04 1.22 0.79 3kl2G1 ASN 158 H -0.04 0.29 0.24 -0.55 8.53 8.48 3kl2G1 ASN 158 HA 0.03 0.18 0.78 -0.75 4.76 5.01 3kl2G1 ASN 158 HB2 -0.00 0.01 0.20 -0.04 2.88 3.04 3kl2G1 ASN 158 HB3 -0.06 0.08 0.10 -0.04 2.79 2.86 3kl2G1 ASN 158 HD21 -0.03 0.03 0.10 -0.04 7.03 7.10 3kl2G1 ASN 158 HD22 -0.05 0.06 0.06 -0.04 7.74 7.76 3kl2G1 LEU 159 H -0.06 0.12 -0.37 -0.55 8.37 7.51 3kl2G1 LEU 159 HA -0.07 0.09 0.33 -0.75 4.35 3.95 3kl2G1 LEU 159 HB2 -0.26 -0.00 -0.03 -0.04 1.64 1.30 3kl2G1 LEU 159 HB3 -0.40 -0.02 -0.06 -0.04 1.64 1.12 3kl2G1 LEU 159 HG -0.46 0.07 -0.36 -0.04 1.64 0.85 3kl2G1 LEU 159 HD13 -0.21 0.01 -0.09 -0.04 0.93 0.60 3kl2G1 LEU 159 HD23 -1.14 -0.01 -0.19 -0.04 0.89 -0.48 3kl2G1 ASP 160 H 0.11 0.16 -0.13 -0.55 8.40 7.99 3kl2G1 ASP 160 HA 0.34 0.12 0.32 -0.75 4.63 4.65 3kl2G1 ASP 160 HB2 0.52 -0.01 0.08 -0.04 2.71 3.25 3kl2G1 ASP 160 HB3 0.25 -0.01 0.05 -0.04 2.70 2.94 3kl2G1 PHE 161 H 0.26 0.07 -0.25 -0.55 8.34 7.86 3kl2G1 PHE 161 HA 0.06 0.07 0.37 -0.75 4.62 4.37 3kl2G1 PHE 161 HB2 0.04 -0.02 0.09 -0.04 3.15 3.22 3kl2G1 PHE 161 HB3 0.02 0.08 0.09 -0.04 3.06 3.21 3kl2G1 PHE 161 HD2 0.02 0.01 -0.15 -0.04 7.28 7.12 3kl2G1 PHE 161 HE2 0.01 0.01 -0.03 -0.04 7.38 7.34 3kl2G1 PHE 161 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 3kl2G1 ILE 162 H 0.21 0.46 -0.21 -0.55 8.25 8.15 3kl2G1 ILE 162 HA 0.13 0.03 0.40 -0.75 4.18 3.99 3kl2G1 ILE 162 HB 0.06 0.04 0.12 -0.04 1.89 2.08 3kl2G1 ILE 162 HG12 0.18 0.01 0.01 -0.04 1.49 1.64 3kl2G1 ILE 162 HG13 0.26 -0.02 0.04 -0.04 1.21 1.45 3kl2G1 ILE 162 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 3kl2G1 ILE 162 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.80 3kl2G1 LEU 163 H 0.07 0.59 -0.04 -0.55 8.37 8.44 3kl2G1 LEU 163 HA 0.04 0.03 0.35 -0.75 4.35 4.02 3kl2G1 LEU 163 HB2 0.17 0.01 0.13 -0.04 1.64 1.90 3kl2G1 LEU 163 HB3 0.20 0.14 -0.04 -0.04 1.64 1.89 3kl2G1 LEU 163 HG -0.08 0.00 -0.03 -0.04 1.64 1.49 3kl2G1 LEU 163 HD13 -0.42 -0.04 -0.19 -0.04 0.93 0.24 3kl2G1 LEU 163 HD23 -0.07 0.00 -0.14 -0.04 0.89 0.64 3kl2G1 ARG 164 H 0.10 0.55 -0.11 -0.55 8.46 8.45 3kl2G1 ARG 164 HA 0.05 0.11 0.33 -0.75 4.34 4.08 3kl2G1 ARG 164 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 3kl2G1 ARG 164 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 3kl2G1 ARG 164 HG2 0.23 0.07 0.07 -0.04 1.67 2.00 3kl2G1 ARG 164 HG3 0.04 -0.08 -0.01 -0.04 1.67 1.58 3kl2G1 ARG 164 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.09 3kl2G1 ARG 164 HD3 0.09 0.07 -0.10 -0.04 3.22 3.24 3kl2G1 SER 165 H -0.21 0.59 0.02 -0.55 8.46 8.31 3kl2G1 SER 165 HA -0.16 -0.00 0.57 -0.75 4.49 4.14 3kl2G1 SER 165 HB2 -0.51 0.00 0.16 -0.04 3.95 3.55 3kl2G1 SER 165 HB3 -0.11 0.03 0.12 -0.04 3.93 3.93 3kl2G1 LYS 166 H -0.02 0.51 -0.22 -0.55 8.42 8.13 3kl2G1 LYS 166 HA -0.01 0.01 0.43 -0.75 4.32 3.99 3kl2G1 LYS 166 HB2 0.02 0.11 0.10 -0.04 1.87 2.05 3kl2G1 LYS 166 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 3kl2G1 LYS 166 HG2 0.01 -0.06 0.02 -0.04 1.46 1.40 3kl2G1 LYS 166 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 3kl2G1 LYS 166 HD2 0.02 -0.11 -0.01 -0.04 1.69 1.55 3kl2G1 LYS 166 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 3kl2G1 LYS 166 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 3kl2G1 LYS 166 HE3 0.01 0.10 0.03 -0.04 2.99 3.09 3kl2G1 GLY 167 H -0.00 0.17 -0.54 -0.55 8.43 7.51 3kl2G1 GLY 167 HA2 0.00 0.00 0.26 -0.51 4.01 3.77 3kl2G1 GLY 167 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 3kl2G1 VAL 168 H 0.07 0.58 0.01 -0.55 8.24 8.34 3kl2G1 VAL 168 HA 0.06 0.09 0.60 -0.75 4.13 4.13 3kl2G1 VAL 168 HB 0.10 -0.09 0.04 -0.04 2.12 2.13 3kl2G1 VAL 168 HG13 0.08 -0.02 -0.37 -0.04 0.97 0.61 3kl2G1 VAL 168 HG23 0.03 0.01 -0.29 -0.04 0.95 0.65 3kl2G1 ASP 169 H 0.08 0.38 0.35 -0.55 8.40 8.67 3kl2G1 ASP 169 HA 0.21 0.19 0.96 -0.75 4.63 5.25 3kl2G1 ASP 169 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.82 3kl2G1 ASP 169 HB3 -0.01 0.03 -0.06 -0.04 2.70 2.62 3kl2G1 THR 170 H 0.11 0.52 0.28 -0.55 8.28 8.64 3kl2G1 THR 170 HA 0.13 0.26 1.10 -0.75 4.39 5.12 3kl2G1 THR 170 HB 0.05 -0.02 0.16 -0.04 4.32 4.47 3kl2G1 THR 170 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 3kl2G1 ILE 171 H 0.08 0.53 0.23 -0.55 8.25 8.54 3kl2G1 ILE 171 HA -0.02 0.26 1.00 -0.75 4.18 4.66 3kl2G1 ILE 171 HB -0.08 -0.06 -0.06 -0.04 1.89 1.65 3kl2G1 ILE 171 HG12 0.04 0.13 -0.05 -0.04 1.49 1.57 3kl2G1 ILE 171 HG13 0.01 -0.09 -0.05 -0.04 1.21 1.04 3kl2G1 ILE 171 HG23 -0.22 0.00 -0.25 -0.04 0.93 0.42 3kl2G1 ILE 171 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.63 3kl2G1 VAL 172 H -0.02 0.61 0.36 -0.55 8.24 8.64 3kl2G1 VAL 172 HA 0.00 0.28 1.05 -0.75 4.13 4.71 3kl2G1 VAL 172 HB -0.02 -0.05 0.21 -0.04 2.12 2.22 3kl2G1 VAL 172 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.72 3kl2G1 VAL 172 HG23 0.00 0.04 -0.15 -0.04 0.95 0.80 3kl2G1 LEU 173 H -0.01 0.63 0.34 -0.55 8.37 8.78 3kl2G1 LEU 173 HA -0.02 0.28 0.79 -0.75 4.35 4.65 3kl2G1 LEU 173 HB2 -0.05 -0.06 0.07 -0.04 1.64 1.56 3kl2G1 LEU 173 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.43 3kl2G1 LEU 173 HG -0.03 0.11 -0.16 -0.04 1.64 1.53 3kl2G1 LEU 173 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.64 3kl2G1 LEU 173 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.62 3kl2G1 GLY 174 H 0.05 0.62 0.47 -0.55 8.43 9.03 3kl2G1 GLY 174 HA2 0.05 0.07 0.58 -0.51 4.01 4.20 3kl2G1 GLY 174 HA3 0.14 0.05 0.39 -0.51 4.01 4.08 3kl2G1 GLY 175 H -0.15 0.48 0.36 -0.55 8.43 8.57 3kl2G1 GLY 175 HA2 -1.03 0.01 0.24 -0.51 4.01 2.71 3kl2G1 GLY 175 HA3 -0.15 0.20 1.12 -0.51 4.01 4.67 3kl2G1 PHE 176 H 0.03 0.69 0.29 -0.55 8.34 8.80 3kl2G1 PHE 176 HA -0.28 0.11 1.05 -0.75 4.62 4.74 3kl2G1 PHE 176 HB2 -0.55 0.08 0.10 -0.04 3.15 2.74 3kl2G1 PHE 176 HB3 -1.21 -0.07 0.08 -0.04 3.06 1.83 3kl2G1 PHE 176 HD2 -0.48 0.05 -0.13 -0.04 7.28 6.68 3kl2G1 PHE 176 HE2 -0.23 0.00 -0.12 -0.04 7.38 6.99 3kl2G1 PHE 176 HZ -0.03 0.01 -0.17 -0.04 7.32 7.09 3kl2G1 LEU 177 H 0.03 -0.13 0.21 -0.55 8.37 7.94 3kl2G1 LEU 177 HA -0.08 0.38 0.61 -0.75 4.35 4.51 3kl2G1 LEU 177 HB2 0.04 -0.16 0.15 -0.04 1.64 1.63 3kl2G1 LEU 177 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 3kl2G1 LEU 177 HG -0.01 0.05 -0.01 -0.04 1.64 1.63 3kl2G1 LEU 177 HD13 0.14 0.01 0.01 -0.04 0.93 1.05 3kl2G1 LEU 177 HD23 -0.11 0.01 0.02 -0.04 0.89 0.77 3kl2G1 THR 178 H -0.01 0.56 0.11 -0.55 8.28 8.39 3kl2G1 THR 178 HA 0.11 0.12 0.24 -0.75 4.39 4.10 3kl2G1 THR 178 HB 0.00 -0.14 0.03 -0.04 4.32 4.17 3kl2G1 THR 178 HG23 -0.38 0.06 -0.10 -0.04 1.22 0.76 3kl2G1 ASN 179 H 0.03 0.02 -0.14 -0.55 8.53 7.88 3kl2G1 ASN 179 HA 0.08 0.21 0.45 -0.75 4.76 4.74 3kl2G1 ASN 179 HB2 0.03 0.08 0.10 -0.04 2.88 3.05 3kl2G1 ASN 179 HB3 -0.00 0.11 -0.02 -0.04 2.79 2.84 3kl2G1 ASN 179 HD21 0.03 -0.06 -0.05 -0.04 7.03 6.91 3kl2G1 ASN 179 HD22 0.03 0.10 -0.05 -0.04 7.74 7.78 3kl2G1 CYS 180 H 0.05 0.25 -0.60 -0.55 8.50 7.65 3kl2G1 CYS 180 HA 0.04 0.29 0.92 -0.75 4.58 5.06 3kl2G1 CYS 180 HB2 0.05 -0.02 -0.08 -0.04 2.97 2.89 3kl2G1 CYS 180 HB3 0.06 -0.19 0.22 -0.04 2.97 3.02 3kl2G1 CYS 181 H 0.05 -0.03 0.25 -0.55 8.50 8.22 3kl2G1 CYS 181 HA 0.02 0.04 0.29 -0.75 4.58 4.18 3kl2G1 CYS 181 HB2 0.04 0.25 0.32 -0.04 2.97 3.54 3kl2G1 CYS 181 HB3 0.02 0.19 0.19 -0.04 2.97 3.33 3kl2G1 VAL 182 H 0.03 0.35 -0.30 -0.55 8.24 7.77 3kl2G1 VAL 182 HA -0.02 0.08 0.27 -0.75 4.13 3.70 3kl2G1 VAL 182 HB 0.10 0.04 -0.11 -0.04 2.12 2.11 3kl2G1 VAL 182 HG13 -0.03 0.02 -0.28 -0.04 0.97 0.64 3kl2G1 VAL 182 HG23 -0.02 0.00 -0.54 -0.04 0.95 0.35 3kl2G1 GLU 183 H 0.08 0.37 -0.16 -0.55 8.60 8.33 3kl2G1 GLU 183 HA -0.13 0.05 0.29 -0.75 4.29 3.75 3kl2G1 GLU 183 HB2 0.06 -0.02 -0.16 -0.04 2.09 1.93 3kl2G1 GLU 183 HB3 -0.02 0.02 -0.20 -0.04 1.99 1.75 3kl2G1 GLU 183 HG2 0.17 0.01 -0.06 -0.04 2.34 2.43 3kl2G1 GLU 183 HG3 0.34 0.04 0.00 -0.04 2.34 2.68 3kl2G1 SER 184 H -0.01 0.50 -0.36 -0.55 8.46 8.04 3kl2G1 SER 184 HA -0.07 0.06 0.33 -0.75 4.49 4.06 3kl2G1 SER 184 HB2 0.01 0.10 -0.08 -0.04 3.95 3.93 3kl2G1 SER 184 HB3 0.01 -0.14 -0.08 -0.04 3.93 3.68 3kl2G1 THR 185 H -0.00 0.61 -0.10 -0.55 8.28 8.23 3kl2G1 THR 185 HA 0.19 -0.14 0.49 -0.75 4.39 4.19 3kl2G1 THR 185 HB -0.01 0.18 0.11 -0.04 4.32 4.56 3kl2G1 THR 185 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 3kl2G1 MET 186 H -0.07 0.58 -0.19 -0.55 8.47 8.23 3kl2G1 MET 186 HA -0.00 0.04 0.39 -0.75 4.52 4.19 3kl2G1 MET 186 HB2 -0.23 -0.07 -0.08 -0.04 2.15 1.72 3kl2G1 MET 186 HB3 -0.24 0.06 0.04 -0.04 2.03 1.85 3kl2G1 MET 186 HG2 -0.15 0.04 -0.45 -0.04 2.63 2.03 3kl2G1 MET 186 HG3 -0.08 0.16 -0.27 -0.04 2.56 2.34 3kl2G1 MET 186 HE3 -0.13 0.03 -0.16 -0.04 2.10 1.80 3kl2G1 ARG 187 H -0.19 0.47 -0.19 -0.55 8.46 8.01 3kl2G1 ARG 187 HA -0.49 0.12 0.34 -0.75 4.34 3.55 3kl2G1 ARG 187 HB2 -0.27 0.03 0.17 -0.04 1.90 1.80 3kl2G1 ARG 187 HB3 -0.37 -0.03 -0.05 -0.04 1.80 1.31 3kl2G1 ARG 187 HG2 -2.07 0.02 -0.01 -0.04 1.67 -0.43 3kl2G1 ARG 187 HG3 -0.85 0.04 -0.01 -0.04 1.67 0.81 3kl2G1 ARG 187 HD2 -0.25 -0.05 -0.14 -0.04 3.22 2.74 3kl2G1 ARG 187 HD3 -0.32 -0.03 -0.04 -0.04 3.22 2.79 3kl2G1 THR 188 H -0.05 0.39 -0.07 -0.55 8.28 8.00 3kl2G1 THR 188 HA -0.06 0.07 0.49 -0.75 4.39 4.14 3kl2G1 THR 188 HB 0.04 -0.05 0.11 -0.04 4.32 4.39 3kl2G1 THR 188 HG23 -0.19 0.00 -0.08 -0.04 1.22 0.91 3kl2G1 GLY 189 H -0.01 0.61 -0.19 -0.55 8.43 8.29 3kl2G1 GLY 189 HA2 -0.35 -0.05 0.31 -0.51 4.01 3.41 3kl2G1 GLY 189 HA3 0.07 0.06 0.25 -0.51 4.01 3.88 3kl2G1 TYR 190 H 0.18 0.45 -0.35 -0.55 8.29 8.01 3kl2G1 TYR 190 HA 0.08 0.15 0.46 -0.75 4.56 4.49 3kl2G1 TYR 190 HB2 0.18 0.25 0.24 -0.04 3.06 3.69 3kl2G1 TYR 190 HB3 0.22 0.09 0.23 -0.04 2.98 3.48 3kl2G1 TYR 190 HD2 0.14 0.02 -0.09 -0.04 7.15 7.17 3kl2G1 TYR 190 HE2 -0.02 -0.06 -0.03 -0.04 6.85 6.71 3kl2G1 GLU 191 H 0.14 0.42 -0.02 -0.55 8.60 8.60 3kl2G1 GLU 191 HA 0.04 0.02 0.40 -0.75 4.29 4.00 3kl2G1 GLU 191 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 3kl2G1 GLU 191 HB3 0.01 -0.07 -0.02 -0.04 1.99 1.87 3kl2G1 GLU 191 HG2 0.17 0.23 0.10 -0.04 2.34 2.80 3kl2G1 GLU 191 HG3 0.05 -0.13 -0.01 -0.04 2.34 2.22 3kl2G1 ARG 192 H -0.06 0.37 -0.46 -0.55 8.46 7.76 3kl2G1 ARG 192 HA -0.11 0.11 0.81 -0.75 4.34 4.39 3kl2G1 ARG 192 HB2 -0.07 0.05 0.04 -0.04 1.90 1.88 3kl2G1 ARG 192 HB3 -0.09 -0.05 0.15 -0.04 1.80 1.77 3kl2G1 ARG 192 HG2 -0.08 0.00 -0.04 -0.04 1.67 1.51 3kl2G1 ARG 192 HG3 -0.15 0.06 -0.08 -0.04 1.67 1.47 3kl2G1 ARG 192 HD2 -0.48 -0.05 -0.10 -0.04 3.22 2.55 3kl2G1 ARG 192 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 3kl2G1 GLY 193 H -0.15 0.46 -0.46 -0.55 8.43 7.73 3kl2G1 GLY 193 HA2 -0.22 0.05 0.31 -0.51 4.01 3.63 3kl2G1 GLY 193 HA3 -0.24 -0.04 0.28 -0.51 4.01 3.50 3kl2G1 PHE 194 H 0.01 0.33 -0.17 -0.55 8.34 7.96 3kl2G1 PHE 194 HA -0.02 0.18 0.72 -0.75 4.62 4.76 3kl2G1 PHE 194 HB2 0.01 -0.04 -0.10 -0.04 3.15 2.98 3kl2G1 PHE 194 HB3 0.04 -0.05 -0.16 -0.04 3.06 2.85 3kl2G1 PHE 194 HD2 -0.05 0.04 -0.14 -0.04 7.28 7.08 3kl2G1 PHE 194 HE2 -0.01 0.11 -0.07 -0.04 7.38 7.38 3kl2G1 PHE 194 HZ 0.10 -0.08 -0.04 -0.04 7.32 7.27 3kl2G1 ARG 195 H 0.16 0.85 0.42 -0.55 8.46 9.33 3kl2G1 ARG 195 HA 0.08 0.11 0.81 -0.75 4.34 4.59 3kl2G1 ARG 195 HB2 0.04 0.04 0.12 -0.04 1.90 2.05 3kl2G1 ARG 195 HB3 0.07 -0.02 0.25 -0.04 1.80 2.06 3kl2G1 ARG 195 HG2 0.06 -0.07 -0.28 -0.04 1.67 1.34 3kl2G1 ARG 195 HG3 0.06 0.00 -0.02 -0.04 1.67 1.66 3kl2G1 ARG 195 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 3kl2G1 ARG 195 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.20 3kl2G1 VAL 196 H 0.13 0.26 0.06 -0.55 8.24 8.14 3kl2G1 VAL 196 HA 0.08 0.18 0.80 -0.75 4.13 4.43 3kl2G1 VAL 196 HB 0.12 0.11 0.21 -0.04 2.12 2.52 3kl2G1 VAL 196 HG13 -0.00 -0.06 -0.21 -0.04 0.97 0.66 3kl2G1 VAL 196 HG23 0.16 0.07 -0.23 -0.04 0.95 0.91 3kl2G1 ILE 197 H 0.03 0.83 0.42 -0.55 8.25 8.98 3kl2G1 ILE 197 HA 0.03 0.19 0.95 -0.75 4.18 4.60 3kl2G1 ILE 197 HB 0.02 0.04 0.14 -0.04 1.89 2.05 3kl2G1 ILE 197 HG12 0.03 0.08 -0.02 -0.04 1.49 1.54 3kl2G1 ILE 197 HG13 0.04 -0.03 -0.39 -0.04 1.21 0.78 3kl2G1 ILE 197 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 3kl2G1 ILE 197 HD13 0.03 0.01 -0.13 -0.04 0.88 0.74 3kl2G1 THR 198 H 0.02 0.32 -0.02 -0.55 8.28 8.05 3kl2G1 THR 198 HA -0.01 0.16 1.02 -0.75 4.39 4.81 3kl2G1 THR 198 HB 0.04 -0.03 -0.17 -0.04 4.32 4.11 3kl2G1 THR 198 HG23 -0.41 0.01 -0.26 -0.04 1.22 0.52 3kl2G1 LEU 199 H 0.05 0.62 0.18 -0.55 8.37 8.67 3kl2G1 LEU 199 HA 0.05 0.24 0.52 -0.75 4.35 4.40 3kl2G1 LEU 199 HB2 0.05 0.07 0.27 -0.04 1.64 1.99 3kl2G1 LEU 199 HB3 0.04 -0.17 0.02 -0.04 1.64 1.48 3kl2G1 LEU 199 HG 0.02 0.11 -0.15 -0.04 1.64 1.59 3kl2G1 LEU 199 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 3kl2G1 LEU 199 HD23 0.02 -0.00 -0.27 -0.04 0.89 0.59 3kl2G1 THR 200 H 0.07 0.79 0.38 -0.55 8.28 8.97 3kl2G1 THR 200 HA 0.06 0.02 0.18 -0.75 4.39 3.90 3kl2G1 THR 200 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 3kl2G1 THR 200 HG23 0.07 0.05 -0.01 -0.04 1.22 1.29 3kl2G1 ASP 201 H 0.04 0.02 -0.20 -0.55 8.40 7.71 3kl2G1 ASP 201 HA 0.06 0.27 0.98 -0.75 4.63 5.18 3kl2G1 ASP 201 HB2 0.02 0.21 0.22 -0.04 2.71 3.12 3kl2G1 ASP 201 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 3kl2G1 CYS 202 H 0.04 0.58 -0.21 -0.55 8.50 8.37 3kl2G1 CYS 202 HA 0.03 0.17 0.87 -0.75 4.58 4.89 3kl2G1 CYS 202 HB2 0.06 0.08 0.14 -0.04 2.97 3.21 3kl2G1 CYS 202 HB3 0.11 -0.05 0.23 -0.04 2.97 3.23 3kl2G1 VAL 203 H 0.02 0.29 -0.10 -0.55 8.24 7.91 3kl2G1 VAL 203 HA -0.25 0.22 1.03 -0.75 4.13 4.38 3kl2G1 VAL 203 HB -0.01 -0.09 0.05 -0.04 2.12 2.04 3kl2G1 VAL 203 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 3kl2G1 VAL 203 HG23 0.08 0.00 -0.08 -0.04 0.95 0.91 3kl2G1 ALA 204 H -0.42 0.46 0.32 -0.55 8.40 8.22 3kl2G1 ALA 204 HA -0.18 0.19 0.75 -0.75 4.34 4.35 3kl2G1 ALA 204 HB3 -0.31 0.03 -0.07 -0.04 1.41 1.02 3kl2G1 ALA 205 H -0.09 0.31 0.22 -0.55 8.40 8.29 3kl2G1 ALA 205 HA 0.00 0.10 0.76 -0.75 4.34 4.45 3kl2G1 ALA 205 HB3 0.05 -0.01 0.06 -0.04 1.41 1.48 3kl2G1 THR 206 H 0.03 0.10 0.14 -0.55 8.28 8.00 3kl2G1 THR 206 HA 0.01 0.37 0.53 -0.75 4.39 4.54 3kl2G1 THR 206 HB 0.03 0.09 0.17 -0.04 4.32 4.57 3kl2G1 THR 206 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.19 3kl2G1 SER 207 H -0.00 0.05 -0.32 -0.55 8.46 7.64 3kl2G1 SER 207 HA -0.02 0.23 0.84 -0.75 4.49 4.78 3kl2G1 SER 207 HB2 -0.00 0.24 -0.08 -0.04 3.95 4.07 3kl2G1 SER 207 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 3kl2G1 GLN 208 H -0.06 0.29 0.15 -0.55 8.47 8.30 3kl2G1 GLN 208 HA -0.11 0.07 0.41 -0.75 4.36 3.98 3kl2G1 GLN 208 HB2 -0.15 0.04 0.10 -0.04 2.15 2.10 3kl2G1 GLN 208 HB3 -0.11 0.03 0.12 -0.04 2.02 2.02 3kl2G1 GLN 208 HG2 -0.29 0.09 0.00 -0.04 2.40 2.15 3kl2G1 GLN 208 HG3 -0.15 0.00 -0.06 -0.04 2.39 2.14 3kl2G1 GLN 208 HE21 -0.15 0.08 0.02 -0.04 6.97 6.88 3kl2G1 GLN 208 HE22 -0.07 -0.02 0.04 -0.04 7.69 7.60 3kl2G1 GLU 209 H -0.04 0.07 -0.16 -0.55 8.60 7.92 3kl2G1 GLU 209 HA -0.05 0.16 0.39 -0.75 4.29 4.04 3kl2G1 GLU 209 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 3kl2G1 GLU 209 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.94 3kl2G1 GLU 209 HG2 -0.02 0.01 -0.14 -0.04 2.34 2.15 3kl2G1 GLU 209 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 3kl2G1 GLU 210 H -0.01 0.04 -0.18 -0.55 8.60 7.90 3kl2G1 GLU 210 HA -0.03 0.14 0.40 -0.75 4.29 4.05 3kl2G1 GLU 210 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 3kl2G1 GLU 210 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 3kl2G1 GLU 210 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 3kl2G1 GLU 210 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 3kl2G1 HIS 211 H 0.05 0.49 -0.13 -0.55 8.41 8.28 3kl2G1 HIS 211 HA -0.14 -0.08 0.43 -0.75 4.63 4.09 3kl2G1 HIS 211 HB2 -0.09 -0.18 0.07 -0.04 3.26 3.03 3kl2G1 HIS 211 HB3 -0.11 0.12 0.20 -0.04 3.20 3.37 3kl2G1 HIS 211 HD2 -0.11 0.04 -0.10 -0.04 6.97 6.76 3kl2G1 HIS 211 HE1 -0.10 0.22 -0.08 -0.04 7.75 7.74 3kl2G1 ASN 212 H 0.02 0.61 -0.03 -0.55 8.53 8.58 3kl2G1 ASN 212 HA -0.20 0.05 0.44 -0.75 4.76 4.28 3kl2G1 ASN 212 HB2 -0.10 0.07 0.16 -0.04 2.88 2.97 3kl2G1 ASN 212 HB3 -0.13 0.01 -0.05 -0.04 2.79 2.57 3kl2G1 ASN 212 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.89 3kl2G1 ASN 212 HD22 -0.06 -0.00 -0.02 -0.04 7.74 7.61 3kl2G1 ASN 213 H -0.20 0.55 -0.12 -0.55 8.53 8.21 3kl2G1 ASN 213 HA -0.79 0.07 0.53 -0.75 4.76 3.81 3kl2G1 ASN 213 HB2 -0.13 0.01 0.15 -0.04 2.88 2.86 3kl2G1 ASN 213 HB3 -0.21 -0.02 0.03 -0.04 2.79 2.56 3kl2G1 ASN 213 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.92 3kl2G1 ASN 213 HD22 0.02 -0.07 -0.05 -0.04 7.74 7.60 3kl2G1 ALA 214 H -0.28 0.45 -0.36 -0.55 8.40 7.66 3kl2G1 ALA 214 HA -0.07 0.01 0.33 -0.75 4.34 3.85 3kl2G1 ALA 214 HB3 -0.23 0.03 0.04 -0.04 1.41 1.21 3kl2G1 ILE 215 H -0.56 0.43 -0.05 -0.55 8.25 7.52 3kl2G1 ILE 215 HA -0.98 0.00 0.32 -0.75 4.18 2.77 3kl2G1 ILE 215 HB -0.43 0.10 0.12 -0.04 1.89 1.63 3kl2G1 ILE 215 HG12 -0.88 -0.04 -0.01 -0.04 1.49 0.52 3kl2G1 ILE 215 HG13 -0.99 -0.03 0.05 -0.04 1.21 0.19 3kl2G1 ILE 215 HG23 -0.20 0.01 -0.13 -0.04 0.93 0.56 3kl2G1 ILE 215 HD13 -0.74 -0.02 -0.05 -0.04 0.88 0.03 3kl2G1 SER 216 H -0.34 0.27 -0.37 -0.55 8.46 7.48 3kl2G1 SER 216 HA -0.07 0.11 0.51 -0.75 4.49 4.29 3kl2G1 SER 216 HB2 -0.51 -0.01 0.09 -0.04 3.95 3.48 3kl2G1 SER 216 HB3 -0.07 -0.02 -0.01 -0.04 3.93 3.79 3kl2G1 TYR 217 H -0.14 0.40 0.02 -0.55 8.29 8.01 3kl2G1 TYR 217 HA -0.00 0.17 0.75 -0.75 4.56 4.73 3kl2G1 TYR 217 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 3kl2G1 TYR 217 HB3 0.01 -0.03 -0.02 -0.04 2.98 2.90 3kl2G1 TYR 217 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 3kl2G1 TYR 217 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 3kl2G1 ASP 218 H 0.13 0.28 0.17 -0.55 8.40 8.44 3kl2G1 ASP 218 HA 0.22 0.10 0.49 -0.75 4.63 4.69 3kl2G1 ASP 218 HB2 0.21 0.09 0.24 -0.04 2.71 3.21 3kl2G1 ASP 218 HB3 0.26 -0.03 -0.03 -0.04 2.70 2.87 3kl2G1 PHE 219 H 0.31 0.52 0.10 -0.55 8.34 8.73 3kl2G1 PHE 219 HA 0.07 -0.03 0.22 -0.75 4.62 4.14 3kl2G1 PHE 219 HB2 -0.02 0.22 0.12 -0.04 3.15 3.43 3kl2G1 PHE 219 HB3 0.00 -0.00 -0.11 -0.04 3.06 2.91 3kl2G1 PHE 219 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.08 3kl2G1 PHE 219 HE2 -0.06 -0.01 -0.19 -0.04 7.38 7.08 3kl2G1 PHE 219 HZ -0.07 -0.10 -0.14 -0.04 7.32 6.97 3kl2G1 PRO 220 HA 0.06 0.20 0.55 -0.51 4.44 4.74 3kl2G1 PRO 220 HB2 0.03 0.04 -0.09 -0.04 2.28 2.22 3kl2G1 PRO 220 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 3kl2G1 PRO 220 HG2 0.06 0.21 -0.03 -0.04 2.03 2.23 3kl2G1 PRO 220 HG3 0.06 -0.01 0.02 -0.04 2.03 2.05 3kl2G1 PRO 220 HD2 0.12 -0.03 -0.80 -0.04 3.68 2.94 3kl2G1 PRO 220 HD3 0.14 0.26 -0.12 -0.04 3.65 3.88 3kl2G1 MET 221 H 0.01 0.35 -0.39 -0.55 8.47 7.89 3kl2G1 MET 221 HA -0.26 0.04 0.46 -0.75 4.52 4.01 3kl2G1 MET 221 HB2 -0.21 0.17 0.14 -0.04 2.15 2.22 3kl2G1 MET 221 HB3 -0.94 -0.07 0.02 -0.04 2.03 1.00 3kl2G1 MET 221 HG2 -0.18 -0.05 0.06 -0.04 2.63 2.42 3kl2G1 MET 221 HG3 -0.06 0.15 0.09 -0.04 2.56 2.70 3kl2G1 MET 221 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.03 3kl2G1 PHE 222 H -0.01 0.28 -0.28 -0.55 8.34 7.77 3kl2G1 PHE 222 HA -0.96 0.21 0.85 -0.75 4.62 3.97 3kl2G1 PHE 222 HB2 -0.17 -0.02 -0.10 -0.04 3.15 2.83 3kl2G1 PHE 222 HB3 -0.18 -0.00 -0.04 -0.04 3.06 2.79 3kl2G1 PHE 222 HD2 -0.23 0.13 -0.01 -0.04 7.28 7.13 3kl2G1 PHE 222 HE2 -0.04 -0.03 -0.02 -0.04 7.38 7.25 3kl2G1 PHE 222 HZ -0.04 -0.05 -0.03 -0.04 7.32 7.17 3kl2G1 SER 223 H 0.00 0.36 0.02 -0.55 8.46 8.29 3kl2G1 SER 223 HA 0.11 0.12 0.60 -0.75 4.49 4.56 3kl2G1 SER 223 HB2 -0.01 -0.02 -0.17 -0.04 3.95 3.71 3kl2G1 SER 223 HB3 -0.04 0.01 -0.42 -0.04 3.93 3.43 3kl2G1 VAL 224 H 0.05 0.69 0.33 -0.55 8.24 8.76 3kl2G1 VAL 224 HA 0.05 0.23 0.94 -0.75 4.13 4.59 3kl2G1 VAL 224 HB 0.04 -0.03 0.19 -0.04 2.12 2.29 3kl2G1 VAL 224 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.84 3kl2G1 VAL 224 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 3kl2G1 PRO 225 HA 0.09 0.03 0.52 -0.51 4.44 4.57 3kl2G1 PRO 225 HB2 0.07 -0.01 0.03 -0.04 2.28 2.33 3kl2G1 PRO 225 HB3 0.15 -0.05 0.04 -0.04 2.02 2.12 3kl2G1 PRO 225 HG2 0.09 0.08 -0.03 -0.04 2.03 2.13 3kl2G1 PRO 225 HG3 0.17 -0.02 -0.23 -0.04 2.03 1.92 3kl2G1 PRO 225 HD2 0.05 0.08 0.15 -0.04 3.68 3.92 3kl2G1 PRO 225 HD3 0.07 0.47 -0.07 -0.04 3.65 4.07 3kl2G1 MET 226 H 0.06 0.68 0.46 -0.55 8.47 9.12 3kl2G1 MET 226 HA 0.03 0.17 0.87 -0.75 4.52 4.84 3kl2G1 MET 226 HB2 0.03 -0.05 -0.08 -0.04 2.15 2.01 3kl2G1 MET 226 HB3 0.02 -0.08 0.07 -0.04 2.03 2.01 3kl2G1 MET 226 HG2 0.03 0.13 -0.63 -0.04 2.63 2.12 3kl2G1 MET 226 HG3 0.03 0.01 -0.11 -0.04 2.56 2.45 3kl2G1 MET 226 HE3 0.02 0.02 -0.14 -0.04 2.10 1.95 3kl2G1 THR 227 H 0.02 0.18 0.17 -0.55 8.28 8.10 3kl2G1 THR 227 HA 0.03 0.05 0.87 -0.75 4.39 4.59 3kl2G1 THR 227 HB 0.02 -0.04 0.16 -0.04 4.32 4.41 3kl2G1 THR 227 HG23 0.02 0.06 0.02 -0.04 1.22 1.27 3kl2G1 SER 228 H 0.02 0.17 0.10 -0.55 8.46 8.20 3kl2G1 SER 228 HA 0.01 0.14 0.46 -0.75 4.49 4.35 3kl2G1 SER 228 HB2 0.01 0.12 -0.05 -0.04 3.95 3.98 3kl2G1 SER 228 HB3 0.01 0.06 -0.00 -0.04 3.93 3.96 3kl2G1 ALA 229 H 0.01 0.08 -0.12 -0.55 8.40 7.82 3kl2G1 ALA 229 HA 0.01 0.13 0.36 -0.75 4.34 4.08 3kl2G1 ALA 229 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 3kl2G1 ASP 230 H 0.01 -0.01 -0.36 -0.55 8.40 7.49 3kl2G1 ASP 230 HA 0.01 0.10 0.35 -0.75 4.63 4.33 3kl2G1 ASP 230 HB2 0.02 0.07 0.12 -0.04 2.71 2.88 3kl2G1 ASP 230 HB3 0.01 0.12 -0.03 -0.04 2.70 2.76 3kl2G1 VAL 231 H 0.01 0.30 -0.23 -0.55 8.24 7.76 3kl2G1 VAL 231 HA 0.01 0.12 0.29 -0.75 4.13 3.79 3kl2G1 VAL 231 HB 0.01 -0.02 0.11 -0.04 2.12 2.17 3kl2G1 VAL 231 HG13 0.00 0.01 -0.19 -0.04 0.97 0.76 3kl2G1 VAL 231 HG23 0.02 0.04 -0.12 -0.04 0.95 0.84 3kl2G1 ILE 232 H 0.00 0.65 -0.02 -0.55 8.25 8.33 3kl2G1 ILE 232 HA -0.00 0.04 0.40 -0.75 4.18 3.86 3kl2G1 ILE 232 HB 0.00 0.04 0.12 -0.04 1.89 2.01 3kl2G1 ILE 232 HG12 -0.00 0.06 0.01 -0.04 1.49 1.51 3kl2G1 ILE 232 HG13 -0.00 -0.02 0.03 -0.04 1.21 1.17 3kl2G1 ILE 232 HG23 0.00 -0.01 -0.15 -0.04 0.93 0.74 3kl2G1 ILE 232 HD13 0.00 -0.06 -0.27 -0.04 0.88 0.52 3kl2G1 ALA 233 H 0.00 0.41 -0.32 -0.55 8.40 7.95 3kl2G1 ALA 233 HA 0.00 -0.02 0.25 -0.75 4.34 3.81 3kl2G1 ALA 233 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 3kl2G1 ALA 234 H 0.01 0.27 -0.41 -0.55 8.40 7.72 3kl2G1 ALA 234 HA 0.01 0.03 0.49 -0.75 4.34 4.11 3kl2G1 ALA 234 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 3kl2G1 LEU 235 H 0.00 0.54 -0.02 -0.55 8.37 8.35 3kl2G1 LEU 235 HA 0.00 0.04 0.44 -0.75 4.35 4.07 3kl2G1 LEU 235 HB2 -0.00 -0.02 0.04 -0.04 1.64 1.62 3kl2G1 LEU 235 HB3 -0.00 0.04 -0.13 -0.04 1.64 1.51 3kl2G1 LEU 235 HG -0.00 0.14 -0.19 -0.04 1.64 1.54 3kl2G1 LEU 235 HD13 -0.01 -0.05 -0.23 -0.04 0.93 0.61 3kl2G1 LEU 235 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 3kl2G1 GLU 236 H 0.00 0.65 -0.14 -0.55 8.60 8.56 3kl2G1 GLU 236 HA 0.00 0.09 0.50 -0.75 4.29 4.12 3kl2G1 GLU 236 HB2 0.00 0.10 0.04 -0.04 2.09 2.19 3kl2G1 GLU 236 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 3kl2G1 GLU 236 HG2 0.00 -0.04 0.00 -0.04 2.34 2.27 3kl2G1 GLU 236 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28