============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 16 0.900 7.553 -22.466 -5.343 -99.200 -91.000 PHE 24 1.000 -0.335 -28.641 6.632 -99.200 -91.000 PHE 28 1.000 -2.128 -22.584 5.875 -99.200 -91.000 PHE 38 1.000 -0.771 -21.688 12.043 -99.200 -91.000 TYR 46 0.840 11.912 -23.575 18.635 -99.200 -91.000 HIS 47 0.900 12.041 -28.728 17.025 -99.200 -91.000 TYR 49 0.840 13.049 -19.617 9.804 -99.200 -91.000 PHE 65 1.000 24.344 -16.744 5.281 -99.200 -91.000 TYR 69 0.840 24.589 -11.688 10.097 -99.200 -91.000 PHE 70 1.000 20.700 -8.057 3.872 -99.200 -91.000 HIS 75 0.900 15.404 -11.455 14.462 -99.200 -91.000 PHE 86 1.000 -2.235 -17.896 21.007 -99.200 -91.000 TRP 87 1.040 0.034 -20.993 17.663 -99.200 -91.000 TRP6 87 1.020 -2.263 -21.283 17.190 -99.200 -91.000 TYR 88 0.840 2.946 -26.991 20.378 -99.200 -91.000 TRP 92 1.040 7.698 -22.193 24.595 -99.200 -91.000 TRP6 92 1.020 9.468 -22.353 23.035 -99.200 -91.000 TYR 98 0.840 14.052 -32.581 16.541 -99.200 -91.000 TYR 105 0.840 14.443 -27.887 6.351 -99.200 -91.000 HIS 110 0.900 22.491 -27.822 13.735 -99.200 -91.000 HIS 123 0.900 19.613 -26.078 3.492 -99.200 -91.000 TYR 125 0.840 16.124 -18.864 -3.353 -99.200 -91.000 TYR 128 0.840 16.258 -16.106 6.927 -99.200 -91.000 PHE 157 1.000 7.367 -18.147 10.183 -99.200 -91.000 PHE 158 1.000 2.393 -17.497 9.559 -99.200 -91.000 PHE 160 1.000 9.917 -12.356 7.346 -99.200 -91.000 PHE 169 1.000 15.731 -8.437 3.059 -99.200 -91.000 TYR 173 0.840 18.731 -13.090 1.115 -99.200 -91.000 PHE 198 1.000 12.296 -24.650 -3.300 -99.200 -91.000 PHE 205 1.000 4.795 -27.829 5.066 -99.200 -91.000 HIS 214 0.900 -8.405 -39.235 12.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4fA1 PRO 10 HA -0.02 -0.05 0.16 -0.51 4.44 4.02 3k4fA1 PRO 10 HB2 -0.02 -0.07 -0.18 -0.04 2.28 1.96 3k4fA1 PRO 10 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 3k4fA1 PRO 10 HG2 -0.02 0.01 -0.12 -0.04 2.03 1.86 3k4fA1 PRO 10 HG3 -0.02 0.02 -0.02 -0.04 2.03 1.97 3k4fA1 PRO 10 HD2 -0.03 0.05 -0.18 -0.04 3.68 3.48 3k4fA1 PRO 10 HD3 -0.02 0.02 -0.02 -0.04 3.65 3.58 3k4fA1 GLN 11 H -0.02 0.09 0.07 -0.55 8.47 8.06 3k4fA1 GLN 11 HA -0.02 0.09 0.24 -0.75 4.36 3.92 3k4fA1 GLN 11 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.21 3k4fA1 GLN 11 HB3 -0.02 -0.04 0.07 -0.04 2.02 2.00 3k4fA1 GLN 11 HG2 -0.01 0.01 -0.00 -0.04 2.40 2.35 3k4fA1 GLN 11 HG3 -0.02 0.04 -0.01 -0.04 2.39 2.37 3k4fA1 GLN 11 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 3k4fA1 GLN 11 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 3k4fA1 ASP 12 H -0.02 -0.01 -0.11 -0.55 8.40 7.72 3k4fA1 ASP 12 HA -0.03 0.17 0.62 -0.75 4.63 4.63 3k4fA1 ASP 12 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.69 3k4fA1 ASP 12 HB3 -0.03 -0.13 -0.01 -0.04 2.70 2.49 3k4fA1 LEU 13 H -0.04 0.26 0.20 -0.55 8.37 8.25 3k4fA1 LEU 13 HA -0.06 0.14 0.36 -0.75 4.35 4.04 3k4fA1 LEU 13 HB2 -0.04 0.13 0.12 -0.04 1.64 1.81 3k4fA1 LEU 13 HB3 -0.06 -0.00 -0.07 -0.04 1.64 1.46 3k4fA1 LEU 13 HG -0.10 -0.08 -0.20 -0.04 1.64 1.22 3k4fA1 LEU 13 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 3k4fA1 LEU 13 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 3k4fA1 SER 14 H -0.06 0.13 -0.16 -0.55 8.46 7.82 3k4fA1 SER 14 HA -0.15 0.10 0.37 -0.75 4.49 4.06 3k4fA1 SER 14 HB2 0.00 0.04 0.01 -0.04 3.95 3.96 3k4fA1 SER 14 HB3 -0.03 0.11 0.12 -0.04 3.93 4.09 3k4fA1 GLU 15 H -0.04 0.09 -0.31 -0.55 8.60 7.79 3k4fA1 GLU 15 HA -0.02 0.07 0.54 -0.75 4.29 4.13 3k4fA1 GLU 15 HB2 -0.03 0.05 0.01 -0.04 2.09 2.09 3k4fA1 GLU 15 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.91 3k4fA1 GLU 15 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 3k4fA1 GLU 15 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.27 3k4fA1 ALA 16 H -0.05 0.54 -0.17 -0.55 8.40 8.17 3k4fA1 ALA 16 HA -0.04 0.05 0.47 -0.75 4.34 4.06 3k4fA1 ALA 16 HB3 -0.05 0.11 0.07 -0.04 1.41 1.51 3k4fA1 LEU 17 H -0.13 0.64 -0.13 -0.55 8.37 8.21 3k4fA1 LEU 17 HA -0.10 0.03 0.50 -0.75 4.35 4.03 3k4fA1 LEU 17 HB2 -0.45 0.08 0.09 -0.04 1.64 1.32 3k4fA1 LEU 17 HB3 -0.47 -0.04 -0.03 -0.04 1.64 1.06 3k4fA1 LEU 17 HG -0.17 0.11 -0.00 -0.04 1.64 1.53 3k4fA1 LEU 17 HD13 -0.45 -0.02 -0.14 -0.04 0.93 0.28 3k4fA1 LEU 17 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 3k4fA1 LYS 18 H -0.07 0.36 -0.25 -0.55 8.42 7.91 3k4fA1 LYS 18 HA 0.04 0.04 0.39 -0.75 4.32 4.03 3k4fA1 LYS 18 HB2 0.03 0.13 0.14 -0.04 1.87 2.13 3k4fA1 LYS 18 HB3 -0.01 0.05 0.11 -0.04 1.79 1.91 3k4fA1 LYS 18 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 3k4fA1 LYS 18 HG3 0.02 -0.01 0.01 -0.04 1.46 1.43 3k4fA1 LYS 18 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 3k4fA1 LYS 18 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3k4fA1 LYS 18 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 3k4fA1 LYS 18 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3k4fA1 GLU 19 H -0.04 0.57 -0.13 -0.55 8.60 8.45 3k4fA1 GLU 19 HA -0.03 0.02 0.47 -0.75 4.29 3.99 3k4fA1 GLU 19 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 3k4fA1 GLU 19 HB3 -0.03 0.14 0.17 -0.04 1.99 2.23 3k4fA1 GLU 19 HG2 -0.02 0.01 -0.02 -0.04 2.34 2.27 3k4fA1 GLU 19 HG3 -0.03 0.00 -0.29 -0.04 2.34 1.98 3k4fA1 ALA 20 H -0.06 0.45 -0.24 -0.55 8.40 8.00 3k4fA1 ALA 20 HA -0.05 0.03 0.43 -0.75 4.34 4.00 3k4fA1 ALA 20 HB3 -0.05 0.02 0.12 -0.04 1.41 1.45 3k4fA1 THR 21 H -0.12 0.44 -0.32 -0.55 8.28 7.73 3k4fA1 THR 21 HA -0.28 0.08 0.79 -0.75 4.39 4.23 3k4fA1 THR 21 HB -1.47 -0.11 0.11 -0.04 4.32 2.81 3k4fA1 THR 21 HG23 -0.15 0.00 -0.16 -0.04 1.22 0.86 3k4fA1 LYS 22 H -0.10 0.35 -0.45 -0.55 8.42 7.66 3k4fA1 LYS 22 HA -0.04 0.07 0.39 -0.75 4.32 3.98 3k4fA1 LYS 22 HB2 -0.04 0.27 0.21 -0.04 1.87 2.26 3k4fA1 LYS 22 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 3k4fA1 LYS 22 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 3k4fA1 LYS 22 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 3k4fA1 LYS 22 HD2 -0.02 0.03 0.05 -0.04 1.69 1.70 3k4fA1 LYS 22 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3k4fA1 LYS 22 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3k4fA1 LYS 22 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3k4fA1 GLU 23 H -0.05 0.21 -0.13 -0.55 8.60 8.08 3k4fA1 GLU 23 HA 0.00 0.10 0.42 -0.75 4.29 4.06 3k4fA1 GLU 23 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 3k4fA1 GLU 23 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 3k4fA1 GLU 23 HG2 -0.00 -0.02 -0.17 -0.04 2.34 2.11 3k4fA1 GLU 23 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 3k4fA1 VAL 24 H -0.08 0.17 -0.15 -0.55 8.24 7.62 3k4fA1 VAL 24 HA 0.03 0.06 0.47 -0.75 4.13 3.93 3k4fA1 VAL 24 HB 0.11 -0.01 0.00 -0.04 2.12 2.18 3k4fA1 VAL 24 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 3k4fA1 VAL 24 HG23 -0.31 0.03 0.07 -0.04 0.95 0.70 3k4fA1 HIS 25 H -0.01 0.47 -0.32 -0.55 8.41 8.02 3k4fA1 HIS 25 HA 0.30 0.02 0.54 -0.75 4.63 4.74 3k4fA1 HIS 25 HB2 -0.06 0.16 0.13 -0.04 3.26 3.45 3k4fA1 HIS 25 HB3 0.01 0.15 0.11 -0.04 3.20 3.43 3k4fA1 HIS 25 HD2 0.06 0.03 -0.10 -0.04 6.97 6.90 3k4fA1 HIS 25 HE1 0.09 0.00 -0.01 -0.04 7.75 7.78 3k4fA1 THR 26 H 0.07 0.37 -0.18 -0.55 8.28 8.00 3k4fA1 THR 26 HA -0.01 0.04 0.51 -0.75 4.39 4.18 3k4fA1 THR 26 HB 0.02 0.16 0.15 -0.04 4.32 4.60 3k4fA1 THR 26 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.15 3k4fA1 GLN 27 H 0.03 0.35 -0.19 -0.55 8.47 8.12 3k4fA1 GLN 27 HA 0.01 0.04 0.44 -0.75 4.36 4.10 3k4fA1 GLN 27 HB2 0.04 0.10 0.20 -0.04 2.15 2.44 3k4fA1 GLN 27 HB3 0.04 -0.03 -0.05 -0.04 2.02 1.94 3k4fA1 GLN 27 HG2 0.02 -0.01 0.03 -0.04 2.40 2.39 3k4fA1 GLN 27 HG3 0.02 0.04 0.02 -0.04 2.39 2.42 3k4fA1 GLN 27 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 3k4fA1 GLN 27 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 3k4fA1 ALA 28 H 0.02 0.41 -0.25 -0.55 8.40 8.04 3k4fA1 ALA 28 HA -0.02 -0.04 0.45 -0.75 4.34 3.98 3k4fA1 ALA 28 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 3k4fA1 GLU 29 H -0.12 0.44 -0.17 -0.55 8.60 8.20 3k4fA1 GLU 29 HA -0.08 0.01 0.42 -0.75 4.29 3.89 3k4fA1 GLU 29 HB2 -0.05 0.14 0.15 -0.04 2.09 2.29 3k4fA1 GLU 29 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 3k4fA1 GLU 29 HG2 -0.15 -0.05 0.02 -0.04 2.34 2.12 3k4fA1 GLU 29 HG3 -0.33 0.27 0.09 -0.04 2.34 2.33 3k4fA1 ASN 30 H -0.02 0.36 -0.35 -0.55 8.53 7.97 3k4fA1 ASN 30 HA 0.00 0.08 0.50 -0.75 4.76 4.58 3k4fA1 ASN 30 HB2 0.00 0.03 0.06 -0.04 2.88 2.93 3k4fA1 ASN 30 HB3 0.01 0.05 0.07 -0.04 2.79 2.87 3k4fA1 ASN 30 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 3k4fA1 ASN 30 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 3k4fA1 ALA 31 H -0.01 0.28 -0.44 -0.55 8.40 7.68 3k4fA1 ALA 31 HA 0.04 -0.00 0.37 -0.75 4.34 3.99 3k4fA1 ALA 31 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3k4fA1 GLU 32 H 0.08 0.14 0.18 -0.55 8.60 8.45 3k4fA1 GLU 32 HA 0.05 0.15 0.34 -0.75 4.29 4.08 3k4fA1 GLU 32 HB2 0.09 -0.04 0.18 -0.04 2.09 2.28 3k4fA1 GLU 32 HB3 0.07 0.04 0.01 -0.04 1.99 2.07 3k4fA1 GLU 32 HG2 0.04 0.04 0.07 -0.04 2.34 2.45 3k4fA1 GLU 32 HG3 0.04 0.01 0.11 -0.04 2.34 2.46 3k4fA1 PHE 33 H 0.27 0.12 -0.08 -0.55 8.34 8.09 3k4fA1 PHE 33 HA 0.10 0.10 0.47 -0.75 4.62 4.53 3k4fA1 PHE 33 HB2 0.17 0.07 0.13 -0.04 3.15 3.47 3k4fA1 PHE 33 HB3 0.23 -0.01 0.04 -0.04 3.06 3.27 3k4fA1 PHE 33 HD2 0.11 0.03 -0.18 -0.04 7.28 7.20 3k4fA1 PHE 33 HE2 0.09 -0.00 -0.06 -0.04 7.38 7.36 3k4fA1 PHE 33 HZ 0.20 0.03 -0.18 -0.04 7.32 7.32 3k4fA1 MET 34 H 0.14 0.11 -0.36 -0.55 8.47 7.81 3k4fA1 MET 34 HA 0.07 -0.02 0.41 -0.75 4.52 4.23 3k4fA1 MET 34 HB2 -0.02 0.25 0.05 -0.04 2.15 2.39 3k4fA1 MET 34 HB3 -0.05 -0.01 0.02 -0.04 2.03 1.96 3k4fA1 MET 34 HG2 -0.16 -0.21 -0.00 -0.04 2.63 2.21 3k4fA1 MET 34 HG3 -0.21 0.27 0.08 -0.04 2.56 2.66 3k4fA1 MET 34 HE3 -0.01 -0.04 -0.16 -0.04 2.10 1.84 3k4fA1 ARG 35 H 0.03 0.62 -0.13 -0.55 8.46 8.43 3k4fA1 ARG 35 HA 0.01 0.06 0.48 -0.75 4.34 4.14 3k4fA1 ARG 35 HB2 0.01 0.06 0.10 -0.04 1.90 2.04 3k4fA1 ARG 35 HB3 0.00 -0.06 -0.06 -0.04 1.80 1.65 3k4fA1 ARG 35 HG2 0.01 -0.06 0.01 -0.04 1.67 1.58 3k4fA1 ARG 35 HG3 0.01 0.17 -0.13 -0.04 1.67 1.68 3k4fA1 ARG 35 HD2 0.02 0.01 -0.14 -0.04 3.22 3.06 3k4fA1 ARG 35 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.08 3k4fA1 ASN 36 H -0.03 0.45 -0.23 -0.55 8.53 8.18 3k4fA1 ASN 36 HA -0.06 0.07 0.37 -0.75 4.76 4.39 3k4fA1 ASN 36 HB2 -0.20 0.05 0.13 -0.04 2.88 2.82 3k4fA1 ASN 36 HB3 -0.13 -0.04 -0.09 -0.04 2.79 2.49 3k4fA1 ASN 36 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 3k4fA1 ASN 36 HD22 -0.03 -0.07 -0.05 -0.04 7.74 7.54 3k4fA1 PHE 37 H -0.06 0.69 -0.05 -0.55 8.34 8.36 3k4fA1 PHE 37 HA -0.16 -0.09 0.36 -0.75 4.62 3.97 3k4fA1 PHE 37 HB2 -0.32 0.05 0.09 -0.04 3.15 2.92 3k4fA1 PHE 37 HB3 -0.04 0.08 0.10 -0.04 3.06 3.16 3k4fA1 PHE 37 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 3k4fA1 PHE 37 HE2 0.26 -0.03 -0.01 -0.04 7.38 7.57 3k4fA1 PHE 37 HZ 0.16 0.10 0.02 -0.04 7.32 7.55 3k4fA1 GLN 38 H 0.10 0.55 -0.22 -0.55 8.47 8.36 3k4fA1 GLN 38 HA 0.06 -0.01 0.36 -0.75 4.36 4.02 3k4fA1 GLN 38 HB2 0.07 0.23 0.18 -0.04 2.15 2.59 3k4fA1 GLN 38 HB3 0.02 0.07 0.02 -0.04 2.02 2.09 3k4fA1 GLN 38 HG2 0.02 -0.02 0.04 -0.04 2.40 2.40 3k4fA1 GLN 38 HG3 0.07 -0.06 0.09 -0.04 2.39 2.45 3k4fA1 GLN 38 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 3k4fA1 GLN 38 HE22 0.04 -0.03 0.01 -0.04 7.69 7.66 3k4fA1 LYS 39 H -0.06 0.28 -0.60 -0.55 8.42 7.49 3k4fA1 LYS 39 HA -0.06 0.13 0.81 -0.75 4.32 4.45 3k4fA1 LYS 39 HB2 -0.05 0.07 0.10 -0.04 1.87 1.95 3k4fA1 LYS 39 HB3 -0.05 -0.06 0.16 -0.04 1.79 1.81 3k4fA1 LYS 39 HG2 -0.02 0.05 -0.11 -0.04 1.46 1.34 3k4fA1 LYS 39 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.34 3k4fA1 LYS 39 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 3k4fA1 LYS 39 HD3 -0.03 0.08 0.03 -0.04 1.68 1.72 3k4fA1 LYS 39 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 3k4fA1 LYS 39 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3k4fA1 GLY 40 H -0.21 0.53 -0.27 -0.55 8.43 7.93 3k4fA1 GLY 40 HA2 -0.33 0.01 0.36 -0.51 4.01 3.53 3k4fA1 GLY 40 HA3 -0.17 0.04 0.39 -0.51 4.01 3.77 3k4fA1 GLN 41 H -0.16 0.59 -0.09 -0.55 8.47 8.26 3k4fA1 GLN 41 HA -0.08 0.20 0.61 -0.75 4.36 4.33 3k4fA1 GLN 41 HB2 -0.09 -0.05 0.01 -0.04 2.15 1.97 3k4fA1 GLN 41 HB3 -0.07 -0.08 0.12 -0.04 2.02 1.96 3k4fA1 GLN 41 HG2 -0.07 0.10 -0.17 -0.04 2.40 2.23 3k4fA1 GLN 41 HG3 -0.05 -0.08 -0.01 -0.04 2.39 2.21 3k4fA1 GLN 41 HE21 -0.05 -0.06 -0.04 -0.04 6.97 6.77 3k4fA1 GLN 41 HE22 -0.06 0.31 -0.10 -0.04 7.69 7.79 3k4fA1 VAL 42 H -0.19 0.08 -0.45 -0.55 8.24 7.14 3k4fA1 VAL 42 HA -0.05 -0.01 0.47 -0.75 4.13 3.78 3k4fA1 VAL 42 HB 0.06 -0.04 -0.01 -0.04 2.12 2.08 3k4fA1 VAL 42 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.66 3k4fA1 VAL 42 HG23 0.37 0.04 -0.09 -0.04 0.95 1.24 3k4fA1 THR 43 H 0.05 0.02 0.19 -0.55 8.28 8.00 3k4fA1 THR 43 HA 0.02 0.35 0.84 -0.75 4.39 4.84 3k4fA1 THR 43 HB 0.04 -0.06 0.19 -0.04 4.32 4.46 3k4fA1 THR 43 HG23 0.01 0.08 0.02 -0.04 1.22 1.29 3k4fA1 ARG 44 H 0.05 0.27 0.17 -0.55 8.46 8.39 3k4fA1 ARG 44 HA 0.00 0.11 0.47 -0.75 4.34 4.17 3k4fA1 ARG 44 HB2 0.09 -0.02 0.18 -0.04 1.90 2.11 3k4fA1 ARG 44 HB3 0.17 0.05 0.04 -0.04 1.80 2.02 3k4fA1 ARG 44 HG2 0.26 -0.00 0.07 -0.04 1.67 1.95 3k4fA1 ARG 44 HG3 0.12 0.06 0.12 -0.04 1.67 1.94 3k4fA1 ARG 44 HD2 0.16 -0.04 0.06 -0.04 3.22 3.36 3k4fA1 ARG 44 HD3 0.46 -0.03 0.04 -0.04 3.22 3.65 3k4fA1 ASP 45 H 0.04 0.13 -0.05 -0.55 8.40 7.98 3k4fA1 ASP 45 HA -0.01 0.13 0.46 -0.75 4.63 4.45 3k4fA1 ASP 45 HB2 0.05 -0.03 0.08 -0.04 2.71 2.77 3k4fA1 ASP 45 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 3k4fA1 GLY 46 H 0.09 0.05 -0.29 -0.55 8.43 7.73 3k4fA1 GLY 46 HA2 0.17 0.09 0.46 -0.51 4.01 4.21 3k4fA1 GLY 46 HA3 0.26 0.03 0.29 -0.51 4.01 4.08 3k4fA1 PHE 47 H 0.19 0.59 -0.11 -0.55 8.34 8.46 3k4fA1 PHE 47 HA 0.11 0.01 0.49 -0.75 4.62 4.48 3k4fA1 PHE 47 HB2 0.00 0.07 0.03 -0.04 3.15 3.21 3k4fA1 PHE 47 HB3 -0.40 0.10 0.11 -0.04 3.06 2.82 3k4fA1 PHE 47 HD2 -0.49 0.02 -0.08 -0.04 7.28 6.69 3k4fA1 PHE 47 HE2 0.28 0.06 -0.02 -0.04 7.38 7.65 3k4fA1 PHE 47 HZ 0.40 -0.02 -0.03 -0.04 7.32 7.63 3k4fA1 LYS 48 H -0.14 0.73 -0.04 -0.55 8.42 8.41 3k4fA1 LYS 48 HA -0.37 -0.00 0.47 -0.75 4.32 3.66 3k4fA1 LYS 48 HB2 -0.13 0.07 0.18 -0.04 1.87 1.95 3k4fA1 LYS 48 HB3 -0.23 -0.03 -0.03 -0.04 1.79 1.46 3k4fA1 LYS 48 HG2 -0.20 -0.08 0.01 -0.04 1.46 1.15 3k4fA1 LYS 48 HG3 -0.36 0.07 0.08 -0.04 1.46 1.21 3k4fA1 LYS 48 HD2 0.06 0.04 -0.03 -0.04 1.69 1.71 3k4fA1 LYS 48 HD3 -0.13 -0.10 -0.12 -0.04 1.68 1.29 3k4fA1 LYS 48 HE2 -1.16 -0.07 -0.07 -0.04 2.99 1.66 3k4fA1 LYS 48 HE3 -0.82 0.15 -0.20 -0.04 2.99 2.08 3k4fA1 LEU 49 H -0.03 0.47 -0.30 -0.55 8.37 7.96 3k4fA1 LEU 49 HA 0.04 0.03 0.41 -0.75 4.35 4.08 3k4fA1 LEU 49 HB2 -0.00 0.25 0.23 -0.04 1.64 2.08 3k4fA1 LEU 49 HB3 -0.12 -0.02 -0.01 -0.04 1.64 1.45 3k4fA1 LEU 49 HG 0.03 0.05 0.03 -0.04 1.64 1.71 3k4fA1 LEU 49 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 3k4fA1 LEU 49 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 3k4fA1 VAL 50 H -0.19 0.41 -0.24 -0.55 8.24 7.66 3k4fA1 VAL 50 HA -0.36 -0.00 0.52 -0.75 4.13 3.53 3k4fA1 VAL 50 HB -0.31 0.15 0.17 -0.04 2.12 2.08 3k4fA1 VAL 50 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.65 3k4fA1 VAL 50 HG23 -0.33 0.05 0.03 -0.04 0.95 0.66 3k4fA1 MET 51 H -0.42 0.63 -0.02 -0.55 8.47 8.11 3k4fA1 MET 51 HA -0.38 -0.03 0.41 -0.75 4.52 3.77 3k4fA1 MET 51 HB2 -0.24 0.12 0.14 -0.04 2.15 2.13 3k4fA1 MET 51 HB3 -0.15 -0.07 0.01 -0.04 2.03 1.78 3k4fA1 MET 51 HG2 -1.06 0.26 0.08 -0.04 2.63 1.88 3k4fA1 MET 51 HG3 -0.44 0.02 -0.00 -0.04 2.56 2.10 3k4fA1 MET 51 HE3 0.09 0.01 0.00 -0.04 2.10 2.15 3k4fA1 ALA 52 H -0.06 0.63 -0.22 -0.55 8.40 8.20 3k4fA1 ALA 52 HA -0.07 -0.00 0.49 -0.75 4.34 4.00 3k4fA1 ALA 52 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 3k4fA1 SER 53 H -0.10 0.50 -0.16 -0.55 8.46 8.15 3k4fA1 SER 53 HA 0.06 -0.02 0.45 -0.75 4.49 4.22 3k4fA1 SER 53 HB2 -0.27 0.12 0.20 -0.04 3.95 3.96 3k4fA1 SER 53 HB3 -0.20 -0.11 0.04 -0.04 3.93 3.62 3k4fA1 LEU 54 H -0.20 0.73 -0.04 -0.55 8.37 8.31 3k4fA1 LEU 54 HA -0.21 -0.03 0.36 -0.75 4.35 3.72 3k4fA1 LEU 54 HB2 -0.42 0.11 0.10 -0.04 1.64 1.39 3k4fA1 LEU 54 HB3 -0.36 -0.06 -0.02 -0.04 1.64 1.15 3k4fA1 LEU 54 HG -0.25 0.10 0.03 -0.04 1.64 1.47 3k4fA1 LEU 54 HD13 -0.64 -0.01 -0.12 -0.04 0.93 0.12 3k4fA1 LEU 54 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 3k4fA1 TYR 55 H -0.04 0.55 -0.28 -0.55 8.29 7.98 3k4fA1 TYR 55 HA -0.09 -0.06 0.43 -0.75 4.56 4.09 3k4fA1 TYR 55 HB2 -0.17 -0.00 0.06 -0.04 3.06 2.91 3k4fA1 TYR 55 HB3 -0.22 0.24 0.18 -0.04 2.98 3.14 3k4fA1 TYR 55 HD2 -0.41 0.03 -0.08 -0.04 7.15 6.66 3k4fA1 TYR 55 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 3k4fA1 HIS 56 H -0.01 0.57 -0.07 -0.55 8.41 8.35 3k4fA1 HIS 56 HA -0.31 0.00 0.40 -0.75 4.63 3.96 3k4fA1 HIS 56 HB2 0.01 0.13 0.19 -0.04 3.26 3.55 3k4fA1 HIS 56 HB3 0.05 -0.07 -0.02 -0.04 3.20 3.12 3k4fA1 HIS 56 HD2 0.12 0.05 -0.05 -0.04 6.97 7.04 3k4fA1 HIS 56 HE1 -0.17 0.04 -0.08 -0.04 7.75 7.50 3k4fA1 ILE 57 H -0.15 0.59 -0.15 -0.55 8.25 7.99 3k4fA1 ILE 57 HA -0.36 0.00 0.43 -0.75 4.18 3.50 3k4fA1 ILE 57 HB -0.46 0.10 0.13 -0.04 1.89 1.62 3k4fA1 ILE 57 HG12 -1.22 -0.07 -0.01 -0.04 1.49 0.15 3k4fA1 ILE 57 HG13 -0.34 0.05 0.06 -0.04 1.21 0.94 3k4fA1 ILE 57 HG23 -0.92 -0.02 -0.12 -0.04 0.93 -0.17 3k4fA1 ILE 57 HD13 -0.38 -0.02 -0.16 -0.04 0.88 0.28 3k4fA1 TYR 58 H -0.12 0.73 -0.07 -0.55 8.29 8.28 3k4fA1 TYR 58 HA -0.15 -0.03 0.45 -0.75 4.56 4.08 3k4fA1 TYR 58 HB2 -0.14 0.25 0.13 -0.04 3.06 3.26 3k4fA1 TYR 58 HB3 -0.05 -0.18 -0.03 -0.04 2.98 2.67 3k4fA1 TYR 58 HD2 -0.10 0.03 0.01 -0.04 7.15 7.04 3k4fA1 TYR 58 HE2 -0.24 0.02 -0.05 -0.04 6.85 6.53 3k4fA1 VAL 59 H -0.23 0.69 -0.12 -0.55 8.24 8.03 3k4fA1 VAL 59 HA -0.09 -0.03 0.51 -0.75 4.13 3.77 3k4fA1 VAL 59 HB -0.32 0.14 0.15 -0.04 2.12 2.05 3k4fA1 VAL 59 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.70 3k4fA1 VAL 59 HG23 -0.68 0.03 0.01 -0.04 0.95 0.27 3k4fA1 ALA 60 H -0.16 0.49 -0.15 -0.55 8.40 8.03 3k4fA1 ALA 60 HA -0.18 0.04 0.42 -0.75 4.34 3.88 3k4fA1 ALA 60 HB3 -0.40 0.04 0.13 -0.04 1.41 1.14 3k4fA1 LEU 61 H -0.19 0.64 0.00 -0.55 8.37 8.27 3k4fA1 LEU 61 HA -0.14 0.04 0.39 -0.75 4.35 3.89 3k4fA1 LEU 61 HB2 -0.21 0.05 0.08 -0.04 1.64 1.51 3k4fA1 LEU 61 HB3 -0.15 0.01 0.16 -0.04 1.64 1.62 3k4fA1 LEU 61 HG 0.07 -0.02 -0.27 -0.04 1.64 1.38 3k4fA1 LEU 61 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 3k4fA1 LEU 61 HD23 -0.35 -0.00 -0.07 -0.04 0.89 0.43 3k4fA1 GLU 62 H 0.05 0.66 -0.05 -0.55 8.60 8.72 3k4fA1 GLU 62 HA 0.16 -0.00 0.43 -0.75 4.29 4.13 3k4fA1 GLU 62 HB2 0.13 0.20 0.15 -0.04 2.09 2.53 3k4fA1 GLU 62 HB3 0.18 -0.05 0.11 -0.04 1.99 2.19 3k4fA1 GLU 62 HG2 0.42 0.01 0.03 -0.04 2.34 2.75 3k4fA1 GLU 62 HG3 0.35 0.05 0.10 -0.04 2.34 2.80 3k4fA1 GLU 63 H 0.01 0.38 -0.44 -0.55 8.60 8.00 3k4fA1 GLU 63 HA 0.04 0.03 0.65 -0.75 4.29 4.26 3k4fA1 GLU 63 HB2 0.05 0.16 0.15 -0.04 2.09 2.41 3k4fA1 GLU 63 HB3 0.07 0.12 0.16 -0.04 1.99 2.30 3k4fA1 GLU 63 HG2 0.07 -0.02 -0.16 -0.04 2.34 2.20 3k4fA1 GLU 63 HG3 0.04 -0.05 0.04 -0.04 2.34 2.34 3k4fA1 GLU 64 H -0.03 0.50 -0.07 -0.55 8.60 8.46 3k4fA1 GLU 64 HA -0.02 0.06 0.48 -0.75 4.29 4.06 3k4fA1 GLU 64 HB2 -0.10 0.10 0.16 -0.04 2.09 2.21 3k4fA1 GLU 64 HB3 -0.08 -0.09 0.09 -0.04 1.99 1.88 3k4fA1 GLU 64 HG2 -0.10 0.24 0.04 -0.04 2.34 2.47 3k4fA1 GLU 64 HG3 -0.09 0.14 -0.04 -0.04 2.34 2.31 3k4fA1 ILE 65 H -0.04 0.52 -0.08 -0.55 8.25 8.11 3k4fA1 ILE 65 HA -0.41 0.05 0.40 -0.75 4.18 3.47 3k4fA1 ILE 65 HB 0.14 -0.00 0.11 -0.04 1.89 2.09 3k4fA1 ILE 65 HG12 -0.41 -0.01 -0.06 -0.04 1.49 0.96 3k4fA1 ILE 65 HG13 -0.06 0.16 -0.02 -0.04 1.21 1.25 3k4fA1 ILE 65 HG23 0.42 -0.00 -0.20 -0.04 0.93 1.10 3k4fA1 ILE 65 HD13 0.51 -0.04 -0.13 -0.04 0.88 1.18 3k4fA1 GLU 66 H 0.04 0.40 -0.28 -0.55 8.60 8.21 3k4fA1 GLU 66 HA -0.01 -0.00 0.41 -0.75 4.29 3.93 3k4fA1 GLU 66 HB2 0.03 0.17 0.15 -0.04 2.09 2.40 3k4fA1 GLU 66 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 3k4fA1 GLU 66 HG2 0.12 0.20 0.15 -0.04 2.34 2.76 3k4fA1 GLU 66 HG3 0.07 -0.05 0.07 -0.04 2.34 2.39 3k4fA1 ARG 67 H -0.03 0.29 -0.41 -0.55 8.46 7.76 3k4fA1 ARG 67 HA -0.03 0.03 0.56 -0.75 4.34 4.15 3k4fA1 ARG 67 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 3k4fA1 ARG 67 HB3 -0.03 0.15 0.11 -0.04 1.80 2.00 3k4fA1 ARG 67 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 3k4fA1 ARG 67 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 3k4fA1 ARG 67 HD2 -0.01 0.18 -0.03 -0.04 3.22 3.32 3k4fA1 ARG 67 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 3k4fA1 ASN 68 H -0.11 0.39 -0.27 -0.55 8.53 7.99 3k4fA1 ASN 68 HA -0.04 0.11 0.85 -0.75 4.76 4.93 3k4fA1 ASN 68 HB2 -0.18 0.07 0.10 -0.04 2.88 2.83 3k4fA1 ASN 68 HB3 -0.02 -0.15 0.17 -0.04 2.79 2.75 3k4fA1 ASN 68 HD21 -0.04 0.51 0.18 -0.04 7.03 7.64 3k4fA1 ASN 68 HD22 -0.11 0.12 0.09 -0.04 7.74 7.80 3k4fA1 LYS 69 H -0.14 0.26 -0.31 -0.55 8.42 7.68 3k4fA1 LYS 69 HA -0.14 0.04 0.27 -0.75 4.32 3.74 3k4fA1 LYS 69 HB2 -1.44 -0.05 0.04 -0.04 1.87 0.38 3k4fA1 LYS 69 HB3 -0.59 0.08 0.04 -0.04 1.79 1.29 3k4fA1 LYS 69 HG2 -0.18 0.24 0.05 -0.04 1.46 1.52 3k4fA1 LYS 69 HG3 -0.25 -0.04 -0.13 -0.04 1.46 0.99 3k4fA1 LYS 69 HD2 -0.31 -0.06 -0.02 -0.04 1.69 1.26 3k4fA1 LYS 69 HD3 -0.15 -0.06 0.05 -0.04 1.68 1.48 3k4fA1 LYS 69 HE2 -0.05 0.15 0.07 -0.04 2.99 3.12 3k4fA1 LYS 69 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.85 3k4fA1 GLU 70 H -0.09 0.09 -0.27 -0.55 8.60 7.79 3k4fA1 GLU 70 HA -0.06 0.14 0.61 -0.75 4.29 4.23 3k4fA1 GLU 70 HB2 -0.03 0.01 0.00 -0.04 2.09 2.02 3k4fA1 GLU 70 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 3k4fA1 GLU 70 HG2 -0.08 -0.03 -0.02 -0.04 2.34 2.17 3k4fA1 GLU 70 HG3 -0.04 0.02 0.01 -0.04 2.34 2.30 3k4fA1 SER 71 H -0.01 0.11 -0.21 -0.55 8.46 7.80 3k4fA1 SER 71 HA 0.01 0.11 0.36 -0.75 4.49 4.21 3k4fA1 SER 71 HB2 0.01 0.06 0.14 -0.04 3.95 4.11 3k4fA1 SER 71 HB3 0.05 0.14 0.15 -0.04 3.93 4.23 3k4fA1 PRO 72 HA 0.01 0.13 0.47 -0.51 4.44 4.54 3k4fA1 PRO 72 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 3k4fA1 PRO 72 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 3k4fA1 PRO 72 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 3k4fA1 PRO 72 HG3 0.00 0.09 0.14 -0.04 2.03 2.22 3k4fA1 PRO 72 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 3k4fA1 PRO 72 HD3 0.01 0.18 0.24 -0.04 3.65 4.04 3k4fA1 VAL 73 H 0.05 0.03 -0.42 -0.55 8.24 7.35 3k4fA1 VAL 73 HA 0.05 0.17 0.59 -0.75 4.13 4.18 3k4fA1 VAL 73 HB 0.08 -0.01 0.09 -0.04 2.12 2.24 3k4fA1 VAL 73 HG13 0.04 -0.00 0.00 -0.04 0.97 0.96 3k4fA1 VAL 73 HG23 0.09 -0.01 -0.27 -0.04 0.95 0.72 3k4fA1 PHE 74 H 0.14 0.30 -0.20 -0.55 8.34 8.03 3k4fA1 PHE 74 HA 0.04 0.13 0.81 -0.75 4.62 4.85 3k4fA1 PHE 74 HB2 0.05 -0.02 -0.19 -0.04 3.15 2.95 3k4fA1 PHE 74 HB3 0.02 0.28 -0.06 -0.04 3.06 3.26 3k4fA1 PHE 74 HD2 0.11 0.03 -0.22 -0.04 7.28 7.16 3k4fA1 PHE 74 HE2 0.31 -0.05 -0.29 -0.04 7.38 7.31 3k4fA1 PHE 74 HZ 0.39 -0.04 -0.11 -0.04 7.32 7.52 3k4fA1 ALA 75 H 0.09 0.60 0.10 -0.55 8.40 8.64 3k4fA1 ALA 75 HA 0.06 0.09 0.32 -0.75 4.34 4.06 3k4fA1 ALA 75 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.28 3k4fA1 PRO 76 HA -0.12 0.07 0.52 -0.51 4.44 4.39 3k4fA1 PRO 76 HB2 -0.13 0.11 -0.09 -0.04 2.28 2.12 3k4fA1 PRO 76 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.93 3k4fA1 PRO 76 HG2 -0.05 0.07 -0.05 -0.04 2.03 1.96 3k4fA1 PRO 76 HG3 -0.05 -0.01 -0.00 -0.04 2.03 1.92 3k4fA1 PRO 76 HD2 -0.06 0.07 -0.40 -0.04 3.68 3.25 3k4fA1 PRO 76 HD3 -0.03 0.06 -0.01 -0.04 3.65 3.62 3k4fA1 VAL 77 H -0.34 0.54 -0.24 -0.55 8.24 7.65 3k4fA1 VAL 77 HA -0.19 0.16 0.78 -0.75 4.13 4.13 3k4fA1 VAL 77 HB -0.58 -0.10 0.11 -0.04 2.12 1.51 3k4fA1 VAL 77 HG13 -0.45 0.01 -0.25 -0.04 0.97 0.24 3k4fA1 VAL 77 HG23 -0.94 -0.00 -0.04 -0.04 0.95 -0.07 3k4fA1 TYR 78 H -0.14 0.45 -0.46 -0.55 8.29 7.59 3k4fA1 TYR 78 HA 0.18 -0.03 0.56 -0.75 4.56 4.52 3k4fA1 TYR 78 HB2 0.15 0.03 -0.01 -0.04 3.06 3.19 3k4fA1 TYR 78 HB3 -0.09 0.20 0.23 -0.04 2.98 3.28 3k4fA1 TYR 78 HD2 0.16 0.02 -0.03 -0.04 7.15 7.27 3k4fA1 TYR 78 HE2 0.07 -0.04 -0.07 -0.04 6.85 6.77 3k4fA1 PHE 79 H 0.19 0.24 0.02 -0.55 8.34 8.24 3k4fA1 PHE 79 HA -0.10 0.21 0.77 -0.75 4.62 4.75 3k4fA1 PHE 79 HB2 0.28 0.04 0.07 -0.04 3.15 3.50 3k4fA1 PHE 79 HB3 0.19 -0.15 0.07 -0.04 3.06 3.14 3k4fA1 PHE 79 HD2 0.19 0.01 -0.16 -0.04 7.28 7.28 3k4fA1 PHE 79 HE2 -0.10 0.01 -0.03 -0.04 7.38 7.22 3k4fA1 PHE 79 HZ -0.11 0.01 -0.06 -0.04 7.32 7.12 3k4fA1 PRO 80 HA -0.04 0.05 0.39 -0.51 4.44 4.32 3k4fA1 PRO 80 HB2 -0.14 0.05 -0.02 -0.04 2.28 2.13 3k4fA1 PRO 80 HB3 -0.22 0.06 0.05 -0.04 2.02 1.87 3k4fA1 PRO 80 HG2 -0.20 -0.04 0.09 -0.04 2.03 1.84 3k4fA1 PRO 80 HG3 -0.46 0.12 0.02 -0.04 2.03 1.67 3k4fA1 PRO 80 HD2 -0.42 0.19 0.05 -0.04 3.68 3.46 3k4fA1 PRO 80 HD3 -1.72 0.18 -0.24 -0.04 3.65 1.82 3k4fA1 GLU 81 H -0.04 0.18 -0.07 -0.55 8.60 8.13 3k4fA1 GLU 81 HA 0.09 0.10 0.33 -0.75 4.29 4.04 3k4fA1 GLU 81 HB2 0.04 0.00 0.05 -0.04 2.09 2.14 3k4fA1 GLU 81 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 3k4fA1 GLU 81 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 3k4fA1 GLU 81 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 3k4fA1 GLU 82 H 0.07 0.04 -0.30 -0.55 8.60 7.86 3k4fA1 GLU 82 HA -0.07 0.06 0.33 -0.75 4.29 3.85 3k4fA1 GLU 82 HB2 -0.09 0.02 -0.01 -0.04 2.09 1.97 3k4fA1 GLU 82 HB3 -0.74 -0.01 -0.09 -0.04 1.99 1.11 3k4fA1 GLU 82 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 3k4fA1 GLU 82 HG3 -0.00 0.14 -0.04 -0.04 2.34 2.40 3k4fA1 LEU 83 H -0.01 0.18 -0.30 -0.55 8.37 7.70 3k4fA1 LEU 83 HA 0.09 0.23 0.79 -0.75 4.35 4.70 3k4fA1 LEU 83 HB2 -0.35 0.19 0.07 -0.04 1.64 1.50 3k4fA1 LEU 83 HB3 -0.99 -0.08 -0.06 -0.04 1.64 0.47 3k4fA1 LEU 83 HG -0.46 -0.07 -0.23 -0.04 1.64 0.83 3k4fA1 LEU 83 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.62 3k4fA1 LEU 83 HD23 -0.40 0.01 -0.11 -0.04 0.89 0.35 3k4fA1 HIS 84 H 0.19 0.46 0.12 -0.55 8.41 8.63 3k4fA1 HIS 84 HA 0.18 -0.08 0.30 -0.75 4.63 4.28 3k4fA1 HIS 84 HB2 0.07 -0.15 0.12 -0.04 3.26 3.27 3k4fA1 HIS 84 HB3 0.04 0.14 0.24 -0.04 3.20 3.57 3k4fA1 HIS 84 HD2 0.01 -0.24 -0.10 -0.04 6.97 6.59 3k4fA1 HIS 84 HE1 -0.02 0.04 -0.00 -0.04 7.75 7.72 3k4fA1 ARG 85 H -0.01 -0.01 0.23 -0.55 8.46 8.11 3k4fA1 ARG 85 HA -0.37 0.29 0.95 -0.75 4.34 4.46 3k4fA1 ARG 85 HB2 -1.33 -0.05 0.05 -0.04 1.90 0.52 3k4fA1 ARG 85 HB3 -0.37 -0.05 0.05 -0.04 1.80 1.39 3k4fA1 ARG 85 HG2 -0.16 0.32 -0.11 -0.04 1.67 1.67 3k4fA1 ARG 85 HG3 -0.42 -0.05 -0.04 -0.04 1.67 1.12 3k4fA1 ARG 85 HD2 -1.33 0.05 -0.04 -0.04 3.22 1.87 3k4fA1 ARG 85 HD3 -0.66 -0.12 0.06 -0.04 3.22 2.46 3k4fA1 LYS 86 H 0.02 0.06 0.10 -0.55 8.42 8.05 3k4fA1 LYS 86 HA 0.02 0.11 0.33 -0.75 4.32 4.03 3k4fA1 LYS 86 HB2 0.09 0.06 0.05 -0.04 1.87 2.02 3k4fA1 LYS 86 HB3 0.12 -0.02 0.08 -0.04 1.79 1.92 3k4fA1 LYS 86 HG2 0.14 -0.02 -0.18 -0.04 1.46 1.36 3k4fA1 LYS 86 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 3k4fA1 LYS 86 HD2 0.05 0.04 -0.03 -0.04 1.69 1.70 3k4fA1 LYS 86 HD3 0.06 0.03 -0.03 -0.04 1.68 1.70 3k4fA1 LYS 86 HE2 0.10 -0.06 -0.06 -0.04 2.99 2.93 3k4fA1 LYS 86 HE3 0.12 -0.00 -0.09 -0.04 2.99 2.98 3k4fA1 ALA 87 H 0.13 0.13 -0.16 -0.55 8.40 7.96 3k4fA1 ALA 87 HA 0.07 0.08 0.33 -0.75 4.34 4.06 3k4fA1 ALA 87 HB3 0.12 0.04 -0.00 -0.04 1.41 1.53 3k4fA1 ALA 88 H -0.12 0.15 -0.35 -0.55 8.40 7.53 3k4fA1 ALA 88 HA -0.08 0.04 0.40 -0.75 4.34 3.96 3k4fA1 ALA 88 HB3 -0.16 0.04 -0.12 -0.04 1.41 1.12 3k4fA1 LEU 89 H -0.05 0.56 -0.18 -0.55 8.37 8.15 3k4fA1 LEU 89 HA -0.07 -0.03 0.46 -0.75 4.35 3.95 3k4fA1 LEU 89 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 3k4fA1 LEU 89 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 3k4fA1 LEU 89 HG -0.11 0.02 -0.02 -0.04 1.64 1.49 3k4fA1 LEU 89 HD13 -0.17 -0.03 -0.29 -0.04 0.93 0.40 3k4fA1 LEU 89 HD23 -0.56 0.01 -0.00 -0.04 0.89 0.30 3k4fA1 GLU 90 H -0.06 0.57 -0.07 -0.55 8.60 8.49 3k4fA1 GLU 90 HA -0.93 0.03 0.50 -0.75 4.29 3.14 3k4fA1 GLU 90 HB2 -0.03 0.13 0.14 -0.04 2.09 2.29 3k4fA1 GLU 90 HB3 -0.07 -0.02 -0.01 -0.04 1.99 1.85 3k4fA1 GLU 90 HG2 0.41 -0.02 -0.00 -0.04 2.34 2.69 3k4fA1 GLU 90 HG3 0.23 0.12 0.02 -0.04 2.34 2.67 3k4fA1 GLN 91 H -0.13 0.46 -0.17 -0.55 8.47 8.08 3k4fA1 GLN 91 HA -0.14 0.06 0.42 -0.75 4.36 3.95 3k4fA1 GLN 91 HB2 -0.07 0.14 0.17 -0.04 2.15 2.36 3k4fA1 GLN 91 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.90 3k4fA1 GLN 91 HG2 -0.05 0.20 0.11 -0.04 2.40 2.63 3k4fA1 GLN 91 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 3k4fA1 GLN 91 HE21 0.01 0.00 -0.01 -0.04 6.97 6.92 3k4fA1 GLN 91 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 3k4fA1 ASP 92 H -0.09 0.42 -0.21 -0.55 8.40 7.97 3k4fA1 ASP 92 HA 0.05 -0.10 0.49 -0.75 4.63 4.32 3k4fA1 ASP 92 HB2 0.08 0.13 0.14 -0.04 2.71 3.02 3k4fA1 ASP 92 HB3 0.44 0.15 0.02 -0.04 2.70 3.26 3k4fA1 LEU 93 H -0.30 0.62 -0.09 -0.55 8.37 8.06 3k4fA1 LEU 93 HA 0.24 0.02 0.48 -0.75 4.35 4.33 3k4fA1 LEU 93 HB2 -1.12 0.09 0.14 -0.04 1.64 0.70 3k4fA1 LEU 93 HB3 -0.30 -0.04 -0.02 -0.04 1.64 1.23 3k4fA1 LEU 93 HG -0.23 0.12 0.01 -0.04 1.64 1.50 3k4fA1 LEU 93 HD13 -0.50 -0.00 -0.06 -0.04 0.93 0.33 3k4fA1 LEU 93 HD23 0.07 -0.02 -0.18 -0.04 0.89 0.72 3k4fA1 ALA 94 H -0.66 0.52 -0.21 -0.55 8.40 7.50 3k4fA1 ALA 94 HA -0.14 0.17 0.46 -0.75 4.34 4.08 3k4fA1 ALA 94 HB3 -0.19 0.03 0.05 -0.04 1.41 1.26 3k4fA1 PHE 95 H 0.03 0.24 -0.39 -0.55 8.34 7.67 3k4fA1 PHE 95 HA -0.13 0.08 0.57 -0.75 4.62 4.38 3k4fA1 PHE 95 HB2 -0.21 -0.05 0.01 -0.04 3.15 2.87 3k4fA1 PHE 95 HB3 -0.32 0.10 0.15 -0.04 3.06 2.95 3k4fA1 PHE 95 HD2 -1.03 0.01 -0.10 -0.04 7.28 6.13 3k4fA1 PHE 95 HE2 -1.11 -0.03 -0.03 -0.04 7.38 6.16 3k4fA1 PHE 95 HZ -0.42 -0.01 0.03 -0.04 7.32 6.88 3k4fA1 TRP 96 H 0.24 0.44 0.05 -0.55 7.97 8.15 3k4fA1 TRP 96 HA -0.21 0.07 0.43 -0.75 4.62 4.16 3k4fA1 TRP 96 HB2 0.17 -0.01 0.17 -0.04 3.23 3.51 3k4fA1 TRP 96 HB3 -0.07 -0.04 0.02 -0.04 3.23 3.10 3k4fA1 TRP 96 HD1 0.21 -0.03 -0.10 -0.04 7.22 7.26 3k4fA1 TRP 96 HE1 0.44 0.39 0.16 -0.04 10.20 11.15 3k4fA1 TRP 96 HE3 -0.01 0.02 0.06 -0.04 7.59 7.62 3k4fA1 TRP 96 HZ2 0.15 -0.01 -0.05 -0.04 7.44 7.49 3k4fA1 TRP 96 HZ3 0.09 -0.00 0.02 -0.04 7.13 7.19 3k4fA1 TRP 96 HH2 0.06 0.03 -0.04 -0.04 7.19 7.19 3k4fA1 TYR 97 H 0.35 0.72 0.04 -0.55 8.29 8.84 3k4fA1 TYR 97 HA 0.12 0.17 0.82 -0.75 4.56 4.92 3k4fA1 TYR 97 HB2 0.25 0.10 0.08 -0.04 3.06 3.45 3k4fA1 TYR 97 HB3 0.18 -0.08 0.02 -0.04 2.98 3.06 3k4fA1 TYR 97 HD2 0.13 -0.01 -0.04 -0.04 7.15 7.19 3k4fA1 TYR 97 HE2 0.04 0.04 -0.03 -0.04 6.85 6.86 3k4fA1 GLY 98 H 0.11 0.16 -0.37 -0.55 8.43 7.79 3k4fA1 GLY 98 HA2 0.04 0.16 0.32 -0.51 4.01 4.02 3k4fA1 GLY 98 HA3 0.09 0.06 0.57 -0.51 4.01 4.21 3k4fA1 PRO 99 HA 0.21 0.08 0.44 -0.51 4.44 4.66 3k4fA1 PRO 99 HB2 0.05 0.02 0.03 -0.04 2.28 2.34 3k4fA1 PRO 99 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 3k4fA1 PRO 99 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 3k4fA1 PRO 99 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 3k4fA1 PRO 99 HD2 0.06 0.11 0.22 -0.04 3.68 4.03 3k4fA1 PRO 99 HD3 0.05 0.16 0.24 -0.04 3.65 4.05 3k4fA1 ARG 100 H 0.10 0.22 -0.25 -0.55 8.46 7.97 3k4fA1 ARG 100 HA -0.08 0.14 0.60 -0.75 4.34 4.25 3k4fA1 ARG 100 HB2 0.04 0.11 0.03 -0.04 1.90 2.04 3k4fA1 ARG 100 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.84 3k4fA1 ARG 100 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 3k4fA1 ARG 100 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 3k4fA1 ARG 100 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 3k4fA1 ARG 100 HD3 0.02 0.04 -0.00 -0.04 3.22 3.24 3k4fA1 TRP 101 H 0.28 0.41 -0.68 -0.55 7.97 7.43 3k4fA1 TRP 101 HA 0.03 0.07 0.07 -0.75 4.62 4.04 3k4fA1 TRP 101 HB2 -0.07 -0.06 -0.14 -0.04 3.23 2.92 3k4fA1 TRP 101 HB3 0.07 0.29 -0.13 -0.04 3.23 3.42 3k4fA1 TRP 101 HD1 -0.00 0.23 0.04 -0.04 7.22 7.45 3k4fA1 TRP 101 HE1 -0.03 -0.00 0.00 -0.04 10.20 10.13 3k4fA1 TRP 101 HE3 -0.43 0.01 -0.30 -0.04 7.59 6.82 3k4fA1 TRP 101 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 3k4fA1 TRP 101 HZ3 -1.45 0.01 -0.08 -0.04 7.13 5.56 3k4fA1 TRP 101 HH2 -0.15 -0.02 -0.03 -0.04 7.19 6.95 3k4fA1 GLN 102 H -1.36 0.14 -0.22 -0.55 8.47 6.49 3k4fA1 GLN 102 HA -0.64 0.07 0.27 -0.75 4.36 3.31 3k4fA1 GLN 102 HB2 -2.01 -0.02 0.05 -0.04 2.15 0.12 3k4fA1 GLN 102 HB3 -0.70 0.03 -0.06 -0.04 2.02 1.25 3k4fA1 GLN 102 HG2 -0.36 0.04 0.03 -0.04 2.40 2.07 3k4fA1 GLN 102 HG3 -0.71 -0.02 0.01 -0.04 2.39 1.64 3k4fA1 GLN 102 HE21 -0.09 -0.01 -0.03 -0.04 6.97 6.80 3k4fA1 GLN 102 HE22 -0.10 0.01 -0.03 -0.04 7.69 7.54 3k4fA1 GLU 103 H -0.27 0.26 -0.33 -0.55 8.60 7.71 3k4fA1 GLU 103 HA -0.12 0.10 0.66 -0.75 4.29 4.17 3k4fA1 GLU 103 HB2 -0.08 0.12 0.09 -0.04 2.09 2.18 3k4fA1 GLU 103 HB3 -0.06 -0.02 0.02 -0.04 1.99 1.88 3k4fA1 GLU 103 HG2 -0.11 0.00 -0.02 -0.04 2.34 2.17 3k4fA1 GLU 103 HG3 -0.19 -0.10 -0.05 -0.04 2.34 1.96 3k4fA1 VAL 104 H -0.06 0.29 -0.10 -0.55 8.24 7.83 3k4fA1 VAL 104 HA 0.02 0.14 0.55 -0.75 4.13 4.08 3k4fA1 VAL 104 HB 0.12 -0.04 0.03 -0.04 2.12 2.19 3k4fA1 VAL 104 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 3k4fA1 VAL 104 HG23 0.18 0.04 -0.16 -0.04 0.95 0.98 3k4fA1 ILE 105 H -0.13 0.37 -0.03 -0.55 8.25 7.91 3k4fA1 ILE 105 HA -0.39 0.02 0.39 -0.75 4.18 3.44 3k4fA1 ILE 105 HB -0.19 0.02 0.00 -0.04 1.89 1.68 3k4fA1 ILE 105 HG12 -0.14 0.15 0.05 -0.04 1.49 1.50 3k4fA1 ILE 105 HG13 -0.00 0.01 -0.10 -0.04 1.21 1.08 3k4fA1 ILE 105 HG23 -0.87 0.02 0.02 -0.04 0.93 0.05 3k4fA1 ILE 105 HD13 -0.17 -0.03 -0.06 -0.04 0.88 0.57 3k4fA1 PRO 106 HA 0.07 0.10 0.45 -0.51 4.44 4.55 3k4fA1 PRO 106 HB2 0.04 -0.09 -0.04 -0.04 2.28 2.15 3k4fA1 PRO 106 HB3 0.07 0.07 0.09 -0.04 2.02 2.20 3k4fA1 PRO 106 HG2 0.07 -0.04 0.07 -0.04 2.03 2.10 3k4fA1 PRO 106 HG3 0.11 0.03 0.06 -0.04 2.03 2.20 3k4fA1 PRO 106 HD2 -0.08 0.03 0.20 -0.04 3.68 3.79 3k4fA1 PRO 106 HD3 0.15 0.20 0.19 -0.04 3.65 4.14 3k4fA1 TYR 107 H 0.08 0.20 0.03 -0.55 8.29 8.05 3k4fA1 TYR 107 HA -0.27 0.07 0.66 -0.75 4.56 4.28 3k4fA1 TYR 107 HB2 -0.18 0.15 -0.13 -0.04 3.06 2.86 3k4fA1 TYR 107 HB3 -0.11 0.00 0.15 -0.04 2.98 2.98 3k4fA1 TYR 107 HD2 -0.56 0.03 0.01 -0.04 7.15 6.58 3k4fA1 TYR 107 HE2 -0.18 -0.01 -0.13 -0.04 6.85 6.49 3k4fA1 THR 108 H -0.15 0.11 0.02 -0.55 8.28 7.72 3k4fA1 THR 108 HA -0.14 0.26 0.51 -0.75 4.39 4.27 3k4fA1 THR 108 HB -0.09 0.06 0.11 -0.04 4.32 4.36 3k4fA1 THR 108 HG23 -0.04 0.04 -0.06 -0.04 1.22 1.12 3k4fA1 PRO 109 HA -0.17 0.10 0.44 -0.51 4.44 4.29 3k4fA1 PRO 109 HB2 -0.08 0.00 0.08 -0.04 2.28 2.25 3k4fA1 PRO 109 HB3 -0.08 0.07 0.09 -0.04 2.02 2.06 3k4fA1 PRO 109 HG2 -0.06 0.09 0.10 -0.04 2.03 2.12 3k4fA1 PRO 109 HG3 -0.08 0.09 0.11 -0.04 2.03 2.12 3k4fA1 PRO 109 HD2 -0.09 0.11 0.23 -0.04 3.68 3.90 3k4fA1 PRO 109 HD3 -0.11 0.23 0.21 -0.04 3.65 3.95 3k4fA1 ALA 110 H -0.10 0.15 -0.18 -0.55 8.40 7.72 3k4fA1 ALA 110 HA -0.06 0.10 0.44 -0.75 4.34 4.06 3k4fA1 ALA 110 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 3k4fA1 MET 111 H -0.16 0.13 -0.21 -0.55 8.47 7.69 3k4fA1 MET 111 HA -0.04 0.08 0.59 -0.75 4.52 4.40 3k4fA1 MET 111 HB2 -0.31 0.12 0.08 -0.04 2.15 2.00 3k4fA1 MET 111 HB3 0.00 0.04 0.04 -0.04 2.03 2.07 3k4fA1 MET 111 HG2 -0.07 0.02 0.06 -0.04 2.63 2.60 3k4fA1 MET 111 HG3 -0.11 -0.10 0.05 -0.04 2.56 2.35 3k4fA1 MET 111 HE3 -0.04 0.02 -0.05 -0.04 2.10 2.00 3k4fA1 GLN 112 H -0.38 0.55 -0.13 -0.55 8.47 7.97 3k4fA1 GLN 112 HA -0.20 0.03 0.33 -0.75 4.36 3.76 3k4fA1 GLN 112 HB2 -0.24 0.12 0.13 -0.04 2.15 2.12 3k4fA1 GLN 112 HB3 -0.18 -0.02 -0.03 -0.04 2.02 1.75 3k4fA1 GLN 112 HG2 -1.08 -0.01 -0.09 -0.04 2.40 1.18 3k4fA1 GLN 112 HG3 -1.00 0.14 -0.26 -0.04 2.39 1.23 3k4fA1 GLN 112 HE21 -0.11 0.00 -0.03 -0.04 6.97 6.79 3k4fA1 GLN 112 HE22 -0.13 -0.02 -0.04 -0.04 7.69 7.45 3k4fA1 ARG 113 H -0.08 0.55 -0.11 -0.55 8.46 8.26 3k4fA1 ARG 113 HA -0.01 0.03 0.41 -0.75 4.34 4.01 3k4fA1 ARG 113 HB2 -0.03 0.06 0.13 -0.04 1.90 2.03 3k4fA1 ARG 113 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.70 3k4fA1 ARG 113 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 3k4fA1 ARG 113 HG3 -0.05 0.15 0.05 -0.04 1.67 1.77 3k4fA1 ARG 113 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.13 3k4fA1 ARG 113 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3k4fA1 TYR 114 H 0.10 0.38 -0.28 -0.55 8.29 7.94 3k4fA1 TYR 114 HA -0.03 0.02 0.47 -0.75 4.56 4.26 3k4fA1 TYR 114 HB2 -0.06 0.17 0.17 -0.04 3.06 3.31 3k4fA1 TYR 114 HB3 -0.06 0.07 0.13 -0.04 2.98 3.08 3k4fA1 TYR 114 HD2 -0.08 -0.01 -0.08 -0.04 7.15 6.95 3k4fA1 TYR 114 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 3k4fA1 VAL 115 H 0.09 0.65 -0.05 -0.55 8.24 8.39 3k4fA1 VAL 115 HA -0.06 -0.02 0.43 -0.75 4.13 3.72 3k4fA1 VAL 115 HB 0.16 0.09 0.12 -0.04 2.12 2.45 3k4fA1 VAL 115 HG13 0.19 -0.02 -0.12 -0.04 0.97 0.98 3k4fA1 VAL 115 HG23 0.07 0.04 -0.08 -0.04 0.95 0.95 3k4fA1 LYS 116 H 0.07 0.71 -0.17 -0.55 8.42 8.47 3k4fA1 LYS 116 HA 0.11 -0.00 0.40 -0.75 4.32 4.08 3k4fA1 LYS 116 HB2 0.04 0.08 0.10 -0.04 1.87 2.05 3k4fA1 LYS 116 HB3 0.03 0.11 0.17 -0.04 1.79 2.05 3k4fA1 LYS 116 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.23 3k4fA1 LYS 116 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 3k4fA1 LYS 116 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3k4fA1 LYS 116 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 3k4fA1 LYS 116 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3k4fA1 LYS 116 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 3k4fA1 ARG 117 H 0.03 0.56 -0.15 -0.55 8.46 8.34 3k4fA1 ARG 117 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 3k4fA1 ARG 117 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 3k4fA1 ARG 117 HB3 -0.01 0.11 0.14 -0.04 1.80 2.00 3k4fA1 ARG 117 HG2 0.08 -0.00 -0.04 -0.04 1.67 1.67 3k4fA1 ARG 117 HG3 0.06 -0.04 -0.14 -0.04 1.67 1.50 3k4fA1 ARG 117 HD2 0.03 -0.04 0.08 -0.04 3.22 3.25 3k4fA1 ARG 117 HD3 0.03 0.02 0.00 -0.04 3.22 3.23 3k4fA1 LEU 118 H -0.07 0.58 -0.14 -0.55 8.37 8.19 3k4fA1 LEU 118 HA -0.37 -0.03 0.41 -0.75 4.35 3.61 3k4fA1 LEU 118 HB2 -0.25 0.15 0.15 -0.04 1.64 1.65 3k4fA1 LEU 118 HB3 -0.30 -0.05 -0.15 -0.04 1.64 1.10 3k4fA1 LEU 118 HG -0.04 0.09 0.04 -0.04 1.64 1.69 3k4fA1 LEU 118 HD13 -0.26 -0.03 -0.02 -0.04 0.93 0.58 3k4fA1 LEU 118 HD23 -0.26 -0.03 -0.00 -0.04 0.89 0.55 3k4fA1 HIS 119 H -0.09 0.58 -0.14 -0.55 8.41 8.22 3k4fA1 HIS 119 HA -0.04 0.03 0.48 -0.75 4.63 4.35 3k4fA1 HIS 119 HB2 -0.01 0.13 0.13 -0.04 3.26 3.48 3k4fA1 HIS 119 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.09 3k4fA1 HIS 119 HD2 0.00 0.01 -0.12 -0.04 6.97 6.82 3k4fA1 HIS 119 HE1 -0.03 0.00 0.00 -0.04 7.75 7.68 3k4fA1 GLU 120 H 0.05 0.55 -0.12 -0.55 8.60 8.53 3k4fA1 GLU 120 HA 0.04 0.02 0.45 -0.75 4.29 4.04 3k4fA1 GLU 120 HB2 0.02 0.11 0.19 -0.04 2.09 2.37 3k4fA1 GLU 120 HB3 0.02 -0.07 -0.01 -0.04 1.99 1.90 3k4fA1 GLU 120 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 3k4fA1 GLU 120 HG3 0.04 0.23 0.07 -0.04 2.34 2.64 3k4fA1 VAL 121 H -0.02 0.65 -0.15 -0.55 8.24 8.17 3k4fA1 VAL 121 HA 0.04 -0.02 0.44 -0.75 4.13 3.83 3k4fA1 VAL 121 HB -0.06 0.12 0.13 -0.04 2.12 2.27 3k4fA1 VAL 121 HG13 0.10 0.02 -0.29 -0.04 0.97 0.76 3k4fA1 VAL 121 HG23 0.12 0.03 -0.01 -0.04 0.95 1.04 3k4fA1 GLY 122 H -0.03 0.63 -0.05 -0.55 8.43 8.43 3k4fA1 GLY 122 HA2 -0.03 -0.03 0.23 -0.51 4.01 3.67 3k4fA1 GLY 122 HA3 -0.03 0.04 0.31 -0.51 4.01 3.82 3k4fA1 ARG 123 H 0.02 0.36 -0.43 -0.55 8.46 7.86 3k4fA1 ARG 123 HA 0.01 0.12 0.70 -0.75 4.34 4.42 3k4fA1 ARG 123 HB2 0.03 0.11 0.11 -0.04 1.90 2.11 3k4fA1 ARG 123 HB3 0.01 -0.06 0.01 -0.04 1.80 1.71 3k4fA1 ARG 123 HG2 0.01 -0.04 -0.00 -0.04 1.67 1.60 3k4fA1 ARG 123 HG3 0.05 -0.05 -0.08 -0.04 1.67 1.55 3k4fA1 ARG 123 HD2 0.04 0.08 -0.08 -0.04 3.22 3.21 3k4fA1 ARG 123 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 3k4fA1 THR 124 H 0.02 0.35 -0.01 -0.55 8.28 8.08 3k4fA1 THR 124 HA 0.01 0.20 1.02 -0.75 4.39 4.87 3k4fA1 THR 124 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 3k4fA1 THR 124 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 3k4fA1 GLU 125 H 0.03 0.44 0.17 -0.55 8.60 8.68 3k4fA1 GLU 125 HA 0.03 0.16 0.92 -0.75 4.29 4.65 3k4fA1 GLU 125 HB2 0.05 -0.04 0.23 -0.04 2.09 2.29 3k4fA1 GLU 125 HB3 0.05 -0.10 0.16 -0.04 1.99 2.05 3k4fA1 GLU 125 HG2 0.03 0.10 -0.17 -0.04 2.34 2.25 3k4fA1 GLU 125 HG3 0.03 0.03 -0.21 -0.04 2.34 2.15 3k4fA1 PRO 126 HA 0.03 0.07 0.18 -0.51 4.44 4.21 3k4fA1 PRO 126 HB2 0.04 -0.04 -0.03 -0.04 2.28 2.20 3k4fA1 PRO 126 HB3 0.00 0.22 0.07 -0.04 2.02 2.27 3k4fA1 PRO 126 HG2 0.03 -0.06 -0.02 -0.04 2.03 1.94 3k4fA1 PRO 126 HG3 0.02 0.11 -0.03 -0.04 2.03 2.09 3k4fA1 PRO 126 HD2 0.03 0.13 -0.11 -0.04 3.68 3.68 3k4fA1 PRO 126 HD3 0.02 0.20 -0.40 -0.04 3.65 3.43 3k4fA1 GLU 127 H 0.06 0.13 -0.46 -0.55 8.60 7.77 3k4fA1 GLU 127 HA 0.10 0.15 0.47 -0.75 4.29 4.26 3k4fA1 GLU 127 HB2 0.05 0.02 0.09 -0.04 2.09 2.22 3k4fA1 GLU 127 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 3k4fA1 GLU 127 HG2 0.05 0.05 -0.18 -0.04 2.34 2.22 3k4fA1 GLU 127 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.25 3k4fA1 LEU 128 H 0.09 0.60 -0.23 -0.55 8.37 8.28 3k4fA1 LEU 128 HA 0.11 0.14 0.76 -0.75 4.35 4.60 3k4fA1 LEU 128 HB2 0.12 0.10 0.03 -0.04 1.64 1.85 3k4fA1 LEU 128 HB3 0.10 -0.05 0.12 -0.04 1.64 1.77 3k4fA1 LEU 128 HG 0.06 0.02 -0.01 -0.04 1.64 1.68 3k4fA1 LEU 128 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 3k4fA1 LEU 128 HD23 0.05 -0.00 -0.33 -0.04 0.89 0.57 3k4fA1 LEU 129 H 0.16 0.44 -0.34 -0.55 8.37 8.08 3k4fA1 LEU 129 HA 0.21 0.00 0.32 -0.75 4.35 4.13 3k4fA1 LEU 129 HB2 0.02 0.07 0.04 -0.04 1.64 1.72 3k4fA1 LEU 129 HB3 0.11 0.12 -0.01 -0.04 1.64 1.83 3k4fA1 LEU 129 HG -0.14 -0.09 -0.08 -0.04 1.64 1.29 3k4fA1 LEU 129 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 3k4fA1 LEU 129 HD23 -0.54 0.01 -0.21 -0.04 0.89 0.11 3k4fA1 VAL 130 H 0.34 0.29 -0.34 -0.55 8.24 7.98 3k4fA1 VAL 130 HA 0.49 0.05 0.43 -0.75 4.13 4.34 3k4fA1 VAL 130 HB 0.14 0.15 0.10 -0.04 2.12 2.48 3k4fA1 VAL 130 HG13 0.11 0.04 -0.03 -0.04 0.97 1.04 3k4fA1 VAL 130 HG23 0.06 -0.00 -0.02 -0.04 0.95 0.94 3k4fA1 ALA 131 H 0.20 0.40 -0.34 -0.55 8.40 8.11 3k4fA1 ALA 131 HA 0.19 0.04 0.43 -0.75 4.34 4.24 3k4fA1 ALA 131 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 3k4fA1 HIS 132 H 0.28 0.30 -0.17 -0.55 8.41 8.28 3k4fA1 HIS 132 HA 0.12 0.07 0.59 -0.75 4.63 4.66 3k4fA1 HIS 132 HB2 0.11 0.11 0.13 -0.04 3.26 3.57 3k4fA1 HIS 132 HB3 0.07 -0.03 -0.02 -0.04 3.20 3.18 3k4fA1 HIS 132 HD2 0.07 0.06 -0.07 -0.04 6.97 6.99 3k4fA1 HIS 132 HE1 -0.07 -0.00 -0.08 -0.04 7.75 7.55 3k4fA1 ALA 133 H 0.39 0.63 -0.03 -0.55 8.40 8.85 3k4fA1 ALA 133 HA 0.22 -0.01 0.49 -0.75 4.34 4.29 3k4fA1 ALA 133 HB3 0.74 0.03 0.05 -0.04 1.41 2.18 3k4fA1 TYR 134 H 0.45 0.65 -0.19 -0.55 8.29 8.65 3k4fA1 TYR 134 HA 0.22 -0.02 0.48 -0.75 4.56 4.48 3k4fA1 TYR 134 HB2 0.26 0.01 0.08 -0.04 3.06 3.36 3k4fA1 TYR 134 HB3 0.18 0.12 0.17 -0.04 2.98 3.41 3k4fA1 TYR 134 HD2 0.18 0.03 -0.03 -0.04 7.15 7.28 3k4fA1 TYR 134 HE2 0.15 0.01 -0.10 -0.04 6.85 6.86 3k4fA1 THR 135 H 0.19 0.42 -0.25 -0.55 8.28 8.08 3k4fA1 THR 135 HA -0.29 0.01 0.29 -0.75 4.39 3.64 3k4fA1 THR 135 HB -0.00 0.03 0.13 -0.04 4.32 4.44 3k4fA1 THR 135 HG23 -0.45 -0.03 -0.15 -0.04 1.22 0.54 3k4fA1 ARG 136 H -0.04 0.53 -0.18 -0.55 8.46 8.22 3k4fA1 ARG 136 HA -0.10 0.06 0.53 -0.75 4.34 4.08 3k4fA1 ARG 136 HB2 -0.29 0.12 0.18 -0.04 1.90 1.86 3k4fA1 ARG 136 HB3 -0.44 -0.03 -0.02 -0.04 1.80 1.27 3k4fA1 ARG 136 HG2 -0.12 -0.01 -0.04 -0.04 1.67 1.46 3k4fA1 ARG 136 HG3 -0.38 -0.01 -0.03 -0.04 1.67 1.21 3k4fA1 ARG 136 HD2 -0.61 -0.03 -0.06 -0.04 3.22 2.48 3k4fA1 ARG 136 HD3 -1.49 -0.02 -0.06 -0.04 3.22 1.60 3k4fA1 TYR 137 H -0.03 0.52 0.03 -0.55 8.29 8.26 3k4fA1 TYR 137 HA 0.16 0.03 0.22 -0.75 4.56 4.21 3k4fA1 TYR 137 HB2 -0.08 0.20 0.18 -0.04 3.06 3.32 3k4fA1 TYR 137 HB3 -0.11 -0.03 -0.03 -0.04 2.98 2.77 3k4fA1 TYR 137 HD2 0.27 0.07 0.02 -0.04 7.15 7.47 3k4fA1 TYR 137 HE2 0.30 0.01 -0.11 -0.04 6.85 7.01 3k4fA1 LEU 138 H -0.07 0.39 -0.01 -0.55 8.37 8.14 3k4fA1 LEU 138 HA -0.13 0.01 0.39 -0.75 4.35 3.86 3k4fA1 LEU 138 HB2 -0.22 0.26 0.17 -0.04 1.64 1.80 3k4fA1 LEU 138 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.40 3k4fA1 LEU 138 HG -0.03 -0.05 0.04 -0.04 1.64 1.56 3k4fA1 LEU 138 HD13 -0.39 -0.00 -0.06 -0.04 0.93 0.45 3k4fA1 LEU 138 HD23 0.29 -0.00 -0.01 -0.04 0.89 1.13 3k4fA1 GLY 139 H -0.14 0.32 -0.36 -0.55 8.43 7.70 3k4fA1 GLY 139 HA2 -0.04 0.00 0.54 -0.51 4.01 4.01 3k4fA1 GLY 139 HA3 -0.07 0.19 0.31 -0.51 4.01 3.93 3k4fA1 ASP 140 H 0.05 0.72 0.00 -0.55 8.40 8.63 3k4fA1 ASP 140 HA 0.12 -0.02 0.36 -0.75 4.63 4.33 3k4fA1 ASP 140 HB2 0.27 0.09 0.08 -0.04 2.71 3.11 3k4fA1 ASP 140 HB3 0.07 -0.02 0.01 -0.04 2.70 2.71 3k4fA1 LEU 141 H -0.09 0.63 -0.16 -0.55 8.37 8.21 3k4fA1 LEU 141 HA -0.35 0.06 0.55 -0.75 4.35 3.85 3k4fA1 LEU 141 HB2 -0.78 0.07 0.08 -0.04 1.64 0.97 3k4fA1 LEU 141 HB3 -0.26 0.04 0.12 -0.04 1.64 1.49 3k4fA1 LEU 141 HG -0.24 -0.06 -0.14 -0.04 1.64 1.16 3k4fA1 LEU 141 HD13 -0.75 -0.01 0.04 -0.04 0.93 0.17 3k4fA1 LEU 141 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.54 3k4fA1 SER 142 H -0.05 0.47 -0.21 -0.55 8.46 8.12 3k4fA1 SER 142 HA -0.02 -0.03 0.46 -0.75 4.49 4.15 3k4fA1 SER 142 HB2 0.02 0.13 0.21 -0.04 3.95 4.26 3k4fA1 SER 142 HB3 0.02 -0.08 0.05 -0.04 3.93 3.88 3k4fA1 GLY 143 H 0.06 0.48 -0.11 -0.55 8.43 8.31 3k4fA1 GLY 143 HA2 0.09 0.09 0.65 -0.51 4.01 4.33 3k4fA1 GLY 143 HA3 0.11 0.05 0.29 -0.51 4.01 3.94 3k4fA1 GLY 144 H 0.11 0.33 -0.31 -0.55 8.43 8.01 3k4fA1 GLY 144 HA2 0.32 -0.03 0.36 -0.51 4.01 4.15 3k4fA1 GLY 144 HA3 0.19 0.21 0.41 -0.51 4.01 4.31 3k4fA1 GLN 145 H 0.11 0.17 -0.08 -0.55 8.47 8.13 3k4fA1 GLN 145 HA 0.10 0.12 0.52 -0.75 4.36 4.34 3k4fA1 GLN 145 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 3k4fA1 GLN 145 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 3k4fA1 GLN 145 HG2 0.08 0.03 0.10 -0.04 2.40 2.57 3k4fA1 GLN 145 HG3 0.04 -0.01 0.07 -0.04 2.39 2.45 3k4fA1 GLN 145 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 3k4fA1 GLN 145 HE22 0.04 0.01 0.05 -0.04 7.69 7.75 3k4fA1 VAL 146 H 0.09 0.17 -0.18 -0.55 8.24 7.77 3k4fA1 VAL 146 HA 0.05 0.07 0.59 -0.75 4.13 4.09 3k4fA1 VAL 146 HB 0.10 0.09 0.17 -0.04 2.12 2.43 3k4fA1 VAL 146 HG13 0.08 0.00 -0.06 -0.04 0.97 0.94 3k4fA1 VAL 146 HG23 0.05 -0.00 0.05 -0.04 0.95 1.01 3k4fA1 LEU 147 H 0.17 0.74 0.01 -0.55 8.37 8.75 3k4fA1 LEU 147 HA 0.37 0.05 0.43 -0.75 4.35 4.44 3k4fA1 LEU 147 HB2 0.40 0.12 0.05 -0.04 1.64 2.17 3k4fA1 LEU 147 HB3 0.34 -0.06 -0.01 -0.04 1.64 1.86 3k4fA1 LEU 147 HG 0.21 0.07 0.04 -0.04 1.64 1.92 3k4fA1 LEU 147 HD13 0.29 -0.01 -0.14 -0.04 0.93 1.02 3k4fA1 LEU 147 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 3k4fA1 LYS 148 H -0.02 0.48 -0.16 -0.55 8.42 8.16 3k4fA1 LYS 148 HA -0.53 -0.00 0.49 -0.75 4.32 3.52 3k4fA1 LYS 148 HB2 -0.03 0.11 0.15 -0.04 1.87 2.06 3k4fA1 LYS 148 HB3 -0.01 0.09 0.16 -0.04 1.79 1.99 3k4fA1 LYS 148 HG2 -0.04 -0.01 -0.20 -0.04 1.46 1.16 3k4fA1 LYS 148 HG3 -0.08 -0.07 0.02 -0.04 1.46 1.29 3k4fA1 LYS 148 HD2 0.14 0.01 -0.09 -0.04 1.69 1.72 3k4fA1 LYS 148 HD3 0.05 0.03 -0.07 -0.04 1.68 1.64 3k4fA1 LYS 148 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 3k4fA1 LYS 148 HE3 0.04 0.00 -0.10 -0.04 2.99 2.89 3k4fA1 LYS 149 H -0.02 0.45 -0.22 -0.55 8.42 8.07 3k4fA1 LYS 149 HA -0.05 -0.01 0.38 -0.75 4.32 3.88 3k4fA1 LYS 149 HB2 -0.01 0.16 0.21 -0.04 1.87 2.18 3k4fA1 LYS 149 HB3 -0.02 0.10 0.12 -0.04 1.79 1.94 3k4fA1 LYS 149 HG2 -0.03 0.00 -0.01 -0.04 1.46 1.38 3k4fA1 LYS 149 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.43 3k4fA1 LYS 149 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 3k4fA1 LYS 149 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3k4fA1 LYS 149 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3k4fA1 LYS 149 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 3k4fA1 ILE 150 H -0.04 0.41 -0.21 -0.55 8.25 7.86 3k4fA1 ILE 150 HA -0.15 0.07 0.57 -0.75 4.18 3.91 3k4fA1 ILE 150 HB -0.11 0.06 0.16 -0.04 1.89 1.96 3k4fA1 ILE 150 HG12 -0.10 0.03 0.06 -0.04 1.49 1.43 3k4fA1 ILE 150 HG13 -0.03 0.04 0.09 -0.04 1.21 1.27 3k4fA1 ILE 150 HG23 -0.68 0.02 -0.04 -0.04 0.93 0.18 3k4fA1 ILE 150 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.86 3k4fA1 ALA 151 H -0.12 0.53 -0.12 -0.55 8.40 8.14 3k4fA1 ALA 151 HA -0.32 -0.00 0.41 -0.75 4.34 3.68 3k4fA1 ALA 151 HB3 -0.34 0.01 0.11 -0.04 1.41 1.15 3k4fA1 GLN 152 H -0.13 0.65 -0.10 -0.55 8.47 8.34 3k4fA1 GLN 152 HA -0.07 -0.04 0.44 -0.75 4.36 3.94 3k4fA1 GLN 152 HB2 -0.07 0.11 0.14 -0.04 2.15 2.29 3k4fA1 GLN 152 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.87 3k4fA1 GLN 152 HG2 -0.05 -0.07 0.00 -0.04 2.40 2.24 3k4fA1 GLN 152 HG3 -0.08 0.14 0.00 -0.04 2.39 2.42 3k4fA1 GLN 152 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.81 3k4fA1 GLN 152 HE22 -0.05 0.06 -0.02 -0.04 7.69 7.65 3k4fA1 LYS 153 H -0.10 0.41 -0.20 -0.55 8.42 7.97 3k4fA1 LYS 153 HA -0.06 0.00 0.45 -0.75 4.32 3.96 3k4fA1 LYS 153 HB2 -0.07 -0.01 0.16 -0.04 1.87 1.90 3k4fA1 LYS 153 HB3 -0.11 0.12 0.21 -0.04 1.79 1.97 3k4fA1 LYS 153 HG2 -0.07 0.05 -0.14 -0.04 1.46 1.25 3k4fA1 LYS 153 HG3 -0.05 -0.07 0.06 -0.04 1.46 1.36 3k4fA1 LYS 153 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.55 3k4fA1 LYS 153 HD3 -0.08 0.04 0.02 -0.04 1.68 1.61 3k4fA1 LYS 153 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 3k4fA1 LYS 153 HE3 -0.07 0.06 -0.02 -0.04 2.99 2.92 3k4fA1 ALA 154 H -0.15 0.38 -0.13 -0.55 8.40 7.96 3k4fA1 ALA 154 HA -0.09 0.11 0.51 -0.75 4.34 4.12 3k4fA1 ALA 154 HB3 -0.18 0.01 0.10 -0.04 1.41 1.29 3k4fA1 LEU 155 H -0.10 0.47 -0.05 -0.55 8.37 8.14 3k4fA1 LEU 155 HA 0.00 0.09 0.42 -0.75 4.35 4.10 3k4fA1 LEU 155 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 3k4fA1 LEU 155 HB3 0.20 -0.08 0.00 -0.04 1.64 1.72 3k4fA1 LEU 155 HG -0.24 0.03 0.00 -0.04 1.64 1.40 3k4fA1 LEU 155 HD13 -0.78 -0.03 -0.04 -0.04 0.93 0.04 3k4fA1 LEU 155 HD23 -0.05 -0.01 -0.26 -0.04 0.89 0.52 3k4fA1 ASP 156 H -0.02 0.24 -0.21 -0.55 8.40 7.86 3k4fA1 ASP 156 HA -0.01 0.04 0.34 -0.75 4.63 4.25 3k4fA1 ASP 156 HB2 -0.01 0.07 -0.13 -0.04 2.71 2.60 3k4fA1 ASP 156 HB3 0.02 0.06 0.04 -0.04 2.70 2.77 3k4fA1 LEU 157 H 0.01 0.05 0.02 -0.55 8.37 7.90 3k4fA1 LEU 157 HA 0.06 0.13 0.41 -0.75 4.35 4.19 3k4fA1 LEU 157 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.57 3k4fA1 LEU 157 HB3 -0.06 0.02 0.14 -0.04 1.64 1.70 3k4fA1 LEU 157 HG 0.01 -0.01 0.00 -0.04 1.64 1.60 3k4fA1 LEU 157 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 3k4fA1 LEU 157 HD23 0.19 0.01 -0.11 -0.04 0.89 0.94 3k4fA1 PRO 158 HA 0.00 0.15 0.68 -0.51 4.44 4.76 3k4fA1 PRO 158 HB2 0.02 -0.03 0.00 -0.04 2.28 2.23 3k4fA1 PRO 158 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 3k4fA1 PRO 158 HG2 0.18 -0.07 0.05 -0.04 2.03 2.15 3k4fA1 PRO 158 HG3 0.06 0.08 0.07 -0.04 2.03 2.21 3k4fA1 PRO 158 HD2 0.16 0.07 0.25 -0.04 3.68 4.11 3k4fA1 PRO 158 HD3 0.04 0.22 0.17 -0.04 3.65 4.04 3k4fA1 SER 159 H -0.01 0.17 0.07 -0.55 8.46 8.14 3k4fA1 SER 159 HA -0.05 0.13 0.61 -0.75 4.49 4.42 3k4fA1 SER 159 HB2 -0.03 0.01 0.17 -0.04 3.95 4.06 3k4fA1 SER 159 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 3k4fA1 SER 160 H -0.07 0.45 -0.41 -0.55 8.46 7.88 3k4fA1 SER 160 HA -0.02 0.19 0.55 -0.75 4.49 4.44 3k4fA1 SER 160 HB2 0.07 -0.01 -0.07 -0.04 3.95 3.90 3k4fA1 SER 160 HB3 -0.02 0.05 -0.01 -0.04 3.93 3.90 3k4fA1 GLY 161 H -0.13 0.10 -0.09 -0.55 8.43 7.77 3k4fA1 GLY 161 HA2 -0.11 0.01 0.24 -0.51 4.01 3.63 3k4fA1 GLY 161 HA3 -0.09 0.09 0.36 -0.51 4.01 3.86 3k4fA1 GLU 162 H -0.42 0.19 -0.11 -0.55 8.60 7.71 3k4fA1 GLU 162 HA -0.24 0.08 0.74 -0.75 4.29 4.12 3k4fA1 GLU 162 HB2 -0.45 0.00 -0.13 -0.04 2.09 1.46 3k4fA1 GLU 162 HB3 -0.26 -0.01 -0.00 -0.04 1.99 1.67 3k4fA1 GLU 162 HG2 -0.10 0.05 -0.08 -0.04 2.34 2.17 3k4fA1 GLU 162 HG3 -0.11 0.24 -0.44 -0.04 2.34 1.99 3k4fA1 GLY 163 H -0.22 0.10 0.09 -0.55 8.43 7.85 3k4fA1 GLY 163 HA2 -0.15 0.08 0.40 -0.51 4.01 3.83 3k4fA1 GLY 163 HA3 -0.77 0.29 0.74 -0.51 4.01 3.76 3k4fA1 LEU 164 H -0.02 0.11 -0.18 -0.55 8.37 7.74 3k4fA1 LEU 164 HA 0.55 0.22 0.89 -0.75 4.35 5.25 3k4fA1 LEU 164 HB2 0.09 0.03 -0.06 -0.04 1.64 1.66 3k4fA1 LEU 164 HB3 0.26 -0.01 0.12 -0.04 1.64 1.98 3k4fA1 LEU 164 HG 0.15 -0.02 -0.39 -0.04 1.64 1.34 3k4fA1 LEU 164 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.80 3k4fA1 LEU 164 HD23 0.37 0.06 -0.06 -0.04 0.89 1.22 3k4fA1 ALA 165 H 0.08 0.07 -0.04 -0.55 8.40 7.96 3k4fA1 ALA 165 HA 0.00 0.14 0.42 -0.75 4.34 4.14 3k4fA1 ALA 165 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 3k4fA1 PHE 166 H 0.16 0.05 -0.31 -0.55 8.34 7.69 3k4fA1 PHE 166 HA -0.35 0.08 0.31 -0.75 4.62 3.91 3k4fA1 PHE 166 HB2 -0.25 -0.04 -0.07 -0.04 3.15 2.75 3k4fA1 PHE 166 HB3 -0.36 -0.01 -0.04 -0.04 3.06 2.61 3k4fA1 PHE 166 HD2 -1.17 -0.01 -0.10 -0.04 7.28 5.96 3k4fA1 PHE 166 HE2 -0.41 -0.02 -0.08 -0.04 7.38 6.83 3k4fA1 PHE 166 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.23 3k4fA1 PHE 167 H 0.20 0.22 -0.45 -0.55 8.34 7.76 3k4fA1 PHE 167 HA -0.30 0.10 0.37 -0.75 4.62 4.04 3k4fA1 PHE 167 HB2 0.08 0.08 0.04 -0.04 3.15 3.30 3k4fA1 PHE 167 HB3 0.06 0.17 0.11 -0.04 3.06 3.36 3k4fA1 PHE 167 HD2 0.22 0.04 0.04 -0.04 7.28 7.55 3k4fA1 PHE 167 HE2 0.44 0.01 -0.06 -0.04 7.38 7.73 3k4fA1 PHE 167 HZ 0.28 -0.01 -0.08 -0.04 7.32 7.47 3k4fA1 THR 168 H -0.11 0.33 -0.39 -0.55 8.28 7.56 3k4fA1 THR 168 HA 0.03 0.10 0.86 -0.75 4.39 4.64 3k4fA1 THR 168 HB -0.05 0.02 0.08 -0.04 4.32 4.34 3k4fA1 THR 168 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.93 3k4fA1 PHE 169 H 0.20 0.17 0.03 -0.55 8.34 8.19 3k4fA1 PHE 169 HA -0.18 0.24 0.83 -0.75 4.62 4.76 3k4fA1 PHE 169 HB2 -0.16 -0.03 0.21 -0.04 3.15 3.13 3k4fA1 PHE 169 HB3 -0.22 0.04 0.11 -0.04 3.06 2.95 3k4fA1 PHE 169 HD2 -0.22 0.11 0.03 -0.04 7.28 7.16 3k4fA1 PHE 169 HE2 -0.19 0.09 -0.11 -0.04 7.38 7.13 3k4fA1 PHE 169 HZ -0.16 -0.09 -0.11 -0.04 7.32 6.92 3k4fA1 PRO 170 HA -0.01 0.09 0.25 -0.51 4.44 4.25 3k4fA1 PRO 170 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.17 3k4fA1 PRO 170 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 3k4fA1 PRO 170 HG2 -0.05 0.03 0.03 -0.04 2.03 1.99 3k4fA1 PRO 170 HG3 -0.08 0.02 0.03 -0.04 2.03 1.96 3k4fA1 PRO 170 HD2 -0.17 0.15 0.19 -0.04 3.68 3.81 3k4fA1 PRO 170 HD3 -0.16 0.38 0.00 -0.04 3.65 3.84 3k4fA1 ASN 171 H -0.02 0.20 -0.27 -0.55 8.53 7.90 3k4fA1 ASN 171 HA -0.01 0.15 0.69 -0.75 4.76 4.83 3k4fA1 ASN 171 HB2 -0.01 0.18 -0.02 -0.04 2.88 2.98 3k4fA1 ASN 171 HB3 0.00 -0.10 0.01 -0.04 2.79 2.67 3k4fA1 ASN 171 HD21 0.05 -0.08 -0.03 -0.04 7.03 6.93 3k4fA1 ASN 171 HD22 0.06 0.60 0.07 -0.04 7.74 8.44 3k4fA1 ILE 172 H -0.02 0.46 -0.46 -0.55 8.25 7.68 3k4fA1 ILE 172 HA -0.08 0.06 0.77 -0.75 4.18 4.18 3k4fA1 ILE 172 HB -0.16 0.09 0.10 -0.04 1.89 1.87 3k4fA1 ILE 172 HG12 -0.59 -0.04 -0.04 -0.04 1.49 0.78 3k4fA1 ILE 172 HG13 -0.33 0.03 -0.31 -0.04 1.21 0.56 3k4fA1 ILE 172 HG23 -0.14 -0.05 -0.30 -0.04 0.93 0.40 3k4fA1 ILE 172 HD13 -1.04 -0.03 -0.10 -0.04 0.88 -0.33 3k4fA1 ALA 173 H -0.01 0.13 -0.02 -0.55 8.40 7.95 3k4fA1 ALA 173 HA -0.00 0.18 0.55 -0.75 4.34 4.31 3k4fA1 ALA 173 HB3 0.00 -0.00 0.06 -0.04 1.41 1.44 3k4fA1 SER 174 H 0.00 0.10 -0.02 -0.55 8.46 8.00 3k4fA1 SER 174 HA -0.00 0.24 0.93 -0.75 4.49 4.90 3k4fA1 SER 174 HB2 0.00 0.15 -0.02 -0.04 3.95 4.04 3k4fA1 SER 174 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 3k4fA1 ALA 175 H -0.02 0.29 0.10 -0.55 8.40 8.23 3k4fA1 ALA 175 HA -0.05 0.11 0.38 -0.75 4.34 4.02 3k4fA1 ALA 175 HB3 -0.05 0.05 0.06 -0.04 1.41 1.44 3k4fA1 THR 176 H -0.00 0.12 -0.06 -0.55 8.28 7.79 3k4fA1 THR 176 HA 0.00 0.11 0.43 -0.75 4.39 4.17 3k4fA1 THR 176 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 3k4fA1 THR 176 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 3k4fA1 LYS 177 H 0.01 0.05 -0.29 -0.55 8.42 7.64 3k4fA1 LYS 177 HA -0.01 0.07 0.39 -0.75 4.32 4.01 3k4fA1 LYS 177 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 3k4fA1 LYS 177 HB3 0.03 0.10 0.13 -0.04 1.79 2.01 3k4fA1 LYS 177 HG2 0.02 0.03 -0.12 -0.04 1.46 1.34 3k4fA1 LYS 177 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 3k4fA1 LYS 177 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 3k4fA1 LYS 177 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3k4fA1 LYS 177 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 3k4fA1 LYS 177 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 3k4fA1 PHE 178 H 0.10 0.48 -0.11 -0.55 8.34 8.26 3k4fA1 PHE 178 HA -0.13 0.06 0.47 -0.75 4.62 4.26 3k4fA1 PHE 178 HB2 -0.14 -0.01 0.10 -0.04 3.15 3.06 3k4fA1 PHE 178 HB3 -0.17 0.08 0.10 -0.04 3.06 3.03 3k4fA1 PHE 178 HD2 -0.25 0.02 -0.13 -0.04 7.28 6.88 3k4fA1 PHE 178 HE2 -0.55 -0.00 -0.08 -0.04 7.38 6.71 3k4fA1 PHE 178 HZ -0.35 0.02 -0.07 -0.04 7.32 6.88 3k4fA1 LYS 179 H 0.05 0.66 -0.06 -0.55 8.42 8.51 3k4fA1 LYS 179 HA -0.03 0.01 0.42 -0.75 4.32 3.97 3k4fA1 LYS 179 HB2 0.01 0.07 0.17 -0.04 1.87 2.07 3k4fA1 LYS 179 HB3 0.02 -0.05 -0.00 -0.04 1.79 1.71 3k4fA1 LYS 179 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 3k4fA1 LYS 179 HG3 0.00 0.14 0.04 -0.04 1.46 1.60 3k4fA1 LYS 179 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 3k4fA1 LYS 179 HD3 -0.03 0.08 0.02 -0.04 1.68 1.71 3k4fA1 LYS 179 HE2 -0.03 -0.01 -0.14 -0.04 2.99 2.77 3k4fA1 LYS 179 HE3 -0.00 -0.05 -0.14 -0.04 2.99 2.76 3k4fA1 GLN 180 H -0.04 0.58 -0.17 -0.55 8.47 8.29 3k4fA1 GLN 180 HA -0.03 -0.01 0.49 -0.75 4.36 4.07 3k4fA1 GLN 180 HB2 -0.04 0.16 0.15 -0.04 2.15 2.38 3k4fA1 GLN 180 HB3 -0.03 -0.04 0.00 -0.04 2.02 1.91 3k4fA1 GLN 180 HG2 -0.01 0.08 0.06 -0.04 2.40 2.49 3k4fA1 GLN 180 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.30 3k4fA1 GLN 180 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3k4fA1 GLN 180 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 3k4fA1 LEU 181 H -0.18 0.39 -0.19 -0.55 8.37 7.84 3k4fA1 LEU 181 HA -0.12 0.02 0.53 -0.75 4.35 4.03 3k4fA1 LEU 181 HB2 -0.16 -0.01 0.13 -0.04 1.64 1.56 3k4fA1 LEU 181 HB3 -0.47 0.14 0.23 -0.04 1.64 1.50 3k4fA1 LEU 181 HG -0.45 0.03 -0.20 -0.04 1.64 0.97 3k4fA1 LEU 181 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 3k4fA1 LEU 181 HD23 -0.12 -0.01 -0.00 -0.04 0.89 0.71 3k4fA1 TYR 182 H -0.39 0.66 -0.02 -0.55 8.29 7.99 3k4fA1 TYR 182 HA -0.29 0.07 0.40 -0.75 4.56 3.99 3k4fA1 TYR 182 HB2 -0.85 0.08 0.08 -0.04 3.06 2.33 3k4fA1 TYR 182 HB3 -0.19 0.03 0.09 -0.04 2.98 2.88 3k4fA1 TYR 182 HD2 -0.10 -0.01 -0.12 -0.04 7.15 6.88 3k4fA1 TYR 182 HE2 0.26 0.04 -0.04 -0.04 6.85 7.07 3k4fA1 ARG 183 H 0.01 0.64 -0.13 -0.55 8.46 8.43 3k4fA1 ARG 183 HA 0.05 -0.01 0.48 -0.75 4.34 4.10 3k4fA1 ARG 183 HB2 -0.00 0.15 0.18 -0.04 1.90 2.19 3k4fA1 ARG 183 HB3 0.00 -0.12 -0.01 -0.04 1.80 1.63 3k4fA1 ARG 183 HG2 0.08 -0.10 0.02 -0.04 1.67 1.63 3k4fA1 ARG 183 HG3 0.12 0.08 0.07 -0.04 1.67 1.89 3k4fA1 ARG 183 HD2 0.02 0.04 -0.11 -0.04 3.22 3.13 3k4fA1 ARG 183 HD3 0.03 -0.07 -0.05 -0.04 3.22 3.08 3k4fA1 SER 184 H -0.06 0.51 -0.19 -0.55 8.46 8.18 3k4fA1 SER 184 HA -0.04 -0.04 0.45 -0.75 4.49 4.10 3k4fA1 SER 184 HB2 -0.04 0.03 0.15 -0.04 3.95 4.05 3k4fA1 SER 184 HB3 -0.06 0.18 0.18 -0.04 3.93 4.19 3k4fA1 ARG 185 H -0.11 0.49 -0.23 -0.55 8.46 8.06 3k4fA1 ARG 185 HA -0.08 0.03 0.45 -0.75 4.34 3.99 3k4fA1 ARG 185 HB2 -0.19 0.04 0.12 -0.04 1.90 1.83 3k4fA1 ARG 185 HB3 -0.13 0.05 -0.24 -0.04 1.80 1.43 3k4fA1 ARG 185 HG2 0.01 0.09 0.06 -0.04 1.67 1.79 3k4fA1 ARG 185 HG3 0.26 0.03 0.04 -0.04 1.67 1.96 3k4fA1 ARG 185 HD2 -0.05 0.06 0.08 -0.04 3.22 3.27 3k4fA1 ARG 185 HD3 -0.03 -0.09 -0.03 -0.04 3.22 3.03 3k4fA1 MET 186 H -0.18 0.54 -0.13 -0.55 8.47 8.16 3k4fA1 MET 186 HA -0.14 0.06 0.52 -0.75 4.52 4.21 3k4fA1 MET 186 HB2 -0.06 0.10 0.21 -0.04 2.15 2.36 3k4fA1 MET 186 HB3 -0.07 -0.12 -0.04 -0.04 2.03 1.76 3k4fA1 MET 186 HG2 -0.09 -0.02 0.02 -0.04 2.63 2.50 3k4fA1 MET 186 HG3 -0.18 0.22 0.02 -0.04 2.56 2.58 3k4fA1 MET 186 HE3 0.19 -0.02 -0.05 -0.04 2.10 2.17 3k4fA1 ASN 187 H -0.07 0.54 -0.15 -0.55 8.53 8.31 3k4fA1 ASN 187 HA -0.04 -0.06 0.57 -0.75 4.76 4.47 3k4fA1 ASN 187 HB2 -0.04 0.18 0.16 -0.04 2.88 3.14 3k4fA1 ASN 187 HB3 -0.03 -0.04 0.13 -0.04 2.79 2.81 3k4fA1 ASN 187 HD21 -0.03 -0.14 -0.06 -0.04 7.03 6.76 3k4fA1 ASN 187 HD22 -0.03 0.07 -0.05 -0.04 7.74 7.69 3k4fA1 SER 188 H -0.06 0.27 -0.39 -0.55 8.46 7.73 3k4fA1 SER 188 HA -0.03 0.01 0.51 -0.75 4.49 4.22 3k4fA1 SER 188 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 3k4fA1 SER 188 HB3 -0.04 0.05 0.11 -0.04 3.93 4.00 3k4fA1 LEU 189 H -0.05 0.23 -0.48 -0.55 8.37 7.52 3k4fA1 LEU 189 HA -0.03 0.00 0.42 -0.75 4.35 3.98 3k4fA1 LEU 189 HB2 -0.04 0.29 0.17 -0.04 1.64 2.02 3k4fA1 LEU 189 HB3 -0.02 -0.08 -0.10 -0.04 1.64 1.40 3k4fA1 LEU 189 HG -0.01 0.05 0.03 -0.04 1.64 1.66 3k4fA1 LEU 189 HD13 -0.09 0.05 -0.06 -0.04 0.93 0.79 3k4fA1 LEU 189 HD23 -0.05 -0.03 0.08 -0.04 0.89 0.85 3k4fA1 GLU 190 H -0.01 0.15 0.22 -0.55 8.60 8.41 3k4fA1 GLU 190 HA -0.01 0.10 0.73 -0.75 4.29 4.36 3k4fA1 GLU 190 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 3k4fA1 GLU 190 HB3 -0.00 -0.03 0.20 -0.04 1.99 2.12 3k4fA1 GLU 190 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 3k4fA1 GLU 190 HG3 -0.00 -0.06 -0.23 -0.04 2.34 2.01 3k4fA1 MET 191 H -0.01 0.33 0.21 -0.55 8.47 8.45 3k4fA1 MET 191 HA 0.01 0.05 0.55 -0.75 4.52 4.37 3k4fA1 MET 191 HB2 0.01 -0.15 0.04 -0.04 2.15 2.01 3k4fA1 MET 191 HB3 0.01 0.14 -0.11 -0.04 2.03 2.03 3k4fA1 MET 191 HG2 -0.01 0.16 -0.14 -0.04 2.63 2.61 3k4fA1 MET 191 HG3 -0.00 -0.02 -0.11 -0.04 2.56 2.38 3k4fA1 MET 191 HE3 0.01 0.04 -0.09 -0.04 2.10 2.02 3k4fA1 THR 192 H 0.01 0.08 0.16 -0.55 8.28 7.97 3k4fA1 THR 192 HA -0.00 0.22 0.58 -0.75 4.39 4.44 3k4fA1 THR 192 HB 0.00 0.04 0.19 -0.04 4.32 4.51 3k4fA1 THR 192 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 3k4fA1 PRO 193 HA -0.00 0.14 0.49 -0.51 4.44 4.56 3k4fA1 PRO 193 HB2 -0.00 -0.00 0.06 -0.04 2.28 2.30 3k4fA1 PRO 193 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 3k4fA1 PRO 193 HG2 -0.00 0.06 0.12 -0.04 2.03 2.17 3k4fA1 PRO 193 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 3k4fA1 PRO 193 HD2 -0.00 0.07 0.26 -0.04 3.68 3.97 3k4fA1 PRO 193 HD3 -0.00 0.22 0.24 -0.04 3.65 4.07 3k4fA1 ALA 194 H 0.00 0.11 -0.17 -0.55 8.40 7.80 3k4fA1 ALA 194 HA 0.00 0.12 0.44 -0.75 4.34 4.15 3k4fA1 ALA 194 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3k4fA1 VAL 195 H 0.01 0.05 -0.15 -0.55 8.24 7.59 3k4fA1 VAL 195 HA 0.02 0.07 0.43 -0.75 4.13 3.89 3k4fA1 VAL 195 HB 0.01 0.00 0.14 -0.04 2.12 2.23 3k4fA1 VAL 195 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 3k4fA1 VAL 195 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 3k4fA1 ARG 196 H 0.00 0.60 -0.18 -0.55 8.46 8.32 3k4fA1 ARG 196 HA -0.00 0.04 0.36 -0.75 4.34 3.98 3k4fA1 ARG 196 HB2 -0.01 0.09 0.00 -0.04 1.90 1.94 3k4fA1 ARG 196 HB3 -0.01 0.07 0.11 -0.04 1.80 1.94 3k4fA1 ARG 196 HG2 -0.01 -0.02 -0.22 -0.04 1.67 1.37 3k4fA1 ARG 196 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.59 3k4fA1 ARG 196 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.21 3k4fA1 ARG 196 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3k4fA1 GLN 197 H -0.00 0.46 -0.21 -0.55 8.47 8.17 3k4fA1 GLN 197 HA -0.01 0.04 0.49 -0.75 4.36 4.13 3k4fA1 GLN 197 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 3k4fA1 GLN 197 HB3 0.00 0.11 0.15 -0.04 2.02 2.24 3k4fA1 GLN 197 HG2 -0.00 -0.00 0.00 -0.04 2.40 2.36 3k4fA1 GLN 197 HG3 -0.00 -0.02 -0.15 -0.04 2.39 2.18 3k4fA1 GLN 197 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 3k4fA1 GLN 197 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63 3k4fA1 ARG 198 H 0.01 0.41 -0.21 -0.55 8.46 8.12 3k4fA1 ARG 198 HA 0.01 0.01 0.50 -0.75 4.34 4.12 3k4fA1 ARG 198 HB2 0.02 0.10 0.17 -0.04 1.90 2.15 3k4fA1 ARG 198 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 3k4fA1 ARG 198 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 3k4fA1 ARG 198 HG3 0.01 0.22 0.05 -0.04 1.67 1.91 3k4fA1 ARG 198 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 3k4fA1 ARG 198 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3k4fA1 VAL 199 H 0.02 0.64 -0.09 -0.55 8.24 8.25 3k4fA1 VAL 199 HA 0.04 -0.02 0.53 -0.75 4.13 3.92 3k4fA1 VAL 199 HB 0.01 0.18 0.17 -0.04 2.12 2.44 3k4fA1 VAL 199 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 3k4fA1 VAL 199 HG23 0.04 0.05 0.00 -0.04 0.95 1.00 3k4fA1 ILE 200 H -0.00 0.54 -0.11 -0.55 8.25 8.13 3k4fA1 ILE 200 HA -0.02 0.00 0.41 -0.75 4.18 3.81 3k4fA1 ILE 200 HB -0.01 0.17 0.21 -0.04 1.89 2.22 3k4fA1 ILE 200 HG12 -0.02 0.31 0.09 -0.04 1.49 1.84 3k4fA1 ILE 200 HG13 -0.03 -0.03 -0.02 -0.04 1.21 1.10 3k4fA1 ILE 200 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.75 3k4fA1 ILE 200 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.62 3k4fA1 GLU 201 H 0.00 0.54 -0.13 -0.55 8.60 8.47 3k4fA1 GLU 201 HA -0.00 0.01 0.45 -0.75 4.29 4.00 3k4fA1 GLU 201 HB2 0.01 0.10 0.18 -0.04 2.09 2.34 3k4fA1 GLU 201 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 3k4fA1 GLU 201 HG2 -0.00 0.18 0.08 -0.04 2.34 2.56 3k4fA1 GLU 201 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28 3k4fA1 GLU 202 H 0.01 0.56 -0.21 -0.55 8.60 8.41 3k4fA1 GLU 202 HA 0.00 -0.01 0.48 -0.75 4.29 4.01 3k4fA1 GLU 202 HB2 0.04 0.16 0.19 -0.04 2.09 2.43 3k4fA1 GLU 202 HB3 0.02 0.09 0.16 -0.04 1.99 2.21 3k4fA1 GLU 202 HG2 0.14 0.01 0.01 -0.04 2.34 2.46 3k4fA1 GLU 202 HG3 -0.10 -0.08 -0.05 -0.04 2.34 2.07 3k4fA1 ALA 203 H 0.01 0.54 -0.17 -0.55 8.40 8.23 3k4fA1 ALA 203 HA 0.07 0.04 0.47 -0.75 4.34 4.17 3k4fA1 ALA 203 HB3 0.12 0.06 0.12 -0.04 1.41 1.66 3k4fA1 LYS 204 H 0.02 0.41 -0.18 -0.55 8.42 8.12 3k4fA1 LYS 204 HA 0.02 0.01 0.52 -0.75 4.32 4.12 3k4fA1 LYS 204 HB2 -0.03 0.08 0.10 -0.04 1.87 1.99 3k4fA1 LYS 204 HB3 -0.00 0.13 0.14 -0.04 1.79 2.02 3k4fA1 LYS 204 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.30 3k4fA1 LYS 204 HG3 -0.03 -0.08 0.09 -0.04 1.46 1.40 3k4fA1 LYS 204 HD2 -0.03 0.10 0.05 -0.04 1.69 1.77 3k4fA1 LYS 204 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3k4fA1 LYS 204 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3k4fA1 LYS 204 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 3k4fA1 THR 205 H 0.01 0.55 -0.09 -0.55 8.28 8.21 3k4fA1 THR 205 HA 0.01 -0.00 0.47 -0.75 4.39 4.10 3k4fA1 THR 205 HB -0.01 0.16 0.17 -0.04 4.32 4.59 3k4fA1 THR 205 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 3k4fA1 ALA 206 H -0.07 0.62 -0.21 -0.55 8.40 8.20 3k4fA1 ALA 206 HA -0.17 -0.01 0.41 -0.75 4.34 3.81 3k4fA1 ALA 206 HB3 -0.25 0.04 0.08 -0.04 1.41 1.24 3k4fA1 PHE 207 H 0.31 0.57 -0.11 -0.55 8.34 8.56 3k4fA1 PHE 207 HA 0.01 0.03 0.50 -0.75 4.62 4.41 3k4fA1 PHE 207 HB2 0.01 0.12 0.21 -0.04 3.15 3.46 3k4fA1 PHE 207 HB3 0.03 -0.06 -0.07 -0.04 3.06 2.93 3k4fA1 PHE 207 HD2 0.07 0.19 -0.04 -0.04 7.28 7.47 3k4fA1 PHE 207 HE2 0.28 -0.02 -0.01 -0.04 7.38 7.59 3k4fA1 PHE 207 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 3k4fA1 LEU 208 H 0.09 0.58 -0.20 -0.55 8.37 8.29 3k4fA1 LEU 208 HA 0.06 -0.01 0.50 -0.75 4.35 4.15 3k4fA1 LEU 208 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 3k4fA1 LEU 208 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 3k4fA1 LEU 208 HG 0.05 0.20 0.06 -0.04 1.64 1.91 3k4fA1 LEU 208 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 3k4fA1 LEU 208 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 3k4fA1 LEU 209 H -0.11 0.63 -0.10 -0.55 8.37 8.25 3k4fA1 LEU 209 HA -0.12 -0.00 0.54 -0.75 4.35 4.02 3k4fA1 LEU 209 HB2 -0.62 0.17 0.17 -0.04 1.64 1.32 3k4fA1 LEU 209 HB3 -0.73 -0.08 0.02 -0.04 1.64 0.82 3k4fA1 LEU 209 HG -0.14 0.15 0.03 -0.04 1.64 1.64 3k4fA1 LEU 209 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.64 3k4fA1 LEU 209 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 3k4fA1 ASN 210 H -0.10 0.44 -0.26 -0.55 8.53 8.06 3k4fA1 ASN 210 HA 0.17 0.02 0.59 -0.75 4.76 4.78 3k4fA1 ASN 210 HB2 -0.03 0.18 0.21 -0.04 2.88 3.20 3k4fA1 ASN 210 HB3 0.11 -0.05 0.00 -0.04 2.79 2.82 3k4fA1 ASN 210 HD21 0.16 -0.09 -0.07 -0.04 7.03 6.98 3k4fA1 ASN 210 HD22 -0.12 0.46 0.05 -0.04 7.74 8.10 3k4fA1 ILE 211 H 0.06 0.55 -0.04 -0.55 8.25 8.27 3k4fA1 ILE 211 HA 0.11 0.01 0.47 -0.75 4.18 4.03 3k4fA1 ILE 211 HB 0.06 0.07 0.20 -0.04 1.89 2.18 3k4fA1 ILE 211 HG12 0.06 -0.04 -0.09 -0.04 1.49 1.38 3k4fA1 ILE 211 HG13 0.09 0.09 0.08 -0.04 1.21 1.43 3k4fA1 ILE 211 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 3k4fA1 ILE 211 HD13 0.10 0.04 -0.05 -0.04 0.88 0.93 3k4fA1 GLN 212 H 0.02 0.73 -0.05 -0.55 8.47 8.63 3k4fA1 GLN 212 HA 0.02 0.01 0.43 -0.75 4.36 4.06 3k4fA1 GLN 212 HB2 -0.02 0.11 0.16 -0.04 2.15 2.37 3k4fA1 GLN 212 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.90 3k4fA1 GLN 212 HG2 0.00 -0.06 0.04 -0.04 2.40 2.35 3k4fA1 GLN 212 HG3 0.00 0.14 0.10 -0.04 2.39 2.59 3k4fA1 GLN 212 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.81 3k4fA1 GLN 212 HE22 -0.01 0.04 -0.16 -0.04 7.69 7.52 3k4fA1 LEU 213 H 0.03 0.41 -0.45 -0.55 8.37 7.81 3k4fA1 LEU 213 HA -0.08 -0.07 0.49 -0.75 4.35 3.94 3k4fA1 LEU 213 HB2 0.02 0.13 0.10 -0.04 1.64 1.85 3k4fA1 LEU 213 HB3 -0.02 0.17 0.22 -0.04 1.64 1.97 3k4fA1 LEU 213 HG -0.53 -0.03 -0.26 -0.04 1.64 0.78 3k4fA1 LEU 213 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 3k4fA1 LEU 213 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.62 3k4fA1 PHE 214 H 0.18 0.64 0.00 -0.55 8.34 8.61 3k4fA1 PHE 214 HA -0.19 0.01 0.42 -0.75 4.62 4.10 3k4fA1 PHE 214 HB2 -0.02 0.16 0.16 -0.04 3.15 3.41 3k4fA1 PHE 214 HB3 -0.00 -0.14 0.05 -0.04 3.06 2.93 3k4fA1 PHE 214 HD2 -0.32 0.14 0.04 -0.04 7.28 7.10 3k4fA1 PHE 214 HE2 -0.23 0.01 -0.03 -0.04 7.38 7.09 3k4fA1 PHE 214 HZ -0.14 0.01 -0.04 -0.04 7.32 7.11 3k4fA1 GLU 215 H 0.09 0.52 -0.27 -0.55 8.60 8.39 3k4fA1 GLU 215 HA 0.08 -0.01 0.64 -0.75 4.29 4.25 3k4fA1 GLU 215 HB2 0.04 0.11 0.15 -0.04 2.09 2.35 3k4fA1 GLU 215 HB3 0.03 -0.02 0.00 -0.04 1.99 1.97 3k4fA1 GLU 215 HG2 0.06 -0.07 0.06 -0.04 2.34 2.35 3k4fA1 GLU 215 HG3 0.08 0.09 0.05 -0.04 2.34 2.52 3k4fA1 GLU 216 H -0.02 0.47 -0.12 -0.55 8.60 8.39 3k4fA1 GLU 216 HA -0.01 0.05 0.51 -0.75 4.29 4.08 3k4fA1 GLU 216 HB2 -0.04 0.11 0.20 -0.04 2.09 2.32 3k4fA1 GLU 216 HB3 -0.08 0.11 0.22 -0.04 1.99 2.20 3k4fA1 GLU 216 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 3k4fA1 GLU 216 HG3 -0.04 0.01 0.06 -0.04 2.34 2.34 3k4fA1 LEU 217 H -0.12 0.59 -0.02 -0.55 8.37 8.26 3k4fA1 LEU 217 HA -0.09 0.03 0.39 -0.75 4.35 3.92 3k4fA1 LEU 217 HB2 -0.36 0.03 0.09 -0.04 1.64 1.35 3k4fA1 LEU 217 HB3 -0.30 -0.00 -0.01 -0.04 1.64 1.29 3k4fA1 LEU 217 HG -0.39 0.26 -0.04 -0.04 1.64 1.42 3k4fA1 LEU 217 HD13 -0.78 -0.01 -0.12 -0.04 0.93 -0.02 3k4fA1 LEU 217 HD23 -0.19 -0.03 -0.05 -0.04 0.89 0.58 3k4fA1 GLN 218 H 0.04 0.42 -0.27 -0.55 8.47 8.12 3k4fA1 GLN 218 HA 0.20 0.02 0.48 -0.75 4.36 4.30 3k4fA1 GLN 218 HB2 0.24 -0.08 0.17 -0.04 2.15 2.44 3k4fA1 GLN 218 HB3 0.11 0.15 0.21 -0.04 2.02 2.45 3k4fA1 GLN 218 HG2 0.10 -0.08 0.01 -0.04 2.40 2.38 3k4fA1 GLN 218 HG3 0.08 0.08 -0.23 -0.04 2.39 2.28 3k4fA1 GLN 218 HE21 0.05 0.03 -0.05 -0.04 6.97 6.96 3k4fA1 GLN 218 HE22 0.05 0.03 -0.05 -0.04 7.69 7.68 3k4fA1 GLU 219 H 0.03 0.41 -0.23 -0.55 8.60 8.26 3k4fA1 GLU 219 HA 0.03 0.05 0.45 -0.75 4.29 4.07 3k4fA1 GLU 219 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 3k4fA1 GLU 219 HB3 0.01 0.09 0.17 -0.04 1.99 2.21 3k4fA1 GLU 219 HG2 0.02 0.02 -0.07 -0.04 2.34 2.26 3k4fA1 GLU 219 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 3k4fA1 LEU 220 H 0.01 0.45 -0.15 -0.55 8.37 8.14 3k4fA1 LEU 220 HA 0.02 0.07 0.41 -0.75 4.35 4.10 3k4fA1 LEU 220 HB2 -0.01 0.06 0.13 -0.04 1.64 1.78 3k4fA1 LEU 220 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.57 3k4fA1 LEU 220 HG -0.01 0.07 0.02 -0.04 1.64 1.67 3k4fA1 LEU 220 HD13 -0.04 -0.05 -0.09 -0.04 0.93 0.71 3k4fA1 LEU 220 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 3k4fA1 LEU 221 H 0.04 0.38 -0.30 -0.55 8.37 7.95 3k4fA1 LEU 221 HA 0.03 0.01 0.44 -0.75 4.35 4.08 3k4fA1 LEU 221 HB2 0.10 0.13 0.14 -0.04 1.64 1.97 3k4fA1 LEU 221 HB3 0.05 -0.08 0.07 -0.04 1.64 1.64 3k4fA1 LEU 221 HG 0.08 0.13 0.03 -0.04 1.64 1.83 3k4fA1 LEU 221 HD13 0.33 -0.03 -0.01 -0.04 0.93 1.17 3k4fA1 LEU 221 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 3k4fA1 THR 222 H 0.01 0.36 -0.52 -0.55 8.28 7.59 3k4fA1 THR 222 HA -0.20 0.08 0.92 -0.75 4.39 4.43 3k4fA1 THR 222 HB -0.02 -0.05 0.07 -0.04 4.32 4.28 3k4fA1 THR 222 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 3k4fA1 HIS 223 H 0.15 0.07 -0.02 -0.55 8.41 8.06 3k4fA1 HIS 223 HA 0.03 0.25 0.08 -0.75 4.63 4.24 3k4fA1 HIS 223 HB2 0.02 -0.00 0.06 -0.04 3.26 3.30 3k4fA1 HIS 223 HB3 0.02 0.01 0.04 -0.04 3.20 3.23 3k4fA1 HIS 223 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 3k4fA1 HIS 223 HE1 0.02 -0.01 0.03 -0.04 7.75 7.74