============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 3 0.900 67.652 -9.930 5.963 -99.200 -91.000 TYR 7 0.840 52.644 -14.884 4.872 -99.200 -91.000 PHE 8 1.000 51.636 -6.640 8.145 -99.200 -91.000 TYR 22 0.840 41.824 -14.150 4.561 -99.200 -91.000 TYR 27 0.840 53.890 -5.727 3.112 -99.200 -91.000 PHE 33 1.000 56.488 -13.166 0.845 -99.200 -91.000 PHE 36 1.000 42.771 -15.846 -0.935 -99.200 -91.000 TYR 45 0.840 48.478 -16.386 0.294 -99.200 -91.000 TRP 51 1.040 61.961 -11.615 -4.431 -99.200 -91.000 TRP6 51 1.020 61.123 -12.961 -2.695 -99.200 -91.000 TYR 59 0.840 55.120 -20.801 -2.233 -99.200 -91.000 TRP 60 1.040 52.690 -19.877 -6.965 -99.200 -91.000 TRP6 60 1.020 52.990 -17.999 -5.558 -99.200 -91.000 TRP 73 1.040 40.519 -19.718 12.779 -99.200 -91.000 TRP6 73 1.020 40.890 -17.543 13.694 -99.200 -91.000 PHE 74 1.000 41.190 -13.975 9.843 -99.200 -91.000 TYR 84 0.840 33.663 -14.870 22.130 -99.200 -91.000 TYR 85 0.840 34.192 -7.613 22.011 -99.200 -91.000 HIS 93 0.900 30.624 -5.766 13.756 -99.200 -91.000 TRP 107 1.040 70.535 -14.469 7.469 -99.200 -91.000 TRP6 107 1.020 70.120 -15.549 5.421 -99.200 -91.000 TYR 113 0.840 56.640 -9.675 16.336 -99.200 -91.000 PHE 116 1.000 44.435 -13.915 15.921 -99.200 -91.000 TYR 118 0.840 35.387 -7.655 16.733 -99.200 -91.000 TYR 123 0.840 39.598 -11.088 20.964 -99.200 -91.000 TRP 133 1.040 47.491 -17.944 23.913 -99.200 -91.000 TRP6 133 1.020 47.814 -17.379 21.655 -99.200 -91.000 TRP 147 1.040 42.326 -19.746 20.570 -99.200 -91.000 TRP6 147 1.020 43.221 -17.886 19.463 -99.200 -91.000 HIS 155 0.900 49.170 -24.606 14.027 -99.200 -91.000 TYR 156 0.840 48.486 -19.939 16.403 -99.200 -91.000 TYR 159 0.840 54.231 -19.662 10.466 -99.200 -91.000 TRP 167 1.040 59.072 -22.872 3.644 -99.200 -91.000 TRP6 167 1.020 58.990 -23.312 1.314 -99.200 -91.000 HIS 169 0.900 67.177 -19.228 7.642 -99.200 -91.000 TYR 171 0.840 59.591 -17.190 0.967 -99.200 -91.000 HIS 188 0.900 66.361 17.293 -3.759 -99.200 -91.000 HIS 191 0.900 65.914 29.495 -0.645 -99.200 -91.000 HIS 192 0.900 60.007 25.252 -1.725 -99.200 -91.000 TRP 204 1.040 62.566 17.905 -1.143 -99.200 -91.000 TRP6 204 1.020 60.483 16.925 -1.627 -99.200 -91.000 PHE 208 1.000 63.865 6.847 2.577 -99.200 -91.000 TYR 209 0.840 63.965 -2.061 1.093 -99.200 -91.000 TRP 217 1.040 65.800 21.071 8.150 -99.200 -91.000 TRP6 217 1.020 67.302 22.275 6.788 -99.200 -91.000 PHE 241 1.000 59.136 2.570 1.768 -99.200 -91.000 TRP 244 1.040 58.241 16.990 2.320 -99.200 -91.000 TRP6 244 1.020 57.547 18.581 3.923 -99.200 -91.000 TYR 257 0.840 68.526 28.199 10.340 -99.200 -91.000 TYR 262 0.840 71.278 11.445 11.828 -99.200 -91.000 HIS 263 0.900 68.107 4.324 4.491 -99.200 -91.000 TRP 274 1.040 69.471 27.955 -1.428 -99.200 -91.000 TRP6 274 1.020 68.331 26.736 -3.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7vA1 GLY 1 HA2 0.00 -0.15 0.17 -0.51 4.01 3.53 1s7vA1 GLY 1 HA3 -0.07 -0.02 0.20 -0.51 4.01 3.62 1s7vA1 PRO 2 HA -0.11 0.16 0.08 -0.51 4.44 4.06 1s7vA1 PRO 2 HB2 -0.06 0.05 0.03 -0.04 2.28 2.26 1s7vA1 PRO 2 HB3 -0.03 -0.15 0.10 -0.04 2.02 1.90 1s7vA1 PRO 2 HG2 -0.08 0.03 0.01 -0.04 2.03 1.94 1s7vA1 PRO 2 HG3 -0.04 -0.03 0.05 -0.04 2.03 1.96 1s7vA1 PRO 2 HD2 -0.10 0.16 0.16 -0.04 3.68 3.86 1s7vA1 PRO 2 HD3 -0.05 0.03 0.14 -0.04 3.65 3.73 1s7vA1 HIS 3 H -0.05 0.32 0.23 -0.55 8.41 8.37 1s7vA1 HIS 3 HA -0.03 0.16 0.67 -0.75 4.63 4.68 1s7vA1 HIS 3 HB2 -0.28 -0.07 -0.06 -0.04 3.26 2.81 1s7vA1 HIS 3 HB3 -0.15 -0.09 0.08 -0.04 3.20 2.99 1s7vA1 HIS 3 HD2 -0.56 -0.11 -0.14 -0.04 6.97 6.12 1s7vA1 HIS 3 HE1 0.05 0.03 -0.11 -0.04 7.75 7.68 1s7vA1 SER 4 H 0.11 0.25 0.25 -0.55 8.46 8.52 1s7vA1 SER 4 HA 0.07 0.28 1.00 -0.75 4.49 5.09 1s7vA1 SER 4 HB2 0.09 0.07 0.02 -0.04 3.95 4.09 1s7vA1 SER 4 HB3 0.07 0.06 -0.18 -0.04 3.93 3.84 1s7vA1 MET 5 H 0.11 0.56 0.40 -0.55 8.47 8.99 1s7vA1 MET 5 HA 0.15 0.35 1.05 -0.75 4.52 5.32 1s7vA1 MET 5 HB2 0.15 0.02 0.14 -0.04 2.15 2.42 1s7vA1 MET 5 HB3 0.20 -0.09 0.25 -0.04 2.03 2.34 1s7vA1 MET 5 HG2 0.51 -0.07 -0.13 -0.04 2.63 2.90 1s7vA1 MET 5 HG3 0.30 0.12 0.08 -0.04 2.56 3.02 1s7vA1 MET 5 HE3 0.28 0.00 0.05 -0.04 2.10 2.39 1s7vA1 ARG 6 H 0.20 0.60 0.34 -0.55 8.46 9.04 1s7vA1 ARG 6 HA 0.04 0.37 1.03 -0.75 4.34 5.03 1s7vA1 ARG 6 HB2 0.06 -0.10 0.11 -0.04 1.90 1.93 1s7vA1 ARG 6 HB3 -0.84 0.04 -0.10 -0.04 1.80 0.85 1s7vA1 ARG 6 HG2 0.02 -0.05 -0.43 -0.04 1.67 1.16 1s7vA1 ARG 6 HG3 0.01 -0.02 -0.14 -0.04 1.67 1.48 1s7vA1 ARG 6 HD2 -0.43 -0.02 -0.13 -0.04 3.22 2.60 1s7vA1 ARG 6 HD3 -0.13 0.07 -0.19 -0.04 3.22 2.93 1s7vA1 TYR 7 H 0.19 0.58 0.34 -0.55 8.29 8.85 1s7vA1 TYR 7 HA 0.13 0.30 1.10 -0.75 4.56 5.34 1s7vA1 TYR 7 HB2 0.02 -0.03 0.11 -0.04 3.06 3.12 1s7vA1 TYR 7 HB3 0.08 0.00 -0.06 -0.04 2.98 2.96 1s7vA1 TYR 7 HD2 0.16 -0.01 -0.20 -0.04 7.15 7.06 1s7vA1 TYR 7 HE2 0.03 0.00 -0.14 -0.04 6.85 6.71 1s7vA1 PHE 8 H 0.30 0.75 0.35 -0.55 8.34 9.18 1s7vA1 PHE 8 HA 0.08 0.20 1.06 -0.75 4.62 5.20 1s7vA1 PHE 8 HB2 0.11 -0.03 0.23 -0.04 3.15 3.43 1s7vA1 PHE 8 HB3 0.04 0.02 0.03 -0.04 3.06 3.11 1s7vA1 PHE 8 HD2 0.12 0.05 -0.06 -0.04 7.28 7.36 1s7vA1 PHE 8 HE2 -0.17 -0.02 -0.09 -0.04 7.38 7.06 1s7vA1 PHE 8 HZ -0.14 0.00 -0.10 -0.04 7.32 7.04 1s7vA1 GLU 9 H 0.14 0.76 0.41 -0.55 8.60 9.37 1s7vA1 GLU 9 HA -0.10 0.36 1.31 -0.75 4.29 5.11 1s7vA1 GLU 9 HB2 0.13 -0.08 0.08 -0.04 2.09 2.19 1s7vA1 GLU 9 HB3 -0.18 0.03 0.01 -0.04 1.99 1.81 1s7vA1 GLU 9 HG2 0.14 -0.02 -0.19 -0.04 2.34 2.23 1s7vA1 GLU 9 HG3 0.15 -0.00 -0.29 -0.04 2.34 2.16 1s7vA1 THR 10 H -0.33 0.74 0.44 -0.55 8.28 8.58 1s7vA1 THR 10 HA -0.00 0.29 1.09 -0.75 4.39 5.01 1s7vA1 THR 10 HB -0.09 -0.05 0.18 -0.04 4.32 4.32 1s7vA1 THR 10 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1s7vA1 ALA 11 H 0.05 0.58 0.39 -0.55 8.40 8.87 1s7vA1 ALA 11 HA 0.06 0.41 0.94 -0.75 4.34 4.99 1s7vA1 ALA 11 HB3 0.22 -0.01 0.02 -0.04 1.41 1.59 1s7vA1 VAL 12 H 0.07 0.59 0.23 -0.55 8.24 8.59 1s7vA1 VAL 12 HA 0.09 0.26 1.20 -0.75 4.13 4.93 1s7vA1 VAL 12 HB 0.03 -0.07 0.10 -0.04 2.12 2.14 1s7vA1 VAL 12 HG13 0.01 0.06 -0.02 -0.04 0.97 0.97 1s7vA1 VAL 12 HG23 0.02 0.01 -0.13 -0.04 0.95 0.80 1s7vA1 SER 13 H 0.12 0.59 0.34 -0.55 8.46 8.96 1s7vA1 SER 13 HA 0.08 0.08 0.73 -0.75 4.49 4.62 1s7vA1 SER 13 HB2 0.15 -0.42 0.14 -0.04 3.95 3.78 1s7vA1 SER 13 HB3 0.13 0.12 -0.05 -0.04 3.93 4.08 1s7vA1 ARG 14 H 0.04 0.28 0.12 -0.55 8.46 8.35 1s7vA1 PRO 15 HA 0.02 -0.01 0.44 -0.51 4.44 4.38 1s7vA1 PRO 15 HB2 -0.00 0.04 0.08 -0.04 2.28 2.35 1s7vA1 PRO 15 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 1s7vA1 PRO 15 HG2 -0.02 0.04 0.02 -0.04 2.03 2.02 1s7vA1 PRO 15 HG3 -0.01 -0.11 -0.01 -0.04 2.03 1.86 1s7vA1 PRO 15 HD2 -0.02 0.09 0.11 -0.04 3.68 3.82 1s7vA1 PRO 15 HD3 -0.03 0.25 -0.23 -0.04 3.65 3.61 1s7vA1 GLY 16 H 0.02 0.12 0.12 -0.55 8.43 8.14 1s7vA1 GLY 16 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1s7vA1 GLY 16 HA3 0.01 0.20 0.83 -0.51 4.01 4.54 1s7vA1 LEU 17 H 0.02 0.32 -0.02 -0.55 8.37 8.14 1s7vA1 LEU 17 HA 0.01 0.12 0.70 -0.75 4.35 4.43 1s7vA1 LEU 17 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1s7vA1 LEU 17 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 1s7vA1 LEU 17 HG 0.02 0.01 -0.34 -0.04 1.64 1.29 1s7vA1 LEU 17 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1s7vA1 LEU 17 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1s7vA1 GLU 18 H 0.01 0.11 0.16 -0.55 8.60 8.34 1s7vA1 GLU 19 H 0.02 0.06 -0.12 -0.55 8.60 8.02 1s7vA1 GLU 19 HA 0.04 0.23 0.88 -0.75 4.29 4.69 1s7vA1 GLU 19 HB2 0.03 -0.10 0.04 -0.04 2.09 2.02 1s7vA1 GLU 19 HB3 0.05 0.09 -0.05 -0.04 1.99 2.04 1s7vA1 GLU 19 HG2 0.03 0.07 -0.00 -0.04 2.34 2.39 1s7vA1 GLU 19 HG3 0.03 -0.06 -0.07 -0.04 2.34 2.19 1s7vA1 PRO 20 HA 0.06 0.09 0.60 -0.51 4.44 4.68 1s7vA1 PRO 20 HB2 0.11 -0.01 -0.24 -0.04 2.28 2.10 1s7vA1 PRO 20 HB3 0.09 -0.05 -0.03 -0.04 2.02 1.98 1s7vA1 PRO 20 HG2 0.12 -0.01 -0.09 -0.04 2.03 2.01 1s7vA1 PRO 20 HG3 0.09 0.03 -0.03 -0.04 2.03 2.08 1s7vA1 PRO 20 HD2 0.06 0.05 0.21 -0.04 3.68 3.96 1s7vA1 PRO 20 HD3 0.05 0.24 0.24 -0.04 3.65 4.13 1s7vA1 ARG 21 H 0.06 0.39 0.28 -0.55 8.46 8.64 1s7vA1 ARG 21 HA 0.07 0.06 0.53 -0.75 4.34 4.25 1s7vA1 ARG 21 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 1s7vA1 ARG 21 HB3 0.03 0.03 0.21 -0.04 1.80 2.03 1s7vA1 ARG 21 HG2 -0.01 -0.00 -0.08 -0.04 1.67 1.54 1s7vA1 ARG 21 HG3 0.01 0.02 -0.31 -0.04 1.67 1.34 1s7vA1 ARG 21 HD2 -0.02 -0.14 -0.01 -0.04 3.22 3.01 1s7vA1 ARG 21 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 1s7vA1 TYR 22 H 0.18 0.13 0.26 -0.55 8.29 8.31 1s7vA1 TYR 22 HA -0.04 0.35 1.14 -0.75 4.56 5.26 1s7vA1 TYR 22 HB2 0.03 0.04 0.00 -0.04 3.06 3.09 1s7vA1 TYR 22 HB3 0.11 -0.04 0.14 -0.04 2.98 3.16 1s7vA1 TYR 22 HD2 -0.10 -0.04 -0.20 -0.04 7.15 6.77 1s7vA1 TYR 22 HE2 -0.48 -0.05 -0.19 -0.04 6.85 6.09 1s7vA1 ILE 23 H -0.45 0.78 0.42 -0.55 8.25 8.45 1s7vA1 ILE 23 HA -0.18 0.28 1.06 -0.75 4.18 4.58 1s7vA1 ILE 23 HB -0.14 -0.01 0.14 -0.04 1.89 1.84 1s7vA1 ILE 23 HG12 -0.09 -0.02 0.12 -0.04 1.49 1.45 1s7vA1 ILE 23 HG13 -0.07 -0.10 -0.47 -0.04 1.21 0.52 1s7vA1 ILE 23 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1s7vA1 ILE 23 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 1s7vA1 SER 24 H -0.11 0.64 0.39 -0.55 8.46 8.84 1s7vA1 SER 24 HA -0.06 0.33 1.05 -0.75 4.49 5.05 1s7vA1 SER 24 HB2 -0.07 -0.00 -0.09 -0.04 3.95 3.75 1s7vA1 SER 24 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 1s7vA1 VAL 25 H 0.17 0.65 0.37 -0.55 8.24 8.87 1s7vA1 VAL 25 HA 0.04 0.25 1.16 -0.75 4.13 4.83 1s7vA1 VAL 25 HB 0.33 -0.04 0.13 -0.04 2.12 2.50 1s7vA1 VAL 25 HG13 -0.10 0.03 0.02 -0.04 0.97 0.88 1s7vA1 VAL 25 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 1s7vA1 GLY 26 H -0.21 0.64 0.36 -0.55 8.43 8.67 1s7vA1 GLY 26 HA2 -0.37 0.31 1.12 -0.51 4.01 4.56 1s7vA1 GLY 26 HA3 -0.84 -0.04 0.34 -0.51 4.01 2.96 1s7vA1 TYR 27 H 0.33 0.82 0.40 -0.55 8.29 9.28 1s7vA1 TYR 27 HA 0.37 0.28 0.83 -0.75 4.56 5.30 1s7vA1 TYR 27 HB2 0.30 -0.01 0.10 -0.04 3.06 3.42 1s7vA1 TYR 27 HB3 0.24 -0.17 -0.11 -0.04 2.98 2.90 1s7vA1 TYR 27 HD2 0.32 -0.02 -0.45 -0.04 7.15 6.96 1s7vA1 TYR 27 HE2 0.09 0.03 -0.15 -0.04 6.85 6.79 1s7vA1 VAL 28 H 0.22 0.52 0.17 -0.55 8.24 8.60 1s7vA1 VAL 28 HA 0.06 0.26 1.03 -0.75 4.13 4.72 1s7vA1 VAL 28 HB 0.03 0.03 0.17 -0.04 2.12 2.32 1s7vA1 VAL 28 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.77 1s7vA1 VAL 28 HG23 -0.60 -0.03 0.02 -0.04 0.95 0.30 1s7vA1 ASP 29 H 0.15 0.64 0.18 -0.55 8.40 8.81 1s7vA1 ASP 29 HA 0.15 -0.03 0.35 -0.75 4.63 4.35 1s7vA1 ASP 29 HB2 0.24 0.15 -0.16 -0.04 2.71 2.90 1s7vA1 ASP 29 HB3 0.28 0.06 0.26 -0.04 2.70 3.26 1s7vA1 ASN 30 H 0.29 0.00 -0.33 -0.55 8.53 7.94 1s7vA1 ASN 30 HA 0.29 -0.05 0.18 -0.75 4.76 4.43 1s7vA1 ASN 30 HB2 0.16 0.17 -0.09 -0.04 2.88 3.08 1s7vA1 ASN 30 HB3 0.07 -0.03 0.02 -0.04 2.79 2.81 1s7vA1 ASN 30 HD21 0.03 0.01 -0.15 -0.04 7.03 6.88 1s7vA1 ASN 30 HD22 0.02 0.11 -0.21 -0.04 7.74 7.62 1s7vA1 LYS 31 H 0.42 0.21 -0.60 -0.55 8.42 7.90 1s7vA1 LYS 31 HA 0.34 0.06 0.65 -0.75 4.32 4.62 1s7vA1 LYS 31 HB2 0.25 0.08 0.10 -0.04 1.87 2.26 1s7vA1 LYS 31 HB3 0.29 0.22 0.09 -0.04 1.79 2.35 1s7vA1 LYS 31 HG2 0.18 -0.02 -0.03 -0.04 1.46 1.56 1s7vA1 LYS 31 HG3 0.24 -0.05 -0.30 -0.04 1.46 1.30 1s7vA1 LYS 31 HD2 0.10 -0.14 0.08 -0.04 1.69 1.69 1s7vA1 LYS 31 HD3 0.05 0.01 0.07 -0.04 1.68 1.78 1s7vA1 LYS 31 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 1s7vA1 LYS 31 HE3 0.14 -0.11 0.01 -0.04 2.99 2.99 1s7vA1 GLU 32 H 0.04 0.14 0.08 -0.55 8.60 8.31 1s7vA1 GLU 32 HA -0.65 0.10 0.49 -0.75 4.29 3.48 1s7vA1 GLU 32 HB2 -0.22 -0.02 0.14 -0.04 2.09 1.94 1s7vA1 GLU 32 HB3 -0.16 0.09 0.09 -0.04 1.99 1.97 1s7vA1 GLU 32 HG2 -0.34 0.01 0.06 -0.04 2.34 2.02 1s7vA1 GLU 32 HG3 -0.82 -0.04 0.02 -0.04 2.34 1.45 1s7vA1 PHE 33 H -0.04 0.51 0.43 -0.55 8.34 8.69 1s7vA1 PHE 33 HA -0.28 0.19 0.83 -0.75 4.62 4.61 1s7vA1 PHE 33 HB2 -0.67 -0.07 0.10 -0.04 3.15 2.47 1s7vA1 PHE 33 HB3 -0.02 0.12 -0.11 -0.04 3.06 3.00 1s7vA1 PHE 33 HD2 -0.30 0.03 -0.22 -0.04 7.28 6.74 1s7vA1 PHE 33 HE2 -0.36 -0.01 -0.24 -0.04 7.38 6.72 1s7vA1 PHE 33 HZ 0.15 -0.01 -0.14 -0.04 7.32 7.28 1s7vA1 VAL 34 H -0.53 0.26 0.37 -0.55 8.24 7.78 1s7vA1 VAL 34 HA -0.12 0.39 0.70 -0.75 4.13 4.34 1s7vA1 VAL 34 HB 0.13 -0.01 0.04 -0.04 2.12 2.24 1s7vA1 VAL 34 HG13 -0.27 -0.00 -0.21 -0.04 0.97 0.44 1s7vA1 VAL 34 HG23 -0.77 -0.04 -0.10 -0.04 0.95 0.00 1s7vA1 ARG 35 H 0.14 0.35 0.33 -0.55 8.46 8.73 1s7vA1 ARG 35 HA 0.06 0.27 0.98 -0.75 4.34 4.89 1s7vA1 ARG 35 HB2 -0.06 0.04 0.05 -0.04 1.90 1.89 1s7vA1 ARG 35 HB3 -0.07 0.02 -0.09 -0.04 1.80 1.62 1s7vA1 ARG 35 HG2 -0.09 -0.00 -0.11 -0.04 1.67 1.43 1s7vA1 ARG 35 HG3 -0.09 0.00 -0.44 -0.04 1.67 1.10 1s7vA1 ARG 35 HD2 -0.07 0.03 -0.08 -0.04 3.22 3.06 1s7vA1 ARG 35 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 1s7vA1 PHE 36 H -0.01 0.69 0.41 -0.55 8.34 8.88 1s7vA1 PHE 36 HA -0.21 0.30 0.69 -0.75 4.62 4.65 1s7vA1 PHE 36 HB2 -1.16 -0.01 -0.13 -0.04 3.15 1.81 1s7vA1 PHE 36 HB3 -0.58 -0.06 0.07 -0.04 3.06 2.46 1s7vA1 PHE 36 HD2 -0.10 -0.10 -0.40 -0.04 7.28 6.64 1s7vA1 PHE 36 HE2 0.09 0.09 -0.30 -0.04 7.38 7.22 1s7vA1 PHE 36 HZ 0.01 0.08 -0.19 -0.04 7.32 7.18 1s7vA1 ASP 37 H -0.79 0.26 0.10 -0.55 8.40 7.43 1s7vA1 ASP 37 HA -0.16 0.24 1.03 -0.75 4.63 4.99 1s7vA1 ASP 37 HB2 -0.17 0.05 -0.11 -0.04 2.71 2.44 1s7vA1 ASP 37 HB3 -0.22 -0.04 0.15 -0.04 2.70 2.55 1s7vA1 SER 38 H -0.01 0.60 0.32 -0.55 8.46 8.82 1s7vA1 SER 38 HA -0.15 0.08 0.27 -0.75 4.49 3.94 1s7vA1 SER 38 HB2 0.14 0.08 0.15 -0.04 3.95 4.27 1s7vA1 SER 38 HB3 0.37 0.01 0.18 -0.04 3.93 4.46 1s7vA1 ASP 39 H -0.08 -0.07 -0.32 -0.55 8.40 7.39 1s7vA1 ASP 39 HA -0.03 0.15 0.61 -0.75 4.63 4.61 1s7vA1 ASP 39 HB2 -0.06 -0.08 0.03 -0.04 2.71 2.56 1s7vA1 ASP 39 HB3 -0.05 0.02 -0.10 -0.04 2.70 2.53 1s7vA1 ALA 40 H -0.14 0.06 -0.14 -0.55 8.40 7.63 1s7vA1 ALA 40 HA -0.09 -0.03 0.36 -0.75 4.34 3.83 1s7vA1 ALA 40 HB3 -0.17 0.00 0.02 -0.04 1.41 1.22 1s7vA1 GLU 41 H -0.07 0.05 0.13 -0.55 8.60 8.18 1s7vA1 ASN 42 H -0.08 -0.01 -0.39 -0.55 8.53 7.50 1s7vA1 ASN 42 HA -0.03 0.22 0.75 -0.75 4.76 4.94 1s7vA1 ASN 42 HB2 -0.03 0.01 -0.09 -0.04 2.88 2.73 1s7vA1 ASN 42 HB3 -0.05 -0.07 0.07 -0.04 2.79 2.69 1s7vA1 ASN 42 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 1s7vA1 ASN 42 HD22 -0.05 -0.04 -0.00 -0.04 7.74 7.61 1s7vA1 PRO 43 HA -0.35 -0.05 0.28 -0.51 4.44 3.81 1s7vA1 PRO 43 HB2 0.06 -0.05 0.04 -0.04 2.28 2.29 1s7vA1 PRO 43 HB3 -0.41 -0.05 -0.06 -0.04 2.02 1.46 1s7vA1 PRO 43 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 1s7vA1 PRO 43 HG3 -0.11 0.31 -0.05 -0.04 2.03 2.14 1s7vA1 PRO 43 HD2 -0.01 0.03 0.05 -0.04 3.68 3.71 1s7vA1 PRO 43 HD3 -0.05 0.30 -0.46 -0.04 3.65 3.39 1s7vA1 ARG 44 H -0.30 0.21 0.25 -0.55 8.46 8.07 1s7vA1 ARG 44 HA 0.33 -0.01 0.55 -0.75 4.34 4.46 1s7vA1 ARG 44 HB2 0.08 0.11 -0.12 -0.04 1.90 1.93 1s7vA1 ARG 44 HB3 -0.02 0.04 -0.08 -0.04 1.80 1.70 1s7vA1 ARG 44 HG2 0.15 0.35 -0.05 -0.04 1.67 2.08 1s7vA1 ARG 44 HG3 0.19 -0.08 0.07 -0.04 1.67 1.81 1s7vA1 ARG 44 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.11 1s7vA1 ARG 44 HD3 -0.08 -0.03 -0.06 -0.04 3.22 3.01 1s7vA1 TYR 45 H 0.46 0.07 0.13 -0.55 8.29 8.40 1s7vA1 TYR 45 HA 0.23 0.25 0.72 -0.75 4.56 4.99 1s7vA1 TYR 45 HB2 0.34 -0.02 0.08 -0.04 3.06 3.42 1s7vA1 TYR 45 HB3 0.52 0.02 -0.08 -0.04 2.98 3.40 1s7vA1 TYR 45 HD2 0.11 -0.02 -0.38 -0.04 7.15 6.82 1s7vA1 TYR 45 HE2 0.05 0.00 -0.18 -0.04 6.85 6.68 1s7vA1 GLU 46 H 0.09 0.41 0.41 -0.55 8.60 8.96 1s7vA1 GLU 46 HA -0.60 0.20 0.87 -0.75 4.29 4.00 1s7vA1 GLU 46 HB2 -0.15 -0.06 0.05 -0.04 2.09 1.88 1s7vA1 GLU 46 HB3 -0.26 0.07 0.05 -0.04 1.99 1.81 1s7vA1 GLU 46 HG2 -0.14 0.03 -0.57 -0.04 2.34 1.63 1s7vA1 GLU 46 HG3 -0.15 -0.05 -0.01 -0.04 2.34 2.10 1s7vA1 PRO 47 HA -0.03 0.16 0.64 -0.51 4.44 4.70 1s7vA1 PRO 47 HB2 -0.14 0.01 -0.09 -0.04 2.28 2.03 1s7vA1 PRO 47 HB3 0.04 0.07 -0.07 -0.04 2.02 2.02 1s7vA1 PRO 47 HG2 -0.26 0.02 0.09 -0.04 2.03 1.83 1s7vA1 PRO 47 HG3 -0.33 0.09 0.05 -0.04 2.03 1.81 1s7vA1 PRO 47 HD2 -0.59 0.09 0.23 -0.04 3.68 3.37 1s7vA1 PRO 47 HD3 -1.60 0.16 0.13 -0.04 3.65 2.29 1s7vA1 ARG 48 H -0.17 0.58 0.04 -0.55 8.46 8.35 1s7vA1 ARG 48 HA -0.13 0.19 0.71 -0.75 4.34 4.35 1s7vA1 ARG 48 HB2 -0.16 -0.13 -0.47 -0.04 1.90 1.10 1s7vA1 ARG 48 HB3 -0.12 0.02 -0.02 -0.04 1.80 1.63 1s7vA1 ARG 48 HG2 -0.13 0.06 -0.45 -0.04 1.67 1.11 1s7vA1 ARG 48 HG3 -0.13 -0.03 -0.32 -0.04 1.67 1.14 1s7vA1 ARG 48 HD2 -0.12 0.17 -0.17 -0.04 3.22 3.06 1s7vA1 ARG 48 HD3 -0.11 -0.02 -0.24 -0.04 3.22 2.81 1s7vA1 ALA 49 H -0.26 0.16 -0.00 -0.55 8.40 7.75 1s7vA1 ALA 49 HA -0.16 0.22 0.55 -0.75 4.34 4.20 1s7vA1 ALA 49 HB3 -0.51 0.06 0.10 -0.04 1.41 1.01 1s7vA1 PRO 50 HA -0.06 0.08 0.40 -0.51 4.44 4.35 1s7vA1 PRO 50 HB2 0.09 0.04 0.02 -0.04 2.28 2.39 1s7vA1 PRO 50 HB3 0.02 0.05 0.08 -0.04 2.02 2.14 1s7vA1 PRO 50 HG2 0.03 0.09 0.08 -0.04 2.03 2.18 1s7vA1 PRO 50 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1s7vA1 PRO 50 HD2 -0.01 0.14 0.21 -0.04 3.68 3.98 1s7vA1 PRO 50 HD3 -0.06 0.20 0.12 -0.04 3.65 3.86 1s7vA1 TRP 51 H -0.11 0.13 -0.24 -0.55 7.97 7.20 1s7vA1 TRP 51 HA 0.04 0.14 0.38 -0.75 4.62 4.43 1s7vA1 TRP 51 HB2 0.04 0.09 -0.17 -0.04 3.23 3.15 1s7vA1 TRP 51 HB3 0.03 0.01 0.08 -0.04 3.23 3.31 1s7vA1 TRP 51 HD1 0.01 0.01 0.03 -0.04 7.22 7.22 1s7vA1 TRP 51 HE1 -0.01 0.09 -0.01 -0.04 10.20 10.23 1s7vA1 TRP 51 HE3 0.05 -0.00 -0.42 -0.04 7.59 7.18 1s7vA1 TRP 51 HZ2 -0.13 0.06 -0.03 -0.04 7.44 7.29 1s7vA1 TRP 51 HZ3 -0.16 -0.04 -0.05 -0.04 7.13 6.84 1s7vA1 TRP 51 HH2 -0.69 -0.05 -0.04 -0.04 7.19 6.37 1s7vA1 MET 52 H -0.90 0.20 -0.18 -0.55 8.47 7.04 1s7vA1 MET 52 HA -0.02 0.06 0.51 -0.75 4.52 4.32 1s7vA1 MET 52 HB2 -0.51 0.11 0.21 -0.04 2.15 1.91 1s7vA1 MET 52 HB3 0.01 -0.03 0.07 -0.04 2.03 2.05 1s7vA1 MET 52 HG2 -1.98 -0.03 0.04 -0.04 2.63 0.62 1s7vA1 MET 52 HG3 -0.22 0.10 0.05 -0.04 2.56 2.45 1s7vA1 MET 52 HE3 -0.28 -0.01 -0.03 -0.04 2.10 1.73 1s7vA1 GLU 53 H -0.03 0.36 -0.48 -0.55 8.60 7.91 1s7vA1 GLU 53 HA 0.13 0.01 0.34 -0.75 4.29 4.01 1s7vA1 GLU 53 HB2 0.02 0.39 0.22 -0.04 2.09 2.67 1s7vA1 GLU 53 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1s7vA1 GLU 53 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.32 1s7vA1 GLU 53 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 1s7vA1 GLN 54 H 0.13 0.25 -0.53 -0.55 8.47 7.77 1s7vA1 GLN 54 HA 0.12 0.13 0.56 -0.75 4.36 4.42 1s7vA1 GLN 54 HB2 0.13 0.11 0.07 -0.04 2.15 2.42 1s7vA1 GLN 54 HB3 0.10 -0.07 0.14 -0.04 2.02 2.15 1s7vA1 GLN 54 HG2 0.10 0.03 -0.03 -0.04 2.40 2.46 1s7vA1 GLN 54 HG3 0.09 -0.02 0.03 -0.04 2.39 2.44 1s7vA1 GLN 54 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.89 1s7vA1 GLN 54 HE22 0.07 -0.01 -0.18 -0.04 7.69 7.53 1s7vA1 GLU 55 H 0.10 0.43 -0.20 -0.55 8.60 8.38 1s7vA1 GLU 55 HA -0.05 0.01 0.78 -0.75 4.29 4.28 1s7vA1 GLU 55 HB2 -0.66 0.11 0.08 -0.04 2.09 1.58 1s7vA1 GLU 55 HB3 -0.93 -0.13 0.07 -0.04 1.99 0.96 1s7vA1 GLU 55 HG2 -0.20 0.06 0.05 -0.04 2.34 2.22 1s7vA1 GLU 55 HG3 -1.19 -0.04 0.03 -0.04 2.34 1.10 1s7vA1 GLY 56 H 0.03 0.01 0.17 -0.55 8.43 8.09 1s7vA1 GLY 56 HA2 0.18 0.27 0.50 -0.51 4.01 4.45 1s7vA1 GLY 56 HA3 0.12 -0.02 0.35 -0.51 4.01 3.95 1s7vA1 PRO 57 HA 0.40 0.11 0.41 -0.51 4.44 4.85 1s7vA1 PRO 57 HB2 0.13 0.00 0.03 -0.04 2.28 2.40 1s7vA1 PRO 57 HB3 0.15 0.07 0.10 -0.04 2.02 2.30 1s7vA1 PRO 57 HG2 0.11 0.06 0.10 -0.04 2.03 2.25 1s7vA1 PRO 57 HG3 0.15 0.11 0.11 -0.04 2.03 2.36 1s7vA1 PRO 57 HD2 0.13 0.07 0.23 -0.04 3.68 4.07 1s7vA1 PRO 57 HD3 0.17 0.25 0.23 -0.04 3.65 4.27 1s7vA1 GLU 58 H 0.12 0.12 -0.22 -0.55 8.60 8.07 1s7vA1 GLU 58 HA 0.07 0.10 0.46 -0.75 4.29 4.17 1s7vA1 GLU 58 HB2 0.07 0.04 0.08 -0.04 2.09 2.24 1s7vA1 GLU 58 HB3 0.08 -0.03 0.05 -0.04 1.99 2.05 1s7vA1 GLU 58 HG2 0.02 -0.00 -0.21 -0.04 2.34 2.11 1s7vA1 GLU 58 HG3 0.04 0.01 0.04 -0.04 2.34 2.38 1s7vA1 TYR 59 H 0.10 0.11 -0.13 -0.55 8.29 7.82 1s7vA1 TYR 59 HA -0.20 0.02 0.49 -0.75 4.56 4.11 1s7vA1 TYR 59 HB2 -0.18 -0.06 0.13 -0.04 3.06 2.91 1s7vA1 TYR 59 HB3 -0.57 0.25 0.08 -0.04 2.98 2.70 1s7vA1 TYR 59 HD2 -1.14 0.03 -0.18 -0.04 7.15 5.81 1s7vA1 TYR 59 HE2 -0.77 0.01 -0.09 -0.04 6.85 5.96 1s7vA1 TRP 60 H 0.05 0.39 -0.22 -0.55 7.97 7.64 1s7vA1 TRP 60 HA 0.12 -0.00 0.31 -0.75 4.62 4.29 1s7vA1 TRP 60 HB2 0.11 0.05 0.09 -0.04 3.23 3.44 1s7vA1 TRP 60 HB3 0.12 0.06 0.07 -0.04 3.23 3.43 1s7vA1 TRP 60 HD1 0.10 -0.08 -0.35 -0.04 7.22 6.85 1s7vA1 TRP 60 HE1 0.02 0.33 -0.10 -0.04 10.20 10.42 1s7vA1 TRP 60 HE3 0.20 -0.07 -0.10 -0.04 7.59 7.58 1s7vA1 TRP 60 HZ2 -0.10 0.22 -0.06 -0.04 7.44 7.46 1s7vA1 TRP 60 HZ3 0.10 -0.10 -0.31 -0.04 7.13 6.78 1s7vA1 TRP 60 HH2 -0.10 -0.01 -0.12 -0.04 7.19 6.91 1s7vA1 GLU 61 H 0.16 0.45 -0.20 -0.55 8.60 8.46 1s7vA1 GLU 61 HA 0.14 0.07 0.44 -0.75 4.29 4.18 1s7vA1 GLU 61 HB2 0.12 0.04 0.10 -0.04 2.09 2.31 1s7vA1 GLU 61 HB3 0.07 0.04 0.14 -0.04 1.99 2.20 1s7vA1 GLU 61 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.33 1s7vA1 GLU 61 HG3 0.04 -0.03 -0.12 -0.04 2.34 2.19 1s7vA1 ARG 62 H -0.05 0.56 -0.06 -0.55 8.46 8.35 1s7vA1 ARG 62 HA -0.05 0.05 0.50 -0.75 4.34 4.08 1s7vA1 ARG 62 HB2 -0.14 0.23 0.19 -0.04 1.90 2.14 1s7vA1 ARG 62 HB3 -0.23 -0.02 -0.01 -0.04 1.80 1.50 1s7vA1 ARG 62 HG2 -0.07 -0.03 0.07 -0.04 1.67 1.60 1s7vA1 ARG 62 HG3 -0.05 0.01 0.03 -0.04 1.67 1.61 1s7vA1 ARG 62 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.12 1s7vA1 ARG 62 HD3 -0.09 0.00 -0.02 -0.04 3.22 3.08 1s7vA1 GLU 63 H -0.27 0.59 -0.02 -0.55 8.60 8.35 1s7vA1 GLU 63 HA -0.22 0.03 0.55 -0.75 4.29 3.90 1s7vA1 GLU 63 HB2 -0.18 0.12 0.07 -0.04 2.09 2.05 1s7vA1 GLU 63 HB3 -0.50 -0.07 -0.02 -0.04 1.99 1.37 1s7vA1 GLU 63 HG2 -1.04 0.14 0.06 -0.04 2.34 1.46 1s7vA1 GLU 63 HG3 -0.98 -0.00 -0.05 -0.04 2.34 1.27 1s7vA1 THR 64 H 0.15 0.56 -0.22 -0.55 8.28 8.22 1s7vA1 THR 64 HA 0.25 -0.09 0.47 -0.75 4.39 4.27 1s7vA1 THR 64 HB 0.15 0.16 0.23 -0.04 4.32 4.81 1s7vA1 THR 64 HG23 0.20 -0.01 0.01 -0.04 1.22 1.38 1s7vA1 GLN 65 H 0.02 0.40 -0.38 -0.55 8.47 7.96 1s7vA1 GLN 65 HA -0.01 0.02 0.31 -0.75 4.36 3.92 1s7vA1 GLN 65 HB2 -0.03 0.16 0.19 -0.04 2.15 2.44 1s7vA1 GLN 65 HB3 -0.02 -0.06 0.00 -0.04 2.02 1.89 1s7vA1 GLN 65 HG2 0.02 0.04 0.07 -0.04 2.40 2.48 1s7vA1 GLN 65 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 1s7vA1 GLN 65 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1s7vA1 GLN 65 HE22 0.01 0.00 0.00 -0.04 7.69 7.67 1s7vA1 LYS 66 H -0.04 0.39 -0.24 -0.55 8.42 7.97 1s7vA1 LYS 66 HA -0.07 0.02 0.52 -0.75 4.32 4.03 1s7vA1 LYS 66 HB2 -0.06 0.18 0.21 -0.04 1.87 2.16 1s7vA1 LYS 66 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.60 1s7vA1 LYS 66 HG2 -0.12 -0.05 0.02 -0.04 1.46 1.28 1s7vA1 LYS 66 HG3 -0.09 -0.00 0.03 -0.04 1.46 1.35 1s7vA1 LYS 66 HD2 -0.16 -0.00 -0.05 -0.04 1.69 1.44 1s7vA1 LYS 66 HD3 -0.20 0.02 0.01 -0.04 1.68 1.47 1s7vA1 LYS 66 HE2 -0.24 -0.01 -0.03 -0.04 2.99 2.67 1s7vA1 LYS 66 HE3 -0.17 -0.02 -0.03 -0.04 2.99 2.73 1s7vA1 ALA 67 H -0.02 0.52 -0.16 -0.55 8.40 8.19 1s7vA1 ALA 67 HA -0.20 -0.03 0.36 -0.75 4.34 3.71 1s7vA1 ALA 67 HB3 -1.04 0.04 0.02 -0.04 1.41 0.39 1s7vA1 LYS 68 H -0.19 0.59 -0.14 -0.55 8.42 8.12 1s7vA1 LYS 68 HA -0.14 0.02 0.40 -0.75 4.32 3.86 1s7vA1 LYS 68 HB2 -0.04 0.08 0.12 -0.04 1.87 1.99 1s7vA1 LYS 68 HB3 -0.01 -0.04 0.00 -0.04 1.79 1.70 1s7vA1 LYS 68 HG2 -0.01 0.17 0.01 -0.04 1.46 1.59 1s7vA1 LYS 68 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 1s7vA1 LYS 68 HD2 0.07 -0.03 0.01 -0.04 1.69 1.70 1s7vA1 LYS 68 HD3 0.14 -0.06 -0.04 -0.04 1.68 1.68 1s7vA1 LYS 68 HE2 0.29 0.06 -0.06 -0.04 2.99 3.24 1s7vA1 LYS 68 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 1s7vA1 GLY 69 H -0.09 0.58 -0.17 -0.55 8.43 8.20 1s7vA1 GLY 69 HA2 -0.01 0.03 0.54 -0.51 4.01 4.06 1s7vA1 GLY 69 HA3 -0.04 0.08 0.31 -0.51 4.01 3.85 1s7vA1 GLN 70 H -0.12 0.72 -0.04 -0.55 8.47 8.49 1s7vA1 GLN 70 HA 0.08 -0.03 0.47 -0.75 4.36 4.13 1s7vA1 GLN 70 HB2 -0.24 0.12 0.11 -0.04 2.15 2.10 1s7vA1 GLN 70 HB3 0.13 -0.07 -0.07 -0.04 2.02 1.97 1s7vA1 GLN 70 HG2 -0.06 0.21 0.01 -0.04 2.40 2.52 1s7vA1 GLN 70 HG3 0.07 -0.06 -0.11 -0.04 2.39 2.24 1s7vA1 GLN 70 HE21 -0.15 -0.02 -0.08 -0.04 6.97 6.68 1s7vA1 GLN 70 HE22 0.17 -0.00 -0.10 -0.04 7.69 7.72 1s7vA1 GLU 71 H -0.41 0.68 -0.21 -0.55 8.60 8.11 1s7vA1 GLU 71 HA -0.37 -0.04 0.38 -0.75 4.29 3.51 1s7vA1 GLU 71 HB2 -0.29 0.03 0.10 -0.04 2.09 1.89 1s7vA1 GLU 71 HB3 -0.10 0.21 0.15 -0.04 1.99 2.21 1s7vA1 GLU 71 HG2 0.02 -0.00 -0.18 -0.04 2.34 2.14 1s7vA1 GLU 71 HG3 0.04 -0.05 0.03 -0.04 2.34 2.31 1s7vA1 GLN 72 H -0.01 0.44 -0.23 -0.55 8.47 8.13 1s7vA1 GLN 72 HA 0.03 0.02 0.41 -0.75 4.36 4.07 1s7vA1 GLN 72 HB2 0.05 0.14 0.19 -0.04 2.15 2.49 1s7vA1 GLN 72 HB3 0.02 -0.07 0.05 -0.04 2.02 1.98 1s7vA1 GLN 72 HG2 0.00 0.23 0.14 -0.04 2.40 2.74 1s7vA1 GLN 72 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 1s7vA1 GLN 72 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 1s7vA1 GLN 72 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 1s7vA1 TRP 73 H 0.24 0.58 -0.15 -0.55 7.97 8.10 1s7vA1 TRP 73 HA -0.06 -0.01 0.33 -0.75 4.62 4.12 1s7vA1 TRP 73 HB2 -0.06 0.08 0.08 -0.04 3.23 3.29 1s7vA1 TRP 73 HB3 -0.05 0.08 0.13 -0.04 3.23 3.35 1s7vA1 TRP 73 HD1 -0.09 0.02 -0.03 -0.04 7.22 7.08 1s7vA1 TRP 73 HE1 -0.13 -0.01 -0.05 -0.04 10.20 9.97 1s7vA1 TRP 73 HE3 -0.92 0.09 -0.42 -0.04 7.59 6.30 1s7vA1 TRP 73 HZ2 0.06 -0.01 -0.08 -0.04 7.44 7.37 1s7vA1 TRP 73 HZ3 -0.59 -0.01 -0.13 -0.04 7.13 6.36 1s7vA1 TRP 73 HH2 -0.40 -0.02 -0.09 -0.04 7.19 6.63 1s7vA1 PHE 74 H 0.53 0.79 -0.09 -0.55 8.34 9.02 1s7vA1 PHE 74 HA 0.28 -0.04 0.47 -0.75 4.62 4.57 1s7vA1 PHE 74 HB2 0.18 0.16 0.09 -0.04 3.15 3.54 1s7vA1 PHE 74 HB3 0.25 -0.05 -0.05 -0.04 3.06 3.17 1s7vA1 PHE 74 HD2 0.28 0.17 -0.05 -0.04 7.28 7.64 1s7vA1 PHE 74 HE2 0.33 -0.03 -0.21 -0.04 7.38 7.42 1s7vA1 PHE 74 HZ 0.27 -0.03 -0.14 -0.04 7.32 7.39 1s7vA1 ARG 75 H 0.16 0.60 -0.22 -0.55 8.46 8.45 1s7vA1 ARG 75 HA 0.07 -0.01 0.37 -0.75 4.34 4.02 1s7vA1 ARG 75 HB2 0.06 -0.00 0.12 -0.04 1.90 2.03 1s7vA1 ARG 75 HB3 0.04 0.16 0.24 -0.04 1.80 2.21 1s7vA1 ARG 75 HG2 -0.02 -0.01 -0.31 -0.04 1.67 1.29 1s7vA1 ARG 75 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1s7vA1 ARG 75 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.18 1s7vA1 ARG 75 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1s7vA1 VAL 76 H -0.09 0.53 -0.13 -0.55 8.24 7.99 1s7vA1 VAL 76 HA -0.14 0.03 0.35 -0.75 4.13 3.62 1s7vA1 VAL 76 HB -0.31 0.09 0.13 -0.04 2.12 1.99 1s7vA1 VAL 76 HG13 -0.22 -0.02 -0.08 -0.04 0.97 0.61 1s7vA1 VAL 76 HG23 -0.09 0.04 0.03 -0.04 0.95 0.90 1s7vA1 SER 77 H -0.44 0.59 -0.10 -0.55 8.46 7.96 1s7vA1 SER 77 HA -0.52 -0.03 0.40 -0.75 4.49 3.58 1s7vA1 SER 77 HB2 -0.58 0.07 0.14 -0.04 3.95 3.54 1s7vA1 SER 77 HB3 -0.62 -0.09 -0.02 -0.04 3.93 3.17 1s7vA1 LEU 78 H -0.11 0.78 -0.15 -0.55 8.37 8.35 1s7vA1 LEU 78 HA -0.09 -0.05 0.43 -0.75 4.35 3.89 1s7vA1 LEU 78 HB2 0.03 0.28 0.16 -0.04 1.64 2.07 1s7vA1 LEU 78 HB3 0.01 0.01 -0.09 -0.04 1.64 1.52 1s7vA1 LEU 78 HG 0.13 -0.05 -0.11 -0.04 1.64 1.57 1s7vA1 LEU 78 HD13 0.22 -0.03 -0.13 -0.04 0.93 0.95 1s7vA1 LEU 78 HD23 0.20 0.01 -0.23 -0.04 0.89 0.84 1s7vA1 ARG 79 H -0.14 0.46 -0.21 -0.55 8.46 8.02 1s7vA1 ARG 79 HA -0.13 0.04 0.50 -0.75 4.34 4.00 1s7vA1 ARG 79 HB2 -0.13 0.16 0.20 -0.04 1.90 2.09 1s7vA1 ARG 79 HB3 -0.12 -0.05 -0.02 -0.04 1.80 1.57 1s7vA1 ARG 79 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.59 1s7vA1 ARG 79 HG3 -0.05 0.09 0.06 -0.04 1.67 1.73 1s7vA1 ARG 79 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 1s7vA1 ARG 79 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.13 1s7vA1 ASN 80 H -0.31 0.62 0.04 -0.55 8.53 8.33 1s7vA1 ASN 80 HA -0.38 0.00 0.43 -0.75 4.76 4.06 1s7vA1 ASN 80 HB2 -0.53 0.09 0.18 -0.04 2.88 2.57 1s7vA1 ASN 80 HB3 -0.74 -0.07 0.02 -0.04 2.79 1.96 1s7vA1 ASN 80 HD21 -0.25 -0.02 -0.07 -0.04 7.03 6.66 1s7vA1 ASN 80 HD22 -0.31 -0.04 -0.03 -0.04 7.74 7.31 1s7vA1 LEU 81 H -0.47 0.59 -0.36 -0.55 8.37 7.59 1s7vA1 LEU 81 HA -0.56 -0.07 0.29 -0.75 4.35 3.26 1s7vA1 LEU 81 HB2 -0.57 0.22 0.14 -0.04 1.64 1.39 1s7vA1 LEU 81 HB3 -1.01 -0.08 -0.01 -0.04 1.64 0.50 1s7vA1 LEU 81 HG -0.62 0.02 0.00 -0.04 1.64 1.00 1s7vA1 LEU 81 HD13 -0.67 -0.01 -0.12 -0.04 0.93 0.09 1s7vA1 LEU 81 HD23 -0.76 -0.04 -0.03 -0.04 0.89 0.01 1s7vA1 LEU 82 H -0.23 0.42 -0.17 -0.55 8.37 7.84 1s7vA1 LEU 82 HA -0.08 -0.04 0.45 -0.75 4.35 3.93 1s7vA1 LEU 82 HB2 -0.15 0.08 0.26 -0.04 1.64 1.79 1s7vA1 LEU 82 HB3 -0.10 0.02 0.13 -0.04 1.64 1.66 1s7vA1 LEU 82 HG -0.06 0.29 -0.01 -0.04 1.64 1.82 1s7vA1 LEU 82 HD13 -0.34 -0.02 -0.07 -0.04 0.93 0.45 1s7vA1 LEU 82 HD23 -0.05 -0.04 0.02 -0.04 0.89 0.78 1s7vA1 GLY 83 H -0.15 0.42 -0.11 -0.55 8.43 8.04 1s7vA1 GLY 83 HA2 -0.01 0.05 0.45 -0.51 4.01 3.99 1s7vA1 GLY 83 HA3 -0.05 0.04 0.33 -0.51 4.01 3.83 1s7vA1 TYR 84 H -0.12 0.43 -0.05 -0.55 8.29 8.00 1s7vA1 TYR 84 HA -0.17 0.01 0.40 -0.75 4.56 4.04 1s7vA1 TYR 84 HB2 -0.22 0.08 0.13 -0.04 3.06 3.01 1s7vA1 TYR 84 HB3 -0.42 -0.15 0.03 -0.04 2.98 2.40 1s7vA1 TYR 84 HD2 -0.11 -0.06 -0.06 -0.04 7.15 6.88 1s7vA1 TYR 84 HE2 -0.14 -0.04 -0.05 -0.04 6.85 6.58 1s7vA1 TYR 85 H 0.16 0.55 -0.25 -0.55 8.29 8.20 1s7vA1 TYR 85 HA 0.08 0.10 0.86 -0.75 4.56 4.85 1s7vA1 TYR 85 HB2 0.12 0.13 0.08 -0.04 3.06 3.35 1s7vA1 TYR 85 HB3 0.12 -0.04 0.11 -0.04 2.98 3.14 1s7vA1 TYR 85 HD2 0.06 0.16 0.04 -0.04 7.15 7.36 1s7vA1 TYR 85 HE2 0.11 -0.04 -0.02 -0.04 6.85 6.86 1s7vA1 ASN 86 H 0.07 0.34 -0.31 -0.55 8.53 8.08 1s7vA1 ASN 86 HA 0.04 0.04 0.33 -0.75 4.76 4.42 1s7vA1 ASN 86 HB2 0.03 0.01 -0.11 -0.04 2.88 2.78 1s7vA1 ASN 86 HB3 0.06 0.09 -0.13 -0.04 2.79 2.78 1s7vA1 ASN 86 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 1s7vA1 ASN 86 HD22 0.03 -0.00 0.03 -0.04 7.74 7.76 1s7vA1 GLN 87 H 0.09 0.38 -0.17 -0.55 8.47 8.22 1s7vA1 GLN 87 HA 0.09 0.01 0.64 -0.75 4.36 4.35 1s7vA1 GLN 87 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 1s7vA1 GLN 87 HB3 0.11 -0.02 -0.04 -0.04 2.02 2.03 1s7vA1 GLN 87 HG2 0.15 -0.02 -0.02 -0.04 2.40 2.47 1s7vA1 GLN 87 HG3 0.20 0.07 -0.20 -0.04 2.39 2.42 1s7vA1 GLN 87 HE21 0.07 -0.08 -0.03 -0.04 6.97 6.89 1s7vA1 GLN 87 HE22 0.10 0.01 -0.02 -0.04 7.69 7.75 1s7vA1 SER 88 H 0.07 0.05 -0.01 -0.55 8.46 8.02 1s7vA1 SER 88 HA 0.03 0.12 0.21 -0.75 4.49 4.10 1s7vA1 SER 88 HB2 0.04 0.03 0.16 -0.04 3.95 4.14 1s7vA1 SER 88 HB3 0.03 -0.08 0.16 -0.04 3.93 4.00 1s7vA1 ALA 89 H 0.03 0.11 0.13 -0.55 8.40 8.13 1s7vA1 ALA 89 HA 0.03 0.25 0.93 -0.75 4.34 4.79 1s7vA1 ALA 89 HB3 0.02 -0.01 0.03 -0.04 1.41 1.42 1s7vA1 GLY 90 H 0.06 0.14 0.08 -0.55 8.43 8.17 1s7vA1 GLY 90 HA2 0.06 0.03 0.28 -0.51 4.01 3.87 1s7vA1 GLY 90 HA3 0.04 0.01 0.65 -0.51 4.01 4.20 1s7vA1 GLY 91 H 0.01 0.04 0.11 -0.55 8.43 8.04 1s7vA1 GLY 91 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 1s7vA1 GLY 91 HA3 -0.09 0.16 0.52 -0.51 4.01 4.10 1s7vA1 SER 92 H -0.26 0.16 0.12 -0.55 8.46 7.93 1s7vA1 SER 92 HA -0.11 0.18 0.66 -0.75 4.49 4.47 1s7vA1 SER 92 HB2 -0.07 0.02 0.10 -0.04 3.95 3.97 1s7vA1 SER 92 HB3 -0.12 -0.08 0.13 -0.04 3.93 3.83 1s7vA1 HIS 93 H 0.01 0.26 0.16 -0.55 8.41 8.29 1s7vA1 HIS 93 HA -0.10 0.16 0.92 -0.75 4.63 4.85 1s7vA1 HIS 93 HB2 0.09 -0.03 -0.03 -0.04 3.26 3.25 1s7vA1 HIS 93 HB3 0.08 -0.01 0.03 -0.04 3.20 3.26 1s7vA1 HIS 93 HD2 0.04 0.03 -0.35 -0.04 6.97 6.64 1s7vA1 HIS 93 HE1 0.01 -0.03 -0.08 -0.04 7.75 7.60 1s7vA1 THR 94 H -0.07 0.14 0.26 -0.55 8.28 8.06 1s7vA1 THR 94 HA 0.13 0.41 1.15 -0.75 4.39 5.32 1s7vA1 THR 94 HB 0.05 0.10 0.09 -0.04 4.32 4.52 1s7vA1 THR 94 HG23 -0.03 0.01 -0.25 -0.04 1.22 0.91 1s7vA1 LEU 95 H 0.22 0.68 0.41 -0.55 8.37 9.12 1s7vA1 LEU 95 HA 0.36 0.24 1.09 -0.75 4.35 5.29 1s7vA1 LEU 95 HB2 0.35 -0.00 -0.08 -0.04 1.64 1.86 1s7vA1 LEU 95 HB3 0.52 -0.03 0.19 -0.04 1.64 2.29 1s7vA1 LEU 95 HG 0.71 -0.02 -0.11 -0.04 1.64 2.19 1s7vA1 LEU 95 HD13 0.19 0.03 0.03 -0.04 0.93 1.14 1s7vA1 LEU 95 HD23 0.15 -0.00 -0.10 -0.04 0.89 0.90 1s7vA1 GLN 96 H 0.34 0.70 0.43 -0.55 8.47 9.39 1s7vA1 GLN 96 HA 0.24 0.41 1.21 -0.75 4.36 5.47 1s7vA1 GLN 96 HB2 0.20 -0.13 0.13 -0.04 2.15 2.31 1s7vA1 GLN 96 HB3 0.17 0.05 0.02 -0.04 2.02 2.22 1s7vA1 GLN 96 HG2 0.10 0.08 -0.01 -0.04 2.40 2.53 1s7vA1 GLN 96 HG3 0.13 -0.09 -0.37 -0.04 2.39 2.02 1s7vA1 GLN 96 HE21 0.06 0.02 -0.09 -0.04 6.97 6.91 1s7vA1 GLN 96 HE22 0.08 0.04 -0.09 -0.04 7.69 7.68 1s7vA1 GLN 97 H 0.23 0.69 0.41 -0.55 8.47 9.26 1s7vA1 GLN 97 HA -0.13 0.34 1.14 -0.75 4.36 4.96 1s7vA1 GLN 97 HB2 0.24 -0.02 -0.06 -0.04 2.15 2.27 1s7vA1 GLN 97 HB3 0.30 -0.05 0.11 -0.04 2.02 2.34 1s7vA1 GLN 97 HG2 -0.18 -0.03 -0.35 -0.04 2.40 1.80 1s7vA1 GLN 97 HG3 -0.84 0.06 0.00 -0.04 2.39 1.57 1s7vA1 GLN 97 HE21 -0.25 -0.01 -0.09 -0.04 6.97 6.58 1s7vA1 GLN 97 HE22 -0.36 0.00 -0.11 -0.04 7.69 7.19 1s7vA1 MET 98 H -0.10 0.62 0.39 -0.55 8.47 8.82 1s7vA1 MET 98 HA -0.11 0.32 1.13 -0.75 4.52 5.10 1s7vA1 MET 98 HB2 -0.02 -0.06 0.07 -0.04 2.15 2.10 1s7vA1 MET 98 HB3 -0.17 0.02 -0.14 -0.04 2.03 1.70 1s7vA1 MET 98 HG2 0.06 0.04 0.02 -0.04 2.63 2.71 1s7vA1 MET 98 HG3 0.16 -0.05 -0.15 -0.04 2.56 2.48 1s7vA1 MET 98 HE3 0.05 -0.01 -0.11 -0.04 2.10 1.98 1s7vA1 SER 99 H -0.14 0.55 0.37 -0.55 8.46 8.70 1s7vA1 SER 99 HA 0.04 0.20 0.72 -0.75 4.49 4.69 1s7vA1 SER 99 HB2 0.02 0.07 0.22 -0.04 3.95 4.22 1s7vA1 SER 99 HB3 -0.12 -0.03 -0.22 -0.04 3.93 3.52 1s7vA1 GLY 100 H 0.19 0.49 0.44 -0.55 8.43 9.00 1s7vA1 GLY 100 HA2 0.26 -0.05 0.36 -0.51 4.01 4.07 1s7vA1 GLY 100 HA3 0.18 0.43 1.11 -0.51 4.01 5.22 1s7vA1 CYS 101 H 0.15 0.47 0.44 -0.55 8.50 9.01 1s7vA1 CYS 101 HA 0.09 0.31 1.20 -0.75 4.58 5.43 1s7vA1 CYS 101 HB2 0.00 0.07 -0.02 -0.04 2.97 2.98 1s7vA1 CYS 101 HB3 -0.01 0.03 -0.07 -0.04 2.97 2.87 1s7vA1 ASP 102 H 0.07 0.65 0.43 -0.55 8.40 9.00 1s7vA1 ASP 102 HA 0.08 0.25 1.06 -0.75 4.63 5.26 1s7vA1 ASP 102 HB2 0.06 -0.16 0.25 -0.04 2.71 2.82 1s7vA1 ASP 102 HB3 0.07 0.10 0.02 -0.04 2.70 2.85 1s7vA1 LEU 103 H 0.03 0.75 0.32 -0.55 8.37 8.92 1s7vA1 LEU 103 HA 0.04 0.17 0.76 -0.75 4.35 4.57 1s7vA1 LEU 103 HB2 -0.02 0.02 0.02 -0.04 1.64 1.63 1s7vA1 LEU 103 HB3 0.08 -0.09 -0.21 -0.04 1.64 1.39 1s7vA1 LEU 103 HG -0.01 -0.02 -0.20 -0.04 1.64 1.36 1s7vA1 LEU 103 HD13 -0.04 0.06 -0.11 -0.04 0.93 0.80 1s7vA1 LEU 103 HD23 0.03 -0.01 -0.39 -0.04 0.89 0.47 1s7vA1 GLY 104 H 0.07 0.52 0.20 -0.55 8.43 8.67 1s7vA1 GLY 104 HA2 0.03 0.16 0.71 -0.51 4.01 4.40 1s7vA1 GLY 104 HA3 0.06 0.00 0.39 -0.51 4.01 3.95 1s7vA1 SER 105 H 0.05 0.16 0.09 -0.55 8.46 8.21 1s7vA1 SER 105 HA 0.13 0.41 0.06 -0.75 4.49 4.34 1s7vA1 SER 105 HB2 0.06 0.11 0.05 -0.04 3.95 4.12 1s7vA1 SER 105 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 1s7vA1 ASP 106 H 0.13 -0.10 -0.49 -0.55 8.40 7.38 1s7vA1 ASP 106 HA 0.05 0.25 0.70 -0.75 4.63 4.87 1s7vA1 ASP 106 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 1s7vA1 ASP 106 HB3 0.04 0.02 -0.00 -0.04 2.70 2.71 1s7vA1 TRP 107 H 0.38 0.42 -0.35 -0.55 7.97 7.86 1s7vA1 TRP 107 HA 0.07 0.09 0.21 -0.75 4.62 4.24 1s7vA1 TRP 107 HB2 -0.10 0.23 -0.11 -0.04 3.23 3.21 1s7vA1 TRP 107 HB3 -0.26 -0.07 0.16 -0.04 3.23 3.02 1s7vA1 TRP 107 HD1 0.04 0.01 -0.34 -0.04 7.22 6.89 1s7vA1 TRP 107 HE1 0.16 0.17 -0.05 -0.04 10.20 10.44 1s7vA1 TRP 107 HE3 -1.01 -0.05 -0.01 -0.04 7.59 6.48 1s7vA1 TRP 107 HZ2 -0.10 0.06 -0.07 -0.04 7.44 7.29 1s7vA1 TRP 107 HZ3 -0.28 -0.03 0.00 -0.04 7.13 6.79 1s7vA1 TRP 107 HH2 -0.17 -0.02 -0.10 -0.04 7.19 6.86 1s7vA1 ARG 108 H 0.18 -0.05 -0.22 -0.55 8.46 7.81 1s7vA1 ARG 108 HA 0.15 0.20 0.77 -0.75 4.34 4.71 1s7vA1 ARG 108 HB2 0.08 -0.10 -0.04 -0.04 1.90 1.79 1s7vA1 ARG 108 HB3 0.06 0.07 -0.01 -0.04 1.80 1.87 1s7vA1 ARG 108 HG2 0.12 0.12 -0.25 -0.04 1.67 1.61 1s7vA1 ARG 108 HG3 0.06 -0.01 -0.07 -0.04 1.67 1.61 1s7vA1 ARG 108 HD2 0.09 0.01 0.03 -0.04 3.22 3.31 1s7vA1 ARG 108 HD3 0.07 0.03 -0.04 -0.04 3.22 3.24 1s7vA1 LEU 109 H 0.04 0.16 0.15 -0.55 8.37 8.17 1s7vA1 LEU 109 HA 0.01 0.10 0.42 -0.75 4.35 4.14 1s7vA1 LEU 109 HB2 -0.02 0.05 0.14 -0.04 1.64 1.76 1s7vA1 LEU 109 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1s7vA1 LEU 109 HG -0.04 -0.02 -0.39 -0.04 1.64 1.15 1s7vA1 LEU 109 HD13 -0.04 0.05 -0.08 -0.04 0.93 0.82 1s7vA1 LEU 109 HD23 -0.05 -0.00 -0.15 -0.04 0.89 0.65 1s7vA1 LEU 110 H 0.01 0.78 0.50 -0.55 8.37 9.11 1s7vA1 LEU 110 HA -0.00 0.12 0.79 -0.75 4.35 4.50 1s7vA1 LEU 110 HB2 0.02 -0.05 -0.15 -0.04 1.64 1.42 1s7vA1 LEU 110 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 1s7vA1 LEU 110 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1s7vA1 LEU 110 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1s7vA1 LEU 110 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1s7vA1 ARG 111 H -0.03 0.32 0.32 -0.55 8.46 8.51 1s7vA1 ARG 111 HA -0.14 0.14 0.69 -0.75 4.34 4.28 1s7vA1 ARG 111 HB2 -0.09 0.09 -0.19 -0.04 1.90 1.66 1s7vA1 ARG 111 HB3 -0.12 -0.08 -0.02 -0.04 1.80 1.55 1s7vA1 ARG 111 HG2 -1.11 -0.02 -0.22 -0.04 1.67 0.29 1s7vA1 ARG 111 HG3 -0.41 -0.00 0.16 -0.04 1.67 1.38 1s7vA1 ARG 111 HD2 -0.12 0.02 0.04 -0.04 3.22 3.12 1s7vA1 ARG 111 HD3 -0.06 -0.03 -0.04 -0.04 3.22 3.04 1s7vA1 GLY 112 H -0.25 0.23 0.21 -0.55 8.43 8.07 1s7vA1 GLY 112 HA2 -0.11 0.25 1.07 -0.51 4.01 4.71 1s7vA1 GLY 112 HA3 -0.12 -0.00 0.33 -0.51 4.01 3.71 1s7vA1 TYR 113 H 0.09 0.54 0.39 -0.55 8.29 8.75 1s7vA1 TYR 113 HA 0.00 0.18 0.92 -0.75 4.56 4.90 1s7vA1 TYR 113 HB2 -0.00 -0.05 0.03 -0.04 3.06 3.00 1s7vA1 TYR 113 HB3 -0.00 -0.01 -0.08 -0.04 2.98 2.85 1s7vA1 TYR 113 HD2 0.02 0.03 -0.21 -0.04 7.15 6.95 1s7vA1 TYR 113 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 1s7vA1 LEU 114 H 0.10 0.27 0.11 -0.55 8.37 8.30 1s7vA1 LEU 114 HA -0.06 0.21 0.63 -0.75 4.35 4.37 1s7vA1 LEU 114 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.56 1s7vA1 LEU 114 HB3 -0.01 -0.10 0.22 -0.04 1.64 1.71 1s7vA1 LEU 114 HG -0.91 -0.04 -0.01 -0.04 1.64 0.64 1s7vA1 LEU 114 HD13 -0.17 0.00 -0.17 -0.04 0.93 0.55 1s7vA1 LEU 114 HD23 -0.28 0.02 0.07 -0.04 0.89 0.66 1s7vA1 GLN 115 H -0.14 0.62 0.35 -0.55 8.47 8.76 1s7vA1 GLN 115 HA 0.31 0.20 1.04 -0.75 4.36 5.15 1s7vA1 GLN 115 HB2 0.21 0.03 0.15 -0.04 2.15 2.50 1s7vA1 GLN 115 HB3 0.20 -0.02 -0.09 -0.04 2.02 2.07 1s7vA1 GLN 115 HG2 0.06 0.06 0.03 -0.04 2.40 2.51 1s7vA1 GLN 115 HG3 0.10 -0.01 -0.12 -0.04 2.39 2.32 1s7vA1 GLN 115 HE21 0.23 0.04 -0.05 -0.04 6.97 7.15 1s7vA1 GLN 115 HE22 0.20 -0.03 -0.07 -0.04 7.69 7.75 1s7vA1 PHE 116 H 0.49 0.58 0.47 -0.55 8.34 9.33 1s7vA1 PHE 116 HA 0.25 0.41 1.36 -0.75 4.62 5.89 1s7vA1 PHE 116 HB2 0.36 -0.18 0.16 -0.04 3.15 3.44 1s7vA1 PHE 116 HB3 0.27 0.08 0.06 -0.04 3.06 3.44 1s7vA1 PHE 116 HD2 0.36 0.08 -0.08 -0.04 7.28 7.60 1s7vA1 PHE 116 HE2 0.10 -0.00 -0.14 -0.04 7.38 7.29 1s7vA1 PHE 116 HZ -0.22 0.00 -0.11 -0.04 7.32 6.94 1s7vA1 ALA 117 H 0.35 0.65 0.38 -0.55 8.40 9.23 1s7vA1 ALA 117 HA 0.30 0.21 0.80 -0.75 4.34 4.89 1s7vA1 ALA 117 HB3 0.18 -0.02 -0.19 -0.04 1.41 1.33 1s7vA1 TYR 118 H 0.32 0.51 0.18 -0.55 8.29 8.74 1s7vA1 TYR 118 HA 0.06 0.30 1.05 -0.75 4.56 5.21 1s7vA1 TYR 118 HB2 -0.17 -0.05 0.09 -0.04 3.06 2.89 1s7vA1 TYR 118 HB3 0.00 0.03 0.12 -0.04 2.98 3.08 1s7vA1 TYR 118 HD2 -0.26 0.05 0.09 -0.04 7.15 7.00 1s7vA1 TYR 118 HE2 -0.15 0.01 -0.07 -0.04 6.85 6.61 1s7vA1 GLU 119 H -0.29 0.57 0.28 -0.55 8.60 8.61 1s7vA1 GLU 119 HA -0.21 0.00 0.36 -0.75 4.29 3.70 1s7vA1 GLU 119 HB2 -0.22 0.10 0.16 -0.04 2.09 2.09 1s7vA1 GLU 119 HB3 -0.23 0.03 0.21 -0.04 1.99 1.96 1s7vA1 GLU 119 HG2 -1.52 -0.12 -0.26 -0.04 2.34 0.40 1s7vA1 GLU 119 HG3 -0.51 0.05 -0.04 -0.04 2.34 1.80 1s7vA1 GLY 120 H 0.03 0.04 -0.53 -0.55 8.43 7.42 1s7vA1 GLY 120 HA2 0.05 -0.03 0.15 -0.51 4.01 3.66 1s7vA1 GLY 120 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 1s7vA1 ARG 121 H 0.07 0.47 -0.33 -0.55 8.46 8.12 1s7vA1 ARG 121 HA 0.08 0.11 0.82 -0.75 4.34 4.59 1s7vA1 ARG 121 HB2 0.08 0.06 0.06 -0.04 1.90 2.06 1s7vA1 ARG 121 HB3 0.07 -0.02 0.05 -0.04 1.80 1.87 1s7vA1 ARG 121 HG2 0.02 0.02 -0.38 -0.04 1.67 1.29 1s7vA1 ARG 121 HG3 -0.01 0.16 -0.15 -0.04 1.67 1.63 1s7vA1 ARG 121 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 1s7vA1 ARG 121 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1s7vA1 ASP 122 H 0.11 0.14 0.14 -0.55 8.40 8.24 1s7vA1 ASP 122 HA 0.19 0.05 0.44 -0.75 4.63 4.56 1s7vA1 ASP 122 HB2 0.11 0.00 0.09 -0.04 2.71 2.87 1s7vA1 ASP 122 HB3 0.14 -0.01 -0.08 -0.04 2.70 2.70 1s7vA1 TYR 123 H 0.34 0.55 0.45 -0.55 8.29 9.08 1s7vA1 TYR 123 HA 0.14 0.11 0.95 -0.75 4.56 5.00 1s7vA1 TYR 123 HB2 0.21 -0.05 0.01 -0.04 3.06 3.19 1s7vA1 TYR 123 HB3 0.21 0.00 0.06 -0.04 2.98 3.22 1s7vA1 TYR 123 HD2 0.07 0.05 -0.02 -0.04 7.15 7.20 1s7vA1 TYR 123 HE2 -0.09 0.00 -0.09 -0.04 6.85 6.64 1s7vA1 ILE 124 H 0.43 0.33 0.37 -0.55 8.25 8.83 1s7vA1 ILE 124 HA 0.10 0.33 0.95 -0.75 4.18 4.81 1s7vA1 ILE 124 HB -0.26 -0.03 -0.18 -0.04 1.89 1.38 1s7vA1 ILE 124 HG12 0.32 -0.01 -0.15 -0.04 1.49 1.61 1s7vA1 ILE 124 HG13 0.03 0.12 -0.05 -0.04 1.21 1.27 1s7vA1 ILE 124 HG23 0.19 -0.01 -0.09 -0.04 0.93 0.98 1s7vA1 ILE 124 HD13 -0.65 -0.00 -0.12 -0.04 0.88 0.06 1s7vA1 ALA 125 H 0.34 0.54 0.34 -0.55 8.40 9.08 1s7vA1 ALA 125 HA 0.42 0.19 1.14 -0.75 4.34 5.34 1s7vA1 ALA 125 HB3 0.21 0.01 -0.00 -0.04 1.41 1.59 1s7vA1 LEU 126 H 0.33 0.80 0.39 -0.55 8.37 9.35 1s7vA1 LEU 126 HA -0.51 0.03 0.70 -0.75 4.35 3.82 1s7vA1 LEU 126 HB2 -0.31 -0.01 0.15 -0.04 1.64 1.42 1s7vA1 LEU 126 HB3 -0.09 -0.08 0.19 -0.04 1.64 1.61 1s7vA1 LEU 126 HG -0.31 0.18 -0.13 -0.04 1.64 1.35 1s7vA1 LEU 126 HD13 -1.10 0.02 -0.25 -0.04 0.93 -0.43 1s7vA1 LEU 126 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.64 1s7vA1 ASN 127 H -0.15 0.57 0.41 -0.55 8.53 8.81 1s7vA1 ASN 127 HA -0.01 0.09 0.53 -0.75 4.76 4.62 1s7vA1 ASN 127 HB2 -0.09 -0.05 0.10 -0.04 2.88 2.79 1s7vA1 ASN 127 HB3 -0.04 -0.11 0.10 -0.04 2.79 2.70 1s7vA1 ASN 127 HD21 0.05 0.07 -0.31 -0.04 7.03 6.80 1s7vA1 ASN 127 HD22 -0.00 -0.09 -0.24 -0.04 7.74 7.36 1s7vA1 GLU 128 H -0.04 0.14 0.18 -0.55 8.60 8.34 1s7vA1 GLU 128 HA -0.12 0.20 0.40 -0.75 4.29 4.02 1s7vA1 GLU 128 HB2 -0.05 0.01 0.18 -0.04 2.09 2.19 1s7vA1 GLU 128 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 1s7vA1 GLU 128 HG2 -0.08 0.03 0.04 -0.04 2.34 2.30 1s7vA1 GLU 128 HG3 -0.12 0.01 0.16 -0.04 2.34 2.34 1s7vA1 ASP 129 H -0.06 0.01 -0.17 -0.55 8.40 7.63 1s7vA1 ASP 129 HA -0.05 0.16 0.48 -0.75 4.63 4.46 1s7vA1 ASP 129 HB2 -0.04 0.08 0.09 -0.04 2.71 2.79 1s7vA1 ASP 129 HB3 -0.04 0.03 0.08 -0.04 2.70 2.73 1s7vA1 LEU 130 H -0.12 0.50 -0.61 -0.55 8.37 7.59 1s7vA1 LEU 130 HA -0.16 0.07 0.20 -0.75 4.35 3.70 1s7vA1 LEU 130 HB2 -0.07 0.16 -0.43 -0.04 1.64 1.26 1s7vA1 LEU 130 HB3 -0.06 -0.06 0.21 -0.04 1.64 1.68 1s7vA1 LEU 130 HG -0.05 -0.09 -0.00 -0.04 1.64 1.45 1s7vA1 LEU 130 HD13 -0.11 0.03 -0.03 -0.04 0.93 0.78 1s7vA1 LEU 130 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.74 1s7vA1 LYS 131 H -0.15 -0.18 -0.38 -0.55 8.42 7.15 1s7vA1 LYS 131 HA -0.10 0.19 0.85 -0.75 4.32 4.50 1s7vA1 LYS 131 HB2 -0.06 -0.07 -0.10 -0.04 1.87 1.60 1s7vA1 LYS 131 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.67 1s7vA1 LYS 131 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.28 1s7vA1 LYS 131 HG3 -0.05 0.30 -0.29 -0.04 1.46 1.38 1s7vA1 LYS 131 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.56 1s7vA1 LYS 131 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.54 1s7vA1 LYS 131 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.90 1s7vA1 LYS 131 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.96 1s7vA1 THR 132 H -0.18 -0.05 0.09 -0.55 8.28 7.58 1s7vA1 THR 132 HA -0.10 0.26 0.91 -0.75 4.39 4.70 1s7vA1 THR 132 HB 0.04 0.05 0.12 -0.04 4.32 4.48 1s7vA1 THR 132 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.05 1s7vA1 TRP 133 H 0.24 0.24 0.19 -0.55 7.97 8.09 1s7vA1 TRP 133 HA 0.11 0.20 0.95 -0.75 4.62 5.13 1s7vA1 TRP 133 HB2 0.08 -0.01 0.06 -0.04 3.23 3.32 1s7vA1 TRP 133 HB3 0.09 0.03 -0.11 -0.04 3.23 3.21 1s7vA1 TRP 133 HD1 0.16 0.04 -0.03 -0.04 7.22 7.35 1s7vA1 TRP 133 HE1 0.30 -0.04 -0.19 -0.04 10.20 10.23 1s7vA1 TRP 133 HE3 0.26 0.05 -0.52 -0.04 7.59 7.34 1s7vA1 TRP 133 HZ2 0.44 -0.08 -0.24 -0.04 7.44 7.51 1s7vA1 TRP 133 HZ3 0.36 0.06 -0.15 -0.04 7.13 7.36 1s7vA1 TRP 133 HH2 0.12 0.02 -0.14 -0.04 7.19 7.15 1s7vA1 THR 134 H 0.29 0.63 0.35 -0.55 8.28 9.00 1s7vA1 THR 134 HA 0.12 0.16 0.92 -0.75 4.39 4.84 1s7vA1 THR 134 HB 0.15 -0.01 0.17 -0.04 4.32 4.58 1s7vA1 THR 134 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 1s7vA1 ALA 135 H 0.04 0.25 0.11 -0.55 8.40 8.26 1s7vA1 ALA 135 HA -0.08 0.20 0.87 -0.75 4.34 4.59 1s7vA1 ALA 135 HB3 -0.12 -0.01 -0.12 -0.04 1.41 1.12 1s7vA1 ALA 136 H -0.11 0.65 0.30 -0.55 8.40 8.70 1s7vA1 ALA 136 HA 0.02 0.06 0.24 -0.75 4.34 3.90 1s7vA1 ALA 136 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 1s7vA1 ASP 137 H -0.13 0.04 -0.04 -0.55 8.40 7.72 1s7vA1 ASP 137 HA -0.02 0.25 0.72 -0.75 4.63 4.82 1s7vA1 ASP 137 HB2 0.04 -0.08 0.20 -0.04 2.71 2.83 1s7vA1 ASP 137 HB3 0.06 0.22 -0.15 -0.04 2.70 2.79 1s7vA1 MET 138 H -0.05 0.25 0.17 -0.55 8.47 8.29 1s7vA1 MET 138 HA -0.12 0.10 0.40 -0.75 4.52 4.15 1s7vA1 MET 138 HB2 -0.08 0.01 0.18 -0.04 2.15 2.22 1s7vA1 MET 138 HB3 -0.12 0.07 0.02 -0.04 2.03 1.96 1s7vA1 MET 138 HG2 -0.05 -0.02 0.07 -0.04 2.63 2.59 1s7vA1 MET 138 HG3 -0.05 0.06 0.07 -0.04 2.56 2.60 1s7vA1 MET 138 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.97 1s7vA1 ALA 139 H -0.18 0.13 -0.05 -0.55 8.40 7.77 1s7vA1 ALA 139 HA -0.40 0.15 0.49 -0.75 4.34 3.83 1s7vA1 ALA 139 HB3 -0.37 0.04 0.03 -0.04 1.41 1.07 1s7vA1 ALA 140 H -0.28 0.07 -0.32 -0.55 8.40 7.32 1s7vA1 ALA 140 HA -0.82 0.04 0.28 -0.75 4.34 3.09 1s7vA1 ALA 140 HB3 -0.77 -0.00 0.12 -0.04 1.41 0.72 1s7vA1 GLN 141 H -0.25 0.40 -0.29 -0.55 8.47 7.79 1s7vA1 GLN 141 HA -0.19 -0.04 0.37 -0.75 4.36 3.75 1s7vA1 GLN 141 HB2 -0.17 0.19 0.09 -0.04 2.15 2.22 1s7vA1 GLN 141 HB3 -0.12 -0.05 0.05 -0.04 2.02 1.86 1s7vA1 GLN 141 HG2 -0.14 0.29 0.10 -0.04 2.40 2.61 1s7vA1 GLN 141 HG3 -0.10 -0.05 0.03 -0.04 2.39 2.23 1s7vA1 GLN 141 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 1s7vA1 GLN 141 HE22 -0.05 -0.03 -0.12 -0.04 7.69 7.44 1s7vA1 ILE 142 H -0.33 0.47 -0.22 -0.55 8.25 7.62 1s7vA1 ILE 142 HA -0.24 0.01 0.44 -0.75 4.18 3.63 1s7vA1 ILE 142 HB -0.69 0.15 0.18 -0.04 1.89 1.48 1s7vA1 ILE 142 HG12 -0.29 -0.05 0.06 -0.04 1.49 1.17 1s7vA1 ILE 142 HG13 -0.36 0.14 0.15 -0.04 1.21 1.09 1s7vA1 ILE 142 HG23 -0.35 -0.02 -0.06 -0.04 0.93 0.46 1s7vA1 ILE 142 HD13 -0.58 -0.01 0.05 -0.04 0.88 0.30 1s7vA1 THR 143 H -0.37 0.30 -0.16 -0.55 8.28 7.51 1s7vA1 THR 143 HA -0.47 0.03 0.39 -0.75 4.39 3.58 1s7vA1 THR 143 HB -0.58 0.13 0.17 -0.04 4.32 4.00 1s7vA1 THR 143 HG23 -1.61 -0.02 -0.10 -0.04 1.22 -0.55 1s7vA1 ARG 144 H -0.46 0.69 -0.04 -0.55 8.46 8.10 1s7vA1 ARG 144 HA -0.54 -0.06 0.34 -0.75 4.34 3.32 1s7vA1 ARG 144 HB2 -0.20 -0.04 0.01 -0.04 1.90 1.64 1s7vA1 ARG 144 HB3 -0.17 0.18 0.18 -0.04 1.80 1.94 1s7vA1 ARG 144 HG2 0.02 0.05 -0.22 -0.04 1.67 1.48 1s7vA1 ARG 144 HG3 0.09 -0.11 -0.04 -0.04 1.67 1.57 1s7vA1 ARG 144 HD2 0.20 -0.02 0.03 -0.04 3.22 3.39 1s7vA1 ARG 144 HD3 0.19 -0.07 -0.13 -0.04 3.22 3.17 1s7vA1 ARG 145 H -0.16 0.68 -0.04 -0.55 8.46 8.38 1s7vA1 ARG 145 HA -0.01 -0.03 0.45 -0.75 4.34 4.00 1s7vA1 ARG 145 HB2 -0.11 0.16 0.19 -0.04 1.90 2.09 1s7vA1 ARG 145 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 1s7vA1 ARG 145 HG2 -0.02 -0.04 0.07 -0.04 1.67 1.63 1s7vA1 ARG 145 HG3 -0.06 0.00 0.08 -0.04 1.67 1.65 1s7vA1 ARG 145 HD2 -0.08 0.02 0.01 -0.04 3.22 3.13 1s7vA1 ARG 145 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.12 1s7vA1 LYS 146 H -0.16 0.55 -0.22 -0.55 8.42 8.04 1s7vA1 LYS 146 HA 0.04 0.01 0.47 -0.75 4.32 4.09 1s7vA1 LYS 146 HB2 -0.12 0.17 0.19 -0.04 1.87 2.07 1s7vA1 LYS 146 HB3 -0.00 0.02 0.10 -0.04 1.79 1.86 1s7vA1 LYS 146 HG2 0.15 -0.05 -0.01 -0.04 1.46 1.51 1s7vA1 LYS 146 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 1s7vA1 LYS 146 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1s7vA1 LYS 146 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 1s7vA1 LYS 146 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1s7vA1 LYS 146 HE3 0.24 -0.01 -0.04 -0.04 2.99 3.13 1s7vA1 TRP 147 H 0.01 0.59 -0.06 -0.55 7.97 7.96 1s7vA1 TRP 147 HA 0.01 0.00 0.46 -0.75 4.62 4.34 1s7vA1 TRP 147 HB2 -0.49 0.11 0.10 -0.04 3.23 2.90 1s7vA1 TRP 147 HB3 -0.09 -0.16 0.01 -0.04 3.23 2.95 1s7vA1 TRP 147 HD1 -0.04 -0.04 -0.29 -0.04 7.22 6.81 1s7vA1 TRP 147 HE1 -0.02 0.02 -0.06 -0.04 10.20 10.10 1s7vA1 TRP 147 HE3 -1.96 -0.03 -0.14 -0.04 7.59 5.41 1s7vA1 TRP 147 HZ2 0.18 0.02 -0.07 -0.04 7.44 7.52 1s7vA1 TRP 147 HZ3 -0.28 -0.01 -0.15 -0.04 7.13 6.65 1s7vA1 TRP 147 HH2 -0.81 0.00 -0.10 -0.04 7.19 6.24 1s7vA1 GLU 148 H 0.18 0.77 0.06 -0.55 8.60 9.05 1s7vA1 GLU 148 HA 0.30 -0.02 0.60 -0.75 4.29 4.41 1s7vA1 GLU 148 HB2 0.11 0.12 0.20 -0.04 2.09 2.48 1s7vA1 GLU 148 HB3 0.14 -0.01 0.06 -0.04 1.99 2.14 1s7vA1 GLU 148 HG2 0.33 -0.04 0.08 -0.04 2.34 2.67 1s7vA1 GLU 148 HG3 0.29 0.10 0.07 -0.04 2.34 2.75 1s7vA1 GLN 149 H 0.11 0.50 -0.20 -0.55 8.47 8.33 1s7vA1 GLN 149 HA 0.07 0.02 0.42 -0.75 4.36 4.12 1s7vA1 GLN 149 HB2 0.07 0.17 0.23 -0.04 2.15 2.58 1s7vA1 GLN 149 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 1s7vA1 GLN 149 HG2 0.04 -0.06 0.06 -0.04 2.40 2.40 1s7vA1 GLN 149 HG3 0.03 0.03 0.05 -0.04 2.39 2.46 1s7vA1 GLN 149 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 1s7vA1 GLN 149 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1s7vA1 SER 150 H 0.14 0.34 -0.07 -0.55 8.46 8.32 1s7vA1 SER 150 HA 0.05 0.13 0.55 -0.75 4.49 4.47 1s7vA1 SER 150 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 1s7vA1 SER 150 HB3 0.09 0.07 0.11 -0.04 3.93 4.16 1s7vA1 GLY 151 H 0.14 0.36 -0.42 -0.55 8.43 7.97 1s7vA1 GLY 151 HA2 0.15 0.04 0.34 -0.51 4.01 4.03 1s7vA1 GLY 151 HA3 0.07 0.07 0.41 -0.51 4.01 4.06 1s7vA1 ALA 152 H 0.17 0.39 -0.04 -0.55 8.40 8.37 1s7vA1 ALA 152 HA -0.11 0.09 0.29 -0.75 4.34 3.86 1s7vA1 ALA 152 HB3 -0.14 0.01 0.03 -0.04 1.41 1.27 1s7vA1 ALA 153 H 0.51 0.17 -0.24 -0.55 8.40 8.29 1s7vA1 ALA 153 HA 0.40 -0.01 0.35 -0.75 4.34 4.32 1s7vA1 ALA 153 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.31 1s7vA1 GLU 154 H 0.10 0.28 -0.31 -0.55 8.60 8.12 1s7vA1 GLU 154 HA 0.02 0.07 0.44 -0.75 4.29 4.07 1s7vA1 GLU 154 HB2 0.04 0.21 0.18 -0.04 2.09 2.48 1s7vA1 GLU 154 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1s7vA1 GLU 154 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 1s7vA1 GLU 154 HG3 0.06 -0.06 0.08 -0.04 2.34 2.38 1s7vA1 HIS 155 H 0.04 0.31 -0.06 -0.55 8.41 8.15 1s7vA1 HIS 155 HA -0.09 0.01 0.48 -0.75 4.63 4.28 1s7vA1 HIS 155 HB2 -0.22 0.02 0.13 -0.04 3.26 3.16 1s7vA1 HIS 155 HB3 -0.53 0.19 0.18 -0.04 3.20 3.00 1s7vA1 HIS 155 HD2 -0.12 0.01 0.03 -0.04 6.97 6.85 1s7vA1 HIS 155 HE1 -0.21 -0.02 -0.06 -0.04 7.75 7.43 1s7vA1 TYR 156 H -0.09 0.52 -0.13 -0.55 8.29 8.03 1s7vA1 TYR 156 HA -0.04 -0.02 0.39 -0.75 4.56 4.14 1s7vA1 TYR 156 HB2 0.06 0.10 0.16 -0.04 3.06 3.33 1s7vA1 TYR 156 HB3 0.05 -0.03 -0.00 -0.04 2.98 2.96 1s7vA1 TYR 156 HD2 0.24 -0.04 -0.14 -0.04 7.15 7.17 1s7vA1 TYR 156 HE2 -0.16 -0.03 -0.11 -0.04 6.85 6.51 1s7vA1 LYS 157 H 0.08 0.78 0.07 -0.55 8.42 8.80 1s7vA1 LYS 157 HA 0.01 -0.06 0.49 -0.75 4.32 4.01 1s7vA1 LYS 157 HB2 -0.02 0.27 0.24 -0.04 1.87 2.33 1s7vA1 LYS 157 HB3 0.00 0.11 0.21 -0.04 1.79 2.06 1s7vA1 LYS 157 HG2 -0.02 -0.04 -0.15 -0.04 1.46 1.21 1s7vA1 LYS 157 HG3 -0.03 -0.10 0.07 -0.04 1.46 1.36 1s7vA1 LYS 157 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.63 1s7vA1 LYS 157 HD3 -0.03 0.11 0.00 -0.04 1.68 1.72 1s7vA1 LYS 157 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1s7vA1 LYS 157 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1s7vA1 ALA 158 H -0.03 0.50 -0.35 -0.55 8.40 7.97 1s7vA1 ALA 158 HA -0.03 0.03 0.45 -0.75 4.34 4.03 1s7vA1 ALA 158 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1s7vA1 TYR 159 H -0.02 0.54 -0.01 -0.55 8.29 8.25 1s7vA1 TYR 159 HA -0.09 -0.09 0.59 -0.75 4.56 4.22 1s7vA1 TYR 159 HB2 -0.20 -0.01 0.13 -0.04 3.06 2.94 1s7vA1 TYR 159 HB3 -0.09 0.18 0.23 -0.04 2.98 3.27 1s7vA1 TYR 159 HD2 -0.05 0.05 -0.04 -0.04 7.15 7.07 1s7vA1 TYR 159 HE2 -0.07 0.00 -0.08 -0.04 6.85 6.66 1s7vA1 LEU 160 H 0.08 0.71 -0.06 -0.55 8.37 8.55 1s7vA1 LEU 160 HA -0.22 -0.05 0.25 -0.75 4.35 3.57 1s7vA1 LEU 160 HB2 0.01 0.08 0.14 -0.04 1.64 1.82 1s7vA1 LEU 160 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.55 1s7vA1 LEU 160 HG 0.28 0.09 0.04 -0.04 1.64 2.01 1s7vA1 LEU 160 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.71 1s7vA1 LEU 160 HD23 0.15 0.01 0.07 -0.04 0.89 1.09 1s7vA1 GLU 161 H -0.06 0.65 -0.06 -0.55 8.60 8.59 1s7vA1 GLU 161 HA -0.07 0.03 0.49 -0.75 4.29 3.98 1s7vA1 GLU 161 HB2 -0.04 0.11 0.13 -0.04 2.09 2.24 1s7vA1 GLU 161 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.92 1s7vA1 GLU 161 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.22 1s7vA1 GLU 161 HG3 -0.04 0.01 0.08 -0.04 2.34 2.35 1s7vA1 GLY 162 H -0.12 0.29 -0.42 -0.55 8.43 7.63 1s7vA1 GLY 162 HA2 -0.07 0.15 0.71 -0.51 4.01 4.29 1s7vA1 GLY 162 HA3 -0.06 0.05 0.39 -0.51 4.01 3.88 1s7vA1 GLU 163 H -0.07 0.22 0.22 -0.55 8.60 8.43 1s7vA1 GLU 163 HA 0.15 0.01 0.30 -0.75 4.29 3.99 1s7vA1 GLU 163 HB2 0.05 0.01 0.17 -0.04 2.09 2.29 1s7vA1 GLU 163 HB3 -0.07 0.03 0.16 -0.04 1.99 2.06 1s7vA1 GLU 163 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.18 1s7vA1 GLU 163 HG3 0.18 -0.01 0.05 -0.04 2.34 2.52 1s7vA1 CYS 164 H -0.55 0.68 -0.11 -0.55 8.50 7.97 1s7vA1 CYS 164 HA -0.17 -0.03 0.35 -0.75 4.58 3.98 1s7vA1 CYS 164 HB2 -1.18 -0.03 -0.02 -0.04 2.97 1.70 1s7vA1 CYS 164 HB3 -0.35 0.26 0.10 -0.04 2.97 2.95 1s7vA1 VAL 165 H -0.18 0.31 -0.22 -0.55 8.24 7.60 1s7vA1 VAL 165 HA -0.16 0.00 0.47 -0.75 4.13 3.68 1s7vA1 VAL 165 HB -0.18 0.19 0.09 -0.04 2.12 2.17 1s7vA1 VAL 165 HG13 -0.34 -0.01 -0.06 -0.04 0.97 0.51 1s7vA1 VAL 165 HG23 -0.09 0.03 0.05 -0.04 0.95 0.90 1s7vA1 GLU 166 H -0.16 0.65 -0.10 -0.55 8.60 8.44 1s7vA1 GLU 166 HA -0.36 0.05 0.28 -0.75 4.29 3.50 1s7vA1 GLU 166 HB2 -0.07 0.05 0.02 -0.04 2.09 2.05 1s7vA1 GLU 166 HB3 -0.29 -0.05 -0.03 -0.04 1.99 1.58 1s7vA1 GLU 166 HG2 -0.15 -0.02 0.02 -0.04 2.34 2.15 1s7vA1 GLU 166 HG3 -0.16 0.04 0.03 -0.04 2.34 2.21 1s7vA1 TRP 167 H 0.10 0.52 -0.19 -0.55 7.97 7.85 1s7vA1 TRP 167 HA -0.31 0.04 0.60 -0.75 4.62 4.21 1s7vA1 TRP 167 HB2 -0.12 0.15 0.12 -0.04 3.23 3.34 1s7vA1 TRP 167 HB3 -0.44 -0.06 0.01 -0.04 3.23 2.71 1s7vA1 TRP 167 HD1 -0.09 0.19 0.10 -0.04 7.22 7.39 1s7vA1 TRP 167 HE1 -0.03 -0.02 -0.02 -0.04 10.20 10.09 1s7vA1 TRP 167 HE3 -0.08 -0.01 0.00 -0.04 7.59 7.47 1s7vA1 TRP 167 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 1s7vA1 TRP 167 HZ3 0.16 0.00 -0.00 -0.04 7.13 7.25 1s7vA1 TRP 167 HH2 0.11 -0.03 -0.00 -0.04 7.19 7.23 1s7vA1 LEU 168 H -0.03 0.54 -0.04 -0.55 8.37 8.29 1s7vA1 LEU 168 HA 0.01 -0.03 0.51 -0.75 4.35 4.09 1s7vA1 LEU 168 HB2 0.04 -0.02 0.14 -0.04 1.64 1.76 1s7vA1 LEU 168 HB3 -0.07 0.15 0.17 -0.04 1.64 1.85 1s7vA1 LEU 168 HG -0.20 0.05 -0.27 -0.04 1.64 1.19 1s7vA1 LEU 168 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.76 1s7vA1 LEU 168 HD23 -0.02 -0.03 -0.21 -0.04 0.89 0.59 1s7vA1 HIS 169 H -0.10 0.58 -0.27 -0.55 8.41 8.08 1s7vA1 HIS 169 HA -0.35 0.04 0.41 -0.75 4.63 3.98 1s7vA1 HIS 169 HB2 -0.10 0.20 0.14 -0.04 3.26 3.46 1s7vA1 HIS 169 HB3 0.09 -0.06 -0.02 -0.04 3.20 3.16 1s7vA1 HIS 169 HD2 -0.23 -0.13 -0.06 -0.04 6.97 6.51 1s7vA1 HIS 169 HE1 0.14 -0.05 0.01 -0.04 7.75 7.80 1s7vA1 ARG 170 H -0.21 0.32 -0.14 -0.55 8.46 7.88 1s7vA1 ARG 170 HA -0.09 0.01 0.41 -0.75 4.34 3.91 1s7vA1 ARG 170 HB2 -0.46 0.04 0.16 -0.04 1.90 1.60 1s7vA1 ARG 170 HB3 -0.41 0.09 0.20 -0.04 1.80 1.64 1s7vA1 ARG 170 HG2 0.02 -0.01 -0.18 -0.04 1.67 1.47 1s7vA1 ARG 170 HG3 -0.15 -0.02 0.05 -0.04 1.67 1.51 1s7vA1 ARG 170 HD2 -1.04 -0.01 0.02 -0.04 3.22 2.15 1s7vA1 ARG 170 HD3 0.13 -0.03 -0.03 -0.04 3.22 3.25 1s7vA1 TYR 171 H -0.28 0.63 -0.14 -0.55 8.29 7.95 1s7vA1 TYR 171 HA 0.01 -0.02 0.42 -0.75 4.56 4.21 1s7vA1 TYR 171 HB2 -0.14 0.11 0.10 -0.04 3.06 3.08 1s7vA1 TYR 171 HB3 -0.14 -0.07 0.01 -0.04 2.98 2.74 1s7vA1 TYR 171 HD2 0.19 -0.02 -0.09 -0.04 7.15 7.19 1s7vA1 TYR 171 HE2 0.44 -0.04 -0.09 -0.04 6.85 7.11 1s7vA1 LEU 172 H -0.21 0.59 -0.18 -0.55 8.37 8.02 1s7vA1 LEU 172 HA -0.42 0.00 0.30 -0.75 4.35 3.48 1s7vA1 LEU 172 HB2 -0.60 0.10 0.15 -0.04 1.64 1.25 1s7vA1 LEU 172 HB3 -0.50 0.00 -0.02 -0.04 1.64 1.08 1s7vA1 LEU 172 HG -0.46 0.03 0.02 -0.04 1.64 1.19 1s7vA1 LEU 172 HD13 -1.17 -0.02 -0.13 -0.04 0.93 -0.44 1s7vA1 LEU 172 HD23 -0.77 -0.01 -0.06 -0.04 0.89 0.01 1s7vA1 LYS 173 H -0.04 0.44 -0.19 -0.55 8.42 8.07 1s7vA1 LYS 173 HA 0.02 0.04 0.45 -0.75 4.32 4.08 1s7vA1 LYS 173 HB2 0.00 0.08 0.09 -0.04 1.87 2.00 1s7vA1 LYS 173 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 1s7vA1 LYS 173 HG2 0.14 -0.04 0.01 -0.04 1.46 1.52 1s7vA1 LYS 173 HG3 0.16 0.27 0.10 -0.04 1.46 1.94 1s7vA1 LYS 173 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1s7vA1 LYS 173 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.58 1s7vA1 LYS 173 HE2 0.28 0.04 -0.06 -0.04 2.99 3.20 1s7vA1 LYS 173 HE3 0.09 -0.06 -0.17 -0.04 2.99 2.81 1s7vA1 ASN 174 H -0.06 0.44 -0.14 -0.55 8.53 8.22 1s7vA1 ASN 174 HA 0.03 0.00 0.32 -0.75 4.76 4.36 1s7vA1 ASN 174 HB2 0.14 0.03 0.13 -0.04 2.88 3.13 1s7vA1 ASN 174 HB3 0.25 -0.02 -0.02 -0.04 2.79 2.96 1s7vA1 ASN 174 HD21 0.13 -0.08 -0.05 -0.04 7.03 6.99 1s7vA1 ASN 174 HD22 0.32 -0.05 -0.10 -0.04 7.74 7.87 1s7vA1 GLY 175 H -0.53 0.61 -0.26 -0.55 8.43 7.71 1s7vA1 GLY 175 HA2 -0.21 0.09 0.80 -0.51 4.01 4.19 1s7vA1 GLY 175 HA3 -1.39 -0.05 0.35 -0.51 4.01 2.41 1s7vA1 ASN 176 H -0.11 0.29 -0.30 -0.55 8.53 7.87 1s7vA1 ASN 176 HA -0.12 0.32 0.28 -0.75 4.76 4.49 1s7vA1 ASN 176 HB2 -0.04 0.28 0.18 -0.04 2.88 3.26 1s7vA1 ASN 176 HB3 -0.02 -0.09 0.07 -0.04 2.79 2.71 1s7vA1 ASN 176 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1s7vA1 ASN 176 HD22 0.00 -0.04 -0.09 -0.04 7.74 7.57 1s7vA1 ALA 177 H -0.04 0.10 -0.11 -0.55 8.40 7.80 1s7vA1 ALA 177 HA 0.00 0.17 0.32 -0.75 4.34 4.07 1s7vA1 ALA 177 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1s7vA1 THR 178 H -0.09 0.21 -0.60 -0.55 8.28 7.25 1s7vA1 THR 178 HA -0.02 0.20 0.84 -0.75 4.39 4.66 1s7vA1 THR 178 HB -0.10 0.05 0.08 -0.04 4.32 4.30 1s7vA1 THR 178 HG23 0.06 0.00 -0.07 -0.04 1.22 1.18 1s7vA1 LEU 179 H -0.16 0.33 0.17 -0.55 8.37 8.17 1s7vA1 LEU 179 HA 0.05 0.12 0.50 -0.75 4.35 4.28 1s7vA1 LEU 179 HB2 -0.26 0.15 0.18 -0.04 1.64 1.67 1s7vA1 LEU 179 HB3 -0.13 -0.01 -0.01 -0.04 1.64 1.45 1s7vA1 LEU 179 HG -0.25 -0.08 -0.05 -0.04 1.64 1.22 1s7vA1 LEU 179 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.94 1s7vA1 LEU 179 HD23 -0.96 -0.00 0.05 -0.04 0.89 -0.06 1s7vA1 LEU 180 H -0.00 0.26 0.07 -0.55 8.37 8.15 1s7vA1 LEU 180 HA 0.24 0.16 0.47 -0.75 4.35 4.47 1s7vA1 LEU 180 HB2 0.06 0.11 0.11 -0.04 1.64 1.88 1s7vA1 LEU 180 HB3 0.16 -0.02 0.14 -0.04 1.64 1.89 1s7vA1 LEU 180 HG 0.04 0.02 -0.05 -0.04 1.64 1.62 1s7vA1 LEU 180 HD13 -0.15 -0.06 0.07 -0.04 0.93 0.75 1s7vA1 LEU 180 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.96 1s7vA1 ARG 181 H 0.09 0.06 -0.63 -0.55 8.46 7.42 1s7vA1 ARG 181 HA 0.10 0.08 0.70 -0.75 4.34 4.45 1s7vA1 ARG 181 HB2 0.05 -0.14 -0.26 -0.04 1.90 1.51 1s7vA1 ARG 181 HB3 0.07 0.11 -0.23 -0.04 1.80 1.70 1s7vA1 ARG 181 HG2 0.08 0.14 0.02 -0.04 1.67 1.87 1s7vA1 ARG 181 HG3 0.06 -0.07 0.03 -0.04 1.67 1.65 1s7vA1 ARG 181 HD2 0.04 -0.11 0.02 -0.04 3.22 3.13 1s7vA1 ARG 181 HD3 0.03 0.29 0.01 -0.04 3.22 3.51 1s7vA1 THR 182 H 0.12 0.12 0.15 -0.55 8.28 8.12 1s7vA1 THR 182 HA 0.32 0.28 0.83 -0.75 4.39 5.07 1s7vA1 THR 182 HB 0.23 0.05 0.12 -0.04 4.32 4.68 1s7vA1 THR 182 HG23 0.14 0.02 -0.19 -0.04 1.22 1.15 1s7vA1 ASP 183 H 0.30 0.64 0.30 -0.55 8.40 9.09 1s7vA1 ASP 183 HA 0.11 0.11 0.86 -0.75 4.63 4.94 1s7vA1 ASP 183 HB2 0.22 -0.15 0.14 -0.04 2.71 2.88 1s7vA1 ASP 183 HB3 0.11 0.15 0.12 -0.04 2.70 3.04 1s7vA1 SER 184 H 0.05 0.14 0.08 -0.55 8.46 8.19 1s7vA1 SER 184 HA -0.17 0.03 0.50 -0.75 4.49 4.10 1s7vA1 SER 184 HB2 0.01 0.09 -0.15 -0.04 3.95 3.86 1s7vA1 SER 184 HB3 0.01 -0.09 -0.30 -0.04 3.93 3.52 1s7vA1 PRO 185 HA 0.22 0.25 0.29 -0.51 4.44 4.68 1s7vA1 PRO 185 HB2 0.07 0.01 -0.16 -0.04 2.28 2.15 1s7vA1 PRO 185 HB3 -0.01 -0.00 -0.05 -0.04 2.02 1.91 1s7vA1 PRO 185 HG2 -0.03 0.03 0.02 -0.04 2.03 2.02 1s7vA1 PRO 185 HG3 -0.11 -0.01 -0.07 -0.04 2.03 1.80 1s7vA1 PRO 185 HD2 -0.11 0.06 0.10 -0.04 3.68 3.68 1s7vA1 PRO 185 HD3 -0.60 0.12 0.12 -0.04 3.65 3.25 1s7vA1 LYS 186 H 0.15 0.59 0.30 -0.55 8.42 8.91 1s7vA1 LYS 186 HA 0.08 0.09 0.79 -0.75 4.32 4.53 1s7vA1 LYS 186 HB2 0.10 0.06 0.16 -0.04 1.87 2.15 1s7vA1 LYS 186 HB3 0.11 -0.04 -0.03 -0.04 1.79 1.78 1s7vA1 LYS 186 HG2 0.04 -0.02 0.04 -0.04 1.46 1.47 1s7vA1 LYS 186 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 1s7vA1 LYS 186 HD2 0.05 0.02 0.01 -0.04 1.69 1.72 1s7vA1 LYS 186 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.60 1s7vA1 LYS 186 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 1s7vA1 LYS 186 HE3 0.03 0.04 0.00 -0.04 2.99 3.02 1s7vA1 ALA 187 H 0.10 0.19 0.13 -0.55 8.40 8.28 1s7vA1 ALA 187 HA 0.23 0.39 1.01 -0.75 4.34 5.22 1s7vA1 ALA 187 HB3 0.07 -0.01 -0.03 -0.04 1.41 1.39 1s7vA1 HIS 188 H 0.19 0.45 0.32 -0.55 8.41 8.83 1s7vA1 HIS 188 HA 0.12 0.08 0.33 -0.75 4.63 4.41 1s7vA1 HIS 188 HB2 0.10 -0.02 0.13 -0.04 3.26 3.43 1s7vA1 HIS 188 HB3 0.08 0.18 -0.08 -0.04 3.20 3.33 1s7vA1 HIS 188 HD2 0.08 0.05 -0.30 -0.04 6.97 6.75 1s7vA1 HIS 188 HE1 -0.31 -0.01 -0.14 -0.04 7.75 7.25 1s7vA1 VAL 189 H 0.31 0.23 0.13 -0.55 8.24 8.36 1s7vA1 VAL 189 HA 0.31 0.29 1.10 -0.75 4.13 5.08 1s7vA1 VAL 189 HB 0.42 -0.03 -0.13 -0.04 2.12 2.35 1s7vA1 VAL 189 HG13 0.41 0.01 -0.24 -0.04 0.97 1.10 1s7vA1 VAL 189 HG23 0.21 -0.03 -0.33 -0.04 0.95 0.76 1s7vA1 THR 190 H 0.42 0.41 0.27 -0.55 8.28 8.83 1s7vA1 THR 190 HA 0.28 0.17 1.01 -0.75 4.39 5.09 1s7vA1 THR 190 HB 0.03 0.01 0.03 -0.04 4.32 4.35 1s7vA1 THR 190 HG23 0.15 0.00 -0.08 -0.04 1.22 1.26 1s7vA1 HIS 191 H -0.47 0.23 0.20 -0.55 8.41 7.82 1s7vA1 HIS 191 HA -0.62 0.11 0.58 -0.75 4.63 3.95 1s7vA1 HIS 191 HB2 -2.62 0.01 -0.06 -0.04 3.26 0.55 1s7vA1 HIS 191 HB3 -1.18 0.03 0.10 -0.04 3.20 2.11 1s7vA1 HIS 191 HD2 -0.52 -0.07 -0.07 -0.04 6.97 6.26 1s7vA1 HIS 191 HE1 -0.24 -0.03 -0.06 -0.04 7.75 7.38 1s7vA1 HIS 192 H -0.14 0.08 0.10 -0.55 8.41 7.91 1s7vA1 HIS 192 HA -0.21 0.22 0.93 -0.75 4.63 4.81 1s7vA1 HIS 192 HB2 -0.14 -0.02 0.16 -0.04 3.26 3.23 1s7vA1 HIS 192 HB3 -0.11 0.07 0.05 -0.04 3.20 3.16 1s7vA1 HIS 192 HD2 -0.13 0.23 -0.08 -0.04 6.97 6.95 1s7vA1 HIS 192 HE1 0.04 -0.02 -0.09 -0.04 7.75 7.63 1s7vA1 PRO 193 HA -0.16 -0.05 0.59 -0.51 4.44 4.30 1s7vA1 PRO 193 HB2 -0.11 0.07 0.04 -0.04 2.28 2.23 1s7vA1 PRO 193 HB3 -0.14 0.01 0.09 -0.04 2.02 1.94 1s7vA1 PRO 193 HG2 -0.20 0.06 0.06 -0.04 2.03 1.91 1s7vA1 PRO 193 HG3 -0.36 -0.02 0.05 -0.04 2.03 1.66 1s7vA1 PRO 193 HD2 -0.25 0.19 0.16 -0.04 3.68 3.74 1s7vA1 PRO 193 HD3 -0.67 0.03 -0.13 -0.04 3.65 2.85 1s7vA1 ARG 194 H -0.08 0.35 0.34 -0.55 8.46 8.52 1s7vA1 ARG 194 HA -0.05 0.12 0.78 -0.75 4.34 4.44 1s7vA1 ARG 194 HB2 -0.07 0.01 -0.19 -0.04 1.90 1.61 1s7vA1 ARG 194 HB3 -0.06 -0.01 0.11 -0.04 1.80 1.80 1s7vA1 ARG 194 HG2 -0.04 -0.20 0.07 -0.04 1.67 1.46 1s7vA1 ARG 194 HG3 -0.05 0.06 -0.01 -0.04 1.67 1.63 1s7vA1 ARG 194 HD2 -0.07 0.04 -0.12 -0.04 3.22 3.03 1s7vA1 ARG 194 HD3 -0.07 0.04 -0.12 -0.04 3.22 3.03 1s7vA1 SER 195 H -0.04 0.06 0.10 -0.55 8.46 8.04 1s7vA1 SER 195 HA -0.03 0.07 0.47 -0.75 4.49 4.25 1s7vA1 SER 195 HB2 -0.02 -0.15 0.22 -0.04 3.95 3.95 1s7vA1 SER 195 HB3 -0.03 0.03 0.15 -0.04 3.93 4.04 1s7vA1 LYS 196 H -0.02 0.10 0.12 -0.55 8.42 8.07 1s7vA1 GLY 197 H -0.03 0.18 0.21 -0.55 8.43 8.25 1s7vA1 GLY 197 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 1s7vA1 GLY 197 HA3 -0.02 0.05 0.26 -0.51 4.01 3.79 1s7vA1 GLU 198 H -0.04 0.34 -0.53 -0.55 8.60 7.82 1s7vA1 GLU 198 HA -0.07 0.23 0.95 -0.75 4.29 4.65 1s7vA1 GLU 198 HB2 -0.05 -0.02 -0.21 -0.04 2.09 1.77 1s7vA1 GLU 198 HB3 -0.07 0.00 -0.06 -0.04 1.99 1.82 1s7vA1 GLU 198 HG2 -0.08 -0.02 -0.05 -0.04 2.34 2.15 1s7vA1 GLU 198 HG3 -0.06 0.06 -0.12 -0.04 2.34 2.18 1s7vA1 VAL 199 H -0.09 0.44 0.11 -0.55 8.24 8.15 1s7vA1 VAL 199 HA -0.11 0.12 0.75 -0.75 4.13 4.14 1s7vA1 VAL 199 HB -0.11 -0.11 -0.12 -0.04 2.12 1.75 1s7vA1 VAL 199 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 1s7vA1 VAL 199 HG23 -0.01 0.03 -0.27 -0.04 0.95 0.66 1s7vA1 THR 200 H -0.07 -0.02 -0.08 -0.55 8.28 7.56 1s7vA1 THR 200 HA -0.19 0.26 0.90 -0.75 4.39 4.61 1s7vA1 THR 200 HB -0.04 0.15 0.09 -0.04 4.32 4.48 1s7vA1 THR 200 HG23 -0.12 -0.02 -0.20 -0.04 1.22 0.84 1s7vA1 LEU 201 H -0.37 0.29 0.07 -0.55 8.37 7.81 1s7vA1 LEU 201 HA -0.14 0.15 0.67 -0.75 4.35 4.27 1s7vA1 LEU 201 HB2 -0.94 -0.00 0.10 -0.04 1.64 0.76 1s7vA1 LEU 201 HB3 -0.32 0.06 -0.06 -0.04 1.64 1.28 1s7vA1 LEU 201 HG -0.36 -0.09 -0.10 -0.04 1.64 1.05 1s7vA1 LEU 201 HD13 -0.24 0.02 -0.04 -0.04 0.93 0.63 1s7vA1 LEU 201 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.58 1s7vA1 ARG 202 H 0.06 0.59 0.37 -0.55 8.46 8.92 1s7vA1 ARG 202 HA -0.04 0.14 0.90 -0.75 4.34 4.59 1s7vA1 ARG 202 HB2 -0.33 -0.01 -0.02 -0.04 1.90 1.50 1s7vA1 ARG 202 HB3 0.12 -0.01 0.11 -0.04 1.80 1.98 1s7vA1 ARG 202 HG2 -0.94 -0.04 -0.19 -0.04 1.67 0.46 1s7vA1 ARG 202 HG3 -0.86 0.04 -0.19 -0.04 1.67 0.62 1s7vA1 ARG 202 HD2 -4.00 -0.02 -0.16 -0.04 3.22 -1.00 1s7vA1 ARG 202 HD3 -2.07 -0.01 -0.16 -0.04 3.22 0.95 1s7vA1 CYS 203 H 0.22 0.59 0.26 -0.55 8.50 9.02 1s7vA1 CYS 203 HA 0.22 0.18 1.02 -0.75 4.58 5.25 1s7vA1 CYS 203 HB2 0.22 -0.04 -0.13 -0.04 2.97 2.98 1s7vA1 CYS 203 HB3 0.21 0.12 0.12 -0.04 2.97 3.38 1s7vA1 TRP 204 H 0.21 0.61 0.37 -0.55 7.97 8.62 1s7vA1 TRP 204 HA 0.20 0.16 0.59 -0.75 4.62 4.81 1s7vA1 TRP 204 HB2 -0.55 0.06 0.14 -0.04 3.23 2.84 1s7vA1 TRP 204 HB3 0.06 0.02 -0.09 -0.04 3.23 3.18 1s7vA1 TRP 204 HD1 -0.26 0.05 -0.06 -0.04 7.22 6.91 1s7vA1 TRP 204 HE1 -0.07 -0.03 -0.11 -0.04 10.20 9.96 1s7vA1 TRP 204 HE3 0.24 0.07 -0.10 -0.04 7.59 7.76 1s7vA1 TRP 204 HZ2 -0.21 -0.01 -0.10 -0.04 7.44 7.08 1s7vA1 TRP 204 HZ3 0.29 -0.00 -0.10 -0.04 7.13 7.27 1s7vA1 TRP 204 HH2 0.10 -0.00 -0.09 -0.04 7.19 7.15 1s7vA1 ALA 205 H 0.37 0.71 0.42 -0.55 8.40 9.35 1s7vA1 ALA 205 HA 0.27 0.23 0.75 -0.75 4.34 4.84 1s7vA1 ALA 205 HB3 0.16 -0.02 0.01 -0.04 1.41 1.53 1s7vA1 LEU 206 H 0.32 0.61 0.24 -0.55 8.37 8.99 1s7vA1 LEU 206 HA 0.30 0.19 1.19 -0.75 4.35 5.27 1s7vA1 LEU 206 HB2 0.20 0.04 0.05 -0.04 1.64 1.88 1s7vA1 LEU 206 HB3 0.16 -0.03 0.04 -0.04 1.64 1.77 1s7vA1 LEU 206 HG 0.43 -0.03 -0.32 -0.04 1.64 1.68 1s7vA1 LEU 206 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 1s7vA1 LEU 206 HD23 0.42 0.03 -0.05 -0.04 0.89 1.25 1s7vA1 GLY 207 H 0.03 0.24 0.21 -0.55 8.43 8.36 1s7vA1 GLY 207 HA2 -0.01 -0.08 0.31 -0.51 4.01 3.72 1s7vA1 GLY 207 HA3 0.06 0.05 0.26 -0.51 4.01 3.87 1s7vA1 PHE 208 H -0.30 0.20 -0.08 -0.55 8.34 7.60 1s7vA1 PHE 208 HA 0.02 0.35 0.59 -0.75 4.62 4.83 1s7vA1 PHE 208 HB2 -0.50 0.10 0.00 -0.04 3.15 2.72 1s7vA1 PHE 208 HB3 -0.17 -0.09 -0.24 -0.04 3.06 2.52 1s7vA1 PHE 208 HD2 0.25 0.20 -0.33 -0.04 7.28 7.36 1s7vA1 PHE 208 HE2 0.13 0.06 -0.22 -0.04 7.38 7.31 1s7vA1 PHE 208 HZ 0.14 -0.01 -0.34 -0.04 7.32 7.07 1s7vA1 TYR 209 H 0.32 0.74 0.36 -0.55 8.29 9.16 1s7vA1 TYR 209 HA 0.45 -0.02 0.40 -0.75 4.56 4.64 1s7vA1 TYR 209 HB2 0.19 0.10 -0.01 -0.04 3.06 3.30 1s7vA1 TYR 209 HB3 0.17 -0.07 0.04 -0.04 2.98 3.08 1s7vA1 TYR 209 HD2 0.29 0.01 -0.03 -0.04 7.15 7.38 1s7vA1 TYR 209 HE2 0.22 0.12 0.05 -0.04 6.85 7.19 1s7vA1 PRO 210 HA -0.98 0.16 0.35 -0.51 4.44 3.46 1s7vA1 PRO 210 HB2 -0.25 -0.18 0.09 -0.04 2.28 1.91 1s7vA1 PRO 210 HB3 -0.54 0.15 0.15 -0.04 2.02 1.74 1s7vA1 PRO 210 HG2 -0.18 -0.05 0.07 -0.04 2.03 1.83 1s7vA1 PRO 210 HG3 -0.18 0.13 0.10 -0.04 2.03 2.05 1s7vA1 PRO 210 HD2 0.09 -0.02 0.30 -0.04 3.68 4.01 1s7vA1 PRO 210 HD3 -0.02 0.25 0.27 -0.04 3.65 4.11 1s7vA1 ALA 211 H -0.27 0.14 0.10 -0.55 8.40 7.82 1s7vA1 ALA 211 HA -0.01 0.14 0.28 -0.75 4.34 3.99 1s7vA1 ALA 211 HB3 -0.99 0.00 0.00 -0.04 1.41 0.39 1s7vA1 ASP 212 H -0.14 0.01 -0.17 -0.55 8.40 7.55 1s7vA1 ASP 212 HA -0.10 0.02 0.47 -0.75 4.63 4.27 1s7vA1 ASP 212 HB2 -0.12 -0.04 0.07 -0.04 2.71 2.57 1s7vA1 ASP 212 HB3 -0.18 -0.01 0.06 -0.04 2.70 2.53 1s7vA1 ILE 213 H -0.08 0.24 0.30 -0.55 8.25 8.15 1s7vA1 ILE 213 HA -0.15 0.23 0.51 -0.75 4.18 4.01 1s7vA1 ILE 213 HB -0.50 0.14 -0.23 -0.04 1.89 1.26 1s7vA1 ILE 213 HG12 -0.17 -0.05 -0.13 -0.04 1.49 1.10 1s7vA1 ILE 213 HG13 -0.14 0.18 0.07 -0.04 1.21 1.28 1s7vA1 ILE 213 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 1s7vA1 ILE 213 HD13 -0.71 -0.01 -0.13 -0.04 0.88 -0.01 1s7vA1 THR 214 H -0.01 0.39 0.27 -0.55 8.28 8.38 1s7vA1 THR 214 HA -0.03 0.13 0.85 -0.75 4.39 4.59 1s7vA1 THR 214 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 1s7vA1 THR 214 HG23 -0.12 -0.00 -0.14 -0.04 1.22 0.92 1s7vA1 LEU 215 H 0.01 0.25 0.17 -0.55 8.37 8.25 1s7vA1 LEU 215 HA 0.04 0.49 1.13 -0.75 4.35 5.26 1s7vA1 LEU 215 HB2 0.04 -0.03 0.01 -0.04 1.64 1.61 1s7vA1 LEU 215 HB3 -0.03 0.06 -0.01 -0.04 1.64 1.61 1s7vA1 LEU 215 HG -0.00 -0.11 -0.40 -0.04 1.64 1.09 1s7vA1 LEU 215 HD13 0.06 0.02 -0.31 -0.04 0.93 0.67 1s7vA1 LEU 215 HD23 -0.01 0.02 -0.16 -0.04 0.89 0.70 1s7vA1 THR 216 H -0.01 0.49 0.35 -0.55 8.28 8.56 1s7vA1 THR 216 HA 0.09 0.22 0.92 -0.75 4.39 4.87 1s7vA1 THR 216 HB 0.09 0.02 0.09 -0.04 4.32 4.48 1s7vA1 THR 216 HG23 0.09 0.03 -0.25 -0.04 1.22 1.05 1s7vA1 TRP 217 H 0.26 0.32 0.24 -0.55 7.97 8.25 1s7vA1 TRP 217 HA 0.09 0.28 0.91 -0.75 4.62 5.15 1s7vA1 TRP 217 HB2 0.08 0.04 0.04 -0.04 3.23 3.34 1s7vA1 TRP 217 HB3 0.13 -0.01 -0.10 -0.04 3.23 3.21 1s7vA1 TRP 217 HD1 0.07 -0.02 -0.37 -0.04 7.22 6.86 1s7vA1 TRP 217 HE1 0.05 0.42 -0.12 -0.04 10.20 10.51 1s7vA1 TRP 217 HE3 0.18 -0.01 -0.16 -0.04 7.59 7.57 1s7vA1 TRP 217 HZ2 0.04 -0.02 -0.40 -0.04 7.44 7.02 1s7vA1 TRP 217 HZ3 0.15 0.06 -0.43 -0.04 7.13 6.87 1s7vA1 TRP 217 HH2 0.07 -0.06 -0.16 -0.04 7.19 7.00 1s7vA1 GLN 218 H 0.37 0.55 0.29 -0.55 8.47 9.13 1s7vA1 GLN 218 HA 0.14 0.18 0.78 -0.75 4.36 4.71 1s7vA1 GLN 218 HB2 0.08 0.13 -0.08 -0.04 2.15 2.24 1s7vA1 GLN 218 HB3 0.06 -0.04 -0.21 -0.04 2.02 1.80 1s7vA1 GLN 218 HG2 0.05 -0.11 -0.63 -0.04 2.40 1.67 1s7vA1 GLN 218 HG3 0.08 -0.02 -0.29 -0.04 2.39 2.12 1s7vA1 GLN 218 HE21 0.03 0.03 -0.10 -0.04 6.97 6.89 1s7vA1 GLN 218 HE22 0.03 -0.13 -0.18 -0.04 7.69 7.37 1s7vA1 LEU 219 H 0.01 0.36 0.06 -0.55 8.37 8.26 1s7vA1 LEU 219 HA -0.29 0.26 0.77 -0.75 4.35 4.34 1s7vA1 LEU 219 HB2 -0.84 0.06 -0.06 -0.04 1.64 0.75 1s7vA1 LEU 219 HB3 -0.12 0.05 0.09 -0.04 1.64 1.62 1s7vA1 LEU 219 HG -0.18 -0.03 -0.23 -0.04 1.64 1.17 1s7vA1 LEU 219 HD13 -0.63 0.00 -0.07 -0.04 0.93 0.19 1s7vA1 LEU 219 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 1s7vA1 ASN 220 H -0.11 0.40 0.06 -0.55 8.53 8.33 1s7vA1 GLY 221 H -0.01 -0.05 -0.96 -0.55 8.43 6.86 1s7vA1 GLY 221 HA2 0.01 0.02 0.19 -0.51 4.01 3.72 1s7vA1 GLY 221 HA3 0.00 0.21 0.66 -0.51 4.01 4.37 1s7vA1 GLU 222 H -0.00 0.39 0.05 -0.55 8.60 8.49 1s7vA1 GLU 222 HA 0.02 0.14 0.85 -0.75 4.29 4.55 1s7vA1 GLU 222 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 1s7vA1 GLU 222 HB3 0.01 -0.00 0.03 -0.04 1.99 1.98 1s7vA1 GLU 222 HG2 -0.00 0.09 0.30 -0.04 2.34 2.68 1s7vA1 GLU 222 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1s7vA1 GLU 223 H 0.04 0.17 0.12 -0.55 8.60 8.38 1s7vA1 GLU 223 HA 0.09 0.07 0.39 -0.75 4.29 4.09 1s7vA1 GLU 223 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 1s7vA1 GLU 223 HB3 0.05 0.01 -0.10 -0.04 1.99 1.91 1s7vA1 GLU 223 HG2 0.08 0.02 -0.02 -0.04 2.34 2.38 1s7vA1 GLU 223 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.32 1s7vA1 LEU 224 H 0.15 0.81 0.47 -0.55 8.37 9.26 1s7vA1 LEU 224 HA 0.08 0.05 0.85 -0.75 4.35 4.57 1s7vA1 LEU 224 HB2 0.22 0.01 0.14 -0.04 1.64 1.97 1s7vA1 LEU 224 HB3 0.12 0.04 0.01 -0.04 1.64 1.77 1s7vA1 LEU 224 HG 0.13 0.09 0.00 -0.04 1.64 1.82 1s7vA1 LEU 224 HD13 0.28 -0.03 -0.22 -0.04 0.93 0.92 1s7vA1 LEU 224 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1s7vA1 THR 225 H 0.05 0.04 0.23 -0.55 8.28 8.06 1s7vA1 THR 225 HA 0.06 0.22 0.95 -0.75 4.39 4.87 1s7vA1 THR 225 HB 0.02 -0.01 -0.01 -0.04 4.32 4.28 1s7vA1 THR 225 HG23 0.02 0.01 -0.00 -0.04 1.22 1.20 1s7vA1 GLN 226 H 0.03 0.02 0.22 -0.55 8.47 8.20 1s7vA1 ASP 227 H 0.01 0.17 0.15 -0.55 8.40 8.18 1s7vA1 ASP 227 HA -0.00 0.00 0.34 -0.75 4.63 4.22 1s7vA1 ASP 227 HB2 0.01 0.20 0.35 -0.04 2.71 3.22 1s7vA1 ASP 227 HB3 -0.02 -0.08 0.20 -0.04 2.70 2.76 1s7vA1 MET 228 H 0.03 0.12 -0.39 -0.55 8.47 7.68 1s7vA1 MET 228 HA 0.01 0.16 0.66 -0.75 4.52 4.60 1s7vA1 MET 228 HB2 0.10 0.01 -0.06 -0.04 2.15 2.15 1s7vA1 MET 228 HB3 0.07 0.03 -0.23 -0.04 2.03 1.87 1s7vA1 MET 228 HG2 0.07 -0.04 -0.23 -0.04 2.63 2.38 1s7vA1 MET 228 HG3 0.12 0.04 -0.40 -0.04 2.56 2.27 1s7vA1 MET 228 HE3 0.42 0.00 -0.12 -0.04 2.10 2.36 1s7vA1 GLU 229 H 0.10 0.50 0.23 -0.55 8.60 8.87 1s7vA1 GLU 229 HA 0.03 0.13 0.89 -0.75 4.29 4.59 1s7vA1 GLU 229 HB2 0.09 0.01 -0.08 -0.04 2.09 2.07 1s7vA1 GLU 229 HB3 0.26 -0.07 0.06 -0.04 1.99 2.19 1s7vA1 GLU 229 HG2 0.23 -0.03 -0.29 -0.04 2.34 2.21 1s7vA1 GLU 229 HG3 0.01 0.07 -0.02 -0.04 2.34 2.35 1s7vA1 LEU 230 H -0.08 0.20 0.23 -0.55 8.37 8.17 1s7vA1 LEU 230 HA -0.20 0.25 1.02 -0.75 4.35 4.68 1s7vA1 LEU 230 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 1s7vA1 LEU 230 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.42 1s7vA1 LEU 230 HG -0.10 0.11 0.11 -0.04 1.64 1.72 1s7vA1 LEU 230 HD13 0.03 0.02 0.06 -0.04 0.93 1.00 1s7vA1 LEU 230 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1s7vA1 VAL 231 H -0.65 0.42 0.29 -0.55 8.24 7.75 1s7vA1 VAL 231 HA -0.40 0.17 0.86 -0.75 4.13 4.00 1s7vA1 VAL 231 HB -0.45 0.02 0.11 -0.04 2.12 1.76 1s7vA1 VAL 231 HG13 -1.53 0.01 -0.13 -0.04 0.97 -0.73 1s7vA1 VAL 231 HG23 -0.84 0.03 -0.07 -0.04 0.95 0.02 1s7vA1 GLU 232 H -0.18 0.11 0.11 -0.55 8.60 8.09 1s7vA1 GLU 232 HA -0.09 0.02 0.54 -0.75 4.29 4.01 1s7vA1 GLU 232 HB2 -0.06 -0.00 0.11 -0.04 2.09 2.10 1s7vA1 GLU 232 HB3 -0.05 0.07 0.09 -0.04 1.99 2.07 1s7vA1 GLU 232 HG2 -0.05 0.01 0.04 -0.04 2.34 2.29 1s7vA1 GLU 232 HG3 -0.08 0.00 0.00 -0.04 2.34 2.22 1s7vA1 THR 233 H -0.03 0.07 0.23 -0.55 8.28 8.00 1s7vA1 THR 233 HA 0.11 0.29 0.74 -0.75 4.39 4.78 1s7vA1 THR 233 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 1s7vA1 THR 233 HG23 0.19 0.07 -0.02 -0.04 1.22 1.42 1s7vA1 ARG 234 H 0.18 0.44 0.41 -0.55 8.46 8.95 1s7vA1 ARG 234 HA 0.13 0.17 0.88 -0.75 4.34 4.76 1s7vA1 ARG 234 HB2 0.08 0.04 0.02 -0.04 1.90 2.00 1s7vA1 ARG 234 HB3 0.05 0.11 -0.07 -0.04 1.80 1.85 1s7vA1 ARG 234 HG2 0.11 0.19 0.08 -0.04 1.67 2.01 1s7vA1 ARG 234 HG3 0.12 -0.18 -0.01 -0.04 1.67 1.56 1s7vA1 ARG 234 HD2 0.20 -0.07 -0.09 -0.04 3.22 3.22 1s7vA1 ARG 234 HD3 0.12 0.04 -0.09 -0.04 3.22 3.25 1s7vA1 PRO 235 HA -0.45 0.25 0.87 -0.51 4.44 4.60 1s7vA1 PRO 235 HB2 -0.10 -0.08 0.00 -0.04 2.28 2.06 1s7vA1 PRO 235 HB3 -0.10 0.07 0.10 -0.04 2.02 2.05 1s7vA1 PRO 235 HG2 0.03 0.03 0.11 -0.04 2.03 2.16 1s7vA1 PRO 235 HG3 0.10 0.04 0.08 -0.04 2.03 2.21 1s7vA1 PRO 235 HD2 0.09 0.11 0.26 -0.04 3.68 4.09 1s7vA1 PRO 235 HD3 0.22 0.17 0.15 -0.04 3.65 4.14 1s7vA1 ALA 236 H -0.29 0.67 0.28 -0.55 8.40 8.51 1s7vA1 ALA 236 HA -0.02 0.17 0.61 -0.75 4.34 4.34 1s7vA1 ALA 236 HB3 -0.07 -0.03 -0.02 -0.04 1.41 1.25 1s7vA1 GLY 237 H -0.17 0.09 -0.07 -0.55 8.43 7.73 1s7vA1 GLY 237 HA2 -0.07 0.04 0.26 -0.51 4.01 3.74 1s7vA1 GLY 237 HA3 -0.05 0.23 0.68 -0.51 4.01 4.36 1s7vA1 ASP 238 H -0.11 0.01 -0.13 -0.55 8.40 7.62 1s7vA1 ASP 238 HA -0.05 0.25 0.72 -0.75 4.63 4.79 1s7vA1 ASP 238 HB2 -0.04 0.06 0.14 -0.04 2.71 2.83 1s7vA1 ASP 238 HB3 -0.04 0.05 -0.07 -0.04 2.70 2.59 1s7vA1 GLY 239 H -0.14 0.04 -0.18 -0.55 8.43 7.60 1s7vA1 GLY 239 HA2 -0.09 0.03 0.34 -0.51 4.01 3.78 1s7vA1 GLY 239 HA3 -0.09 0.23 0.78 -0.51 4.01 4.42 1s7vA1 THR 240 H -0.18 -0.14 -0.18 -0.55 8.28 7.23 1s7vA1 THR 240 HA -0.02 0.45 0.83 -0.75 4.39 4.89 1s7vA1 THR 240 HB -0.09 -0.11 -0.04 -0.04 4.32 4.04 1s7vA1 THR 240 HG23 0.01 0.05 -0.27 -0.04 1.22 0.98 1s7vA1 PHE 241 H -0.33 0.37 0.26 -0.55 8.34 8.08 1s7vA1 PHE 241 HA -0.18 0.17 1.12 -0.75 4.62 4.98 1s7vA1 PHE 241 HB2 -0.94 0.10 -0.04 -0.04 3.15 2.22 1s7vA1 PHE 241 HB3 -0.27 0.02 0.05 -0.04 3.06 2.82 1s7vA1 PHE 241 HD2 0.02 0.11 -0.42 -0.04 7.28 6.94 1s7vA1 PHE 241 HE2 0.17 0.04 -0.07 -0.04 7.38 7.48 1s7vA1 PHE 241 HZ 0.14 0.05 -0.02 -0.04 7.32 7.45 1s7vA1 GLN 242 H 0.10 0.61 0.42 -0.55 8.47 9.06 1s7vA1 GLN 242 HA 0.25 0.30 1.07 -0.75 4.36 5.23 1s7vA1 GLN 242 HB2 0.23 -0.02 0.00 -0.04 2.15 2.33 1s7vA1 GLN 242 HB3 0.37 0.05 0.15 -0.04 2.02 2.54 1s7vA1 GLN 242 HG2 0.09 -0.06 -0.22 -0.04 2.40 2.17 1s7vA1 GLN 242 HG3 0.07 0.02 -0.22 -0.04 2.39 2.21 1s7vA1 GLN 242 HE21 0.10 0.02 -0.03 -0.04 6.97 7.02 1s7vA1 GLN 242 HE22 0.06 -0.07 -0.05 -0.04 7.69 7.59 1s7vA1 LYS 243 H 0.44 0.65 0.39 -0.55 8.42 9.35 1s7vA1 LYS 243 HA 0.04 0.10 0.23 -0.75 4.32 3.94 1s7vA1 LYS 243 HB2 0.28 0.03 -0.03 -0.04 1.87 2.12 1s7vA1 LYS 243 HB3 0.16 -0.04 -0.04 -0.04 1.79 1.82 1s7vA1 LYS 243 HG2 -0.08 0.03 0.09 -0.04 1.46 1.46 1s7vA1 LYS 243 HG3 -0.05 0.10 0.01 -0.04 1.46 1.49 1s7vA1 LYS 243 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 1s7vA1 LYS 243 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.47 1s7vA1 LYS 243 HE2 -0.04 -0.03 0.06 -0.04 2.99 2.94 1s7vA1 LYS 243 HE3 -0.07 0.01 0.09 -0.04 2.99 2.98 1s7vA1 TRP 244 H -0.34 0.21 0.19 -0.55 7.97 7.47 1s7vA1 TRP 244 HA -0.17 0.34 0.62 -0.75 4.62 4.66 1s7vA1 TRP 244 HB2 -0.82 0.02 0.02 -0.04 3.23 2.42 1s7vA1 TRP 244 HB3 -0.95 0.02 -0.08 -0.04 3.23 2.17 1s7vA1 TRP 244 HD1 -0.75 0.01 -0.17 -0.04 7.22 6.27 1s7vA1 TRP 244 HE1 -0.13 0.01 -0.10 -0.04 10.20 9.94 1s7vA1 TRP 244 HE3 -0.17 0.05 -0.67 -0.04 7.59 6.75 1s7vA1 TRP 244 HZ2 -0.09 0.00 -0.12 -0.04 7.44 7.20 1s7vA1 TRP 244 HZ3 -0.09 0.01 -0.16 -0.04 7.13 6.84 1s7vA1 TRP 244 HH2 -0.09 -0.01 -0.17 -0.04 7.19 6.89 1s7vA1 ALA 245 H 0.30 0.55 0.32 -0.55 8.40 9.02 1s7vA1 ALA 245 HA 0.31 0.29 0.98 -0.75 4.34 5.16 1s7vA1 ALA 245 HB3 0.25 0.00 -0.04 -0.04 1.41 1.58 1s7vA1 SER 246 H 0.39 0.65 0.36 -0.55 8.46 9.32 1s7vA1 SER 246 HA 0.06 0.43 1.13 -0.75 4.49 5.36 1s7vA1 SER 246 HB2 -0.14 0.01 -0.06 -0.04 3.95 3.72 1s7vA1 SER 246 HB3 -0.19 -0.08 -0.12 -0.04 3.93 3.50 1s7vA1 VAL 247 H -0.36 0.39 0.21 -0.55 8.24 7.93 1s7vA1 VAL 247 HA -0.18 0.16 0.74 -0.75 4.13 4.09 1s7vA1 VAL 247 HB -0.36 0.08 -0.02 -0.04 2.12 1.77 1s7vA1 VAL 247 HG13 -0.33 -0.01 -0.31 -0.04 0.97 0.27 1s7vA1 VAL 247 HG23 -1.29 0.00 -0.17 -0.04 0.95 -0.55 1s7vA1 VAL 248 H -0.17 0.21 0.15 -0.55 8.24 7.88 1s7vA1 VAL 248 HA -0.19 0.19 0.85 -0.75 4.13 4.23 1s7vA1 VAL 248 HB -0.09 -0.02 0.13 -0.04 2.12 2.10 1s7vA1 VAL 248 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.76 1s7vA1 VAL 248 HG23 -0.07 0.02 0.02 -0.04 0.95 0.88 1s7vA1 VAL 249 H -0.22 0.47 0.21 -0.55 8.24 8.15 1s7vA1 VAL 249 HA -0.35 0.17 0.70 -0.75 4.13 3.89 1s7vA1 VAL 249 HB -0.46 -0.12 -0.21 -0.04 2.12 1.29 1s7vA1 VAL 249 HG13 -0.24 -0.04 -0.30 -0.04 0.97 0.34 1s7vA1 VAL 249 HG23 -1.44 0.04 -0.11 -0.04 0.95 -0.59 1s7vA1 PRO 250 HA -0.05 0.43 0.86 -0.51 4.44 5.17 1s7vA1 PRO 250 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1s7vA1 PRO 250 HB3 -0.01 0.11 0.20 -0.04 2.02 2.28 1s7vA1 PRO 250 HG2 0.05 0.03 0.07 -0.04 2.03 2.13 1s7vA1 PRO 250 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1s7vA1 PRO 250 HD2 -0.00 0.04 0.17 -0.04 3.68 3.85 1s7vA1 PRO 250 HD3 -0.07 0.17 0.19 -0.04 3.65 3.90 1s7vA1 LEU 251 H -0.02 0.32 0.07 -0.55 8.37 8.19 1s7vA1 GLY 252 H 0.06 0.12 0.09 -0.55 8.43 8.16 1s7vA1 GLY 252 HA2 0.06 0.03 0.39 -0.51 4.01 3.98 1s7vA1 GLY 252 HA3 0.05 0.24 0.76 -0.51 4.01 4.55 1s7vA1 LYS 253 H 0.06 0.37 -0.50 -0.55 8.42 7.80 1s7vA1 GLU 254 H 0.10 0.11 -0.54 -0.55 8.60 7.73 1s7vA1 GLN 255 H 0.14 0.12 -0.04 -0.55 8.47 8.14 1s7vA1 GLN 255 HA 0.15 0.18 0.36 -0.75 4.36 4.29 1s7vA1 GLN 255 HB2 0.08 -0.01 0.05 -0.04 2.15 2.23 1s7vA1 GLN 255 HB3 0.07 0.05 0.09 -0.04 2.02 2.18 1s7vA1 GLN 255 HG2 0.09 -0.05 0.04 -0.04 2.40 2.44 1s7vA1 GLN 255 HG3 0.05 0.02 0.02 -0.04 2.39 2.45 1s7vA1 GLN 255 HE21 0.11 0.13 -0.09 -0.04 6.97 7.08 1s7vA1 GLN 255 HE22 0.14 -0.07 -0.04 -0.04 7.69 7.68 1s7vA1 ASN 256 H 0.17 0.02 -0.61 -0.55 8.53 7.57 1s7vA1 ASN 256 HA 0.03 0.08 0.65 -0.75 4.76 4.77 1s7vA1 ASN 256 HB2 0.17 0.27 0.12 -0.04 2.88 3.40 1s7vA1 ASN 256 HB3 -0.21 -0.09 0.01 -0.04 2.79 2.46 1s7vA1 ASN 256 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1s7vA1 ASN 256 HD22 -0.04 -0.00 0.00 -0.04 7.74 7.66 1s7vA1 TYR 257 H 0.49 0.28 0.01 -0.55 8.29 8.51 1s7vA1 TYR 257 HA 0.21 0.27 0.63 -0.75 4.56 4.91 1s7vA1 TYR 257 HB2 0.16 -0.02 0.10 -0.04 3.06 3.27 1s7vA1 TYR 257 HB3 0.38 -0.03 0.02 -0.04 2.98 3.31 1s7vA1 TYR 257 HD2 0.04 0.12 0.04 -0.04 7.15 7.31 1s7vA1 TYR 257 HE2 -0.01 -0.02 0.03 -0.04 6.85 6.81 1s7vA1 THR 258 H 0.38 0.44 0.36 -0.55 8.28 8.90 1s7vA1 THR 258 HA 0.12 0.25 0.83 -0.75 4.39 4.84 1s7vA1 THR 258 HB -0.01 0.00 -0.01 -0.04 4.32 4.26 1s7vA1 THR 258 HG23 0.08 0.04 -0.31 -0.04 1.22 0.99 1s7vA1 CYS 259 H -0.49 0.57 0.31 -0.55 8.50 8.34 1s7vA1 CYS 259 HA -0.93 0.29 1.06 -0.75 4.58 4.25 1s7vA1 CYS 259 HB2 -2.49 -0.03 0.01 -0.04 2.97 0.43 1s7vA1 CYS 259 HB3 -0.76 -0.03 0.05 -0.04 2.97 2.19 1s7vA1 ARG 260 H -0.25 0.44 0.31 -0.55 8.46 8.41 1s7vA1 ARG 260 HA -0.22 0.62 1.24 -0.75 4.34 5.22 1s7vA1 ARG 260 HB2 0.03 -0.12 0.05 -0.04 1.90 1.81 1s7vA1 ARG 260 HB3 -0.42 0.00 -0.01 -0.04 1.80 1.33 1s7vA1 ARG 260 HG2 -0.14 0.10 -0.16 -0.04 1.67 1.43 1s7vA1 ARG 260 HG3 -0.08 -0.05 -0.33 -0.04 1.67 1.17 1s7vA1 ARG 260 HD2 0.05 -0.05 -0.14 -0.04 3.22 3.03 1s7vA1 ARG 260 HD3 -0.04 0.00 -0.13 -0.04 3.22 3.01 1s7vA1 VAL 261 H -0.25 0.43 0.31 -0.55 8.24 8.18 1s7vA1 VAL 261 HA -0.05 0.33 1.08 -0.75 4.13 4.74 1s7vA1 VAL 261 HB -0.10 -0.03 0.12 -0.04 2.12 2.07 1s7vA1 VAL 261 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.73 1s7vA1 VAL 261 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.63 1s7vA1 TYR 262 H 0.15 0.66 0.29 -0.55 8.29 8.83 1s7vA1 TYR 262 HA -0.03 0.14 0.90 -0.75 4.56 4.82 1s7vA1 TYR 262 HB2 -0.06 -0.05 0.17 -0.04 3.06 3.07 1s7vA1 TYR 262 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.90 1s7vA1 TYR 262 HD2 -0.04 0.12 -0.16 -0.04 7.15 7.03 1s7vA1 TYR 262 HE2 -0.04 -0.01 -0.13 -0.04 6.85 6.63 1s7vA1 HIS 263 H 0.07 0.31 0.10 -0.55 8.41 8.35 1s7vA1 HIS 263 HA -0.05 0.20 0.69 -0.75 4.63 4.72 1s7vA1 HIS 263 HB2 -0.16 0.01 -0.22 -0.04 3.26 2.85 1s7vA1 HIS 263 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.06 1s7vA1 HIS 263 HD2 -0.60 -0.04 -0.04 -0.04 6.97 6.25 1s7vA1 HIS 263 HE1 0.11 0.20 -0.34 -0.04 7.75 7.67 1s7vA1 GLU 264 H -0.51 0.25 0.09 -0.55 8.60 7.88 1s7vA1 GLU 264 HA -0.00 0.07 0.29 -0.75 4.29 3.88 1s7vA1 GLU 264 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 1s7vA1 GLU 264 HB3 0.01 0.07 -0.03 -0.04 1.99 2.01 1s7vA1 GLU 264 HG2 -0.06 0.01 0.02 -0.04 2.34 2.26 1s7vA1 GLU 264 HG3 -0.17 -0.07 0.04 -0.04 2.34 2.09 1s7vA1 GLY 265 H 0.72 0.02 -0.36 -0.55 8.43 8.25 1s7vA1 GLY 265 HA2 0.14 0.12 0.38 -0.51 4.01 4.13 1s7vA1 GLY 265 HA3 0.17 -0.02 0.08 -0.51 4.01 3.73 1s7vA1 LEU 266 H 0.13 0.25 -0.38 -0.55 8.37 7.83 1s7vA1 LEU 266 HA 0.03 0.10 0.59 -0.75 4.35 4.32 1s7vA1 LEU 266 HB2 0.05 0.10 0.11 -0.04 1.64 1.86 1s7vA1 LEU 266 HB3 0.00 0.02 -0.11 -0.04 1.64 1.51 1s7vA1 LEU 266 HG -0.03 0.17 0.05 -0.04 1.64 1.79 1s7vA1 LEU 266 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 1s7vA1 LEU 266 HD23 -0.00 -0.04 -0.03 -0.04 0.89 0.78 1s7vA1 PRO 267 HA 0.02 0.08 0.51 -0.51 4.44 4.54 1s7vA1 PRO 267 HB2 0.00 -0.01 -0.00 -0.04 2.28 2.23 1s7vA1 PRO 267 HB3 0.01 0.00 0.14 -0.04 2.02 2.13 1s7vA1 PRO 267 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1s7vA1 PRO 267 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 1s7vA1 PRO 267 HD2 0.01 0.06 0.29 -0.04 3.68 4.01 1s7vA1 PRO 267 HD3 0.02 0.20 0.23 -0.04 3.65 4.07 1s7vA1 GLU 268 H -0.00 0.20 -0.28 -0.55 8.60 7.97 1s7vA1 GLU 268 HA -0.00 0.08 0.29 -0.75 4.29 3.90 1s7vA1 GLU 268 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.11 1s7vA1 GLU 268 HB3 -0.01 0.13 -0.07 -0.04 1.99 2.00 1s7vA1 GLU 268 HG2 -0.02 -0.10 -0.12 -0.04 2.34 2.06 1s7vA1 GLU 268 HG3 -0.04 0.19 -0.16 -0.04 2.34 2.30 1s7vA1 PRO 269 HA -0.25 0.20 0.56 -0.51 4.44 4.44 1s7vA1 PRO 269 HB2 -0.27 -0.00 -0.08 -0.04 2.28 1.89 1s7vA1 PRO 269 HB3 -0.90 -0.01 0.02 -0.04 2.02 1.10 1s7vA1 PRO 269 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1s7vA1 PRO 269 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1s7vA1 PRO 269 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 1s7vA1 PRO 269 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 1s7vA1 LEU 270 H -0.32 0.31 0.36 -0.55 8.37 8.17 1s7vA1 LEU 270 HA -0.10 0.17 0.78 -0.75 4.35 4.45 1s7vA1 LEU 270 HB2 -0.11 0.09 0.22 -0.04 1.64 1.80 1s7vA1 LEU 270 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.43 1s7vA1 LEU 270 HG -0.05 0.07 0.02 -0.04 1.64 1.65 1s7vA1 LEU 270 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1s7vA1 LEU 270 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1s7vA1 THR 271 H -0.08 0.23 0.24 -0.55 8.28 8.12 1s7vA1 THR 271 HA -0.13 0.36 0.99 -0.75 4.39 4.86 1s7vA1 THR 271 HB -0.05 -0.01 0.04 -0.04 4.32 4.25 1s7vA1 THR 271 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 1s7vA1 LEU 272 H -0.10 0.36 0.28 -0.55 8.37 8.36 1s7vA1 LEU 272 HA -0.01 0.07 0.48 -0.75 4.35 4.14 1s7vA1 LEU 272 HB2 0.03 -0.00 -0.04 -0.04 1.64 1.59 1s7vA1 LEU 272 HB3 0.00 0.09 0.14 -0.04 1.64 1.83 1s7vA1 LEU 272 HG -0.06 -0.03 -0.77 -0.04 1.64 0.74 1s7vA1 LEU 272 HD13 -0.14 0.03 -0.15 -0.04 0.93 0.62 1s7vA1 LEU 272 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.62 1s7vA1 ARG 273 H 0.06 0.26 0.16 -0.55 8.46 8.39 1s7vA1 ARG 273 HA 0.22 0.07 0.54 -0.75 4.34 4.42 1s7vA1 ARG 273 HB2 0.17 0.06 0.04 -0.04 1.90 2.13 1s7vA1 ARG 273 HB3 0.27 0.28 0.27 -0.04 1.80 2.58 1s7vA1 ARG 273 HG2 0.12 0.16 -0.08 -0.04 1.67 1.82 1s7vA1 ARG 273 HG3 0.08 -0.05 -0.55 -0.04 1.67 1.11 1s7vA1 ARG 273 HD2 0.03 -0.05 -0.16 -0.04 3.22 3.01 1s7vA1 ARG 273 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 1s7vA1 TRP 274 H 0.39 0.16 0.08 -0.55 7.97 8.05 1s7vA1 TRP 274 HA 0.04 0.07 0.41 -0.75 4.62 4.39 1s7vA1 TRP 274 HB2 -0.13 0.00 0.02 -0.04 3.23 3.07 1s7vA1 TRP 274 HB3 -0.07 -0.02 0.03 -0.04 3.23 3.12 1s7vA1 TRP 274 HD1 -0.11 -0.06 -0.12 -0.04 7.22 6.89 1s7vA1 TRP 274 HE1 0.13 -0.03 -0.09 -0.04 10.20 10.17 1s7vA1 TRP 274 HE3 0.03 0.12 -0.02 -0.04 7.59 7.68 1s7vA1 TRP 274 HZ2 0.13 -0.04 -0.04 -0.04 7.44 7.45 1s7vA1 TRP 274 HZ3 0.07 0.15 0.18 -0.04 7.13 7.49 1s7vA1 TRP 274 HH2 0.05 0.00 0.05 -0.04 7.19 7.26 1s7vA1 GLU 275 H -0.83 0.19 0.13 -0.55 8.60 7.55 1s7vA1 PRO 276 HA -0.54 0.10 0.23 -0.51 4.44 3.72 1s7vA1 PRO 276 HB2 -0.11 0.04 0.06 -0.04 2.28 2.23 1s7vA1 PRO 276 HB3 0.05 0.02 0.05 -0.04 2.02 2.09 1s7vA1 PRO 276 HG2 -0.07 0.04 0.01 -0.04 2.03 1.97 1s7vA1 PRO 276 HG3 -0.12 -0.01 -0.05 -0.04 2.03 1.81 1s7vA1 PRO 276 HD2 -0.30 0.13 0.10 -0.04 3.68 3.56 1s7vA1 PRO 276 HD3 -0.60 0.24 -0.11 -0.04 3.65 3.14