============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 12 1.040 0.727 10.231 12.540 -99.200 -91.000 TRP6 12 1.020 1.055 8.275 11.246 -99.200 -91.000 HIS 19 0.900 12.513 27.773 17.102 -99.200 -91.000 PHE 26 1.000 14.534 30.437 13.350 -99.200 -91.000 PHE 27 1.000 7.528 26.349 9.254 -99.200 -91.000 TRP 29 1.040 6.722 21.189 5.583 -99.200 -91.000 TRP6 29 1.020 6.920 20.930 3.246 -99.200 -91.000 HIS 33 0.900 15.498 15.680 14.510 -99.200 -91.000 PHE 35 1.000 8.261 10.888 7.398 -99.200 -91.000 PHE 38 1.000 5.012 11.567 11.107 -99.200 -91.000 HIS 41 0.900 8.692 5.114 6.098 -99.200 -91.000 HIS 62 0.900 -5.592 13.402 -8.249 -99.200 -91.000 PHE 63 1.000 -6.528 4.935 -6.018 -99.200 -91.000 TYR 73 0.840 6.152 16.382 6.092 -99.200 -91.000 PHE 82 1.000 -12.321 20.463 5.108 -99.200 -91.000 PHE 95 1.000 -13.175 -0.030 1.789 -99.200 -91.000 TRP 98 1.040 -15.066 12.167 5.325 -99.200 -91.000 TRP6 98 1.020 -14.869 14.383 6.143 -99.200 -91.000 TYR 112 0.840 3.705 10.465 5.770 -99.200 -91.000 HIS 119 0.900 -3.621 15.242 -0.567 -99.200 -91.000 PHE 121 1.000 -4.931 21.457 -2.607 -99.200 -91.000 TYR 132 0.840 1.590 17.320 -3.577 -99.200 -91.000 TYR 138 0.840 1.996 12.538 -13.247 -99.200 -91.000 HIS 144 0.900 -5.536 3.912 -11.178 -99.200 -91.000 TRP 157 1.040 -15.247 17.871 -0.664 -99.200 -91.000 TRP6 157 1.020 -12.907 18.097 -0.351 -99.200 -91.000 PHE 177 1.000 -14.519 3.731 -1.838 -99.200 -91.000 TRP 189 1.040 -5.592 -3.184 7.379 -99.200 -91.000 TRP6 189 1.020 -4.583 -1.146 8.035 -99.200 -91.000 PHE 195 1.000 6.018 -0.365 -0.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm7B1 MET 1 HA 0.06 -0.05 0.21 -0.75 4.52 3.98 1pm7B1 MET 1 HB2 0.07 -0.08 0.07 -0.04 2.15 2.17 1pm7B1 MET 1 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 1pm7B1 MET 1 HG2 0.10 0.05 -0.01 -0.04 2.63 2.73 1pm7B1 MET 1 HG3 0.11 -0.09 -0.01 -0.04 2.56 2.52 1pm7B1 MET 1 HE3 0.08 -0.01 -0.22 -0.04 2.10 1.91 1pm7B1 LYS 2 H 0.02 0.52 0.26 -0.55 8.42 8.66 1pm7B1 LYS 2 HA 0.03 0.01 0.03 -0.75 4.32 3.64 1pm7B1 LYS 2 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 1pm7B1 LYS 2 HB3 0.01 0.13 0.33 -0.04 1.79 2.23 1pm7B1 LYS 2 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 1pm7B1 LYS 2 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1pm7B1 LYS 2 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1pm7B1 LYS 2 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1pm7B1 LYS 2 HE2 -0.00 0.11 -0.10 -0.04 2.99 2.95 1pm7B1 LYS 2 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1pm7B1 ALA 3 H 0.02 0.19 0.09 -0.55 8.40 8.15 1pm7B1 ALA 3 HA -0.05 0.32 0.82 -0.75 4.34 4.67 1pm7B1 ALA 3 HB3 -0.30 -0.01 0.02 -0.04 1.41 1.08 1pm7B1 ARG 4 H 0.11 0.59 0.17 -0.55 8.46 8.78 1pm7B1 ARG 4 HA 0.09 0.13 0.81 -0.75 4.34 4.61 1pm7B1 ARG 4 HB2 0.02 -0.01 -0.09 -0.04 1.90 1.78 1pm7B1 ARG 4 HB3 0.01 0.00 0.16 -0.04 1.80 1.93 1pm7B1 ARG 4 HG2 -0.05 0.12 -0.28 -0.04 1.67 1.42 1pm7B1 ARG 4 HG3 -0.01 0.01 0.00 -0.04 1.67 1.63 1pm7B1 ARG 4 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 1pm7B1 ARG 4 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1pm7B1 GLU 5 H 0.01 0.15 0.15 -0.55 8.60 8.36 1pm7B1 GLU 5 HA -1.07 0.04 0.55 -0.75 4.29 3.06 1pm7B1 GLU 5 HB2 -0.48 -0.02 0.12 -0.04 2.09 1.66 1pm7B1 GLU 5 HB3 -0.26 -0.00 0.12 -0.04 1.99 1.80 1pm7B1 GLU 5 HG2 -0.47 0.30 -0.07 -0.04 2.34 2.06 1pm7B1 GLU 5 HG3 -1.26 0.01 0.18 -0.04 2.34 1.22 1pm7B1 LEU 6 H -0.43 0.69 0.45 -0.55 8.37 8.53 1pm7B1 LEU 6 HA -0.16 0.08 0.55 -0.75 4.35 4.07 1pm7B1 LEU 6 HB2 -0.19 0.17 0.07 -0.04 1.64 1.66 1pm7B1 LEU 6 HB3 -0.14 -0.19 0.12 -0.04 1.64 1.38 1pm7B1 LEU 6 HG -0.12 -0.01 -0.04 -0.04 1.64 1.44 1pm7B1 LEU 6 HD13 -0.04 -0.02 -0.27 -0.04 0.93 0.56 1pm7B1 LEU 6 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 1pm7B1 ASP 7 H -0.17 0.08 0.12 -0.55 8.40 7.88 1pm7B1 ASP 7 HA -0.16 0.13 0.41 -0.75 4.63 4.26 1pm7B1 ASP 7 HB2 -0.22 -0.01 0.03 -0.04 2.71 2.47 1pm7B1 ASP 7 HB3 -0.19 0.03 0.05 -0.04 2.70 2.55 1pm7B1 VAL 8 H -0.16 -0.03 -0.28 -0.55 8.24 7.22 1pm7B1 VAL 8 HA -0.14 0.21 0.73 -0.75 4.13 4.18 1pm7B1 VAL 8 HB -0.09 -0.09 -0.05 -0.04 2.12 1.85 1pm7B1 VAL 8 HG13 -0.04 0.01 -0.34 -0.04 0.97 0.56 1pm7B1 VAL 8 HG23 -0.09 0.01 -0.27 -0.04 0.95 0.56 1pm7B1 PRO 9 HA -0.28 0.05 0.45 -0.51 4.44 4.14 1pm7B1 PRO 9 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 1pm7B1 PRO 9 HB3 -0.03 0.04 0.04 -0.04 2.02 2.02 1pm7B1 PRO 9 HG2 -0.15 -0.02 0.03 -0.04 2.03 1.84 1pm7B1 PRO 9 HG3 -0.13 0.11 -0.03 -0.04 2.03 1.94 1pm7B1 PRO 9 HD2 -0.16 0.00 0.12 -0.04 3.68 3.60 1pm7B1 PRO 9 HD3 -0.16 0.36 0.16 -0.04 3.65 3.97 1pm7B1 GLY 10 H -0.65 0.14 0.20 -0.55 8.43 7.57 1pm7B1 GLY 10 HA2 0.19 0.04 0.30 -0.51 4.01 4.03 1pm7B1 GLY 10 HA3 0.16 0.17 0.72 -0.51 4.01 4.56 1pm7B1 ALA 11 H -0.45 0.30 0.13 -0.55 8.40 7.84 1pm7B1 ALA 11 HA 0.18 0.34 0.88 -0.75 4.34 4.99 1pm7B1 ALA 11 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.34 1pm7B1 TRP 12 H 0.35 0.54 0.33 -0.55 7.97 8.64 1pm7B1 TRP 12 HA -0.07 0.21 1.05 -0.75 4.62 5.06 1pm7B1 TRP 12 HB2 -0.23 -0.04 -0.02 -0.04 3.23 2.91 1pm7B1 TRP 12 HB3 -0.40 0.02 -0.26 -0.04 3.23 2.54 1pm7B1 TRP 12 HD1 -0.19 -0.08 -0.57 -0.04 7.22 6.34 1pm7B1 TRP 12 HE1 0.03 0.04 -0.08 -0.04 10.20 10.14 1pm7B1 TRP 12 HE3 0.36 0.01 -0.36 -0.04 7.59 7.56 1pm7B1 TRP 12 HZ2 0.13 0.06 -0.01 -0.04 7.44 7.57 1pm7B1 TRP 12 HZ3 0.32 0.08 -0.14 -0.04 7.13 7.34 1pm7B1 TRP 12 HH2 0.18 0.07 -0.02 -0.04 7.19 7.37 1pm7B1 GLU 13 H 0.04 0.67 0.31 -0.55 8.60 9.07 1pm7B1 GLU 13 HA 0.03 0.23 1.05 -0.75 4.29 4.83 1pm7B1 GLU 13 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 1pm7B1 GLU 13 HB3 -0.00 0.02 0.23 -0.04 1.99 2.20 1pm7B1 GLU 13 HG2 -0.00 0.05 -0.36 -0.04 2.34 1.98 1pm7B1 GLU 13 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1pm7B1 ILE 14 H 0.00 0.87 0.43 -0.55 8.25 9.00 1pm7B1 ILE 14 HA -0.02 0.28 1.08 -0.75 4.18 4.76 1pm7B1 ILE 14 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 1pm7B1 ILE 14 HG12 -0.11 -0.01 -0.08 -0.04 1.49 1.24 1pm7B1 ILE 14 HG13 -0.25 0.00 -0.17 -0.04 1.21 0.76 1pm7B1 ILE 14 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 1pm7B1 ILE 14 HD13 -0.30 0.01 -0.22 -0.04 0.88 0.32 1pm7B1 THR 15 H 0.01 0.60 0.36 -0.55 8.28 8.70 1pm7B1 THR 15 HA -0.02 0.15 0.85 -0.75 4.39 4.62 1pm7B1 THR 15 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 1pm7B1 THR 15 HG23 -0.05 0.04 0.01 -0.04 1.22 1.18 1pm7B1 PRO 16 HA 0.07 0.12 0.62 -0.51 4.44 4.75 1pm7B1 PRO 16 HB2 -0.01 -0.03 -0.15 -0.04 2.28 2.05 1pm7B1 PRO 16 HB3 0.18 0.04 -0.00 -0.04 2.02 2.20 1pm7B1 PRO 16 HG2 -0.41 -0.06 -0.15 -0.04 2.03 1.37 1pm7B1 PRO 16 HG3 -0.56 0.13 -0.01 -0.04 2.03 1.55 1pm7B1 PRO 16 HD2 -0.13 0.11 0.14 -0.04 3.68 3.75 1pm7B1 PRO 16 HD3 -0.06 0.20 0.10 -0.04 3.65 3.85 1pm7B1 THR 17 H 0.04 0.06 0.15 -0.55 8.28 7.99 1pm7B1 THR 17 HA -0.12 0.13 0.79 -0.75 4.39 4.44 1pm7B1 THR 17 HB -0.01 -0.11 0.18 -0.04 4.32 4.34 1pm7B1 THR 17 HG23 -0.26 -0.02 -0.12 -0.04 1.22 0.79 1pm7B1 ILE 18 H -0.21 0.23 0.08 -0.55 8.25 7.80 1pm7B1 ILE 18 HA -0.15 0.16 0.71 -0.75 4.18 4.15 1pm7B1 ILE 18 HB -0.17 -0.02 0.11 -0.04 1.89 1.77 1pm7B1 ILE 18 HG12 -0.43 -0.02 -0.20 -0.04 1.49 0.80 1pm7B1 ILE 18 HG13 -0.29 0.02 -0.36 -0.04 1.21 0.54 1pm7B1 ILE 18 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.54 1pm7B1 ILE 18 HD13 -0.23 0.03 -0.10 -0.04 0.88 0.53 1pm7B1 HIS 19 H -0.37 0.56 0.32 -0.55 8.41 8.37 1pm7B1 HIS 19 HA -0.22 0.09 0.79 -0.75 4.63 4.54 1pm7B1 HIS 19 HB2 -1.86 -0.03 0.14 -0.04 3.26 1.47 1pm7B1 HIS 19 HB3 -0.56 -0.00 0.02 -0.04 3.20 2.61 1pm7B1 HIS 19 HD2 -0.11 -0.01 -0.02 -0.04 6.97 6.78 1pm7B1 HIS 19 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 1pm7B1 VAL 20 H -0.06 0.22 0.20 -0.55 8.24 8.05 1pm7B1 VAL 20 HA -0.02 0.21 1.01 -0.75 4.13 4.58 1pm7B1 VAL 20 HB -0.02 -0.04 0.10 -0.04 2.12 2.12 1pm7B1 VAL 20 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1pm7B1 VAL 20 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.69 1pm7B1 ASP 21 H 0.06 0.79 0.35 -0.55 8.40 9.06 1pm7B1 ASP 21 HA 0.05 0.14 0.48 -0.75 4.63 4.54 1pm7B1 ASP 21 HB2 0.09 -0.15 0.21 -0.04 2.71 2.83 1pm7B1 ASP 21 HB3 0.11 0.13 -0.04 -0.04 2.70 2.86 1pm7B1 SER 22 H 0.05 0.15 0.15 -0.55 8.46 8.27 1pm7B1 SER 22 HA 0.03 0.11 0.47 -0.75 4.49 4.36 1pm7B1 SER 22 HB2 0.03 0.05 0.06 -0.04 3.95 4.04 1pm7B1 SER 22 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 1pm7B1 ARG 23 H 0.07 0.02 -0.20 -0.55 8.46 7.80 1pm7B1 ARG 23 HA 0.04 0.10 0.44 -0.75 4.34 4.17 1pm7B1 ARG 23 HB2 0.10 -0.00 -0.10 -0.04 1.90 1.86 1pm7B1 ARG 23 HB3 0.06 0.03 0.01 -0.04 1.80 1.86 1pm7B1 ARG 23 HG2 0.03 0.03 -0.00 -0.04 1.67 1.69 1pm7B1 ARG 23 HG3 0.05 -0.10 -0.01 -0.04 1.67 1.57 1pm7B1 ARG 23 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1pm7B1 ARG 23 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 1pm7B1 GLY 24 H 0.07 0.38 -0.47 -0.55 8.43 7.87 1pm7B1 GLY 24 HA2 0.05 0.04 0.34 -0.51 4.01 3.93 1pm7B1 GLY 24 HA3 0.07 0.15 0.73 -0.51 4.01 4.46 1pm7B1 LEU 25 H 0.11 0.23 0.14 -0.55 8.37 8.30 1pm7B1 LEU 25 HA 0.09 0.21 0.98 -0.75 4.35 4.87 1pm7B1 LEU 25 HB2 0.04 0.11 0.04 -0.04 1.64 1.78 1pm7B1 LEU 25 HB3 0.03 -0.03 -0.19 -0.04 1.64 1.41 1pm7B1 LEU 25 HG 0.08 -0.08 0.03 -0.04 1.64 1.64 1pm7B1 LEU 25 HD13 0.19 0.01 -0.24 -0.04 0.93 0.85 1pm7B1 LEU 25 HD23 0.01 0.01 -0.07 -0.04 0.89 0.81 1pm7B1 PHE 26 H -0.10 0.67 0.35 -0.55 8.34 8.70 1pm7B1 PHE 26 HA 0.13 0.13 0.50 -0.75 4.62 4.62 1pm7B1 PHE 26 HB2 0.07 -0.01 0.09 -0.04 3.15 3.26 1pm7B1 PHE 26 HB3 0.06 0.06 0.03 -0.04 3.06 3.17 1pm7B1 PHE 26 HD2 0.12 -0.01 -0.24 -0.04 7.28 7.11 1pm7B1 PHE 26 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 1pm7B1 PHE 26 HZ -0.08 -0.00 -0.07 -0.04 7.32 7.12 1pm7B1 PHE 27 H 0.09 0.27 0.18 -0.55 8.34 8.33 1pm7B1 PHE 27 HA 0.22 0.08 0.38 -0.75 4.62 4.54 1pm7B1 PHE 27 HB2 0.08 0.09 0.03 -0.04 3.15 3.30 1pm7B1 PHE 27 HB3 -0.00 0.07 0.04 -0.04 3.06 3.13 1pm7B1 PHE 27 HD2 0.11 0.04 -0.47 -0.04 7.28 6.91 1pm7B1 PHE 27 HE2 0.06 0.01 -0.12 -0.04 7.38 7.29 1pm7B1 PHE 27 HZ -0.12 0.01 -0.08 -0.04 7.32 7.09 1pm7B1 GLU 28 H 0.34 0.24 0.11 -0.55 8.60 8.74 1pm7B1 GLU 28 HA 0.12 0.06 0.69 -0.75 4.29 4.41 1pm7B1 GLU 28 HB2 0.21 0.04 0.12 -0.04 2.09 2.42 1pm7B1 GLU 28 HB3 0.12 -0.02 -0.11 -0.04 1.99 1.95 1pm7B1 GLU 28 HG2 0.14 0.02 -0.01 -0.04 2.34 2.45 1pm7B1 GLU 28 HG3 0.25 -0.02 -0.01 -0.04 2.34 2.52 1pm7B1 TRP 29 H 0.20 0.17 0.12 -0.55 7.97 7.90 1pm7B1 TRP 29 HA 0.40 0.18 0.49 -0.75 4.62 4.94 1pm7B1 TRP 29 HB2 -0.06 0.05 0.02 -0.04 3.23 3.19 1pm7B1 TRP 29 HB3 0.04 -0.07 0.09 -0.04 3.23 3.26 1pm7B1 TRP 29 HD1 0.31 0.08 0.01 -0.04 7.22 7.58 1pm7B1 TRP 29 HE1 -0.02 -0.00 -0.21 -0.04 10.20 9.93 1pm7B1 TRP 29 HE3 0.06 -0.01 -0.06 -0.04 7.59 7.54 1pm7B1 TRP 29 HZ2 0.18 0.06 -0.12 -0.04 7.44 7.53 1pm7B1 TRP 29 HZ3 0.08 -0.02 -0.11 -0.04 7.13 7.04 1pm7B1 TRP 29 HH2 0.18 -0.08 -0.23 -0.04 7.19 7.02 1pm7B1 LEU 30 H 0.08 0.15 0.01 -0.55 8.37 8.06 1pm7B1 LEU 30 HA -0.04 0.16 0.55 -0.75 4.35 4.27 1pm7B1 LEU 30 HB2 -0.81 0.10 -0.22 -0.04 1.64 0.66 1pm7B1 LEU 30 HB3 -0.43 -0.03 -0.05 -0.04 1.64 1.08 1pm7B1 LEU 30 HG -0.38 -0.01 0.03 -0.04 1.64 1.24 1pm7B1 LEU 30 HD13 -1.39 0.01 -0.08 -0.04 0.93 -0.57 1pm7B1 LEU 30 HD23 -0.39 -0.04 -0.47 -0.04 0.89 -0.04 1pm7B1 THR 31 H -0.13 0.28 0.11 -0.55 8.28 7.99 1pm7B1 THR 31 HA -0.19 0.22 0.62 -0.75 4.39 4.28 1pm7B1 THR 31 HB -0.62 -0.05 0.10 -0.04 4.32 3.71 1pm7B1 THR 31 HG23 -0.07 0.05 -0.12 -0.04 1.22 1.04 1pm7B1 ASP 32 H -0.18 0.23 0.10 -0.55 8.40 8.00 1pm7B1 ASP 32 HA -0.19 0.10 0.56 -0.75 4.63 4.35 1pm7B1 ASP 32 HB2 -0.13 0.06 0.14 -0.04 2.71 2.74 1pm7B1 ASP 32 HB3 -0.07 -0.02 0.14 -0.04 2.70 2.71 1pm7B1 HIS 33 H -0.11 0.11 -0.04 -0.55 8.41 7.82 1pm7B1 HIS 33 HA -0.04 0.12 0.28 -0.75 4.63 4.23 1pm7B1 HIS 33 HB2 -0.02 0.09 0.02 -0.04 3.26 3.32 1pm7B1 HIS 33 HB3 -0.02 0.01 0.08 -0.04 3.20 3.23 1pm7B1 HIS 33 HD2 0.01 0.08 -0.23 -0.04 6.97 6.79 1pm7B1 HIS 33 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 1pm7B1 GLY 34 H -0.45 -0.04 -0.42 -0.55 8.43 6.98 1pm7B1 GLY 34 HA2 0.08 0.11 0.27 -0.51 4.01 3.95 1pm7B1 GLY 34 HA3 -0.03 0.02 0.22 -0.51 4.01 3.71 1pm7B1 PHE 35 H -0.07 0.49 -0.06 -0.55 8.34 8.16 1pm7B1 PHE 35 HA -0.57 0.04 0.46 -0.75 4.62 3.80 1pm7B1 PHE 35 HB2 -0.41 -0.02 0.13 -0.04 3.15 2.81 1pm7B1 PHE 35 HB3 -0.42 0.01 0.20 -0.04 3.06 2.82 1pm7B1 PHE 35 HD2 -0.51 0.08 -0.10 -0.04 7.28 6.70 1pm7B1 PHE 35 HE2 -0.89 0.10 -0.21 -0.04 7.38 6.33 1pm7B1 PHE 35 HZ -0.78 0.03 -0.15 -0.04 7.32 6.37 1pm7B1 ARG 36 H -0.09 0.57 -0.04 -0.55 8.46 8.34 1pm7B1 ARG 36 HA -0.27 0.11 0.27 -0.75 4.34 3.69 1pm7B1 ARG 36 HB2 -0.07 0.14 -0.01 -0.04 1.90 1.92 1pm7B1 ARG 36 HB3 -0.09 0.03 -0.23 -0.04 1.80 1.47 1pm7B1 ARG 36 HG2 -0.06 -0.04 -0.31 -0.04 1.67 1.22 1pm7B1 ARG 36 HG3 -0.06 -0.06 -0.21 -0.04 1.67 1.30 1pm7B1 ARG 36 HD2 -0.04 -0.07 -0.12 -0.04 3.22 2.95 1pm7B1 ARG 36 HD3 -0.03 -0.01 -0.16 -0.04 3.22 2.98 1pm7B1 ALA 37 H -0.19 0.26 -0.63 -0.55 8.40 7.30 1pm7B1 ALA 37 HA -0.09 0.02 0.34 -0.75 4.34 3.84 1pm7B1 ALA 37 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 1pm7B1 PHE 38 H -0.59 0.25 -0.13 -0.55 8.34 7.32 1pm7B1 PHE 38 HA -0.32 0.17 0.67 -0.75 4.62 4.38 1pm7B1 PHE 38 HB2 -0.80 -0.03 -0.01 -0.04 3.15 2.27 1pm7B1 PHE 38 HB3 -0.39 -0.02 0.01 -0.04 3.06 2.62 1pm7B1 PHE 38 HD2 -1.37 0.05 -0.27 -0.04 7.28 5.65 1pm7B1 PHE 38 HE2 -0.47 -0.03 -0.10 -0.04 7.38 6.74 1pm7B1 PHE 38 HZ -0.46 -0.05 -0.06 -0.04 7.32 6.71 1pm7B1 ALA 39 H -1.90 0.55 0.14 -0.55 8.40 6.64 1pm7B1 ALA 39 HA -0.76 0.11 0.65 -0.75 4.34 3.59 1pm7B1 ALA 39 HB3 -1.69 0.00 0.01 -0.04 1.41 -0.31 1pm7B1 GLY 40 H -0.48 0.30 -0.28 -0.55 8.43 7.42 1pm7B1 GLY 40 HA2 -0.13 0.09 0.26 -0.51 4.01 3.72 1pm7B1 GLY 40 HA3 -0.06 0.09 0.34 -0.51 4.01 3.88 1pm7B1 HIS 41 H -0.40 0.20 -0.33 -0.55 8.41 7.33 1pm7B1 HIS 41 HA -0.05 0.04 0.46 -0.75 4.63 4.32 1pm7B1 HIS 41 HB2 -0.03 -0.05 0.09 -0.04 3.26 3.23 1pm7B1 HIS 41 HB3 -0.04 0.19 -0.13 -0.04 3.20 3.19 1pm7B1 HIS 41 HD2 -0.00 0.22 -0.13 -0.04 6.97 7.01 1pm7B1 HIS 41 HE1 0.21 -0.13 -0.13 -0.04 7.75 7.66 1pm7B1 SER 42 H 0.08 0.16 0.08 -0.55 8.46 8.23 1pm7B1 SER 42 HA -0.09 0.01 0.55 -0.75 4.49 4.21 1pm7B1 SER 42 HB2 -0.03 0.04 0.00 -0.04 3.95 3.93 1pm7B1 SER 42 HB3 -0.12 0.04 -0.07 -0.04 3.93 3.73 1pm7B1 LEU 43 H -0.76 0.06 0.08 -0.55 8.37 7.20 1pm7B1 LEU 43 HA -0.19 0.16 0.54 -0.75 4.35 4.10 1pm7B1 LEU 43 HB2 -1.96 0.01 0.00 -0.04 1.64 -0.35 1pm7B1 LEU 43 HB3 -0.80 -0.07 0.03 -0.04 1.64 0.77 1pm7B1 LEU 43 HG -0.24 0.01 -0.48 -0.04 1.64 0.89 1pm7B1 LEU 43 HD13 0.08 0.02 -0.18 -0.04 0.93 0.81 1pm7B1 LEU 43 HD23 -0.50 -0.01 -0.18 -0.04 0.89 0.15 1pm7B1 ASP 44 H -0.02 0.27 0.08 -0.55 8.40 8.18 1pm7B1 ASP 44 HA -0.10 0.14 1.04 -0.75 4.63 4.95 1pm7B1 ASP 44 HB2 -0.04 0.00 0.03 -0.04 2.71 2.66 1pm7B1 ASP 44 HB3 -0.03 0.01 -0.00 -0.04 2.70 2.63 1pm7B1 VAL 45 H -0.10 0.19 -0.01 -0.55 8.24 7.77 1pm7B1 VAL 45 HA -0.03 0.18 0.40 -0.75 4.13 3.93 1pm7B1 VAL 45 HB -0.09 -0.00 0.12 -0.04 2.12 2.10 1pm7B1 VAL 45 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1pm7B1 VAL 45 HG23 -0.20 0.01 -0.13 -0.04 0.95 0.58 1pm7B1 ARG 46 H 0.03 0.66 0.37 -0.55 8.46 8.96 1pm7B1 ARG 46 HA 0.01 0.13 0.69 -0.75 4.34 4.42 1pm7B1 ARG 46 HB2 0.04 0.11 -0.32 -0.04 1.90 1.69 1pm7B1 ARG 46 HB3 0.03 -0.13 -0.04 -0.04 1.80 1.62 1pm7B1 ARG 46 HG2 0.01 -0.04 -0.06 -0.04 1.67 1.54 1pm7B1 ARG 46 HG3 0.01 0.03 -0.32 -0.04 1.67 1.35 1pm7B1 ARG 46 HD2 0.04 0.16 0.05 -0.04 3.22 3.43 1pm7B1 ARG 46 HD3 0.03 -0.12 0.04 -0.04 3.22 3.13 1pm7B1 GLN 47 H 0.03 0.33 0.13 -0.55 8.47 8.42 1pm7B1 GLN 47 HA 0.02 0.09 0.53 -0.75 4.36 4.25 1pm7B1 GLN 47 HB2 0.05 0.07 -0.22 -0.04 2.15 2.01 1pm7B1 GLN 47 HB3 0.07 0.07 -0.12 -0.04 2.02 1.99 1pm7B1 GLN 47 HG2 0.00 -0.01 -0.21 -0.04 2.40 2.14 1pm7B1 GLN 47 HG3 0.02 0.00 0.09 -0.04 2.39 2.46 1pm7B1 GLN 47 HE21 0.06 -0.02 -0.00 -0.04 6.97 6.96 1pm7B1 GLN 47 HE22 -0.02 0.02 -0.10 -0.04 7.69 7.55 1pm7B1 VAL 48 H 0.00 0.24 0.14 -0.55 8.24 8.06 1pm7B1 VAL 48 HA 0.00 0.30 0.82 -0.75 4.13 4.49 1pm7B1 VAL 48 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 1pm7B1 VAL 48 HG13 0.13 0.01 -0.20 -0.04 0.97 0.87 1pm7B1 VAL 48 HG23 0.03 -0.02 -0.19 -0.04 0.95 0.73 1pm7B1 ASN 49 H -0.31 0.61 0.28 -0.55 8.53 8.56 1pm7B1 ASN 49 HA -0.14 0.22 0.97 -0.75 4.76 5.05 1pm7B1 ASN 49 HB2 -1.13 0.03 0.00 -0.04 2.88 1.74 1pm7B1 ASN 49 HB3 -0.30 0.01 -0.04 -0.04 2.79 2.42 1pm7B1 ASN 49 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.84 1pm7B1 ASN 49 HD22 -0.12 0.01 -0.10 -0.04 7.74 7.49 1pm7B1 CYS 50 H -0.08 0.25 0.24 -0.55 8.50 8.37 1pm7B1 CYS 50 HA -0.00 0.38 1.14 -0.75 4.58 5.35 1pm7B1 CYS 50 HB2 -0.01 0.01 -0.21 -0.04 2.97 2.72 1pm7B1 CYS 50 HB3 -0.01 -0.04 0.05 -0.04 2.97 2.93 1pm7B1 SER 51 H 0.06 0.64 0.39 -0.55 8.46 9.00 1pm7B1 SER 51 HA 0.05 0.13 0.67 -0.75 4.49 4.58 1pm7B1 SER 51 HB2 0.13 -0.00 0.05 -0.04 3.95 4.09 1pm7B1 SER 51 HB3 0.14 0.03 -0.17 -0.04 3.93 3.90 1pm7B1 VAL 52 H 0.06 0.27 0.16 -0.55 8.24 8.17 1pm7B1 VAL 52 HA 0.04 0.30 0.71 -0.75 4.13 4.43 1pm7B1 VAL 52 HB 0.02 -0.02 0.06 -0.04 2.12 2.15 1pm7B1 VAL 52 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1pm7B1 VAL 52 HG23 0.01 0.00 -0.23 -0.04 0.95 0.70 1pm7B1 SER 53 H 0.07 0.66 0.27 -0.55 8.46 8.91 1pm7B1 SER 53 HA 0.06 0.14 0.99 -0.75 4.49 4.92 1pm7B1 SER 53 HB2 0.16 0.00 0.10 -0.04 3.95 4.17 1pm7B1 SER 53 HB3 0.10 0.06 0.07 -0.04 3.93 4.11 1pm7B1 SER 54 H 0.02 0.15 0.15 -0.55 8.46 8.24 1pm7B1 SER 54 HA 0.02 -0.05 0.79 -0.75 4.49 4.50 1pm7B1 SER 54 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 1pm7B1 SER 54 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 1pm7B1 ALA 55 H 0.01 0.03 -0.03 -0.55 8.40 7.86 1pm7B1 ALA 55 HA 0.02 0.01 0.07 -0.75 4.34 3.69 1pm7B1 ALA 55 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.32 1pm7B1 GLY 56 H 0.01 0.41 0.10 -0.55 8.43 8.41 1pm7B1 GLY 56 HA2 -0.03 0.04 0.31 -0.51 4.01 3.83 1pm7B1 GLY 56 HA3 -0.03 0.09 0.36 -0.51 4.01 3.92 1pm7B1 VAL 57 H -0.00 0.25 -0.02 -0.55 8.24 7.91 1pm7B1 VAL 57 HA -0.09 0.22 0.82 -0.75 4.13 4.33 1pm7B1 VAL 57 HB -0.05 0.05 0.06 -0.04 2.12 2.14 1pm7B1 VAL 57 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1pm7B1 VAL 57 HG23 -0.03 -0.02 -0.17 -0.04 0.95 0.69 1pm7B1 LEU 58 H -0.19 0.63 0.36 -0.55 8.37 8.63 1pm7B1 LEU 58 HA -0.36 0.30 1.02 -0.75 4.35 4.56 1pm7B1 LEU 58 HB2 -0.39 0.00 -0.06 -0.04 1.64 1.15 1pm7B1 LEU 58 HB3 -0.40 -0.05 -0.00 -0.04 1.64 1.15 1pm7B1 LEU 58 HG -0.96 0.00 -0.17 -0.04 1.64 0.47 1pm7B1 LEU 58 HD13 -1.41 -0.00 -0.14 -0.04 0.93 -0.67 1pm7B1 LEU 58 HD23 -0.80 0.02 -0.28 -0.04 0.89 -0.21 1pm7B1 ARG 59 H -0.61 0.62 0.35 -0.55 8.46 8.26 1pm7B1 ARG 59 HA -0.19 0.06 0.96 -0.75 4.34 4.42 1pm7B1 ARG 59 HB2 -0.94 -0.00 0.17 -0.04 1.90 1.09 1pm7B1 ARG 59 HB3 -0.22 -0.00 0.05 -0.04 1.80 1.59 1pm7B1 ARG 59 HG2 -0.17 -0.00 -0.11 -0.04 1.67 1.35 1pm7B1 ARG 59 HG3 -0.40 0.02 -0.21 -0.04 1.67 1.04 1pm7B1 ARG 59 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 1pm7B1 ARG 59 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1pm7B1 GLY 60 H -0.01 0.15 0.16 -0.55 8.43 8.19 1pm7B1 GLY 60 HA2 0.18 0.02 0.36 -0.51 4.01 4.06 1pm7B1 GLY 60 HA3 -0.02 0.15 0.92 -0.51 4.01 4.55 1pm7B1 LEU 61 H -0.05 0.40 0.19 -0.55 8.37 8.37 1pm7B1 LEU 61 HA 0.05 0.18 0.44 -0.75 4.35 4.27 1pm7B1 LEU 61 HB2 0.06 0.10 0.06 -0.04 1.64 1.81 1pm7B1 LEU 61 HB3 0.09 -0.02 -0.16 -0.04 1.64 1.52 1pm7B1 LEU 61 HG 0.12 -0.09 -0.16 -0.04 1.64 1.47 1pm7B1 LEU 61 HD13 0.05 0.04 -0.21 -0.04 0.93 0.76 1pm7B1 LEU 61 HD23 0.19 0.01 -0.27 -0.04 0.89 0.78 1pm7B1 HIS 62 H 0.22 0.53 0.38 -0.55 8.41 8.99 1pm7B1 HIS 62 HA 0.17 0.33 1.12 -0.75 4.63 5.50 1pm7B1 HIS 62 HB2 0.14 0.02 0.12 -0.04 3.26 3.50 1pm7B1 HIS 62 HB3 0.13 0.05 -0.03 -0.04 3.20 3.31 1pm7B1 HIS 62 HD2 0.05 0.12 -0.07 -0.04 6.97 7.02 1pm7B1 HIS 62 HE1 -0.02 -0.11 -0.08 -0.04 7.75 7.50 1pm7B1 PHE 63 H 0.14 0.53 0.30 -0.55 8.34 8.76 1pm7B1 PHE 63 HA 0.17 0.16 0.51 -0.75 4.62 4.71 1pm7B1 PHE 63 HB2 0.14 0.04 -0.03 -0.04 3.15 3.26 1pm7B1 PHE 63 HB3 0.15 0.01 -0.22 -0.04 3.06 2.95 1pm7B1 PHE 63 HD2 0.14 -0.00 -0.37 -0.04 7.28 7.00 1pm7B1 PHE 63 HE2 0.10 0.16 -0.20 -0.04 7.38 7.40 1pm7B1 PHE 63 HZ -0.04 -0.03 -0.26 -0.04 7.32 6.95 1pm7B1 ALA 64 H 0.25 0.16 0.17 -0.55 8.40 8.44 1pm7B1 ALA 64 HA -0.02 0.34 1.03 -0.75 4.34 4.94 1pm7B1 ALA 64 HB3 0.08 -0.04 -0.03 -0.04 1.41 1.38 1pm7B1 GLN 65 H 0.06 0.53 0.21 -0.55 8.47 8.73 1pm7B1 GLN 65 HA 0.25 0.03 0.46 -0.75 4.36 4.35 1pm7B1 GLN 65 HB2 0.07 0.04 0.20 -0.04 2.15 2.42 1pm7B1 GLN 65 HB3 0.08 -0.02 -0.04 -0.04 2.02 2.00 1pm7B1 GLN 65 HG2 0.19 0.01 0.06 -0.04 2.40 2.61 1pm7B1 GLN 65 HG3 0.33 0.03 0.06 -0.04 2.39 2.77 1pm7B1 GLN 65 HE21 0.10 -0.02 0.00 -0.04 6.97 7.01 1pm7B1 GLN 65 HE22 0.10 0.04 0.01 -0.04 7.69 7.80 1pm7B1 LEU 66 H 0.05 0.07 0.12 -0.55 8.37 8.06 1pm7B1 LEU 66 HA -0.05 0.05 -0.21 -0.75 4.35 3.39 1pm7B1 LEU 66 HB2 -0.00 -0.05 0.05 -0.04 1.64 1.60 1pm7B1 LEU 66 HB3 -0.04 -0.02 0.12 -0.04 1.64 1.66 1pm7B1 LEU 66 HG -0.34 0.07 -0.55 -0.04 1.64 0.78 1pm7B1 LEU 66 HD13 -0.34 0.00 -0.19 -0.04 0.93 0.37 1pm7B1 LEU 66 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 1pm7B1 PRO 67 HA -0.28 0.08 0.51 -0.51 4.44 4.24 1pm7B1 PRO 67 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 1pm7B1 PRO 67 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 1pm7B1 PRO 67 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1pm7B1 PRO 67 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1pm7B1 PRO 67 HD2 -0.03 0.04 0.09 -0.04 3.68 3.75 1pm7B1 PRO 67 HD3 -0.07 0.06 0.12 -0.04 3.65 3.72 1pm7B1 PRO 68 HA -0.18 -0.06 0.39 -0.51 4.44 4.08 1pm7B1 PRO 68 HB2 0.03 0.19 0.07 -0.04 2.28 2.52 1pm7B1 PRO 68 HB3 0.10 -0.06 0.14 -0.04 2.02 2.15 1pm7B1 PRO 68 HG2 -0.00 0.12 0.24 -0.04 2.03 2.34 1pm7B1 PRO 68 HG3 0.03 -0.05 0.08 -0.04 2.03 2.05 1pm7B1 PRO 68 HD2 0.00 0.05 -0.42 -0.04 3.68 3.27 1pm7B1 PRO 68 HD3 0.08 0.04 0.12 -0.04 3.65 3.85 1pm7B1 SER 69 H -0.08 0.46 -0.47 -0.55 8.46 7.83 1pm7B1 SER 69 HA 0.04 0.11 0.02 -0.75 4.49 3.91 1pm7B1 SER 69 HB2 -0.02 -0.04 -0.06 -0.04 3.95 3.79 1pm7B1 SER 69 HB3 0.03 -0.02 0.22 -0.04 3.93 4.12 1pm7B1 GLN 70 H 0.12 0.09 0.03 -0.55 8.47 8.16 1pm7B1 GLN 70 HA 0.13 0.10 0.71 -0.75 4.36 4.54 1pm7B1 GLN 70 HB2 0.11 0.02 -0.32 -0.04 2.15 1.92 1pm7B1 GLN 70 HB3 0.14 -0.04 0.07 -0.04 2.02 2.15 1pm7B1 GLN 70 HG2 0.16 0.03 -0.12 -0.04 2.40 2.43 1pm7B1 GLN 70 HG3 0.13 0.04 -0.02 -0.04 2.39 2.49 1pm7B1 GLN 70 HE21 0.21 -0.15 -0.17 -0.04 6.97 6.82 1pm7B1 GLN 70 HE22 0.15 0.53 -0.16 -0.04 7.69 8.17 1pm7B1 ALA 71 H 0.18 0.13 0.09 -0.55 8.40 8.25 1pm7B1 ALA 71 HA 0.09 0.33 0.66 -0.75 4.34 4.66 1pm7B1 ALA 71 HB3 0.29 -0.02 0.05 -0.04 1.41 1.70 1pm7B1 LYS 72 H -0.02 0.61 0.32 -0.55 8.42 8.78 1pm7B1 LYS 72 HA 0.21 0.35 1.00 -0.75 4.32 5.13 1pm7B1 LYS 72 HB2 -0.17 0.01 0.11 -0.04 1.87 1.78 1pm7B1 LYS 72 HB3 -0.20 -0.04 -0.10 -0.04 1.79 1.40 1pm7B1 LYS 72 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.26 1pm7B1 LYS 72 HG3 0.09 0.05 -0.56 -0.04 1.46 1.00 1pm7B1 LYS 72 HD2 -0.06 0.06 -0.06 -0.04 1.69 1.58 1pm7B1 LYS 72 HD3 -0.28 -0.07 -0.11 -0.04 1.68 1.18 1pm7B1 LYS 72 HE2 0.15 -0.07 -0.14 -0.04 2.99 2.89 1pm7B1 LYS 72 HE3 0.13 0.14 -0.10 -0.04 2.99 3.12 1pm7B1 TYR 73 H 0.37 0.61 0.26 -0.55 8.29 8.98 1pm7B1 TYR 73 HA 0.34 0.21 0.95 -0.75 4.56 5.30 1pm7B1 TYR 73 HB2 0.20 -0.02 -0.04 -0.04 3.06 3.15 1pm7B1 TYR 73 HB3 -0.03 -0.14 0.21 -0.04 2.98 2.98 1pm7B1 TYR 73 HD2 -0.34 -0.05 -0.09 -0.04 7.15 6.63 1pm7B1 TYR 73 HE2 -0.55 0.02 -0.17 -0.04 6.85 6.11 1pm7B1 VAL 74 H 0.10 0.65 0.29 -0.55 8.24 8.73 1pm7B1 VAL 74 HA 0.43 0.27 0.84 -0.75 4.13 4.91 1pm7B1 VAL 74 HB 0.07 -0.04 0.09 -0.04 2.12 2.19 1pm7B1 VAL 74 HG13 0.14 -0.01 -0.23 -0.04 0.97 0.84 1pm7B1 VAL 74 HG23 -0.19 0.03 -0.28 -0.04 0.95 0.47 1pm7B1 THR 75 H 0.21 0.70 0.44 -0.55 8.28 9.08 1pm7B1 THR 75 HA 0.01 0.15 0.98 -0.75 4.39 4.77 1pm7B1 THR 75 HB 0.14 -0.06 -0.19 -0.04 4.32 4.16 1pm7B1 THR 75 HG23 -1.00 -0.02 -0.19 -0.04 1.22 -0.03 1pm7B1 CYS 76 H -0.08 0.23 0.12 -0.55 8.50 8.23 1pm7B1 CYS 76 HA -0.11 0.29 0.98 -0.75 4.58 4.98 1pm7B1 CYS 76 HB2 -0.09 -0.04 -0.13 -0.04 2.97 2.66 1pm7B1 CYS 76 HB3 -0.06 -0.09 -0.39 -0.04 2.97 2.39 1pm7B1 VAL 77 H -0.09 0.49 0.21 -0.55 8.24 8.30 1pm7B1 VAL 77 HA -0.06 0.23 0.81 -0.75 4.13 4.35 1pm7B1 VAL 77 HB -0.06 0.00 0.13 -0.04 2.12 2.14 1pm7B1 VAL 77 HG13 -0.23 0.01 -0.16 -0.04 0.97 0.55 1pm7B1 VAL 77 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 1pm7B1 SER 78 H -0.04 0.23 0.07 -0.55 8.46 8.17 1pm7B1 SER 78 HA -0.01 0.06 0.38 -0.75 4.49 4.16 1pm7B1 SER 78 HB2 -0.01 0.02 0.20 -0.04 3.95 4.12 1pm7B1 SER 78 HB3 -0.01 0.14 0.08 -0.04 3.93 4.09 1pm7B1 GLY 79 H -0.00 0.11 0.16 -0.55 8.43 8.14 1pm7B1 GLY 79 HA2 0.01 0.04 0.31 -0.51 4.01 3.85 1pm7B1 GLY 79 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 1pm7B1 SER 80 H 0.02 0.17 0.20 -0.55 8.46 8.31 1pm7B1 SER 80 HA 0.01 0.29 0.69 -0.75 4.49 4.72 1pm7B1 SER 80 HB2 0.06 0.06 -0.03 -0.04 3.95 3.99 1pm7B1 SER 80 HB3 0.02 -0.01 0.08 -0.04 3.93 3.97 1pm7B1 VAL 81 H 0.02 0.73 0.34 -0.55 8.24 8.78 1pm7B1 VAL 81 HA 0.16 0.19 0.81 -0.75 4.13 4.54 1pm7B1 VAL 81 HB 0.21 0.04 -0.20 -0.04 2.12 2.13 1pm7B1 VAL 81 HG13 -0.09 -0.03 -0.28 -0.04 0.97 0.53 1pm7B1 VAL 81 HG23 -0.16 -0.00 -0.14 -0.04 0.95 0.61 1pm7B1 PHE 82 H 0.38 0.62 0.25 -0.55 8.34 9.03 1pm7B1 PHE 82 HA 0.11 0.11 0.81 -0.75 4.62 4.89 1pm7B1 PHE 82 HB2 0.13 -0.02 0.06 -0.04 3.15 3.28 1pm7B1 PHE 82 HB3 0.25 -0.01 0.23 -0.04 3.06 3.49 1pm7B1 PHE 82 HD2 0.15 -0.07 -0.09 -0.04 7.28 7.23 1pm7B1 PHE 82 HE2 -0.28 -0.03 -0.13 -0.04 7.38 6.90 1pm7B1 PHE 82 HZ 0.12 0.01 -0.06 -0.04 7.32 7.34 1pm7B1 ASP 83 H -0.11 0.60 0.33 -0.55 8.40 8.68 1pm7B1 ASP 83 HA 0.24 0.19 0.98 -0.75 4.63 5.29 1pm7B1 ASP 83 HB2 0.10 -0.07 -0.03 -0.04 2.71 2.67 1pm7B1 ASP 83 HB3 0.03 0.00 0.14 -0.04 2.70 2.84 1pm7B1 VAL 84 H 0.09 0.82 0.47 -0.55 8.24 9.07 1pm7B1 VAL 84 HA -0.07 0.24 1.13 -0.75 4.13 4.68 1pm7B1 VAL 84 HB -0.06 -0.04 0.00 -0.04 2.12 1.98 1pm7B1 VAL 84 HG13 -0.17 -0.00 -0.33 -0.04 0.97 0.43 1pm7B1 VAL 84 HG23 -0.64 -0.01 -0.31 -0.04 0.95 -0.04 1pm7B1 VAL 85 H 0.07 0.62 0.40 -0.55 8.24 8.79 1pm7B1 VAL 85 HA 0.13 0.32 1.03 -0.75 4.13 4.85 1pm7B1 VAL 85 HB 0.09 -0.03 -0.04 -0.04 2.12 2.10 1pm7B1 VAL 85 HG13 0.01 0.01 -0.00 -0.04 0.97 0.94 1pm7B1 VAL 85 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 1pm7B1 VAL 86 H 0.07 0.71 0.34 -0.55 8.24 8.81 1pm7B1 VAL 86 HA 0.04 0.30 1.01 -0.75 4.13 4.73 1pm7B1 VAL 86 HB -0.03 -0.11 -0.05 -0.04 2.12 1.89 1pm7B1 VAL 86 HG13 -0.20 0.01 -0.28 -0.04 0.97 0.46 1pm7B1 VAL 86 HG23 -0.03 0.01 -0.33 -0.04 0.95 0.56 1pm7B1 ASP 87 H -0.05 0.74 0.21 -0.55 8.40 8.76 1pm7B1 ASP 87 HA 0.04 0.11 0.68 -0.75 4.63 4.71 1pm7B1 ASP 87 HB2 -0.04 0.04 0.06 -0.04 2.71 2.72 1pm7B1 ASP 87 HB3 -0.05 0.12 0.28 -0.04 2.70 3.00 1pm7B1 ILE 88 H 0.07 0.35 0.21 -0.55 8.25 8.32 1pm7B1 ILE 88 HA 0.28 0.08 0.51 -0.75 4.18 4.29 1pm7B1 ILE 88 HB -0.01 -0.02 0.11 -0.04 1.89 1.93 1pm7B1 ILE 88 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.38 1pm7B1 ILE 88 HG13 -0.04 0.23 -0.10 -0.04 1.21 1.25 1pm7B1 ILE 88 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 1pm7B1 ILE 88 HD13 -0.70 -0.01 -0.26 -0.04 0.88 -0.14 1pm7B1 ARG 89 H 0.26 0.06 -0.48 -0.55 8.46 7.76 1pm7B1 ARG 89 HA 0.15 0.36 0.39 -0.75 4.34 4.48 1pm7B1 ARG 89 HB2 0.29 -0.10 0.09 -0.04 1.90 2.14 1pm7B1 ARG 89 HB3 0.32 -0.05 -0.29 -0.04 1.80 1.73 1pm7B1 ARG 89 HG2 0.19 0.13 -0.12 -0.04 1.67 1.83 1pm7B1 ARG 89 HG3 0.18 -0.14 -0.00 -0.04 1.67 1.66 1pm7B1 ARG 89 HD2 0.49 -0.06 -0.07 -0.04 3.22 3.54 1pm7B1 ARG 89 HD3 0.26 0.17 -0.14 -0.04 3.22 3.47 1pm7B1 GLU 90 H 0.01 0.52 0.22 -0.55 8.60 8.81 1pm7B1 GLU 90 HA -1.41 0.00 0.25 -0.75 4.29 2.37 1pm7B1 GLU 90 HB2 -0.25 -0.02 0.02 -0.04 2.09 1.79 1pm7B1 GLU 90 HB3 -0.69 -0.02 0.09 -0.04 1.99 1.33 1pm7B1 GLU 90 HG2 -0.02 0.06 0.08 -0.04 2.34 2.42 1pm7B1 GLU 90 HG3 -0.07 0.18 0.03 -0.04 2.34 2.44 1pm7B1 GLY 91 H -0.50 0.18 0.16 -0.55 8.43 7.72 1pm7B1 GLY 91 HA2 -0.09 0.03 0.41 -0.51 4.01 3.85 1pm7B1 GLY 91 HA3 0.03 0.05 0.84 -0.51 4.01 4.43 1pm7B1 SER 92 H -0.11 0.47 -0.14 -0.55 8.46 8.14 1pm7B1 SER 92 HA -1.16 0.11 0.48 -0.75 4.49 3.16 1pm7B1 SER 92 HB2 -0.28 0.09 0.11 -0.04 3.95 3.83 1pm7B1 SER 92 HB3 -0.10 -0.05 0.03 -0.04 3.93 3.76 1pm7B1 PRO 93 HA -0.12 0.12 0.50 -0.51 4.44 4.43 1pm7B1 PRO 93 HB2 -0.14 0.05 0.08 -0.04 2.28 2.24 1pm7B1 PRO 93 HB3 -0.12 0.03 0.14 -0.04 2.02 2.03 1pm7B1 PRO 93 HG2 -0.31 0.05 0.06 -0.04 2.03 1.79 1pm7B1 PRO 93 HG3 -0.19 0.05 0.09 -0.04 2.03 1.94 1pm7B1 PRO 93 HD2 -1.12 0.07 0.23 -0.04 3.68 2.81 1pm7B1 PRO 93 HD3 -0.55 0.19 0.24 -0.04 3.65 3.49 1pm7B1 THR 94 H -0.30 0.04 -0.36 -0.55 8.28 7.12 1pm7B1 THR 94 HA -0.11 0.27 0.82 -0.75 4.39 4.62 1pm7B1 THR 94 HB -0.14 -0.05 0.21 -0.04 4.32 4.30 1pm7B1 THR 94 HG23 -0.15 0.05 -0.02 -0.04 1.22 1.06 1pm7B1 PHE 95 H 0.06 0.41 -0.31 -0.55 8.34 7.95 1pm7B1 PHE 95 HA -0.04 0.06 0.36 -0.75 4.62 4.25 1pm7B1 PHE 95 HB2 -0.07 0.01 0.08 -0.04 3.15 3.13 1pm7B1 PHE 95 HB3 -0.03 0.04 0.10 -0.04 3.06 3.13 1pm7B1 PHE 95 HD2 0.06 0.00 -0.26 -0.04 7.28 7.04 1pm7B1 PHE 95 HE2 0.10 0.04 -0.18 -0.04 7.38 7.30 1pm7B1 PHE 95 HZ -0.15 -0.02 -0.06 -0.04 7.32 7.05 1pm7B1 GLY 96 H -0.36 0.62 0.33 -0.55 8.43 8.48 1pm7B1 GLY 96 HA2 -0.60 -0.09 0.28 -0.51 4.01 3.09 1pm7B1 GLY 96 HA3 -0.36 0.11 0.59 -0.51 4.01 3.84 1pm7B1 ARG 97 H -0.14 0.45 -0.07 -0.55 8.46 8.14 1pm7B1 ARG 97 HA -0.09 0.16 0.64 -0.75 4.34 4.29 1pm7B1 ARG 97 HB2 -0.13 0.01 0.06 -0.04 1.90 1.80 1pm7B1 ARG 97 HB3 -0.20 -0.01 0.03 -0.04 1.80 1.58 1pm7B1 ARG 97 HG2 -0.11 0.07 -0.32 -0.04 1.67 1.27 1pm7B1 ARG 97 HG3 -0.13 -0.02 0.00 -0.04 1.67 1.48 1pm7B1 ARG 97 HD2 -0.13 -0.03 -0.03 -0.04 3.22 2.99 1pm7B1 ARG 97 HD3 -0.12 0.04 -0.12 -0.04 3.22 2.98 1pm7B1 TRP 98 H -0.38 0.26 0.24 -0.55 7.97 7.54 1pm7B1 TRP 98 HA -0.14 0.23 1.03 -0.75 4.62 4.99 1pm7B1 TRP 98 HB2 -0.18 0.06 0.09 -0.04 3.23 3.16 1pm7B1 TRP 98 HB3 -0.19 -0.04 -0.11 -0.04 3.23 2.85 1pm7B1 TRP 98 HD1 -0.18 0.12 -0.01 -0.04 7.22 7.12 1pm7B1 TRP 98 HE1 -0.13 0.21 -0.02 -0.04 10.20 10.22 1pm7B1 TRP 98 HE3 -0.21 0.06 -0.42 -0.04 7.59 6.98 1pm7B1 TRP 98 HZ2 -0.11 0.10 0.06 -0.04 7.44 7.45 1pm7B1 TRP 98 HZ3 -0.05 -0.02 -0.15 -0.04 7.13 6.87 1pm7B1 TRP 98 HH2 -0.02 0.07 0.00 -0.04 7.19 7.20 1pm7B1 ASP 99 H 0.12 0.50 0.37 -0.55 8.40 8.84 1pm7B1 ASP 99 HA -0.38 0.15 0.63 -0.75 4.63 4.27 1pm7B1 ASP 99 HB2 -0.18 -0.07 -0.10 -0.04 2.71 2.31 1pm7B1 ASP 99 HB3 -0.10 0.01 0.01 -0.04 2.70 2.58 1pm7B1 SER 100 H -0.09 0.19 0.23 -0.55 8.46 8.24 1pm7B1 SER 100 HA -0.16 0.31 1.16 -0.75 4.49 5.04 1pm7B1 SER 100 HB2 -1.21 0.06 0.03 -0.04 3.95 2.80 1pm7B1 SER 100 HB3 -0.07 -0.03 -0.08 -0.04 3.93 3.71 1pm7B1 VAL 101 H -0.19 0.59 0.34 -0.55 8.24 8.43 1pm7B1 VAL 101 HA -0.09 0.11 0.42 -0.75 4.13 3.82 1pm7B1 VAL 101 HB -0.04 0.05 0.16 -0.04 2.12 2.25 1pm7B1 VAL 101 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.69 1pm7B1 VAL 101 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.61 1pm7B1 LEU 102 H -0.03 0.18 0.12 -0.55 8.37 8.09 1pm7B1 LEU 102 HA 0.03 0.20 0.86 -0.75 4.35 4.68 1pm7B1 LEU 102 HB2 0.07 0.02 0.06 -0.04 1.64 1.74 1pm7B1 LEU 102 HB3 0.02 -0.01 0.20 -0.04 1.64 1.80 1pm7B1 LEU 102 HG 0.03 -0.08 -0.21 -0.04 1.64 1.34 1pm7B1 LEU 102 HD13 0.11 0.05 -0.10 -0.04 0.93 0.95 1pm7B1 LEU 102 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 1pm7B1 LEU 103 H 0.02 0.59 0.35 -0.55 8.37 8.79 1pm7B1 LEU 103 HA -0.02 0.13 0.96 -0.75 4.35 4.67 1pm7B1 LEU 103 HB2 -0.04 -0.08 0.15 -0.04 1.64 1.62 1pm7B1 LEU 103 HB3 -0.04 -0.08 0.10 -0.04 1.64 1.58 1pm7B1 LEU 103 HG 0.00 0.05 -0.07 -0.04 1.64 1.59 1pm7B1 LEU 103 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.67 1pm7B1 LEU 103 HD23 0.01 0.05 -0.25 -0.04 0.89 0.66 1pm7B1 ASP 104 H -0.03 0.16 0.30 -0.55 8.40 8.28 1pm7B1 ASP 104 HA -0.02 0.28 0.73 -0.75 4.63 4.87 1pm7B1 ASP 104 HB2 -0.01 0.02 0.20 -0.04 2.71 2.88 1pm7B1 ASP 104 HB3 0.01 0.06 -0.02 -0.04 2.70 2.70 1pm7B1 ASP 105 H -0.02 0.37 0.11 -0.55 8.40 8.31 1pm7B1 ASP 105 HA -0.04 0.29 0.82 -0.75 4.63 4.95 1pm7B1 ASP 105 HB2 -0.01 0.08 0.12 -0.04 2.71 2.87 1pm7B1 ASP 105 HB3 -0.02 -0.03 -0.31 -0.04 2.70 2.29 1pm7B1 GLN 106 H -0.03 -0.12 -0.36 -0.55 8.47 7.41 1pm7B1 GLN 106 HA -0.03 0.27 0.92 -0.75 4.36 4.76 1pm7B1 GLN 106 HB2 -0.02 -0.11 0.10 -0.04 2.15 2.08 1pm7B1 GLN 106 HB3 -0.02 0.07 -0.01 -0.04 2.02 2.02 1pm7B1 GLN 106 HG2 -0.01 -0.10 -0.17 -0.04 2.40 2.08 1pm7B1 GLN 106 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 1pm7B1 GLN 106 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1pm7B1 GLN 106 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1pm7B1 ASP 107 H -0.04 -0.03 0.09 -0.55 8.40 7.87 1pm7B1 ASP 107 HA -0.08 0.24 0.80 -0.75 4.63 4.83 1pm7B1 ASP 107 HB2 -0.04 -0.08 0.11 -0.04 2.71 2.66 1pm7B1 ASP 107 HB3 -0.06 0.08 0.08 -0.04 2.70 2.77 1pm7B1 ARG 108 H -0.08 -0.04 0.03 -0.55 8.46 7.82 1pm7B1 ARG 108 HA -0.10 0.27 0.48 -0.75 4.34 4.24 1pm7B1 ARG 108 HB2 -0.43 0.15 -0.20 -0.04 1.90 1.39 1pm7B1 ARG 108 HB3 -0.36 -0.03 0.09 -0.04 1.80 1.47 1pm7B1 ARG 108 HG2 -0.10 -0.01 -0.15 -0.04 1.67 1.36 1pm7B1 ARG 108 HG3 -0.17 0.06 -0.67 -0.04 1.67 0.85 1pm7B1 ARG 108 HD2 -0.35 -0.02 -0.18 -0.04 3.22 2.63 1pm7B1 ARG 108 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.08 1pm7B1 ARG 109 H -0.06 -0.16 0.01 -0.55 8.46 7.70 1pm7B1 ARG 109 HA -0.02 0.27 0.70 -0.75 4.34 4.54 1pm7B1 ARG 109 HB2 -0.02 -0.07 0.07 -0.04 1.90 1.84 1pm7B1 ARG 109 HB3 -0.01 0.04 0.18 -0.04 1.80 1.97 1pm7B1 ARG 109 HG2 -0.03 0.09 0.05 -0.04 1.67 1.74 1pm7B1 ARG 109 HG3 -0.04 -0.15 0.00 -0.04 1.67 1.44 1pm7B1 ARG 109 HD2 -0.02 0.08 0.08 -0.04 3.22 3.32 1pm7B1 ARG 109 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1pm7B1 THR 110 H 0.03 0.66 0.46 -0.55 8.28 8.88 1pm7B1 THR 110 HA 0.07 0.25 0.81 -0.75 4.39 4.77 1pm7B1 THR 110 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 1pm7B1 THR 110 HG23 -0.43 -0.02 -0.30 -0.04 1.22 0.42 1pm7B1 ILE 111 H 0.05 0.51 0.31 -0.55 8.25 8.57 1pm7B1 ILE 111 HA 0.06 0.40 1.16 -0.75 4.18 5.05 1pm7B1 ILE 111 HB 0.04 -0.05 -0.02 -0.04 1.89 1.82 1pm7B1 ILE 111 HG12 0.06 -0.00 -0.38 -0.04 1.49 1.13 1pm7B1 ILE 111 HG13 0.07 0.09 -0.07 -0.04 1.21 1.27 1pm7B1 ILE 111 HG23 0.08 0.01 0.02 -0.04 0.93 0.99 1pm7B1 ILE 111 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.66 1pm7B1 TYR 112 H 0.24 0.57 0.33 -0.55 8.29 8.87 1pm7B1 TYR 112 HA 0.22 0.29 1.11 -0.75 4.56 5.43 1pm7B1 TYR 112 HB2 0.44 -0.02 0.05 -0.04 3.06 3.49 1pm7B1 TYR 112 HB3 0.32 -0.06 0.13 -0.04 2.98 3.33 1pm7B1 TYR 112 HD2 0.61 -0.02 -0.18 -0.04 7.15 7.51 1pm7B1 TYR 112 HE2 0.31 0.00 -0.19 -0.04 6.85 6.94 1pm7B1 VAL 113 H -0.32 0.72 0.28 -0.55 8.24 8.37 1pm7B1 VAL 113 HA -0.06 0.11 0.94 -0.75 4.13 4.37 1pm7B1 VAL 113 HB -0.14 -0.06 0.23 -0.04 2.12 2.11 1pm7B1 VAL 113 HG13 0.04 0.04 -0.16 -0.04 0.97 0.85 1pm7B1 VAL 113 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.63 1pm7B1 SER 114 H -0.02 0.55 0.24 -0.55 8.46 8.68 1pm7B1 SER 114 HA -0.09 -0.02 0.43 -0.75 4.49 4.06 1pm7B1 SER 114 HB2 0.32 -0.12 0.17 -0.04 3.95 4.28 1pm7B1 SER 114 HB3 0.41 -0.02 0.09 -0.04 3.93 4.37 1pm7B1 GLU 115 H 0.23 0.11 0.13 -0.55 8.60 8.52 1pm7B1 GLU 115 HA 0.14 -0.05 0.14 -0.75 4.29 3.77 1pm7B1 GLU 115 HB2 0.23 0.01 0.10 -0.04 2.09 2.38 1pm7B1 GLU 115 HB3 0.10 0.05 0.00 -0.04 1.99 2.11 1pm7B1 GLU 115 HG2 0.28 0.22 0.01 -0.04 2.34 2.80 1pm7B1 GLU 115 HG3 0.18 -0.10 -0.03 -0.04 2.34 2.35 1pm7B1 GLY 116 H 0.14 0.09 0.20 -0.55 8.43 8.30 1pm7B1 GLY 116 HA2 0.16 0.08 0.34 -0.51 4.01 4.08 1pm7B1 GLY 116 HA3 0.12 -0.02 0.15 -0.51 4.01 3.75 1pm7B1 LEU 117 H 0.13 0.29 -0.19 -0.55 8.37 8.06 1pm7B1 LEU 117 HA 0.08 0.03 0.94 -0.75 4.35 4.66 1pm7B1 LEU 117 HB2 0.10 0.09 -0.04 -0.04 1.64 1.74 1pm7B1 LEU 117 HB3 0.09 0.00 0.10 -0.04 1.64 1.79 1pm7B1 LEU 117 HG 0.13 0.10 -0.30 -0.04 1.64 1.54 1pm7B1 LEU 117 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 1pm7B1 LEU 117 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.85 1pm7B1 ALA 118 H 0.07 0.45 0.31 -0.55 8.40 8.68 1pm7B1 ALA 118 HA 0.25 0.49 0.94 -0.75 4.34 5.27 1pm7B1 ALA 118 HB3 0.10 -0.05 -0.10 -0.04 1.41 1.32 1pm7B1 HIS 119 H 0.26 0.33 0.35 -0.55 8.41 8.81 1pm7B1 HIS 119 HA 0.10 0.36 1.08 -0.75 4.63 5.42 1pm7B1 HIS 119 HB2 0.08 0.04 -0.15 -0.04 3.26 3.19 1pm7B1 HIS 119 HB3 0.10 0.03 0.07 -0.04 3.20 3.37 1pm7B1 HIS 119 HD2 0.08 0.04 -0.05 -0.04 6.97 7.00 1pm7B1 HIS 119 HE1 0.00 -0.05 -0.19 -0.04 7.75 7.47 1pm7B1 GLY 120 H -0.24 0.65 0.46 -0.55 8.43 8.75 1pm7B1 GLY 120 HA2 -0.28 0.15 0.72 -0.51 4.01 4.09 1pm7B1 GLY 120 HA3 0.02 -0.04 0.47 -0.51 4.01 3.95 1pm7B1 PHE 121 H -0.33 0.55 0.39 -0.55 8.34 8.40 1pm7B1 PHE 121 HA 0.32 0.29 0.78 -0.75 4.62 5.26 1pm7B1 PHE 121 HB2 0.13 -0.01 -0.17 -0.04 3.15 3.06 1pm7B1 PHE 121 HB3 0.05 0.02 -0.20 -0.04 3.06 2.89 1pm7B1 PHE 121 HD2 0.05 0.01 -0.41 -0.04 7.28 6.89 1pm7B1 PHE 121 HE2 0.11 0.00 -0.15 -0.04 7.38 7.30 1pm7B1 PHE 121 HZ 0.09 -0.02 -0.13 -0.04 7.32 7.22 1pm7B1 LEU 122 H 0.53 0.60 0.28 -0.55 8.37 9.23 1pm7B1 LEU 122 HA -0.04 0.26 0.90 -0.75 4.35 4.72 1pm7B1 LEU 122 HB2 -0.10 -0.00 -0.02 -0.04 1.64 1.48 1pm7B1 LEU 122 HB3 0.42 -0.04 0.19 -0.04 1.64 2.16 1pm7B1 LEU 122 HG 0.09 0.05 -0.33 -0.04 1.64 1.40 1pm7B1 LEU 122 HD13 -0.12 -0.02 -0.22 -0.04 0.93 0.53 1pm7B1 LEU 122 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.79 1pm7B1 ALA 123 H 0.15 0.54 0.25 -0.55 8.40 8.79 1pm7B1 ALA 123 HA 0.17 0.13 0.84 -0.75 4.34 4.74 1pm7B1 ALA 123 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 1pm7B1 LEU 124 H 0.09 0.72 0.41 -0.55 8.37 9.04 1pm7B1 LEU 124 HA 0.05 0.12 0.81 -0.75 4.35 4.58 1pm7B1 LEU 124 HB2 0.06 -0.02 -0.03 -0.04 1.64 1.62 1pm7B1 LEU 124 HB3 0.05 0.00 0.09 -0.04 1.64 1.74 1pm7B1 LEU 124 HG 0.15 0.03 -0.21 -0.04 1.64 1.57 1pm7B1 LEU 124 HD13 0.13 -0.01 -0.21 -0.04 0.93 0.80 1pm7B1 LEU 124 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 1pm7B1 GLN 125 H 0.05 0.28 0.06 -0.55 8.47 8.31 1pm7B1 GLN 125 HA 0.02 0.12 0.79 -0.75 4.36 4.54 1pm7B1 GLN 125 HB2 0.03 -0.23 -0.01 -0.04 2.15 1.90 1pm7B1 GLN 125 HB3 0.02 0.24 -0.06 -0.04 2.02 2.17 1pm7B1 GLN 125 HG2 0.02 0.01 0.08 -0.04 2.40 2.46 1pm7B1 GLN 125 HG3 0.02 0.14 -0.12 -0.04 2.39 2.39 1pm7B1 GLN 125 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1pm7B1 GLN 125 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 1pm7B1 ASP 126 H 0.01 0.14 0.15 -0.55 8.40 8.15 1pm7B1 ASP 126 HA 0.02 -0.04 0.68 -0.75 4.63 4.53 1pm7B1 ASP 126 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1pm7B1 ASP 126 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 1pm7B1 ASN 127 H 0.02 0.08 0.07 -0.55 8.53 8.15 1pm7B1 ASN 127 HA 0.01 -0.00 0.22 -0.75 4.76 4.23 1pm7B1 ASN 127 HB2 0.01 -0.06 -0.12 -0.04 2.88 2.67 1pm7B1 ASN 127 HB3 0.01 0.11 0.01 -0.04 2.79 2.88 1pm7B1 ASN 127 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1pm7B1 ASN 127 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1pm7B1 SER 128 H 0.03 0.50 -0.06 -0.55 8.46 8.38 1pm7B1 SER 128 HA 0.00 0.38 0.77 -0.75 4.49 4.88 1pm7B1 SER 128 HB2 0.06 0.02 0.22 -0.04 3.95 4.20 1pm7B1 SER 128 HB3 0.01 -0.01 -0.06 -0.04 3.93 3.83 1pm7B1 THR 129 H -0.02 0.40 0.19 -0.55 8.28 8.31 1pm7B1 THR 129 HA 0.00 0.36 1.02 -0.75 4.39 5.02 1pm7B1 THR 129 HB -0.03 -0.15 0.11 -0.04 4.32 4.20 1pm7B1 THR 129 HG23 -0.02 0.01 -0.19 -0.04 1.22 0.98 1pm7B1 VAL 130 H -0.00 0.58 0.34 -0.55 8.24 8.61 1pm7B1 VAL 130 HA -0.10 0.26 1.04 -0.75 4.13 4.57 1pm7B1 VAL 130 HB -0.09 -0.06 0.04 -0.04 2.12 1.96 1pm7B1 VAL 130 HG13 -0.02 0.00 -0.27 -0.04 0.97 0.65 1pm7B1 VAL 130 HG23 -0.69 -0.01 -0.30 -0.04 0.95 -0.09 1pm7B1 MET 131 H -0.03 0.81 0.42 -0.55 8.47 9.12 1pm7B1 MET 131 HA 0.06 0.32 1.14 -0.75 4.52 5.28 1pm7B1 MET 131 HB2 -0.05 -0.04 -0.02 -0.04 2.15 2.00 1pm7B1 MET 131 HB3 -0.23 -0.01 0.10 -0.04 2.03 1.85 1pm7B1 MET 131 HG2 0.17 -0.05 -0.16 -0.04 2.63 2.55 1pm7B1 MET 131 HG3 0.19 0.08 -0.00 -0.04 2.56 2.78 1pm7B1 MET 131 HE3 0.02 0.05 -0.12 -0.04 2.10 2.00 1pm7B1 TYR 132 H 0.04 0.61 0.29 -0.55 8.29 8.68 1pm7B1 TYR 132 HA 0.53 0.25 0.67 -0.75 4.56 5.26 1pm7B1 TYR 132 HB2 0.22 0.06 -0.10 -0.04 3.06 3.19 1pm7B1 TYR 132 HB3 0.21 -0.01 -0.20 -0.04 2.98 2.94 1pm7B1 TYR 132 HD2 0.16 0.07 -0.37 -0.04 7.15 6.97 1pm7B1 TYR 132 HE2 0.17 0.00 -0.19 -0.04 6.85 6.79 1pm7B1 LEU 133 H 0.41 0.49 0.32 -0.55 8.37 9.04 1pm7B1 LEU 133 HA 0.12 0.13 0.90 -0.75 4.35 4.74 1pm7B1 LEU 133 HB2 0.05 -0.08 0.03 -0.04 1.64 1.60 1pm7B1 LEU 133 HB3 -0.06 0.01 0.03 -0.04 1.64 1.58 1pm7B1 LEU 133 HG -0.27 0.09 0.08 -0.04 1.64 1.50 1pm7B1 LEU 133 HD13 -0.63 -0.01 -0.07 -0.04 0.93 0.18 1pm7B1 LEU 133 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1pm7B1 CYS 134 H 0.09 0.54 0.40 -0.55 8.50 8.98 1pm7B1 CYS 134 HA 0.20 0.42 1.06 -0.75 4.58 5.52 1pm7B1 CYS 134 HB2 0.12 -0.07 0.06 -0.04 2.97 3.04 1pm7B1 CYS 134 HB3 0.16 0.05 0.00 -0.04 2.97 3.14 1pm7B1 SER 135 H 0.16 0.50 0.25 -0.55 8.46 8.82 1pm7B1 SER 135 HA 0.07 0.37 0.77 -0.75 4.49 4.94 1pm7B1 SER 135 HB2 0.14 0.07 0.18 -0.04 3.95 4.30 1pm7B1 SER 135 HB3 0.17 -0.06 0.10 -0.04 3.93 4.09 1pm7B1 ALA 136 H 0.11 0.13 -0.07 -0.55 8.40 8.02 1pm7B1 ALA 136 HA 0.06 0.14 0.72 -0.75 4.34 4.51 1pm7B1 ALA 136 HB3 0.07 0.03 0.01 -0.04 1.41 1.48 1pm7B1 GLU 137 H 0.05 0.13 0.05 -0.55 8.60 8.28 1pm7B1 GLU 137 HA 0.08 0.01 0.36 -0.75 4.29 3.99 1pm7B1 GLU 137 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1pm7B1 GLU 137 HB3 0.04 0.04 0.01 -0.04 1.99 2.05 1pm7B1 GLU 137 HG2 0.04 0.09 0.04 -0.04 2.34 2.47 1pm7B1 GLU 137 HG3 0.03 -0.03 0.02 -0.04 2.34 2.33 1pm7B1 TYR 138 H 0.18 0.05 0.09 -0.55 8.29 8.07 1pm7B1 TYR 138 HA 0.03 0.05 0.32 -0.75 4.56 4.21 1pm7B1 TYR 138 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 1pm7B1 TYR 138 HB3 0.01 -0.02 0.12 -0.04 2.98 3.04 1pm7B1 TYR 138 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 1pm7B1 TYR 138 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 1pm7B1 ASN 139 H -0.21 0.17 0.05 -0.55 8.53 7.99 1pm7B1 ASN 139 HA -0.42 0.20 0.79 -0.75 4.76 4.57 1pm7B1 ASN 139 HB2 -0.12 0.17 -0.15 -0.04 2.88 2.74 1pm7B1 ASN 139 HB3 -0.12 0.02 0.09 -0.04 2.79 2.73 1pm7B1 ASN 139 HD21 -0.07 -0.01 -0.04 -0.04 7.03 6.87 1pm7B1 ASN 139 HD22 -0.07 0.07 -0.03 -0.04 7.74 7.67 1pm7B1 PRO 140 HA -0.17 0.07 0.25 -0.51 4.44 4.08 1pm7B1 PRO 140 HB2 -0.06 0.08 -0.02 -0.04 2.28 2.23 1pm7B1 PRO 140 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1pm7B1 PRO 140 HG2 -0.14 0.03 0.08 -0.04 2.03 1.96 1pm7B1 PRO 140 HG3 -0.11 0.06 0.05 -0.04 2.03 2.00 1pm7B1 PRO 140 HD2 -0.33 0.15 0.17 -0.04 3.68 3.63 1pm7B1 PRO 140 HD3 -0.86 0.17 0.01 -0.04 3.65 2.93 1pm7B1 GLN 141 H -0.17 0.08 -0.26 -0.55 8.47 7.57 1pm7B1 GLN 141 HA -0.09 0.11 0.40 -0.75 4.36 4.02 1pm7B1 GLN 141 HB2 -0.07 -0.04 0.07 -0.04 2.15 2.07 1pm7B1 GLN 141 HB3 -0.09 -0.01 -0.01 -0.04 2.02 1.87 1pm7B1 GLN 141 HG2 -0.04 0.05 -0.12 -0.04 2.40 2.24 1pm7B1 GLN 141 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 1pm7B1 GLN 141 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.89 1pm7B1 GLN 141 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1pm7B1 ARG 142 H -0.18 0.29 -0.23 -0.55 8.46 7.79 1pm7B1 ARG 142 HA -0.18 0.21 0.91 -0.75 4.34 4.52 1pm7B1 ARG 142 HB2 -0.09 0.01 0.05 -0.04 1.90 1.83 1pm7B1 ARG 142 HB3 -0.05 -0.00 0.18 -0.04 1.80 1.89 1pm7B1 ARG 142 HG2 -0.05 0.10 -0.26 -0.04 1.67 1.42 1pm7B1 ARG 142 HG3 -0.07 -0.11 -0.17 -0.04 1.67 1.28 1pm7B1 ARG 142 HD2 -0.02 -0.05 -0.06 -0.04 3.22 3.05 1pm7B1 ARG 142 HD3 -0.03 0.06 -0.02 -0.04 3.22 3.19 1pm7B1 GLU 143 H -0.25 0.22 -0.10 -0.55 8.60 7.93 1pm7B1 GLU 143 HA -0.20 0.25 1.09 -0.75 4.29 4.68 1pm7B1 GLU 143 HB2 -0.03 0.02 0.03 -0.04 2.09 2.08 1pm7B1 GLU 143 HB3 0.07 -0.04 -0.04 -0.04 1.99 1.95 1pm7B1 GLU 143 HG2 0.05 0.17 -0.04 -0.04 2.34 2.48 1pm7B1 GLU 143 HG3 0.06 -0.06 -0.08 -0.04 2.34 2.21 1pm7B1 HIS 144 H -0.27 0.57 0.40 -0.55 8.41 8.56 1pm7B1 HIS 144 HA -0.13 0.18 0.86 -0.75 4.63 4.78 1pm7B1 HIS 144 HB2 -1.45 -0.02 -0.08 -0.04 3.26 1.67 1pm7B1 HIS 144 HB3 -0.26 -0.03 0.07 -0.04 3.20 2.93 1pm7B1 HIS 144 HD2 -0.40 -0.02 -0.16 -0.04 6.97 6.35 1pm7B1 HIS 144 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 1pm7B1 THR 145 H 0.05 0.25 0.19 -0.55 8.28 8.22 1pm7B1 THR 145 HA -0.08 0.32 1.07 -0.75 4.39 4.95 1pm7B1 THR 145 HB -0.03 -0.01 -0.02 -0.04 4.32 4.21 1pm7B1 THR 145 HG23 -0.28 -0.00 -0.17 -0.04 1.22 0.72 1pm7B1 ILE 146 H 0.05 0.69 0.27 -0.55 8.25 8.71 1pm7B1 ILE 146 HA 0.12 0.26 0.60 -0.75 4.18 4.41 1pm7B1 ILE 146 HB 0.14 -0.03 0.00 -0.04 1.89 1.96 1pm7B1 ILE 146 HG12 0.29 -0.04 -0.11 -0.04 1.49 1.58 1pm7B1 ILE 146 HG13 0.41 0.04 -0.52 -0.04 1.21 1.11 1pm7B1 ILE 146 HG23 0.11 -0.00 -0.15 -0.04 0.93 0.85 1pm7B1 ILE 146 HD13 0.15 -0.01 -0.18 -0.04 0.88 0.80 1pm7B1 CYS 147 H 0.05 0.63 0.03 -0.55 8.50 8.66 1pm7B1 CYS 147 HA -0.02 0.13 0.47 -0.75 4.58 4.41 1pm7B1 CYS 147 HB2 0.01 0.36 -0.06 -0.04 2.97 3.23 1pm7B1 CYS 147 HB3 0.03 -0.14 0.01 -0.04 2.97 2.82 1pm7B1 ALA 148 H -0.05 0.26 0.21 -0.55 8.40 8.27 1pm7B1 ALA 148 HA 0.11 0.06 0.15 -0.75 4.34 3.91 1pm7B1 ALA 148 HB3 -0.17 0.04 -0.12 -0.04 1.41 1.12 1pm7B1 THR 149 H -0.00 0.06 -0.34 -0.55 8.28 7.45 1pm7B1 THR 149 HA 0.14 0.25 0.70 -0.75 4.39 4.71 1pm7B1 THR 149 HB 0.02 0.05 0.10 -0.04 4.32 4.44 1pm7B1 THR 149 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.93 1pm7B1 ASP 150 H 0.02 0.39 -0.41 -0.55 8.40 7.85 1pm7B1 ASP 150 HA 0.02 0.07 0.35 -0.75 4.63 4.31 1pm7B1 ASP 150 HB2 0.03 0.17 0.15 -0.04 2.71 3.02 1pm7B1 ASP 150 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 1pm7B1 PRO 151 HA -0.00 0.21 0.50 -0.51 4.44 4.64 1pm7B1 PRO 151 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1pm7B1 PRO 151 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 1pm7B1 PRO 151 HG2 0.02 -0.01 0.06 -0.04 2.03 2.07 1pm7B1 PRO 151 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1pm7B1 PRO 151 HD2 0.03 -0.08 0.25 -0.04 3.68 3.84 1pm7B1 PRO 151 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 1pm7B1 THR 152 H 0.02 -0.06 -0.19 -0.55 8.28 7.51 1pm7B1 THR 152 HA 0.01 0.20 0.57 -0.75 4.39 4.42 1pm7B1 THR 152 HB 0.10 -0.13 0.04 -0.04 4.32 4.29 1pm7B1 THR 152 HG23 0.09 0.04 -0.05 -0.04 1.22 1.25 1pm7B1 LEU 153 H -0.09 -0.09 -0.20 -0.55 8.37 7.43 1pm7B1 LEU 153 HA -0.16 0.26 0.54 -0.75 4.35 4.24 1pm7B1 LEU 153 HB2 -0.18 0.01 -0.04 -0.04 1.64 1.38 1pm7B1 LEU 153 HB3 -0.24 0.04 -0.10 -0.04 1.64 1.30 1pm7B1 LEU 153 HG -0.35 -0.20 -0.03 -0.04 1.64 1.01 1pm7B1 LEU 153 HD13 -0.28 0.01 -0.12 -0.04 0.93 0.50 1pm7B1 LEU 153 HD23 -0.96 0.03 -0.14 -0.04 0.89 -0.22 1pm7B1 ALA 154 H -0.07 0.35 -0.21 -0.55 8.40 7.92 1pm7B1 ALA 154 HA -0.06 0.06 0.22 -0.75 4.34 3.81 1pm7B1 ALA 154 HB3 0.01 0.06 -0.12 -0.04 1.41 1.32 1pm7B1 VAL 155 H -0.34 0.02 -0.29 -0.55 8.24 7.08 1pm7B1 VAL 155 HA -1.80 0.07 0.42 -0.75 4.13 2.07 1pm7B1 VAL 155 HB -0.70 0.08 0.01 -0.04 2.12 1.47 1pm7B1 VAL 155 HG13 -2.29 -0.03 -0.33 -0.04 0.97 -1.72 1pm7B1 VAL 155 HG23 -0.86 -0.02 -0.15 -0.04 0.95 -0.12 1pm7B1 ASP 156 H -1.15 0.14 0.03 -0.55 8.40 6.87 1pm7B1 ASP 156 HA -0.15 0.14 0.54 -0.75 4.63 4.41 1pm7B1 ASP 156 HB2 0.27 0.07 0.09 -0.04 2.71 3.10 1pm7B1 ASP 156 HB3 0.22 -0.06 0.17 -0.04 2.70 2.99 1pm7B1 TRP 157 H -0.18 0.34 -0.28 -0.55 7.97 7.31 1pm7B1 TRP 157 HA -0.35 0.05 0.49 -0.75 4.62 4.05 1pm7B1 TRP 157 HB2 -0.16 -0.03 -0.03 -0.04 3.23 2.98 1pm7B1 TRP 157 HB3 -0.16 0.13 -0.07 -0.04 3.23 3.09 1pm7B1 TRP 157 HD1 -0.17 0.06 -0.10 -0.04 7.22 6.96 1pm7B1 TRP 157 HE1 -0.19 0.46 -0.05 -0.04 10.20 10.38 1pm7B1 TRP 157 HE3 0.01 0.07 -0.05 -0.04 7.59 7.58 1pm7B1 TRP 157 HZ2 -0.13 -0.03 -0.17 -0.04 7.44 7.07 1pm7B1 TRP 157 HZ3 0.23 0.10 -0.08 -0.04 7.13 7.33 1pm7B1 TRP 157 HH2 -0.05 -0.06 -0.34 -0.04 7.19 6.70 1pm7B1 PRO 158 HA -0.09 0.09 0.57 -0.51 4.44 4.49 1pm7B1 PRO 158 HB2 -0.10 0.04 -0.05 -0.04 2.28 2.13 1pm7B1 PRO 158 HB3 -0.20 0.03 0.07 -0.04 2.02 1.87 1pm7B1 PRO 158 HG2 -0.16 -0.01 -0.03 -0.04 2.03 1.78 1pm7B1 PRO 158 HG3 -0.67 0.01 0.03 -0.04 2.03 1.35 1pm7B1 PRO 158 HD2 -0.14 0.03 0.18 -0.04 3.68 3.71 1pm7B1 PRO 158 HD3 -1.37 0.24 0.19 -0.04 3.65 2.67 1pm7B1 LEU 159 H -0.03 0.20 0.14 -0.55 8.37 8.13 1pm7B1 LEU 159 HA -0.02 0.21 0.74 -0.75 4.35 4.52 1pm7B1 LEU 159 HB2 -0.02 -0.16 -0.22 -0.04 1.64 1.20 1pm7B1 LEU 159 HB3 -0.03 0.27 -0.10 -0.04 1.64 1.74 1pm7B1 LEU 159 HG -0.01 0.11 -0.41 -0.04 1.64 1.30 1pm7B1 LEU 159 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1pm7B1 LEU 159 HD23 -0.02 0.00 -0.25 -0.04 0.89 0.58 1pm7B1 VAL 160 H -0.02 0.27 0.06 -0.55 8.24 8.00 1pm7B1 VAL 160 HA -0.00 0.13 0.27 -0.75 4.13 3.78 1pm7B1 VAL 160 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1pm7B1 VAL 160 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1pm7B1 VAL 160 HG23 0.00 0.00 -0.00 -0.04 0.95 0.91 1pm7B1 ASP 161 H -0.01 0.15 0.05 -0.55 8.40 8.03 1pm7B1 ASP 161 HA -0.01 0.22 0.63 -0.75 4.63 4.72 1pm7B1 ASP 161 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1pm7B1 ASP 161 HB3 -0.01 0.05 0.16 -0.04 2.70 2.86 1pm7B1 GLY 162 H -0.01 0.51 -0.80 -0.55 8.43 7.58 1pm7B1 GLY 162 HA2 -0.01 0.05 0.08 -0.51 4.01 3.62 1pm7B1 GLY 162 HA3 -0.01 0.08 0.47 -0.51 4.01 4.03 1pm7B1 ALA 163 H -0.02 -0.10 -0.44 -0.55 8.40 7.29 1pm7B1 ALA 163 HA -0.02 0.16 0.59 -0.75 4.34 4.31 1pm7B1 ALA 163 HB3 -0.02 -0.00 -0.05 -0.04 1.41 1.29 1pm7B1 ALA 164 H -0.03 0.10 0.10 -0.55 8.40 8.02 1pm7B1 ALA 164 HA -0.05 0.10 0.41 -0.75 4.34 4.05 1pm7B1 ALA 164 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1pm7B1 PRO 165 HA -0.11 0.25 0.47 -0.51 4.44 4.55 1pm7B1 PRO 165 HB2 -0.23 -0.03 -0.14 -0.04 2.28 1.84 1pm7B1 PRO 165 HB3 -0.26 0.05 0.05 -0.04 2.02 1.82 1pm7B1 PRO 165 HG2 -0.17 -0.01 0.02 -0.04 2.03 1.83 1pm7B1 PRO 165 HG3 -0.25 0.06 0.01 -0.04 2.03 1.81 1pm7B1 PRO 165 HD2 -0.09 0.05 0.17 -0.04 3.68 3.78 1pm7B1 PRO 165 HD3 -0.10 0.16 0.17 -0.04 3.65 3.84 1pm7B1 SER 166 H -0.10 0.58 0.27 -0.55 8.46 8.67 1pm7B1 SER 166 HA -0.07 0.11 0.79 -0.75 4.49 4.57 1pm7B1 SER 166 HB2 -0.05 0.05 0.02 -0.04 3.95 3.93 1pm7B1 SER 166 HB3 -0.06 -0.08 0.05 -0.04 3.93 3.80 1pm7B1 LEU 167 H -0.08 0.22 0.17 -0.55 8.37 8.13 1pm7B1 LEU 167 HA -0.11 0.23 1.06 -0.75 4.35 4.78 1pm7B1 LEU 167 HB2 -0.09 0.02 0.02 -0.04 1.64 1.55 1pm7B1 LEU 167 HB3 -0.11 -0.07 0.18 -0.04 1.64 1.60 1pm7B1 LEU 167 HG -0.19 -0.02 -0.37 -0.04 1.64 1.01 1pm7B1 LEU 167 HD13 -0.14 0.02 -0.12 -0.04 0.93 0.65 1pm7B1 LEU 167 HD23 -0.22 0.03 -0.09 -0.04 0.89 0.57 1pm7B1 SER 168 H -0.06 0.15 0.20 -0.55 8.46 8.21 1pm7B1 SER 168 HA -0.03 0.16 0.69 -0.75 4.49 4.56 1pm7B1 SER 168 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.05 1pm7B1 SER 168 HB3 -0.02 0.11 0.17 -0.04 3.93 4.14 1pm7B1 ASP 169 H -0.01 0.17 0.17 -0.55 8.40 8.18 1pm7B1 ASP 169 HA -0.02 0.15 0.43 -0.75 4.63 4.44 1pm7B1 ASP 169 HB2 -0.00 -0.06 0.16 -0.04 2.71 2.77 1pm7B1 ASP 169 HB3 -0.00 0.07 -0.06 -0.04 2.70 2.67 1pm7B1 ARG 170 H 0.00 0.07 -0.07 -0.55 8.46 7.91 1pm7B1 ARG 170 HA 0.01 0.15 0.36 -0.75 4.34 4.11 1pm7B1 ARG 170 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 1pm7B1 ARG 170 HB3 0.04 -0.06 0.02 -0.04 1.80 1.75 1pm7B1 ARG 170 HG2 0.05 0.01 -0.30 -0.04 1.67 1.40 1pm7B1 ARG 170 HG3 0.03 0.05 -0.04 -0.04 1.67 1.67 1pm7B1 ARG 170 HD2 0.05 0.01 -0.04 -0.04 3.22 3.20 1pm7B1 ARG 170 HD3 0.09 -0.04 -0.07 -0.04 3.22 3.15 1pm7B1 ASP 171 H -0.00 -0.02 -0.30 -0.55 8.40 7.53 1pm7B1 ASP 171 HA -0.05 0.11 0.46 -0.75 4.63 4.39 1pm7B1 ASP 171 HB2 -0.05 -0.03 0.13 -0.04 2.71 2.72 1pm7B1 ASP 171 HB3 -0.08 0.13 0.06 -0.04 2.70 2.77 1pm7B1 ALA 172 H -0.03 0.38 -0.25 -0.55 8.40 7.95 1pm7B1 ALA 172 HA -0.05 0.01 0.41 -0.75 4.34 3.96 1pm7B1 ALA 172 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1pm7B1 ALA 173 H -0.01 0.25 -0.37 -0.55 8.40 7.72 1pm7B1 ALA 173 HA -0.01 0.15 0.74 -0.75 4.34 4.47 1pm7B1 ALA 173 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1pm7B1 ALA 174 H -0.02 0.24 -0.54 -0.55 8.40 7.53 1pm7B1 ALA 174 HA 0.01 0.08 0.30 -0.75 4.34 3.98 1pm7B1 ALA 174 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.20 1pm7B1 PRO 175 HA 0.03 0.08 0.53 -0.51 4.44 4.57 1pm7B1 PRO 175 HB2 0.05 0.04 -0.00 -0.04 2.28 2.32 1pm7B1 PRO 175 HB3 0.03 0.03 0.11 -0.04 2.02 2.16 1pm7B1 PRO 175 HG2 0.07 0.15 0.10 -0.04 2.03 2.31 1pm7B1 PRO 175 HG3 0.05 0.04 0.09 -0.04 2.03 2.16 1pm7B1 PRO 175 HD2 0.04 0.12 0.10 -0.04 3.68 3.90 1pm7B1 PRO 175 HD3 0.03 0.17 0.20 -0.04 3.65 4.02 1pm7B1 SER 176 H 0.04 0.12 0.20 -0.55 8.46 8.28 1pm7B1 SER 176 HA 0.08 0.13 0.63 -0.75 4.49 4.57 1pm7B1 SER 176 HB2 0.04 0.05 0.18 -0.04 3.95 4.17 1pm7B1 SER 176 HB3 0.07 -0.16 0.13 -0.04 3.93 3.93 1pm7B1 PHE 177 H 0.21 0.15 0.21 -0.55 8.34 8.36 1pm7B1 PHE 177 HA 0.02 0.18 0.41 -0.75 4.62 4.48 1pm7B1 PHE 177 HB2 -0.02 0.07 0.11 -0.04 3.15 3.26 1pm7B1 PHE 177 HB3 -0.02 -0.06 0.13 -0.04 3.06 3.06 1pm7B1 PHE 177 HD2 -0.06 -0.01 -0.07 -0.04 7.28 7.11 1pm7B1 PHE 177 HE2 -0.25 0.05 -0.08 -0.04 7.38 7.06 1pm7B1 PHE 177 HZ -0.87 0.03 -0.07 -0.04 7.32 6.38 1pm7B1 GLU 178 H 0.09 0.08 0.00 -0.55 8.60 8.23 1pm7B1 GLU 178 HA -0.16 0.15 0.67 -0.75 4.29 4.20 1pm7B1 GLU 178 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 1pm7B1 GLU 178 HB3 -0.01 0.08 0.09 -0.04 1.99 2.10 1pm7B1 GLU 178 HG2 0.10 -0.14 0.01 -0.04 2.34 2.27 1pm7B1 GLU 178 HG3 0.06 0.05 0.03 -0.04 2.34 2.43 1pm7B1 ASP 179 H 0.02 -0.07 -0.37 -0.55 8.40 7.42 1pm7B1 ASP 179 HA -0.00 0.11 0.58 -0.75 4.63 4.56 1pm7B1 ASP 179 HB2 0.03 0.00 0.16 -0.04 2.71 2.87 1pm7B1 ASP 179 HB3 0.02 0.09 -0.04 -0.04 2.70 2.73 1pm7B1 VAL 180 H -0.00 0.36 -0.11 -0.55 8.24 7.93 1pm7B1 VAL 180 HA 0.00 0.13 0.62 -0.75 4.13 4.13 1pm7B1 VAL 180 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 1pm7B1 VAL 180 HG13 0.16 -0.01 -0.18 -0.04 0.97 0.90 1pm7B1 VAL 180 HG23 0.11 0.08 -0.07 -0.04 0.95 1.03 1pm7B1 ARG 181 H -0.19 0.66 0.05 -0.55 8.46 8.43 1pm7B1 ARG 181 HA -0.14 0.01 0.38 -0.75 4.34 3.84 1pm7B1 ARG 181 HB2 -0.53 0.14 0.17 -0.04 1.90 1.63 1pm7B1 ARG 181 HB3 -0.18 -0.01 0.15 -0.04 1.80 1.72 1pm7B1 ARG 181 HG2 -0.10 0.01 -0.01 -0.04 1.67 1.53 1pm7B1 ARG 181 HG3 -0.13 -0.01 0.02 -0.04 1.67 1.51 1pm7B1 ARG 181 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1pm7B1 ARG 181 HD3 -0.10 -0.04 -0.03 -0.04 3.22 3.02 1pm7B1 ALA 182 H -0.07 0.37 -0.24 -0.55 8.40 7.91 1pm7B1 ALA 182 HA -0.04 0.05 0.39 -0.75 4.34 3.98 1pm7B1 ALA 182 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.44 1pm7B1 SER 183 H -0.03 0.15 -0.62 -0.55 8.46 7.41 1pm7B1 SER 183 HA -0.01 0.10 0.60 -0.75 4.49 4.42 1pm7B1 SER 183 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.98 1pm7B1 SER 183 HB3 -0.01 0.27 0.18 -0.04 3.93 4.33 1pm7B1 GLY 184 H -0.03 0.33 -0.30 -0.55 8.43 7.89 1pm7B1 GLY 184 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 1pm7B1 GLY 184 HA3 -0.01 0.07 0.10 -0.51 4.01 3.66 1pm7B1 LEU 185 H -0.01 0.22 -0.15 -0.55 8.37 7.88 1pm7B1 LEU 185 HA 0.02 0.14 0.46 -0.75 4.35 4.22 1pm7B1 LEU 185 HB2 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1pm7B1 LEU 185 HB3 -0.24 -0.04 0.03 -0.04 1.64 1.35 1pm7B1 LEU 185 HG -0.07 0.15 -0.19 -0.04 1.64 1.49 1pm7B1 LEU 185 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 1pm7B1 LEU 185 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1pm7B1 LEU 186 H 0.01 0.04 -0.23 -0.55 8.37 7.65 1pm7B1 LEU 186 HA -0.09 0.10 0.54 -0.75 4.35 4.15 1pm7B1 LEU 186 HB2 -0.02 -0.08 0.06 -0.04 1.64 1.56 1pm7B1 LEU 186 HB3 0.00 0.36 0.16 -0.04 1.64 2.12 1pm7B1 LEU 186 HG -0.07 -0.07 -0.22 -0.04 1.64 1.23 1pm7B1 LEU 186 HD13 -0.14 -0.00 0.01 -0.04 0.93 0.76 1pm7B1 LEU 186 HD23 -0.16 0.00 -0.12 -0.04 0.89 0.57 1pm7B1 PRO 187 HA 0.06 0.02 0.53 -0.51 4.44 4.54 1pm7B1 PRO 187 HB2 0.09 0.01 -0.08 -0.04 2.28 2.25 1pm7B1 PRO 187 HB3 0.08 -0.02 0.09 -0.04 2.02 2.13 1pm7B1 PRO 187 HG2 0.05 0.20 0.06 -0.04 2.03 2.30 1pm7B1 PRO 187 HG3 0.16 0.03 0.06 -0.04 2.03 2.23 1pm7B1 PRO 187 HD2 -0.11 0.20 0.11 -0.04 3.68 3.84 1pm7B1 PRO 187 HD3 -0.23 0.14 0.18 -0.04 3.65 3.69 1pm7B1 ARG 188 H 0.04 0.10 0.16 -0.55 8.46 8.21 1pm7B1 ARG 188 HA 0.05 0.30 0.86 -0.75 4.34 4.81 1pm7B1 ARG 188 HB2 0.03 -0.21 0.09 -0.04 1.90 1.77 1pm7B1 ARG 188 HB3 0.04 0.04 0.12 -0.04 1.80 1.96 1pm7B1 ARG 188 HG2 0.00 0.13 -0.06 -0.04 1.67 1.70 1pm7B1 ARG 188 HG3 0.02 0.00 0.06 -0.04 1.67 1.72 1pm7B1 ARG 188 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 1pm7B1 ARG 188 HD3 0.01 -0.08 0.02 -0.04 3.22 3.13 1pm7B1 TRP 189 H 0.24 0.76 -0.01 -0.55 7.97 8.42 1pm7B1 TRP 189 HA 0.03 0.09 0.41 -0.75 4.62 4.40 1pm7B1 TRP 189 HB2 -0.00 0.12 -0.03 -0.04 3.23 3.28 1pm7B1 TRP 189 HB3 -0.02 -0.03 0.02 -0.04 3.23 3.16 1pm7B1 TRP 189 HD1 0.00 0.03 -0.15 -0.04 7.22 7.06 1pm7B1 TRP 189 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 1pm7B1 TRP 189 HE3 0.05 0.00 0.02 -0.04 7.59 7.62 1pm7B1 TRP 189 HZ2 0.03 0.02 -0.02 -0.04 7.44 7.42 1pm7B1 TRP 189 HZ3 0.05 0.11 -0.05 -0.04 7.13 7.20 1pm7B1 TRP 189 HH2 0.04 0.03 -0.05 -0.04 7.19 7.16 1pm7B1 GLU 190 H 0.09 0.16 -0.10 -0.55 8.60 8.20 1pm7B1 GLU 190 HA -0.33 0.10 0.24 -0.75 4.29 3.55 1pm7B1 GLU 190 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.07 1pm7B1 GLU 190 HB3 -0.05 0.04 -0.03 -0.04 1.99 1.91 1pm7B1 GLU 190 HG2 0.08 -0.01 0.05 -0.04 2.34 2.42 1pm7B1 GLU 190 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 1pm7B1 GLN 191 H -0.02 0.11 -0.38 -0.55 8.47 7.64 1pm7B1 GLN 191 HA -0.02 0.12 0.48 -0.75 4.36 4.19 1pm7B1 GLN 191 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 1pm7B1 GLN 191 HB3 0.00 -0.02 0.04 -0.04 2.02 2.01 1pm7B1 GLN 191 HG2 0.02 -0.02 0.12 -0.04 2.40 2.48 1pm7B1 GLN 191 HG3 0.01 0.07 -0.11 -0.04 2.39 2.31 1pm7B1 GLN 191 HE21 0.02 0.10 0.04 -0.04 6.97 7.09 1pm7B1 GLN 191 HE22 0.02 -0.04 0.08 -0.04 7.69 7.70 1pm7B1 THR 192 H -0.02 0.45 -0.13 -0.55 8.28 8.03 1pm7B1 THR 192 HA 0.06 0.06 0.50 -0.75 4.39 4.26 1pm7B1 THR 192 HB 0.10 0.04 -0.07 -0.04 4.32 4.34 1pm7B1 THR 192 HG23 0.09 0.06 -0.06 -0.04 1.22 1.27 1pm7B1 GLN 193 H -0.27 0.45 -0.11 -0.55 8.47 7.99 1pm7B1 GLN 193 HA -0.15 0.09 0.41 -0.75 4.36 3.97 1pm7B1 GLN 193 HB2 -0.49 0.08 0.07 -0.04 2.15 1.76 1pm7B1 GLN 193 HB3 -0.35 -0.00 -0.01 -0.04 2.02 1.62 1pm7B1 GLN 193 HG2 -1.09 0.08 0.05 -0.04 2.40 1.40 1pm7B1 GLN 193 HG3 -1.94 -0.06 -0.05 -0.04 2.39 0.29 1pm7B1 GLN 193 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1pm7B1 GLN 193 HE22 -0.44 -0.03 -0.04 -0.04 7.69 7.15 1pm7B1 ARG 194 H -0.08 0.29 -0.27 -0.55 8.46 7.84 1pm7B1 ARG 194 HA -0.04 0.08 0.53 -0.75 4.34 4.15 1pm7B1 ARG 194 HB2 -0.04 0.04 0.11 -0.04 1.90 1.96 1pm7B1 ARG 194 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 1pm7B1 ARG 194 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 1pm7B1 ARG 194 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 1pm7B1 ARG 194 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1pm7B1 ARG 194 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1pm7B1 PHE 195 H 0.14 0.34 -0.28 -0.55 8.34 7.99 1pm7B1 PHE 195 HA -0.03 0.01 0.44 -0.75 4.62 4.30 1pm7B1 PHE 195 HB2 -0.01 0.03 0.12 -0.04 3.15 3.25 1pm7B1 PHE 195 HB3 -0.00 0.09 0.11 -0.04 3.06 3.21 1pm7B1 PHE 195 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.14 1pm7B1 PHE 195 HE2 0.01 -0.02 0.04 -0.04 7.38 7.37 1pm7B1 PHE 195 HZ 0.01 -0.03 0.09 -0.04 7.32 7.36 1pm7B1 ILE 196 H 0.09 0.44 -0.18 -0.55 8.25 8.05 1pm7B1 ILE 196 HA -0.08 0.06 0.61 -0.75 4.18 4.02 1pm7B1 ILE 196 HB 0.06 -0.00 0.08 -0.04 1.89 1.99 1pm7B1 ILE 196 HG12 0.21 -0.05 0.01 -0.04 1.49 1.62 1pm7B1 ILE 196 HG13 0.21 0.15 0.03 -0.04 1.21 1.56 1pm7B1 ILE 196 HG23 0.16 -0.01 -0.01 -0.04 0.93 1.03 1pm7B1 ILE 196 HD13 0.24 -0.05 -0.02 -0.04 0.88 1.02 1pm7B1 GLY 197 H -0.04 0.04 -0.56 -0.55 8.43 7.33 1pm7B1 GLY 197 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 1pm7B1 GLY 197 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.77 1pm7B1 GLU 198 H -0.13 0.19 -0.45 -0.55 8.60 7.66 1pm7B1 GLU 198 HA -0.10 -0.06 0.54 -0.75 4.29 3.91 1pm7B1 GLU 198 HB2 -0.20 -0.04 0.08 -0.04 2.09 1.90 1pm7B1 GLU 198 HB3 -0.32 0.27 -0.02 -0.04 1.99 1.88 1pm7B1 GLU 198 HG2 -0.18 0.09 -0.05 -0.04 2.34 2.16 1pm7B1 GLU 198 HG3 -0.13 -0.11 0.08 -0.04 2.34 2.15 1pm7B1 MET 199 H -0.09 -0.02 0.04 -0.55 8.47 7.85 1pm7B1 MET 199 HA -0.05 0.13 0.27 -0.75 4.52 4.12 1pm7B1 MET 199 HB2 -0.03 -0.05 -0.05 -0.04 2.15 1.97 1pm7B1 MET 199 HB3 -0.01 -0.02 0.09 -0.04 2.03 2.06 1pm7B1 MET 199 HG2 0.03 0.08 0.07 -0.04 2.63 2.77 1pm7B1 MET 199 HG3 -0.02 0.32 -0.64 -0.04 2.56 2.18 1pm7B1 MET 199 HE3 0.01 -0.05 0.12 -0.04 2.10 2.14