============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 6 1.040 139.831 25.854 -10.357 -99.200 -91.000 TRP6 6 1.020 140.958 23.793 -10.805 -99.200 -91.000 TYR 13 0.840 137.641 26.913 -6.054 -99.200 -91.000 TYR 16 0.840 142.482 24.036 -1.956 -99.200 -91.000 HIS 17 0.900 145.575 30.811 -5.047 -99.200 -91.000 TRP 21 1.040 146.316 25.277 -6.864 -99.200 -91.000 TRP6 21 1.020 143.933 25.105 -7.015 -99.200 -91.000 PHE 32 1.000 148.535 8.655 5.113 -99.200 -91.000 TRP 46 1.040 138.623 21.875 -4.424 -99.200 -91.000 TRP6 46 1.020 140.251 20.443 -3.400 -99.200 -91.000 TYR 56 0.840 135.158 11.485 4.549 -99.200 -91.000 PHE 60 1.000 133.851 8.246 6.686 -99.200 -91.000 HIS 61 0.900 137.354 15.053 13.032 -99.200 -91.000 PHE 63 1.000 139.294 5.443 15.872 -99.200 -91.000 HIS 88 0.900 124.990 7.702 -4.994 -99.200 -91.000 TYR 102 0.840 148.600 4.767 3.975 -99.200 -91.000 PHE 112 1.000 148.839 7.045 -1.503 -99.200 -91.000 PHE 115 1.000 152.799 6.416 -5.226 -99.200 -91.000 TRP 117 1.040 157.886 13.851 -2.691 -99.200 -91.000 TRP6 117 1.020 158.249 15.868 -3.936 -99.200 -91.000 PHE 119 1.000 155.458 6.659 -11.031 -99.200 -91.000 HIS 122 0.900 162.627 11.340 -3.503 -99.200 -91.000 PHE 154 1.000 143.605 4.761 -2.224 -99.200 -91.000 PHE 156 1.000 134.413 6.459 -7.038 -99.200 -91.000 TYR 163 0.840 145.195 18.371 -13.220 -99.200 -91.000 PHE 165 1.000 148.243 12.502 -4.482 -99.200 -91.000 HIS 175 0.900 149.103 28.095 -7.800 -99.200 -91.000 TYR 182 0.840 154.383 31.777 -8.384 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7mA23 MET 1 HA -0.01 -0.06 0.20 -0.75 4.52 3.91 1p7mA23 MET 1 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 1p7mA23 MET 1 HB3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1p7mA23 MET 1 HG2 -0.01 -0.06 0.11 -0.04 2.63 2.63 1p7mA23 MET 1 HG3 -0.03 -0.05 0.27 -0.04 2.56 2.71 1p7mA23 MET 1 HE3 -0.03 -0.05 0.01 -0.04 2.10 1.99 1p7mA23 GLU 2 H -0.03 0.25 0.19 -0.55 8.60 8.47 1p7mA23 GLU 2 HA -0.03 0.12 0.89 -0.75 4.29 4.51 1p7mA23 GLU 2 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 1p7mA23 GLU 2 HB3 -0.05 0.07 0.14 -0.04 1.99 2.11 1p7mA23 GLU 2 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.23 1p7mA23 GLU 2 HG3 -0.05 0.24 -0.09 -0.04 2.34 2.40 1p7mA23 ARG 3 H -0.04 0.11 0.13 -0.55 8.46 8.10 1p7mA23 ARG 3 HA -0.07 0.06 0.32 -0.75 4.34 3.89 1p7mA23 ARG 3 HB2 -0.06 -0.01 0.01 -0.04 1.90 1.81 1p7mA23 ARG 3 HB3 -0.10 -0.04 -0.02 -0.04 1.80 1.60 1p7mA23 ARG 3 HG2 -0.05 0.03 -0.02 -0.04 1.67 1.59 1p7mA23 ARG 3 HG3 -0.03 0.04 0.04 -0.04 1.67 1.68 1p7mA23 ARG 3 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.18 1p7mA23 ARG 3 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 1p7mA23 CYS 4 H -0.21 0.14 0.05 -0.55 8.50 7.93 1p7mA23 CYS 4 HA -0.12 0.15 0.41 -0.75 4.58 4.26 1p7mA23 CYS 4 HB2 -0.53 0.10 0.12 -0.04 2.97 2.62 1p7mA23 CYS 4 HB3 -0.36 -0.21 0.01 -0.04 2.97 2.37 1p7mA23 GLY 5 H -0.09 0.27 0.18 -0.55 8.43 8.24 1p7mA23 GLY 5 HA2 -0.08 0.12 0.34 -0.51 4.01 3.87 1p7mA23 GLY 5 HA3 -0.10 0.03 0.35 -0.51 4.01 3.78 1p7mA23 TRP 6 H -0.07 0.02 -0.63 -0.55 7.97 6.74 1p7mA23 TRP 6 HA -0.27 0.18 0.68 -0.75 4.62 4.45 1p7mA23 TRP 6 HB2 -0.34 -0.01 -0.02 -0.04 3.23 2.83 1p7mA23 TRP 6 HB3 -0.68 0.04 -0.09 -0.04 3.23 2.46 1p7mA23 TRP 6 HD1 -0.55 -0.03 0.17 -0.04 7.22 6.77 1p7mA23 TRP 6 HE1 -0.01 -0.06 0.04 -0.04 10.20 10.12 1p7mA23 TRP 6 HE3 0.20 0.02 -0.04 -0.04 7.59 7.73 1p7mA23 TRP 6 HZ2 0.20 -0.06 0.02 -0.04 7.44 7.55 1p7mA23 TRP 6 HZ3 0.40 0.07 -0.04 -0.04 7.13 7.52 1p7mA23 TRP 6 HH2 0.23 0.02 -0.02 -0.04 7.19 7.38 1p7mA23 VAL 7 H -0.15 0.63 -0.26 -0.55 8.24 7.92 1p7mA23 VAL 7 HA -0.08 0.12 0.72 -0.75 4.13 4.14 1p7mA23 VAL 7 HB -0.44 -0.08 0.04 -0.04 2.12 1.60 1p7mA23 VAL 7 HG13 -0.15 0.01 -0.17 -0.04 0.97 0.63 1p7mA23 VAL 7 HG23 -0.11 0.01 -0.12 -0.04 0.95 0.69 1p7mA23 SER 8 H -0.07 0.30 -0.14 -0.55 8.46 8.00 1p7mA23 SER 8 HA 0.00 0.09 0.34 -0.75 4.49 4.17 1p7mA23 SER 8 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.85 1p7mA23 SER 8 HB3 -0.04 0.06 -0.04 -0.04 3.93 3.87 1p7mA23 GLN 9 H -0.01 0.03 -0.94 -0.55 8.47 7.01 1p7mA23 GLN 9 HA 0.05 0.07 0.38 -0.75 4.36 4.11 1p7mA23 GLN 9 HB2 0.02 -0.01 0.03 -0.04 2.15 2.14 1p7mA23 GLN 9 HB3 0.15 -0.04 0.00 -0.04 2.02 2.09 1p7mA23 GLN 9 HG2 0.01 -0.03 -0.11 -0.04 2.40 2.23 1p7mA23 GLN 9 HG3 0.10 -0.04 0.04 -0.04 2.39 2.45 1p7mA23 GLN 9 HE21 -0.07 0.43 0.09 -0.04 6.97 7.38 1p7mA23 GLN 9 HE22 -0.06 -0.04 -0.03 -0.04 7.69 7.52 1p7mA23 ASP 10 H 0.25 0.23 -0.10 -0.55 8.40 8.22 1p7mA23 ASP 10 HA 0.13 0.24 0.56 -0.75 4.63 4.81 1p7mA23 ASP 10 HB2 0.25 -0.22 -0.04 -0.04 2.71 2.66 1p7mA23 ASP 10 HB3 0.15 0.07 0.12 -0.04 2.70 2.99 1p7mA23 PRO 11 HA 0.09 0.12 0.38 -0.51 4.44 4.52 1p7mA23 PRO 11 HB2 0.06 0.02 -0.01 -0.04 2.28 2.31 1p7mA23 PRO 11 HB3 0.06 0.07 0.10 -0.04 2.02 2.20 1p7mA23 PRO 11 HG2 0.05 0.06 0.08 -0.04 2.03 2.19 1p7mA23 PRO 11 HG3 0.05 0.09 0.08 -0.04 2.03 2.22 1p7mA23 PRO 11 HD2 0.09 0.09 0.21 -0.04 3.68 4.03 1p7mA23 PRO 11 HD3 0.08 0.23 0.17 -0.04 3.65 4.09 1p7mA23 LEU 12 H 0.09 0.13 -0.27 -0.55 8.37 7.78 1p7mA23 LEU 12 HA 0.06 0.09 0.40 -0.75 4.35 4.15 1p7mA23 LEU 12 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.54 1p7mA23 LEU 12 HB3 -0.04 0.03 0.02 -0.04 1.64 1.60 1p7mA23 LEU 12 HG 0.04 -0.03 0.04 -0.04 1.64 1.64 1p7mA23 LEU 12 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1p7mA23 LEU 12 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1p7mA23 TYR 13 H 0.23 0.29 -0.28 -0.55 8.29 7.99 1p7mA23 TYR 13 HA 0.27 -0.00 0.41 -0.75 4.56 4.48 1p7mA23 TYR 13 HB2 0.10 0.25 0.24 -0.04 3.06 3.61 1p7mA23 TYR 13 HB3 0.08 -0.03 0.06 -0.04 2.98 3.05 1p7mA23 TYR 13 HD2 0.18 -0.02 0.04 -0.04 7.15 7.30 1p7mA23 TYR 13 HE2 -0.10 -0.01 -0.03 -0.04 6.85 6.68 1p7mA23 ILE 14 H 0.19 0.31 -0.29 -0.55 8.25 7.91 1p7mA23 ILE 14 HA 0.12 -0.01 0.34 -0.75 4.18 3.88 1p7mA23 ILE 14 HB 0.09 0.25 0.19 -0.04 1.89 2.38 1p7mA23 ILE 14 HG12 0.05 0.00 0.02 -0.04 1.49 1.51 1p7mA23 ILE 14 HG13 0.03 -0.05 0.02 -0.04 1.21 1.17 1p7mA23 ILE 14 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.82 1p7mA23 ILE 14 HD13 0.08 0.02 0.02 -0.04 0.88 0.96 1p7mA23 ALA 15 H 0.13 0.28 -0.30 -0.55 8.40 7.96 1p7mA23 ALA 15 HA 0.10 0.07 0.43 -0.75 4.34 4.19 1p7mA23 ALA 15 HB3 0.10 0.02 0.07 -0.04 1.41 1.55 1p7mA23 TYR 16 H 0.26 0.38 -0.00 -0.55 8.29 8.38 1p7mA23 TYR 16 HA 0.11 0.04 0.43 -0.75 4.56 4.39 1p7mA23 TYR 16 HB2 0.16 -0.02 0.07 -0.04 3.06 3.23 1p7mA23 TYR 16 HB3 0.19 -0.02 0.13 -0.04 2.98 3.24 1p7mA23 TYR 16 HD2 0.24 -0.01 -0.06 -0.04 7.15 7.27 1p7mA23 TYR 16 HE2 -0.75 0.01 -0.06 -0.04 6.85 6.01 1p7mA23 HIS 17 H 0.34 0.92 -0.03 -0.55 8.41 9.09 1p7mA23 HIS 17 HA 0.06 -0.02 0.40 -0.75 4.63 4.31 1p7mA23 HIS 17 HB2 0.03 -0.09 0.02 -0.04 3.26 3.18 1p7mA23 HIS 17 HB3 0.05 0.10 0.04 -0.04 3.20 3.35 1p7mA23 HIS 17 HD2 -0.85 -0.03 -0.01 -0.04 6.97 6.04 1p7mA23 HIS 17 HE1 0.05 0.05 -0.06 -0.04 7.75 7.75 1p7mA23 ASP 18 H 0.15 0.41 -0.35 -0.55 8.40 8.06 1p7mA23 ASP 18 HA 0.06 0.02 0.45 -0.75 4.63 4.40 1p7mA23 ASP 18 HB2 0.08 0.09 0.14 -0.04 2.71 2.98 1p7mA23 ASP 18 HB3 0.06 -0.07 0.07 -0.04 2.70 2.72 1p7mA23 ASN 19 H -0.05 0.26 -0.42 -0.55 8.53 7.78 1p7mA23 ASN 19 HA -0.02 0.12 0.74 -0.75 4.76 4.85 1p7mA23 ASN 19 HB2 -0.01 -0.05 0.02 -0.04 2.88 2.79 1p7mA23 ASN 19 HB3 0.02 -0.00 0.06 -0.04 2.79 2.83 1p7mA23 ASN 19 HD21 0.10 -0.05 -0.03 -0.04 7.03 7.02 1p7mA23 ASN 19 HD22 0.25 -0.11 0.07 -0.04 7.74 7.91 1p7mA23 GLU 20 H -0.26 0.30 -0.01 -0.55 8.60 8.09 1p7mA23 GLU 20 HA -0.09 0.12 0.49 -0.75 4.29 4.06 1p7mA23 GLU 20 HB2 -0.10 -0.04 0.22 -0.04 2.09 2.13 1p7mA23 GLU 20 HB3 -0.07 0.16 -0.04 -0.04 1.99 2.01 1p7mA23 GLU 20 HG2 -0.09 -0.07 -0.15 -0.04 2.34 1.98 1p7mA23 GLU 20 HG3 -0.16 -0.00 0.13 -0.04 2.34 2.27 1p7mA23 TRP 21 H -0.09 0.30 -0.01 -0.55 7.97 7.61 1p7mA23 TRP 21 HA -0.51 0.07 0.58 -0.75 4.62 4.01 1p7mA23 TRP 21 HB2 -0.62 -0.01 0.18 -0.04 3.23 2.75 1p7mA23 TRP 21 HB3 -0.54 -0.00 0.23 -0.04 3.23 2.87 1p7mA23 TRP 21 HD1 -0.77 0.08 0.08 -0.04 7.22 6.57 1p7mA23 TRP 21 HE1 -0.22 0.02 -0.07 -0.04 10.20 9.89 1p7mA23 TRP 21 HE3 -0.32 0.02 -0.11 -0.04 7.59 7.14 1p7mA23 TRP 21 HZ2 -0.19 0.00 -0.06 -0.04 7.44 7.15 1p7mA23 TRP 21 HZ3 -0.31 -0.05 -0.07 -0.04 7.13 6.66 1p7mA23 TRP 21 HH2 -2.45 -0.05 -0.04 -0.04 7.19 4.61 1p7mA23 GLY 22 H -0.26 0.69 -0.04 -0.55 8.43 8.27 1p7mA23 GLY 22 HA2 -0.17 0.19 0.09 -0.51 4.01 3.62 1p7mA23 GLY 22 HA3 -0.10 0.27 0.57 -0.51 4.01 4.24 1p7mA23 VAL 23 H -0.04 0.01 -0.17 -0.55 8.24 7.49 1p7mA23 VAL 23 HA 0.05 0.18 0.80 -0.75 4.13 4.41 1p7mA23 VAL 23 HB -0.01 -0.05 0.02 -0.04 2.12 2.03 1p7mA23 VAL 23 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1p7mA23 VAL 23 HG23 0.06 0.00 -0.11 -0.04 0.95 0.86 1p7mA23 PRO 24 HA 0.02 0.05 0.59 -0.51 4.44 4.59 1p7mA23 PRO 24 HB2 -0.00 0.09 0.04 -0.04 2.28 2.37 1p7mA23 PRO 24 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1p7mA23 PRO 24 HG2 -0.05 0.12 0.04 -0.04 2.03 2.09 1p7mA23 PRO 24 HG3 -0.05 0.00 0.10 -0.04 2.03 2.04 1p7mA23 PRO 24 HD2 -0.07 0.15 0.08 -0.04 3.68 3.81 1p7mA23 PRO 24 HD3 -0.05 -0.00 0.21 -0.04 3.65 3.77 1p7mA23 GLU 25 H 0.07 0.00 0.13 -0.55 8.60 8.25 1p7mA23 GLU 25 HA 0.33 0.16 0.31 -0.75 4.29 4.34 1p7mA23 GLU 25 HB2 0.26 0.01 0.04 -0.04 2.09 2.37 1p7mA23 GLU 25 HB3 0.10 0.02 0.09 -0.04 1.99 2.16 1p7mA23 GLU 25 HG2 0.08 -0.08 -0.05 -0.04 2.34 2.24 1p7mA23 GLU 25 HG3 0.16 0.00 -0.51 -0.04 2.34 1.95 1p7mA23 THR 26 H 0.58 0.11 0.04 -0.55 8.28 8.46 1p7mA23 THR 26 HA -0.02 0.19 0.73 -0.75 4.39 4.54 1p7mA23 THR 26 HB -0.23 -0.02 0.02 -0.04 4.32 4.05 1p7mA23 THR 26 HG23 -0.51 0.09 -0.15 -0.04 1.22 0.61 1p7mA23 ASP 27 H 0.01 0.21 0.15 -0.55 8.40 8.23 1p7mA23 ASP 27 HA 0.11 0.18 0.63 -0.75 4.63 4.79 1p7mA23 ASP 27 HB2 -0.04 -0.06 0.11 -0.04 2.71 2.68 1p7mA23 ASP 27 HB3 -0.02 -0.11 0.11 -0.04 2.70 2.64 1p7mA23 SER 28 H 0.07 0.21 0.16 -0.55 8.46 8.35 1p7mA23 SER 28 HA 0.23 0.06 0.43 -0.75 4.49 4.45 1p7mA23 SER 28 HB2 0.14 0.02 0.14 -0.04 3.95 4.21 1p7mA23 SER 28 HB3 0.53 -0.00 0.08 -0.04 3.93 4.50 1p7mA23 LYS 29 H -0.30 0.10 -0.04 -0.55 8.42 7.63 1p7mA23 LYS 29 HA -2.41 0.11 0.40 -0.75 4.32 1.67 1p7mA23 LYS 29 HB2 -0.26 -0.01 0.07 -0.04 1.87 1.63 1p7mA23 LYS 29 HB3 -0.33 0.09 0.03 -0.04 1.79 1.54 1p7mA23 LYS 29 HG2 -0.16 -0.12 0.12 -0.04 1.46 1.26 1p7mA23 LYS 29 HG3 -0.09 0.10 0.04 -0.04 1.46 1.47 1p7mA23 LYS 29 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 1p7mA23 LYS 29 HD3 -0.29 -0.09 -0.07 -0.04 1.68 1.18 1p7mA23 LYS 29 HE2 0.07 0.05 0.02 -0.04 2.99 3.09 1p7mA23 LYS 29 HE3 0.22 0.03 -0.00 -0.04 2.99 3.20 1p7mA23 LYS 30 H -0.24 0.08 -0.16 -0.55 8.42 7.54 1p7mA23 LYS 30 HA -0.13 0.07 0.37 -0.75 4.32 3.88 1p7mA23 LYS 30 HB2 -0.09 0.05 0.03 -0.04 1.87 1.81 1p7mA23 LYS 30 HB3 -0.08 0.08 0.05 -0.04 1.79 1.81 1p7mA23 LYS 30 HG2 -0.10 -0.18 0.08 -0.04 1.46 1.22 1p7mA23 LYS 30 HG3 -0.06 0.11 0.06 -0.04 1.46 1.53 1p7mA23 LYS 30 HD2 -0.05 0.07 0.03 -0.04 1.69 1.70 1p7mA23 LYS 30 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.47 1p7mA23 LYS 30 HE2 -0.03 0.06 0.02 -0.04 2.99 3.00 1p7mA23 LYS 30 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.96 1p7mA23 LEU 31 H -0.16 0.23 -0.55 -0.55 8.37 7.34 1p7mA23 LEU 31 HA 0.04 0.03 0.38 -0.75 4.35 4.05 1p7mA23 LEU 31 HB2 0.12 0.14 0.13 -0.04 1.64 1.99 1p7mA23 LEU 31 HB3 0.34 -0.04 -0.06 -0.04 1.64 1.83 1p7mA23 LEU 31 HG -0.05 -0.01 -0.01 -0.04 1.64 1.52 1p7mA23 LEU 31 HD13 -0.08 -0.07 -0.06 -0.04 0.93 0.68 1p7mA23 LEU 31 HD23 0.21 -0.02 -0.21 -0.04 0.89 0.83 1p7mA23 PHE 32 H -0.29 0.35 -0.31 -0.55 8.34 7.54 1p7mA23 PHE 32 HA -0.36 0.03 0.39 -0.75 4.62 3.93 1p7mA23 PHE 32 HB2 -0.15 0.03 0.12 -0.04 3.15 3.10 1p7mA23 PHE 32 HB3 -0.25 0.00 0.02 -0.04 3.06 2.79 1p7mA23 PHE 32 HD2 -0.20 -0.04 0.01 -0.04 7.28 7.01 1p7mA23 PHE 32 HE2 0.13 -0.12 -0.03 -0.04 7.38 7.32 1p7mA23 PHE 32 HZ 0.18 -0.06 -0.11 -0.04 7.32 7.29 1p7mA23 GLU 33 H -0.00 0.32 -0.14 -0.55 8.60 8.23 1p7mA23 GLU 33 HA -0.02 0.06 0.45 -0.75 4.29 4.02 1p7mA23 GLU 33 HB2 -0.03 0.08 0.10 -0.04 2.09 2.20 1p7mA23 GLU 33 HB3 -0.05 -0.03 0.02 -0.04 1.99 1.90 1p7mA23 GLU 33 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1p7mA23 GLU 33 HG3 -0.03 0.08 0.08 -0.04 2.34 2.43 1p7mA23 MET 34 H 0.00 0.59 -0.07 -0.55 8.47 8.44 1p7mA23 MET 34 HA 0.05 -0.03 0.33 -0.75 4.52 4.12 1p7mA23 MET 34 HB2 -0.03 0.08 0.08 -0.04 2.15 2.24 1p7mA23 MET 34 HB3 0.16 0.04 0.12 -0.04 2.03 2.31 1p7mA23 MET 34 HG2 -0.33 0.05 -0.05 -0.04 2.63 2.25 1p7mA23 MET 34 HG3 0.12 -0.07 -0.16 -0.04 2.56 2.41 1p7mA23 MET 34 HE3 -0.20 0.01 -0.22 -0.04 2.10 1.65 1p7mA23 ILE 35 H 0.13 0.58 -0.20 -0.55 8.25 8.22 1p7mA23 ILE 35 HA 0.09 -0.02 0.41 -0.75 4.18 3.91 1p7mA23 ILE 35 HB -0.31 0.01 0.09 -0.04 1.89 1.65 1p7mA23 ILE 35 HG12 -0.59 0.01 -0.04 -0.04 1.49 0.83 1p7mA23 ILE 35 HG13 -0.19 0.03 0.01 -0.04 1.21 1.02 1p7mA23 ILE 35 HG23 -0.30 0.03 -0.04 -0.04 0.93 0.57 1p7mA23 ILE 35 HD13 -0.46 -0.03 -0.04 -0.04 0.88 0.31 1p7mA23 CYS 36 H -0.01 0.32 -0.42 -0.55 8.50 7.84 1p7mA23 CYS 36 HA 0.01 0.06 0.49 -0.75 4.58 4.39 1p7mA23 CYS 36 HB2 -0.13 0.07 0.23 -0.04 2.97 3.10 1p7mA23 CYS 36 HB3 -0.21 -0.08 0.04 -0.04 2.97 2.68 1p7mA23 LEU 37 H -0.10 0.74 0.05 -0.55 8.37 8.51 1p7mA23 LEU 37 HA -0.27 0.02 0.41 -0.75 4.35 3.76 1p7mA23 LEU 37 HB2 -0.14 0.09 0.08 -0.04 1.64 1.63 1p7mA23 LEU 37 HB3 -0.40 -0.06 -0.09 -0.04 1.64 1.04 1p7mA23 LEU 37 HG -0.29 -0.03 -0.07 -0.04 1.64 1.22 1p7mA23 LEU 37 HD13 -0.39 -0.02 -0.06 -0.04 0.93 0.43 1p7mA23 LEU 37 HD23 -0.23 0.02 -0.06 -0.04 0.89 0.58 1p7mA23 GLU 38 H 0.03 0.67 -0.14 -0.55 8.60 8.61 1p7mA23 GLU 38 HA 0.14 -0.04 0.33 -0.75 4.29 3.97 1p7mA23 GLU 38 HB2 0.12 0.14 0.12 -0.04 2.09 2.42 1p7mA23 GLU 38 HB3 0.14 -0.12 0.00 -0.04 1.99 1.97 1p7mA23 GLU 38 HG2 0.19 0.10 0.05 -0.04 2.34 2.64 1p7mA23 GLU 38 HG3 0.21 -0.04 -0.12 -0.04 2.34 2.35 1p7mA23 GLY 39 H 0.03 0.44 -0.46 -0.55 8.43 7.90 1p7mA23 GLY 39 HA2 0.16 -0.00 0.47 -0.51 4.01 4.13 1p7mA23 GLY 39 HA3 0.09 0.16 0.40 -0.51 4.01 4.15 1p7mA23 GLN 40 H -0.07 0.40 -0.43 -0.55 8.47 7.83 1p7mA23 GLN 40 HA -0.09 0.04 0.53 -0.75 4.36 4.09 1p7mA23 GLN 40 HB2 -0.19 0.13 0.09 -0.04 2.15 2.15 1p7mA23 GLN 40 HB3 -0.14 -0.11 0.10 -0.04 2.02 1.84 1p7mA23 GLN 40 HG2 -0.22 -0.05 -0.03 -0.04 2.40 2.06 1p7mA23 GLN 40 HG3 -0.22 0.24 0.06 -0.04 2.39 2.42 1p7mA23 GLN 40 HE21 -0.50 0.13 -0.17 -0.04 6.97 6.40 1p7mA23 GLN 40 HE22 -0.79 -0.05 -0.08 -0.04 7.69 6.72 1p7mA23 GLN 41 H 0.05 0.50 -0.64 -0.55 8.47 7.83 1p7mA23 GLN 41 HA 0.06 0.11 0.47 -0.75 4.36 4.25 1p7mA23 GLN 41 HB2 0.23 -0.15 0.00 -0.04 2.15 2.19 1p7mA23 GLN 41 HB3 0.13 0.04 0.07 -0.04 2.02 2.22 1p7mA23 GLN 41 HG2 0.21 -0.10 -0.04 -0.04 2.40 2.44 1p7mA23 GLN 41 HG3 0.16 0.17 -0.16 -0.04 2.39 2.52 1p7mA23 GLN 41 HE21 0.28 -0.07 -0.03 -0.04 6.97 7.11 1p7mA23 GLN 41 HE22 0.34 -0.05 -0.02 -0.04 7.69 7.92 1p7mA23 ALA 42 H 0.13 0.33 -0.35 -0.55 8.40 7.96 1p7mA23 ALA 42 HA 0.12 -0.05 0.43 -0.75 4.34 4.08 1p7mA23 ALA 42 HB3 0.17 0.02 0.10 -0.04 1.41 1.65 1p7mA23 GLY 43 H 0.09 0.11 0.15 -0.55 8.43 8.23 1p7mA23 GLY 43 HA2 0.06 -0.05 0.37 -0.51 4.01 3.88 1p7mA23 GLY 43 HA3 0.06 0.11 0.52 -0.51 4.01 4.19 1p7mA23 LEU 44 H 0.08 0.33 -1.26 -0.55 8.37 6.97 1p7mA23 LEU 44 HA 0.07 0.06 0.76 -0.75 4.35 4.48 1p7mA23 LEU 44 HB2 0.03 0.28 0.01 -0.04 1.64 1.92 1p7mA23 LEU 44 HB3 0.03 -0.12 0.02 -0.04 1.64 1.52 1p7mA23 LEU 44 HG 0.04 -0.04 -0.09 -0.04 1.64 1.51 1p7mA23 LEU 44 HD13 0.04 0.00 -0.10 -0.04 0.93 0.83 1p7mA23 LEU 44 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1p7mA23 SER 45 H 0.10 0.08 0.14 -0.55 8.46 8.24 1p7mA23 SER 45 HA 0.24 0.14 0.44 -0.75 4.49 4.56 1p7mA23 SER 45 HB2 0.17 -0.13 0.08 -0.04 3.95 4.03 1p7mA23 SER 45 HB3 0.30 -0.02 0.13 -0.04 3.93 4.30 1p7mA23 TRP 46 H 0.49 0.18 0.18 -0.55 7.97 8.27 1p7mA23 TRP 46 HA -0.01 0.17 0.35 -0.75 4.62 4.38 1p7mA23 TRP 46 HB2 -0.02 0.10 0.09 -0.04 3.23 3.36 1p7mA23 TRP 46 HB3 0.14 -0.04 0.14 -0.04 3.23 3.43 1p7mA23 TRP 46 HD1 -0.20 -0.08 -0.29 -0.04 7.22 6.61 1p7mA23 TRP 46 HE1 -0.75 -0.01 -0.13 -0.04 10.20 9.26 1p7mA23 TRP 46 HE3 -0.20 0.02 -0.06 -0.04 7.59 7.31 1p7mA23 TRP 46 HZ2 -1.69 0.01 -0.07 -0.04 7.44 5.65 1p7mA23 TRP 46 HZ3 -0.24 0.03 -0.10 -0.04 7.13 6.78 1p7mA23 TRP 46 HH2 -0.34 0.04 -0.07 -0.04 7.19 6.79 1p7mA23 ILE 47 H 0.36 0.08 -0.25 -0.55 8.25 7.89 1p7mA23 ILE 47 HA -0.29 0.08 0.38 -0.75 4.18 3.59 1p7mA23 ILE 47 HB 0.22 -0.02 0.05 -0.04 1.89 2.10 1p7mA23 ILE 47 HG12 -0.47 0.01 -0.04 -0.04 1.49 0.96 1p7mA23 ILE 47 HG13 -0.09 0.02 -0.03 -0.04 1.21 1.07 1p7mA23 ILE 47 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1p7mA23 ILE 47 HD13 -0.19 -0.00 -0.02 -0.04 0.88 0.63 1p7mA23 THR 48 H -0.00 0.24 -0.49 -0.55 8.28 7.47 1p7mA23 THR 48 HA -0.05 0.02 0.37 -0.75 4.39 3.98 1p7mA23 THR 48 HB -0.03 0.22 0.00 -0.04 4.32 4.46 1p7mA23 THR 48 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.14 1p7mA23 VAL 49 H -0.26 0.34 -0.31 -0.55 8.24 7.46 1p7mA23 VAL 49 HA -0.22 0.04 0.38 -0.75 4.13 3.58 1p7mA23 VAL 49 HB -0.33 0.00 -0.01 -0.04 2.12 1.75 1p7mA23 VAL 49 HG13 -0.21 0.04 -0.20 -0.04 0.97 0.56 1p7mA23 VAL 49 HG23 -0.90 0.02 -0.19 -0.04 0.95 -0.17 1p7mA23 LEU 50 H -0.56 0.31 -0.37 -0.55 8.37 7.20 1p7mA23 LEU 50 HA -0.44 0.04 0.38 -0.75 4.35 3.58 1p7mA23 LEU 50 HB2 -0.66 0.02 0.08 -0.04 1.64 1.03 1p7mA23 LEU 50 HB3 -0.30 0.11 0.15 -0.04 1.64 1.55 1p7mA23 LEU 50 HG -0.20 -0.02 0.03 -0.04 1.64 1.41 1p7mA23 LEU 50 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1p7mA23 LEU 50 HD23 -0.10 -0.00 -0.19 -0.04 0.89 0.56 1p7mA23 LYS 51 H -0.18 0.48 -0.15 -0.55 8.42 8.02 1p7mA23 LYS 51 HA -0.07 0.03 0.43 -0.75 4.32 3.96 1p7mA23 LYS 51 HB2 -0.06 0.12 0.15 -0.04 1.87 2.03 1p7mA23 LYS 51 HB3 -0.04 -0.00 0.04 -0.04 1.79 1.75 1p7mA23 LYS 51 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.36 1p7mA23 LYS 51 HG3 -0.08 0.14 0.09 -0.04 1.46 1.57 1p7mA23 LYS 51 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1p7mA23 LYS 51 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.60 1p7mA23 LYS 51 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 1p7mA23 LYS 51 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.86 1p7mA23 LYS 52 H -0.11 0.46 -0.21 -0.55 8.42 8.02 1p7mA23 LYS 52 HA -0.00 0.04 0.47 -0.75 4.32 4.08 1p7mA23 LYS 52 HB2 -0.08 0.18 0.13 -0.04 1.87 2.07 1p7mA23 LYS 52 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.73 1p7mA23 LYS 52 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1p7mA23 LYS 52 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1p7mA23 LYS 52 HD2 -0.00 0.09 -0.09 -0.04 1.69 1.64 1p7mA23 LYS 52 HD3 -0.03 -0.14 -0.19 -0.04 1.68 1.28 1p7mA23 LYS 52 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 1p7mA23 LYS 52 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1p7mA23 ARG 53 H -0.14 0.22 -0.82 -0.55 8.46 7.18 1p7mA23 ARG 53 HA -0.07 -0.01 0.45 -0.75 4.34 3.96 1p7mA23 ARG 53 HB2 -0.28 0.09 0.09 -0.04 1.90 1.76 1p7mA23 ARG 53 HB3 -0.15 0.15 0.21 -0.04 1.80 1.97 1p7mA23 ARG 53 HG2 -0.05 -0.04 -0.19 -0.04 1.67 1.35 1p7mA23 ARG 53 HG3 -0.15 -0.03 0.00 -0.04 1.67 1.45 1p7mA23 ARG 53 HD2 -0.11 0.01 -0.04 -0.04 3.22 3.04 1p7mA23 ARG 53 HD3 -0.09 -0.02 -0.06 -0.04 3.22 3.02 1p7mA23 GLU 54 H -0.04 0.43 -0.11 -0.55 8.60 8.33 1p7mA23 GLU 54 HA 0.03 0.04 0.41 -0.75 4.29 4.01 1p7mA23 GLU 54 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 1p7mA23 GLU 54 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1p7mA23 GLU 54 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1p7mA23 GLU 54 HG3 -0.03 0.11 0.11 -0.04 2.34 2.49 1p7mA23 ASN 55 H 0.02 0.31 -0.23 -0.55 8.53 8.08 1p7mA23 ASN 55 HA 0.02 0.05 0.42 -0.75 4.76 4.50 1p7mA23 ASN 55 HB2 0.04 -0.01 0.07 -0.04 2.88 2.94 1p7mA23 ASN 55 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 1p7mA23 ASN 55 HD21 -0.00 0.21 0.27 -0.04 7.03 7.47 1p7mA23 ASN 55 HD22 -0.01 -0.08 0.00 -0.04 7.74 7.61 1p7mA23 TYR 56 H 0.14 0.78 -0.17 -0.55 8.29 8.50 1p7mA23 TYR 56 HA 0.13 -0.05 0.41 -0.75 4.56 4.30 1p7mA23 TYR 56 HB2 0.01 -0.02 0.13 -0.04 3.06 3.14 1p7mA23 TYR 56 HB3 -0.02 0.07 0.22 -0.04 2.98 3.20 1p7mA23 TYR 56 HD2 0.05 0.01 -0.17 -0.04 7.15 7.00 1p7mA23 TYR 56 HE2 -0.35 -0.00 -0.06 -0.04 6.85 6.39 1p7mA23 ARG 57 H 0.17 0.75 -0.19 -0.55 8.46 8.64 1p7mA23 ARG 57 HA 0.00 -0.03 0.31 -0.75 4.34 3.87 1p7mA23 ARG 57 HB2 0.06 0.13 0.14 -0.04 1.90 2.20 1p7mA23 ARG 57 HB3 -0.08 -0.05 -0.02 -0.04 1.80 1.61 1p7mA23 ARG 57 HG2 0.11 0.06 0.09 -0.04 1.67 1.89 1p7mA23 ARG 57 HG3 0.02 -0.07 -0.05 -0.04 1.67 1.52 1p7mA23 ARG 57 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1p7mA23 ARG 57 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1p7mA23 ALA 58 H 0.05 0.40 -0.41 -0.55 8.40 7.89 1p7mA23 ALA 58 HA 0.15 0.02 0.42 -0.75 4.34 4.18 1p7mA23 ALA 58 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1p7mA23 CYS 59 H -0.10 0.43 -0.23 -0.55 8.50 8.05 1p7mA23 CYS 59 HA -0.24 0.03 0.48 -0.75 4.58 4.10 1p7mA23 CYS 59 HB2 -0.40 0.08 0.18 -0.04 2.97 2.80 1p7mA23 CYS 59 HB3 -0.66 -0.09 0.02 -0.04 2.97 2.20 1p7mA23 PHE 60 H -0.20 0.63 -0.05 -0.55 8.34 8.17 1p7mA23 PHE 60 HA -0.13 0.10 0.72 -0.75 4.62 4.55 1p7mA23 PHE 60 HB2 -0.45 0.12 0.01 -0.04 3.15 2.78 1p7mA23 PHE 60 HB3 -0.14 -0.11 0.10 -0.04 3.06 2.87 1p7mA23 PHE 60 HD2 -0.90 0.10 0.01 -0.04 7.28 6.45 1p7mA23 PHE 60 HE2 -0.20 -0.01 -0.05 -0.04 7.38 7.07 1p7mA23 PHE 60 HZ -0.02 -0.04 -0.06 -0.04 7.32 7.15 1p7mA23 HIS 61 H -0.00 0.26 -0.64 -0.55 8.41 7.49 1p7mA23 HIS 61 HA -0.02 0.03 0.30 -0.75 4.63 4.20 1p7mA23 HIS 61 HB2 -0.07 0.14 0.19 -0.04 3.26 3.49 1p7mA23 HIS 61 HB3 -0.09 -0.08 0.04 -0.04 3.20 3.03 1p7mA23 HIS 61 HD2 -0.05 0.00 0.07 -0.04 6.97 6.94 1p7mA23 HIS 61 HE1 -0.00 -0.06 -0.05 -0.04 7.75 7.60 1p7mA23 GLN 62 H -0.01 0.02 -1.46 -0.55 8.47 6.47 1p7mA23 GLN 62 HA -0.36 0.08 0.42 -0.75 4.36 3.75 1p7mA23 GLN 62 HB2 0.15 -0.06 -0.03 -0.04 2.15 2.17 1p7mA23 GLN 62 HB3 -0.06 -0.05 -0.02 -0.04 2.02 1.85 1p7mA23 GLN 62 HG2 -0.09 0.00 -0.05 -0.04 2.40 2.22 1p7mA23 GLN 62 HG3 -0.08 0.10 -0.10 -0.04 2.39 2.27 1p7mA23 GLN 62 HE21 -0.15 0.28 0.07 -0.04 6.97 7.12 1p7mA23 GLN 62 HE22 -0.07 -0.09 0.00 -0.04 7.69 7.49 1p7mA23 PHE 63 H 0.08 0.36 -0.22 -0.55 8.34 8.00 1p7mA23 PHE 63 HA 0.05 0.16 0.51 -0.75 4.62 4.59 1p7mA23 PHE 63 HB2 0.04 -0.22 0.04 -0.04 3.15 2.97 1p7mA23 PHE 63 HB3 0.03 -0.06 0.11 -0.04 3.06 3.10 1p7mA23 PHE 63 HD2 0.03 -0.07 -0.13 -0.04 7.28 7.08 1p7mA23 PHE 63 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1p7mA23 PHE 63 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 1p7mA23 ASP 64 H 0.27 -0.04 0.04 -0.55 8.40 8.13 1p7mA23 ASP 64 HA 0.10 0.07 0.35 -0.75 4.63 4.40 1p7mA23 ASP 64 HB2 0.05 0.11 0.36 -0.04 2.71 3.19 1p7mA23 ASP 64 HB3 0.10 -0.03 -0.25 -0.04 2.70 2.47 1p7mA23 PRO 65 HA -0.09 0.29 0.71 -0.51 4.44 4.85 1p7mA23 PRO 65 HB2 -0.05 -0.01 0.20 -0.04 2.28 2.39 1p7mA23 PRO 65 HB3 -0.06 0.11 0.05 -0.04 2.02 2.08 1p7mA23 PRO 65 HG2 0.03 -0.08 0.17 -0.04 2.03 2.11 1p7mA23 PRO 65 HG3 0.08 0.15 0.04 -0.04 2.03 2.26 1p7mA23 PRO 65 HD2 0.12 -0.10 0.09 -0.04 3.68 3.75 1p7mA23 PRO 65 HD3 0.15 0.27 -0.13 -0.04 3.65 3.89 1p7mA23 VAL 66 H -0.01 0.19 0.15 -0.55 8.24 8.02 1p7mA23 VAL 66 HA -0.02 0.15 0.41 -0.75 4.13 3.92 1p7mA23 VAL 66 HB -0.05 -0.04 0.14 -0.04 2.12 2.13 1p7mA23 VAL 66 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.81 1p7mA23 VAL 66 HG23 0.01 0.02 0.07 -0.04 0.95 1.00 1p7mA23 LYS 67 H -0.11 0.10 -0.10 -0.55 8.42 7.76 1p7mA23 LYS 67 HA -0.17 0.11 0.33 -0.75 4.32 3.84 1p7mA23 LYS 67 HB2 -0.32 -0.11 0.05 -0.04 1.87 1.45 1p7mA23 LYS 67 HB3 -0.18 0.07 -0.11 -0.04 1.79 1.53 1p7mA23 LYS 67 HG2 -2.39 0.09 -0.02 -0.04 1.46 -0.90 1p7mA23 LYS 67 HG3 -0.55 0.04 0.02 -0.04 1.46 0.93 1p7mA23 LYS 67 HD2 -0.37 -0.17 0.06 -0.04 1.69 1.17 1p7mA23 LYS 67 HD3 -0.68 0.08 0.01 -0.04 1.68 1.05 1p7mA23 LYS 67 HE2 -0.20 -0.02 -0.15 -0.04 2.99 2.58 1p7mA23 LYS 67 HE3 -0.18 0.01 -0.04 -0.04 2.99 2.74 1p7mA23 VAL 68 H 0.03 0.06 -0.68 -0.55 8.24 7.10 1p7mA23 VAL 68 HA 0.13 0.04 0.39 -0.75 4.13 3.93 1p7mA23 VAL 68 HB 0.02 0.29 0.02 -0.04 2.12 2.41 1p7mA23 VAL 68 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1p7mA23 VAL 68 HG23 0.14 -0.05 -0.08 -0.04 0.95 0.92 1p7mA23 ALA 69 H -0.01 0.29 -0.21 -0.55 8.40 7.94 1p7mA23 ALA 69 HA -0.01 0.13 0.48 -0.75 4.34 4.18 1p7mA23 ALA 69 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1p7mA23 ALA 70 H -0.01 0.25 -0.79 -0.55 8.40 7.30 1p7mA23 ALA 70 HA -0.01 0.09 0.62 -0.75 4.34 4.28 1p7mA23 ALA 70 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1p7mA23 MET 71 H 0.03 0.44 -0.38 -0.55 8.47 8.02 1p7mA23 MET 71 HA 0.03 -0.07 0.59 -0.75 4.52 4.32 1p7mA23 MET 71 HB2 0.11 0.25 0.27 -0.04 2.15 2.74 1p7mA23 MET 71 HB3 0.10 -0.10 0.03 -0.04 2.03 2.02 1p7mA23 MET 71 HG2 0.07 -0.05 0.00 -0.04 2.63 2.61 1p7mA23 MET 71 HG3 0.09 0.19 0.05 -0.04 2.56 2.85 1p7mA23 MET 71 HE3 -0.15 0.00 -0.06 -0.04 2.10 1.85 1p7mA23 GLN 72 H 0.01 0.09 0.26 -0.55 8.47 8.29 1p7mA23 GLN 72 HA 0.01 0.28 0.68 -0.75 4.36 4.57 1p7mA23 GLN 72 HB2 0.00 0.21 0.11 -0.04 2.15 2.43 1p7mA23 GLN 72 HB3 0.01 -0.18 0.12 -0.04 2.02 1.93 1p7mA23 GLN 72 HG2 0.01 -0.23 0.18 -0.04 2.40 2.31 1p7mA23 GLN 72 HG3 0.00 0.14 0.13 -0.04 2.39 2.62 1p7mA23 GLN 72 HE21 -0.00 0.04 0.03 -0.04 6.97 7.00 1p7mA23 GLN 72 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 1p7mA23 GLU 73 H 0.01 0.24 0.16 -0.55 8.60 8.47 1p7mA23 GLU 73 HA 0.02 0.08 0.36 -0.75 4.29 4.00 1p7mA23 GLU 73 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1p7mA23 GLU 73 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 1p7mA23 GLU 73 HG2 0.02 0.03 0.07 -0.04 2.34 2.41 1p7mA23 GLU 73 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 1p7mA23 GLU 74 H 0.00 0.07 -0.42 -0.55 8.60 7.70 1p7mA23 GLU 74 HA -0.00 0.08 0.38 -0.75 4.29 3.99 1p7mA23 GLU 74 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 1p7mA23 GLU 74 HB3 -0.01 0.06 0.03 -0.04 1.99 2.04 1p7mA23 GLU 74 HG2 0.00 -0.11 0.06 -0.04 2.34 2.26 1p7mA23 GLU 74 HG3 -0.00 0.08 0.04 -0.04 2.34 2.41 1p7mA23 ASP 75 H -0.00 0.19 -0.13 -0.55 8.40 7.90 1p7mA23 ASP 75 HA -0.03 0.06 0.42 -0.75 4.63 4.33 1p7mA23 ASP 75 HB2 -0.04 0.04 0.05 -0.04 2.71 2.72 1p7mA23 ASP 75 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 1p7mA23 VAL 76 H 0.01 0.34 -0.33 -0.55 8.24 7.71 1p7mA23 VAL 76 HA 0.00 0.03 0.32 -0.75 4.13 3.73 1p7mA23 VAL 76 HB 0.02 0.15 0.18 -0.04 2.12 2.43 1p7mA23 VAL 76 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1p7mA23 VAL 76 HG23 0.07 0.04 -0.15 -0.04 0.95 0.86 1p7mA23 GLU 77 H -0.01 0.58 -0.23 -0.55 8.60 8.40 1p7mA23 GLU 77 HA -0.01 -0.05 0.39 -0.75 4.29 3.87 1p7mA23 GLU 77 HB2 -0.01 0.21 0.18 -0.04 2.09 2.43 1p7mA23 GLU 77 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 1p7mA23 GLU 77 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.27 1p7mA23 GLU 77 HG3 -0.00 0.19 0.09 -0.04 2.34 2.58 1p7mA23 ARG 78 H -0.03 0.34 -0.28 -0.55 8.46 7.94 1p7mA23 ARG 78 HA -0.04 0.01 0.40 -0.75 4.34 3.96 1p7mA23 ARG 78 HB2 -0.04 -0.03 0.14 -0.04 1.90 1.92 1p7mA23 ARG 78 HB3 -0.06 0.18 0.20 -0.04 1.80 2.07 1p7mA23 ARG 78 HG2 -0.06 -0.03 -0.12 -0.04 1.67 1.41 1p7mA23 ARG 78 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.59 1p7mA23 ARG 78 HD2 -0.09 0.03 -0.03 -0.04 3.22 3.09 1p7mA23 ARG 78 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1p7mA23 LEU 79 H -0.07 0.57 -0.10 -0.55 8.37 8.23 1p7mA23 LEU 79 HA -0.12 0.01 0.51 -0.75 4.35 4.00 1p7mA23 LEU 79 HB2 -0.06 0.06 0.12 -0.04 1.64 1.72 1p7mA23 LEU 79 HB3 -0.15 -0.04 0.02 -0.04 1.64 1.44 1p7mA23 LEU 79 HG -0.16 0.19 0.04 -0.04 1.64 1.66 1p7mA23 LEU 79 HD13 -0.41 -0.03 -0.15 -0.04 0.93 0.29 1p7mA23 LEU 79 HD23 -0.39 0.01 -0.01 -0.04 0.89 0.46 1p7mA23 VAL 80 H -0.03 0.68 -0.19 -0.55 8.24 8.15 1p7mA23 VAL 80 HA -0.01 -0.07 0.24 -0.75 4.13 3.54 1p7mA23 VAL 80 HB -0.02 0.28 0.18 -0.04 2.12 2.52 1p7mA23 VAL 80 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1p7mA23 VAL 80 HG23 -0.01 -0.05 0.03 -0.04 0.95 0.88 1p7mA23 GLN 81 H -0.04 0.22 -1.08 -0.55 8.47 7.02 1p7mA23 GLN 81 HA -0.02 0.14 0.86 -0.75 4.36 4.58 1p7mA23 GLN 81 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.10 1p7mA23 GLN 81 HB3 -0.02 -0.03 -0.08 -0.04 2.02 1.85 1p7mA23 GLN 81 HG2 -0.03 0.12 0.07 -0.04 2.40 2.52 1p7mA23 GLN 81 HG3 -0.04 0.07 -0.07 -0.04 2.39 2.31 1p7mA23 GLN 81 HE21 -0.03 0.01 0.04 -0.04 6.97 6.95 1p7mA23 GLN 81 HE22 -0.02 -0.06 -0.01 -0.04 7.69 7.55 1p7mA23 ASP 82 H -0.05 0.24 0.15 -0.55 8.40 8.18 1p7mA23 ASP 82 HA -0.05 0.04 0.60 -0.75 4.63 4.47 1p7mA23 ASP 82 HB2 -0.11 -0.03 0.27 -0.04 2.71 2.80 1p7mA23 ASP 82 HB3 -0.09 0.02 0.05 -0.04 2.70 2.63 1p7mA23 ALA 83 H -0.03 0.24 0.24 -0.55 8.40 8.29 1p7mA23 ALA 83 HA -0.02 0.00 0.34 -0.75 4.34 3.91 1p7mA23 ALA 83 HB3 -0.02 -0.02 -0.15 -0.04 1.41 1.18 1p7mA23 GLY 84 H -0.02 0.05 -1.75 -0.55 8.43 6.17 1p7mA23 GLY 84 HA2 -0.01 0.09 0.10 -0.51 4.01 3.69 1p7mA23 GLY 84 HA3 -0.00 0.02 0.44 -0.51 4.01 3.96 1p7mA23 ILE 85 H 0.00 0.26 -0.21 -0.55 8.25 7.75 1p7mA23 ILE 85 HA 0.04 0.02 0.17 -0.75 4.18 3.66 1p7mA23 ILE 85 HB 0.14 -0.20 0.07 -0.04 1.89 1.85 1p7mA23 ILE 85 HG12 -0.00 0.19 -0.04 -0.04 1.49 1.60 1p7mA23 ILE 85 HG13 0.05 -0.03 -0.47 -0.04 1.21 0.72 1p7mA23 ILE 85 HG23 0.05 0.02 -0.14 -0.04 0.93 0.82 1p7mA23 ILE 85 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.79 1p7mA23 ILE 86 H 0.08 0.08 0.02 -0.55 8.25 7.89 1p7mA23 ILE 86 HA 0.05 0.06 0.34 -0.75 4.18 3.87 1p7mA23 ILE 86 HB 0.05 -0.05 0.10 -0.04 1.89 1.95 1p7mA23 ILE 86 HG12 0.03 -0.07 0.10 -0.04 1.49 1.51 1p7mA23 ILE 86 HG13 -0.03 0.03 0.02 -0.04 1.21 1.18 1p7mA23 ILE 86 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 1p7mA23 ILE 86 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1p7mA23 ARG 87 H 0.04 0.29 0.32 -0.55 8.46 8.57 1p7mA23 ARG 87 HA 0.02 -0.04 0.31 -0.75 4.34 3.88 1p7mA23 ARG 87 HB2 -0.00 0.18 0.16 -0.04 1.90 2.20 1p7mA23 ARG 87 HB3 -0.03 -0.08 0.18 -0.04 1.80 1.83 1p7mA23 ARG 87 HG2 -0.08 -0.16 -0.07 -0.04 1.67 1.32 1p7mA23 ARG 87 HG3 -0.03 0.23 0.11 -0.04 1.67 1.93 1p7mA23 ARG 87 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1p7mA23 ARG 87 HD3 -0.03 0.05 0.05 -0.04 3.22 3.25 1p7mA23 HIS 88 H 0.05 0.14 0.05 -0.55 8.41 8.10 1p7mA23 HIS 88 HA 0.02 0.02 0.38 -0.75 4.63 4.29 1p7mA23 HIS 88 HB2 0.00 0.14 -0.58 -0.04 3.26 2.78 1p7mA23 HIS 88 HB3 0.01 -0.32 0.16 -0.04 3.20 3.01 1p7mA23 HIS 88 HD2 0.03 -0.17 0.05 -0.04 6.97 6.84 1p7mA23 HIS 88 HE1 0.03 -0.01 0.03 -0.04 7.75 7.76 1p7mA23 ARG 89 H 0.01 0.24 0.13 -0.55 8.46 8.29 1p7mA23 ARG 89 HA 0.05 0.07 0.34 -0.75 4.34 4.05 1p7mA23 ARG 89 HB2 0.03 0.03 0.00 -0.04 1.90 1.93 1p7mA23 ARG 89 HB3 0.02 0.07 0.09 -0.04 1.80 1.94 1p7mA23 ARG 89 HG2 0.01 -0.04 0.13 -0.04 1.67 1.73 1p7mA23 ARG 89 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.66 1p7mA23 ARG 89 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1p7mA23 ARG 89 HD3 0.00 0.04 0.02 -0.04 3.22 3.24 1p7mA23 GLY 90 H 0.13 0.05 -0.42 -0.55 8.43 7.63 1p7mA23 GLY 90 HA2 0.07 0.06 0.38 -0.51 4.01 4.01 1p7mA23 GLY 90 HA3 0.11 0.05 0.27 -0.51 4.01 3.93 1p7mA23 LYS 91 H 0.08 0.14 -0.08 -0.55 8.42 8.02 1p7mA23 LYS 91 HA -0.18 0.03 0.40 -0.75 4.32 3.82 1p7mA23 LYS 91 HB2 -0.03 0.11 0.08 -0.04 1.87 1.99 1p7mA23 LYS 91 HB3 -0.32 0.03 -0.01 -0.04 1.79 1.46 1p7mA23 LYS 91 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.34 1p7mA23 LYS 91 HG3 -0.09 -0.08 0.06 -0.04 1.46 1.30 1p7mA23 LYS 91 HD2 -0.13 0.04 -0.03 -0.04 1.69 1.53 1p7mA23 LYS 91 HD3 -0.20 0.05 -0.00 -0.04 1.68 1.48 1p7mA23 LYS 91 HE2 -0.25 0.01 -0.01 -0.04 2.99 2.71 1p7mA23 LYS 91 HE3 0.05 0.06 0.00 -0.04 2.99 3.06 1p7mA23 ILE 92 H 0.03 0.51 -0.22 -0.55 8.25 8.03 1p7mA23 ILE 92 HA 0.03 0.04 0.39 -0.75 4.18 3.88 1p7mA23 ILE 92 HB 0.07 0.02 0.07 -0.04 1.89 2.02 1p7mA23 ILE 92 HG12 0.08 0.12 -0.16 -0.04 1.49 1.48 1p7mA23 ILE 92 HG13 0.10 -0.03 -0.13 -0.04 1.21 1.11 1p7mA23 ILE 92 HG23 0.20 -0.01 -0.07 -0.04 0.93 1.01 1p7mA23 ILE 92 HD13 0.15 -0.00 -0.09 -0.04 0.88 0.89 1p7mA23 GLN 93 H 0.03 0.61 -0.20 -0.55 8.47 8.37 1p7mA23 GLN 93 HA 0.02 -0.02 0.38 -0.75 4.36 3.98 1p7mA23 GLN 93 HB2 0.04 0.24 0.21 -0.04 2.15 2.60 1p7mA23 GLN 93 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 1p7mA23 GLN 93 HG2 0.03 -0.09 0.06 -0.04 2.40 2.35 1p7mA23 GLN 93 HG3 0.04 0.19 0.11 -0.04 2.39 2.69 1p7mA23 GLN 93 HE21 0.04 -0.05 -0.00 -0.04 6.97 6.92 1p7mA23 GLN 93 HE22 0.04 0.13 0.08 -0.04 7.69 7.90 1p7mA23 ALA 94 H -0.02 0.37 -0.40 -0.55 8.40 7.81 1p7mA23 ALA 94 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 1p7mA23 ALA 94 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1p7mA23 ILE 95 H -0.08 0.39 -0.20 -0.55 8.25 7.81 1p7mA23 ILE 95 HA -0.12 0.03 0.43 -0.75 4.18 3.76 1p7mA23 ILE 95 HB -0.07 0.12 0.16 -0.04 1.89 2.06 1p7mA23 ILE 95 HG12 -0.11 0.16 0.12 -0.04 1.49 1.61 1p7mA23 ILE 95 HG13 -0.07 -0.06 0.01 -0.04 1.21 1.05 1p7mA23 ILE 95 HG23 -0.28 -0.02 -0.02 -0.04 0.93 0.56 1p7mA23 ILE 95 HD13 -0.20 -0.01 -0.03 -0.04 0.88 0.60 1p7mA23 ILE 96 H -0.03 0.45 -0.13 -0.55 8.25 7.99 1p7mA23 ILE 96 HA -0.02 0.03 0.35 -0.75 4.18 3.78 1p7mA23 ILE 96 HB -0.01 0.05 0.16 -0.04 1.89 2.05 1p7mA23 ILE 96 HG12 0.04 0.12 0.04 -0.04 1.49 1.65 1p7mA23 ILE 96 HG13 0.05 -0.01 -0.04 -0.04 1.21 1.17 1p7mA23 ILE 96 HG23 0.01 0.04 0.08 -0.04 0.93 1.02 1p7mA23 ILE 96 HD13 0.12 -0.02 -0.03 -0.04 0.88 0.90 1p7mA23 GLY 97 H -0.07 0.51 -0.20 -0.55 8.43 8.12 1p7mA23 GLY 97 HA2 -0.09 -0.03 0.47 -0.51 4.01 3.84 1p7mA23 GLY 97 HA3 -0.11 0.07 0.36 -0.51 4.01 3.82 1p7mA23 ASN 98 H -0.22 0.49 -0.25 -0.55 8.53 8.00 1p7mA23 ASN 98 HA -1.41 0.02 0.38 -0.75 4.76 3.00 1p7mA23 ASN 98 HB2 -0.14 0.20 0.21 -0.04 2.88 3.11 1p7mA23 ASN 98 HB3 -0.02 -0.07 0.04 -0.04 2.79 2.70 1p7mA23 ASN 98 HD21 0.02 -0.02 -0.14 -0.04 7.03 6.85 1p7mA23 ASN 98 HD22 -0.04 -0.08 0.05 -0.04 7.74 7.63 1p7mA23 ALA 99 H -0.13 0.46 -0.29 -0.55 8.40 7.89 1p7mA23 ALA 99 HA -0.03 -0.01 0.47 -0.75 4.34 4.02 1p7mA23 ALA 99 HB3 -0.04 0.06 0.09 -0.04 1.41 1.48 1p7mA23 ARG 100 H -0.08 0.48 -0.01 -0.55 8.46 8.29 1p7mA23 ARG 100 HA -0.02 -0.05 0.47 -0.75 4.34 3.99 1p7mA23 ARG 100 HB2 -0.07 0.13 0.22 -0.04 1.90 2.14 1p7mA23 ARG 100 HB3 -0.04 -0.05 0.09 -0.04 1.80 1.77 1p7mA23 ARG 100 HG2 -0.02 -0.07 0.10 -0.04 1.67 1.64 1p7mA23 ARG 100 HG3 -0.04 0.12 0.19 -0.04 1.67 1.90 1p7mA23 ARG 100 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 1p7mA23 ARG 100 HD3 -0.03 -0.06 0.05 -0.04 3.22 3.14 1p7mA23 ALA 101 H -0.17 0.81 -0.15 -0.55 8.40 8.34 1p7mA23 ALA 101 HA -0.03 0.08 0.50 -0.75 4.34 4.13 1p7mA23 ALA 101 HB3 -0.26 0.01 -0.07 -0.04 1.41 1.05 1p7mA23 TYR 102 H 0.10 0.43 -0.43 -0.55 8.29 7.84 1p7mA23 TYR 102 HA 0.22 0.01 0.48 -0.75 4.56 4.52 1p7mA23 TYR 102 HB2 -0.01 0.13 0.19 -0.04 3.06 3.33 1p7mA23 TYR 102 HB3 -0.09 0.10 0.19 -0.04 2.98 3.13 1p7mA23 TYR 102 HD2 -0.14 0.05 -0.07 -0.04 7.15 6.95 1p7mA23 TYR 102 HE2 -0.09 -0.04 -0.00 -0.04 6.85 6.68 1p7mA23 LEU 103 H 0.09 0.51 -0.15 -0.55 8.37 8.27 1p7mA23 LEU 103 HA 0.01 -0.07 0.43 -0.75 4.35 3.96 1p7mA23 LEU 103 HB2 0.01 0.29 0.24 -0.04 1.64 2.14 1p7mA23 LEU 103 HB3 0.00 -0.04 0.04 -0.04 1.64 1.59 1p7mA23 LEU 103 HG 0.06 -0.08 0.07 -0.04 1.64 1.64 1p7mA23 LEU 103 HD13 0.06 -0.03 0.01 -0.04 0.93 0.92 1p7mA23 LEU 103 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 1p7mA23 GLN 104 H -0.02 0.41 -0.48 -0.55 8.47 7.83 1p7mA23 GLN 104 HA -0.04 -0.04 0.40 -0.75 4.36 3.93 1p7mA23 GLN 104 HB2 -0.02 0.33 0.25 -0.04 2.15 2.66 1p7mA23 GLN 104 HB3 -0.04 -0.07 0.08 -0.04 2.02 1.95 1p7mA23 GLN 104 HG2 -0.03 0.17 0.11 -0.04 2.40 2.61 1p7mA23 GLN 104 HG3 -0.03 0.13 0.05 -0.04 2.39 2.50 1p7mA23 GLN 104 HE21 -0.03 0.08 0.00 -0.04 6.97 6.98 1p7mA23 GLN 104 HE22 -0.02 -0.06 -0.00 -0.04 7.69 7.56 1p7mA23 MET 105 H -0.14 0.47 -0.37 -0.55 8.47 7.88 1p7mA23 MET 105 HA -0.16 0.05 0.44 -0.75 4.52 4.09 1p7mA23 MET 105 HB2 -0.52 0.06 0.17 -0.04 2.15 1.81 1p7mA23 MET 105 HB3 -0.23 0.18 0.07 -0.04 2.03 2.01 1p7mA23 MET 105 HG2 -0.10 0.29 0.22 -0.04 2.63 3.01 1p7mA23 MET 105 HG3 -0.05 -0.15 0.08 -0.04 2.56 2.40 1p7mA23 MET 105 HE3 -0.70 0.02 -0.05 -0.04 2.10 1.32 1p7mA23 GLU 106 H -0.19 0.40 -0.14 -0.55 8.60 8.12 1p7mA23 GLU 106 HA -0.05 -0.01 0.45 -0.75 4.29 3.93 1p7mA23 GLU 106 HB2 -0.03 0.13 0.19 -0.04 2.09 2.33 1p7mA23 GLU 106 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 1p7mA23 GLU 106 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1p7mA23 GLU 106 HG3 -0.22 0.11 0.02 -0.04 2.34 2.22 1p7mA23 GLN 107 H -0.05 0.87 0.00 -0.55 8.47 8.75 1p7mA23 GLN 107 HA -0.02 -0.03 0.36 -0.75 4.36 3.92 1p7mA23 GLN 107 HB2 -0.04 0.14 0.13 -0.04 2.15 2.34 1p7mA23 GLN 107 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.97 1p7mA23 GLN 107 HG2 -0.02 -0.02 0.06 -0.04 2.40 2.38 1p7mA23 GLN 107 HG3 -0.02 -0.03 -0.16 -0.04 2.39 2.13 1p7mA23 GLN 107 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1p7mA23 GLN 107 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1p7mA23 ASN 108 H -0.06 0.22 -0.89 -0.55 8.53 7.25 1p7mA23 ASN 108 HA -0.03 0.09 0.71 -0.75 4.76 4.78 1p7mA23 ASN 108 HB2 -0.06 0.06 0.06 -0.04 2.88 2.91 1p7mA23 ASN 108 HB3 -0.07 0.02 0.08 -0.04 2.79 2.77 1p7mA23 ASN 108 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 1p7mA23 ASN 108 HD22 -0.03 -0.07 0.03 -0.04 7.74 7.64 1p7mA23 GLY 109 H -0.03 0.20 -0.35 -0.55 8.43 7.70 1p7mA23 GLY 109 HA2 0.00 -0.08 0.37 -0.51 4.01 3.78 1p7mA23 GLY 109 HA3 0.00 0.01 0.45 -0.51 4.01 3.96 1p7mA23 GLU 110 H -0.04 0.68 -0.13 -0.55 8.60 8.55 1p7mA23 GLU 110 HA 0.03 0.17 0.90 -0.75 4.29 4.64 1p7mA23 GLU 110 HB2 -0.09 -0.01 0.13 -0.04 2.09 2.08 1p7mA23 GLU 110 HB3 0.00 -0.07 0.01 -0.04 1.99 1.89 1p7mA23 GLU 110 HG2 -0.03 0.19 -0.42 -0.04 2.34 2.04 1p7mA23 GLU 110 HG3 -0.04 -0.06 -0.06 -0.04 2.34 2.14 1p7mA23 PRO 111 HA 0.15 0.07 0.31 -0.51 4.44 4.46 1p7mA23 PRO 111 HB2 0.23 -0.25 0.00 -0.04 2.28 2.22 1p7mA23 PRO 111 HB3 0.25 0.01 0.11 -0.04 2.02 2.34 1p7mA23 PRO 111 HG2 0.14 0.06 0.06 -0.04 2.03 2.24 1p7mA23 PRO 111 HG3 0.13 0.08 0.02 -0.04 2.03 2.21 1p7mA23 PRO 111 HD2 0.10 0.07 0.18 -0.04 3.68 4.00 1p7mA23 PRO 111 HD3 0.07 0.41 -0.06 -0.04 3.65 4.03 1p7mA23 PHE 112 H 0.52 0.14 0.17 -0.55 8.34 8.61 1p7mA23 PHE 112 HA 0.47 0.18 0.43 -0.75 4.62 4.94 1p7mA23 PHE 112 HB2 0.58 -0.02 0.18 -0.04 3.15 3.85 1p7mA23 PHE 112 HB3 0.43 0.03 -0.05 -0.04 3.06 3.43 1p7mA23 PHE 112 HD2 0.22 -0.03 -0.02 -0.04 7.28 7.40 1p7mA23 PHE 112 HE2 -0.19 0.03 -0.04 -0.04 7.38 7.14 1p7mA23 PHE 112 HZ -0.81 0.04 -0.03 -0.04 7.32 6.48 1p7mA23 ALA 113 H 0.44 0.02 -0.11 -0.55 8.40 8.20 1p7mA23 ALA 113 HA 0.16 0.12 0.34 -0.75 4.34 4.20 1p7mA23 ALA 113 HB3 0.31 0.04 -0.11 -0.04 1.41 1.61 1p7mA23 ASP 114 H 0.26 0.00 -0.56 -0.55 8.40 7.55 1p7mA23 ASP 114 HA 0.17 0.10 0.40 -0.75 4.63 4.54 1p7mA23 ASP 114 HB2 0.17 -0.08 0.06 -0.04 2.71 2.81 1p7mA23 ASP 114 HB3 0.16 0.09 0.03 -0.04 2.70 2.95 1p7mA23 PHE 115 H 0.32 0.44 -0.13 -0.55 8.34 8.42 1p7mA23 PHE 115 HA -0.09 0.07 0.40 -0.75 4.62 4.25 1p7mA23 PHE 115 HB2 -0.09 -0.00 0.03 -0.04 3.15 3.04 1p7mA23 PHE 115 HB3 -0.08 0.10 0.05 -0.04 3.06 3.08 1p7mA23 PHE 115 HD2 0.00 0.06 -0.01 -0.04 7.28 7.29 1p7mA23 PHE 115 HE2 -0.41 -0.07 0.03 -0.04 7.38 6.89 1p7mA23 PHE 115 HZ -0.37 -0.02 -0.02 -0.04 7.32 6.87 1p7mA23 VAL 116 H -1.06 0.39 -0.25 -0.55 8.24 6.77 1p7mA23 VAL 116 HA -0.67 0.03 0.42 -0.75 4.13 3.17 1p7mA23 VAL 116 HB -1.00 0.08 0.09 -0.04 2.12 1.24 1p7mA23 VAL 116 HG13 -0.34 -0.00 -0.02 -0.04 0.97 0.57 1p7mA23 VAL 116 HG23 -0.17 -0.02 -0.07 -0.04 0.95 0.65 1p7mA23 TRP 117 H -0.16 0.43 -0.22 -0.55 7.97 7.47 1p7mA23 TRP 117 HA -0.19 0.03 0.29 -0.75 4.62 4.00 1p7mA23 TRP 117 HB2 -0.40 0.26 0.17 -0.04 3.23 3.22 1p7mA23 TRP 117 HB3 -0.97 -0.05 -0.02 -0.04 3.23 2.15 1p7mA23 TRP 117 HD1 -0.06 0.07 0.03 -0.04 7.22 7.22 1p7mA23 TRP 117 HE1 -0.02 0.06 0.06 -0.04 10.20 10.26 1p7mA23 TRP 117 HE3 -0.09 -0.11 -0.11 -0.04 7.59 7.23 1p7mA23 TRP 117 HZ2 -0.02 -0.21 -0.02 -0.04 7.44 7.14 1p7mA23 TRP 117 HZ3 -0.00 0.12 -0.59 -0.04 7.13 6.61 1p7mA23 TRP 117 HH2 -0.01 0.11 -0.19 -0.04 7.19 7.06 1p7mA23 SER 118 H -0.13 0.23 -0.92 -0.55 8.46 7.09 1p7mA23 SER 118 HA -0.01 -0.00 0.42 -0.75 4.49 4.14 1p7mA23 SER 118 HB2 -0.08 0.10 0.13 -0.04 3.95 4.06 1p7mA23 SER 118 HB3 -0.34 0.16 0.15 -0.04 3.93 3.86 1p7mA23 PHE 119 H -0.13 0.44 -0.02 -0.55 8.34 8.07 1p7mA23 PHE 119 HA 0.02 0.03 0.43 -0.75 4.62 4.35 1p7mA23 PHE 119 HB2 -0.09 0.13 0.16 -0.04 3.15 3.31 1p7mA23 PHE 119 HB3 -0.01 -0.15 0.05 -0.04 3.06 2.91 1p7mA23 PHE 119 HD2 -0.02 -0.00 0.01 -0.04 7.28 7.23 1p7mA23 PHE 119 HE2 0.17 -0.02 -0.06 -0.04 7.38 7.43 1p7mA23 PHE 119 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 1p7mA23 VAL 120 H 0.08 0.35 -0.42 -0.55 8.24 7.71 1p7mA23 VAL 120 HA 0.10 0.05 0.59 -0.75 4.13 4.12 1p7mA23 VAL 120 HB 0.15 0.02 0.03 -0.04 2.12 2.29 1p7mA23 VAL 120 HG13 0.07 0.00 0.09 -0.04 0.97 1.10 1p7mA23 VAL 120 HG23 -0.10 -0.02 -0.11 -0.04 0.95 0.69 1p7mA23 ASN 121 H 0.11 0.35 -0.82 -0.55 8.53 7.63 1p7mA23 ASN 121 HA 0.10 0.03 0.31 -0.75 4.76 4.44 1p7mA23 ASN 121 HB2 0.11 0.22 0.01 -0.04 2.88 3.18 1p7mA23 ASN 121 HB3 0.09 -0.07 0.17 -0.04 2.79 2.94 1p7mA23 ASN 121 HD21 0.07 0.00 -0.05 -0.04 7.03 7.01 1p7mA23 ASN 121 HD22 0.07 -0.06 -0.03 -0.04 7.74 7.67 1p7mA23 HIS 122 H 0.18 0.78 0.01 -0.55 8.41 8.84 1p7mA23 HIS 122 HA 0.25 -0.09 0.24 -0.75 4.63 4.28 1p7mA23 HIS 122 HB2 0.01 -0.07 -0.39 -0.04 3.26 2.78 1p7mA23 HIS 122 HB3 -0.08 0.00 0.14 -0.04 3.20 3.21 1p7mA23 HIS 122 HD2 -0.55 0.00 0.03 -0.04 6.97 6.40 1p7mA23 HIS 122 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 1p7mA23 GLN 123 H 0.32 0.35 -0.85 -0.55 8.47 7.75 1p7mA23 GLN 123 HA 0.08 0.07 0.81 -0.75 4.36 4.57 1p7mA23 GLN 123 HB2 0.07 -0.11 0.12 -0.04 2.15 2.19 1p7mA23 GLN 123 HB3 0.10 0.16 -0.09 -0.04 2.02 2.15 1p7mA23 GLN 123 HG2 0.14 0.17 -0.05 -0.04 2.40 2.62 1p7mA23 GLN 123 HG3 0.11 0.19 -0.23 -0.04 2.39 2.42 1p7mA23 GLN 123 HE21 0.07 0.06 0.01 -0.04 6.97 7.06 1p7mA23 GLN 123 HE22 0.05 -0.11 0.01 -0.04 7.69 7.60 1p7mA23 PRO 124 HA 0.26 0.23 0.53 -0.51 4.44 4.95 1p7mA23 PRO 124 HB2 0.12 -0.02 -0.09 -0.04 2.28 2.24 1p7mA23 PRO 124 HB3 0.21 0.08 0.04 -0.04 2.02 2.30 1p7mA23 PRO 124 HG2 0.09 -0.03 0.04 -0.04 2.03 2.09 1p7mA23 PRO 124 HG3 0.09 0.01 0.04 -0.04 2.03 2.13 1p7mA23 PRO 124 HD2 0.09 0.07 0.23 -0.04 3.68 4.03 1p7mA23 PRO 124 HD3 0.10 0.12 0.16 -0.04 3.65 3.98 1p7mA23 GLN 125 H 0.09 0.68 0.45 -0.55 8.47 9.14 1p7mA23 GLN 125 HA 0.08 0.14 0.92 -0.75 4.36 4.74 1p7mA23 GLN 125 HB2 0.06 0.06 0.02 -0.04 2.15 2.25 1p7mA23 GLN 125 HB3 0.05 -0.07 0.11 -0.04 2.02 2.07 1p7mA23 GLN 125 HG2 0.06 0.02 0.05 -0.04 2.40 2.49 1p7mA23 GLN 125 HG3 0.05 -0.09 -0.04 -0.04 2.39 2.28 1p7mA23 GLN 125 HE21 0.05 -0.06 -0.04 -0.04 6.97 6.88 1p7mA23 GLN 125 HE22 0.05 0.06 -0.51 -0.04 7.69 7.25 1p7mA23 MET 126 H 0.06 0.16 0.13 -0.55 8.47 8.28 1p7mA23 MET 126 HA 0.07 0.16 0.77 -0.75 4.52 4.77 1p7mA23 MET 126 HB2 0.05 -0.04 0.15 -0.04 2.15 2.26 1p7mA23 MET 126 HB3 0.05 0.02 -0.05 -0.04 2.03 2.02 1p7mA23 MET 126 HG2 0.07 0.04 -0.11 -0.04 2.63 2.59 1p7mA23 MET 126 HG3 0.06 0.03 -0.06 -0.04 2.56 2.55 1p7mA23 MET 126 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 1p7mA23 THR 127 H 0.07 0.68 0.33 -0.55 8.28 8.81 1p7mA23 THR 127 HA 0.05 -0.00 0.70 -0.75 4.39 4.39 1p7mA23 THR 127 HB 0.09 0.34 0.24 -0.04 4.32 4.94 1p7mA23 THR 127 HG23 0.06 -0.04 -0.05 -0.04 1.22 1.15 1p7mA23 GLN 128 H 0.03 0.19 0.17 -0.55 8.47 8.31 1p7mA23 GLN 128 HA 0.00 0.16 0.61 -0.75 4.36 4.38 1p7mA23 GLN 128 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1p7mA23 GLN 128 HB3 0.01 -0.02 0.13 -0.04 2.02 2.09 1p7mA23 GLN 128 HG2 0.02 0.01 -0.11 -0.04 2.40 2.28 1p7mA23 GLN 128 HG3 0.03 0.10 -0.08 -0.04 2.39 2.39 1p7mA23 GLN 128 HE21 0.03 0.07 0.01 -0.04 6.97 7.03 1p7mA23 GLN 128 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1p7mA23 ALA 129 H 0.02 0.02 -0.54 -0.55 8.40 7.35 1p7mA23 ALA 129 HA -0.00 -0.00 0.42 -0.75 4.34 4.00 1p7mA23 ALA 129 HB3 0.02 0.04 -0.18 -0.04 1.41 1.24 1p7mA23 THR 130 H -0.02 0.05 0.17 -0.55 8.28 7.93 1p7mA23 THR 130 HA -0.04 0.31 0.58 -0.75 4.39 4.49 1p7mA23 THR 130 HB -0.03 0.03 0.09 -0.04 4.32 4.37 1p7mA23 THR 130 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 1p7mA23 THR 131 H -0.02 0.02 0.02 -0.55 8.28 7.76 1p7mA23 THR 131 HA -0.05 0.25 0.83 -0.75 4.39 4.67 1p7mA23 THR 131 HB -0.06 -0.08 0.12 -0.04 4.32 4.26 1p7mA23 THR 131 HG23 -0.04 0.11 -0.21 -0.04 1.22 1.04 1p7mA23 LEU 132 H -0.08 0.16 0.12 -0.55 8.37 8.02 1p7mA23 LEU 132 HA -0.02 0.19 0.36 -0.75 4.35 4.13 1p7mA23 LEU 132 HB2 -0.18 -0.04 0.07 -0.04 1.64 1.45 1p7mA23 LEU 132 HB3 -0.20 0.07 0.00 -0.04 1.64 1.47 1p7mA23 LEU 132 HG -0.12 -0.07 0.07 -0.04 1.64 1.48 1p7mA23 LEU 132 HD13 -0.45 -0.01 -0.11 -0.04 0.93 0.32 1p7mA23 LEU 132 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 1p7mA23 SER 133 H -0.08 0.03 -0.17 -0.55 8.46 7.69 1p7mA23 SER 133 HA -0.08 0.11 0.38 -0.75 4.49 4.15 1p7mA23 SER 133 HB2 -0.07 -0.02 0.08 -0.04 3.95 3.89 1p7mA23 SER 133 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.80 1p7mA23 GLU 134 H -0.04 0.02 -0.51 -0.55 8.60 7.53 1p7mA23 GLU 134 HA -0.02 0.10 0.49 -0.75 4.29 4.10 1p7mA23 GLU 134 HB2 -0.02 -0.10 0.13 -0.04 2.09 2.06 1p7mA23 GLU 134 HB3 -0.01 0.02 0.18 -0.04 1.99 2.14 1p7mA23 GLU 134 HG2 -0.03 -0.09 -0.03 -0.04 2.34 2.15 1p7mA23 GLU 134 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1p7mA23 ILE 135 H -0.02 0.36 -0.74 -0.55 8.25 7.30 1p7mA23 ILE 135 HA 0.04 0.09 0.77 -0.75 4.18 4.32 1p7mA23 ILE 135 HB 0.04 -0.04 0.15 -0.04 1.89 2.00 1p7mA23 ILE 135 HG12 0.19 -0.01 0.02 -0.04 1.49 1.64 1p7mA23 ILE 135 HG13 0.09 -0.06 0.03 -0.04 1.21 1.23 1p7mA23 ILE 135 HG23 0.12 0.01 -0.17 -0.04 0.93 0.85 1p7mA23 ILE 135 HD13 0.14 -0.02 -0.02 -0.04 0.88 0.94 1p7mA23 PRO 136 HA -0.02 0.06 0.42 -0.51 4.44 4.38 1p7mA23 PRO 136 HB2 0.05 -0.13 -0.12 -0.04 2.28 2.04 1p7mA23 PRO 136 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 1p7mA23 PRO 136 HG2 0.11 0.01 0.05 -0.04 2.03 2.16 1p7mA23 PRO 136 HG3 0.06 0.05 0.06 -0.04 2.03 2.15 1p7mA23 PRO 136 HD2 0.10 0.12 0.21 -0.04 3.68 4.07 1p7mA23 PRO 136 HD3 0.05 0.19 0.22 -0.04 3.65 4.07 1p7mA23 THR 137 H -0.09 0.12 0.15 -0.55 8.28 7.91 1p7mA23 THR 137 HA -0.61 0.22 0.81 -0.75 4.39 4.05 1p7mA23 THR 137 HB -0.46 0.12 -0.08 -0.04 4.32 3.85 1p7mA23 THR 137 HG23 -0.13 0.01 -0.06 -0.04 1.22 1.00 1p7mA23 SER 138 H -0.03 0.03 -0.09 -0.55 8.46 7.83 1p7mA23 SER 138 HA 0.02 0.10 0.58 -0.75 4.49 4.43 1p7mA23 SER 138 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1p7mA23 SER 138 HB3 -0.03 0.07 -0.19 -0.04 3.93 3.74 1p7mA23 THR 139 H 0.04 0.11 0.01 -0.55 8.28 7.90 1p7mA23 THR 139 HA 0.01 0.32 0.89 -0.75 4.39 4.86 1p7mA23 THR 139 HB 0.03 -0.07 0.04 -0.04 4.32 4.28 1p7mA23 THR 139 HG23 0.03 0.05 -0.00 -0.04 1.22 1.25 1p7mA23 PRO 140 HA -0.03 0.08 0.36 -0.51 4.44 4.34 1p7mA23 PRO 140 HB2 0.03 0.10 0.05 -0.04 2.28 2.42 1p7mA23 PRO 140 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1p7mA23 PRO 140 HG2 0.03 0.11 0.11 -0.04 2.03 2.24 1p7mA23 PRO 140 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1p7mA23 PRO 140 HD2 0.02 0.13 0.22 -0.04 3.68 4.01 1p7mA23 PRO 140 HD3 0.01 0.20 0.24 -0.04 3.65 4.06 1p7mA23 ALA 141 H -0.00 0.15 -0.22 -0.55 8.40 7.78 1p7mA23 ALA 141 HA -0.17 0.14 0.43 -0.75 4.34 3.98 1p7mA23 ALA 141 HB3 0.03 0.06 -0.09 -0.04 1.41 1.37 1p7mA23 SER 142 H -0.02 0.01 -0.31 -0.55 8.46 7.60 1p7mA23 SER 142 HA -0.02 0.13 0.32 -0.75 4.49 4.16 1p7mA23 SER 142 HB2 0.08 0.05 -0.17 -0.04 3.95 3.87 1p7mA23 SER 142 HB3 0.07 0.01 -0.03 -0.04 3.93 3.94 1p7mA23 ASP 143 H -0.06 0.85 -0.06 -0.55 8.40 8.58 1p7mA23 ASP 143 HA -0.05 -0.01 0.42 -0.75 4.63 4.23 1p7mA23 ASP 143 HB2 -0.03 0.01 -0.05 -0.04 2.71 2.60 1p7mA23 ASP 143 HB3 -0.07 0.07 0.02 -0.04 2.70 2.69 1p7mA23 ALA 144 H -0.25 0.59 -0.22 -0.55 8.40 7.98 1p7mA23 ALA 144 HA -0.22 0.00 0.44 -0.75 4.34 3.81 1p7mA23 ALA 144 HB3 -1.06 0.07 0.10 -0.04 1.41 0.48 1p7mA23 LEU 145 H -0.33 0.39 -0.42 -0.55 8.37 7.46 1p7mA23 LEU 145 HA 0.03 0.03 0.45 -0.75 4.35 4.11 1p7mA23 LEU 145 HB2 -0.12 0.26 0.20 -0.04 1.64 1.94 1p7mA23 LEU 145 HB3 -0.04 -0.00 0.08 -0.04 1.64 1.63 1p7mA23 LEU 145 HG 0.13 -0.05 0.04 -0.04 1.64 1.71 1p7mA23 LEU 145 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1p7mA23 LEU 145 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1p7mA23 SER 146 H -0.08 0.45 -0.13 -0.55 8.46 8.16 1p7mA23 SER 146 HA -0.03 0.11 0.43 -0.75 4.49 4.25 1p7mA23 SER 146 HB2 -0.03 -0.02 0.00 -0.04 3.95 3.86 1p7mA23 SER 146 HB3 -0.01 0.11 -0.01 -0.04 3.93 3.98 1p7mA23 LYS 147 H -0.06 0.43 -0.10 -0.55 8.42 8.14 1p7mA23 LYS 147 HA -0.02 0.03 0.42 -0.75 4.32 3.99 1p7mA23 LYS 147 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.85 1p7mA23 LYS 147 HB3 -0.03 -0.00 0.11 -0.04 1.79 1.83 1p7mA23 LYS 147 HG2 -0.06 0.10 0.15 -0.04 1.46 1.61 1p7mA23 LYS 147 HG3 -0.00 0.04 -0.21 -0.04 1.46 1.24 1p7mA23 LYS 147 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1p7mA23 LYS 147 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1p7mA23 LYS 147 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 1p7mA23 LYS 147 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1p7mA23 ALA 148 H -0.04 0.40 -0.36 -0.55 8.40 7.86 1p7mA23 ALA 148 HA -0.03 0.03 0.47 -0.75 4.34 4.06 1p7mA23 ALA 148 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1p7mA23 LEU 149 H -0.08 0.81 0.02 -0.55 8.37 8.58 1p7mA23 LEU 149 HA -0.23 0.00 0.40 -0.75 4.35 3.77 1p7mA23 LEU 149 HB2 -0.07 0.10 0.15 -0.04 1.64 1.77 1p7mA23 LEU 149 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.43 1p7mA23 LEU 149 HG -0.08 0.09 0.13 -0.04 1.64 1.73 1p7mA23 LEU 149 HD13 -0.20 -0.03 -0.07 -0.04 0.93 0.60 1p7mA23 LEU 149 HD23 -0.64 -0.02 -0.01 -0.04 0.89 0.18 1p7mA23 LYS 150 H -0.02 0.58 -0.29 -0.55 8.42 8.13 1p7mA23 LYS 150 HA 0.06 0.17 0.41 -0.75 4.32 4.20 1p7mA23 LYS 150 HB2 0.00 0.07 0.12 -0.04 1.87 2.02 1p7mA23 LYS 150 HB3 -0.01 0.07 0.11 -0.04 1.79 1.92 1p7mA23 LYS 150 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.26 1p7mA23 LYS 150 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 1p7mA23 LYS 150 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 1p7mA23 LYS 150 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1p7mA23 LYS 150 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.83 1p7mA23 LYS 150 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1p7mA23 LYS 151 H -0.03 0.42 -0.38 -0.55 8.42 7.89 1p7mA23 LYS 151 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 1p7mA23 LYS 151 HB2 -0.05 0.22 0.17 -0.04 1.87 2.16 1p7mA23 LYS 151 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.69 1p7mA23 LYS 151 HG2 -0.02 0.01 0.12 -0.04 1.46 1.53 1p7mA23 LYS 151 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 1p7mA23 LYS 151 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1p7mA23 LYS 151 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 1p7mA23 LYS 151 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1p7mA23 LYS 151 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1p7mA23 ARG 152 H -0.03 0.37 -0.35 -0.55 8.46 7.89 1p7mA23 ARG 152 HA -0.03 0.03 0.41 -0.75 4.34 4.00 1p7mA23 ARG 152 HB2 0.18 0.03 0.02 -0.04 1.90 2.09 1p7mA23 ARG 152 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 1p7mA23 ARG 152 HG2 -0.16 0.26 0.14 -0.04 1.67 1.86 1p7mA23 ARG 152 HG3 -0.33 -0.10 -0.01 -0.04 1.67 1.20 1p7mA23 ARG 152 HD2 -0.29 -0.05 -0.06 -0.04 3.22 2.79 1p7mA23 ARG 152 HD3 -0.12 0.01 -0.08 -0.04 3.22 2.99 1p7mA23 GLY 153 H 0.03 0.36 -1.05 -0.55 8.43 7.22 1p7mA23 GLY 153 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1p7mA23 GLY 153 HA3 -0.03 0.03 0.54 -0.51 4.01 4.05 1p7mA23 PHE 154 H 0.17 0.32 -0.12 -0.55 8.34 8.16 1p7mA23 PHE 154 HA 0.04 0.09 0.66 -0.75 4.62 4.66 1p7mA23 PHE 154 HB2 0.02 0.23 -0.02 -0.04 3.15 3.34 1p7mA23 PHE 154 HB3 0.04 -0.07 -0.17 -0.04 3.06 2.82 1p7mA23 PHE 154 HD2 0.08 0.10 -0.14 -0.04 7.28 7.27 1p7mA23 PHE 154 HE2 0.13 -0.02 -0.09 -0.04 7.38 7.36 1p7mA23 PHE 154 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1p7mA23 LYS 155 H 0.04 0.19 0.08 -0.55 8.42 8.18 1p7mA23 LYS 155 HA 0.09 0.10 0.61 -0.75 4.32 4.36 1p7mA23 LYS 155 HB2 0.21 0.04 0.06 -0.04 1.87 2.14 1p7mA23 LYS 155 HB3 0.16 -0.11 0.09 -0.04 1.79 1.89 1p7mA23 LYS 155 HG2 0.03 0.00 -0.11 -0.04 1.46 1.35 1p7mA23 LYS 155 HG3 0.03 0.13 -0.14 -0.04 1.46 1.44 1p7mA23 LYS 155 HD2 0.07 -0.06 -0.01 -0.04 1.69 1.65 1p7mA23 LYS 155 HD3 0.03 0.01 -0.04 -0.04 1.68 1.65 1p7mA23 LYS 155 HE2 0.04 0.09 0.04 -0.04 2.99 3.11 1p7mA23 LYS 155 HE3 0.13 -0.05 0.00 -0.04 2.99 3.03 1p7mA23 PHE 156 H -0.11 0.08 0.10 -0.55 8.34 7.87 1p7mA23 PHE 156 HA 0.03 -0.08 0.38 -0.75 4.62 4.20 1p7mA23 PHE 156 HB2 0.05 0.20 -0.20 -0.04 3.15 3.16 1p7mA23 PHE 156 HB3 0.03 0.04 0.30 -0.04 3.06 3.39 1p7mA23 PHE 156 HD2 0.01 0.05 -0.04 -0.04 7.28 7.26 1p7mA23 PHE 156 HE2 -0.02 0.01 0.00 -0.04 7.38 7.34 1p7mA23 PHE 156 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.19 1p7mA23 VAL 157 H 0.04 0.03 -0.19 -0.55 8.24 7.57 1p7mA23 VAL 157 HA 0.08 0.15 0.63 -0.75 4.13 4.23 1p7mA23 VAL 157 HB 0.14 0.17 -0.45 -0.04 2.12 1.94 1p7mA23 VAL 157 HG13 0.06 0.04 -0.09 -0.04 0.97 0.94 1p7mA23 VAL 157 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.81 1p7mA23 GLY 158 H 0.04 0.11 -0.07 -0.55 8.43 7.96 1p7mA23 GLY 158 HA2 -0.00 0.17 0.39 -0.51 4.01 4.06 1p7mA23 GLY 158 HA3 0.01 0.00 0.37 -0.51 4.01 3.89 1p7mA23 THR 159 H 0.01 0.19 0.17 -0.55 8.28 8.11 1p7mA23 THR 159 HA 0.03 0.14 0.42 -0.75 4.39 4.22 1p7mA23 THR 159 HB 0.02 -0.00 0.11 -0.04 4.32 4.40 1p7mA23 THR 159 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 1p7mA23 THR 160 H 0.07 0.05 -0.22 -0.55 8.28 7.63 1p7mA23 THR 160 HA 0.21 0.17 0.46 -0.75 4.39 4.47 1p7mA23 THR 160 HB 0.19 0.07 0.01 -0.04 4.32 4.56 1p7mA23 THR 160 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 1p7mA23 ILE 161 H 0.11 0.03 -0.50 -0.55 8.25 7.34 1p7mA23 ILE 161 HA 0.14 0.08 0.31 -0.75 4.18 3.95 1p7mA23 ILE 161 HB 0.06 0.18 -0.18 -0.04 1.89 1.91 1p7mA23 ILE 161 HG12 0.09 -0.22 -0.09 -0.04 1.49 1.23 1p7mA23 ILE 161 HG13 0.11 0.03 -0.25 -0.04 1.21 1.06 1p7mA23 ILE 161 HG23 0.08 0.03 -0.12 -0.04 0.93 0.88 1p7mA23 ILE 161 HD13 0.14 0.00 -0.20 -0.04 0.88 0.78 1p7mA23 CYS 162 H 0.08 0.42 -0.31 -0.55 8.50 8.15 1p7mA23 CYS 162 HA 0.06 0.05 0.34 -0.75 4.58 4.28 1p7mA23 CYS 162 HB2 0.06 0.05 0.13 -0.04 2.97 3.16 1p7mA23 CYS 162 HB3 0.02 -0.02 0.13 -0.04 2.97 3.06 1p7mA23 TYR 163 H 0.22 0.53 -0.23 -0.55 8.29 8.26 1p7mA23 TYR 163 HA 0.04 -0.02 0.43 -0.75 4.56 4.25 1p7mA23 TYR 163 HB2 0.04 -0.13 -0.06 -0.04 3.06 2.87 1p7mA23 TYR 163 HB3 0.05 0.16 0.20 -0.04 2.98 3.35 1p7mA23 TYR 163 HD2 0.08 0.05 0.06 -0.04 7.15 7.30 1p7mA23 TYR 163 HE2 0.18 0.00 -0.05 -0.04 6.85 6.95 1p7mA23 SER 164 H 0.10 0.68 -0.08 -0.55 8.46 8.62 1p7mA23 SER 164 HA -0.76 0.03 0.41 -0.75 4.49 3.41 1p7mA23 SER 164 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 1p7mA23 SER 164 HB3 -0.10 -0.06 0.02 -0.04 3.93 3.74 1p7mA23 PHE 165 H 0.09 0.60 -0.30 -0.55 8.34 8.18 1p7mA23 PHE 165 HA -0.12 -0.00 0.32 -0.75 4.62 4.06 1p7mA23 PHE 165 HB2 -0.03 0.10 0.06 -0.04 3.15 3.24 1p7mA23 PHE 165 HB3 -0.05 0.07 0.13 -0.04 3.06 3.16 1p7mA23 PHE 165 HD2 -0.06 0.02 -0.19 -0.04 7.28 7.01 1p7mA23 PHE 165 HE2 -0.05 0.01 -0.04 -0.04 7.38 7.26 1p7mA23 PHE 165 HZ 0.18 -0.05 -0.07 -0.04 7.32 7.34 1p7mA23 MET 166 H 0.02 0.51 -0.18 -0.55 8.47 8.28 1p7mA23 MET 166 HA -0.31 0.02 0.44 -0.75 4.52 3.92 1p7mA23 MET 166 HB2 -0.12 -0.03 -0.05 -0.04 2.15 1.91 1p7mA23 MET 166 HB3 -0.02 0.00 0.03 -0.04 2.03 1.99 1p7mA23 MET 166 HG2 -0.05 0.18 0.24 -0.04 2.63 2.95 1p7mA23 MET 166 HG3 -0.06 0.03 -0.04 -0.04 2.56 2.45 1p7mA23 MET 166 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.93 1p7mA23 GLN 167 H -0.29 0.53 -0.20 -0.55 8.47 7.97 1p7mA23 GLN 167 HA -0.12 0.03 0.40 -0.75 4.36 3.91 1p7mA23 GLN 167 HB2 -0.27 -0.01 0.08 -0.04 2.15 1.91 1p7mA23 GLN 167 HB3 -0.54 0.03 0.16 -0.04 2.02 1.63 1p7mA23 GLN 167 HG2 0.02 0.08 -0.07 -0.04 2.40 2.39 1p7mA23 GLN 167 HG3 0.16 -0.04 -0.06 -0.04 2.39 2.42 1p7mA23 GLN 167 HE21 -0.78 -0.08 -0.10 -0.04 6.97 5.97 1p7mA23 GLN 167 HE22 1.07 -0.02 -0.09 -0.04 7.69 8.60 1p7mA23 ALA 168 H -0.44 0.58 -0.19 -0.55 8.40 7.80 1p7mA23 ALA 168 HA -0.65 0.12 0.56 -0.75 4.34 3.62 1p7mA23 ALA 168 HB3 -0.63 0.01 0.05 -0.04 1.41 0.79 1p7mA23 CYS 169 H -0.48 0.49 -0.14 -0.55 8.50 7.82 1p7mA23 CYS 169 HA -0.39 -0.04 0.37 -0.75 4.58 3.77 1p7mA23 CYS 169 HB2 -0.64 0.01 0.19 -0.04 2.97 2.49 1p7mA23 CYS 169 HB3 -0.57 -0.11 0.00 -0.04 2.97 2.26 1p7mA23 GLY 170 H -0.27 0.20 -0.68 -0.55 8.43 7.13 1p7mA23 GLY 170 HA2 -0.07 0.16 0.04 -0.51 4.01 3.63 1p7mA23 GLY 170 HA3 -0.07 0.44 0.56 -0.51 4.01 4.42 1p7mA23 LEU 171 H -0.31 0.12 -0.10 -0.55 8.37 7.54 1p7mA23 LEU 171 HA -0.39 0.04 0.31 -0.75 4.35 3.56 1p7mA23 LEU 171 HB2 -0.25 0.06 0.07 -0.04 1.64 1.48 1p7mA23 LEU 171 HB3 -0.27 -0.02 -0.02 -0.04 1.64 1.29 1p7mA23 LEU 171 HG -0.60 -0.01 -0.07 -0.04 1.64 0.92 1p7mA23 LEU 171 HD13 -0.35 -0.02 -0.10 -0.04 0.93 0.42 1p7mA23 LEU 171 HD23 -1.56 0.00 -0.15 -0.04 0.89 -0.86 1p7mA23 VAL 172 H -0.08 0.23 -0.17 -0.55 8.24 7.67 1p7mA23 VAL 172 HA 0.05 0.14 1.08 -0.75 4.13 4.64 1p7mA23 VAL 172 HB 0.06 0.01 0.02 -0.04 2.12 2.17 1p7mA23 VAL 172 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 1p7mA23 VAL 172 HG23 0.09 0.02 -0.14 -0.04 0.95 0.88 1p7mA23 ASN 173 H 0.09 0.56 0.33 -0.55 8.53 8.97 1p7mA23 ASN 173 HA 0.17 0.30 0.93 -0.75 4.76 5.41 1p7mA23 ASN 173 HB2 0.11 -0.05 0.03 -0.04 2.88 2.93 1p7mA23 ASN 173 HB3 0.14 -0.09 0.11 -0.04 2.79 2.91 1p7mA23 ASN 173 HD21 0.08 -0.09 -0.07 -0.04 7.03 6.90 1p7mA23 ASN 173 HD22 0.09 0.07 -0.10 -0.04 7.74 7.76 1p7mA23 ASP 174 H 0.14 0.16 0.15 -0.55 8.40 8.31 1p7mA23 ASP 174 HA -0.29 -0.11 0.41 -0.75 4.63 3.89 1p7mA23 ASP 174 HB2 0.08 -0.06 -0.25 -0.04 2.71 2.44 1p7mA23 ASP 174 HB3 0.03 0.17 0.65 -0.04 2.70 3.51 1p7mA23 HIS 175 H -0.52 0.08 0.12 -0.55 8.41 7.55 1p7mA23 HIS 175 HA 0.10 0.14 0.32 -0.75 4.63 4.43 1p7mA23 HIS 175 HB2 -0.12 -0.12 0.07 -0.04 3.26 3.05 1p7mA23 HIS 175 HB3 -0.17 -0.03 0.03 -0.04 3.20 2.99 1p7mA23 HIS 175 HD2 0.24 0.07 -0.03 -0.04 6.97 7.20 1p7mA23 HIS 175 HE1 -0.22 0.03 0.07 -0.04 7.75 7.59 1p7mA23 VAL 176 H -0.15 -0.07 -0.24 -0.55 8.24 7.23 1p7mA23 VAL 176 HA -0.03 0.39 0.43 -0.75 4.13 4.16 1p7mA23 VAL 176 HB -0.06 0.30 0.11 -0.04 2.12 2.43 1p7mA23 VAL 176 HG13 -0.01 -0.07 -0.40 -0.04 0.97 0.44 1p7mA23 VAL 176 HG23 -0.08 -0.04 -0.17 -0.04 0.95 0.62 1p7mA23 VAL 177 H -0.21 0.06 -0.29 -0.55 8.24 7.25 1p7mA23 VAL 177 HA -0.28 -0.06 0.34 -0.75 4.13 3.38 1p7mA23 VAL 177 HB -0.09 0.20 0.11 -0.04 2.12 2.30 1p7mA23 VAL 177 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.76 1p7mA23 VAL 177 HG23 -0.05 0.04 -0.36 -0.04 0.95 0.54 1p7mA23 GLY 178 H -0.72 0.09 0.04 -0.55 8.43 7.29 1p7mA23 GLY 178 HA2 -0.08 0.00 0.25 -0.51 4.01 3.68 1p7mA23 GLY 178 HA3 -0.06 0.09 0.29 -0.51 4.01 3.83 1p7mA23 CYS 179 H -0.41 -0.03 -0.12 -0.55 8.50 7.40 1p7mA23 CYS 179 HA -0.08 0.42 0.70 -0.75 4.58 4.85 1p7mA23 CYS 179 HB2 -0.06 -0.01 -0.07 -0.04 2.97 2.79 1p7mA23 CYS 179 HB3 -0.15 -0.13 -0.11 -0.04 2.97 2.54 1p7mA23 CYS 180 H -0.03 0.53 -0.01 -0.55 8.50 8.44 1p7mA23 CYS 180 HA -0.00 0.10 0.10 -0.75 4.58 4.02 1p7mA23 CYS 180 HB2 -0.03 -0.21 -0.46 -0.04 2.97 2.24 1p7mA23 CYS 180 HB3 0.04 0.04 0.10 -0.04 2.97 3.11 1p7mA23 CYS 181 H 0.10 0.86 0.28 -0.55 8.50 9.20 1p7mA23 CYS 181 HA 0.09 0.06 0.22 -0.75 4.58 4.20 1p7mA23 CYS 181 HB2 0.04 0.22 -0.03 -0.04 2.97 3.16 1p7mA23 CYS 181 HB3 0.05 -0.07 -0.11 -0.04 2.97 2.81 1p7mA23 TYR 182 H 0.31 0.02 -0.00 -0.55 8.29 8.07 1p7mA23 TYR 182 HA -0.03 0.14 0.50 -0.75 4.56 4.42 1p7mA23 TYR 182 HB2 -0.24 0.07 0.18 -0.04 3.06 3.03 1p7mA23 TYR 182 HB3 -0.12 -0.11 0.22 -0.04 2.98 2.94 1p7mA23 TYR 182 HD2 -0.18 -0.04 0.07 -0.04 7.15 6.96 1p7mA23 TYR 182 HE2 -0.06 0.01 0.01 -0.04 6.85 6.77 1p7mA23 PRO 183 HA -0.25 -0.03 0.43 -0.51 4.44 4.08 1p7mA23 PRO 183 HB2 -0.19 0.06 -0.02 -0.04 2.28 2.09 1p7mA23 PRO 183 HB3 -0.13 0.04 0.14 -0.04 2.02 2.02 1p7mA23 PRO 183 HG2 -0.15 0.04 0.11 -0.04 2.03 1.99 1p7mA23 PRO 183 HG3 -0.08 0.09 0.10 -0.04 2.03 2.10 1p7mA23 PRO 183 HD2 -0.05 0.02 0.26 -0.04 3.68 3.88 1p7mA23 PRO 183 HD3 -0.06 0.21 0.23 -0.04 3.65 3.99 1p7mA23 GLY 184 H -0.24 -0.15 0.22 -0.55 8.43 7.71 1p7mA23 GLY 184 HA2 -0.22 0.09 0.35 -0.51 4.01 3.72 1p7mA23 GLY 184 HA3 -0.33 0.08 0.35 -0.51 4.01 3.60 1p7mA23 ASN 185 H -0.13 -0.05 0.21 -0.55 8.53 8.02 1p7mA23 ASN 185 HA -0.04 0.24 0.83 -0.75 4.76 5.04 1p7mA23 ASN 185 HB2 -0.04 -0.03 0.11 -0.04 2.88 2.88 1p7mA23 ASN 185 HB3 -0.02 0.02 -0.00 -0.04 2.79 2.74 1p7mA23 ASN 185 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1p7mA23 ASN 185 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 1p7mA23 LYS 186 H -0.08 -0.18 0.12 -0.55 8.42 7.73 1p7mA23 LYS 186 HA -0.04 0.02 0.33 -0.75 4.32 3.87 1p7mA23 LYS 186 HB2 -0.04 0.09 -0.18 -0.04 1.87 1.70 1p7mA23 LYS 186 HB3 -0.04 0.04 0.13 -0.04 1.79 1.88 1p7mA23 LYS 186 HG2 -0.06 0.06 0.02 -0.04 1.46 1.44 1p7mA23 LYS 186 HG3 -0.09 -0.16 0.10 -0.04 1.46 1.27 1p7mA23 LYS 186 HD2 -0.11 -0.01 -0.13 -0.04 1.69 1.40 1p7mA23 LYS 186 HD3 -0.08 -0.00 -0.39 -0.04 1.68 1.17 1p7mA23 LYS 186 HE2 -0.04 0.04 -0.11 -0.04 2.99 2.84 1p7mA23 LYS 186 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.87 1p7mA23 PRO 187 HA -0.02 0.19 0.28 -0.51 4.44 4.38 1p7mA23 PRO 187 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 1p7mA23 PRO 187 HB3 -0.01 0.04 -0.01 -0.04 2.02 2.00 1p7mA23 PRO 187 HG2 -0.01 0.03 0.01 -0.04 2.03 2.01 1p7mA23 PRO 187 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.98 1p7mA23 PRO 187 HD2 -0.03 0.07 0.05 -0.04 3.68 3.73 1p7mA23 PRO 187 HD3 -0.03 -0.04 -0.32 -0.04 3.65 3.22