============================================================================= 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 1.040 141.963 27.710 -9.359 -99.200 -91.000 TRP6 6 1.020 142.658 25.639 -10.339 -99.200 -91.000 TYR 13 0.840 138.124 26.747 -6.301 -99.200 -91.000 TYR 16 0.840 142.429 24.147 -2.196 -99.200 -91.000 HIS 17 0.900 145.530 31.047 -4.706 -99.200 -91.000 TRP 21 1.040 146.388 24.587 -5.039 -99.200 -91.000 TRP6 21 1.020 144.299 25.124 -6.077 -99.200 -91.000 PHE 32 1.000 142.772 6.549 2.948 -99.200 -91.000 TRP 46 1.040 138.621 22.012 -4.938 -99.200 -91.000 TRP6 46 1.020 140.168 20.541 -3.851 -99.200 -91.000 TYR 56 0.840 134.515 10.562 3.830 -99.200 -91.000 PHE 60 1.000 133.110 7.565 6.528 -99.200 -91.000 HIS 61 0.900 134.045 14.070 13.785 -99.200 -91.000 PHE 63 1.000 139.810 13.927 11.637 -99.200 -91.000 HIS 88 0.900 126.548 8.951 -5.226 -99.200 -91.000 TYR 102 0.840 147.093 4.614 5.286 -99.200 -91.000 PHE 112 1.000 149.229 5.151 0.456 -99.200 -91.000 PHE 115 1.000 153.289 6.485 -4.385 -99.200 -91.000 TRP 117 1.040 157.664 13.812 -1.327 -99.200 -91.000 TRP6 117 1.020 157.815 15.966 -2.373 -99.200 -91.000 PHE 119 1.000 156.044 7.111 -9.883 -99.200 -91.000 HIS 122 0.900 163.103 14.394 -1.110 -99.200 -91.000 PHE 154 1.000 143.847 4.811 -2.421 -99.200 -91.000 PHE 156 1.000 135.261 5.594 -7.467 -99.200 -91.000 TYR 163 0.840 145.870 18.009 -13.411 -99.200 -91.000 PHE 165 1.000 149.196 13.560 -5.092 -99.200 -91.000 HIS 175 0.900 148.886 28.435 -7.271 -99.200 -91.000 TYR 182 0.840 155.605 32.306 -10.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p7mA15 MET 1 HA -0.05 -0.07 0.19 -0.75 4.52 3.84 1p7mA15 MET 1 HB2 -0.04 0.09 -0.00 -0.04 2.15 2.15 1p7mA15 MET 1 HB3 -0.03 -0.01 0.03 -0.04 2.03 1.98 1p7mA15 MET 1 HG2 -0.02 -0.05 0.01 -0.04 2.63 2.53 1p7mA15 MET 1 HG3 -0.03 -0.05 -0.42 -0.04 2.56 2.02 1p7mA15 MET 1 HE3 -0.02 0.03 -0.07 -0.04 2.10 2.01 1p7mA15 GLU 2 H -0.06 0.16 0.05 -0.55 8.60 8.20 1p7mA15 GLU 2 HA -0.05 0.20 0.89 -0.75 4.29 4.57 1p7mA15 GLU 2 HB2 -0.07 0.06 -0.03 -0.04 2.09 2.01 1p7mA15 GLU 2 HB3 -0.09 -0.09 -0.17 -0.04 1.99 1.59 1p7mA15 GLU 2 HG2 -0.05 0.11 0.00 -0.04 2.34 2.37 1p7mA15 GLU 2 HG3 -0.07 0.01 -0.06 -0.04 2.34 2.18 1p7mA15 ARG 3 H -0.06 0.21 0.13 -0.55 8.46 8.18 1p7mA15 ARG 3 HA -0.05 -0.10 0.49 -0.75 4.34 3.93 1p7mA15 ARG 3 HB2 -0.16 -0.08 0.10 -0.04 1.90 1.72 1p7mA15 ARG 3 HB3 -0.20 0.04 0.04 -0.04 1.80 1.63 1p7mA15 ARG 3 HG2 -0.04 0.05 0.04 -0.04 1.67 1.68 1p7mA15 ARG 3 HG3 -0.05 0.00 0.13 -0.04 1.67 1.71 1p7mA15 ARG 3 HD2 -0.03 0.06 -0.00 -0.04 3.22 3.20 1p7mA15 ARG 3 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.05 1p7mA15 CYS 4 H -0.12 0.14 -0.11 -0.55 8.50 7.87 1p7mA15 CYS 4 HA -0.18 0.18 0.37 -0.75 4.58 4.19 1p7mA15 CYS 4 HB2 -0.21 0.02 -0.38 -0.04 2.97 2.36 1p7mA15 CYS 4 HB3 -0.04 -0.21 -0.08 -0.04 2.97 2.60 1p7mA15 GLY 5 H -0.47 0.27 0.07 -0.55 8.43 7.75 1p7mA15 GLY 5 HA2 -0.20 0.13 0.37 -0.51 4.01 3.80 1p7mA15 GLY 5 HA3 -0.39 0.07 0.32 -0.51 4.01 3.50 1p7mA15 TRP 6 H -1.01 0.12 -0.20 -0.55 7.97 6.33 1p7mA15 TRP 6 HA -0.20 0.21 0.70 -0.75 4.62 4.57 1p7mA15 TRP 6 HB2 -1.21 -0.02 0.09 -0.04 3.23 2.04 1p7mA15 TRP 6 HB3 -0.32 0.04 0.04 -0.04 3.23 2.95 1p7mA15 TRP 6 HD1 -0.31 0.02 -0.30 -0.04 7.22 6.59 1p7mA15 TRP 6 HE1 -0.74 0.09 -0.06 -0.04 10.20 9.45 1p7mA15 TRP 6 HE3 -0.02 -0.03 -0.01 -0.04 7.59 7.49 1p7mA15 TRP 6 HZ2 -0.50 0.09 -0.02 -0.04 7.44 6.97 1p7mA15 TRP 6 HZ3 0.12 0.02 -0.01 -0.04 7.13 7.22 1p7mA15 TRP 6 HH2 0.18 0.08 -0.02 -0.04 7.19 7.40 1p7mA15 VAL 7 H 0.06 0.17 -0.57 -0.55 8.24 7.36 1p7mA15 VAL 7 HA 0.15 0.08 0.47 -0.75 4.13 4.08 1p7mA15 VAL 7 HB -0.10 -0.02 0.08 -0.04 2.12 2.03 1p7mA15 VAL 7 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.67 1p7mA15 VAL 7 HG23 -0.34 0.02 -0.16 -0.04 0.95 0.43 1p7mA15 SER 8 H -0.01 0.34 -0.10 -0.55 8.46 8.15 1p7mA15 SER 8 HA 0.02 0.12 0.42 -0.75 4.49 4.30 1p7mA15 SER 8 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 1p7mA15 SER 8 HB3 -0.00 0.04 0.12 -0.04 3.93 4.05 1p7mA15 GLN 9 H 0.08 -0.00 -1.22 -0.55 8.47 6.78 1p7mA15 GLN 9 HA 0.07 0.11 0.53 -0.75 4.36 4.32 1p7mA15 GLN 9 HB2 0.08 0.02 0.10 -0.04 2.15 2.31 1p7mA15 GLN 9 HB3 0.17 0.06 0.16 -0.04 2.02 2.37 1p7mA15 GLN 9 HG2 0.17 -0.01 -0.22 -0.04 2.40 2.30 1p7mA15 GLN 9 HG3 0.11 0.03 0.03 -0.04 2.39 2.51 1p7mA15 GLN 9 HE21 0.12 0.04 0.00 -0.04 6.97 7.10 1p7mA15 GLN 9 HE22 0.18 -0.05 0.01 -0.04 7.69 7.79 1p7mA15 ASP 10 H 0.25 0.23 0.07 -0.55 8.40 8.40 1p7mA15 ASP 10 HA 0.12 0.30 0.82 -0.75 4.63 5.12 1p7mA15 ASP 10 HB2 0.31 -0.05 0.03 -0.04 2.71 2.95 1p7mA15 ASP 10 HB3 0.16 -0.20 0.06 -0.04 2.70 2.67 1p7mA15 PRO 11 HA 0.10 0.15 0.43 -0.51 4.44 4.61 1p7mA15 PRO 11 HB2 0.06 0.05 -0.01 -0.04 2.28 2.34 1p7mA15 PRO 11 HB3 0.06 0.09 0.11 -0.04 2.02 2.24 1p7mA15 PRO 11 HG2 0.06 -0.00 0.10 -0.04 2.03 2.14 1p7mA15 PRO 11 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1p7mA15 PRO 11 HD2 0.09 0.08 0.26 -0.04 3.68 4.06 1p7mA15 PRO 11 HD3 0.08 0.25 0.18 -0.04 3.65 4.12 1p7mA15 LEU 12 H 0.10 0.15 -0.15 -0.55 8.37 7.92 1p7mA15 LEU 12 HA 0.07 0.11 0.41 -0.75 4.35 4.19 1p7mA15 LEU 12 HB2 0.01 -0.04 0.04 -0.04 1.64 1.60 1p7mA15 LEU 12 HB3 -0.01 0.04 0.03 -0.04 1.64 1.65 1p7mA15 LEU 12 HG 0.04 -0.03 0.07 -0.04 1.64 1.68 1p7mA15 LEU 12 HD13 -0.02 0.01 0.00 -0.04 0.93 0.89 1p7mA15 LEU 12 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1p7mA15 TYR 13 H 0.25 0.16 -0.32 -0.55 8.29 7.83 1p7mA15 TYR 13 HA 0.29 0.02 0.39 -0.75 4.56 4.50 1p7mA15 TYR 13 HB2 0.16 0.14 0.23 -0.04 3.06 3.56 1p7mA15 TYR 13 HB3 0.17 -0.02 -0.08 -0.04 2.98 3.02 1p7mA15 TYR 13 HD2 0.13 -0.01 0.03 -0.04 7.15 7.26 1p7mA15 TYR 13 HE2 -0.26 0.00 -0.01 -0.04 6.85 6.55 1p7mA15 ILE 14 H 0.23 0.28 -0.24 -0.55 8.25 7.97 1p7mA15 ILE 14 HA 0.14 -0.01 0.35 -0.75 4.18 3.90 1p7mA15 ILE 14 HB 0.11 0.20 0.20 -0.04 1.89 2.37 1p7mA15 ILE 14 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 1p7mA15 ILE 14 HG13 0.11 0.10 0.12 -0.04 1.21 1.50 1p7mA15 ILE 14 HG23 0.08 -0.00 -0.10 -0.04 0.93 0.86 1p7mA15 ILE 14 HD13 0.06 0.00 -0.02 -0.04 0.88 0.88 1p7mA15 ALA 15 H 0.16 0.34 -0.25 -0.55 8.40 8.10 1p7mA15 ALA 15 HA 0.13 0.08 0.40 -0.75 4.34 4.20 1p7mA15 ALA 15 HB3 0.11 0.02 0.08 -0.04 1.41 1.58 1p7mA15 TYR 16 H 0.29 0.40 -0.08 -0.55 8.29 8.35 1p7mA15 TYR 16 HA 0.10 0.01 0.41 -0.75 4.56 4.33 1p7mA15 TYR 16 HB2 0.10 -0.03 0.10 -0.04 3.06 3.19 1p7mA15 TYR 16 HB3 0.17 0.04 0.18 -0.04 2.98 3.33 1p7mA15 TYR 16 HD2 -0.02 -0.05 0.06 -0.04 7.15 7.11 1p7mA15 TYR 16 HE2 -1.57 -0.03 -0.01 -0.04 6.85 5.20 1p7mA15 HIS 17 H 0.33 0.82 -0.16 -0.55 8.41 8.86 1p7mA15 HIS 17 HA 0.01 0.03 0.44 -0.75 4.63 4.35 1p7mA15 HIS 17 HB2 0.04 -0.10 -0.01 -0.04 3.26 3.15 1p7mA15 HIS 17 HB3 0.09 0.04 0.06 -0.04 3.20 3.34 1p7mA15 HIS 17 HD2 -0.38 -0.10 -0.07 -0.04 6.97 6.38 1p7mA15 HIS 17 HE1 0.05 -0.03 -0.08 -0.04 7.75 7.64 1p7mA15 ASP 18 H 0.24 0.67 -0.14 -0.55 8.40 8.62 1p7mA15 ASP 18 HA 0.21 0.04 0.43 -0.75 4.63 4.55 1p7mA15 ASP 18 HB2 0.14 0.05 0.11 -0.04 2.71 2.97 1p7mA15 ASP 18 HB3 0.11 -0.06 0.10 -0.04 2.70 2.81 1p7mA15 ASN 19 H 0.16 0.19 -0.68 -0.55 8.53 7.66 1p7mA15 ASN 19 HA 0.10 0.06 0.54 -0.75 4.76 4.70 1p7mA15 ASN 19 HB2 0.20 -0.07 0.24 -0.04 2.88 3.21 1p7mA15 ASN 19 HB3 0.12 -0.06 0.05 -0.04 2.79 2.85 1p7mA15 ASN 19 HD21 0.10 -0.12 -0.05 -0.04 7.03 6.93 1p7mA15 ASN 19 HD22 0.10 0.01 -0.05 -0.04 7.74 7.75 1p7mA15 GLU 20 H 0.14 0.01 0.10 -0.55 8.60 8.32 1p7mA15 GLU 20 HA 0.06 0.24 0.67 -0.75 4.29 4.51 1p7mA15 GLU 20 HB2 0.10 -0.07 0.04 -0.04 2.09 2.12 1p7mA15 GLU 20 HB3 0.08 -0.05 -0.04 -0.04 1.99 1.94 1p7mA15 GLU 20 HG2 0.06 0.17 -0.06 -0.04 2.34 2.46 1p7mA15 GLU 20 HG3 0.08 -0.11 -0.62 -0.04 2.34 1.65 1p7mA15 TRP 21 H 0.19 -0.03 0.20 -0.55 7.97 7.79 1p7mA15 TRP 21 HA -0.13 0.06 0.43 -0.75 4.62 4.23 1p7mA15 TRP 21 HB2 -0.58 0.03 0.18 -0.04 3.23 2.82 1p7mA15 TRP 21 HB3 -0.55 0.08 0.19 -0.04 3.23 2.91 1p7mA15 TRP 21 HD1 -0.23 0.16 -0.18 -0.04 7.22 6.93 1p7mA15 TRP 21 HE1 -0.28 0.19 -0.28 -0.04 10.20 9.79 1p7mA15 TRP 21 HE3 -1.33 0.02 -0.17 -0.04 7.59 6.08 1p7mA15 TRP 21 HZ2 -0.56 0.01 -0.07 -0.04 7.44 6.79 1p7mA15 TRP 21 HZ3 -1.06 -0.08 -0.08 -0.04 7.13 5.86 1p7mA15 TRP 21 HH2 -3.33 -0.08 -0.05 -0.04 7.19 3.69 1p7mA15 GLY 22 H 0.19 0.01 -0.01 -0.55 8.43 8.07 1p7mA15 GLY 22 HA2 0.16 0.04 0.43 -0.51 4.01 4.13 1p7mA15 GLY 22 HA3 0.14 0.07 0.78 -0.51 4.01 4.48 1p7mA15 VAL 23 H 0.08 0.32 0.09 -0.55 8.24 8.18 1p7mA15 VAL 23 HA 0.03 0.21 0.89 -0.75 4.13 4.51 1p7mA15 VAL 23 HB 0.02 -0.05 0.15 -0.04 2.12 2.19 1p7mA15 VAL 23 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1p7mA15 VAL 23 HG23 0.04 0.03 -0.01 -0.04 0.95 0.97 1p7mA15 PRO 24 HA 0.07 -0.02 0.51 -0.51 4.44 4.49 1p7mA15 PRO 24 HB2 0.05 0.14 -0.02 -0.04 2.28 2.40 1p7mA15 PRO 24 HB3 0.06 -0.11 0.06 -0.04 2.02 1.99 1p7mA15 PRO 24 HG2 0.02 0.29 -0.45 -0.04 2.03 1.84 1p7mA15 PRO 24 HG3 0.06 -0.07 -0.02 -0.04 2.03 1.96 1p7mA15 PRO 24 HD2 0.09 0.15 -0.18 -0.04 3.68 3.69 1p7mA15 PRO 24 HD3 0.10 -0.13 -0.10 -0.04 3.65 3.48 1p7mA15 GLU 25 H 0.11 -0.02 0.18 -0.55 8.60 8.33 1p7mA15 GLU 25 HA 0.37 0.23 0.59 -0.75 4.29 4.73 1p7mA15 GLU 25 HB2 0.27 0.01 0.05 -0.04 2.09 2.37 1p7mA15 GLU 25 HB3 0.13 0.05 0.07 -0.04 1.99 2.20 1p7mA15 GLU 25 HG2 0.14 -0.07 -0.07 -0.04 2.34 2.30 1p7mA15 GLU 25 HG3 0.24 -0.04 -0.51 -0.04 2.34 1.99 1p7mA15 THR 26 H 0.77 0.17 0.04 -0.55 8.28 8.72 1p7mA15 THR 26 HA 0.08 0.14 0.82 -0.75 4.39 4.67 1p7mA15 THR 26 HB -0.11 -0.04 -0.01 -0.04 4.32 4.11 1p7mA15 THR 26 HG23 -0.78 0.07 -0.21 -0.04 1.22 0.25 1p7mA15 ASP 27 H 0.14 0.18 0.12 -0.55 8.40 8.30 1p7mA15 ASP 27 HA 0.21 0.22 0.65 -0.75 4.63 4.95 1p7mA15 ASP 27 HB2 0.12 0.12 0.12 -0.04 2.71 3.03 1p7mA15 ASP 27 HB3 0.13 -0.27 0.08 -0.04 2.70 2.60 1p7mA15 SER 28 H 0.18 0.24 0.19 -0.55 8.46 8.52 1p7mA15 SER 28 HA 0.28 0.01 0.55 -0.75 4.49 4.58 1p7mA15 SER 28 HB2 0.22 0.09 0.15 -0.04 3.95 4.36 1p7mA15 SER 28 HB3 0.33 -0.05 0.16 -0.04 3.93 4.34 1p7mA15 LYS 29 H 0.16 0.08 -0.01 -0.55 8.42 8.10 1p7mA15 LYS 29 HA 0.15 0.15 0.52 -0.75 4.32 4.38 1p7mA15 LYS 29 HB2 0.09 -0.01 0.08 -0.04 1.87 1.98 1p7mA15 LYS 29 HB3 0.04 0.09 0.04 -0.04 1.79 1.92 1p7mA15 LYS 29 HG2 0.20 0.05 0.02 -0.04 1.46 1.69 1p7mA15 LYS 29 HG3 0.15 -0.12 0.11 -0.04 1.46 1.56 1p7mA15 LYS 29 HD2 0.09 0.02 0.04 -0.04 1.69 1.80 1p7mA15 LYS 29 HD3 0.06 0.07 0.04 -0.04 1.68 1.82 1p7mA15 LYS 29 HE2 0.10 0.01 0.04 -0.04 2.99 3.09 1p7mA15 LYS 29 HE3 0.09 0.06 0.03 -0.04 2.99 3.13 1p7mA15 LYS 30 H 0.10 0.07 -0.17 -0.55 8.42 7.86 1p7mA15 LYS 30 HA 0.03 0.09 0.38 -0.75 4.32 4.06 1p7mA15 LYS 30 HB2 0.08 0.04 0.03 -0.04 1.87 1.97 1p7mA15 LYS 30 HB3 0.04 0.08 0.04 -0.04 1.79 1.91 1p7mA15 LYS 30 HG2 0.06 0.05 0.04 -0.04 1.46 1.56 1p7mA15 LYS 30 HG3 0.09 -0.17 0.08 -0.04 1.46 1.42 1p7mA15 LYS 30 HD2 0.08 0.05 0.08 -0.04 1.69 1.86 1p7mA15 LYS 30 HD3 0.05 0.06 0.03 -0.04 1.68 1.78 1p7mA15 LYS 30 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 1p7mA15 LYS 30 HE3 0.08 -0.09 0.03 -0.04 2.99 2.97 1p7mA15 LEU 31 H 0.09 0.23 -0.45 -0.55 8.37 7.68 1p7mA15 LEU 31 HA 0.07 0.05 0.35 -0.75 4.35 4.05 1p7mA15 LEU 31 HB2 -0.06 0.07 -0.07 -0.04 1.64 1.54 1p7mA15 LEU 31 HB3 -0.12 0.02 0.00 -0.04 1.64 1.51 1p7mA15 LEU 31 HG 0.13 0.03 0.03 -0.04 1.64 1.79 1p7mA15 LEU 31 HD13 0.13 -0.06 -0.25 -0.04 0.93 0.71 1p7mA15 LEU 31 HD23 0.17 -0.08 -0.05 -0.04 0.89 0.88 1p7mA15 PHE 32 H 0.04 0.24 -0.39 -0.55 8.34 7.68 1p7mA15 PHE 32 HA -0.16 0.08 0.38 -0.75 4.62 4.17 1p7mA15 PHE 32 HB2 -0.23 0.01 0.13 -0.04 3.15 3.03 1p7mA15 PHE 32 HB3 -0.21 0.11 0.16 -0.04 3.06 3.07 1p7mA15 PHE 32 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 1p7mA15 PHE 32 HE2 -0.13 0.09 -0.29 -0.04 7.38 7.01 1p7mA15 PHE 32 HZ -0.11 0.04 -0.12 -0.04 7.32 7.09 1p7mA15 GLU 33 H 0.04 0.34 -0.14 -0.55 8.60 8.30 1p7mA15 GLU 33 HA -0.21 0.05 0.47 -0.75 4.29 3.84 1p7mA15 GLU 33 HB2 -0.07 0.06 0.11 -0.04 2.09 2.14 1p7mA15 GLU 33 HB3 -0.15 -0.01 0.04 -0.04 1.99 1.82 1p7mA15 GLU 33 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1p7mA15 GLU 33 HG3 0.04 0.16 0.07 -0.04 2.34 2.56 1p7mA15 MET 34 H -0.07 0.82 -0.06 -0.55 8.47 8.61 1p7mA15 MET 34 HA -0.10 -0.00 0.41 -0.75 4.52 4.07 1p7mA15 MET 34 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 1p7mA15 MET 34 HB3 0.06 0.01 0.12 -0.04 2.03 2.18 1p7mA15 MET 34 HG2 0.16 0.03 -0.04 -0.04 2.63 2.74 1p7mA15 MET 34 HG3 0.09 -0.03 -0.19 -0.04 2.56 2.38 1p7mA15 MET 34 HE3 -0.05 0.00 -0.10 -0.04 2.10 1.91 1p7mA15 ILE 35 H -0.20 0.88 -0.04 -0.55 8.25 8.34 1p7mA15 ILE 35 HA -0.16 -0.01 0.38 -0.75 4.18 3.63 1p7mA15 ILE 35 HB -0.44 0.04 0.10 -0.04 1.89 1.56 1p7mA15 ILE 35 HG12 -0.79 0.02 -0.08 -0.04 1.49 0.60 1p7mA15 ILE 35 HG13 -0.28 0.03 0.06 -0.04 1.21 0.98 1p7mA15 ILE 35 HG23 -0.67 0.02 -0.07 -0.04 0.93 0.17 1p7mA15 ILE 35 HD13 -0.31 -0.03 -0.08 -0.04 0.88 0.42 1p7mA15 CYS 36 H -0.35 0.33 -0.52 -0.55 8.50 7.41 1p7mA15 CYS 36 HA -0.26 0.08 0.48 -0.75 4.58 4.12 1p7mA15 CYS 36 HB2 -0.47 0.09 0.21 -0.04 2.97 2.76 1p7mA15 CYS 36 HB3 -0.52 -0.08 0.01 -0.04 2.97 2.34 1p7mA15 LEU 37 H -0.31 0.60 -0.02 -0.55 8.37 8.09 1p7mA15 LEU 37 HA -0.37 0.01 0.44 -0.75 4.35 3.68 1p7mA15 LEU 37 HB2 -0.29 0.13 0.17 -0.04 1.64 1.61 1p7mA15 LEU 37 HB3 -0.42 -0.07 -0.06 -0.04 1.64 1.04 1p7mA15 LEU 37 HG -0.42 -0.03 0.01 -0.04 1.64 1.16 1p7mA15 LEU 37 HD13 -0.45 0.02 -0.01 -0.04 0.93 0.45 1p7mA15 LEU 37 HD23 -0.37 -0.00 -0.03 -0.04 0.89 0.44 1p7mA15 GLU 38 H -0.15 0.78 -0.13 -0.55 8.60 8.56 1p7mA15 GLU 38 HA 0.01 -0.04 0.35 -0.75 4.29 3.86 1p7mA15 GLU 38 HB2 0.02 0.09 0.05 -0.04 2.09 2.21 1p7mA15 GLU 38 HB3 -0.03 0.06 0.05 -0.04 1.99 2.04 1p7mA15 GLU 38 HG2 0.07 0.18 0.01 -0.04 2.34 2.55 1p7mA15 GLU 38 HG3 0.07 -0.10 -0.05 -0.04 2.34 2.21 1p7mA15 GLY 39 H -0.12 0.52 -0.40 -0.55 8.43 7.89 1p7mA15 GLY 39 HA2 0.06 -0.11 0.36 -0.51 4.01 3.81 1p7mA15 GLY 39 HA3 -0.01 0.17 0.37 -0.51 4.01 4.02 1p7mA15 GLN 40 H -0.18 0.38 -0.40 -0.55 8.47 7.72 1p7mA15 GLN 40 HA -0.17 0.00 0.40 -0.75 4.36 3.84 1p7mA15 GLN 40 HB2 -0.23 0.20 0.09 -0.04 2.15 2.18 1p7mA15 GLN 40 HB3 -0.18 -0.09 0.02 -0.04 2.02 1.73 1p7mA15 GLN 40 HG2 -0.28 -0.06 0.01 -0.04 2.40 2.02 1p7mA15 GLN 40 HG3 -0.30 0.30 0.12 -0.04 2.39 2.46 1p7mA15 GLN 40 HE21 -0.32 0.06 0.06 -0.04 6.97 6.73 1p7mA15 GLN 40 HE22 -0.29 -0.07 -0.03 -0.04 7.69 7.26 1p7mA15 GLN 41 H -0.06 0.40 -0.55 -0.55 8.47 7.72 1p7mA15 GLN 41 HA -0.01 0.03 0.21 -0.75 4.36 3.84 1p7mA15 GLN 41 HB2 0.12 -0.10 -0.02 -0.04 2.15 2.11 1p7mA15 GLN 41 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1p7mA15 GLN 41 HG2 0.13 -0.09 -0.05 -0.04 2.40 2.35 1p7mA15 GLN 41 HG3 0.07 0.15 -0.20 -0.04 2.39 2.37 1p7mA15 GLN 41 HE21 0.10 -0.01 -0.37 -0.04 6.97 6.64 1p7mA15 GLN 41 HE22 0.11 -0.09 -0.09 -0.04 7.69 7.58 1p7mA15 ALA 42 H 0.03 0.42 -0.76 -0.55 8.40 7.55 1p7mA15 ALA 42 HA 0.07 -0.10 0.38 -0.75 4.34 3.93 1p7mA15 ALA 42 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 1p7mA15 GLY 43 H 0.06 0.10 0.24 -0.55 8.43 8.29 1p7mA15 GLY 43 HA2 0.05 -0.06 0.37 -0.51 4.01 3.86 1p7mA15 GLY 43 HA3 0.04 0.04 0.43 -0.51 4.01 4.01 1p7mA15 LEU 44 H 0.04 0.20 -1.57 -0.55 8.37 6.50 1p7mA15 LEU 44 HA 0.04 0.07 0.80 -0.75 4.35 4.51 1p7mA15 LEU 44 HB2 -0.01 0.35 0.01 -0.04 1.64 1.95 1p7mA15 LEU 44 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.46 1p7mA15 LEU 44 HG -0.02 0.00 -0.01 -0.04 1.64 1.57 1p7mA15 LEU 44 HD13 0.01 -0.06 0.05 -0.04 0.93 0.90 1p7mA15 LEU 44 HD23 0.02 0.08 -0.22 -0.04 0.89 0.72 1p7mA15 SER 45 H 0.05 0.09 0.13 -0.55 8.46 8.18 1p7mA15 SER 45 HA 0.16 0.13 0.47 -0.75 4.49 4.50 1p7mA15 SER 45 HB2 0.07 -0.05 0.10 -0.04 3.95 4.03 1p7mA15 SER 45 HB3 0.18 -0.11 0.10 -0.04 3.93 4.07 1p7mA15 TRP 46 H 0.35 0.17 0.17 -0.55 7.97 8.12 1p7mA15 TRP 46 HA -0.07 0.18 0.40 -0.75 4.62 4.38 1p7mA15 TRP 46 HB2 -0.04 0.11 0.09 -0.04 3.23 3.35 1p7mA15 TRP 46 HB3 0.11 -0.05 0.16 -0.04 3.23 3.41 1p7mA15 TRP 46 HD1 -0.34 -0.10 -0.20 -0.04 7.22 6.55 1p7mA15 TRP 46 HE1 -0.42 0.00 -0.13 -0.04 10.20 9.61 1p7mA15 TRP 46 HE3 -0.21 0.04 -0.05 -0.04 7.59 7.34 1p7mA15 TRP 46 HZ2 -1.65 0.02 -0.06 -0.04 7.44 5.70 1p7mA15 TRP 46 HZ3 -0.31 0.04 -0.09 -0.04 7.13 6.73 1p7mA15 TRP 46 HH2 -0.62 0.03 -0.06 -0.04 7.19 6.49 1p7mA15 ILE 47 H 0.27 0.11 -0.09 -0.55 8.25 7.99 1p7mA15 ILE 47 HA -0.40 0.07 0.33 -0.75 4.18 3.43 1p7mA15 ILE 47 HB 0.12 -0.01 0.07 -0.04 1.89 2.03 1p7mA15 ILE 47 HG12 -0.50 0.01 0.00 -0.04 1.49 0.97 1p7mA15 ILE 47 HG13 -0.00 0.03 0.01 -0.04 1.21 1.21 1p7mA15 ILE 47 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 1p7mA15 ILE 47 HD13 -0.16 -0.00 -0.00 -0.04 0.88 0.67 1p7mA15 THR 48 H -0.10 0.14 -0.68 -0.55 8.28 7.09 1p7mA15 THR 48 HA -0.12 0.02 0.35 -0.75 4.39 3.88 1p7mA15 THR 48 HB -0.11 0.26 -0.00 -0.04 4.32 4.43 1p7mA15 THR 48 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.06 1p7mA15 VAL 49 H -0.42 0.40 -0.27 -0.55 8.24 7.40 1p7mA15 VAL 49 HA -0.33 0.04 0.41 -0.75 4.13 3.49 1p7mA15 VAL 49 HB -0.46 -0.01 0.06 -0.04 2.12 1.66 1p7mA15 VAL 49 HG13 -0.34 0.06 -0.02 -0.04 0.97 0.62 1p7mA15 VAL 49 HG23 -1.26 0.00 -0.18 -0.04 0.95 -0.53 1p7mA15 LEU 50 H -0.71 0.30 -0.37 -0.55 8.37 7.04 1p7mA15 LEU 50 HA -0.53 0.05 0.40 -0.75 4.35 3.52 1p7mA15 LEU 50 HB2 -0.65 -0.02 0.07 -0.04 1.64 1.00 1p7mA15 LEU 50 HB3 -0.35 0.11 0.19 -0.04 1.64 1.54 1p7mA15 LEU 50 HG -0.24 -0.01 -0.04 -0.04 1.64 1.31 1p7mA15 LEU 50 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.69 1p7mA15 LEU 50 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 1p7mA15 LYS 51 H -0.24 0.46 -0.04 -0.55 8.42 8.06 1p7mA15 LYS 51 HA -0.11 0.05 0.42 -0.75 4.32 3.92 1p7mA15 LYS 51 HB2 -0.11 0.08 0.14 -0.04 1.87 1.94 1p7mA15 LYS 51 HB3 -0.07 0.01 0.04 -0.04 1.79 1.73 1p7mA15 LYS 51 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.37 1p7mA15 LYS 51 HG3 -0.12 0.04 0.08 -0.04 1.46 1.43 1p7mA15 LYS 51 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 1p7mA15 LYS 51 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1p7mA15 LYS 51 HE2 -0.06 0.01 -0.11 -0.04 2.99 2.79 1p7mA15 LYS 51 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1p7mA15 LYS 52 H -0.18 0.46 -0.23 -0.55 8.42 7.92 1p7mA15 LYS 52 HA -0.06 -0.02 0.44 -0.75 4.32 3.93 1p7mA15 LYS 52 HB2 -0.19 0.10 0.13 -0.04 1.87 1.87 1p7mA15 LYS 52 HB3 -0.08 -0.09 0.08 -0.04 1.79 1.67 1p7mA15 LYS 52 HG2 -0.11 0.17 0.13 -0.04 1.46 1.62 1p7mA15 LYS 52 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.33 1p7mA15 LYS 52 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 1p7mA15 LYS 52 HD3 -0.02 -0.11 0.06 -0.04 1.68 1.58 1p7mA15 LYS 52 HE2 -0.06 -0.13 -0.28 -0.04 2.99 2.48 1p7mA15 LYS 52 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.90 1p7mA15 ARG 53 H -0.24 0.40 -0.56 -0.55 8.46 7.51 1p7mA15 ARG 53 HA -0.20 -0.07 0.39 -0.75 4.34 3.71 1p7mA15 ARG 53 HB2 -0.35 0.08 0.19 -0.04 1.90 1.78 1p7mA15 ARG 53 HB3 -0.21 0.15 0.19 -0.04 1.80 1.88 1p7mA15 ARG 53 HG2 -0.15 -0.03 -0.14 -0.04 1.67 1.31 1p7mA15 ARG 53 HG3 -0.24 -0.05 0.04 -0.04 1.67 1.38 1p7mA15 ARG 53 HD2 -0.19 0.01 -0.02 -0.04 3.22 2.98 1p7mA15 ARG 53 HD3 -0.17 -0.03 -0.04 -0.04 3.22 2.93 1p7mA15 GLU 54 H -0.11 0.42 -0.26 -0.55 8.60 8.11 1p7mA15 GLU 54 HA -0.04 0.03 0.45 -0.75 4.29 3.98 1p7mA15 GLU 54 HB2 -0.04 0.14 0.14 -0.04 2.09 2.29 1p7mA15 GLU 54 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1p7mA15 GLU 54 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 1p7mA15 GLU 54 HG3 -0.08 0.09 0.07 -0.04 2.34 2.38 1p7mA15 ASN 55 H -0.03 0.30 -0.15 -0.55 8.53 8.10 1p7mA15 ASN 55 HA 0.02 0.10 0.55 -0.75 4.76 4.68 1p7mA15 ASN 55 HB2 0.01 0.02 0.04 -0.04 2.88 2.91 1p7mA15 ASN 55 HB3 -0.01 0.06 0.10 -0.04 2.79 2.91 1p7mA15 ASN 55 HD21 0.02 0.07 -0.03 -0.04 7.03 7.05 1p7mA15 ASN 55 HD22 0.04 -0.20 0.03 -0.04 7.74 7.57 1p7mA15 TYR 56 H 0.07 0.99 0.14 -0.55 8.29 8.94 1p7mA15 TYR 56 HA 0.03 -0.01 0.41 -0.75 4.56 4.24 1p7mA15 TYR 56 HB2 -0.14 -0.02 0.08 -0.04 3.06 2.95 1p7mA15 TYR 56 HB3 -0.18 0.07 0.09 -0.04 2.98 2.92 1p7mA15 TYR 56 HD2 -0.23 0.02 -0.21 -0.04 7.15 6.69 1p7mA15 TYR 56 HE2 -0.48 -0.02 -0.07 -0.04 6.85 6.23 1p7mA15 ARG 57 H 0.06 0.50 -0.21 -0.55 8.46 8.25 1p7mA15 ARG 57 HA -0.09 -0.09 0.42 -0.75 4.34 3.84 1p7mA15 ARG 57 HB2 -0.28 -0.08 0.06 -0.04 1.90 1.56 1p7mA15 ARG 57 HB3 -0.12 0.06 0.13 -0.04 1.80 1.82 1p7mA15 ARG 57 HG2 -0.05 0.01 0.07 -0.04 1.67 1.67 1p7mA15 ARG 57 HG3 -0.03 0.07 0.00 -0.04 1.67 1.68 1p7mA15 ARG 57 HD2 -0.18 -0.06 -0.42 -0.04 3.22 2.52 1p7mA15 ARG 57 HD3 0.08 -0.06 -0.07 -0.04 3.22 3.13 1p7mA15 ALA 58 H 0.02 0.24 -0.58 -0.55 8.40 7.53 1p7mA15 ALA 58 HA 0.19 0.02 0.42 -0.75 4.34 4.22 1p7mA15 ALA 58 HB3 0.10 0.03 0.13 -0.04 1.41 1.62 1p7mA15 CYS 59 H 0.05 0.49 -0.08 -0.55 8.50 8.41 1p7mA15 CYS 59 HA -0.00 0.05 0.42 -0.75 4.58 4.30 1p7mA15 CYS 59 HB2 0.02 0.05 0.17 -0.04 2.97 3.17 1p7mA15 CYS 59 HB3 -0.17 -0.06 -0.04 -0.04 2.97 2.66 1p7mA15 PHE 60 H 0.22 0.41 -0.09 -0.55 8.34 8.32 1p7mA15 PHE 60 HA -0.08 0.11 0.54 -0.75 4.62 4.43 1p7mA15 PHE 60 HB2 -0.28 0.08 0.14 -0.04 3.15 3.05 1p7mA15 PHE 60 HB3 -0.10 -0.18 0.01 -0.04 3.06 2.75 1p7mA15 PHE 60 HD2 -0.37 0.06 0.04 -0.04 7.28 6.97 1p7mA15 PHE 60 HE2 -0.24 0.01 -0.04 -0.04 7.38 7.06 1p7mA15 PHE 60 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 1p7mA15 HIS 61 H 0.13 0.41 -0.04 -0.55 8.41 8.36 1p7mA15 HIS 61 HA 0.38 0.03 0.33 -0.75 4.63 4.62 1p7mA15 HIS 61 HB2 0.07 0.13 -0.57 -0.04 3.26 2.85 1p7mA15 HIS 61 HB3 0.10 -0.06 0.04 -0.04 3.20 3.24 1p7mA15 HIS 61 HD2 0.03 -0.06 0.04 -0.04 6.97 6.93 1p7mA15 HIS 61 HE1 0.06 -0.07 0.03 -0.04 7.75 7.72 1p7mA15 GLN 62 H 0.22 -0.13 -1.40 -0.55 8.47 6.60 1p7mA15 GLN 62 HA 0.16 0.15 0.43 -0.75 4.36 4.34 1p7mA15 GLN 62 HB2 0.13 -0.11 -0.06 -0.04 2.15 2.08 1p7mA15 GLN 62 HB3 0.09 -0.04 0.02 -0.04 2.02 2.05 1p7mA15 GLN 62 HG2 0.16 0.12 0.02 -0.04 2.40 2.66 1p7mA15 GLN 62 HG3 0.13 -0.06 -0.09 -0.04 2.39 2.33 1p7mA15 GLN 62 HE21 0.04 0.48 0.11 -0.04 6.97 7.57 1p7mA15 GLN 62 HE22 0.03 -0.08 -0.01 -0.04 7.69 7.59 1p7mA15 PHE 63 H 0.04 0.06 -0.27 -0.55 8.34 7.62 1p7mA15 PHE 63 HA -0.01 -0.03 0.22 -0.75 4.62 4.05 1p7mA15 PHE 63 HB2 0.02 0.25 -0.49 -0.04 3.15 2.88 1p7mA15 PHE 63 HB3 -0.00 -0.05 0.10 -0.04 3.06 3.07 1p7mA15 PHE 63 HD2 -0.02 0.04 -0.20 -0.04 7.28 7.06 1p7mA15 PHE 63 HE2 -0.21 0.03 -0.02 -0.04 7.38 7.13 1p7mA15 PHE 63 HZ -0.11 0.00 -0.03 -0.04 7.32 7.14 1p7mA15 ASP 64 H 0.08 -0.11 -1.54 -0.55 8.40 6.28 1p7mA15 ASP 64 HA -0.03 0.23 0.90 -0.75 4.63 4.97 1p7mA15 ASP 64 HB2 0.06 0.32 0.06 -0.04 2.71 3.11 1p7mA15 ASP 64 HB3 0.01 -0.27 0.17 -0.04 2.70 2.57 1p7mA15 PRO 65 HA -0.31 0.05 0.28 -0.51 4.44 3.94 1p7mA15 PRO 65 HB2 -0.89 0.06 -0.03 -0.04 2.28 1.38 1p7mA15 PRO 65 HB3 -1.50 0.07 0.08 -0.04 2.02 0.63 1p7mA15 PRO 65 HG2 -1.29 0.05 0.05 -0.04 2.03 0.79 1p7mA15 PRO 65 HG3 -0.96 0.05 0.00 -0.04 2.03 1.08 1p7mA15 PRO 65 HD2 -0.26 0.13 0.16 -0.04 3.68 3.67 1p7mA15 PRO 65 HD3 -0.24 0.23 -0.13 -0.04 3.65 3.46 1p7mA15 VAL 66 H -0.10 0.06 -0.68 -0.55 8.24 6.97 1p7mA15 VAL 66 HA -0.00 0.11 0.39 -0.75 4.13 3.88 1p7mA15 VAL 66 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1p7mA15 VAL 66 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 1p7mA15 VAL 66 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 1p7mA15 LYS 67 H -0.00 0.32 -0.03 -0.55 8.42 8.16 1p7mA15 LYS 67 HA 0.02 0.08 0.42 -0.75 4.32 4.09 1p7mA15 LYS 67 HB2 0.04 0.07 0.15 -0.04 1.87 2.08 1p7mA15 LYS 67 HB3 0.04 0.02 -0.01 -0.04 1.79 1.80 1p7mA15 LYS 67 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 1p7mA15 LYS 67 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1p7mA15 LYS 67 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1p7mA15 LYS 67 HD3 0.02 -0.13 0.09 -0.04 1.68 1.62 1p7mA15 LYS 67 HE2 0.04 -0.02 0.06 -0.04 2.99 3.02 1p7mA15 LYS 67 HE3 0.05 0.03 0.11 -0.04 2.99 3.14 1p7mA15 VAL 68 H 0.01 0.22 -0.38 -0.55 8.24 7.54 1p7mA15 VAL 68 HA 0.15 0.04 0.39 -0.75 4.13 3.95 1p7mA15 VAL 68 HB 0.01 0.16 0.13 -0.04 2.12 2.38 1p7mA15 VAL 68 HG13 0.17 0.01 -0.09 -0.04 0.97 1.01 1p7mA15 VAL 68 HG23 0.11 0.00 -0.11 -0.04 0.95 0.92 1p7mA15 ALA 69 H 0.01 0.43 -0.27 -0.55 8.40 8.02 1p7mA15 ALA 69 HA 0.04 0.10 0.47 -0.75 4.34 4.20 1p7mA15 ALA 69 HB3 0.02 0.00 0.00 -0.04 1.41 1.39 1p7mA15 ALA 70 H 0.03 0.25 -0.81 -0.55 8.40 7.32 1p7mA15 ALA 70 HA 0.02 0.07 0.62 -0.75 4.34 4.29 1p7mA15 ALA 70 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1p7mA15 MET 71 H 0.05 0.39 -0.35 -0.55 8.47 8.01 1p7mA15 MET 71 HA 0.00 -0.03 0.65 -0.75 4.52 4.38 1p7mA15 MET 71 HB2 0.11 0.18 0.26 -0.04 2.15 2.66 1p7mA15 MET 71 HB3 0.02 -0.10 0.03 -0.04 2.03 1.94 1p7mA15 MET 71 HG2 -0.03 -0.03 -0.02 -0.04 2.63 2.51 1p7mA15 MET 71 HG3 0.05 0.24 0.03 -0.04 2.56 2.84 1p7mA15 MET 71 HE3 -0.65 -0.01 -0.08 -0.04 2.10 1.33 1p7mA15 GLN 72 H 0.00 0.11 0.22 -0.55 8.47 8.25 1p7mA15 GLN 72 HA 0.02 0.30 0.70 -0.75 4.36 4.63 1p7mA15 GLN 72 HB2 0.01 0.18 0.11 -0.04 2.15 2.41 1p7mA15 GLN 72 HB3 0.00 -0.23 0.12 -0.04 2.02 1.88 1p7mA15 GLN 72 HG2 0.01 0.01 0.10 -0.04 2.40 2.48 1p7mA15 GLN 72 HG3 0.02 -0.17 0.21 -0.04 2.39 2.40 1p7mA15 GLN 72 HE21 0.01 0.07 0.01 -0.04 6.97 7.02 1p7mA15 GLN 72 HE22 0.01 -0.06 0.03 -0.04 7.69 7.64 1p7mA15 GLU 73 H 0.02 0.24 0.18 -0.55 8.60 8.48 1p7mA15 GLU 73 HA 0.02 0.10 0.42 -0.75 4.29 4.08 1p7mA15 GLU 73 HB2 0.01 -0.00 0.14 -0.04 2.09 2.20 1p7mA15 GLU 73 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 1p7mA15 GLU 73 HG2 0.03 0.03 0.09 -0.04 2.34 2.45 1p7mA15 GLU 73 HG3 0.02 0.02 0.13 -0.04 2.34 2.47 1p7mA15 GLU 74 H 0.00 0.10 -0.23 -0.55 8.60 7.92 1p7mA15 GLU 74 HA -0.01 0.09 0.43 -0.75 4.29 4.05 1p7mA15 GLU 74 HB2 -0.01 0.06 0.06 -0.04 2.09 2.16 1p7mA15 GLU 74 HB3 -0.01 0.01 0.09 -0.04 1.99 2.05 1p7mA15 GLU 74 HG2 -0.01 -0.18 0.01 -0.04 2.34 2.13 1p7mA15 GLU 74 HG3 -0.02 0.08 -0.28 -0.04 2.34 2.08 1p7mA15 ASP 75 H -0.01 0.15 -0.39 -0.55 8.40 7.60 1p7mA15 ASP 75 HA -0.06 0.08 0.44 -0.75 4.63 4.34 1p7mA15 ASP 75 HB2 -0.03 0.22 0.08 -0.04 2.71 2.94 1p7mA15 ASP 75 HB3 -0.10 0.04 0.03 -0.04 2.70 2.63 1p7mA15 VAL 76 H -0.01 0.38 -0.18 -0.55 8.24 7.89 1p7mA15 VAL 76 HA -0.04 0.06 0.39 -0.75 4.13 3.80 1p7mA15 VAL 76 HB 0.06 -0.05 0.01 -0.04 2.12 2.10 1p7mA15 VAL 76 HG13 0.06 0.04 -0.10 -0.04 0.97 0.93 1p7mA15 VAL 76 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1p7mA15 GLU 77 H -0.01 0.40 -0.32 -0.55 8.60 8.12 1p7mA15 GLU 77 HA -0.01 -0.03 0.40 -0.75 4.29 3.90 1p7mA15 GLU 77 HB2 -0.02 0.17 0.13 -0.04 2.09 2.34 1p7mA15 GLU 77 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1p7mA15 GLU 77 HG2 0.00 -0.08 0.04 -0.04 2.34 2.25 1p7mA15 GLU 77 HG3 0.00 0.24 0.11 -0.04 2.34 2.65 1p7mA15 ARG 78 H -0.04 0.33 -0.35 -0.55 8.46 7.84 1p7mA15 ARG 78 HA -0.04 0.03 0.39 -0.75 4.34 3.96 1p7mA15 ARG 78 HB2 -0.05 0.02 0.15 -0.04 1.90 1.97 1p7mA15 ARG 78 HB3 -0.09 0.15 0.16 -0.04 1.80 1.98 1p7mA15 ARG 78 HG2 -0.07 -0.03 -0.13 -0.04 1.67 1.41 1p7mA15 ARG 78 HG3 -0.05 -0.03 0.03 -0.04 1.67 1.59 1p7mA15 ARG 78 HD2 -0.10 0.04 -0.03 -0.04 3.22 3.09 1p7mA15 ARG 78 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1p7mA15 LEU 79 H -0.10 0.41 -0.15 -0.55 8.37 7.98 1p7mA15 LEU 79 HA -0.10 0.06 0.53 -0.75 4.35 4.09 1p7mA15 LEU 79 HB2 -0.12 0.05 0.09 -0.04 1.64 1.62 1p7mA15 LEU 79 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.47 1p7mA15 LEU 79 HG -0.24 0.06 0.05 -0.04 1.64 1.47 1p7mA15 LEU 79 HD13 -0.83 -0.00 -0.11 -0.04 0.93 -0.05 1p7mA15 LEU 79 HD23 -0.23 0.03 -0.02 -0.04 0.89 0.64 1p7mA15 VAL 80 H -0.03 0.53 -0.25 -0.55 8.24 7.94 1p7mA15 VAL 80 HA -0.01 -0.03 0.22 -0.75 4.13 3.56 1p7mA15 VAL 80 HB -0.02 0.25 0.11 -0.04 2.12 2.43 1p7mA15 VAL 80 HG13 -0.02 -0.03 0.00 -0.04 0.97 0.88 1p7mA15 VAL 80 HG23 0.01 -0.08 -0.00 -0.04 0.95 0.83 1p7mA15 GLN 81 H -0.03 0.21 -1.06 -0.55 8.47 7.04 1p7mA15 GLN 81 HA -0.02 0.13 0.84 -0.75 4.36 4.56 1p7mA15 GLN 81 HB2 -0.03 0.07 -0.00 -0.04 2.15 2.14 1p7mA15 GLN 81 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.98 1p7mA15 GLN 81 HG2 -0.02 -0.05 -0.31 -0.04 2.40 1.97 1p7mA15 GLN 81 HG3 -0.03 0.27 -0.01 -0.04 2.39 2.58 1p7mA15 GLN 81 HE21 -0.02 0.05 0.00 -0.04 6.97 6.96 1p7mA15 GLN 81 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.56 1p7mA15 ASP 82 H -0.04 0.21 0.08 -0.55 8.40 8.10 1p7mA15 ASP 82 HA -0.03 0.06 0.68 -0.75 4.63 4.58 1p7mA15 ASP 82 HB2 -0.06 0.07 0.12 -0.04 2.71 2.79 1p7mA15 ASP 82 HB3 -0.07 -0.04 0.27 -0.04 2.70 2.83 1p7mA15 ALA 83 H -0.02 0.25 0.19 -0.55 8.40 8.27 1p7mA15 ALA 83 HA -0.01 0.00 0.34 -0.75 4.34 3.91 1p7mA15 ALA 83 HB3 -0.01 -0.03 -0.11 -0.04 1.41 1.23 1p7mA15 GLY 84 H -0.02 0.10 -1.49 -0.55 8.43 6.47 1p7mA15 GLY 84 HA2 -0.01 0.14 0.15 -0.51 4.01 3.78 1p7mA15 GLY 84 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 1p7mA15 ILE 85 H -0.00 0.22 -0.27 -0.55 8.25 7.64 1p7mA15 ILE 85 HA 0.01 0.02 0.16 -0.75 4.18 3.62 1p7mA15 ILE 85 HB 0.05 -0.16 -0.00 -0.04 1.89 1.74 1p7mA15 ILE 85 HG12 0.00 0.22 -0.10 -0.04 1.49 1.57 1p7mA15 ILE 85 HG13 0.03 -0.05 -0.51 -0.04 1.21 0.64 1p7mA15 ILE 85 HG23 0.02 0.04 -0.06 -0.04 0.93 0.89 1p7mA15 ILE 85 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 1p7mA15 ILE 86 H 0.04 0.05 0.02 -0.55 8.25 7.81 1p7mA15 ILE 86 HA 0.03 0.06 0.40 -0.75 4.18 3.92 1p7mA15 ILE 86 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 1p7mA15 ILE 86 HG12 0.24 0.07 -0.16 -0.04 1.49 1.60 1p7mA15 ILE 86 HG13 0.10 0.02 0.01 -0.04 1.21 1.29 1p7mA15 ILE 86 HG23 0.07 -0.02 0.03 -0.04 0.93 0.97 1p7mA15 ILE 86 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1p7mA15 ARG 87 H -0.01 0.27 0.31 -0.55 8.46 8.47 1p7mA15 ARG 87 HA -0.01 -0.03 0.27 -0.75 4.34 3.81 1p7mA15 ARG 87 HB2 -0.13 -0.04 0.12 -0.04 1.90 1.81 1p7mA15 ARG 87 HB3 -0.09 -0.11 0.05 -0.04 1.80 1.61 1p7mA15 ARG 87 HG2 -0.03 0.10 0.08 -0.04 1.67 1.77 1p7mA15 ARG 87 HG3 -0.03 0.21 0.15 -0.04 1.67 1.96 1p7mA15 ARG 87 HD2 -0.06 -0.07 0.06 -0.04 3.22 3.11 1p7mA15 ARG 87 HD3 -0.04 -0.06 0.05 -0.04 3.22 3.13 1p7mA15 HIS 88 H 0.02 0.07 0.07 -0.55 8.41 8.03 1p7mA15 HIS 88 HA 0.01 0.01 0.35 -0.75 4.63 4.24 1p7mA15 HIS 88 HB2 -0.01 0.25 -0.45 -0.04 3.26 3.01 1p7mA15 HIS 88 HB3 -0.02 -0.28 0.21 -0.04 3.20 3.07 1p7mA15 HIS 88 HD2 0.01 -0.16 0.07 -0.04 6.97 6.85 1p7mA15 HIS 88 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 1p7mA15 ARG 89 H 0.04 0.21 0.15 -0.55 8.46 8.31 1p7mA15 ARG 89 HA 0.05 0.09 0.33 -0.75 4.34 4.06 1p7mA15 ARG 89 HB2 0.03 0.05 0.03 -0.04 1.90 1.97 1p7mA15 ARG 89 HB3 0.02 0.06 0.12 -0.04 1.80 1.96 1p7mA15 ARG 89 HG2 0.04 -0.20 0.09 -0.04 1.67 1.57 1p7mA15 ARG 89 HG3 0.04 0.06 -0.20 -0.04 1.67 1.54 1p7mA15 ARG 89 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 1p7mA15 ARG 89 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1p7mA15 GLY 90 H 0.09 0.05 -0.32 -0.55 8.43 7.71 1p7mA15 GLY 90 HA2 0.06 0.10 0.42 -0.51 4.01 4.08 1p7mA15 GLY 90 HA3 0.09 0.05 0.28 -0.51 4.01 3.92 1p7mA15 LYS 91 H 0.08 0.08 -0.06 -0.55 8.42 7.96 1p7mA15 LYS 91 HA -0.04 0.05 0.40 -0.75 4.32 3.97 1p7mA15 LYS 91 HB2 -0.19 -0.02 0.12 -0.04 1.87 1.73 1p7mA15 LYS 91 HB3 -0.16 0.09 0.06 -0.04 1.79 1.73 1p7mA15 LYS 91 HG2 -0.59 -0.00 -0.08 -0.04 1.46 0.75 1p7mA15 LYS 91 HG3 -0.77 -0.03 0.04 -0.04 1.46 0.65 1p7mA15 LYS 91 HD2 -0.40 -0.00 0.01 -0.04 1.69 1.26 1p7mA15 LYS 91 HD3 -0.36 0.03 -0.04 -0.04 1.68 1.26 1p7mA15 LYS 91 HE2 -0.48 0.00 -0.11 -0.04 2.99 2.36 1p7mA15 LYS 91 HE3 -1.03 -0.05 -0.06 -0.04 2.99 1.81 1p7mA15 ILE 92 H 0.04 0.68 -0.17 -0.55 8.25 8.25 1p7mA15 ILE 92 HA 0.02 0.03 0.36 -0.75 4.18 3.84 1p7mA15 ILE 92 HB 0.08 0.01 0.04 -0.04 1.89 1.98 1p7mA15 ILE 92 HG12 0.13 -0.01 -0.05 -0.04 1.49 1.52 1p7mA15 ILE 92 HG13 0.09 0.12 -0.03 -0.04 1.21 1.35 1p7mA15 ILE 92 HG23 0.20 -0.01 -0.11 -0.04 0.93 0.98 1p7mA15 ILE 92 HD13 0.10 -0.06 -0.22 -0.04 0.88 0.66 1p7mA15 GLN 93 H 0.05 0.53 -0.23 -0.55 8.47 8.27 1p7mA15 GLN 93 HA 0.06 -0.00 0.37 -0.75 4.36 4.04 1p7mA15 GLN 93 HB2 0.04 -0.11 0.12 -0.04 2.15 2.16 1p7mA15 GLN 93 HB3 0.05 0.21 0.24 -0.04 2.02 2.48 1p7mA15 GLN 93 HG2 0.05 -0.09 0.05 -0.04 2.40 2.37 1p7mA15 GLN 93 HG3 0.07 0.18 0.03 -0.04 2.39 2.62 1p7mA15 GLN 93 HE21 0.04 -0.06 0.02 -0.04 6.97 6.93 1p7mA15 GLN 93 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1p7mA15 ALA 94 H 0.04 0.37 -0.44 -0.55 8.40 7.82 1p7mA15 ALA 94 HA 0.08 -0.00 0.43 -0.75 4.34 4.10 1p7mA15 ALA 94 HB3 0.15 0.00 0.09 -0.04 1.41 1.61 1p7mA15 ILE 95 H -0.03 0.41 -0.21 -0.55 8.25 7.87 1p7mA15 ILE 95 HA -0.09 0.01 0.39 -0.75 4.18 3.74 1p7mA15 ILE 95 HB 0.04 0.18 0.16 -0.04 1.89 2.23 1p7mA15 ILE 95 HG12 -0.12 0.16 0.12 -0.04 1.49 1.61 1p7mA15 ILE 95 HG13 -0.08 -0.06 0.02 -0.04 1.21 1.04 1p7mA15 ILE 95 HG23 -0.09 -0.03 -0.03 -0.04 0.93 0.74 1p7mA15 ILE 95 HD13 -0.29 -0.01 -0.02 -0.04 0.88 0.52 1p7mA15 ILE 96 H 0.06 0.37 -0.26 -0.55 8.25 7.87 1p7mA15 ILE 96 HA 0.09 0.01 0.36 -0.75 4.18 3.89 1p7mA15 ILE 96 HB 0.05 0.06 0.15 -0.04 1.89 2.11 1p7mA15 ILE 96 HG12 0.09 0.02 0.10 -0.04 1.49 1.66 1p7mA15 ILE 96 HG13 0.08 0.09 0.00 -0.04 1.21 1.35 1p7mA15 ILE 96 HG23 0.06 0.01 0.11 -0.04 0.93 1.06 1p7mA15 ILE 96 HD13 0.19 -0.02 -0.01 -0.04 0.88 1.00 1p7mA15 GLY 97 H 0.03 0.36 -0.24 -0.55 8.43 8.03 1p7mA15 GLY 97 HA2 0.00 -0.02 0.44 -0.51 4.01 3.92 1p7mA15 GLY 97 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1p7mA15 ASN 98 H -0.06 0.42 -0.30 -0.55 8.53 8.05 1p7mA15 ASN 98 HA -0.69 0.06 0.41 -0.75 4.76 3.78 1p7mA15 ASN 98 HB2 -0.09 0.20 0.16 -0.04 2.88 3.10 1p7mA15 ASN 98 HB3 -0.60 -0.09 0.05 -0.04 2.79 2.11 1p7mA15 ASN 98 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.91 1p7mA15 ASN 98 HD22 -0.13 -0.06 0.05 -0.04 7.74 7.56 1p7mA15 ALA 99 H 0.09 0.45 -0.29 -0.55 8.40 8.10 1p7mA15 ALA 99 HA 0.03 -0.07 0.43 -0.75 4.34 3.97 1p7mA15 ALA 99 HB3 0.04 0.06 0.07 -0.04 1.41 1.55 1p7mA15 ARG 100 H 0.02 0.46 -0.07 -0.55 8.46 8.32 1p7mA15 ARG 100 HA 0.04 -0.03 0.43 -0.75 4.34 4.03 1p7mA15 ARG 100 HB2 0.00 0.18 0.26 -0.04 1.90 2.31 1p7mA15 ARG 100 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1p7mA15 ARG 100 HG2 0.01 -0.03 0.06 -0.04 1.67 1.68 1p7mA15 ARG 100 HG3 0.02 -0.05 0.09 -0.04 1.67 1.69 1p7mA15 ARG 100 HD2 0.03 0.03 0.15 -0.04 3.22 3.39 1p7mA15 ARG 100 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1p7mA15 ALA 101 H -0.03 0.52 -0.22 -0.55 8.40 8.13 1p7mA15 ALA 101 HA 0.03 0.04 0.49 -0.75 4.34 4.13 1p7mA15 ALA 101 HB3 -0.09 0.03 0.03 -0.04 1.41 1.34 1p7mA15 TYR 102 H 0.20 0.45 -0.35 -0.55 8.29 8.03 1p7mA15 TYR 102 HA 0.53 -0.03 0.45 -0.75 4.56 4.75 1p7mA15 TYR 102 HB2 -0.11 0.06 0.16 -0.04 3.06 3.13 1p7mA15 TYR 102 HB3 -0.11 0.16 0.19 -0.04 2.98 3.17 1p7mA15 TYR 102 HD2 -0.16 0.05 -0.08 -0.04 7.15 6.92 1p7mA15 TYR 102 HE2 -0.12 0.01 -0.01 -0.04 6.85 6.68 1p7mA15 LEU 103 H 0.15 0.57 -0.15 -0.55 8.37 8.39 1p7mA15 LEU 103 HA 0.03 -0.05 0.45 -0.75 4.35 4.02 1p7mA15 LEU 103 HB2 0.05 0.24 0.21 -0.04 1.64 2.10 1p7mA15 LEU 103 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 1p7mA15 LEU 103 HG 0.09 -0.09 0.02 -0.04 1.64 1.62 1p7mA15 LEU 103 HD13 0.11 -0.04 -0.04 -0.04 0.93 0.92 1p7mA15 LEU 103 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1p7mA15 GLN 104 H 0.04 0.42 -0.31 -0.55 8.47 8.07 1p7mA15 GLN 104 HA -0.02 -0.01 0.40 -0.75 4.36 3.98 1p7mA15 GLN 104 HB2 0.00 0.24 0.26 -0.04 2.15 2.62 1p7mA15 GLN 104 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.95 1p7mA15 GLN 104 HG2 0.01 0.20 0.06 -0.04 2.40 2.62 1p7mA15 GLN 104 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 1p7mA15 GLN 104 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.95 1p7mA15 GLN 104 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1p7mA15 MET 105 H -0.06 0.50 -0.20 -0.55 8.47 8.16 1p7mA15 MET 105 HA -0.17 0.08 0.50 -0.75 4.52 4.17 1p7mA15 MET 105 HB2 -0.30 0.03 0.15 -0.04 2.15 2.00 1p7mA15 MET 105 HB3 -0.40 0.25 0.07 -0.04 2.03 1.90 1p7mA15 MET 105 HG2 -0.39 -0.01 0.01 -0.04 2.63 2.21 1p7mA15 MET 105 HG3 -0.30 0.20 0.09 -0.04 2.56 2.52 1p7mA15 MET 105 HE3 -0.55 -0.02 -0.16 -0.04 2.10 1.33 1p7mA15 GLU 106 H -0.12 0.43 -0.16 -0.55 8.60 8.20 1p7mA15 GLU 106 HA -0.07 -0.01 0.41 -0.75 4.29 3.87 1p7mA15 GLU 106 HB2 -0.05 0.10 0.20 -0.04 2.09 2.29 1p7mA15 GLU 106 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 1p7mA15 GLU 106 HG2 -0.11 -0.08 0.00 -0.04 2.34 2.10 1p7mA15 GLU 106 HG3 -0.33 0.22 0.09 -0.04 2.34 2.28 1p7mA15 GLN 107 H -0.04 0.83 -0.09 -0.55 8.47 8.62 1p7mA15 GLN 107 HA -0.02 -0.01 0.42 -0.75 4.36 4.00 1p7mA15 GLN 107 HB2 -0.02 0.12 0.12 -0.04 2.15 2.32 1p7mA15 GLN 107 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.97 1p7mA15 GLN 107 HG2 -0.00 -0.07 0.03 -0.04 2.40 2.32 1p7mA15 GLN 107 HG3 -0.00 0.11 0.08 -0.04 2.39 2.53 1p7mA15 GLN 107 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1p7mA15 GLN 107 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.60 1p7mA15 ASN 108 H -0.06 0.12 -0.89 -0.55 8.53 7.16 1p7mA15 ASN 108 HA -0.04 0.08 0.67 -0.75 4.76 4.72 1p7mA15 ASN 108 HB2 -0.07 0.20 0.15 -0.04 2.88 3.12 1p7mA15 ASN 108 HB3 -0.09 -0.04 0.12 -0.04 2.79 2.74 1p7mA15 ASN 108 HD21 -0.04 0.03 0.02 -0.04 7.03 7.00 1p7mA15 ASN 108 HD22 -0.04 -0.06 0.03 -0.04 7.74 7.63 1p7mA15 GLY 109 H -0.04 0.24 -0.41 -0.55 8.43 7.67 1p7mA15 GLY 109 HA2 -0.02 -0.05 0.33 -0.51 4.01 3.76 1p7mA15 GLY 109 HA3 -0.02 0.02 0.43 -0.51 4.01 3.93 1p7mA15 GLU 110 H -0.07 0.54 -0.20 -0.55 8.60 8.33 1p7mA15 GLU 110 HA -0.01 0.19 0.89 -0.75 4.29 4.60 1p7mA15 GLU 110 HB2 -0.12 -0.03 0.09 -0.04 2.09 1.99 1p7mA15 GLU 110 HB3 -0.06 -0.05 -0.02 -0.04 1.99 1.82 1p7mA15 GLU 110 HG2 -0.03 0.09 -0.20 -0.04 2.34 2.17 1p7mA15 GLU 110 HG3 -0.05 0.14 -0.22 -0.04 2.34 2.16 1p7mA15 PRO 111 HA 0.09 0.04 0.34 -0.51 4.44 4.40 1p7mA15 PRO 111 HB2 0.15 -0.22 0.02 -0.04 2.28 2.19 1p7mA15 PRO 111 HB3 0.14 -0.02 0.11 -0.04 2.02 2.21 1p7mA15 PRO 111 HG2 0.07 0.06 0.07 -0.04 2.03 2.19 1p7mA15 PRO 111 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 1p7mA15 PRO 111 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1p7mA15 PRO 111 HD3 0.02 0.40 -0.05 -0.04 3.65 3.98 1p7mA15 PHE 112 H 0.43 0.12 0.20 -0.55 8.34 8.54 1p7mA15 PHE 112 HA 0.48 0.17 0.42 -0.75 4.62 4.93 1p7mA15 PHE 112 HB2 0.20 -0.07 0.29 -0.04 3.15 3.53 1p7mA15 PHE 112 HB3 0.24 0.01 0.01 -0.04 3.06 3.28 1p7mA15 PHE 112 HD2 0.13 -0.07 0.05 -0.04 7.28 7.35 1p7mA15 PHE 112 HE2 -0.02 0.05 0.03 -0.04 7.38 7.40 1p7mA15 PHE 112 HZ 0.37 0.10 -0.14 -0.04 7.32 7.60 1p7mA15 ALA 113 H 0.31 -0.03 -0.15 -0.55 8.40 7.98 1p7mA15 ALA 113 HA 0.02 0.08 0.28 -0.75 4.34 3.96 1p7mA15 ALA 113 HB3 0.32 0.01 -0.22 -0.04 1.41 1.47 1p7mA15 ASP 114 H 0.20 0.02 -0.49 -0.55 8.40 7.59 1p7mA15 ASP 114 HA 0.22 0.07 0.32 -0.75 4.63 4.49 1p7mA15 ASP 114 HB2 0.12 -0.07 0.06 -0.04 2.71 2.78 1p7mA15 ASP 114 HB3 0.13 0.14 0.03 -0.04 2.70 2.96 1p7mA15 PHE 115 H 0.28 0.35 -0.21 -0.55 8.34 8.22 1p7mA15 PHE 115 HA -0.10 0.10 0.44 -0.75 4.62 4.30 1p7mA15 PHE 115 HB2 -0.15 0.00 0.02 -0.04 3.15 2.99 1p7mA15 PHE 115 HB3 -0.08 0.07 0.05 -0.04 3.06 3.06 1p7mA15 PHE 115 HD2 -0.00 0.03 -0.05 -0.04 7.28 7.21 1p7mA15 PHE 115 HE2 0.19 -0.09 0.04 -0.04 7.38 7.48 1p7mA15 PHE 115 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.22 1p7mA15 VAL 116 H -1.54 0.40 -0.13 -0.55 8.24 6.42 1p7mA15 VAL 116 HA -0.32 0.03 0.40 -0.75 4.13 3.48 1p7mA15 VAL 116 HB -0.97 0.01 0.08 -0.04 2.12 1.20 1p7mA15 VAL 116 HG13 -0.48 0.04 0.07 -0.04 0.97 0.56 1p7mA15 VAL 116 HG23 -0.14 -0.01 -0.14 -0.04 0.95 0.62 1p7mA15 TRP 117 H -0.11 0.52 -0.18 -0.55 7.97 7.66 1p7mA15 TRP 117 HA 0.00 0.02 0.30 -0.75 4.62 4.19 1p7mA15 TRP 117 HB2 0.04 0.20 0.11 -0.04 3.23 3.55 1p7mA15 TRP 117 HB3 0.15 -0.05 0.01 -0.04 3.23 3.30 1p7mA15 TRP 117 HD1 0.06 0.01 -0.09 -0.04 7.22 7.16 1p7mA15 TRP 117 HE1 0.03 0.07 0.10 -0.04 10.20 10.37 1p7mA15 TRP 117 HE3 -0.08 -0.08 -0.07 -0.04 7.59 7.33 1p7mA15 TRP 117 HZ2 -0.04 -0.28 0.04 -0.04 7.44 7.13 1p7mA15 TRP 117 HZ3 -0.10 0.14 -0.30 -0.04 7.13 6.83 1p7mA15 TRP 117 HH2 -0.08 0.15 -0.16 -0.04 7.19 7.06 1p7mA15 SER 118 H 0.03 0.21 -1.01 -0.55 8.46 7.15 1p7mA15 SER 118 HA 0.09 -0.01 0.46 -0.75 4.49 4.27 1p7mA15 SER 118 HB2 -0.07 -0.08 0.08 -0.04 3.95 3.84 1p7mA15 SER 118 HB3 -0.03 0.14 0.21 -0.04 3.93 4.22 1p7mA15 PHE 119 H -0.06 0.47 0.01 -0.55 8.34 8.21 1p7mA15 PHE 119 HA 0.08 0.04 0.46 -0.75 4.62 4.44 1p7mA15 PHE 119 HB2 0.03 0.10 0.16 -0.04 3.15 3.39 1p7mA15 PHE 119 HB3 0.06 -0.13 0.05 -0.04 3.06 3.00 1p7mA15 PHE 119 HD2 0.08 -0.01 0.01 -0.04 7.28 7.31 1p7mA15 PHE 119 HE2 0.24 -0.02 -0.09 -0.04 7.38 7.47 1p7mA15 PHE 119 HZ 0.11 0.01 -0.05 -0.04 7.32 7.34 1p7mA15 VAL 120 H 0.20 0.32 -0.37 -0.55 8.24 7.84 1p7mA15 VAL 120 HA 0.15 0.11 0.69 -0.75 4.13 4.33 1p7mA15 VAL 120 HB 0.16 0.22 0.16 -0.04 2.12 2.61 1p7mA15 VAL 120 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.87 1p7mA15 VAL 120 HG23 0.26 0.05 -0.06 -0.04 0.95 1.15 1p7mA15 ASN 121 H 0.16 0.35 -0.73 -0.55 8.53 7.77 1p7mA15 ASN 121 HA 0.12 0.02 0.32 -0.75 4.76 4.47 1p7mA15 ASN 121 HB2 0.11 0.20 0.03 -0.04 2.88 3.17 1p7mA15 ASN 121 HB3 0.09 -0.07 0.16 -0.04 2.79 2.93 1p7mA15 ASN 121 HD21 0.07 -0.05 -0.04 -0.04 7.03 6.98 1p7mA15 ASN 121 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.71 1p7mA15 HIS 122 H 0.31 1.09 0.04 -0.55 8.41 9.31 1p7mA15 HIS 122 HA 0.24 -0.11 0.26 -0.75 4.63 4.28 1p7mA15 HIS 122 HB2 0.01 -0.07 -0.13 -0.04 3.26 3.04 1p7mA15 HIS 122 HB3 -0.03 0.12 -0.14 -0.04 3.20 3.11 1p7mA15 HIS 122 HD2 -0.41 -0.04 -0.01 -0.04 6.97 6.47 1p7mA15 HIS 122 HE1 -0.26 -0.03 0.03 -0.04 7.75 7.45 1p7mA15 GLN 123 H 0.21 0.34 -0.79 -0.55 8.47 7.68 1p7mA15 GLN 123 HA -0.04 0.10 0.92 -0.75 4.36 4.59 1p7mA15 GLN 123 HB2 0.09 0.06 0.07 -0.04 2.15 2.32 1p7mA15 GLN 123 HB3 0.05 -0.06 0.08 -0.04 2.02 2.05 1p7mA15 GLN 123 HG2 0.07 0.10 -0.42 -0.04 2.40 2.11 1p7mA15 GLN 123 HG3 0.08 -0.02 0.05 -0.04 2.39 2.45 1p7mA15 GLN 123 HE21 0.02 0.09 0.07 -0.04 6.97 7.12 1p7mA15 GLN 123 HE22 0.02 -0.10 0.04 -0.04 7.69 7.61 1p7mA15 PRO 124 HA 0.18 0.14 0.45 -0.51 4.44 4.70 1p7mA15 PRO 124 HB2 0.04 -0.01 -0.06 -0.04 2.28 2.21 1p7mA15 PRO 124 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 1p7mA15 PRO 124 HG2 0.02 -0.02 0.08 -0.04 2.03 2.07 1p7mA15 PRO 124 HG3 0.00 0.01 0.07 -0.04 2.03 2.08 1p7mA15 PRO 124 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 1p7mA15 PRO 124 HD3 -0.04 0.14 0.18 -0.04 3.65 3.88 1p7mA15 GLN 125 H 0.07 0.47 0.37 -0.55 8.47 8.83 1p7mA15 GLN 125 HA 0.05 0.15 0.96 -0.75 4.36 4.77 1p7mA15 GLN 125 HB2 0.06 0.12 0.06 -0.04 2.15 2.34 1p7mA15 GLN 125 HB3 0.04 -0.12 0.00 -0.04 2.02 1.91 1p7mA15 GLN 125 HG2 0.06 0.09 0.04 -0.04 2.40 2.54 1p7mA15 GLN 125 HG3 0.05 -0.11 -0.03 -0.04 2.39 2.26 1p7mA15 GLN 125 HE21 0.04 0.06 0.10 -0.04 6.97 7.13 1p7mA15 GLN 125 HE22 0.04 0.07 0.13 -0.04 7.69 7.88 1p7mA15 MET 126 H 0.04 0.17 0.15 -0.55 8.47 8.28 1p7mA15 MET 126 HA 0.03 0.15 0.90 -0.75 4.52 4.85 1p7mA15 MET 126 HB2 0.03 -0.04 0.14 -0.04 2.15 2.24 1p7mA15 MET 126 HB3 0.05 0.04 -0.06 -0.04 2.03 2.02 1p7mA15 MET 126 HG2 0.01 0.03 -0.09 -0.04 2.63 2.54 1p7mA15 MET 126 HG3 0.02 0.01 -0.13 -0.04 2.56 2.42 1p7mA15 MET 126 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.02 1p7mA15 THR 127 H 0.05 0.80 0.32 -0.55 8.28 8.90 1p7mA15 THR 127 HA 0.04 -0.00 0.68 -0.75 4.39 4.36 1p7mA15 THR 127 HB 0.05 0.34 0.19 -0.04 4.32 4.86 1p7mA15 THR 127 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 1p7mA15 GLN 128 H 0.02 0.17 0.18 -0.55 8.47 8.29 1p7mA15 GLN 128 HA -0.00 0.15 0.53 -0.75 4.36 4.28 1p7mA15 GLN 128 HB2 0.00 -0.02 0.11 -0.04 2.15 2.19 1p7mA15 GLN 128 HB3 -0.01 -0.02 0.17 -0.04 2.02 2.12 1p7mA15 GLN 128 HG2 0.01 0.02 -0.08 -0.04 2.40 2.31 1p7mA15 GLN 128 HG3 0.02 0.10 0.02 -0.04 2.39 2.48 1p7mA15 GLN 128 HE21 0.02 0.05 0.04 -0.04 6.97 7.04 1p7mA15 GLN 128 HE22 0.01 -0.03 0.02 -0.04 7.69 7.66 1p7mA15 ALA 129 H 0.00 0.05 -0.74 -0.55 8.40 7.17 1p7mA15 ALA 129 HA -0.03 0.04 0.55 -0.75 4.34 4.14 1p7mA15 ALA 129 HB3 -0.01 -0.01 -0.14 -0.04 1.41 1.21 1p7mA15 THR 130 H -0.06 0.05 0.20 -0.55 8.28 7.92 1p7mA15 THR 130 HA -0.11 0.52 0.63 -0.75 4.39 4.68 1p7mA15 THR 130 HB -0.09 0.04 0.11 -0.04 4.32 4.34 1p7mA15 THR 130 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.02 1p7mA15 THR 131 H -0.08 0.01 0.07 -0.55 8.28 7.73 1p7mA15 THR 131 HA -0.13 0.26 0.85 -0.75 4.39 4.62 1p7mA15 THR 131 HB -0.09 -0.03 0.11 -0.04 4.32 4.26 1p7mA15 THR 131 HG23 -0.07 0.08 -0.22 -0.04 1.22 0.97 1p7mA15 LEU 132 H -0.17 0.19 0.13 -0.55 8.37 7.98 1p7mA15 LEU 132 HA -0.19 0.18 0.38 -0.75 4.35 3.97 1p7mA15 LEU 132 HB2 -0.14 -0.02 0.11 -0.04 1.64 1.55 1p7mA15 LEU 132 HB3 -0.16 0.06 0.05 -0.04 1.64 1.55 1p7mA15 LEU 132 HG -0.31 -0.02 0.12 -0.04 1.64 1.38 1p7mA15 LEU 132 HD13 -0.29 0.00 -0.00 -0.04 0.93 0.60 1p7mA15 LEU 132 HD23 -0.79 0.01 -0.01 -0.04 0.89 0.05 1p7mA15 SER 133 H -0.08 0.06 -0.21 -0.55 8.46 7.68 1p7mA15 SER 133 HA -0.05 0.15 0.46 -0.75 4.49 4.31 1p7mA15 SER 133 HB2 -0.05 -0.01 -0.02 -0.04 3.95 3.83 1p7mA15 SER 133 HB3 -0.04 0.05 0.09 -0.04 3.93 3.99 1p7mA15 GLU 134 H -0.07 0.35 -0.94 -0.55 8.60 7.40 1p7mA15 GLU 134 HA -0.04 0.17 0.69 -0.75 4.29 4.36 1p7mA15 GLU 134 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.00 1p7mA15 GLU 134 HB3 -0.05 -0.04 0.16 -0.04 1.99 2.02 1p7mA15 GLU 134 HG2 -0.04 -0.10 0.20 -0.04 2.34 2.36 1p7mA15 GLU 134 HG3 -0.03 0.08 0.22 -0.04 2.34 2.57 1p7mA15 ILE 135 H -0.04 0.25 -0.53 -0.55 8.25 7.38 1p7mA15 ILE 135 HA 0.03 0.14 0.75 -0.75 4.18 4.34 1p7mA15 ILE 135 HB 0.01 0.16 0.23 -0.04 1.89 2.25 1p7mA15 ILE 135 HG12 -0.03 0.00 -0.19 -0.04 1.49 1.23 1p7mA15 ILE 135 HG13 -0.03 -0.13 0.03 -0.04 1.21 1.03 1p7mA15 ILE 135 HG23 0.23 -0.02 -0.12 -0.04 0.93 0.98 1p7mA15 ILE 135 HD13 0.10 0.05 0.01 -0.04 0.88 0.99 1p7mA15 PRO 136 HA -0.07 0.02 0.31 -0.51 4.44 4.19 1p7mA15 PRO 136 HB2 0.01 -0.06 -0.10 -0.04 2.28 2.09 1p7mA15 PRO 136 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 1p7mA15 PRO 136 HG2 0.03 0.01 0.04 -0.04 2.03 2.07 1p7mA15 PRO 136 HG3 -0.00 0.07 0.02 -0.04 2.03 2.08 1p7mA15 PRO 136 HD2 0.06 0.07 0.19 -0.04 3.68 3.95 1p7mA15 PRO 136 HD3 0.01 0.46 0.20 -0.04 3.65 4.27 1p7mA15 THR 137 H -0.15 0.15 0.14 -0.55 8.28 7.87 1p7mA15 THR 137 HA -0.88 0.22 0.74 -0.75 4.39 3.71 1p7mA15 THR 137 HB -0.29 -0.07 0.10 -0.04 4.32 4.03 1p7mA15 THR 137 HG23 -0.26 0.06 -0.07 -0.04 1.22 0.91 1p7mA15 SER 138 H -0.07 0.07 -0.28 -0.55 8.46 7.63 1p7mA15 SER 138 HA 0.00 0.15 0.72 -0.75 4.49 4.60 1p7mA15 SER 138 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.90 1p7mA15 SER 138 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 1p7mA15 THR 139 H 0.05 0.14 -0.03 -0.55 8.28 7.89 1p7mA15 THR 139 HA 0.02 0.31 0.84 -0.75 4.39 4.80 1p7mA15 THR 139 HB 0.04 0.02 0.06 -0.04 4.32 4.40 1p7mA15 THR 139 HG23 0.07 0.05 -0.12 -0.04 1.22 1.18 1p7mA15 PRO 140 HA -0.03 0.08 0.33 -0.51 4.44 4.31 1p7mA15 PRO 140 HB2 0.01 0.11 -0.01 -0.04 2.28 2.35 1p7mA15 PRO 140 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1p7mA15 PRO 140 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 1p7mA15 PRO 140 HG3 0.02 0.10 0.10 -0.04 2.03 2.21 1p7mA15 PRO 140 HD2 0.02 0.11 0.25 -0.04 3.68 4.02 1p7mA15 PRO 140 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1p7mA15 ALA 141 H -0.00 0.12 -0.31 -0.55 8.40 7.67 1p7mA15 ALA 141 HA -0.20 0.16 0.47 -0.75 4.34 4.01 1p7mA15 ALA 141 HB3 0.06 0.04 -0.05 -0.04 1.41 1.42 1p7mA15 SER 142 H 0.01 0.03 -0.23 -0.55 8.46 7.72 1p7mA15 SER 142 HA 0.05 0.11 0.32 -0.75 4.49 4.21 1p7mA15 SER 142 HB2 0.07 -0.16 0.11 -0.04 3.95 3.93 1p7mA15 SER 142 HB3 0.13 0.04 -0.11 -0.04 3.93 3.94 1p7mA15 ASP 143 H -0.04 0.88 -0.08 -0.55 8.40 8.62 1p7mA15 ASP 143 HA -0.03 0.00 0.43 -0.75 4.63 4.28 1p7mA15 ASP 143 HB2 -0.02 -0.02 -0.05 -0.04 2.71 2.57 1p7mA15 ASP 143 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.67 1p7mA15 ALA 144 H -0.23 0.43 -0.36 -0.55 8.40 7.70 1p7mA15 ALA 144 HA -0.20 0.02 0.47 -0.75 4.34 3.88 1p7mA15 ALA 144 HB3 -0.94 0.05 0.12 -0.04 1.41 0.60 1p7mA15 LEU 145 H -0.27 0.42 -0.37 -0.55 8.37 7.60 1p7mA15 LEU 145 HA 0.21 0.02 0.42 -0.75 4.35 4.25 1p7mA15 LEU 145 HB2 -0.01 0.19 0.15 -0.04 1.64 1.93 1p7mA15 LEU 145 HB3 0.00 0.04 0.16 -0.04 1.64 1.79 1p7mA15 LEU 145 HG 0.09 -0.06 -0.03 -0.04 1.64 1.60 1p7mA15 LEU 145 HD13 0.15 -0.00 -0.00 -0.04 0.93 1.03 1p7mA15 LEU 145 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.52 1p7mA15 SER 146 H -0.04 0.51 -0.12 -0.55 8.46 8.27 1p7mA15 SER 146 HA -0.01 0.04 0.40 -0.75 4.49 4.16 1p7mA15 SER 146 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 1p7mA15 SER 146 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 1p7mA15 LYS 147 H -0.03 0.39 -0.32 -0.55 8.42 7.91 1p7mA15 LYS 147 HA 0.00 -0.00 0.38 -0.75 4.32 3.94 1p7mA15 LYS 147 HB2 -0.02 0.03 0.12 -0.04 1.87 1.97 1p7mA15 LYS 147 HB3 -0.00 0.14 0.14 -0.04 1.79 2.02 1p7mA15 LYS 147 HG2 0.02 0.01 -0.18 -0.04 1.46 1.28 1p7mA15 LYS 147 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 1p7mA15 LYS 147 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1p7mA15 LYS 147 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1p7mA15 LYS 147 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1p7mA15 LYS 147 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1p7mA15 ALA 148 H 0.04 0.52 -0.21 -0.55 8.40 8.21 1p7mA15 ALA 148 HA -0.02 0.04 0.43 -0.75 4.34 4.04 1p7mA15 ALA 148 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1p7mA15 LEU 149 H -0.00 0.64 -0.05 -0.55 8.37 8.41 1p7mA15 LEU 149 HA 0.05 0.03 0.42 -0.75 4.35 4.09 1p7mA15 LEU 149 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 1p7mA15 LEU 149 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1p7mA15 LEU 149 HG 0.04 0.22 0.09 -0.04 1.64 1.95 1p7mA15 LEU 149 HD13 -0.22 -0.03 -0.08 -0.04 0.93 0.56 1p7mA15 LEU 149 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.85 1p7mA15 LYS 150 H 0.02 0.76 -0.17 -0.55 8.42 8.48 1p7mA15 LYS 150 HA 0.07 0.17 0.43 -0.75 4.32 4.23 1p7mA15 LYS 150 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 1p7mA15 LYS 150 HB3 0.01 0.04 0.12 -0.04 1.79 1.93 1p7mA15 LYS 150 HG2 0.01 -0.00 -0.13 -0.04 1.46 1.30 1p7mA15 LYS 150 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 1p7mA15 LYS 150 HD2 0.00 0.03 -0.05 -0.04 1.69 1.62 1p7mA15 LYS 150 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 1p7mA15 LYS 150 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1p7mA15 LYS 150 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 1p7mA15 LYS 151 H 0.01 0.53 -0.28 -0.55 8.42 8.12 1p7mA15 LYS 151 HA 0.01 0.04 0.55 -0.75 4.32 4.16 1p7mA15 LYS 151 HB2 -0.02 0.13 0.13 -0.04 1.87 2.08 1p7mA15 LYS 151 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1p7mA15 LYS 151 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1p7mA15 LYS 151 HG3 0.00 0.11 0.07 -0.04 1.46 1.60 1p7mA15 LYS 151 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 1p7mA15 LYS 151 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1p7mA15 LYS 151 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1p7mA15 LYS 151 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1p7mA15 ARG 152 H 0.03 0.28 -0.53 -0.55 8.46 7.69 1p7mA15 ARG 152 HA -0.02 0.08 0.54 -0.75 4.34 4.18 1p7mA15 ARG 152 HB2 -0.04 0.19 0.14 -0.04 1.90 2.15 1p7mA15 ARG 152 HB3 0.19 -0.04 0.02 -0.04 1.80 1.93 1p7mA15 ARG 152 HG2 -0.07 -0.06 0.02 -0.04 1.67 1.51 1p7mA15 ARG 152 HG3 -0.04 -0.00 0.13 -0.04 1.67 1.72 1p7mA15 ARG 152 HD2 -0.38 -0.06 -0.04 -0.04 3.22 2.70 1p7mA15 ARG 152 HD3 -0.19 -0.01 -0.05 -0.04 3.22 2.94 1p7mA15 GLY 153 H 0.05 0.24 -0.78 -0.55 8.43 7.40 1p7mA15 GLY 153 HA2 0.03 -0.01 0.20 -0.51 4.01 3.71 1p7mA15 GLY 153 HA3 0.01 0.06 0.54 -0.51 4.01 4.11 1p7mA15 PHE 154 H 0.18 0.44 -0.08 -0.55 8.34 8.33 1p7mA15 PHE 154 HA 0.07 0.08 0.75 -0.75 4.62 4.77 1p7mA15 PHE 154 HB2 0.08 0.10 0.02 -0.04 3.15 3.32 1p7mA15 PHE 154 HB3 0.04 -0.09 -0.15 -0.04 3.06 2.82 1p7mA15 PHE 154 HD2 0.16 0.11 -0.10 -0.04 7.28 7.41 1p7mA15 PHE 154 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 1p7mA15 PHE 154 HZ -0.52 -0.05 -0.01 -0.04 7.32 6.69 1p7mA15 LYS 155 H 0.17 0.17 0.03 -0.55 8.42 8.24 1p7mA15 LYS 155 HA 0.07 0.12 0.60 -0.75 4.32 4.36 1p7mA15 LYS 155 HB2 0.22 0.05 0.02 -0.04 1.87 2.12 1p7mA15 LYS 155 HB3 -0.03 -0.12 0.09 -0.04 1.79 1.69 1p7mA15 LYS 155 HG2 0.02 0.03 -0.13 -0.04 1.46 1.33 1p7mA15 LYS 155 HG3 0.05 0.11 -0.16 -0.04 1.46 1.42 1p7mA15 LYS 155 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.57 1p7mA15 LYS 155 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 1p7mA15 LYS 155 HE2 0.06 0.08 0.01 -0.04 2.99 3.10 1p7mA15 LYS 155 HE3 0.15 -0.04 0.02 -0.04 2.99 3.08 1p7mA15 PHE 156 H -0.23 0.08 0.09 -0.55 8.34 7.73 1p7mA15 PHE 156 HA -0.00 -0.07 0.37 -0.75 4.62 4.17 1p7mA15 PHE 156 HB2 0.01 0.24 -0.17 -0.04 3.15 3.19 1p7mA15 PHE 156 HB3 -0.03 -0.02 0.21 -0.04 3.06 3.18 1p7mA15 PHE 156 HD2 -0.02 0.04 -0.12 -0.04 7.28 7.14 1p7mA15 PHE 156 HE2 -0.03 0.01 -0.00 -0.04 7.38 7.32 1p7mA15 PHE 156 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 1p7mA15 VAL 157 H 0.00 0.03 -0.11 -0.55 8.24 7.62 1p7mA15 VAL 157 HA 0.01 0.19 0.64 -0.75 4.13 4.21 1p7mA15 VAL 157 HB -0.04 -0.06 0.04 -0.04 2.12 2.02 1p7mA15 VAL 157 HG13 0.01 0.08 -0.58 -0.04 0.97 0.43 1p7mA15 VAL 157 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 1p7mA15 GLY 158 H 0.02 0.12 -0.04 -0.55 8.43 7.99 1p7mA15 GLY 158 HA2 -0.00 0.11 0.36 -0.51 4.01 3.97 1p7mA15 GLY 158 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 1p7mA15 THR 159 H 0.01 0.18 0.20 -0.55 8.28 8.13 1p7mA15 THR 159 HA 0.04 0.13 0.42 -0.75 4.39 4.21 1p7mA15 THR 159 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 1p7mA15 THR 159 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 1p7mA15 THR 160 H 0.06 0.01 -0.36 -0.55 8.28 7.44 1p7mA15 THR 160 HA 0.21 0.16 0.49 -0.75 4.39 4.50 1p7mA15 THR 160 HB 0.17 0.06 0.02 -0.04 4.32 4.53 1p7mA15 THR 160 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1p7mA15 ILE 161 H 0.09 0.09 -0.49 -0.55 8.25 7.39 1p7mA15 ILE 161 HA 0.09 0.08 0.28 -0.75 4.18 3.88 1p7mA15 ILE 161 HB 0.03 0.13 -0.24 -0.04 1.89 1.76 1p7mA15 ILE 161 HG12 0.06 -0.19 -0.07 -0.04 1.49 1.25 1p7mA15 ILE 161 HG13 0.07 -0.08 -0.22 -0.04 1.21 0.93 1p7mA15 ILE 161 HG23 -0.00 0.06 -0.16 -0.04 0.93 0.78 1p7mA15 ILE 161 HD13 0.08 0.03 -0.22 -0.04 0.88 0.73 1p7mA15 CYS 162 H 0.08 0.50 -0.25 -0.55 8.50 8.28 1p7mA15 CYS 162 HA 0.06 0.05 0.37 -0.75 4.58 4.30 1p7mA15 CYS 162 HB2 0.06 0.05 0.13 -0.04 2.97 3.17 1p7mA15 CYS 162 HB3 0.07 -0.03 0.07 -0.04 2.97 3.04 1p7mA15 TYR 163 H 0.23 0.49 -0.24 -0.55 8.29 8.23 1p7mA15 TYR 163 HA 0.07 -0.03 0.42 -0.75 4.56 4.26 1p7mA15 TYR 163 HB2 0.04 -0.13 -0.02 -0.04 3.06 2.91 1p7mA15 TYR 163 HB3 0.05 0.21 0.22 -0.04 2.98 3.41 1p7mA15 TYR 163 HD2 0.06 0.00 0.05 -0.04 7.15 7.22 1p7mA15 TYR 163 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.81 1p7mA15 SER 164 H 0.14 0.73 -0.11 -0.55 8.46 8.67 1p7mA15 SER 164 HA -0.75 0.01 0.38 -0.75 4.49 3.37 1p7mA15 SER 164 HB2 0.04 0.06 0.06 -0.04 3.95 4.08 1p7mA15 SER 164 HB3 -0.04 -0.09 0.03 -0.04 3.93 3.79 1p7mA15 PHE 165 H 0.08 0.43 -0.54 -0.55 8.34 7.76 1p7mA15 PHE 165 HA -0.13 -0.03 0.33 -0.75 4.62 4.04 1p7mA15 PHE 165 HB2 -0.10 -0.04 0.01 -0.04 3.15 2.99 1p7mA15 PHE 165 HB3 -0.08 0.20 0.18 -0.04 3.06 3.31 1p7mA15 PHE 165 HD2 -0.10 0.09 -0.02 -0.04 7.28 7.21 1p7mA15 PHE 165 HE2 -0.14 -0.03 -0.09 -0.04 7.38 7.07 1p7mA15 PHE 165 HZ -0.27 -0.01 -0.11 -0.04 7.32 6.90 1p7mA15 MET 166 H -0.15 0.47 -0.18 -0.55 8.47 8.06 1p7mA15 MET 166 HA -1.07 -0.04 0.40 -0.75 4.52 3.06 1p7mA15 MET 166 HB2 -0.20 -0.04 -0.05 -0.04 2.15 1.82 1p7mA15 MET 166 HB3 -0.14 -0.01 0.03 -0.04 2.03 1.86 1p7mA15 MET 166 HG2 -0.04 0.15 0.22 -0.04 2.63 2.92 1p7mA15 MET 166 HG3 -0.20 0.11 0.02 -0.04 2.56 2.45 1p7mA15 MET 166 HE3 0.07 -0.03 -0.14 -0.04 2.10 1.96 1p7mA15 GLN 167 H -0.35 0.36 -0.42 -0.55 8.47 7.51 1p7mA15 GLN 167 HA 0.00 0.07 0.33 -0.75 4.36 4.00 1p7mA15 GLN 167 HB2 -0.23 0.15 0.12 -0.04 2.15 2.15 1p7mA15 GLN 167 HB3 0.24 -0.05 -0.01 -0.04 2.02 2.16 1p7mA15 GLN 167 HG2 -0.63 0.26 0.05 -0.04 2.40 2.04 1p7mA15 GLN 167 HG3 -0.36 -0.08 -0.02 -0.04 2.39 1.88 1p7mA15 GLN 167 HE21 0.19 0.07 -0.04 -0.04 6.97 7.14 1p7mA15 GLN 167 HE22 0.31 -0.06 -0.01 -0.04 7.69 7.88 1p7mA15 ALA 168 H -0.35 0.32 -0.27 -0.55 8.40 7.54 1p7mA15 ALA 168 HA -0.34 0.14 0.73 -0.75 4.34 4.11 1p7mA15 ALA 168 HB3 -0.57 -0.02 0.02 -0.04 1.41 0.80 1p7mA15 CYS 169 H -0.48 0.51 0.02 -0.55 8.50 8.00 1p7mA15 CYS 169 HA -0.18 -0.03 0.27 -0.75 4.58 3.88 1p7mA15 CYS 169 HB2 -0.36 -0.10 -0.02 -0.04 2.97 2.45 1p7mA15 CYS 169 HB3 -1.22 0.22 0.07 -0.04 2.97 1.99 1p7mA15 GLY 170 H -0.17 0.24 -0.66 -0.55 8.43 7.29 1p7mA15 GLY 170 HA2 0.03 0.04 0.07 -0.51 4.01 3.64 1p7mA15 GLY 170 HA3 0.02 0.48 0.61 -0.51 4.01 4.60 1p7mA15 LEU 171 H -0.28 0.04 -0.16 -0.55 8.37 7.41 1p7mA15 LEU 171 HA -0.21 0.08 0.31 -0.75 4.35 3.77 1p7mA15 LEU 171 HB2 -0.32 -0.05 0.07 -0.04 1.64 1.29 1p7mA15 LEU 171 HB3 -0.18 -0.01 -0.07 -0.04 1.64 1.35 1p7mA15 LEU 171 HG -0.81 0.02 -0.15 -0.04 1.64 0.65 1p7mA15 LEU 171 HD13 -0.30 -0.03 -0.11 -0.04 0.93 0.45 1p7mA15 LEU 171 HD23 -0.73 0.01 -0.10 -0.04 0.89 0.02 1p7mA15 VAL 172 H -0.07 0.16 -0.29 -0.55 8.24 7.50 1p7mA15 VAL 172 HA 0.02 0.24 1.03 -0.75 4.13 4.67 1p7mA15 VAL 172 HB 0.04 0.02 -0.11 -0.04 2.12 2.03 1p7mA15 VAL 172 HG13 -0.00 -0.00 -0.33 -0.04 0.97 0.60 1p7mA15 VAL 172 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 1p7mA15 ASN 173 H 0.02 0.73 0.41 -0.55 8.53 9.15 1p7mA15 ASN 173 HA -0.00 0.22 0.89 -0.75 4.76 5.11 1p7mA15 ASN 173 HB2 -0.03 -0.04 0.10 -0.04 2.88 2.87 1p7mA15 ASN 173 HB3 -0.10 -0.09 0.17 -0.04 2.79 2.72 1p7mA15 ASN 173 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 1p7mA15 ASN 173 HD22 -0.01 -0.08 -0.03 -0.04 7.74 7.58 1p7mA15 ASP 174 H -0.16 0.16 0.19 -0.55 8.40 8.05 1p7mA15 ASP 174 HA 0.08 -0.08 0.47 -0.75 4.63 4.35 1p7mA15 ASP 174 HB2 0.07 0.16 0.69 -0.04 2.71 3.59 1p7mA15 ASP 174 HB3 0.17 -0.12 0.26 -0.04 2.70 2.96 1p7mA15 HIS 175 H -0.46 0.12 0.18 -0.55 8.41 7.70 1p7mA15 HIS 175 HA -0.07 0.13 0.35 -0.75 4.63 4.28 1p7mA15 HIS 175 HB2 -0.13 -0.10 0.11 -0.04 3.26 3.11 1p7mA15 HIS 175 HB3 -0.20 -0.04 0.05 -0.04 3.20 2.97 1p7mA15 HIS 175 HD2 -0.28 0.05 0.04 -0.04 6.97 6.72 1p7mA15 HIS 175 HE1 -0.66 0.06 0.05 -0.04 7.75 7.15 1p7mA15 VAL 176 H -0.02 -0.13 -0.26 -0.55 8.24 7.29 1p7mA15 VAL 176 HA -0.07 0.28 0.30 -0.75 4.13 3.89 1p7mA15 VAL 176 HB -0.15 0.17 -0.22 -0.04 2.12 1.88 1p7mA15 VAL 176 HG13 -0.25 -0.05 -0.37 -0.04 0.97 0.26 1p7mA15 VAL 176 HG23 -0.14 -0.07 -0.20 -0.04 0.95 0.50 1p7mA15 VAL 177 H -0.05 0.04 -0.11 -0.55 8.24 7.57 1p7mA15 VAL 177 HA -0.52 -0.07 0.39 -0.75 4.13 3.17 1p7mA15 VAL 177 HB -0.16 0.07 -0.14 -0.04 2.12 1.84 1p7mA15 VAL 177 HG13 -0.27 -0.01 -0.08 -0.04 0.97 0.56 1p7mA15 VAL 177 HG23 -0.06 -0.03 -0.24 -0.04 0.95 0.58 1p7mA15 GLY 178 H -0.63 0.00 0.06 -0.55 8.43 7.32 1p7mA15 GLY 178 HA2 -0.27 0.03 0.23 -0.51 4.01 3.50 1p7mA15 GLY 178 HA3 -0.19 0.26 0.83 -0.51 4.01 4.40 1p7mA15 CYS 179 H -0.09 -0.16 -0.09 -0.55 8.50 7.61 1p7mA15 CYS 179 HA -0.03 0.24 0.42 -0.75 4.58 4.45 1p7mA15 CYS 179 HB2 0.03 -0.06 0.14 -0.04 2.97 3.04 1p7mA15 CYS 179 HB3 0.00 -0.12 0.17 -0.04 2.97 2.98 1p7mA15 CYS 180 H -0.01 0.25 0.24 -0.55 8.50 8.43 1p7mA15 CYS 180 HA 0.01 0.12 0.29 -0.75 4.58 4.25 1p7mA15 CYS 180 HB2 -0.02 0.01 -0.06 -0.04 2.97 2.86 1p7mA15 CYS 180 HB3 0.00 -0.11 0.08 -0.04 2.97 2.90 1p7mA15 CYS 181 H 0.08 -0.00 -0.32 -0.55 8.50 7.71 1p7mA15 CYS 181 HA 0.03 0.08 0.38 -0.75 4.58 4.32 1p7mA15 CYS 181 HB2 0.13 -0.07 -0.02 -0.04 2.97 2.97 1p7mA15 CYS 181 HB3 0.03 0.05 0.02 -0.04 2.97 3.04 1p7mA15 TYR 182 H 0.09 0.59 -0.55 -0.55 8.29 7.87 1p7mA15 TYR 182 HA -0.14 -0.04 0.40 -0.75 4.56 4.03 1p7mA15 TYR 182 HB2 -0.13 -0.32 0.15 -0.04 3.06 2.72 1p7mA15 TYR 182 HB3 -0.07 0.15 -0.09 -0.04 2.98 2.93 1p7mA15 TYR 182 HD2 -0.11 -0.12 -0.29 -0.04 7.15 6.59 1p7mA15 TYR 182 HE2 -0.06 0.06 0.05 -0.04 6.85 6.86 1p7mA15 PRO 183 HA -0.06 0.10 0.51 -0.51 4.44 4.48 1p7mA15 PRO 183 HB2 -0.14 -0.08 0.06 -0.04 2.28 2.08 1p7mA15 PRO 183 HB3 -0.16 0.09 0.14 -0.04 2.02 2.06 1p7mA15 PRO 183 HG2 -0.57 -0.00 0.16 -0.04 2.03 1.58 1p7mA15 PRO 183 HG3 -0.34 0.06 0.12 -0.04 2.03 1.84 1p7mA15 PRO 183 HD2 -1.75 -0.03 0.24 -0.04 3.68 2.11 1p7mA15 PRO 183 HD3 -0.47 0.21 0.26 -0.04 3.65 3.62 1p7mA15 GLY 184 H 0.03 0.21 0.20 -0.55 8.43 8.33 1p7mA15 GLY 184 HA2 0.15 0.19 0.66 -0.51 4.01 4.50 1p7mA15 GLY 184 HA3 0.06 0.03 0.33 -0.51 4.01 3.92 1p7mA15 ASN 185 H -0.00 0.05 -0.39 -0.55 8.53 7.65 1p7mA15 ASN 185 HA -0.01 0.02 0.24 -0.75 4.76 4.25 1p7mA15 ASN 185 HB2 0.02 0.21 -0.06 -0.04 2.88 3.01 1p7mA15 ASN 185 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 1p7mA15 ASN 185 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 1p7mA15 ASN 185 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 1p7mA15 LYS 186 H 0.01 -0.09 -0.51 -0.55 8.42 7.27 1p7mA15 LYS 186 HA 0.00 0.22 0.80 -0.75 4.32 4.59 1p7mA15 LYS 186 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.80 1p7mA15 LYS 186 HB3 0.01 0.09 -0.05 -0.04 1.79 1.79 1p7mA15 LYS 186 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1p7mA15 LYS 186 HG3 0.01 -0.15 0.02 -0.04 1.46 1.30 1p7mA15 LYS 186 HD2 0.00 -0.10 -0.46 -0.04 1.69 1.09 1p7mA15 LYS 186 HD3 0.00 0.01 -0.10 -0.04 1.68 1.56 1p7mA15 LYS 186 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1p7mA15 LYS 186 HE3 0.00 0.01 -0.04 -0.04 2.99 2.91 1p7mA15 PRO 187 HA -0.00 0.07 0.11 -0.51 4.44 4.11 1p7mA15 PRO 187 HB2 -0.00 0.02 0.04 -0.04 2.28 2.29 1p7mA15 PRO 187 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1p7mA15 PRO 187 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1p7mA15 PRO 187 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1p7mA15 PRO 187 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 1p7mA15 PRO 187 HD3 -0.00 0.20 0.17 -0.04 3.65 3.98