============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 4 1.000 -8.018 13.670 5.765 -99.200 -91.000 TYR 9 0.840 -0.120 15.266 2.467 -99.200 -91.000 TYR 17 0.840 10.869 8.158 -12.854 -99.200 -91.000 PHE 18 1.000 16.407 15.343 -9.851 -99.200 -91.000 TYR 24 0.840 8.154 5.910 -2.121 -99.200 -91.000 HIS 43 0.900 -3.324 8.381 -3.510 -99.200 -91.000 TYR 44 0.840 -5.893 9.410 4.070 -99.200 -91.000 PHE 47 1.000 3.256 4.189 8.694 -99.200 -91.000 TYR 62 0.840 -4.719 -6.822 11.023 -99.200 -91.000 TYR 63 0.840 -0.419 -1.330 8.509 -99.200 -91.000 TRP 66 1.040 -7.344 -1.676 11.292 -99.200 -91.000 TRP6 66 1.020 -9.666 -2.192 10.946 -99.200 -91.000 TYR 73 0.840 -13.740 3.515 12.071 -99.200 -91.000 PHE 76 1.000 -15.746 6.082 4.084 -99.200 -91.000 TYR 91 0.840 13.856 -2.494 -7.533 -99.200 -91.000 TYR 92 0.840 12.841 6.752 -6.265 -99.200 -91.000 PHE 104 1.000 5.388 -10.961 -3.154 -99.200 -91.000 PHE 111 1.000 8.079 -11.372 1.725 -99.200 -91.000 HIS 119 0.900 18.863 -4.854 -3.045 -99.200 -91.000 PHE 125 1.000 9.342 -2.269 0.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssnA15 SER 1 H -0.11 0.00 -0.21 -0.55 8.46 7.59 1ssnA15 SER 1 HA -0.32 -0.05 0.16 -0.75 4.49 3.52 1ssnA15 SER 1 HB2 -0.07 0.11 -0.14 -0.04 3.95 3.80 1ssnA15 SER 1 HB3 -0.00 -0.06 -0.01 -0.04 3.93 3.82 1ssnA15 SER 2 H 0.09 0.19 0.07 -0.55 8.46 8.27 1ssnA15 SER 2 HA 0.16 0.13 0.52 -0.75 4.49 4.54 1ssnA15 SER 2 HB2 0.07 -0.05 0.10 -0.04 3.95 4.03 1ssnA15 SER 2 HB3 -0.00 0.14 -0.27 -0.04 3.93 3.76 1ssnA15 SER 3 H 0.16 0.20 0.07 -0.55 8.46 8.34 1ssnA15 SER 3 HA 0.22 -0.06 0.48 -0.75 4.49 4.37 1ssnA15 SER 3 HB2 0.10 0.00 -0.03 -0.04 3.95 3.99 1ssnA15 SER 3 HB3 0.12 0.14 0.08 -0.04 3.93 4.23 1ssnA15 PHE 4 H 0.32 0.13 0.25 -0.55 8.34 8.49 1ssnA15 PHE 4 HA -0.02 0.09 0.55 -0.75 4.62 4.49 1ssnA15 PHE 4 HB2 -0.04 0.00 0.14 -0.04 3.15 3.21 1ssnA15 PHE 4 HB3 -0.16 -0.04 0.24 -0.04 3.06 3.06 1ssnA15 PHE 4 HD2 -0.55 -0.02 -0.04 -0.04 7.28 6.63 1ssnA15 PHE 4 HE2 -0.21 0.02 -0.04 -0.04 7.38 7.11 1ssnA15 PHE 4 HZ -0.13 0.03 -0.03 -0.04 7.32 7.16 1ssnA15 ASP 5 H -0.23 0.22 0.17 -0.55 8.40 8.01 1ssnA15 ASP 5 HA -0.05 -0.03 0.10 -0.75 4.63 3.90 1ssnA15 ASP 5 HB2 -0.09 0.07 0.12 -0.04 2.71 2.77 1ssnA15 ASP 5 HB3 -0.20 0.01 0.21 -0.04 2.70 2.68 1ssnA15 LYS 6 H 0.04 0.23 0.22 -0.55 8.42 8.35 1ssnA15 LYS 6 HA -0.07 0.11 0.63 -0.75 4.32 4.24 1ssnA15 LYS 6 HB2 0.35 0.03 0.21 -0.04 1.87 2.42 1ssnA15 LYS 6 HB3 0.32 0.06 0.19 -0.04 1.79 2.32 1ssnA15 LYS 6 HG2 -0.60 -0.06 -0.64 -0.04 1.46 0.12 1ssnA15 LYS 6 HG3 0.12 -0.08 -0.07 -0.04 1.46 1.40 1ssnA15 LYS 6 HD2 -0.56 -0.01 0.03 -0.04 1.69 1.11 1ssnA15 LYS 6 HD3 -0.38 0.15 0.16 -0.04 1.68 1.56 1ssnA15 LYS 6 HE2 -0.63 -0.02 -0.07 -0.04 2.99 2.23 1ssnA15 LYS 6 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.77 1ssnA15 GLY 7 H 0.01 0.19 -0.03 -0.55 8.43 8.05 1ssnA15 GLY 7 HA2 0.06 -0.00 0.43 -0.51 4.01 3.99 1ssnA15 GLY 7 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 1ssnA15 LYS 8 H -0.04 0.17 0.18 -0.55 8.42 8.17 1ssnA15 LYS 8 HA -0.38 -0.05 0.26 -0.75 4.32 3.40 1ssnA15 LYS 8 HB2 -0.12 0.10 -0.17 -0.04 1.87 1.64 1ssnA15 LYS 8 HB3 -0.16 0.03 0.11 -0.04 1.79 1.73 1ssnA15 LYS 8 HG2 -0.21 0.01 -0.05 -0.04 1.46 1.17 1ssnA15 LYS 8 HG3 -0.60 -0.01 -0.02 -0.04 1.46 0.79 1ssnA15 LYS 8 HD2 -0.32 0.01 -0.05 -0.04 1.69 1.28 1ssnA15 LYS 8 HD3 -0.59 -0.04 -0.00 -0.04 1.68 1.01 1ssnA15 LYS 8 HE2 -0.09 -0.02 -0.31 -0.04 2.99 2.52 1ssnA15 LYS 8 HE3 -0.09 0.03 -0.09 -0.04 2.99 2.80 1ssnA15 TYR 9 H 0.22 0.09 -0.11 -0.55 8.29 7.93 1ssnA15 TYR 9 HA -0.00 0.19 0.65 -0.75 4.56 4.64 1ssnA15 TYR 9 HB2 0.03 -0.04 -0.19 -0.04 3.06 2.82 1ssnA15 TYR 9 HB3 0.11 0.13 0.08 -0.04 2.98 3.25 1ssnA15 TYR 9 HD2 0.09 -0.04 0.04 -0.04 7.15 7.20 1ssnA15 TYR 9 HE2 0.06 -0.09 -0.05 -0.04 6.85 6.74 1ssnA15 LYS 10 H 0.10 0.30 -0.19 -0.55 8.42 8.07 1ssnA15 LYS 10 HA -0.12 -0.06 -0.00 -0.75 4.32 3.38 1ssnA15 LYS 10 HB2 -0.22 0.17 0.02 -0.04 1.87 1.80 1ssnA15 LYS 10 HB3 -0.15 -0.15 -0.04 -0.04 1.79 1.41 1ssnA15 LYS 10 HG2 -0.04 0.05 -0.58 -0.04 1.46 0.84 1ssnA15 LYS 10 HG3 -0.10 -0.01 -0.19 -0.04 1.46 1.12 1ssnA15 LYS 10 HD2 0.09 -0.15 -0.26 -0.04 1.69 1.33 1ssnA15 LYS 10 HD3 0.17 0.06 -0.13 -0.04 1.68 1.73 1ssnA15 LYS 10 HE2 -0.05 -0.08 -0.12 -0.04 2.99 2.71 1ssnA15 LYS 10 HE3 -0.08 -0.02 -0.41 -0.04 2.99 2.44 1ssnA15 LYS 11 H -0.20 0.06 0.02 -0.55 8.42 7.74 1ssnA15 LYS 11 HA -0.14 0.10 0.38 -0.75 4.32 3.90 1ssnA15 LYS 11 HB2 -0.17 0.05 0.28 -0.04 1.87 1.99 1ssnA15 LYS 11 HB3 -0.14 -0.26 0.11 -0.04 1.79 1.46 1ssnA15 LYS 11 HG2 -0.09 0.06 0.04 -0.04 1.46 1.43 1ssnA15 LYS 11 HG3 -0.05 -0.01 -0.20 -0.04 1.46 1.17 1ssnA15 LYS 11 HD2 0.01 0.03 0.10 -0.04 1.69 1.80 1ssnA15 LYS 11 HD3 -0.04 -0.00 0.11 -0.04 1.68 1.71 1ssnA15 LYS 11 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 1ssnA15 LYS 11 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1ssnA15 GLY 12 H -0.17 -0.18 -0.14 -0.55 8.43 7.39 1ssnA15 GLY 12 HA2 -0.11 0.17 0.29 -0.51 4.01 3.84 1ssnA15 GLY 12 HA3 -0.04 0.12 0.41 -0.51 4.01 3.99 1ssnA15 ASP 13 H -0.04 -0.06 0.01 -0.55 8.40 7.76 1ssnA15 ASP 13 HA 0.07 0.16 0.26 -0.75 4.63 4.36 1ssnA15 ASP 13 HB2 0.10 -0.15 -0.13 -0.04 2.71 2.50 1ssnA15 ASP 13 HB3 0.14 0.18 0.03 -0.04 2.70 3.01 1ssnA15 ASP 14 H -0.08 -0.14 -0.45 -0.55 8.40 7.19 1ssnA15 ASP 14 HA -0.37 -0.07 0.31 -0.75 4.63 3.75 1ssnA15 ASP 14 HB2 -0.29 -0.13 -0.04 -0.04 2.71 2.21 1ssnA15 ASP 14 HB3 -0.17 0.16 -0.05 -0.04 2.70 2.60 1ssnA15 ALA 15 H 0.14 0.02 0.09 -0.55 8.40 8.10 1ssnA15 ALA 15 HA 0.03 0.11 0.45 -0.75 4.34 4.17 1ssnA15 ALA 15 HB3 0.16 0.06 0.09 -0.04 1.41 1.67 1ssnA15 SER 16 H -0.10 0.04 0.03 -0.55 8.46 7.88 1ssnA15 SER 16 HA -0.68 -0.02 0.40 -0.75 4.49 3.43 1ssnA15 SER 16 HB2 -0.07 0.03 0.06 -0.04 3.95 3.94 1ssnA15 SER 16 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 1ssnA15 TYR 17 H -1.40 -0.02 0.17 -0.55 8.29 6.49 1ssnA15 TYR 17 HA -0.14 -0.10 0.34 -0.75 4.56 3.90 1ssnA15 TYR 17 HB2 -0.10 0.07 -0.38 -0.04 3.06 2.60 1ssnA15 TYR 17 HB3 0.01 0.03 0.08 -0.04 2.98 3.07 1ssnA15 TYR 17 HD2 0.01 -0.06 0.01 -0.04 7.15 7.07 1ssnA15 TYR 17 HE2 0.02 0.00 -0.00 -0.04 6.85 6.83 1ssnA15 PHE 18 H 0.47 -0.04 0.12 -0.55 8.34 8.33 1ssnA15 PHE 18 HA 0.14 -0.12 0.40 -0.75 4.62 4.28 1ssnA15 PHE 18 HB2 0.06 -0.07 -0.01 -0.04 3.15 3.09 1ssnA15 PHE 18 HB3 0.06 0.23 -0.04 -0.04 3.06 3.27 1ssnA15 PHE 18 HD2 0.05 0.01 0.03 -0.04 7.28 7.33 1ssnA15 PHE 18 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1ssnA15 PHE 18 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1ssnA15 GLU 19 H -0.07 -0.09 0.06 -0.55 8.60 7.95 1ssnA15 GLU 19 HA -0.13 -0.03 0.35 -0.75 4.29 3.73 1ssnA15 GLU 19 HB2 -0.29 0.19 -0.01 -0.04 2.09 1.94 1ssnA15 GLU 19 HB3 -0.21 0.04 0.03 -0.04 1.99 1.82 1ssnA15 GLU 19 HG2 -1.88 -0.05 -0.48 -0.04 2.34 -0.11 1ssnA15 GLU 19 HG3 -0.62 0.03 -0.10 -0.04 2.34 1.61 1ssnA15 PRO 20 HA -0.10 0.07 0.61 -0.51 4.44 4.52 1ssnA15 PRO 20 HB2 -0.07 0.07 0.15 -0.04 2.28 2.39 1ssnA15 PRO 20 HB3 -0.12 -0.11 0.07 -0.04 2.02 1.81 1ssnA15 PRO 20 HG2 -0.07 0.07 0.06 -0.04 2.03 2.05 1ssnA15 PRO 20 HG3 -0.09 -0.11 0.08 -0.04 2.03 1.88 1ssnA15 PRO 20 HD2 -0.07 0.14 0.21 -0.04 3.68 3.91 1ssnA15 PRO 20 HD3 -0.06 0.03 0.18 -0.04 3.65 3.77 1ssnA15 THR 21 H 0.19 0.17 0.12 -0.55 8.28 8.20 1ssnA15 THR 21 HA 0.05 0.11 0.71 -0.75 4.39 4.51 1ssnA15 THR 21 HB 0.13 -0.03 0.02 -0.04 4.32 4.40 1ssnA15 THR 21 HG23 0.09 0.02 -0.05 -0.04 1.22 1.24 1ssnA15 GLY 22 H 0.23 0.18 0.06 -0.55 8.43 8.36 1ssnA15 GLY 22 HA2 0.07 0.10 0.68 -0.51 4.01 4.35 1ssnA15 GLY 22 HA3 0.12 0.08 0.23 -0.51 4.01 3.93 1ssnA15 PRO 23 HA -0.18 0.06 0.40 -0.51 4.44 4.21 1ssnA15 PRO 23 HB2 -0.08 -0.08 0.17 -0.04 2.28 2.24 1ssnA15 PRO 23 HB3 -0.18 -0.13 0.10 -0.04 2.02 1.77 1ssnA15 PRO 23 HG2 0.01 0.11 -0.02 -0.04 2.03 2.08 1ssnA15 PRO 23 HG3 -0.05 0.16 0.14 -0.04 2.03 2.23 1ssnA15 PRO 23 HD2 0.02 0.18 0.17 -0.04 3.68 4.01 1ssnA15 PRO 23 HD3 -0.04 0.09 0.03 -0.04 3.65 3.70 1ssnA15 TYR 24 H -0.36 0.02 0.28 -0.55 8.29 7.67 1ssnA15 TYR 24 HA 0.11 0.14 0.73 -0.75 4.56 4.80 1ssnA15 TYR 24 HB2 0.08 -0.15 -0.06 -0.04 3.06 2.89 1ssnA15 TYR 24 HB3 0.08 0.33 -0.55 -0.04 2.98 2.81 1ssnA15 TYR 24 HD2 0.14 0.28 -0.21 -0.04 7.15 7.31 1ssnA15 TYR 24 HE2 0.17 0.09 -0.22 -0.04 6.85 6.85 1ssnA15 LEU 25 H 0.31 0.30 0.14 -0.55 8.37 8.57 1ssnA15 LEU 25 HA 0.33 0.14 0.60 -0.75 4.35 4.66 1ssnA15 LEU 25 HB2 0.12 0.05 -0.11 -0.04 1.64 1.66 1ssnA15 LEU 25 HB3 0.24 -0.05 0.14 -0.04 1.64 1.93 1ssnA15 LEU 25 HG 0.12 0.01 -0.12 -0.04 1.64 1.61 1ssnA15 LEU 25 HD13 -0.34 0.01 -0.06 -0.04 0.93 0.49 1ssnA15 LEU 25 HD23 0.18 -0.00 -0.07 -0.04 0.89 0.96 1ssnA15 MET 26 H 0.30 0.49 0.06 -0.55 8.47 8.78 1ssnA15 MET 26 HA 0.05 0.08 0.56 -0.75 4.52 4.45 1ssnA15 MET 26 HB2 0.14 -0.03 0.23 -0.04 2.15 2.45 1ssnA15 MET 26 HB3 0.03 0.06 -0.02 -0.04 2.03 2.07 1ssnA15 MET 26 HG2 -0.07 -0.01 -0.07 -0.04 2.63 2.44 1ssnA15 MET 26 HG3 0.12 -0.10 -0.06 -0.04 2.56 2.48 1ssnA15 MET 26 HE3 0.02 0.00 -0.07 -0.04 2.10 2.01 1ssnA15 VAL 27 H 0.02 0.36 0.34 -0.55 8.24 8.40 1ssnA15 VAL 27 HA 0.01 0.15 0.73 -0.75 4.13 4.27 1ssnA15 VAL 27 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 1ssnA15 VAL 27 HG13 -0.22 0.00 -0.11 -0.04 0.97 0.60 1ssnA15 VAL 27 HG23 0.30 0.02 -0.11 -0.04 0.95 1.12 1ssnA15 ASN 28 H -0.09 0.63 0.36 -0.55 8.53 8.88 1ssnA15 ASN 28 HA -0.21 0.01 0.34 -0.75 4.76 4.15 1ssnA15 ASN 28 HB2 -0.28 -0.04 -0.29 -0.04 2.88 2.22 1ssnA15 ASN 28 HB3 -0.34 0.09 0.06 -0.04 2.79 2.56 1ssnA15 ASN 28 HD21 -0.32 -0.09 0.12 -0.04 7.03 6.71 1ssnA15 ASN 28 HD22 -0.74 0.03 -0.07 -0.04 7.74 6.92 1ssnA15 VAL 29 H -0.19 0.17 0.21 -0.55 8.24 7.89 1ssnA15 VAL 29 HA -0.09 0.17 0.92 -0.75 4.13 4.38 1ssnA15 VAL 29 HB -0.08 -0.04 -0.25 -0.04 2.12 1.70 1ssnA15 VAL 29 HG13 -0.08 0.02 -0.28 -0.04 0.97 0.58 1ssnA15 VAL 29 HG23 -0.12 0.01 -0.09 -0.04 0.95 0.71 1ssnA15 THR 30 H -0.06 0.75 0.38 -0.55 8.28 8.80 1ssnA15 THR 30 HA -0.04 0.04 0.55 -0.75 4.39 4.18 1ssnA15 THR 30 HB -0.02 -0.02 0.29 -0.04 4.32 4.53 1ssnA15 THR 30 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1ssnA15 GLY 31 H -0.05 0.19 0.27 -0.55 8.43 8.30 1ssnA15 GLY 31 HA2 -0.06 0.21 0.51 -0.51 4.01 4.16 1ssnA15 GLY 31 HA3 -0.09 -0.01 0.41 -0.51 4.01 3.82 1ssnA15 VAL 32 H -0.02 0.56 0.32 -0.55 8.24 8.55 1ssnA15 VAL 32 HA 0.01 0.23 0.61 -0.75 4.13 4.23 1ssnA15 VAL 32 HB 0.01 -0.23 -0.02 -0.04 2.12 1.84 1ssnA15 VAL 32 HG13 0.00 0.05 -0.23 -0.04 0.97 0.75 1ssnA15 VAL 32 HG23 0.00 0.10 -0.21 -0.04 0.95 0.79 1ssnA15 ASP 33 H 0.02 0.15 0.20 -0.55 8.40 8.22 1ssnA15 ASP 33 HA 0.03 0.31 0.85 -0.75 4.63 5.07 1ssnA15 ASP 33 HB2 0.03 0.06 0.10 -0.04 2.71 2.86 1ssnA15 ASP 33 HB3 0.04 0.05 0.15 -0.04 2.70 2.89 1ssnA15 SER 34 H 0.02 -0.09 0.03 -0.55 8.46 7.87 1ssnA15 SER 34 HA 0.01 0.12 0.38 -0.75 4.49 4.25 1ssnA15 SER 34 HB2 0.02 0.22 -0.01 -0.04 3.95 4.14 1ssnA15 SER 34 HB3 0.01 -0.07 -0.05 -0.04 3.93 3.78 1ssnA15 LYS 35 H 0.01 0.12 0.09 -0.55 8.42 8.09 1ssnA15 LYS 35 HA 0.01 0.19 0.22 -0.75 4.32 3.98 1ssnA15 LYS 35 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 1ssnA15 LYS 35 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1ssnA15 LYS 35 HG2 0.01 -0.14 0.07 -0.04 1.46 1.36 1ssnA15 LYS 35 HG3 0.01 0.07 -0.01 -0.04 1.46 1.49 1ssnA15 LYS 35 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1ssnA15 LYS 35 HD3 0.01 0.04 0.02 -0.04 1.68 1.72 1ssnA15 LYS 35 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1ssnA15 LYS 35 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1ssnA15 GLY 36 H 0.01 0.26 -0.33 -0.55 8.43 7.82 1ssnA15 GLY 36 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1ssnA15 GLY 36 HA3 0.01 0.12 0.33 -0.51 4.01 3.95 1ssnA15 ASN 37 H 0.01 -0.03 -0.18 -0.55 8.53 7.79 1ssnA15 ASN 37 HA 0.02 0.14 0.62 -0.75 4.76 4.79 1ssnA15 ASN 37 HB2 0.02 0.08 -0.03 -0.04 2.88 2.91 1ssnA15 ASN 37 HB3 0.01 0.23 -0.22 -0.04 2.79 2.78 1ssnA15 ASN 37 HD21 0.02 0.11 -0.04 -0.04 7.03 7.08 1ssnA15 ASN 37 HD22 0.02 -0.07 -0.00 -0.04 7.74 7.65 1ssnA15 GLU 38 H 0.02 0.19 0.01 -0.55 8.60 8.27 1ssnA15 GLU 38 HA 0.02 -0.08 0.08 -0.75 4.29 3.56 1ssnA15 GLU 38 HB2 0.03 -0.03 0.04 -0.04 2.09 2.09 1ssnA15 GLU 38 HB3 0.04 0.10 0.09 -0.04 1.99 2.18 1ssnA15 GLU 38 HG2 0.04 0.16 -0.22 -0.04 2.34 2.28 1ssnA15 GLU 38 HG3 0.02 -0.23 -0.03 -0.04 2.34 2.06 1ssnA15 LEU 39 H 0.02 0.41 0.30 -0.55 8.37 8.56 1ssnA15 LEU 39 HA 0.05 0.09 0.60 -0.75 4.35 4.33 1ssnA15 LEU 39 HB2 0.05 0.01 0.20 -0.04 1.64 1.86 1ssnA15 LEU 39 HB3 0.09 -0.04 0.06 -0.04 1.64 1.70 1ssnA15 LEU 39 HG 0.03 -0.03 0.24 -0.04 1.64 1.84 1ssnA15 LEU 39 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1ssnA15 LEU 39 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 1ssnA15 LEU 40 H 0.04 0.03 0.09 -0.55 8.37 7.98 1ssnA15 LEU 40 HA 0.11 0.08 0.41 -0.75 4.35 4.20 1ssnA15 LEU 40 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 1ssnA15 LEU 40 HB3 0.13 -0.08 0.12 -0.04 1.64 1.77 1ssnA15 LEU 40 HG -0.04 0.04 0.13 -0.04 1.64 1.72 1ssnA15 LEU 40 HD13 -0.24 0.02 0.04 -0.04 0.93 0.71 1ssnA15 LEU 40 HD23 0.15 0.02 -0.24 -0.04 0.89 0.79 1ssnA15 SER 41 H 0.18 0.10 -0.05 -0.55 8.46 8.15 1ssnA15 SER 41 HA 0.18 0.17 0.46 -0.75 4.49 4.55 1ssnA15 SER 41 HB2 0.17 0.04 -0.13 -0.04 3.95 3.99 1ssnA15 SER 41 HB3 0.10 0.11 -0.06 -0.04 3.93 4.05 1ssnA15 PRO 42 HA 0.01 0.10 0.42 -0.51 4.44 4.45 1ssnA15 PRO 42 HB2 -0.26 -0.08 0.21 -0.04 2.28 2.11 1ssnA15 PRO 42 HB3 -0.08 -0.02 0.18 -0.04 2.02 2.06 1ssnA15 PRO 42 HG2 -0.27 0.04 -0.02 -0.04 2.03 1.73 1ssnA15 PRO 42 HG3 -0.08 -0.06 0.07 -0.04 2.03 1.93 1ssnA15 PRO 42 HD2 0.13 0.16 -0.06 -0.04 3.68 3.87 1ssnA15 PRO 42 HD3 0.06 0.03 -0.31 -0.04 3.65 3.39 1ssnA15 HIS 43 H 0.29 0.54 0.24 -0.55 8.41 8.93 1ssnA15 HIS 43 HA -0.07 0.11 0.64 -0.75 4.63 4.56 1ssnA15 HIS 43 HB2 0.13 0.22 0.18 -0.04 3.26 3.75 1ssnA15 HIS 43 HB3 0.05 -0.12 0.07 -0.04 3.20 3.16 1ssnA15 HIS 43 HD2 -0.03 -0.01 -0.06 -0.04 6.97 6.82 1ssnA15 HIS 43 HE1 0.01 -0.02 -0.10 -0.04 7.75 7.60 1ssnA15 TYR 44 H -0.22 0.16 0.08 -0.55 8.29 7.75 1ssnA15 TYR 44 HA 0.16 0.06 0.57 -0.75 4.56 4.60 1ssnA15 TYR 44 HB2 0.25 0.05 0.01 -0.04 3.06 3.33 1ssnA15 TYR 44 HB3 0.41 0.16 0.06 -0.04 2.98 3.57 1ssnA15 TYR 44 HD2 0.14 0.09 -0.07 -0.04 7.15 7.27 1ssnA15 TYR 44 HE2 0.06 0.04 0.16 -0.04 6.85 7.07 1ssnA15 VAL 45 H -0.31 0.10 0.20 -0.55 8.24 7.68 1ssnA15 VAL 45 HA -0.12 0.10 0.64 -0.75 4.13 4.01 1ssnA15 VAL 45 HB -0.18 0.22 0.30 -0.04 2.12 2.41 1ssnA15 VAL 45 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.82 1ssnA15 VAL 45 HG23 0.01 0.01 0.13 -0.04 0.95 1.07 1ssnA15 GLU 46 H -0.43 0.36 0.37 -0.55 8.60 8.35 1ssnA15 GLU 46 HA -0.17 0.19 0.79 -0.75 4.29 4.35 1ssnA15 GLU 46 HB2 -0.11 0.07 -0.14 -0.04 2.09 1.88 1ssnA15 GLU 46 HB3 -0.17 -0.19 0.05 -0.04 1.99 1.64 1ssnA15 GLU 46 HG2 -0.01 0.09 -0.21 -0.04 2.34 2.17 1ssnA15 GLU 46 HG3 0.06 -0.05 -0.15 -0.04 2.34 2.16 1ssnA15 PHE 47 H 0.08 0.38 0.32 -0.55 8.34 8.57 1ssnA15 PHE 47 HA 0.06 0.25 0.82 -0.75 4.62 4.99 1ssnA15 PHE 47 HB2 0.05 -0.09 0.06 -0.04 3.15 3.13 1ssnA15 PHE 47 HB3 0.05 0.09 0.02 -0.04 3.06 3.17 1ssnA15 PHE 47 HD2 0.07 0.04 0.00 -0.04 7.28 7.35 1ssnA15 PHE 47 HE2 0.06 0.02 -0.06 -0.04 7.38 7.36 1ssnA15 PHE 47 HZ 0.07 0.03 -0.05 -0.04 7.32 7.33 1ssnA15 PRO 48 HA 0.15 0.17 0.53 -0.51 4.44 4.78 1ssnA15 PRO 48 HB2 0.08 0.10 0.15 -0.04 2.28 2.58 1ssnA15 PRO 48 HB3 0.09 0.02 0.08 -0.04 2.02 2.17 1ssnA15 PRO 48 HG2 0.10 0.07 -0.01 -0.04 2.03 2.15 1ssnA15 PRO 48 HG3 0.09 0.06 0.05 -0.04 2.03 2.19 1ssnA15 PRO 48 HD2 0.24 0.10 0.10 -0.04 3.68 4.08 1ssnA15 PRO 48 HD3 0.12 0.14 0.14 -0.04 3.65 4.00 1ssnA15 ILE 49 H 0.17 0.28 -0.42 -0.55 8.25 7.74 1ssnA15 ILE 49 HA 0.06 -0.08 0.11 -0.75 4.18 3.52 1ssnA15 ILE 49 HB 0.16 0.01 -0.06 -0.04 1.89 1.96 1ssnA15 ILE 49 HG12 0.24 -0.05 -0.02 -0.04 1.49 1.61 1ssnA15 ILE 49 HG13 0.04 0.06 -0.09 -0.04 1.21 1.18 1ssnA15 ILE 49 HG23 0.06 0.02 -0.22 -0.04 0.93 0.75 1ssnA15 ILE 49 HD13 -0.25 0.01 -0.21 -0.04 0.88 0.39 1ssnA15 LYS 50 H 0.01 0.03 -0.17 -0.55 8.42 7.74 1ssnA15 LYS 50 HA -0.01 0.26 0.71 -0.75 4.32 4.53 1ssnA15 LYS 50 HB2 0.04 0.01 -0.12 -0.04 1.87 1.75 1ssnA15 LYS 50 HB3 -0.09 -0.09 0.09 -0.04 1.79 1.66 1ssnA15 LYS 50 HG2 -0.08 0.02 -0.14 -0.04 1.46 1.22 1ssnA15 LYS 50 HG3 -0.02 0.07 -0.01 -0.04 1.46 1.46 1ssnA15 LYS 50 HD2 -0.11 -0.06 -0.03 -0.04 1.69 1.45 1ssnA15 LYS 50 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1ssnA15 LYS 50 HE2 0.03 0.05 -0.03 -0.04 2.99 3.00 1ssnA15 LYS 50 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 1ssnA15 PRO 51 HA -0.16 -0.01 0.38 -0.51 4.44 4.14 1ssnA15 PRO 51 HB2 -0.06 0.09 -0.08 -0.04 2.28 2.19 1ssnA15 PRO 51 HB3 -0.08 0.07 -0.25 -0.04 2.02 1.72 1ssnA15 PRO 51 HG2 -0.04 0.01 0.00 -0.04 2.03 1.97 1ssnA15 PRO 51 HG3 -0.02 -0.01 -0.02 -0.04 2.03 1.95 1ssnA15 PRO 51 HD2 -0.03 0.12 0.21 -0.04 3.68 3.95 1ssnA15 PRO 51 HD3 -0.03 0.21 -0.17 -0.04 3.65 3.62 1ssnA15 GLY 52 H -0.13 0.18 0.09 -0.55 8.43 8.03 1ssnA15 GLY 52 HA2 -0.08 0.02 0.32 -0.51 4.01 3.76 1ssnA15 GLY 52 HA3 -0.09 0.16 0.60 -0.51 4.01 4.17 1ssnA15 THR 53 H -0.17 0.20 -0.01 -0.55 8.28 7.75 1ssnA15 THR 53 HA -0.16 0.07 0.44 -0.75 4.39 3.99 1ssnA15 THR 53 HB -0.26 0.06 0.07 -0.04 4.32 4.15 1ssnA15 THR 53 HG23 -0.27 0.01 -0.13 -0.04 1.22 0.79 1ssnA15 THR 54 H -0.16 0.13 0.16 -0.55 8.28 7.86 1ssnA15 THR 54 HA -0.18 0.06 0.51 -0.75 4.39 4.02 1ssnA15 THR 54 HB -0.12 -0.07 0.14 -0.04 4.32 4.23 1ssnA15 THR 54 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 1ssnA15 LEU 55 H -0.37 0.21 0.41 -0.55 8.37 8.08 1ssnA15 LEU 55 HA -0.26 0.03 0.55 -0.75 4.35 3.92 1ssnA15 LEU 55 HB2 -0.45 -0.05 0.01 -0.04 1.64 1.11 1ssnA15 LEU 55 HB3 -1.08 0.05 -0.02 -0.04 1.64 0.54 1ssnA15 LEU 55 HG -0.27 0.01 -0.06 -0.04 1.64 1.28 1ssnA15 LEU 55 HD13 -0.09 -0.00 -0.15 -0.04 0.93 0.65 1ssnA15 LEU 55 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.67 1ssnA15 THR 56 H -0.17 0.36 0.28 -0.55 8.28 8.21 1ssnA15 THR 56 HA -0.03 0.21 0.80 -0.75 4.39 4.62 1ssnA15 THR 56 HB -0.04 0.10 0.16 -0.04 4.32 4.50 1ssnA15 THR 56 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 1ssnA15 LYS 57 H -0.01 0.64 0.25 -0.55 8.42 8.75 1ssnA15 LYS 57 HA -0.05 0.07 0.34 -0.75 4.32 3.93 1ssnA15 LYS 57 HB2 -0.01 0.03 -0.10 -0.04 1.87 1.75 1ssnA15 LYS 57 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.73 1ssnA15 LYS 57 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.30 1ssnA15 LYS 57 HG3 -0.03 0.25 0.06 -0.04 1.46 1.70 1ssnA15 LYS 57 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1ssnA15 LYS 57 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1ssnA15 LYS 57 HE2 -0.01 -0.08 -0.07 -0.04 2.99 2.79 1ssnA15 LYS 57 HE3 -0.03 -0.00 -0.27 -0.04 2.99 2.65 1ssnA15 GLU 58 H -0.04 0.19 -0.01 -0.55 8.60 8.19 1ssnA15 GLU 58 HA -0.02 0.07 0.32 -0.75 4.29 3.90 1ssnA15 GLU 58 HB2 0.04 0.05 0.04 -0.04 2.09 2.18 1ssnA15 GLU 58 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 1ssnA15 GLU 58 HG2 -0.04 -0.06 0.05 -0.04 2.34 2.24 1ssnA15 GLU 58 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.27 1ssnA15 LYS 59 H -0.15 0.13 -0.25 -0.55 8.42 7.59 1ssnA15 LYS 59 HA -0.80 0.09 0.58 -0.75 4.32 3.44 1ssnA15 LYS 59 HB2 -0.25 0.13 0.20 -0.04 1.87 1.91 1ssnA15 LYS 59 HB3 -0.37 -0.01 0.05 -0.04 1.79 1.41 1ssnA15 LYS 59 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 1ssnA15 LYS 59 HG3 -0.09 -0.04 0.04 -0.04 1.46 1.34 1ssnA15 LYS 59 HD2 -0.14 0.02 0.13 -0.04 1.69 1.66 1ssnA15 LYS 59 HD3 -0.10 0.00 0.05 -0.04 1.68 1.59 1ssnA15 LYS 59 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 1ssnA15 LYS 59 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1ssnA15 ILE 60 H -0.23 0.53 0.08 -0.55 8.25 8.09 1ssnA15 ILE 60 HA -0.11 -0.04 0.32 -0.75 4.18 3.60 1ssnA15 ILE 60 HB -0.10 0.09 0.09 -0.04 1.89 1.92 1ssnA15 ILE 60 HG12 -0.14 0.05 0.12 -0.04 1.49 1.49 1ssnA15 ILE 60 HG13 -0.06 -0.02 -0.09 -0.04 1.21 1.00 1ssnA15 ILE 60 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1ssnA15 ILE 60 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.76 1ssnA15 GLU 61 H -0.21 0.58 -0.25 -0.55 8.60 8.17 1ssnA15 GLU 61 HA -0.15 0.03 0.28 -0.75 4.29 3.70 1ssnA15 GLU 61 HB2 -0.11 0.11 0.08 -0.04 2.09 2.13 1ssnA15 GLU 61 HB3 -0.10 -0.01 -0.06 -0.04 1.99 1.78 1ssnA15 GLU 61 HG2 -0.08 0.01 -0.09 -0.04 2.34 2.14 1ssnA15 GLU 61 HG3 -0.08 0.10 -0.00 -0.04 2.34 2.31 1ssnA15 TYR 62 H -0.33 0.29 -0.06 -0.55 8.29 7.64 1ssnA15 TYR 62 HA -0.91 0.07 0.49 -0.75 4.56 3.45 1ssnA15 TYR 62 HB2 -0.62 0.00 0.06 -0.04 3.06 2.46 1ssnA15 TYR 62 HB3 -0.27 0.01 0.10 -0.04 2.98 2.78 1ssnA15 TYR 62 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 1ssnA15 TYR 62 HE2 0.06 -0.04 -0.01 -0.04 6.85 6.82 1ssnA15 TYR 63 H -0.56 0.52 -0.13 -0.55 8.29 7.57 1ssnA15 TYR 63 HA -0.04 0.05 0.29 -0.75 4.56 4.12 1ssnA15 TYR 63 HB2 -0.32 0.04 0.02 -0.04 3.06 2.76 1ssnA15 TYR 63 HB3 -0.30 -0.00 0.03 -0.04 2.98 2.67 1ssnA15 TYR 63 HD2 0.01 0.01 -0.08 -0.04 7.15 7.05 1ssnA15 TYR 63 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 1ssnA15 VAL 64 H -0.17 0.70 -0.07 -0.55 8.24 8.15 1ssnA15 VAL 64 HA -0.25 0.02 0.40 -0.75 4.13 3.55 1ssnA15 VAL 64 HB -0.08 0.04 0.08 -0.04 2.12 2.12 1ssnA15 VAL 64 HG13 -0.13 0.03 -0.16 -0.04 0.97 0.66 1ssnA15 VAL 64 HG23 -0.10 -0.04 -0.07 -0.04 0.95 0.69 1ssnA15 GLU 65 H -0.35 0.34 -0.42 -0.55 8.60 7.63 1ssnA15 GLU 65 HA -0.14 -0.03 0.50 -0.75 4.29 3.87 1ssnA15 GLU 65 HB2 -0.32 0.08 0.10 -0.04 2.09 1.92 1ssnA15 GLU 65 HB3 -0.86 0.16 0.15 -0.04 1.99 1.40 1ssnA15 GLU 65 HG2 0.04 0.01 -0.18 -0.04 2.34 2.17 1ssnA15 GLU 65 HG3 -0.05 -0.10 -0.01 -0.04 2.34 2.13 1ssnA15 TRP 66 H -0.32 0.53 -0.18 -0.55 7.97 7.45 1ssnA15 TRP 66 HA -0.12 0.09 0.36 -0.75 4.62 4.19 1ssnA15 TRP 66 HB2 -0.05 0.11 0.05 -0.04 3.23 3.29 1ssnA15 TRP 66 HB3 -0.06 -0.00 0.03 -0.04 3.23 3.16 1ssnA15 TRP 66 HD1 0.19 -0.06 -0.07 -0.04 7.22 7.24 1ssnA15 TRP 66 HE1 0.02 -0.07 -0.07 -0.04 10.20 10.04 1ssnA15 TRP 66 HE3 -0.13 -0.01 -0.25 -0.04 7.59 7.16 1ssnA15 TRP 66 HZ2 -0.05 -0.04 -0.00 -0.04 7.44 7.31 1ssnA15 TRP 66 HZ3 -0.03 0.01 -0.06 -0.04 7.13 7.01 1ssnA15 TRP 66 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 1ssnA15 ALA 67 H -0.08 0.18 -0.65 -0.55 8.40 7.30 1ssnA15 ALA 67 HA -0.04 0.06 0.42 -0.75 4.34 4.03 1ssnA15 ALA 67 HB3 -0.21 0.06 0.02 -0.04 1.41 1.24 1ssnA15 LEU 68 H -0.07 0.39 -0.10 -0.55 8.37 8.04 1ssnA15 LEU 68 HA -0.03 0.00 0.64 -0.75 4.35 4.21 1ssnA15 LEU 68 HB2 -0.08 -0.08 0.17 -0.04 1.64 1.60 1ssnA15 LEU 68 HB3 -0.11 0.01 0.20 -0.04 1.64 1.69 1ssnA15 LEU 68 HG -0.01 0.26 0.07 -0.04 1.64 1.91 1ssnA15 LEU 68 HD13 -0.25 -0.04 -0.17 -0.04 0.93 0.42 1ssnA15 LEU 68 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.72 1ssnA15 ASP 69 H 0.10 0.50 -0.27 -0.55 8.40 8.18 1ssnA15 ASP 69 HA 0.23 -0.11 0.53 -0.75 4.63 4.52 1ssnA15 ASP 69 HB2 0.19 0.11 0.09 -0.04 2.71 3.07 1ssnA15 ASP 69 HB3 -0.13 0.00 0.11 -0.04 2.70 2.65 1ssnA15 ALA 70 H 0.13 0.10 -0.63 -0.55 8.40 7.45 1ssnA15 ALA 70 HA 0.01 0.17 0.76 -0.75 4.34 4.53 1ssnA15 ALA 70 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1ssnA15 THR 71 H -0.02 0.07 0.11 -0.55 8.28 7.89 1ssnA15 THR 71 HA -0.27 0.15 0.49 -0.75 4.39 4.00 1ssnA15 THR 71 HB -1.79 0.02 0.04 -0.04 4.32 2.55 1ssnA15 THR 71 HG23 -0.33 0.02 0.03 -0.04 1.22 0.91 1ssnA15 ALA 72 H -0.03 0.05 0.06 -0.55 8.40 7.93 1ssnA15 ALA 72 HA 0.05 0.15 0.51 -0.75 4.34 4.29 1ssnA15 ALA 72 HB3 0.29 -0.02 0.18 -0.04 1.41 1.82 1ssnA15 TYR 73 H 0.44 0.08 0.05 -0.55 8.29 8.30 1ssnA15 TYR 73 HA 0.25 -0.05 0.31 -0.75 4.56 4.32 1ssnA15 TYR 73 HB2 0.12 -0.11 -0.22 -0.04 3.06 2.81 1ssnA15 TYR 73 HB3 0.04 0.24 -0.25 -0.04 2.98 2.97 1ssnA15 TYR 73 HD2 0.08 -0.02 -0.02 -0.04 7.15 7.15 1ssnA15 TYR 73 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1ssnA15 LYS 74 H -0.08 -0.06 0.01 -0.55 8.42 7.75 1ssnA15 LYS 74 HA -0.32 0.19 0.49 -0.75 4.32 3.92 1ssnA15 LYS 74 HB2 -0.12 0.25 -0.26 -0.04 1.87 1.70 1ssnA15 LYS 74 HB3 -0.17 -0.13 -0.05 -0.04 1.79 1.40 1ssnA15 LYS 74 HG2 -0.13 -0.03 -0.12 -0.04 1.46 1.13 1ssnA15 LYS 74 HG3 -0.14 0.06 0.08 -0.04 1.46 1.41 1ssnA15 LYS 74 HD2 -0.07 0.07 -0.03 -0.04 1.69 1.62 1ssnA15 LYS 74 HD3 -0.09 -0.05 -0.06 -0.04 1.68 1.44 1ssnA15 LYS 74 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.82 1ssnA15 LYS 74 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.90 1ssnA15 GLU 75 H -0.41 0.15 0.04 -0.55 8.60 7.83 1ssnA15 GLU 75 HA -0.15 0.20 0.72 -0.75 4.29 4.31 1ssnA15 GLU 75 HB2 -0.42 0.18 0.18 -0.04 2.09 1.98 1ssnA15 GLU 75 HB3 -0.19 0.01 0.08 -0.04 1.99 1.84 1ssnA15 GLU 75 HG2 -0.13 0.07 -0.11 -0.04 2.34 2.13 1ssnA15 GLU 75 HG3 -0.18 -0.10 -0.24 -0.04 2.34 1.78 1ssnA15 PHE 76 H 0.03 0.27 -0.32 -0.55 8.34 7.77 1ssnA15 PHE 76 HA 0.06 0.19 0.87 -0.75 4.62 4.99 1ssnA15 PHE 76 HB2 0.17 -0.03 0.08 -0.04 3.15 3.33 1ssnA15 PHE 76 HB3 0.12 0.03 0.01 -0.04 3.06 3.18 1ssnA15 PHE 76 HD2 0.11 -0.05 0.01 -0.04 7.28 7.31 1ssnA15 PHE 76 HE2 0.08 -0.01 -0.07 -0.04 7.38 7.34 1ssnA15 PHE 76 HZ 0.08 -0.07 -0.31 -0.04 7.32 6.98 1ssnA15 ARG 77 H 0.17 0.11 0.11 -0.55 8.46 8.30 1ssnA15 ARG 77 HA 0.14 0.13 0.56 -0.75 4.34 4.41 1ssnA15 ARG 77 HB2 0.07 0.03 0.03 -0.04 1.90 1.99 1ssnA15 ARG 77 HB3 0.09 -0.10 0.00 -0.04 1.80 1.76 1ssnA15 ARG 77 HG2 0.07 0.10 -0.36 -0.04 1.67 1.44 1ssnA15 ARG 77 HG3 0.08 -0.00 0.01 -0.04 1.67 1.71 1ssnA15 ARG 77 HD2 0.05 -0.02 -0.04 -0.04 3.22 3.16 1ssnA15 ARG 77 HD3 0.05 0.06 -0.09 -0.04 3.22 3.19 1ssnA15 VAL 78 H 0.14 0.01 0.08 -0.55 8.24 7.93 1ssnA15 VAL 78 HA 0.07 -0.26 0.51 -0.75 4.13 3.69 1ssnA15 VAL 78 HB 0.08 0.23 0.14 -0.04 2.12 2.54 1ssnA15 VAL 78 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 1ssnA15 VAL 78 HG23 0.09 -0.00 -0.30 -0.04 0.95 0.71 1ssnA15 VAL 79 H 0.04 0.17 0.13 -0.55 8.24 8.04 1ssnA15 VAL 79 HA 0.04 0.06 0.50 -0.75 4.13 3.97 1ssnA15 VAL 79 HB 0.02 0.01 0.10 -0.04 2.12 2.21 1ssnA15 VAL 79 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 1ssnA15 VAL 79 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 1ssnA15 GLU 80 H 0.01 0.39 0.21 -0.55 8.60 8.67 1ssnA15 GLU 80 HA 0.01 0.19 0.56 -0.75 4.29 4.29 1ssnA15 GLU 80 HB2 0.00 -0.06 -0.05 -0.04 2.09 1.93 1ssnA15 GLU 80 HB3 -0.00 -0.00 -0.05 -0.04 1.99 1.90 1ssnA15 GLU 80 HG2 0.01 0.05 -0.39 -0.04 2.34 1.97 1ssnA15 GLU 80 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.20 1ssnA15 LEU 81 H -0.02 0.31 0.10 -0.55 8.37 8.21 1ssnA15 LEU 81 HA -0.04 -0.05 0.71 -0.75 4.35 4.23 1ssnA15 LEU 81 HB2 -0.07 0.06 -0.01 -0.04 1.64 1.57 1ssnA15 LEU 81 HB3 -0.06 0.03 -0.09 -0.04 1.64 1.49 1ssnA15 LEU 81 HG -0.04 -0.05 0.06 -0.04 1.64 1.56 1ssnA15 LEU 81 HD13 -0.08 0.03 -0.18 -0.04 0.93 0.65 1ssnA15 LEU 81 HD23 -0.10 0.03 -0.11 -0.04 0.89 0.66 1ssnA15 ASP 82 H -0.03 0.21 0.16 -0.55 8.40 8.20 1ssnA15 ASP 82 HA -0.02 0.08 0.31 -0.75 4.63 4.25 1ssnA15 ASP 82 HB2 -0.03 0.14 0.15 -0.04 2.71 2.93 1ssnA15 ASP 82 HB3 -0.02 -0.07 0.02 -0.04 2.70 2.59 1ssnA15 PRO 83 HA -0.04 0.10 0.43 -0.51 4.44 4.42 1ssnA15 PRO 83 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.23 1ssnA15 PRO 83 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1ssnA15 PRO 83 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1ssnA15 PRO 83 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1ssnA15 PRO 83 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1ssnA15 PRO 83 HD3 -0.02 0.23 0.25 -0.04 3.65 4.06 1ssnA15 SER 84 H -0.03 0.08 -0.25 -0.55 8.46 7.72 1ssnA15 SER 84 HA -0.04 0.12 0.51 -0.75 4.49 4.32 1ssnA15 SER 84 HB2 -0.03 -0.03 0.14 -0.04 3.95 3.99 1ssnA15 SER 84 HB3 -0.04 0.06 0.11 -0.04 3.93 4.02 1ssnA15 ALA 85 H -0.03 0.38 -0.16 -0.55 8.40 8.04 1ssnA15 ALA 85 HA -0.02 0.04 0.49 -0.75 4.34 4.09 1ssnA15 ALA 85 HB3 -0.02 -0.00 -0.07 -0.04 1.41 1.27 1ssnA15 LYS 86 H 0.02 0.18 0.07 -0.55 8.42 8.13 1ssnA15 LYS 86 HA 0.02 0.31 0.86 -0.75 4.32 4.75 1ssnA15 LYS 86 HB2 0.02 0.08 -0.12 -0.04 1.87 1.82 1ssnA15 LYS 86 HB3 -0.01 0.01 -0.28 -0.04 1.79 1.48 1ssnA15 LYS 86 HG2 0.01 -0.06 0.15 -0.04 1.46 1.53 1ssnA15 LYS 86 HG3 0.04 0.02 -0.00 -0.04 1.46 1.47 1ssnA15 LYS 86 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1ssnA15 LYS 86 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1ssnA15 LYS 86 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 1ssnA15 LYS 86 HE3 0.00 0.05 -0.11 -0.04 2.99 2.90 1ssnA15 ILE 87 H 0.18 0.76 0.30 -0.55 8.25 8.94 1ssnA15 ILE 87 HA 0.19 0.09 0.78 -0.75 4.18 4.48 1ssnA15 ILE 87 HB 0.45 0.10 0.22 -0.04 1.89 2.62 1ssnA15 ILE 87 HG12 0.28 -0.03 -0.03 -0.04 1.49 1.67 1ssnA15 ILE 87 HG13 0.22 -0.07 -0.06 -0.04 1.21 1.26 1ssnA15 ILE 87 HG23 0.34 -0.06 -0.04 -0.04 0.93 1.13 1ssnA15 ILE 87 HD13 0.22 0.03 -0.19 -0.04 0.88 0.90 1ssnA15 GLU 88 H 0.14 0.49 0.19 -0.55 8.60 8.87 1ssnA15 GLU 88 HA 0.09 0.24 0.56 -0.75 4.29 4.42 1ssnA15 GLU 88 HB2 0.09 0.00 0.20 -0.04 2.09 2.34 1ssnA15 GLU 88 HB3 0.06 -0.05 0.06 -0.04 1.99 2.02 1ssnA15 GLU 88 HG2 0.06 0.00 -0.15 -0.04 2.34 2.21 1ssnA15 GLU 88 HG3 0.07 0.06 -0.29 -0.04 2.34 2.14 1ssnA15 VAL 89 H 0.10 0.33 -0.28 -0.55 8.24 7.84 1ssnA15 VAL 89 HA -0.03 0.04 0.37 -0.75 4.13 3.76 1ssnA15 VAL 89 HB -0.22 -0.13 0.02 -0.04 2.12 1.75 1ssnA15 VAL 89 HG13 0.02 0.05 0.12 -0.04 0.97 1.13 1ssnA15 VAL 89 HG23 -0.74 0.00 -0.37 -0.04 0.95 -0.20 1ssnA15 THR 90 H 0.03 0.43 0.38 -0.55 8.28 8.57 1ssnA15 THR 90 HA -0.16 0.08 0.62 -0.75 4.39 4.18 1ssnA15 THR 90 HB 0.15 0.03 0.25 -0.04 4.32 4.71 1ssnA15 THR 90 HG23 0.01 -0.06 -0.13 -0.04 1.22 1.01 1ssnA15 TYR 91 H -0.48 0.30 0.14 -0.55 8.29 7.70 1ssnA15 TYR 91 HA -0.33 0.32 0.73 -0.75 4.56 4.53 1ssnA15 TYR 91 HB2 -0.26 -0.14 0.05 -0.04 3.06 2.67 1ssnA15 TYR 91 HB3 -0.27 0.08 0.12 -0.04 2.98 2.87 1ssnA15 TYR 91 HD2 -0.16 0.01 0.03 -0.04 7.15 6.99 1ssnA15 TYR 91 HE2 -0.05 0.00 0.06 -0.04 6.85 6.82 1ssnA15 TYR 92 H -0.23 0.40 -0.08 -0.55 8.29 7.83 1ssnA15 TYR 92 HA -0.19 -0.05 0.38 -0.75 4.56 3.96 1ssnA15 TYR 92 HB2 -0.26 -0.05 0.06 -0.04 3.06 2.77 1ssnA15 TYR 92 HB3 -0.35 0.00 0.05 -0.04 2.98 2.64 1ssnA15 TYR 92 HD2 -0.04 0.08 -0.07 -0.04 7.15 7.08 1ssnA15 TYR 92 HE2 0.05 0.05 0.05 -0.04 6.85 6.96 1ssnA15 ASP 93 H -0.06 0.50 -0.12 -0.55 8.40 8.17 1ssnA15 ASP 93 HA -0.14 0.20 0.64 -0.75 4.63 4.58 1ssnA15 ASP 93 HB2 -0.16 0.00 -0.20 -0.04 2.71 2.32 1ssnA15 ASP 93 HB3 -0.01 0.13 0.11 -0.04 2.70 2.89 1ssnA15 LYS 94 H -0.03 0.25 -0.20 -0.55 8.42 7.89 1ssnA15 LYS 94 HA -0.01 -0.05 0.47 -0.75 4.32 3.98 1ssnA15 LYS 94 HB2 0.01 0.08 0.03 -0.04 1.87 1.95 1ssnA15 LYS 94 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1ssnA15 LYS 94 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 1ssnA15 LYS 94 HG3 -0.02 0.01 0.14 -0.04 1.46 1.56 1ssnA15 LYS 94 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.64 1ssnA15 LYS 94 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1ssnA15 LYS 94 HE2 -0.05 -0.07 0.06 -0.04 2.99 2.89 1ssnA15 LYS 94 HE3 -0.06 0.03 0.09 -0.04 2.99 3.01 1ssnA15 ASN 95 H -0.01 0.04 0.19 -0.55 8.53 8.21 1ssnA15 ASN 95 HA -0.01 0.08 0.39 -0.75 4.76 4.47 1ssnA15 ASN 95 HB2 -0.02 0.02 0.02 -0.04 2.88 2.87 1ssnA15 ASN 95 HB3 -0.03 0.16 0.21 -0.04 2.79 3.09 1ssnA15 ASN 95 HD21 -0.05 0.20 -0.38 -0.04 7.03 6.76 1ssnA15 ASN 95 HD22 -0.07 -0.08 -0.23 -0.04 7.74 7.32 1ssnA15 LYS 96 H -0.01 0.00 0.28 -0.55 8.42 8.14 1ssnA15 LYS 96 HA 0.00 0.14 0.50 -0.75 4.32 4.21 1ssnA15 LYS 96 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1ssnA15 LYS 96 HB3 -0.00 0.11 -0.05 -0.04 1.79 1.80 1ssnA15 LYS 96 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 1ssnA15 LYS 96 HG3 -0.01 -0.11 0.10 -0.04 1.46 1.41 1ssnA15 LYS 96 HD2 0.01 0.04 -0.31 -0.04 1.69 1.39 1ssnA15 LYS 96 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1ssnA15 LYS 96 HE2 0.00 0.20 0.12 -0.04 2.99 3.26 1ssnA15 LYS 96 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1ssnA15 LYS 97 H -0.00 0.03 0.29 -0.55 8.42 8.19 1ssnA15 LYS 97 HA 0.05 0.11 0.55 -0.75 4.32 4.27 1ssnA15 LYS 97 HB2 0.00 0.10 0.22 -0.04 1.87 2.15 1ssnA15 LYS 97 HB3 0.04 -0.00 0.24 -0.04 1.79 2.03 1ssnA15 LYS 97 HG2 0.08 -0.04 -0.01 -0.04 1.46 1.45 1ssnA15 LYS 97 HG3 0.24 0.08 0.01 -0.04 1.46 1.75 1ssnA15 LYS 97 HD2 0.06 0.00 0.05 -0.04 1.69 1.76 1ssnA15 LYS 97 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1ssnA15 LYS 97 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1ssnA15 LYS 97 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1ssnA15 LYS 98 H 0.01 0.30 0.11 -0.55 8.42 8.28 1ssnA15 LYS 98 HA -0.01 -0.15 0.01 -0.75 4.32 3.42 1ssnA15 LYS 98 HB2 0.01 0.01 -0.46 -0.04 1.87 1.39 1ssnA15 LYS 98 HB3 -0.01 0.21 0.06 -0.04 1.79 2.01 1ssnA15 LYS 98 HG2 -0.01 -0.19 0.09 -0.04 1.46 1.32 1ssnA15 LYS 98 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.32 1ssnA15 LYS 98 HD2 0.01 0.08 -0.01 -0.04 1.69 1.73 1ssnA15 LYS 98 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 1ssnA15 LYS 98 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 1ssnA15 LYS 98 HE3 0.01 0.10 -0.10 -0.04 2.99 2.95 1ssnA15 GLU 99 H -0.06 0.04 0.06 -0.55 8.60 8.10 1ssnA15 GLU 99 HA -0.19 0.15 0.18 -0.75 4.29 3.68 1ssnA15 GLU 99 HB2 -0.20 -0.09 0.06 -0.04 2.09 1.82 1ssnA15 GLU 99 HB3 -0.11 0.04 0.07 -0.04 1.99 1.95 1ssnA15 GLU 99 HG2 -0.15 0.00 -0.33 -0.04 2.34 1.83 1ssnA15 GLU 99 HG3 -0.16 -0.03 -0.26 -0.04 2.34 1.85 1ssnA15 GLU 100 H -0.57 0.16 0.06 -0.55 8.60 7.71 1ssnA15 GLU 100 HA -0.20 0.08 0.60 -0.75 4.29 4.02 1ssnA15 GLU 100 HB2 -0.95 0.00 0.15 -0.04 2.09 1.24 1ssnA15 GLU 100 HB3 -0.23 -0.02 -0.03 -0.04 1.99 1.66 1ssnA15 GLU 100 HG2 -0.08 -0.00 -0.05 -0.04 2.34 2.16 1ssnA15 GLU 100 HG3 -0.13 0.14 -0.61 -0.04 2.34 1.69 1ssnA15 THR 101 H -0.13 0.18 -0.03 -0.55 8.28 7.75 1ssnA15 THR 101 HA -0.11 0.15 0.40 -0.75 4.39 4.09 1ssnA15 THR 101 HB -0.03 -0.01 0.14 -0.04 4.32 4.39 1ssnA15 THR 101 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1ssnA15 LYS 102 H -0.09 0.66 0.09 -0.55 8.42 8.53 1ssnA15 LYS 102 HA 0.03 0.02 0.44 -0.75 4.32 4.06 1ssnA15 LYS 102 HB2 0.11 0.04 0.07 -0.04 1.87 2.06 1ssnA15 LYS 102 HB3 0.15 0.06 0.27 -0.04 1.79 2.23 1ssnA15 LYS 102 HG2 0.15 -0.01 0.02 -0.04 1.46 1.58 1ssnA15 LYS 102 HG3 0.16 -0.06 -0.08 -0.04 1.46 1.44 1ssnA15 LYS 102 HD2 0.11 -0.02 -0.06 -0.04 1.69 1.68 1ssnA15 LYS 102 HD3 0.09 0.00 -0.07 -0.04 1.68 1.66 1ssnA15 LYS 102 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.97 1ssnA15 LYS 102 HE3 0.06 0.00 -0.07 -0.04 2.99 2.94 1ssnA15 SER 103 H 0.05 0.23 0.17 -0.55 8.46 8.35 1ssnA15 SER 103 HA 0.08 0.21 0.51 -0.75 4.49 4.53 1ssnA15 SER 103 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 1ssnA15 SER 103 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 1ssnA15 PHE 104 H 0.25 0.49 0.03 -0.55 8.34 8.56 1ssnA15 PHE 104 HA 0.04 0.03 0.53 -0.75 4.62 4.46 1ssnA15 PHE 104 HB2 0.07 -0.05 0.06 -0.04 3.15 3.20 1ssnA15 PHE 104 HB3 0.12 0.04 0.19 -0.04 3.06 3.36 1ssnA15 PHE 104 HD2 0.10 -0.01 -0.10 -0.04 7.28 7.23 1ssnA15 PHE 104 HE2 0.12 -0.04 -0.13 -0.04 7.38 7.29 1ssnA15 PHE 104 HZ 0.23 -0.08 -0.16 -0.04 7.32 7.27 1ssnA15 PRO 105 HA -0.16 0.16 0.57 -0.51 4.44 4.50 1ssnA15 PRO 105 HB2 -0.20 -0.01 0.23 -0.04 2.28 2.26 1ssnA15 PRO 105 HB3 -0.17 0.05 0.13 -0.04 2.02 1.98 1ssnA15 PRO 105 HG2 -0.56 -0.02 0.10 -0.04 2.03 1.51 1ssnA15 PRO 105 HG3 -0.24 0.03 0.11 -0.04 2.03 1.89 1ssnA15 PRO 105 HD2 -0.92 0.03 0.15 -0.04 3.68 2.90 1ssnA15 PRO 105 HD3 -0.24 0.23 0.25 -0.04 3.65 3.85 1ssnA15 ILE 106 H -0.30 0.24 0.19 -0.55 8.25 7.83 1ssnA15 ILE 106 HA 0.08 0.06 0.41 -0.75 4.18 3.97 1ssnA15 ILE 106 HB -0.01 0.20 -0.40 -0.04 1.89 1.64 1ssnA15 ILE 106 HG12 -0.01 -0.01 -0.13 -0.04 1.49 1.30 1ssnA15 ILE 106 HG13 0.03 -0.06 -0.04 -0.04 1.21 1.09 1ssnA15 ILE 106 HG23 -0.04 -0.03 -0.02 -0.04 0.93 0.80 1ssnA15 ILE 106 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 1ssnA15 THR 107 H 0.18 0.23 0.14 -0.55 8.28 8.28 1ssnA15 THR 107 HA 0.05 0.17 0.80 -0.75 4.39 4.66 1ssnA15 THR 107 HB 0.13 0.03 -0.09 -0.04 4.32 4.35 1ssnA15 THR 107 HG23 0.22 0.02 -0.28 -0.04 1.22 1.13 1ssnA15 GLU 108 H 0.04 0.21 0.11 -0.55 8.60 8.42 1ssnA15 GLU 108 HA 0.01 -0.06 0.51 -0.75 4.29 3.99 1ssnA15 GLU 108 HB2 0.02 0.05 0.19 -0.04 2.09 2.31 1ssnA15 GLU 108 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 1ssnA15 GLU 108 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1ssnA15 GLU 108 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 1ssnA15 LYS 109 H 0.04 0.17 0.04 -0.55 8.42 8.11 1ssnA15 LYS 109 HA 0.02 0.11 0.77 -0.75 4.32 4.47 1ssnA15 LYS 109 HB2 0.03 -0.02 0.18 -0.04 1.87 2.01 1ssnA15 LYS 109 HB3 0.03 0.09 0.05 -0.04 1.79 1.91 1ssnA15 LYS 109 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 1ssnA15 LYS 109 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1ssnA15 LYS 109 HD2 0.01 0.02 -0.49 -0.04 1.69 1.20 1ssnA15 LYS 109 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.54 1ssnA15 LYS 109 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1ssnA15 LYS 109 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1ssnA15 GLY 110 H 0.05 0.15 -0.12 -0.55 8.43 7.98 1ssnA15 GLY 110 HA2 0.17 0.16 0.71 -0.51 4.01 4.55 1ssnA15 GLY 110 HA3 0.28 0.02 0.22 -0.51 4.01 4.01 1ssnA15 PHE 111 H 0.04 0.34 0.16 -0.55 8.34 8.32 1ssnA15 PHE 111 HA -0.03 0.13 0.69 -0.75 4.62 4.66 1ssnA15 PHE 111 HB2 -0.05 -0.01 0.11 -0.04 3.15 3.16 1ssnA15 PHE 111 HB3 -0.03 0.07 -0.33 -0.04 3.06 2.72 1ssnA15 PHE 111 HD2 -0.04 -0.03 -0.04 -0.04 7.28 7.13 1ssnA15 PHE 111 HE2 -0.11 -0.02 -0.05 -0.04 7.38 7.16 1ssnA15 PHE 111 HZ -0.58 -0.01 -0.06 -0.04 7.32 6.63 1ssnA15 VAL 112 H 0.08 0.18 0.14 -0.55 8.24 8.10 1ssnA15 VAL 112 HA -0.24 -0.07 0.80 -0.75 4.13 3.87 1ssnA15 VAL 112 HB -0.02 -0.00 0.02 -0.04 2.12 2.08 1ssnA15 VAL 112 HG13 -0.09 0.10 -0.18 -0.04 0.97 0.76 1ssnA15 VAL 112 HG23 -0.06 -0.01 -0.11 -0.04 0.95 0.74 1ssnA15 VAL 113 H -0.24 0.40 0.20 -0.55 8.24 8.05 1ssnA15 VAL 113 HA -0.23 0.07 0.43 -0.75 4.13 3.65 1ssnA15 VAL 113 HB -0.23 -0.21 0.18 -0.04 2.12 1.83 1ssnA15 VAL 113 HG13 -0.51 0.03 -0.17 -0.04 0.97 0.27 1ssnA15 VAL 113 HG23 -0.32 0.02 -0.00 -0.04 0.95 0.61 1ssnA15 PRO 114 HA 0.04 0.04 0.38 -0.51 4.44 4.39 1ssnA15 PRO 114 HB2 0.09 0.13 0.02 -0.04 2.28 2.47 1ssnA15 PRO 114 HB3 0.11 0.02 0.10 -0.04 2.02 2.21 1ssnA15 PRO 114 HG2 0.31 0.01 0.05 -0.04 2.03 2.36 1ssnA15 PRO 114 HG3 0.21 0.01 0.07 -0.04 2.03 2.28 1ssnA15 PRO 114 HD2 0.17 -0.00 0.21 -0.04 3.68 4.02 1ssnA15 PRO 114 HD3 0.22 0.24 0.28 -0.04 3.65 4.35 1ssnA15 ASP 115 H 0.03 0.08 0.14 -0.55 8.40 8.11 1ssnA15 ASP 115 HA 0.05 0.14 0.67 -0.75 4.63 4.73 1ssnA15 ASP 115 HB2 0.01 -0.04 0.17 -0.04 2.71 2.81 1ssnA15 ASP 115 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1ssnA15 LEU 116 H 0.02 0.11 0.11 -0.55 8.37 8.07 1ssnA15 LEU 116 HA 0.03 0.03 0.39 -0.75 4.35 4.05 1ssnA15 LEU 116 HB2 -0.01 0.02 0.07 -0.04 1.64 1.67 1ssnA15 LEU 116 HB3 -0.03 0.02 -0.02 -0.04 1.64 1.57 1ssnA15 LEU 116 HG -0.06 0.13 -0.00 -0.04 1.64 1.67 1ssnA15 LEU 116 HD13 -0.17 -0.00 -0.32 -0.04 0.93 0.41 1ssnA15 LEU 116 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1ssnA15 SER 117 H 0.06 0.04 0.06 -0.55 8.46 8.07 1ssnA15 SER 117 HA 0.02 0.19 0.69 -0.75 4.49 4.63 1ssnA15 SER 117 HB2 0.02 0.14 -0.11 -0.04 3.95 3.95 1ssnA15 SER 117 HB3 0.11 -0.19 0.13 -0.04 3.93 3.94 1ssnA15 GLU 118 H 0.23 -0.06 0.17 -0.55 8.60 8.40 1ssnA15 GLU 118 HA 0.00 0.18 0.59 -0.75 4.29 4.31 1ssnA15 GLU 118 HB2 0.01 0.16 -0.18 -0.04 2.09 2.04 1ssnA15 GLU 118 HB3 0.03 -0.10 -0.01 -0.04 1.99 1.87 1ssnA15 GLU 118 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1ssnA15 GLU 118 HG3 -0.00 -0.00 -0.04 -0.04 2.34 2.26 1ssnA15 HIS 119 H 0.26 0.05 0.16 -0.55 8.41 8.34 1ssnA15 HIS 119 HA -0.07 0.07 0.31 -0.75 4.63 4.19 1ssnA15 HIS 119 HB2 -0.12 0.06 0.06 -0.04 3.26 3.22 1ssnA15 HIS 119 HB3 -0.09 0.02 0.14 -0.04 3.20 3.23 1ssnA15 HIS 119 HD2 -0.30 0.05 -0.05 -0.04 6.97 6.62 1ssnA15 HIS 119 HE1 -0.11 0.10 -0.02 -0.04 7.75 7.67 1ssnA15 ILE 120 H -0.67 -0.02 -0.22 -0.55 8.25 6.79 1ssnA15 ILE 120 HA -0.23 0.17 0.73 -0.75 4.18 4.09 1ssnA15 ILE 120 HB -0.33 -0.12 -0.04 -0.04 1.89 1.35 1ssnA15 ILE 120 HG12 -1.42 -0.11 -0.14 -0.04 1.49 -0.22 1ssnA15 ILE 120 HG13 -0.48 0.02 -0.53 -0.04 1.21 0.18 1ssnA15 ILE 120 HG23 -0.42 0.03 -0.18 -0.04 0.93 0.31 1ssnA15 ILE 120 HD13 -0.61 0.05 -0.24 -0.04 0.88 0.04 1ssnA15 LYS 121 H -0.21 0.02 0.06 -0.55 8.42 7.73 1ssnA15 LYS 121 HA -0.13 0.19 0.72 -0.75 4.32 4.35 1ssnA15 LYS 121 HB2 -0.10 0.04 -0.03 -0.04 1.87 1.74 1ssnA15 LYS 121 HB3 -0.14 -0.07 0.05 -0.04 1.79 1.59 1ssnA15 LYS 121 HG2 -0.07 0.01 -0.01 -0.04 1.46 1.34 1ssnA15 LYS 121 HG3 -0.07 0.05 -0.06 -0.04 1.46 1.34 1ssnA15 LYS 121 HD2 -0.10 -0.09 -0.32 -0.04 1.69 1.14 1ssnA15 LYS 121 HD3 -0.10 -0.04 -0.60 -0.04 1.68 0.90 1ssnA15 LYS 121 HE2 -0.02 0.10 -0.40 -0.04 2.99 2.64 1ssnA15 LYS 121 HE3 -0.03 -0.05 -0.11 -0.04 2.99 2.76 1ssnA15 ASN 122 H -0.25 -0.02 -0.02 -0.55 8.53 7.68 1ssnA15 ASN 122 HA -0.19 0.24 0.72 -0.75 4.76 4.78 1ssnA15 ASN 122 HB2 -0.39 0.01 -0.15 -0.04 2.88 2.31 1ssnA15 ASN 122 HB3 -0.24 0.07 -0.21 -0.04 2.79 2.36 1ssnA15 ASN 122 HD21 -0.27 -0.09 -0.03 -0.04 7.03 6.61 1ssnA15 ASN 122 HD22 -0.37 0.14 -0.22 -0.04 7.74 7.25 1ssnA15 PRO 123 HA -0.31 0.08 0.37 -0.51 4.44 4.07 1ssnA15 PRO 123 HB2 -0.11 -0.09 0.07 -0.04 2.28 2.11 1ssnA15 PRO 123 HB3 -0.54 0.07 -0.04 -0.04 2.02 1.47 1ssnA15 PRO 123 HG2 0.08 0.11 -0.03 -0.04 2.03 2.15 1ssnA15 PRO 123 HG3 -0.14 0.02 -0.14 -0.04 2.03 1.73 1ssnA15 PRO 123 HD2 -0.09 0.08 0.19 -0.04 3.68 3.81 1ssnA15 PRO 123 HD3 -0.15 0.28 -0.18 -0.04 3.65 3.56 1ssnA15 GLY 124 H -0.26 0.06 0.02 -0.55 8.43 7.70 1ssnA15 GLY 124 HA2 -1.21 -0.16 0.39 -0.51 4.01 2.52 1ssnA15 GLY 124 HA3 -0.55 0.23 0.40 -0.51 4.01 3.58 1ssnA15 PHE 125 H 0.17 0.34 0.17 -0.55 8.34 8.46 1ssnA15 PHE 125 HA 0.08 0.03 0.36 -0.75 4.62 4.33 1ssnA15 PHE 125 HB2 0.07 0.04 0.25 -0.04 3.15 3.48 1ssnA15 PHE 125 HB3 0.08 -0.03 -0.03 -0.04 3.06 3.05 1ssnA15 PHE 125 HD2 0.01 0.00 0.03 -0.04 7.28 7.29 1ssnA15 PHE 125 HE2 0.00 0.05 -0.02 -0.04 7.38 7.37 1ssnA15 PHE 125 HZ 0.00 0.13 -0.00 -0.04 7.32 7.41 1ssnA15 ASN 126 H 0.25 0.12 -0.06 -0.55 8.53 8.30 1ssnA15 ASN 126 HA 0.22 0.10 0.80 -0.75 4.76 5.12 1ssnA15 ASN 126 HB2 0.15 0.03 0.15 -0.04 2.88 3.17 1ssnA15 ASN 126 HB3 0.13 0.01 0.11 -0.04 2.79 3.00 1ssnA15 ASN 126 HD21 0.17 0.11 0.06 -0.04 7.03 7.33 1ssnA15 ASN 126 HD22 0.34 -0.00 -0.01 -0.04 7.74 8.02 1ssnA15 LEU 127 H 0.15 0.27 0.00 -0.55 8.37 8.25 1ssnA15 LEU 127 HA 0.10 0.23 0.73 -0.75 4.35 4.65 1ssnA15 LEU 127 HB2 0.10 0.05 0.02 -0.04 1.64 1.76 1ssnA15 LEU 127 HB3 0.05 -0.02 0.17 -0.04 1.64 1.80 1ssnA15 LEU 127 HG 0.08 -0.02 -0.09 -0.04 1.64 1.58 1ssnA15 LEU 127 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 1ssnA15 LEU 127 HD23 0.15 -0.03 -0.21 -0.04 0.89 0.76 1ssnA15 ILE 128 H 0.07 0.45 -0.21 -0.55 8.25 8.01 1ssnA15 ILE 128 HA -0.02 0.24 0.89 -0.75 4.18 4.53 1ssnA15 ILE 128 HB 0.05 0.01 0.08 -0.04 1.89 2.00 1ssnA15 ILE 128 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.45 1ssnA15 ILE 128 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.10 1ssnA15 ILE 128 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1ssnA15 ILE 128 HD13 0.04 0.00 -0.27 -0.04 0.88 0.61 1ssnA15 THR 129 H -0.04 0.30 0.36 -0.55 8.28 8.35 1ssnA15 THR 129 HA -0.01 0.18 0.68 -0.75 4.39 4.48 1ssnA15 THR 129 HB -0.04 0.03 -0.06 -0.04 4.32 4.22 1ssnA15 THR 129 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1ssnA15 LYS 130 H -0.02 0.26 0.16 -0.55 8.42 8.26 1ssnA15 LYS 130 HA -0.03 0.13 1.00 -0.75 4.32 4.67 1ssnA15 LYS 130 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 1ssnA15 LYS 130 HB3 -0.01 0.01 0.12 -0.04 1.79 1.86 1ssnA15 LYS 130 HG2 -0.01 0.08 0.11 -0.04 1.46 1.60 1ssnA15 LYS 130 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.39 1ssnA15 LYS 130 HD2 -0.02 0.03 -0.44 -0.04 1.69 1.22 1ssnA15 LYS 130 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.44 1ssnA15 LYS 130 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1ssnA15 LYS 130 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.80 1ssnA15 VAL 131 H -0.04 0.57 0.23 -0.55 8.24 8.45 1ssnA15 VAL 131 HA -0.03 0.02 0.78 -0.75 4.13 4.14 1ssnA15 VAL 131 HB -0.05 0.14 0.11 -0.04 2.12 2.28 1ssnA15 VAL 131 HG13 -0.07 -0.02 -0.24 -0.04 0.97 0.60 1ssnA15 VAL 131 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.58 1ssnA15 VAL 132 H -0.02 0.45 0.17 -0.55 8.24 8.29 1ssnA15 VAL 132 HA -0.00 0.14 0.68 -0.75 4.13 4.19 1ssnA15 VAL 132 HB 0.00 -0.11 0.20 -0.04 2.12 2.17 1ssnA15 VAL 132 HG13 0.01 0.00 -0.12 -0.04 0.97 0.83 1ssnA15 VAL 132 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.76 1ssnA15 ILE 133 H -0.00 0.64 0.23 -0.55 8.25 8.57 1ssnA15 ILE 133 HA 0.02 -0.02 0.60 -0.75 4.18 4.03 1ssnA15 ILE 133 HB 0.00 0.13 -0.04 -0.04 1.89 1.95 1ssnA15 ILE 133 HG12 -0.11 0.02 -0.10 -0.04 1.49 1.27 1ssnA15 ILE 133 HG13 -0.08 -0.01 -0.11 -0.04 1.21 0.97 1ssnA15 ILE 133 HG23 0.11 -0.03 -0.26 -0.04 0.93 0.71 1ssnA15 ILE 133 HD13 -0.35 0.01 -0.03 -0.04 0.88 0.48 1ssnA15 GLU 134 H 0.10 0.03 0.30 -0.55 8.60 8.48 1ssnA15 GLU 134 HA 0.07 0.22 0.78 -0.75 4.29 4.61 1ssnA15 GLU 134 HB2 0.06 0.10 -0.05 -0.04 2.09 2.16 1ssnA15 GLU 134 HB3 0.09 -0.17 -0.00 -0.04 1.99 1.87 1ssnA15 GLU 134 HG2 0.05 0.13 -0.13 -0.04 2.34 2.35 1ssnA15 GLU 134 HG3 0.07 -0.06 -0.39 -0.04 2.34 1.92 1ssnA15 LYS 135 H 0.09 0.24 0.02 -0.55 8.42 8.22 1ssnA15 LYS 135 HA 0.19 0.23 0.61 -0.75 4.32 4.60 1ssnA15 LYS 135 HB2 0.11 -0.02 0.10 -0.04 1.87 2.01 1ssnA15 LYS 135 HB3 0.06 0.01 0.23 -0.04 1.79 2.04 1ssnA15 LYS 135 HG2 0.16 0.01 0.05 -0.04 1.46 1.63 1ssnA15 LYS 135 HG3 0.07 -0.02 0.06 -0.04 1.46 1.53 1ssnA15 LYS 135 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.63 1ssnA15 LYS 135 HD3 -0.06 0.15 -0.06 -0.04 1.68 1.67 1ssnA15 LYS 135 HE2 -0.09 0.09 0.08 -0.04 2.99 3.03 1ssnA15 LYS 135 HE3 -0.00 -0.07 0.05 -0.04 2.99 2.93 1ssnA15 LYS 136 H 0.10 0.19 -0.15 -0.55 8.42 8.00 1ssnA15 LYS 136 HA 0.03 -0.02 0.01 -0.75 4.32 3.59 1ssnA15 LYS 136 HB2 -0.06 -0.02 -0.20 -0.04 1.87 1.55 1ssnA15 LYS 136 HB3 -0.02 0.16 0.16 -0.04 1.79 2.05 1ssnA15 LYS 136 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 1ssnA15 LYS 136 HG3 -0.05 0.03 0.02 -0.04 1.46 1.43 1ssnA15 LYS 136 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1ssnA15 LYS 136 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1ssnA15 LYS 136 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1ssnA15 LYS 136 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99