============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 2.939 1.840 8.538 -99.200 -91.000 HIS 14 0.900 8.498 11.198 8.730 -99.200 -91.000 PHE 23 1.000 9.227 9.085 3.970 -99.200 -91.000 TYR 27 0.840 4.253 -4.194 6.707 -99.200 -91.000 PHE 31 1.000 1.436 -10.090 -1.046 -99.200 -91.000 HIS 32 0.900 0.879 -18.897 -0.969 -99.200 -91.000 HIS 52 0.900 10.995 -1.171 -5.242 -99.200 -91.000 PHE 57 1.000 10.817 -16.747 0.277 -99.200 -91.000 TRP 61 1.040 6.146 -20.659 6.325 -99.200 -91.000 TRP6 61 1.020 4.305 -19.336 7.098 -99.200 -91.000 PHE 63 1.000 6.521 -14.502 -2.883 -99.200 -91.000 TYR 64 0.840 7.402 -10.131 4.153 -99.200 -91.000 TYR 67 0.840 4.131 -2.478 -2.693 -99.200 -91.000 TYR 68 0.840 9.428 2.298 2.029 -99.200 -91.000 PHE 71 1.000 1.043 11.536 4.019 -99.200 -91.000 TYR 79 0.840 -1.227 11.569 -0.821 -99.200 -91.000 HIS 85 0.900 -2.386 -12.084 -3.823 -99.200 -91.000 TRP 96 1.040 -2.594 7.516 5.709 -99.200 -91.000 TRP6 96 1.020 -2.545 9.902 5.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jnjA16 MET 0 HA 0.11 -0.05 0.15 -0.75 4.52 3.97 1jnjA16 MET 0 HB2 0.28 -0.00 0.11 -0.04 2.15 2.50 1jnjA16 MET 0 HB3 0.12 -0.02 0.08 -0.04 2.03 2.17 1jnjA16 MET 0 HG2 0.07 -0.01 0.03 -0.04 2.63 2.68 1jnjA16 MET 0 HG3 0.08 -0.01 0.04 -0.04 2.56 2.63 1jnjA16 MET 0 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1jnjA16 ILE 1 H 0.25 0.04 0.07 -0.55 8.25 8.06 1jnjA16 ILE 1 HA 0.04 0.04 0.37 -0.75 4.18 3.88 1jnjA16 ILE 1 HB 0.07 -0.02 0.10 -0.04 1.89 2.00 1jnjA16 ILE 1 HG12 0.02 0.00 -0.01 -0.04 1.49 1.46 1jnjA16 ILE 1 HG13 0.00 -0.00 -0.01 -0.04 1.21 1.16 1jnjA16 ILE 1 HG23 0.04 0.01 -0.08 -0.04 0.93 0.85 1jnjA16 ILE 1 HD13 0.02 0.00 0.03 -0.04 0.88 0.89 1jnjA16 GLN 2 H 0.01 0.07 0.12 -0.55 8.47 8.12 1jnjA16 GLN 2 HA 0.04 0.17 0.31 -0.75 4.36 4.12 1jnjA16 GLN 2 HB2 0.02 -0.05 0.22 -0.04 2.15 2.30 1jnjA16 GLN 2 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1jnjA16 GLN 2 HG2 0.03 0.01 0.05 -0.04 2.40 2.45 1jnjA16 GLN 2 HG3 0.04 0.10 0.01 -0.04 2.39 2.50 1jnjA16 GLN 2 HE21 0.02 0.01 0.08 -0.04 6.97 7.03 1jnjA16 GLN 2 HE22 0.02 -0.02 0.05 -0.04 7.69 7.69 1jnjA16 ARG 3 H -0.13 0.57 0.26 -0.55 8.46 8.60 1jnjA16 ARG 3 HA -0.02 0.01 0.59 -0.75 4.34 4.17 1jnjA16 ARG 3 HB2 -0.11 -0.07 0.22 -0.04 1.90 1.90 1jnjA16 ARG 3 HB3 0.03 0.10 -0.07 -0.04 1.80 1.82 1jnjA16 ARG 3 HG2 -0.03 -0.06 -0.08 -0.04 1.67 1.46 1jnjA16 ARG 3 HG3 -0.37 0.06 -0.09 -0.04 1.67 1.23 1jnjA16 ARG 3 HD2 0.17 0.03 -0.09 -0.04 3.22 3.29 1jnjA16 ARG 3 HD3 0.16 0.09 0.01 -0.04 3.22 3.44 1jnjA16 THR 4 H 0.01 0.16 0.17 -0.55 8.28 8.07 1jnjA16 THR 4 HA -0.01 0.04 0.40 -0.75 4.39 4.06 1jnjA16 THR 4 HB 0.03 -0.04 0.09 -0.04 4.32 4.35 1jnjA16 THR 4 HG23 0.03 0.03 -0.02 -0.04 1.22 1.21 1jnjA16 PRO 5 HA 0.20 0.09 0.41 -0.51 4.44 4.64 1jnjA16 PRO 5 HB2 0.09 -0.00 -0.13 -0.04 2.28 2.19 1jnjA16 PRO 5 HB3 -0.15 -0.00 0.02 -0.04 2.02 1.85 1jnjA16 PRO 5 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1jnjA16 PRO 5 HG3 -0.06 -0.06 0.04 -0.04 2.03 1.91 1jnjA16 PRO 5 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1jnjA16 PRO 5 HD3 -0.18 0.15 0.19 -0.04 3.65 3.77 1jnjA16 LYS 6 H 0.19 0.64 0.33 -0.55 8.42 9.03 1jnjA16 LYS 6 HA 0.09 0.11 0.75 -0.75 4.32 4.51 1jnjA16 LYS 6 HB2 0.09 0.05 0.09 -0.04 1.87 2.05 1jnjA16 LYS 6 HB3 0.12 -0.07 0.18 -0.04 1.79 1.98 1jnjA16 LYS 6 HG2 0.07 0.02 -0.25 -0.04 1.46 1.25 1jnjA16 LYS 6 HG3 0.05 0.03 -0.01 -0.04 1.46 1.50 1jnjA16 LYS 6 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 1jnjA16 LYS 6 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.55 1jnjA16 LYS 6 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1jnjA16 LYS 6 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.85 1jnjA16 ILE 7 H 0.09 0.26 0.10 -0.55 8.25 8.16 1jnjA16 ILE 7 HA 0.18 0.17 0.72 -0.75 4.18 4.49 1jnjA16 ILE 7 HB 0.09 -0.01 0.12 -0.04 1.89 2.04 1jnjA16 ILE 7 HG12 0.07 -0.01 0.00 -0.04 1.49 1.51 1jnjA16 ILE 7 HG13 0.10 -0.07 -0.18 -0.04 1.21 1.02 1jnjA16 ILE 7 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.89 1jnjA16 ILE 7 HD13 0.06 0.02 0.09 -0.04 0.88 1.00 1jnjA16 GLN 8 H 0.21 0.71 0.26 -0.55 8.47 9.11 1jnjA16 GLN 8 HA 0.12 0.11 0.75 -0.75 4.36 4.59 1jnjA16 GLN 8 HB2 0.14 -0.03 0.05 -0.04 2.15 2.26 1jnjA16 GLN 8 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1jnjA16 GLN 8 HG2 0.04 0.04 -0.19 -0.04 2.40 2.25 1jnjA16 GLN 8 HG3 0.15 0.06 0.11 -0.04 2.39 2.67 1jnjA16 GLN 8 HE21 -0.15 0.03 -0.10 -0.04 6.97 6.71 1jnjA16 GLN 8 HE22 -0.56 -0.02 -0.06 -0.04 7.69 7.00 1jnjA16 VAL 9 H 0.16 0.22 0.03 -0.55 8.24 8.10 1jnjA16 VAL 9 HA 0.13 0.22 1.01 -0.75 4.13 4.73 1jnjA16 VAL 9 HB 0.19 -0.02 0.18 -0.04 2.12 2.44 1jnjA16 VAL 9 HG13 0.20 -0.00 -0.19 -0.04 0.97 0.93 1jnjA16 VAL 9 HG23 0.12 0.02 -0.14 -0.04 0.95 0.92 1jnjA16 TYR 10 H -0.03 0.48 0.28 -0.55 8.29 8.47 1jnjA16 TYR 10 HA 0.32 0.33 0.86 -0.75 4.56 5.32 1jnjA16 TYR 10 HB2 0.15 0.04 0.08 -0.04 3.06 3.29 1jnjA16 TYR 10 HB3 0.10 -0.01 -0.14 -0.04 2.98 2.89 1jnjA16 TYR 10 HD2 0.08 0.06 -0.30 -0.04 7.15 6.95 1jnjA16 TYR 10 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 1jnjA16 SER 11 H 0.53 0.27 0.22 -0.55 8.46 8.92 1jnjA16 SER 11 HA 0.01 0.12 1.06 -0.75 4.49 4.93 1jnjA16 SER 11 HB2 -0.13 -0.06 0.03 -0.04 3.95 3.74 1jnjA16 SER 11 HB3 0.59 -0.01 0.12 -0.04 3.93 4.59 1jnjA16 ARG 12 H 0.23 0.51 0.27 -0.55 8.46 8.92 1jnjA16 ARG 12 HA 0.28 0.09 0.62 -0.75 4.34 4.58 1jnjA16 ARG 12 HB2 0.29 -0.07 0.18 -0.04 1.90 2.26 1jnjA16 ARG 12 HB3 0.33 0.02 -0.02 -0.04 1.80 2.09 1jnjA16 ARG 12 HG2 0.26 0.02 -0.04 -0.04 1.67 1.87 1jnjA16 ARG 12 HG3 0.25 -0.02 -0.10 -0.04 1.67 1.76 1jnjA16 ARG 12 HD2 -0.17 -0.02 -0.08 -0.04 3.22 2.92 1jnjA16 ARG 12 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.09 1jnjA16 HIS 13 H 0.40 0.01 0.14 -0.55 8.41 8.42 1jnjA16 HIS 13 HA 0.09 0.13 0.33 -0.75 4.63 4.42 1jnjA16 HIS 13 HB2 0.09 -0.21 0.06 -0.04 3.26 3.16 1jnjA16 HIS 13 HB3 0.05 0.15 0.01 -0.04 3.20 3.37 1jnjA16 HIS 13 HD2 0.08 0.10 -0.02 -0.04 6.97 7.09 1jnjA16 HIS 13 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.56 1jnjA16 PRO 14 HA 0.15 0.06 0.44 -0.51 4.44 4.58 1jnjA16 PRO 14 HB2 0.07 0.05 0.04 -0.04 2.28 2.40 1jnjA16 PRO 14 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1jnjA16 PRO 14 HG2 0.05 0.03 0.13 -0.04 2.03 2.20 1jnjA16 PRO 14 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1jnjA16 PRO 14 HD2 0.06 0.08 0.16 -0.04 3.68 3.95 1jnjA16 PRO 14 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 1jnjA16 ALA 15 H 0.25 0.12 0.20 -0.55 8.40 8.43 1jnjA16 ALA 15 HA 0.18 0.01 0.23 -0.75 4.34 4.01 1jnjA16 ALA 15 HB3 0.53 -0.01 0.07 -0.04 1.41 1.97 1jnjA16 GLU 16 H 0.03 0.24 0.16 -0.55 8.60 8.48 1jnjA16 GLU 16 HA 0.07 0.06 0.64 -0.75 4.29 4.31 1jnjA16 GLU 16 HB2 0.04 0.16 -0.16 -0.04 2.09 2.10 1jnjA16 GLU 16 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 1jnjA16 GLU 16 HG2 0.01 -0.14 -0.30 -0.04 2.34 1.86 1jnjA16 GLU 16 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 1jnjA16 ASN 17 H 0.05 0.20 0.10 -0.55 8.53 8.33 1jnjA16 ASN 17 HA 0.06 0.13 0.19 -0.75 4.76 4.39 1jnjA16 ASN 17 HB2 0.05 -0.00 0.25 -0.04 2.88 3.13 1jnjA16 ASN 17 HB3 0.06 -0.17 0.18 -0.04 2.79 2.82 1jnjA16 ASN 17 HD21 0.06 -0.15 0.18 -0.04 7.03 7.08 1jnjA16 ASN 17 HD22 0.08 0.10 0.07 -0.04 7.74 7.95 1jnjA16 GLY 18 H -0.02 0.35 0.12 -0.55 8.43 8.33 1jnjA16 GLY 18 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1jnjA16 GLY 18 HA3 -0.01 0.18 0.66 -0.51 4.01 4.33 1jnjA16 LYS 19 H -0.03 0.17 -0.31 -0.55 8.42 7.70 1jnjA16 LYS 19 HA -0.05 0.08 0.57 -0.75 4.32 4.16 1jnjA16 LYS 19 HB2 -0.02 -0.04 0.02 -0.04 1.87 1.79 1jnjA16 LYS 19 HB3 -0.03 -0.00 0.12 -0.04 1.79 1.84 1jnjA16 LYS 19 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1jnjA16 LYS 19 HG3 -0.02 0.11 -0.10 -0.04 1.46 1.40 1jnjA16 LYS 19 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 1jnjA16 LYS 19 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1jnjA16 LYS 19 HE2 -0.00 0.06 -0.05 -0.04 2.99 2.95 1jnjA16 LYS 19 HE3 -0.05 0.08 -0.07 -0.04 2.99 2.90 1jnjA16 SER 20 H -0.11 0.37 0.25 -0.55 8.46 8.43 1jnjA16 SER 20 HA -0.30 -0.04 0.24 -0.75 4.49 3.64 1jnjA16 SER 20 HB2 -0.23 0.06 -0.02 -0.04 3.95 3.72 1jnjA16 SER 20 HB3 -0.15 -0.01 0.12 -0.04 3.93 3.86 1jnjA16 ASN 21 H -0.63 0.46 0.07 -0.55 8.53 7.89 1jnjA16 ASN 21 HA -0.22 0.18 0.51 -0.75 4.76 4.47 1jnjA16 ASN 21 HB2 -0.67 0.13 0.04 -0.04 2.88 2.34 1jnjA16 ASN 21 HB3 -1.87 -0.02 0.11 -0.04 2.79 0.97 1jnjA16 ASN 21 HD21 -0.07 0.21 -0.17 -0.04 7.03 6.96 1jnjA16 ASN 21 HD22 0.10 -0.01 -1.01 -0.04 7.74 6.78 1jnjA16 PHE 22 H -0.10 0.18 0.11 -0.55 8.34 7.98 1jnjA16 PHE 22 HA -0.14 0.18 0.70 -0.75 4.62 4.61 1jnjA16 PHE 22 HB2 -0.77 -0.08 -0.03 -0.04 3.15 2.23 1jnjA16 PHE 22 HB3 -0.16 -0.05 0.05 -0.04 3.06 2.86 1jnjA16 PHE 22 HD2 -0.50 0.03 -0.07 -0.04 7.28 6.69 1jnjA16 PHE 22 HE2 -0.15 -0.02 -0.10 -0.04 7.38 7.08 1jnjA16 PHE 22 HZ -0.14 -0.02 -0.04 -0.04 7.32 7.08 1jnjA16 LEU 23 H 0.07 0.62 0.43 -0.55 8.37 8.94 1jnjA16 LEU 23 HA -0.49 0.20 0.89 -0.75 4.35 4.19 1jnjA16 LEU 23 HB2 -1.36 -0.04 0.04 -0.04 1.64 0.24 1jnjA16 LEU 23 HB3 -0.28 -0.03 0.18 -0.04 1.64 1.47 1jnjA16 LEU 23 HG -0.33 0.00 -0.24 -0.04 1.64 1.04 1jnjA16 LEU 23 HD13 -1.37 0.06 -0.12 -0.04 0.93 -0.54 1jnjA16 LEU 23 HD23 -0.36 -0.01 -0.12 -0.04 0.89 0.36 1jnjA16 ASN 24 H -0.37 0.76 0.32 -0.55 8.53 8.69 1jnjA16 ASN 24 HA -0.05 0.10 0.75 -0.75 4.76 4.81 1jnjA16 ASN 24 HB2 -1.34 0.08 0.10 -0.04 2.88 1.68 1jnjA16 ASN 24 HB3 -0.59 -0.02 -0.02 -0.04 2.79 2.11 1jnjA16 ASN 24 HD21 0.28 0.00 -0.10 -0.04 7.03 7.17 1jnjA16 ASN 24 HD22 0.28 0.00 -0.12 -0.04 7.74 7.86 1jnjA16 CYS 25 H -0.01 0.57 0.16 -0.55 8.50 8.67 1jnjA16 CYS 25 HA 0.06 0.11 0.80 -0.75 4.58 4.81 1jnjA16 CYS 25 HB2 0.10 0.06 0.23 -0.04 2.97 3.32 1jnjA16 CYS 25 HB3 0.11 0.00 0.01 -0.04 2.97 3.05 1jnjA16 TYR 26 H 0.18 0.64 0.17 -0.55 8.29 8.74 1jnjA16 TYR 26 HA 0.05 -0.03 0.80 -0.75 4.56 4.63 1jnjA16 TYR 26 HB2 0.18 -0.07 0.07 -0.04 3.06 3.20 1jnjA16 TYR 26 HB3 0.28 0.17 0.25 -0.04 2.98 3.65 1jnjA16 TYR 26 HD2 0.18 -0.01 -0.23 -0.04 7.15 7.04 1jnjA16 TYR 26 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 1jnjA16 VAL 27 H 0.04 0.51 0.34 -0.55 8.24 8.58 1jnjA16 VAL 27 HA 0.32 0.29 0.85 -0.75 4.13 4.83 1jnjA16 VAL 27 HB 0.42 -0.05 -0.02 -0.04 2.12 2.43 1jnjA16 VAL 27 HG13 0.24 -0.01 -0.17 -0.04 0.97 0.99 1jnjA16 VAL 27 HG23 0.27 0.04 -0.33 -0.04 0.95 0.89 1jnjA16 SER 28 H 0.29 0.55 0.30 -0.55 8.46 9.06 1jnjA16 SER 28 HA 0.02 0.16 0.70 -0.75 4.49 4.62 1jnjA16 SER 28 HB2 -0.32 -0.09 0.18 -0.04 3.95 3.69 1jnjA16 SER 28 HB3 -0.11 0.08 -0.16 -0.04 3.93 3.70 1jnjA16 GLY 29 H -0.05 0.14 0.14 -0.55 8.43 8.12 1jnjA16 GLY 29 HA2 0.06 -0.04 0.40 -0.51 4.01 3.92 1jnjA16 GLY 29 HA3 0.09 0.12 0.54 -0.51 4.01 4.24 1jnjA16 PHE 30 H 0.06 -0.03 -0.55 -0.55 8.34 7.27 1jnjA16 PHE 30 HA -0.05 0.15 0.17 -0.75 4.62 4.13 1jnjA16 PHE 30 HB2 -0.69 0.06 0.01 -0.04 3.15 2.50 1jnjA16 PHE 30 HB3 -0.20 -0.09 -0.12 -0.04 3.06 2.62 1jnjA16 PHE 30 HD2 0.14 0.05 -0.27 -0.04 7.28 7.16 1jnjA16 PHE 30 HE2 0.09 -0.01 -0.29 -0.04 7.38 7.12 1jnjA16 PHE 30 HZ 0.07 -0.05 -0.25 -0.04 7.32 7.06 1jnjA16 HIS 31 H 0.21 0.38 0.21 -0.55 8.41 8.66 1jnjA16 HIS 31 HA 0.58 0.05 0.15 -0.75 4.63 4.65 1jnjA16 HIS 31 HB2 0.39 -0.08 0.09 -0.04 3.26 3.63 1jnjA16 HIS 31 HB3 0.25 0.17 -0.08 -0.04 3.20 3.49 1jnjA16 HIS 31 HD2 0.19 0.07 -0.35 -0.04 6.97 6.83 1jnjA16 HIS 31 HE1 0.08 -0.08 -0.00 -0.04 7.75 7.70 1jnjA16 PRO 32 HA 0.57 0.15 0.27 -0.51 4.44 4.91 1jnjA16 PRO 32 HB2 0.15 -0.14 0.15 -0.04 2.28 2.39 1jnjA16 PRO 32 HB3 0.27 0.20 0.10 -0.04 2.02 2.55 1jnjA16 PRO 32 HG2 0.07 -0.12 -0.02 -0.04 2.03 1.92 1jnjA16 PRO 32 HG3 0.12 0.12 0.06 -0.04 2.03 2.29 1jnjA16 PRO 32 HD2 0.24 -0.03 0.24 -0.04 3.68 4.09 1jnjA16 PRO 32 HD3 0.29 0.36 0.19 -0.04 3.65 4.45 1jnjA16 SER 33 H -0.00 0.19 0.07 -0.55 8.46 8.17 1jnjA16 SER 33 HA -0.91 0.09 0.12 -0.75 4.49 3.03 1jnjA16 SER 33 HB2 -0.49 0.01 0.15 -0.04 3.95 3.58 1jnjA16 SER 33 HB3 -0.62 0.03 0.09 -0.04 3.93 3.38 1jnjA16 ASP 34 H 0.01 0.32 -0.72 -0.55 8.40 7.46 1jnjA16 ASP 34 HA -0.07 0.21 0.71 -0.75 4.63 4.72 1jnjA16 ASP 34 HB2 -0.07 0.00 -0.18 -0.04 2.71 2.42 1jnjA16 ASP 34 HB3 -0.14 -0.02 0.06 -0.04 2.70 2.56 1jnjA16 ILE 35 H -0.02 0.27 0.03 -0.55 8.25 7.98 1jnjA16 ILE 35 HA -0.14 0.21 0.81 -0.75 4.18 4.32 1jnjA16 ILE 35 HB -0.30 -0.02 -0.13 -0.04 1.89 1.40 1jnjA16 ILE 35 HG12 -0.07 0.06 -0.43 -0.04 1.49 1.01 1jnjA16 ILE 35 HG13 -0.11 0.00 -0.45 -0.04 1.21 0.61 1jnjA16 ILE 35 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.65 1jnjA16 ILE 35 HD13 -0.40 -0.01 -0.17 -0.04 0.88 0.26 1jnjA16 GLU 36 H -0.08 0.56 0.13 -0.55 8.60 8.67 1jnjA16 GLU 36 HA -0.07 0.10 0.78 -0.75 4.29 4.34 1jnjA16 GLU 36 HB2 -0.06 0.02 0.11 -0.04 2.09 2.11 1jnjA16 GLU 36 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 1jnjA16 GLU 36 HG2 -0.06 0.03 -0.20 -0.04 2.34 2.07 1jnjA16 GLU 36 HG3 -0.06 0.09 -0.07 -0.04 2.34 2.25 1jnjA16 VAL 37 H -0.22 0.18 -0.08 -0.55 8.24 7.57 1jnjA16 VAL 37 HA -0.15 0.38 0.55 -0.75 4.13 4.15 1jnjA16 VAL 37 HB -1.19 -0.02 0.03 -0.04 2.12 0.90 1jnjA16 VAL 37 HG13 -0.11 -0.00 -0.18 -0.04 0.97 0.63 1jnjA16 VAL 37 HG23 0.03 0.03 -0.39 -0.04 0.95 0.58 1jnjA16 ASP 38 H -0.11 0.26 -0.01 -0.55 8.40 8.00 1jnjA16 ASP 38 HA -0.11 0.13 0.81 -0.75 4.63 4.71 1jnjA16 ASP 38 HB2 -0.05 0.05 -0.01 -0.04 2.71 2.66 1jnjA16 ASP 38 HB3 -0.06 0.02 0.07 -0.04 2.70 2.68 1jnjA16 LEU 39 H -0.06 0.20 0.14 -0.55 8.37 8.11 1jnjA16 LEU 39 HA -0.01 0.16 0.74 -0.75 4.35 4.49 1jnjA16 LEU 39 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1jnjA16 LEU 39 HB3 0.05 0.01 0.02 -0.04 1.64 1.69 1jnjA16 LEU 39 HG -0.01 0.04 -0.04 -0.04 1.64 1.59 1jnjA16 LEU 39 HD13 -0.10 -0.00 -0.12 -0.04 0.93 0.67 1jnjA16 LEU 39 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 1jnjA16 LEU 40 H 0.00 0.71 0.23 -0.55 8.37 8.76 1jnjA16 LEU 40 HA -0.05 0.17 0.73 -0.75 4.35 4.45 1jnjA16 LEU 40 HB2 -0.03 0.06 -0.39 -0.04 1.64 1.24 1jnjA16 LEU 40 HB3 -0.02 0.02 -0.12 -0.04 1.64 1.48 1jnjA16 LEU 40 HG -0.03 -0.00 -0.21 -0.04 1.64 1.36 1jnjA16 LEU 40 HD13 -0.04 -0.00 -0.34 -0.04 0.93 0.51 1jnjA16 LEU 40 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.47 1jnjA16 LYS 41 H -0.14 0.47 0.18 -0.55 8.42 8.38 1jnjA16 LYS 41 HA -0.26 0.18 0.65 -0.75 4.32 4.13 1jnjA16 LYS 41 HB2 -0.23 -0.11 0.18 -0.04 1.87 1.67 1jnjA16 LYS 41 HB3 -0.41 0.01 0.05 -0.04 1.79 1.40 1jnjA16 LYS 41 HG2 -1.74 0.02 -0.14 -0.04 1.46 -0.44 1jnjA16 LYS 41 HG3 -0.69 -0.05 -0.18 -0.04 1.46 0.50 1jnjA16 LYS 41 HD2 -0.16 -0.03 -0.13 -0.04 1.69 1.34 1jnjA16 LYS 41 HD3 -0.17 0.21 -0.07 -0.04 1.68 1.61 1jnjA16 LYS 41 HE2 -0.06 0.03 -0.07 -0.04 2.99 2.85 1jnjA16 LYS 41 HE3 -0.15 -0.07 -0.00 -0.04 2.99 2.73 1jnjA16 ASN 42 H -0.13 0.02 0.13 -0.55 8.53 8.01 1jnjA16 ASN 42 HA -0.03 0.16 0.54 -0.75 4.76 4.68 1jnjA16 ASN 42 HB2 -0.02 0.07 0.08 -0.04 2.88 2.97 1jnjA16 ASN 42 HB3 -0.03 -0.04 0.18 -0.04 2.79 2.85 1jnjA16 ASN 42 HD21 -0.09 -0.04 0.10 -0.04 7.03 6.96 1jnjA16 ASN 42 HD22 -0.05 0.06 -0.04 -0.04 7.74 7.67 1jnjA16 GLY 43 H -0.06 -0.13 -0.17 -0.55 8.43 7.52 1jnjA16 GLY 43 HA2 -0.03 0.13 0.16 -0.51 4.01 3.76 1jnjA16 GLY 43 HA3 -0.03 0.09 0.34 -0.51 4.01 3.90 1jnjA16 GLU 44 H -0.07 0.04 0.02 -0.55 8.60 8.04 1jnjA16 GLU 44 HA -0.03 0.18 0.72 -0.75 4.29 4.40 1jnjA16 GLU 44 HB2 -0.04 0.08 -0.11 -0.04 2.09 1.98 1jnjA16 GLU 44 HB3 -0.07 -0.11 0.04 -0.04 1.99 1.80 1jnjA16 GLU 44 HG2 -0.03 0.15 -0.19 -0.04 2.34 2.23 1jnjA16 GLU 44 HG3 -0.02 0.02 0.09 -0.04 2.34 2.38 1jnjA16 ARG 45 H -0.03 0.16 0.10 -0.55 8.46 8.15 1jnjA16 ARG 45 HA -0.03 0.21 0.64 -0.75 4.34 4.41 1jnjA16 ARG 45 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.84 1jnjA16 ARG 45 HB3 -0.02 0.08 -0.05 -0.04 1.80 1.77 1jnjA16 ARG 45 HG2 -0.03 0.04 -0.09 -0.04 1.67 1.56 1jnjA16 ARG 45 HG3 -0.02 -0.06 -0.05 -0.04 1.67 1.50 1jnjA16 ARG 45 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1jnjA16 ARG 45 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.13 1jnjA16 ILE 46 H -0.01 0.60 0.24 -0.55 8.25 8.53 1jnjA16 ILE 46 HA 0.02 0.03 0.62 -0.75 4.18 4.09 1jnjA16 ILE 46 HB 0.03 0.06 0.09 -0.04 1.89 2.03 1jnjA16 ILE 46 HG12 0.08 -0.01 -0.16 -0.04 1.49 1.36 1jnjA16 ILE 46 HG13 0.00 0.08 -0.23 -0.04 1.21 1.01 1jnjA16 ILE 46 HG23 0.06 -0.02 -0.29 -0.04 0.93 0.63 1jnjA16 ILE 46 HD13 0.21 -0.03 -0.21 -0.04 0.88 0.81 1jnjA16 GLU 47 H 0.01 0.15 0.14 -0.55 8.60 8.35 1jnjA16 GLU 47 HA 0.01 0.14 0.54 -0.75 4.29 4.22 1jnjA16 GLU 47 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 1jnjA16 GLU 47 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 1jnjA16 GLU 47 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 1jnjA16 GLU 47 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 1jnjA16 LYS 48 H 0.01 0.03 -0.03 -0.55 8.42 7.88 1jnjA16 LYS 48 HA 0.01 0.16 0.37 -0.75 4.32 4.11 1jnjA16 LYS 48 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.97 1jnjA16 LYS 48 HB3 -0.01 0.04 0.12 -0.04 1.79 1.91 1jnjA16 LYS 48 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.46 1jnjA16 LYS 48 HG3 -0.00 -0.09 0.05 -0.04 1.46 1.38 1jnjA16 LYS 48 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1jnjA16 LYS 48 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 1jnjA16 LYS 48 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1jnjA16 LYS 48 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1jnjA16 VAL 49 H 0.03 0.63 0.10 -0.55 8.24 8.45 1jnjA16 VAL 49 HA 0.08 0.16 0.78 -0.75 4.13 4.40 1jnjA16 VAL 49 HB 0.04 0.04 0.15 -0.04 2.12 2.31 1jnjA16 VAL 49 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.85 1jnjA16 VAL 49 HG23 0.01 -0.04 -0.17 -0.04 0.95 0.71 1jnjA16 GLU 50 H 0.20 0.61 0.32 -0.55 8.60 9.19 1jnjA16 GLU 50 HA -0.04 0.12 0.86 -0.75 4.29 4.48 1jnjA16 GLU 50 HB2 0.11 -0.02 0.07 -0.04 2.09 2.21 1jnjA16 GLU 50 HB3 0.39 -0.01 0.06 -0.04 1.99 2.39 1jnjA16 GLU 50 HG2 0.13 0.07 0.10 -0.04 2.34 2.60 1jnjA16 GLU 50 HG3 -0.03 0.00 0.12 -0.04 2.34 2.39 1jnjA16 HIS 51 H -0.30 0.21 0.24 -0.55 8.41 8.02 1jnjA16 HIS 51 HA -0.18 0.30 1.11 -0.75 4.63 5.10 1jnjA16 HIS 51 HB2 0.00 -0.13 0.15 -0.04 3.26 3.25 1jnjA16 HIS 51 HB3 0.16 0.10 -0.06 -0.04 3.20 3.36 1jnjA16 HIS 51 HD2 0.03 -0.00 -0.17 -0.04 6.97 6.79 1jnjA16 HIS 51 HE1 0.05 0.03 0.05 -0.04 7.75 7.83 1jnjA16 SER 52 H -0.19 0.60 0.39 -0.55 8.46 8.72 1jnjA16 SER 52 HA 0.13 0.13 0.77 -0.75 4.49 4.76 1jnjA16 SER 52 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.01 1jnjA16 SER 52 HB3 -0.15 -0.15 0.21 -0.04 3.93 3.80 1jnjA16 ASP 53 H 0.07 -0.07 -0.18 -0.55 8.40 7.67 1jnjA16 ASP 53 HA -0.20 0.00 0.31 -0.75 4.63 3.99 1jnjA16 ASP 53 HB2 0.11 -0.00 -0.21 -0.04 2.71 2.56 1jnjA16 ASP 53 HB3 -0.01 0.16 0.09 -0.04 2.70 2.90 1jnjA16 LEU 54 H -0.10 0.11 0.13 -0.55 8.37 7.97 1jnjA16 LEU 54 HA -0.11 0.23 0.57 -0.75 4.35 4.28 1jnjA16 LEU 54 HB2 -0.07 -0.02 0.05 -0.04 1.64 1.56 1jnjA16 LEU 54 HB3 -0.05 -0.01 0.19 -0.04 1.64 1.73 1jnjA16 LEU 54 HG 0.04 -0.04 -0.17 -0.04 1.64 1.43 1jnjA16 LEU 54 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.71 1jnjA16 LEU 54 HD23 -0.36 -0.02 -0.01 -0.04 0.89 0.45 1jnjA16 SER 55 H -0.29 0.81 0.46 -0.55 8.46 8.89 1jnjA16 SER 55 HA -0.17 0.13 0.83 -0.75 4.49 4.53 1jnjA16 SER 55 HB2 -0.25 0.11 -0.08 -0.04 3.95 3.69 1jnjA16 SER 55 HB3 -0.59 0.04 0.10 -0.04 3.93 3.44 1jnjA16 PHE 56 H -0.30 0.32 0.08 -0.55 8.34 7.88 1jnjA16 PHE 56 HA -0.40 0.01 0.53 -0.75 4.62 4.01 1jnjA16 PHE 56 HB2 -0.50 -0.01 -0.23 -0.04 3.15 2.37 1jnjA16 PHE 56 HB3 -1.18 0.05 -0.13 -0.04 3.06 1.76 1jnjA16 PHE 56 HD2 -0.28 -0.16 -0.28 -0.04 7.28 6.51 1jnjA16 PHE 56 HE2 -0.11 0.04 -0.24 -0.04 7.38 7.03 1jnjA16 PHE 56 HZ -0.10 -0.03 -0.03 -0.04 7.32 7.12 1jnjA16 SER 57 H -0.66 0.07 -0.46 -0.55 8.46 6.87 1jnjA16 SER 57 HA -0.34 0.10 0.22 -0.75 4.49 3.71 1jnjA16 SER 57 HB2 -0.03 0.05 0.06 -0.04 3.95 3.99 1jnjA16 SER 57 HB3 -0.26 0.04 0.40 -0.04 3.93 4.07 1jnjA16 LYS 58 H -0.31 0.14 0.06 -0.55 8.42 7.76 1jnjA16 LYS 58 HA -0.54 0.20 0.64 -0.75 4.32 3.86 1jnjA16 LYS 58 HB2 -0.14 -0.03 0.09 -0.04 1.87 1.75 1jnjA16 LYS 58 HB3 -0.07 0.05 0.18 -0.04 1.79 1.91 1jnjA16 LYS 58 HG2 -0.21 0.08 -0.01 -0.04 1.46 1.27 1jnjA16 LYS 58 HG3 -0.26 -0.11 -0.22 -0.04 1.46 0.83 1jnjA16 LYS 58 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.54 1jnjA16 LYS 58 HD3 -0.06 0.02 0.02 -0.04 1.68 1.62 1jnjA16 LYS 58 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1jnjA16 LYS 58 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.87 1jnjA16 ASP 59 H -0.30 0.09 -0.24 -0.55 8.40 7.41 1jnjA16 ASP 59 HA -0.05 0.17 0.59 -0.75 4.63 4.58 1jnjA16 ASP 59 HB2 -0.62 0.02 0.25 -0.04 2.71 2.32 1jnjA16 ASP 59 HB3 -1.31 0.05 0.12 -0.04 2.70 1.52 1jnjA16 TRP 60 H -0.63 -0.06 0.20 -0.55 7.97 6.94 1jnjA16 TRP 60 HA -0.08 0.14 0.61 -0.75 4.62 4.53 1jnjA16 TRP 60 HB2 -0.03 0.02 0.12 -0.04 3.23 3.29 1jnjA16 TRP 60 HB3 -0.02 0.13 -0.08 -0.04 3.23 3.22 1jnjA16 TRP 60 HD1 0.02 0.10 -0.21 -0.04 7.22 7.09 1jnjA16 TRP 60 HE1 0.02 0.00 -0.04 -0.04 10.20 10.14 1jnjA16 TRP 60 HE3 0.06 0.10 -0.43 -0.04 7.59 7.28 1jnjA16 TRP 60 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.39 1jnjA16 TRP 60 HZ3 0.05 0.04 -0.05 -0.04 7.13 7.14 1jnjA16 TRP 60 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.15 1jnjA16 SER 61 H -0.18 -0.06 0.17 -0.55 8.46 7.85 1jnjA16 SER 61 HA 0.27 0.23 0.50 -0.75 4.49 4.74 1jnjA16 SER 61 HB2 0.06 -0.06 0.16 -0.04 3.95 4.06 1jnjA16 SER 61 HB3 -0.31 -0.03 0.10 -0.04 3.93 3.65 1jnjA16 PHE 62 H 0.10 0.01 0.03 -0.55 8.34 7.93 1jnjA16 PHE 62 HA -0.07 -0.10 0.08 -0.75 4.62 3.77 1jnjA16 PHE 62 HB2 0.07 0.17 0.01 -0.04 3.15 3.36 1jnjA16 PHE 62 HB3 -0.22 -0.06 -0.25 -0.04 3.06 2.48 1jnjA16 PHE 62 HD2 0.03 -0.09 -0.19 -0.04 7.28 6.99 1jnjA16 PHE 62 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 1jnjA16 PHE 62 HZ -0.04 0.00 -0.02 -0.04 7.32 7.22 1jnjA16 TYR 63 H -0.16 0.36 0.07 -0.55 8.29 8.01 1jnjA16 TYR 63 HA -0.64 0.11 0.63 -0.75 4.56 3.90 1jnjA16 TYR 63 HB2 -0.21 0.17 0.40 -0.04 3.06 3.38 1jnjA16 TYR 63 HB3 -0.30 -0.17 -0.04 -0.04 2.98 2.42 1jnjA16 TYR 63 HD2 -0.21 -0.07 -0.20 -0.04 7.15 6.62 1jnjA16 TYR 63 HE2 -0.18 -0.02 -0.21 -0.04 6.85 6.41 1jnjA16 LEU 64 H 0.03 0.69 0.43 -0.55 8.37 8.97 1jnjA16 LEU 64 HA -0.18 0.16 0.59 -0.75 4.35 4.17 1jnjA16 LEU 64 HB2 -0.43 -0.12 -0.02 -0.04 1.64 1.02 1jnjA16 LEU 64 HB3 -0.20 0.12 -0.33 -0.04 1.64 1.19 1jnjA16 LEU 64 HG -1.66 -0.00 -0.26 -0.04 1.64 -0.32 1jnjA16 LEU 64 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.73 1jnjA16 LEU 64 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.88 1jnjA16 LEU 65 H -0.41 0.15 0.24 -0.55 8.37 7.81 1jnjA16 LEU 65 HA -0.33 0.15 0.89 -0.75 4.35 4.31 1jnjA16 LEU 65 HB2 -0.33 0.03 -0.11 -0.04 1.64 1.18 1jnjA16 LEU 65 HB3 -0.35 -0.04 0.07 -0.04 1.64 1.28 1jnjA16 LEU 65 HG -0.09 0.02 0.04 -0.04 1.64 1.57 1jnjA16 LEU 65 HD13 0.25 0.01 -0.07 -0.04 0.93 1.08 1jnjA16 LEU 65 HD23 -0.14 -0.01 -0.28 -0.04 0.89 0.41 1jnjA16 TYR 66 H -0.04 0.48 0.03 -0.55 8.29 8.22 1jnjA16 TYR 66 HA -0.28 0.24 1.05 -0.75 4.56 4.82 1jnjA16 TYR 66 HB2 -0.05 0.03 0.23 -0.04 3.06 3.23 1jnjA16 TYR 66 HB3 -0.04 0.06 0.07 -0.04 2.98 3.03 1jnjA16 TYR 66 HD2 0.01 0.13 -0.04 -0.04 7.15 7.21 1jnjA16 TYR 66 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1jnjA16 TYR 67 H -0.53 0.34 0.19 -0.55 8.29 7.74 1jnjA16 TYR 67 HA 0.04 0.20 1.07 -0.75 4.56 5.12 1jnjA16 TYR 67 HB2 0.22 0.03 0.02 -0.04 3.06 3.29 1jnjA16 TYR 67 HB3 0.05 -0.02 0.05 -0.04 2.98 3.02 1jnjA16 TYR 67 HD2 0.06 -0.02 -0.05 -0.04 7.15 7.11 1jnjA16 TYR 67 HE2 0.02 -0.03 -0.27 -0.04 6.85 6.53 1jnjA16 THR 68 H 0.14 0.50 0.39 -0.55 8.28 8.77 1jnjA16 THR 68 HA 0.06 0.25 0.92 -0.75 4.39 4.86 1jnjA16 THR 68 HB 0.06 0.06 -0.16 -0.04 4.32 4.24 1jnjA16 THR 68 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.04 1jnjA16 GLU 69 H -0.22 0.25 0.13 -0.55 8.60 8.21 1jnjA16 GLU 69 HA -0.88 0.26 0.65 -0.75 4.29 3.56 1jnjA16 GLU 69 HB2 -0.33 -0.05 0.22 -0.04 2.09 1.89 1jnjA16 GLU 69 HB3 -0.50 0.06 0.11 -0.04 1.99 1.61 1jnjA16 GLU 69 HG2 -1.97 0.17 0.06 -0.04 2.34 0.56 1jnjA16 GLU 69 HG3 -0.72 -0.08 0.01 -0.04 2.34 1.50 1jnjA16 PHE 70 H -0.12 0.22 -0.11 -0.55 8.34 7.77 1jnjA16 PHE 70 HA -0.37 0.05 0.32 -0.75 4.62 3.86 1jnjA16 PHE 70 HB2 -2.15 0.04 -0.10 -0.04 3.15 0.90 1jnjA16 PHE 70 HB3 -0.80 0.01 -0.03 -0.04 3.06 2.20 1jnjA16 PHE 70 HD2 -0.67 -0.02 -0.19 -0.04 7.28 6.36 1jnjA16 PHE 70 HE2 -0.21 0.06 -0.22 -0.04 7.38 6.97 1jnjA16 PHE 70 HZ -0.27 0.05 -0.06 -0.04 7.32 6.99 1jnjA16 THR 71 H -0.08 0.18 0.12 -0.55 8.28 7.95 1jnjA16 THR 71 HA -0.37 0.21 0.69 -0.75 4.39 4.16 1jnjA16 THR 71 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 1jnjA16 THR 71 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.95 1jnjA16 PRO 72 HA 0.49 0.25 0.34 -0.51 4.44 5.02 1jnjA16 PRO 72 HB2 0.36 0.06 -0.01 -0.04 2.28 2.64 1jnjA16 PRO 72 HB3 0.72 0.03 -0.04 -0.04 2.02 2.68 1jnjA16 PRO 72 HG2 0.16 -0.07 -0.32 -0.04 2.03 1.76 1jnjA16 PRO 72 HG3 0.37 -0.01 -0.11 -0.04 2.03 2.24 1jnjA16 PRO 72 HD2 -0.12 0.16 0.02 -0.04 3.68 3.70 1jnjA16 PRO 72 HD3 -0.53 0.17 -0.07 -0.04 3.65 3.18 1jnjA16 THR 73 H 0.21 0.54 0.15 -0.55 8.28 8.64 1jnjA16 THR 73 HA 0.07 0.02 0.25 -0.75 4.39 3.98 1jnjA16 THR 73 HB 0.06 0.02 0.02 -0.04 4.32 4.38 1jnjA16 THR 73 HG23 0.05 0.03 -0.04 -0.04 1.22 1.22 1jnjA16 GLU 74 H 0.07 0.22 0.23 -0.55 8.60 8.57 1jnjA16 GLU 74 HA 0.05 0.06 0.42 -0.75 4.29 4.07 1jnjA16 GLU 74 HB2 0.04 0.02 -0.02 -0.04 2.09 2.10 1jnjA16 GLU 74 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 1jnjA16 GLU 74 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1jnjA16 GLU 74 HG3 0.04 -0.06 -0.12 -0.04 2.34 2.15 1jnjA16 LYS 75 H 0.06 0.33 0.40 -0.55 8.42 8.65 1jnjA16 LYS 75 HA 0.06 0.18 0.64 -0.75 4.32 4.44 1jnjA16 LYS 75 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 1jnjA16 LYS 75 HB3 0.03 0.01 0.14 -0.04 1.79 1.93 1jnjA16 LYS 75 HG2 0.03 0.12 -0.17 -0.04 1.46 1.40 1jnjA16 LYS 75 HG3 0.03 -0.09 -0.25 -0.04 1.46 1.11 1jnjA16 LYS 75 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1jnjA16 LYS 75 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1jnjA16 LYS 75 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 1jnjA16 LYS 75 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1jnjA16 ASP 76 H 0.11 0.42 -0.19 -0.55 8.40 8.19 1jnjA16 ASP 76 HA 0.03 0.03 0.52 -0.75 4.63 4.45 1jnjA16 ASP 76 HB2 0.06 0.08 0.17 -0.04 2.71 2.99 1jnjA16 ASP 76 HB3 0.19 -0.11 0.19 -0.04 2.70 2.94 1jnjA16 GLU 77 H 0.04 0.23 0.22 -0.55 8.60 8.54 1jnjA16 GLU 77 HA 0.29 0.06 0.59 -0.75 4.29 4.48 1jnjA16 GLU 77 HB2 0.07 0.06 -0.04 -0.04 2.09 2.14 1jnjA16 GLU 77 HB3 0.05 0.01 0.06 -0.04 1.99 2.06 1jnjA16 GLU 77 HG2 0.10 0.12 -0.17 -0.04 2.34 2.34 1jnjA16 GLU 77 HG3 0.07 -0.03 0.00 -0.04 2.34 2.34 1jnjA16 TYR 78 H 0.60 0.14 0.12 -0.55 8.29 8.60 1jnjA16 TYR 78 HA 0.07 0.08 0.54 -0.75 4.56 4.50 1jnjA16 TYR 78 HB2 0.10 0.00 0.04 -0.04 3.06 3.16 1jnjA16 TYR 78 HB3 -0.07 0.05 -0.06 -0.04 2.98 2.85 1jnjA16 TYR 78 HD2 0.12 0.06 -0.13 -0.04 7.15 7.16 1jnjA16 TYR 78 HE2 0.12 0.06 -0.14 -0.04 6.85 6.85 1jnjA16 ALA 79 H 0.08 0.35 0.22 -0.55 8.40 8.50 1jnjA16 ALA 79 HA 0.14 0.03 0.59 -0.75 4.34 4.35 1jnjA16 ALA 79 HB3 0.05 0.07 -0.23 -0.04 1.41 1.25 1jnjA16 CYS 80 H 0.05 0.68 0.07 -0.55 8.50 8.76 1jnjA16 CYS 80 HA -0.00 0.07 0.79 -0.75 4.58 4.70 1jnjA16 CYS 80 HB2 0.04 -0.00 0.05 -0.04 2.97 3.02 1jnjA16 CYS 80 HB3 0.01 0.01 -0.10 -0.04 2.97 2.85 1jnjA16 ARG 81 H -0.03 0.57 0.09 -0.55 8.46 8.53 1jnjA16 ARG 81 HA -0.01 0.05 0.55 -0.75 4.34 4.17 1jnjA16 ARG 81 HB2 -0.03 0.01 0.00 -0.04 1.90 1.85 1jnjA16 ARG 81 HB3 -0.04 -0.03 0.18 -0.04 1.80 1.87 1jnjA16 ARG 81 HG2 -0.04 -0.02 -0.19 -0.04 1.67 1.38 1jnjA16 ARG 81 HG3 -0.02 0.02 -0.18 -0.04 1.67 1.44 1jnjA16 ARG 81 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.09 1jnjA16 ARG 81 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 1jnjA16 VAL 82 H -0.00 0.56 0.24 -0.55 8.24 8.49 1jnjA16 VAL 82 HA -0.03 0.18 0.65 -0.75 4.13 4.19 1jnjA16 VAL 82 HB 0.01 0.06 0.31 -0.04 2.12 2.47 1jnjA16 VAL 82 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.80 1jnjA16 VAL 82 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 1jnjA16 ASN 83 H -0.04 0.58 0.17 -0.55 8.53 8.69 1jnjA16 ASN 83 HA -0.01 0.13 0.49 -0.75 4.76 4.61 1jnjA16 ASN 83 HB2 -0.04 0.09 -0.18 -0.04 2.88 2.71 1jnjA16 ASN 83 HB3 -0.02 -0.01 -0.18 -0.04 2.79 2.54 1jnjA16 ASN 83 HD21 -0.05 0.05 -0.09 -0.04 7.03 6.90 1jnjA16 ASN 83 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.58 1jnjA16 HIS 84 H 0.03 0.17 0.00 -0.55 8.41 8.07 1jnjA16 HIS 84 HA -0.20 0.12 0.79 -0.75 4.63 4.59 1jnjA16 HIS 84 HB2 -0.31 0.03 0.08 -0.04 3.26 3.02 1jnjA16 HIS 84 HB3 -0.11 -0.05 0.07 -0.04 3.20 3.07 1jnjA16 HIS 84 HD2 -0.64 -0.04 -0.19 -0.04 6.97 6.05 1jnjA16 HIS 84 HE1 0.07 0.25 -0.08 -0.04 7.75 7.94 1jnjA16 VAL 85 H -0.86 0.60 0.25 -0.55 8.24 7.68 1jnjA16 VAL 85 HA -0.17 0.06 0.30 -0.75 4.13 3.57 1jnjA16 VAL 85 HB -0.26 0.08 0.15 -0.04 2.12 2.06 1jnjA16 VAL 85 HG13 -0.39 0.01 -0.00 -0.04 0.97 0.55 1jnjA16 VAL 85 HG23 -0.09 -0.00 -0.01 -0.04 0.95 0.81 1jnjA16 THR 86 H -0.14 0.07 -0.31 -0.55 8.28 7.35 1jnjA16 THR 86 HA 0.03 0.16 0.42 -0.75 4.39 4.25 1jnjA16 THR 86 HB 0.22 0.05 -0.01 -0.04 4.32 4.54 1jnjA16 THR 86 HG23 0.17 -0.02 -0.33 -0.04 1.22 1.00 1jnjA16 LEU 87 H 0.09 0.15 -0.38 -0.55 8.37 7.68 1jnjA16 LEU 87 HA 0.04 0.08 0.64 -0.75 4.35 4.35 1jnjA16 LEU 87 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 1jnjA16 LEU 87 HB3 0.01 0.22 -0.09 -0.04 1.64 1.75 1jnjA16 LEU 87 HG 0.02 0.05 0.11 -0.04 1.64 1.78 1jnjA16 LEU 87 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 1jnjA16 LEU 87 HD23 0.01 -0.05 0.07 -0.04 0.89 0.88 1jnjA16 SER 88 H -0.01 0.28 -0.30 -0.55 8.46 7.88 1jnjA16 SER 88 HA -0.02 0.04 0.30 -0.75 4.49 4.05 1jnjA16 SER 88 HB2 -0.00 0.04 -0.20 -0.04 3.95 3.75 1jnjA16 SER 88 HB3 -0.00 0.12 0.22 -0.04 3.93 4.23 1jnjA16 GLN 89 H 0.00 0.50 -0.67 -0.55 8.47 7.75 1jnjA16 GLN 89 HA -0.01 0.13 0.73 -0.75 4.36 4.46 1jnjA16 GLN 89 HB2 -0.00 -0.03 -0.00 -0.04 2.15 2.08 1jnjA16 GLN 89 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1jnjA16 GLN 89 HG2 0.00 -0.01 -0.30 -0.04 2.40 2.05 1jnjA16 GLN 89 HG3 -0.00 0.06 -0.07 -0.04 2.39 2.33 1jnjA16 GLN 89 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1jnjA16 GLN 89 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 1jnjA16 PRO 90 HA -0.01 0.20 0.35 -0.51 4.44 4.47 1jnjA16 PRO 90 HB2 -0.01 -0.04 -0.25 -0.04 2.28 1.93 1jnjA16 PRO 90 HB3 -0.02 0.01 -0.15 -0.04 2.02 1.82 1jnjA16 PRO 90 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 1jnjA16 PRO 90 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.99 1jnjA16 PRO 90 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 1jnjA16 PRO 90 HD3 -0.02 0.19 0.12 -0.04 3.65 3.90 1jnjA16 LYS 91 H 0.00 0.70 0.29 -0.55 8.42 8.86 1jnjA16 LYS 91 HA 0.01 0.11 0.80 -0.75 4.32 4.47 1jnjA16 LYS 91 HB2 0.02 0.01 0.28 -0.04 1.87 2.13 1jnjA16 LYS 91 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 1jnjA16 LYS 91 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1jnjA16 LYS 91 HG3 0.01 0.14 -0.15 -0.04 1.46 1.43 1jnjA16 LYS 91 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 1jnjA16 LYS 91 HD3 0.02 -0.02 0.07 -0.04 1.68 1.71 1jnjA16 LYS 91 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1jnjA16 LYS 91 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1jnjA16 ILE 92 H 0.01 0.22 -0.01 -0.55 8.25 7.91 1jnjA16 ILE 92 HA 0.01 0.16 0.62 -0.75 4.18 4.21 1jnjA16 ILE 92 HB 0.01 0.00 0.13 -0.04 1.89 1.99 1jnjA16 ILE 92 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 1jnjA16 ILE 92 HG13 -0.01 0.03 -0.07 -0.04 1.21 1.13 1jnjA16 ILE 92 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.69 1jnjA16 ILE 92 HD13 -0.01 -0.02 -0.25 -0.04 0.88 0.56 1jnjA16 VAL 93 H 0.03 0.47 0.20 -0.55 8.24 8.39 1jnjA16 VAL 93 HA 0.03 -0.01 0.32 -0.75 4.13 3.72 1jnjA16 VAL 93 HB 0.06 -0.05 0.19 -0.04 2.12 2.28 1jnjA16 VAL 93 HG13 0.06 0.03 -0.04 -0.04 0.97 0.98 1jnjA16 VAL 93 HG23 0.04 0.05 0.07 -0.04 0.95 1.06 1jnjA16 LYS 94 H 0.04 0.10 0.25 -0.55 8.42 8.25 1jnjA16 LYS 94 HA 0.09 0.05 0.62 -0.75 4.32 4.33 1jnjA16 LYS 94 HB2 0.01 -0.04 0.00 -0.04 1.87 1.80 1jnjA16 LYS 94 HB3 0.04 0.05 0.05 -0.04 1.79 1.89 1jnjA16 LYS 94 HG2 0.03 0.09 0.01 -0.04 1.46 1.54 1jnjA16 LYS 94 HG3 0.01 -0.02 0.10 -0.04 1.46 1.51 1jnjA16 LYS 94 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1jnjA16 LYS 94 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1jnjA16 LYS 94 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1jnjA16 LYS 94 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1jnjA16 TRP 95 H 0.24 0.52 0.26 -0.55 7.97 8.44 1jnjA16 TRP 95 HA -0.01 0.05 0.44 -0.75 4.62 4.35 1jnjA16 TRP 95 HB2 -0.07 -0.08 -0.14 -0.04 3.23 2.90 1jnjA16 TRP 95 HB3 -0.05 0.08 0.11 -0.04 3.23 3.33 1jnjA16 TRP 95 HD1 -0.05 0.17 -0.46 -0.04 7.22 6.84 1jnjA16 TRP 95 HE1 -0.02 -0.08 -0.19 -0.04 10.20 9.87 1jnjA16 TRP 95 HE3 -0.15 -0.08 0.01 -0.04 7.59 7.34 1jnjA16 TRP 95 HZ2 0.07 0.00 -0.03 -0.04 7.44 7.45 1jnjA16 TRP 95 HZ3 -0.01 -0.01 -0.07 -0.04 7.13 7.01 1jnjA16 TRP 95 HH2 0.29 -0.03 -0.05 -0.04 7.19 7.35 1jnjA16 ASP 96 H 0.05 0.25 0.32 -0.55 8.40 8.47 1jnjA16 ASP 96 HA -0.23 -0.02 0.51 -0.75 4.63 4.14 1jnjA16 ASP 96 HB2 -0.01 0.01 0.15 -0.04 2.71 2.81 1jnjA16 ASP 96 HB3 0.04 0.10 0.19 -0.04 2.70 2.98 1jnjA16 ARG 97 H -0.25 0.08 -0.06 -0.55 8.46 7.68 1jnjA16 ARG 97 HA -0.05 0.15 0.69 -0.75 4.34 4.38 1jnjA16 ARG 97 HB2 -0.30 -0.07 0.12 -0.04 1.90 1.61 1jnjA16 ARG 97 HB3 -1.41 0.16 -0.31 -0.04 1.80 0.19 1jnjA16 ARG 97 HG2 -0.62 0.15 -0.00 -0.04 1.67 1.15 1jnjA16 ARG 97 HG3 -0.34 -0.30 0.05 -0.04 1.67 1.04 1jnjA16 ARG 97 HD2 -0.58 -0.05 0.00 -0.04 3.22 2.56 1jnjA16 ARG 97 HD3 -1.69 0.10 -0.05 -0.04 3.22 1.55 1jnjA16 ASP 98 H -0.11 0.07 0.11 -0.55 8.40 7.93 1jnjA16 ASP 98 HA -0.02 0.17 0.70 -0.75 4.63 4.73 1jnjA16 ASP 98 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 1jnjA16 ASP 98 HB3 -0.04 -0.12 0.18 -0.04 2.70 2.69 1jnjA16 MET 99 H -0.11 0.01 -0.00 -0.55 8.47 7.82 1jnjA16 MET 99 HA -0.09 0.13 0.08 -0.75 4.52 3.89 1jnjA16 MET 99 HB2 -0.04 0.01 0.07 -0.04 2.15 2.15 1jnjA16 MET 99 HB3 -0.04 0.22 0.05 -0.04 2.03 2.22 1jnjA16 MET 99 HG2 -0.04 -0.10 -0.14 -0.04 2.63 2.31 1jnjA16 MET 99 HG3 -0.04 0.01 -0.00 -0.04 2.56 2.49 1jnjA16 MET 99 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04