============================================================================= 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 3.108 1.534 8.397 -99.200 -91.000 HIS 14 0.900 7.247 11.705 8.611 -99.200 -91.000 PHE 23 1.000 8.840 8.238 3.069 -99.200 -91.000 TYR 27 0.840 4.132 -4.805 6.131 -99.200 -91.000 PHE 31 1.000 1.421 -10.142 -1.035 -99.200 -91.000 HIS 32 0.900 1.004 -18.512 -1.573 -99.200 -91.000 HIS 52 0.900 10.535 -2.251 -4.498 -99.200 -91.000 PHE 57 1.000 11.351 -15.772 -0.127 -99.200 -91.000 TRP 61 1.040 5.870 -23.006 3.685 -99.200 -91.000 TRP6 61 1.020 5.869 -24.807 2.100 -99.200 -91.000 PHE 63 1.000 6.970 -13.638 -2.855 -99.200 -91.000 TYR 64 0.840 7.059 -9.873 4.809 -99.200 -91.000 TYR 67 0.840 3.669 -3.107 -1.997 -99.200 -91.000 TYR 68 0.840 9.470 2.479 1.699 -99.200 -91.000 PHE 71 1.000 0.958 10.388 3.375 -99.200 -91.000 TYR 79 0.840 -1.383 11.548 -1.178 -99.200 -91.000 HIS 85 0.900 -1.694 -12.343 -4.715 -99.200 -91.000 TRP 96 1.040 -3.093 7.807 5.526 -99.200 -91.000 TRP6 96 1.020 -2.708 10.166 5.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jnjA19 MET 0 HA 0.05 -0.03 0.20 -0.75 4.52 3.98 1jnjA19 MET 0 HB2 0.01 -0.10 0.08 -0.04 2.15 2.10 1jnjA19 MET 0 HB3 0.02 -0.01 -0.03 -0.04 2.03 1.98 1jnjA19 MET 0 HG2 -0.12 0.01 0.04 -0.04 2.63 2.51 1jnjA19 MET 0 HG3 -0.09 -0.00 0.04 -0.04 2.56 2.46 1jnjA19 MET 0 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 1jnjA19 ILE 1 H 0.05 0.06 0.05 -0.55 8.25 7.87 1jnjA19 ILE 1 HA 0.08 0.03 0.48 -0.75 4.18 4.02 1jnjA19 ILE 1 HB 0.02 -0.04 0.10 -0.04 1.89 1.92 1jnjA19 ILE 1 HG12 -0.00 0.09 -0.45 -0.04 1.49 1.08 1jnjA19 ILE 1 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.09 1jnjA19 ILE 1 HG23 0.02 -0.00 0.04 -0.04 0.93 0.94 1jnjA19 ILE 1 HD13 0.02 0.00 -0.03 -0.04 0.88 0.84 1jnjA19 GLN 2 H -0.01 0.05 0.11 -0.55 8.47 8.07 1jnjA19 GLN 2 HA -0.62 0.18 0.45 -0.75 4.36 3.62 1jnjA19 GLN 2 HB2 0.02 -0.08 0.22 -0.04 2.15 2.26 1jnjA19 GLN 2 HB3 0.08 0.02 0.13 -0.04 2.02 2.22 1jnjA19 GLN 2 HG2 0.08 -0.09 0.10 -0.04 2.40 2.45 1jnjA19 GLN 2 HG3 0.01 0.18 0.13 -0.04 2.39 2.68 1jnjA19 GLN 2 HE21 0.18 0.08 -0.06 -0.04 6.97 7.12 1jnjA19 GLN 2 HE22 0.11 -0.01 0.01 -0.04 7.69 7.76 1jnjA19 ARG 3 H -0.44 0.21 0.26 -0.55 8.46 7.94 1jnjA19 ARG 3 HA -0.04 -0.01 0.29 -0.75 4.34 3.83 1jnjA19 ARG 3 HB2 0.03 0.08 0.10 -0.04 1.90 2.06 1jnjA19 ARG 3 HB3 0.01 0.16 0.13 -0.04 1.80 2.06 1jnjA19 ARG 3 HG2 0.03 0.12 -0.06 -0.04 1.67 1.71 1jnjA19 ARG 3 HG3 0.02 -0.12 0.08 -0.04 1.67 1.60 1jnjA19 ARG 3 HD2 0.06 -0.01 0.03 -0.04 3.22 3.25 1jnjA19 ARG 3 HD3 0.07 0.14 0.07 -0.04 3.22 3.46 1jnjA19 THR 4 H -0.00 0.05 0.11 -0.55 8.28 7.90 1jnjA19 THR 4 HA -0.00 0.07 0.31 -0.75 4.39 4.02 1jnjA19 THR 4 HB 0.02 -0.03 0.04 -0.04 4.32 4.30 1jnjA19 THR 4 HG23 0.01 0.01 -0.08 -0.04 1.22 1.13 1jnjA19 PRO 5 HA 0.25 0.10 0.50 -0.51 4.44 4.79 1jnjA19 PRO 5 HB2 -0.05 0.01 -0.02 -0.04 2.28 2.18 1jnjA19 PRO 5 HB3 -0.21 0.00 0.04 -0.04 2.02 1.81 1jnjA19 PRO 5 HG2 -0.02 0.03 0.15 -0.04 2.03 2.15 1jnjA19 PRO 5 HG3 -0.04 -0.08 0.07 -0.04 2.03 1.94 1jnjA19 PRO 5 HD2 0.00 0.06 0.19 -0.04 3.68 3.90 1jnjA19 PRO 5 HD3 -0.04 0.18 0.16 -0.04 3.65 3.92 1jnjA19 LYS 6 H 0.12 0.64 0.39 -0.55 8.42 9.01 1jnjA19 LYS 6 HA 0.02 0.04 0.63 -0.75 4.32 4.26 1jnjA19 LYS 6 HB2 0.02 0.04 0.11 -0.04 1.87 1.99 1jnjA19 LYS 6 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.81 1jnjA19 LYS 6 HG2 -0.01 0.12 -0.18 -0.04 1.46 1.34 1jnjA19 LYS 6 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 1jnjA19 LYS 6 HD2 -0.05 -0.05 -0.09 -0.04 1.69 1.46 1jnjA19 LYS 6 HD3 -0.01 -0.00 -0.06 -0.04 1.68 1.57 1jnjA19 LYS 6 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1jnjA19 LYS 6 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1jnjA19 ILE 7 H 0.01 0.20 0.22 -0.55 8.25 8.13 1jnjA19 ILE 7 HA -0.01 0.15 0.66 -0.75 4.18 4.23 1jnjA19 ILE 7 HB 0.02 -0.01 -0.01 -0.04 1.89 1.85 1jnjA19 ILE 7 HG12 0.02 0.02 0.05 -0.04 1.49 1.54 1jnjA19 ILE 7 HG13 0.02 -0.04 0.17 -0.04 1.21 1.32 1jnjA19 ILE 7 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 1jnjA19 ILE 7 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1jnjA19 GLN 8 H 0.03 0.81 0.19 -0.55 8.47 8.95 1jnjA19 GLN 8 HA 0.12 0.04 0.38 -0.75 4.36 4.14 1jnjA19 GLN 8 HB2 0.29 -0.04 0.08 -0.04 2.15 2.44 1jnjA19 GLN 8 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 1jnjA19 GLN 8 HG2 0.17 0.00 0.10 -0.04 2.40 2.63 1jnjA19 GLN 8 HG3 0.23 -0.04 -0.04 -0.04 2.39 2.50 1jnjA19 GLN 8 HE21 -1.17 -0.14 -0.55 -0.04 6.97 5.08 1jnjA19 GLN 8 HE22 -0.45 0.16 -0.09 -0.04 7.69 7.26 1jnjA19 VAL 9 H 0.15 0.17 0.00 -0.55 8.24 8.01 1jnjA19 VAL 9 HA 0.04 0.20 0.88 -0.75 4.13 4.49 1jnjA19 VAL 9 HB 0.18 -0.00 0.15 -0.04 2.12 2.42 1jnjA19 VAL 9 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.91 1jnjA19 VAL 9 HG23 0.05 0.00 -0.05 -0.04 0.95 0.91 1jnjA19 TYR 10 H -0.13 0.52 0.33 -0.55 8.29 8.45 1jnjA19 TYR 10 HA 0.28 0.18 0.82 -0.75 4.56 5.09 1jnjA19 TYR 10 HB2 0.17 0.11 0.03 -0.04 3.06 3.32 1jnjA19 TYR 10 HB3 0.16 -0.03 -0.09 -0.04 2.98 2.98 1jnjA19 TYR 10 HD2 0.15 0.04 -0.23 -0.04 7.15 7.07 1jnjA19 TYR 10 HE2 0.19 -0.03 -0.01 -0.04 6.85 6.96 1jnjA19 SER 11 H 0.51 0.28 0.20 -0.55 8.46 8.90 1jnjA19 SER 11 HA 0.18 0.12 0.94 -0.75 4.49 4.98 1jnjA19 SER 11 HB2 0.49 0.12 0.00 -0.04 3.95 4.53 1jnjA19 SER 11 HB3 0.62 -0.09 0.04 -0.04 3.93 4.46 1jnjA19 ARG 12 H 0.32 0.34 0.26 -0.55 8.46 8.83 1jnjA19 ARG 12 HA 0.20 0.12 0.67 -0.75 4.34 4.57 1jnjA19 ARG 12 HB2 0.34 -0.07 0.19 -0.04 1.90 2.32 1jnjA19 ARG 12 HB3 0.04 0.01 0.02 -0.04 1.80 1.82 1jnjA19 ARG 12 HG2 0.25 0.02 -0.04 -0.04 1.67 1.86 1jnjA19 ARG 12 HG3 0.29 0.04 -0.04 -0.04 1.67 1.91 1jnjA19 ARG 12 HD2 0.10 -0.02 -0.06 -0.04 3.22 3.20 1jnjA19 ARG 12 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1jnjA19 HIS 13 H 0.53 -0.08 0.13 -0.55 8.41 8.44 1jnjA19 HIS 13 HA 0.10 0.12 0.42 -0.75 4.63 4.51 1jnjA19 HIS 13 HB2 0.12 -0.16 0.02 -0.04 3.26 3.20 1jnjA19 HIS 13 HB3 0.08 0.19 0.01 -0.04 3.20 3.43 1jnjA19 HIS 13 HD2 0.06 0.06 0.02 -0.04 6.97 7.06 1jnjA19 HIS 13 HE1 0.25 -0.01 -0.13 -0.04 7.75 7.82 1jnjA19 PRO 14 HA 0.14 0.10 0.60 -0.51 4.44 4.76 1jnjA19 PRO 14 HB2 0.06 0.06 0.01 -0.04 2.28 2.36 1jnjA19 PRO 14 HB3 0.07 0.02 0.10 -0.04 2.02 2.18 1jnjA19 PRO 14 HG2 0.08 0.02 0.10 -0.04 2.03 2.19 1jnjA19 PRO 14 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 1jnjA19 PRO 14 HD2 0.17 0.06 0.19 -0.04 3.68 4.06 1jnjA19 PRO 14 HD3 0.08 0.16 0.20 -0.04 3.65 4.04 1jnjA19 ALA 15 H 0.14 0.13 0.14 -0.55 8.40 8.27 1jnjA19 ALA 15 HA 0.04 0.06 0.32 -0.75 4.34 4.00 1jnjA19 ALA 15 HB3 0.14 -0.00 0.05 -0.04 1.41 1.56 1jnjA19 GLU 16 H -0.03 0.27 0.21 -0.55 8.60 8.50 1jnjA19 GLU 16 HA -0.01 0.05 0.62 -0.75 4.29 4.19 1jnjA19 GLU 16 HB2 0.01 0.13 -0.22 -0.04 2.09 1.96 1jnjA19 GLU 16 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.94 1jnjA19 GLU 16 HG2 -0.01 0.08 -0.22 -0.04 2.34 2.15 1jnjA19 GLU 16 HG3 -0.00 -0.05 0.06 -0.04 2.34 2.30 1jnjA19 ASN 17 H -0.01 0.13 0.11 -0.55 8.53 8.21 1jnjA19 ASN 17 HA -0.02 0.24 0.46 -0.75 4.76 4.68 1jnjA19 ASN 17 HB2 -0.01 0.05 0.17 -0.04 2.88 3.05 1jnjA19 ASN 17 HB3 -0.01 0.03 0.20 -0.04 2.79 2.97 1jnjA19 ASN 17 HD21 -0.00 0.05 0.06 -0.04 7.03 7.10 1jnjA19 ASN 17 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1jnjA19 GLY 18 H -0.04 0.34 0.06 -0.55 8.43 8.24 1jnjA19 GLY 18 HA2 -0.03 -0.05 0.16 -0.51 4.01 3.59 1jnjA19 GLY 18 HA3 -0.02 0.05 0.37 -0.51 4.01 3.91 1jnjA19 LYS 19 H -0.07 0.25 -0.14 -0.55 8.42 7.91 1jnjA19 LYS 19 HA -0.04 0.08 0.71 -0.75 4.32 4.32 1jnjA19 LYS 19 HB2 -0.02 0.07 -0.40 -0.04 1.87 1.49 1jnjA19 LYS 19 HB3 -0.04 0.04 -0.07 -0.04 1.79 1.68 1jnjA19 LYS 19 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 1jnjA19 LYS 19 HG3 -0.01 0.09 -0.18 -0.04 1.46 1.31 1jnjA19 LYS 19 HD2 -0.01 0.01 0.02 -0.04 1.69 1.68 1jnjA19 LYS 19 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1jnjA19 LYS 19 HE2 -0.00 0.08 -0.06 -0.04 2.99 2.97 1jnjA19 LYS 19 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1jnjA19 SER 20 H -0.07 0.09 0.01 -0.55 8.46 7.95 1jnjA19 SER 20 HA -0.15 -0.01 0.16 -0.75 4.49 3.74 1jnjA19 SER 20 HB2 -0.08 -0.06 0.08 -0.04 3.95 3.85 1jnjA19 SER 20 HB3 -0.11 0.01 0.05 -0.04 3.93 3.84 1jnjA19 ASN 21 H -0.20 0.59 0.16 -0.55 8.53 8.54 1jnjA19 ASN 21 HA -0.79 0.15 0.69 -0.75 4.76 4.05 1jnjA19 ASN 21 HB2 -0.24 0.09 0.12 -0.04 2.88 2.81 1jnjA19 ASN 21 HB3 0.08 -0.18 0.13 -0.04 2.79 2.78 1jnjA19 ASN 21 HD21 -0.45 -0.11 0.02 -0.04 7.03 6.45 1jnjA19 ASN 21 HD22 -0.13 -0.07 0.12 -0.04 7.74 7.61 1jnjA19 PHE 22 H 0.32 0.15 0.13 -0.55 8.34 8.40 1jnjA19 PHE 22 HA -0.08 0.06 0.59 -0.75 4.62 4.44 1jnjA19 PHE 22 HB2 0.18 -0.02 -0.14 -0.04 3.15 3.13 1jnjA19 PHE 22 HB3 0.05 -0.03 0.04 -0.04 3.06 3.08 1jnjA19 PHE 22 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.26 1jnjA19 PHE 22 HE2 -0.02 -0.02 -0.19 -0.04 7.38 7.12 1jnjA19 PHE 22 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 1jnjA19 LEU 23 H -0.57 0.52 0.42 -0.55 8.37 8.20 1jnjA19 LEU 23 HA -0.86 0.19 0.83 -0.75 4.35 3.76 1jnjA19 LEU 23 HB2 -3.34 -0.05 0.10 -0.04 1.64 -1.69 1jnjA19 LEU 23 HB3 -0.87 -0.04 0.22 -0.04 1.64 0.91 1jnjA19 LEU 23 HG -0.46 -0.01 -0.18 -0.04 1.64 0.95 1jnjA19 LEU 23 HD13 -0.89 0.03 -0.12 -0.04 0.93 -0.10 1jnjA19 LEU 23 HD23 -0.36 -0.01 -0.11 -0.04 0.89 0.38 1jnjA19 ASN 24 H -0.40 0.60 0.25 -0.55 8.53 8.44 1jnjA19 ASN 24 HA -0.07 0.10 0.81 -0.75 4.76 4.84 1jnjA19 ASN 24 HB2 -1.25 0.14 0.22 -0.04 2.88 1.95 1jnjA19 ASN 24 HB3 -0.56 -0.05 0.06 -0.04 2.79 2.20 1jnjA19 ASN 24 HD21 -0.05 0.11 -0.40 -0.04 7.03 6.65 1jnjA19 ASN 24 HD22 0.09 -0.04 -0.28 -0.04 7.74 7.46 1jnjA19 CYS 25 H -0.09 0.45 0.12 -0.55 8.50 8.43 1jnjA19 CYS 25 HA -0.04 0.08 0.72 -0.75 4.58 4.59 1jnjA19 CYS 25 HB2 -0.16 0.08 0.22 -0.04 2.97 3.08 1jnjA19 CYS 25 HB3 -0.11 0.03 0.08 -0.04 2.97 2.94 1jnjA19 TYR 26 H 0.08 0.53 -0.00 -0.55 8.29 8.35 1jnjA19 TYR 26 HA 0.23 -0.03 0.62 -0.75 4.56 4.63 1jnjA19 TYR 26 HB2 0.18 -0.08 0.10 -0.04 3.06 3.22 1jnjA19 TYR 26 HB3 0.28 0.19 0.23 -0.04 2.98 3.63 1jnjA19 TYR 26 HD2 0.21 0.03 -0.02 -0.04 7.15 7.33 1jnjA19 TYR 26 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 1jnjA19 VAL 27 H 0.35 0.44 0.39 -0.55 8.24 8.87 1jnjA19 VAL 27 HA -0.09 0.28 0.85 -0.75 4.13 4.41 1jnjA19 VAL 27 HB 0.45 -0.03 -0.00 -0.04 2.12 2.49 1jnjA19 VAL 27 HG13 0.11 -0.01 -0.25 -0.04 0.97 0.79 1jnjA19 VAL 27 HG23 0.04 0.04 -0.22 -0.04 0.95 0.78 1jnjA19 SER 28 H 0.01 0.64 0.29 -0.55 8.46 8.85 1jnjA19 SER 28 HA 0.05 0.15 0.67 -0.75 4.49 4.60 1jnjA19 SER 28 HB2 -0.29 -0.08 0.15 -0.04 3.95 3.68 1jnjA19 SER 28 HB3 -0.38 0.06 -0.15 -0.04 3.93 3.41 1jnjA19 GLY 29 H -0.03 0.18 0.16 -0.55 8.43 8.19 1jnjA19 GLY 29 HA2 0.04 -0.04 0.40 -0.51 4.01 3.90 1jnjA19 GLY 29 HA3 0.03 0.11 0.52 -0.51 4.01 4.16 1jnjA19 PHE 30 H -0.16 -0.01 -0.58 -0.55 8.34 7.04 1jnjA19 PHE 30 HA -0.12 0.21 0.37 -0.75 4.62 4.33 1jnjA19 PHE 30 HB2 -0.65 0.01 -0.01 -0.04 3.15 2.46 1jnjA19 PHE 30 HB3 -0.17 -0.05 -0.21 -0.04 3.06 2.59 1jnjA19 PHE 30 HD2 -0.05 0.05 -0.24 -0.04 7.28 7.00 1jnjA19 PHE 30 HE2 0.25 0.02 -0.33 -0.04 7.38 7.28 1jnjA19 PHE 30 HZ 0.24 -0.06 -0.24 -0.04 7.32 7.23 1jnjA19 HIS 31 H -0.16 0.32 0.17 -0.55 8.41 8.19 1jnjA19 HIS 31 HA -0.01 0.08 0.29 -0.75 4.63 4.24 1jnjA19 HIS 31 HB2 -0.02 -0.03 0.07 -0.04 3.26 3.24 1jnjA19 HIS 31 HB3 0.09 0.14 -0.11 -0.04 3.20 3.28 1jnjA19 HIS 31 HD2 0.10 -0.01 -0.16 -0.04 6.97 6.86 1jnjA19 HIS 31 HE1 0.08 0.24 -0.20 -0.04 7.75 7.82 1jnjA19 PRO 32 HA -0.27 0.20 0.26 -0.51 4.44 4.12 1jnjA19 PRO 32 HB2 -0.20 -0.12 0.19 -0.04 2.28 2.11 1jnjA19 PRO 32 HB3 -0.03 0.13 0.11 -0.04 2.02 2.19 1jnjA19 PRO 32 HG2 -0.02 -0.13 0.01 -0.04 2.03 1.85 1jnjA19 PRO 32 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1jnjA19 PRO 32 HD2 0.21 0.06 0.30 -0.04 3.68 4.20 1jnjA19 PRO 32 HD3 0.16 0.16 0.14 -0.04 3.65 4.08 1jnjA19 SER 33 H -0.35 0.16 0.09 -0.55 8.46 7.81 1jnjA19 SER 33 HA 0.10 0.13 0.20 -0.75 4.49 4.15 1jnjA19 SER 33 HB2 0.20 0.03 0.05 -0.04 3.95 4.19 1jnjA19 SER 33 HB3 -0.23 0.02 0.07 -0.04 3.93 3.75 1jnjA19 ASP 34 H -0.03 0.05 -0.28 -0.55 8.40 7.60 1jnjA19 ASP 34 HA -0.01 0.13 0.27 -0.75 4.63 4.27 1jnjA19 ASP 34 HB2 -0.06 -0.01 0.05 -0.04 2.71 2.64 1jnjA19 ASP 34 HB3 -0.15 -0.03 0.15 -0.04 2.70 2.63 1jnjA19 ILE 35 H 0.07 0.53 0.36 -0.55 8.25 8.66 1jnjA19 ILE 35 HA -0.08 0.22 0.91 -0.75 4.18 4.47 1jnjA19 ILE 35 HB -0.05 -0.03 -0.24 -0.04 1.89 1.53 1jnjA19 ILE 35 HG12 -0.08 0.03 -0.37 -0.04 1.49 1.02 1jnjA19 ILE 35 HG13 -0.14 -0.01 -0.46 -0.04 1.21 0.56 1jnjA19 ILE 35 HG23 0.13 0.05 -0.16 -0.04 0.93 0.91 1jnjA19 ILE 35 HD13 -0.73 -0.00 -0.16 -0.04 0.88 -0.05 1jnjA19 GLU 36 H -0.06 0.59 0.10 -0.55 8.60 8.68 1jnjA19 GLU 36 HA -0.02 0.10 0.73 -0.75 4.29 4.35 1jnjA19 GLU 36 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.02 1jnjA19 GLU 36 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.84 1jnjA19 GLU 36 HG2 -0.04 0.02 -0.31 -0.04 2.34 1.97 1jnjA19 GLU 36 HG3 -0.06 0.18 -0.10 -0.04 2.34 2.32 1jnjA19 VAL 37 H -0.08 0.19 -0.07 -0.55 8.24 7.73 1jnjA19 VAL 37 HA -0.19 0.35 0.64 -0.75 4.13 4.18 1jnjA19 VAL 37 HB -0.95 -0.04 0.06 -0.04 2.12 1.15 1jnjA19 VAL 37 HG13 -0.53 0.06 0.03 -0.04 0.97 0.49 1jnjA19 VAL 37 HG23 -0.39 0.01 -0.30 -0.04 0.95 0.22 1jnjA19 ASP 38 H -0.09 0.13 -0.07 -0.55 8.40 7.82 1jnjA19 ASP 38 HA -0.06 0.11 0.69 -0.75 4.63 4.62 1jnjA19 ASP 38 HB2 -0.05 -0.00 -0.02 -0.04 2.71 2.60 1jnjA19 ASP 38 HB3 -0.04 0.03 -0.01 -0.04 2.70 2.65 1jnjA19 LEU 39 H -0.05 0.17 0.21 -0.55 8.37 8.15 1jnjA19 LEU 39 HA -0.06 0.23 0.83 -0.75 4.35 4.59 1jnjA19 LEU 39 HB2 -0.04 -0.02 0.20 -0.04 1.64 1.74 1jnjA19 LEU 39 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.62 1jnjA19 LEU 39 HG -0.09 0.05 -0.11 -0.04 1.64 1.45 1jnjA19 LEU 39 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.84 1jnjA19 LEU 39 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.72 1jnjA19 LEU 40 H -0.06 0.74 0.23 -0.55 8.37 8.73 1jnjA19 LEU 40 HA -0.09 0.16 0.76 -0.75 4.35 4.42 1jnjA19 LEU 40 HB2 -0.05 0.00 -0.39 -0.04 1.64 1.17 1jnjA19 LEU 40 HB3 -0.04 0.05 -0.09 -0.04 1.64 1.52 1jnjA19 LEU 40 HG -0.03 0.02 -0.20 -0.04 1.64 1.38 1jnjA19 LEU 40 HD13 -0.04 0.00 -0.34 -0.04 0.93 0.51 1jnjA19 LEU 40 HD23 -0.04 -0.01 -0.28 -0.04 0.89 0.51 1jnjA19 LYS 41 H -0.18 0.49 0.17 -0.55 8.42 8.35 1jnjA19 LYS 41 HA -0.18 0.15 0.47 -0.75 4.32 4.01 1jnjA19 LYS 41 HB2 -0.20 -0.11 0.20 -0.04 1.87 1.72 1jnjA19 LYS 41 HB3 -0.25 -0.03 0.06 -0.04 1.79 1.53 1jnjA19 LYS 41 HG2 -1.89 -0.01 -0.09 -0.04 1.46 -0.57 1jnjA19 LYS 41 HG3 -0.59 0.02 -0.08 -0.04 1.46 0.77 1jnjA19 LYS 41 HD2 -0.48 0.00 -0.08 -0.04 1.69 1.09 1jnjA19 LYS 41 HD3 -0.24 0.08 -0.05 -0.04 1.68 1.43 1jnjA19 LYS 41 HE2 -0.10 -0.04 0.01 -0.04 2.99 2.81 1jnjA19 LYS 41 HE3 -0.18 -0.03 -0.02 -0.04 2.99 2.72 1jnjA19 ASN 42 H -0.05 0.02 0.10 -0.55 8.53 8.05 1jnjA19 ASN 42 HA 0.00 0.20 0.54 -0.75 4.76 4.75 1jnjA19 ASN 42 HB2 0.01 0.08 0.08 -0.04 2.88 3.01 1jnjA19 ASN 42 HB3 0.02 -0.05 0.14 -0.04 2.79 2.85 1jnjA19 ASN 42 HD21 -0.03 -0.10 0.10 -0.04 7.03 6.97 1jnjA19 ASN 42 HD22 -0.02 0.08 -0.05 -0.04 7.74 7.71 1jnjA19 GLY 43 H -0.04 -0.13 -0.17 -0.55 8.43 7.54 1jnjA19 GLY 43 HA2 -0.03 0.14 0.09 -0.51 4.01 3.71 1jnjA19 GLY 43 HA3 -0.02 0.09 0.40 -0.51 4.01 3.97 1jnjA19 GLU 44 H -0.07 0.05 -0.03 -0.55 8.60 7.99 1jnjA19 GLU 44 HA -0.04 0.20 0.82 -0.75 4.29 4.51 1jnjA19 GLU 44 HB2 -0.04 0.08 -0.13 -0.04 2.09 1.95 1jnjA19 GLU 44 HB3 -0.09 -0.16 0.09 -0.04 1.99 1.78 1jnjA19 GLU 44 HG2 -0.06 0.06 -0.40 -0.04 2.34 1.89 1jnjA19 GLU 44 HG3 -0.03 0.08 -0.02 -0.04 2.34 2.32 1jnjA19 ARG 45 H -0.04 0.20 0.11 -0.55 8.46 8.18 1jnjA19 ARG 45 HA -0.06 0.26 0.70 -0.75 4.34 4.49 1jnjA19 ARG 45 HB2 -0.03 0.03 0.02 -0.04 1.90 1.88 1jnjA19 ARG 45 HB3 -0.03 -0.01 0.13 -0.04 1.80 1.85 1jnjA19 ARG 45 HG2 -0.02 -0.08 -0.39 -0.04 1.67 1.14 1jnjA19 ARG 45 HG3 -0.03 0.05 -0.11 -0.04 1.67 1.54 1jnjA19 ARG 45 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.11 1jnjA19 ARG 45 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.12 1jnjA19 ILE 46 H -0.06 0.65 0.23 -0.55 8.25 8.53 1jnjA19 ILE 46 HA -0.02 0.11 0.61 -0.75 4.18 4.13 1jnjA19 ILE 46 HB -0.03 -0.00 0.21 -0.04 1.89 2.03 1jnjA19 ILE 46 HG12 -0.10 0.00 -0.20 -0.04 1.49 1.16 1jnjA19 ILE 46 HG13 -0.14 0.16 -0.14 -0.04 1.21 1.05 1jnjA19 ILE 46 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 1jnjA19 ILE 46 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.59 1jnjA19 GLU 47 H -0.00 0.30 0.01 -0.55 8.60 8.36 1jnjA19 GLU 47 HA 0.01 0.12 0.57 -0.75 4.29 4.24 1jnjA19 GLU 47 HB2 -0.00 0.01 0.01 -0.04 2.09 2.06 1jnjA19 GLU 47 HB3 0.01 0.03 0.16 -0.04 1.99 2.14 1jnjA19 GLU 47 HG2 0.01 0.01 0.13 -0.04 2.34 2.45 1jnjA19 GLU 47 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1jnjA19 LYS 48 H 0.02 0.41 -0.74 -0.55 8.42 7.55 1jnjA19 LYS 48 HA 0.04 0.16 0.53 -0.75 4.32 4.29 1jnjA19 LYS 48 HB2 0.02 -0.07 0.02 -0.04 1.87 1.80 1jnjA19 LYS 48 HB3 0.03 0.00 0.13 -0.04 1.79 1.91 1jnjA19 LYS 48 HG2 0.02 0.10 0.05 -0.04 1.46 1.59 1jnjA19 LYS 48 HG3 0.02 -0.07 -0.47 -0.04 1.46 0.89 1jnjA19 LYS 48 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.57 1jnjA19 LYS 48 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1jnjA19 LYS 48 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 1jnjA19 LYS 48 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1jnjA19 VAL 49 H 0.06 0.18 -0.00 -0.55 8.24 7.93 1jnjA19 VAL 49 HA 0.10 0.23 0.88 -0.75 4.13 4.59 1jnjA19 VAL 49 HB 0.08 -0.03 0.10 -0.04 2.12 2.23 1jnjA19 VAL 49 HG13 0.08 0.04 -0.12 -0.04 0.97 0.93 1jnjA19 VAL 49 HG23 0.02 -0.02 0.06 -0.04 0.95 0.97 1jnjA19 GLU 50 H 0.23 0.65 0.38 -0.55 8.60 9.32 1jnjA19 GLU 50 HA 0.14 0.15 0.87 -0.75 4.29 4.70 1jnjA19 GLU 50 HB2 0.19 -0.01 0.05 -0.04 2.09 2.28 1jnjA19 GLU 50 HB3 0.47 -0.00 0.07 -0.04 1.99 2.48 1jnjA19 GLU 50 HG2 0.15 -0.01 0.02 -0.04 2.34 2.46 1jnjA19 GLU 50 HG3 0.22 0.03 0.01 -0.04 2.34 2.56 1jnjA19 HIS 51 H -0.17 0.22 0.23 -0.55 8.41 8.15 1jnjA19 HIS 51 HA -0.59 0.15 1.00 -0.75 4.63 4.44 1jnjA19 HIS 51 HB2 -0.21 0.16 0.08 -0.04 3.26 3.25 1jnjA19 HIS 51 HB3 -0.06 -0.00 -0.16 -0.04 3.20 2.94 1jnjA19 HIS 51 HD2 0.02 0.04 -0.02 -0.04 6.97 6.96 1jnjA19 HIS 51 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.59 1jnjA19 SER 52 H -0.22 0.60 0.26 -0.55 8.46 8.55 1jnjA19 SER 52 HA 0.02 0.09 0.57 -0.75 4.49 4.41 1jnjA19 SER 52 HB2 0.14 -0.01 0.11 -0.04 3.95 4.15 1jnjA19 SER 52 HB3 0.01 -0.10 0.27 -0.04 3.93 4.06 1jnjA19 ASP 53 H -0.19 0.47 -0.09 -0.55 8.40 8.03 1jnjA19 ASP 53 HA 0.07 0.04 0.29 -0.75 4.63 4.27 1jnjA19 ASP 53 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.58 1jnjA19 ASP 53 HB3 -0.02 0.13 -0.05 -0.04 2.70 2.72 1jnjA19 LEU 54 H -0.00 0.19 0.20 -0.55 8.37 8.21 1jnjA19 LEU 54 HA -0.09 0.21 0.79 -0.75 4.35 4.51 1jnjA19 LEU 54 HB2 -0.02 0.02 0.02 -0.04 1.64 1.61 1jnjA19 LEU 54 HB3 -0.07 -0.04 0.17 -0.04 1.64 1.65 1jnjA19 LEU 54 HG -0.12 -0.02 -0.00 -0.04 1.64 1.45 1jnjA19 LEU 54 HD13 -0.92 0.00 -0.17 -0.04 0.93 -0.20 1jnjA19 LEU 54 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 1jnjA19 SER 55 H -0.25 0.61 0.19 -0.55 8.46 8.47 1jnjA19 SER 55 HA -0.24 0.09 0.89 -0.75 4.49 4.47 1jnjA19 SER 55 HB2 -0.12 0.09 -0.02 -0.04 3.95 3.85 1jnjA19 SER 55 HB3 -0.26 0.03 0.13 -0.04 3.93 3.79 1jnjA19 PHE 56 H -0.08 0.24 0.01 -0.55 8.34 7.96 1jnjA19 PHE 56 HA -0.67 0.03 0.58 -0.75 4.62 3.79 1jnjA19 PHE 56 HB2 -0.38 0.43 0.20 -0.04 3.15 3.35 1jnjA19 PHE 56 HB3 -1.32 -0.05 0.09 -0.04 3.06 1.74 1jnjA19 PHE 56 HD2 -0.21 0.19 0.02 -0.04 7.28 7.24 1jnjA19 PHE 56 HE2 -0.12 0.06 -0.02 -0.04 7.38 7.26 1jnjA19 PHE 56 HZ -0.08 0.01 -0.01 -0.04 7.32 7.20 1jnjA19 SER 57 H -0.53 0.03 -0.59 -0.55 8.46 6.84 1jnjA19 SER 57 HA -0.24 0.02 0.20 -0.75 4.49 3.71 1jnjA19 SER 57 HB2 0.13 0.02 -0.11 -0.04 3.95 3.95 1jnjA19 SER 57 HB3 0.04 0.09 -0.11 -0.04 3.93 3.90 1jnjA19 LYS 58 H -0.75 0.01 -0.14 -0.55 8.42 6.98 1jnjA19 LYS 58 HA -1.81 0.05 0.16 -0.75 4.32 1.97 1jnjA19 LYS 58 HB2 -0.50 -0.08 0.04 -0.04 1.87 1.30 1jnjA19 LYS 58 HB3 -0.31 0.05 0.07 -0.04 1.79 1.56 1jnjA19 LYS 58 HG2 -0.24 0.04 0.10 -0.04 1.46 1.32 1jnjA19 LYS 58 HG3 -0.35 -0.00 0.04 -0.04 1.46 1.11 1jnjA19 LYS 58 HD2 -0.17 -0.03 0.02 -0.04 1.69 1.47 1jnjA19 LYS 58 HD3 -0.15 -0.00 0.02 -0.04 1.68 1.51 1jnjA19 LYS 58 HE2 -0.09 0.01 0.02 -0.04 2.99 2.89 1jnjA19 LYS 58 HE3 -0.05 0.00 0.01 -0.04 2.99 2.92 1jnjA19 ASP 59 H -0.32 0.43 -0.56 -0.55 8.40 7.40 1jnjA19 ASP 59 HA -0.09 0.11 0.65 -0.75 4.63 4.54 1jnjA19 ASP 59 HB2 -0.00 0.19 -0.03 -0.04 2.71 2.83 1jnjA19 ASP 59 HB3 0.09 0.10 -0.02 -0.04 2.70 2.83 1jnjA19 TRP 60 H 0.31 0.06 0.16 -0.55 7.97 7.96 1jnjA19 TRP 60 HA 0.03 0.09 0.68 -0.75 4.62 4.67 1jnjA19 TRP 60 HB2 0.01 -0.04 0.09 -0.04 3.23 3.25 1jnjA19 TRP 60 HB3 -0.07 0.06 0.07 -0.04 3.23 3.25 1jnjA19 TRP 60 HD1 0.02 -0.04 0.11 -0.04 7.22 7.27 1jnjA19 TRP 60 HE1 0.01 -0.01 0.03 -0.04 10.20 10.18 1jnjA19 TRP 60 HE3 -0.06 0.05 0.04 -0.04 7.59 7.58 1jnjA19 TRP 60 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.39 1jnjA19 TRP 60 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 1jnjA19 TRP 60 HH2 0.00 -0.03 0.01 -0.04 7.19 7.13 1jnjA19 SER 61 H 0.27 -0.12 -0.06 -0.55 8.46 8.00 1jnjA19 SER 61 HA 0.26 0.21 0.32 -0.75 4.49 4.52 1jnjA19 SER 61 HB2 0.19 -0.02 0.08 -0.04 3.95 4.16 1jnjA19 SER 61 HB3 0.20 -0.00 -0.04 -0.04 3.93 4.05 1jnjA19 PHE 62 H 0.11 0.17 0.08 -0.55 8.34 8.15 1jnjA19 PHE 62 HA -0.02 -0.07 0.61 -0.75 4.62 4.38 1jnjA19 PHE 62 HB2 -0.00 0.07 -0.27 -0.04 3.15 2.91 1jnjA19 PHE 62 HB3 -0.35 0.01 -0.24 -0.04 3.06 2.44 1jnjA19 PHE 62 HD2 0.02 0.21 -0.11 -0.04 7.28 7.35 1jnjA19 PHE 62 HE2 -0.31 0.02 -0.02 -0.04 7.38 7.03 1jnjA19 PHE 62 HZ -0.24 -0.02 -0.01 -0.04 7.32 7.01 1jnjA19 TYR 63 H -0.40 0.21 0.02 -0.55 8.29 7.56 1jnjA19 TYR 63 HA -0.16 0.12 0.40 -0.75 4.56 4.17 1jnjA19 TYR 63 HB2 0.17 0.22 0.37 -0.04 3.06 3.78 1jnjA19 TYR 63 HB3 -0.10 -0.12 0.18 -0.04 2.98 2.90 1jnjA19 TYR 63 HD2 0.09 -0.09 -0.25 -0.04 7.15 6.86 1jnjA19 TYR 63 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.67 1jnjA19 LEU 64 H 0.41 0.57 0.31 -0.55 8.37 9.12 1jnjA19 LEU 64 HA 0.09 0.03 0.50 -0.75 4.35 4.22 1jnjA19 LEU 64 HB2 -0.23 0.14 0.08 -0.04 1.64 1.58 1jnjA19 LEU 64 HB3 -0.10 0.03 0.06 -0.04 1.64 1.60 1jnjA19 LEU 64 HG -1.76 -0.01 -0.26 -0.04 1.64 -0.42 1jnjA19 LEU 64 HD13 -0.20 0.01 -0.10 -0.04 0.93 0.60 1jnjA19 LEU 64 HD23 0.25 -0.00 -0.19 -0.04 0.89 0.91 1jnjA19 LEU 65 H -0.02 0.21 0.19 -0.55 8.37 8.20 1jnjA19 LEU 65 HA 0.34 0.13 0.83 -0.75 4.35 4.90 1jnjA19 LEU 65 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 1jnjA19 LEU 65 HB3 -0.04 -0.07 0.12 -0.04 1.64 1.61 1jnjA19 LEU 65 HG 0.02 0.03 0.03 -0.04 1.64 1.68 1jnjA19 LEU 65 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 1jnjA19 LEU 65 HD23 0.09 -0.02 -0.19 -0.04 0.89 0.74 1jnjA19 TYR 66 H 0.32 0.25 -0.07 -0.55 8.29 8.23 1jnjA19 TYR 66 HA -0.27 0.18 0.99 -0.75 4.56 4.71 1jnjA19 TYR 66 HB2 -0.04 0.02 0.17 -0.04 3.06 3.17 1jnjA19 TYR 66 HB3 -0.05 0.04 0.03 -0.04 2.98 2.96 1jnjA19 TYR 66 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 1jnjA19 TYR 66 HE2 0.07 -0.00 -0.03 -0.04 6.85 6.85 1jnjA19 TYR 67 H -0.71 0.36 0.27 -0.55 8.29 7.66 1jnjA19 TYR 67 HA 0.02 0.19 1.05 -0.75 4.56 5.06 1jnjA19 TYR 67 HB2 0.26 0.04 0.05 -0.04 3.06 3.37 1jnjA19 TYR 67 HB3 0.00 -0.04 0.06 -0.04 2.98 2.96 1jnjA19 TYR 67 HD2 0.05 -0.02 -0.09 -0.04 7.15 7.05 1jnjA19 TYR 67 HE2 -0.02 -0.04 -0.19 -0.04 6.85 6.55 1jnjA19 THR 68 H 0.10 0.46 0.38 -0.55 8.28 8.67 1jnjA19 THR 68 HA 0.11 0.21 0.89 -0.75 4.39 4.85 1jnjA19 THR 68 HB 0.02 0.07 -0.06 -0.04 4.32 4.32 1jnjA19 THR 68 HG23 -0.12 -0.04 -0.03 -0.04 1.22 0.99 1jnjA19 GLU 69 H -0.30 0.23 0.12 -0.55 8.60 8.11 1jnjA19 GLU 69 HA -1.34 0.19 0.60 -0.75 4.29 2.99 1jnjA19 GLU 69 HB2 -0.46 0.07 0.15 -0.04 2.09 1.80 1jnjA19 GLU 69 HB3 -0.99 0.02 0.12 -0.04 1.99 1.10 1jnjA19 GLU 69 HG2 -0.18 0.00 0.14 -0.04 2.34 2.26 1jnjA19 GLU 69 HG3 -0.17 -0.04 0.14 -0.04 2.34 2.22 1jnjA19 PHE 70 H -0.27 0.24 0.03 -0.55 8.34 7.79 1jnjA19 PHE 70 HA -0.19 0.04 0.20 -0.75 4.62 3.92 1jnjA19 PHE 70 HB2 -1.00 -0.01 -0.06 -0.04 3.15 2.04 1jnjA19 PHE 70 HB3 -0.32 0.02 -0.02 -0.04 3.06 2.70 1jnjA19 PHE 70 HD2 -0.97 -0.07 -0.09 -0.04 7.28 6.12 1jnjA19 PHE 70 HE2 -1.43 -0.03 -0.16 -0.04 7.38 5.71 1jnjA19 PHE 70 HZ -1.76 0.09 -0.09 -0.04 7.32 5.52 1jnjA19 THR 71 H -0.03 0.16 0.07 -0.55 8.28 7.93 1jnjA19 THR 71 HA -0.19 0.21 0.63 -0.75 4.39 4.28 1jnjA19 THR 71 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 1jnjA19 THR 71 HG23 -0.05 -0.02 -0.19 -0.04 1.22 0.92 1jnjA19 PRO 72 HA -0.08 0.03 0.36 -0.51 4.44 4.24 1jnjA19 PRO 72 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.27 1jnjA19 PRO 72 HB3 -0.14 0.05 -0.00 -0.04 2.02 1.89 1jnjA19 PRO 72 HG2 -0.13 0.12 0.10 -0.04 2.03 2.07 1jnjA19 PRO 72 HG3 -0.23 0.04 0.03 -0.04 2.03 1.82 1jnjA19 PRO 72 HD2 -0.28 0.24 0.13 -0.04 3.68 3.73 1jnjA19 PRO 72 HD3 -0.83 0.12 -0.16 -0.04 3.65 2.74 1jnjA19 THR 73 H 0.06 0.26 0.30 -0.55 8.28 8.35 1jnjA19 THR 73 HA 0.00 0.01 0.69 -0.75 4.39 4.34 1jnjA19 THR 73 HB 0.02 0.03 0.04 -0.04 4.32 4.38 1jnjA19 THR 73 HG23 0.02 0.06 0.02 -0.04 1.22 1.28 1jnjA19 GLU 74 H 0.01 0.15 0.15 -0.55 8.60 8.36 1jnjA19 GLU 74 HA 0.01 0.07 0.37 -0.75 4.29 3.98 1jnjA19 GLU 74 HB2 0.01 0.02 -0.04 -0.04 2.09 2.04 1jnjA19 GLU 74 HB3 0.02 -0.00 -0.06 -0.04 1.99 1.91 1jnjA19 GLU 74 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1jnjA19 GLU 74 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1jnjA19 LYS 75 H 0.03 0.16 0.23 -0.55 8.42 8.28 1jnjA19 LYS 75 HA 0.02 0.20 0.63 -0.75 4.32 4.41 1jnjA19 LYS 75 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 1jnjA19 LYS 75 HB3 0.01 0.00 0.00 -0.04 1.79 1.77 1jnjA19 LYS 75 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 1jnjA19 LYS 75 HG3 0.04 0.00 -0.10 -0.04 1.46 1.36 1jnjA19 LYS 75 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1jnjA19 LYS 75 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 1jnjA19 LYS 75 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.88 1jnjA19 LYS 75 HE3 0.03 0.03 0.06 -0.04 2.99 3.08 1jnjA19 ASP 76 H 0.08 0.33 -0.41 -0.55 8.40 7.85 1jnjA19 ASP 76 HA 0.16 -0.06 0.34 -0.75 4.63 4.30 1jnjA19 ASP 76 HB2 0.14 -0.04 -0.00 -0.04 2.71 2.77 1jnjA19 ASP 76 HB3 0.41 -0.03 -0.01 -0.04 2.70 3.03 1jnjA19 GLU 77 H 0.15 0.07 0.16 -0.55 8.60 8.43 1jnjA19 GLU 77 HA 0.20 0.19 0.59 -0.75 4.29 4.51 1jnjA19 GLU 77 HB2 0.09 0.05 0.10 -0.04 2.09 2.28 1jnjA19 GLU 77 HB3 0.07 0.10 0.07 -0.04 1.99 2.19 1jnjA19 GLU 77 HG2 0.07 -0.03 0.15 -0.04 2.34 2.48 1jnjA19 GLU 77 HG3 0.06 -0.08 -0.01 -0.04 2.34 2.27 1jnjA19 TYR 78 H 0.68 0.28 -0.13 -0.55 8.29 8.57 1jnjA19 TYR 78 HA 0.15 -0.05 0.35 -0.75 4.56 4.26 1jnjA19 TYR 78 HB2 0.59 0.05 0.03 -0.04 3.06 3.69 1jnjA19 TYR 78 HB3 0.17 0.05 -0.08 -0.04 2.98 3.08 1jnjA19 TYR 78 HD2 0.10 0.01 -0.19 -0.04 7.15 7.04 1jnjA19 TYR 78 HE2 0.07 -0.01 -0.08 -0.04 6.85 6.78 1jnjA19 ALA 79 H 0.06 0.22 0.20 -0.55 8.40 8.33 1jnjA19 ALA 79 HA 0.17 0.08 0.74 -0.75 4.34 4.58 1jnjA19 ALA 79 HB3 0.06 0.05 -0.21 -0.04 1.41 1.26 1jnjA19 CYS 80 H 0.04 0.68 0.17 -0.55 8.50 8.84 1jnjA19 CYS 80 HA -0.05 0.08 0.87 -0.75 4.58 4.73 1jnjA19 CYS 80 HB2 -0.01 0.01 0.04 -0.04 2.97 2.97 1jnjA19 CYS 80 HB3 -0.08 0.14 -0.10 -0.04 2.97 2.88 1jnjA19 ARG 81 H -0.07 0.59 0.18 -0.55 8.46 8.60 1jnjA19 ARG 81 HA -0.04 0.05 0.51 -0.75 4.34 4.10 1jnjA19 ARG 81 HB2 -0.05 0.01 0.03 -0.04 1.90 1.86 1jnjA19 ARG 81 HB3 -0.08 -0.21 0.09 -0.04 1.80 1.56 1jnjA19 ARG 81 HG2 -0.07 0.09 -0.37 -0.04 1.67 1.28 1jnjA19 ARG 81 HG3 -0.05 0.01 -0.17 -0.04 1.67 1.43 1jnjA19 ARG 81 HD2 -0.05 -0.17 -0.15 -0.04 3.22 2.80 1jnjA19 ARG 81 HD3 -0.05 0.05 -0.13 -0.04 3.22 3.05 1jnjA19 VAL 82 H -0.05 0.39 0.06 -0.55 8.24 8.09 1jnjA19 VAL 82 HA -0.11 0.13 0.72 -0.75 4.13 4.12 1jnjA19 VAL 82 HB -0.04 0.06 0.31 -0.04 2.12 2.41 1jnjA19 VAL 82 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.84 1jnjA19 VAL 82 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.76 1jnjA19 ASN 83 H -0.09 0.48 0.02 -0.55 8.53 8.39 1jnjA19 ASN 83 HA -0.04 0.17 0.75 -0.75 4.76 4.88 1jnjA19 ASN 83 HB2 -0.05 -0.09 -0.22 -0.04 2.88 2.49 1jnjA19 ASN 83 HB3 -0.06 -0.06 0.11 -0.04 2.79 2.74 1jnjA19 ASN 83 HD21 -0.05 -0.11 -0.10 -0.04 7.03 6.73 1jnjA19 ASN 83 HD22 -0.05 0.09 -0.16 -0.04 7.74 7.58 1jnjA19 HIS 84 H 0.00 0.15 0.09 -0.55 8.41 8.10 1jnjA19 HIS 84 HA -0.17 0.11 0.77 -0.75 4.63 4.59 1jnjA19 HIS 84 HB2 -0.35 0.02 0.05 -0.04 3.26 2.95 1jnjA19 HIS 84 HB3 -0.11 -0.03 0.06 -0.04 3.20 3.08 1jnjA19 HIS 84 HD2 -0.11 0.01 -0.34 -0.04 6.97 6.49 1jnjA19 HIS 84 HE1 -0.02 0.12 -0.04 -0.04 7.75 7.77 1jnjA19 VAL 85 H -0.85 0.52 0.21 -0.55 8.24 7.57 1jnjA19 VAL 85 HA -0.18 0.09 0.28 -0.75 4.13 3.57 1jnjA19 VAL 85 HB -0.27 0.08 0.16 -0.04 2.12 2.05 1jnjA19 VAL 85 HG13 -0.45 -0.01 -0.01 -0.04 0.97 0.46 1jnjA19 VAL 85 HG23 -0.11 -0.01 -0.01 -0.04 0.95 0.78 1jnjA19 THR 86 H -0.11 0.02 -0.36 -0.55 8.28 7.27 1jnjA19 THR 86 HA 0.01 0.07 0.36 -0.75 4.39 4.08 1jnjA19 THR 86 HB 0.19 -0.03 0.05 -0.04 4.32 4.49 1jnjA19 THR 86 HG23 0.19 0.00 -0.18 -0.04 1.22 1.20 1jnjA19 LEU 87 H 0.03 0.28 -0.34 -0.55 8.37 7.79 1jnjA19 LEU 87 HA 0.01 -0.02 0.65 -0.75 4.35 4.23 1jnjA19 LEU 87 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 1jnjA19 LEU 87 HB3 -0.01 0.12 0.02 -0.04 1.64 1.73 1jnjA19 LEU 87 HG 0.00 -0.01 0.12 -0.04 1.64 1.71 1jnjA19 LEU 87 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.88 1jnjA19 LEU 87 HD23 -0.01 -0.03 0.10 -0.04 0.89 0.91 1jnjA19 SER 88 H -0.00 0.09 0.21 -0.55 8.46 8.21 1jnjA19 SER 88 HA -0.02 0.14 0.51 -0.75 4.49 4.37 1jnjA19 SER 88 HB2 -0.01 0.03 0.13 -0.04 3.95 4.07 1jnjA19 SER 88 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.93 1jnjA19 GLN 89 H -0.01 0.07 -0.11 -0.55 8.47 7.87 1jnjA19 GLN 89 HA -0.02 0.22 0.79 -0.75 4.36 4.60 1jnjA19 GLN 89 HB2 -0.01 0.05 -0.06 -0.04 2.15 2.08 1jnjA19 GLN 89 HB3 -0.01 -0.09 -0.03 -0.04 2.02 1.85 1jnjA19 GLN 89 HG2 -0.01 -0.07 -0.32 -0.04 2.40 1.96 1jnjA19 GLN 89 HG3 -0.01 0.14 -0.39 -0.04 2.39 2.09 1jnjA19 GLN 89 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.79 1jnjA19 GLN 89 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 1jnjA19 PRO 90 HA -0.03 0.21 0.57 -0.51 4.44 4.68 1jnjA19 PRO 90 HB2 -0.03 -0.04 -0.04 -0.04 2.28 2.13 1jnjA19 PRO 90 HB3 -0.03 0.03 -0.00 -0.04 2.02 1.98 1jnjA19 PRO 90 HG2 -0.02 -0.00 0.13 -0.04 2.03 2.10 1jnjA19 PRO 90 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 1jnjA19 PRO 90 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 1jnjA19 PRO 90 HD3 -0.02 0.20 0.10 -0.04 3.65 3.89 1jnjA19 LYS 91 H -0.02 0.54 0.35 -0.55 8.42 8.74 1jnjA19 LYS 91 HA -0.01 0.06 0.64 -0.75 4.32 4.25 1jnjA19 LYS 91 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 1jnjA19 LYS 91 HB3 -0.01 0.01 0.08 -0.04 1.79 1.84 1jnjA19 LYS 91 HG2 -0.02 0.18 0.31 -0.04 1.46 1.89 1jnjA19 LYS 91 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 1jnjA19 LYS 91 HD2 0.00 -0.02 0.04 -0.04 1.69 1.66 1jnjA19 LYS 91 HD3 -0.00 -0.00 0.09 -0.04 1.68 1.72 1jnjA19 LYS 91 HE2 0.00 -0.00 0.06 -0.04 2.99 3.01 1jnjA19 LYS 91 HE3 -0.01 0.00 0.09 -0.04 2.99 3.02 1jnjA19 ILE 92 H -0.01 0.18 0.14 -0.55 8.25 8.02 1jnjA19 ILE 92 HA -0.01 0.18 0.65 -0.75 4.18 4.24 1jnjA19 ILE 92 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 1jnjA19 ILE 92 HG12 -0.01 0.08 0.06 -0.04 1.49 1.58 1jnjA19 ILE 92 HG13 -0.01 -0.01 -0.04 -0.04 1.21 1.10 1jnjA19 ILE 92 HG23 -0.00 -0.01 -0.31 -0.04 0.93 0.57 1jnjA19 ILE 92 HD13 -0.02 -0.03 -0.27 -0.04 0.88 0.51 1jnjA19 VAL 93 H 0.01 0.64 0.27 -0.55 8.24 8.60 1jnjA19 VAL 93 HA 0.04 0.06 0.64 -0.75 4.13 4.11 1jnjA19 VAL 93 HB 0.03 0.00 0.15 -0.04 2.12 2.27 1jnjA19 VAL 93 HG13 0.06 0.00 -0.10 -0.04 0.97 0.90 1jnjA19 VAL 93 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 1jnjA19 LYS 94 H 0.06 0.16 0.19 -0.55 8.42 8.27 1jnjA19 LYS 94 HA 0.15 0.08 0.67 -0.75 4.32 4.47 1jnjA19 LYS 94 HB2 0.06 -0.06 0.09 -0.04 1.87 1.92 1jnjA19 LYS 94 HB3 0.10 0.09 -0.04 -0.04 1.79 1.90 1jnjA19 LYS 94 HG2 0.08 0.10 -0.08 -0.04 1.46 1.52 1jnjA19 LYS 94 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 1jnjA19 LYS 94 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1jnjA19 LYS 94 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 1jnjA19 LYS 94 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1jnjA19 LYS 94 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1jnjA19 TRP 95 H 0.38 0.63 0.29 -0.55 7.97 8.73 1jnjA19 TRP 95 HA 0.09 0.04 0.45 -0.75 4.62 4.45 1jnjA19 TRP 95 HB2 0.14 -0.06 -0.09 -0.04 3.23 3.18 1jnjA19 TRP 95 HB3 0.21 0.07 0.06 -0.04 3.23 3.52 1jnjA19 TRP 95 HD1 0.13 0.12 -0.17 -0.04 7.22 7.27 1jnjA19 TRP 95 HE1 0.22 -0.00 -0.13 -0.04 10.20 10.25 1jnjA19 TRP 95 HE3 0.25 -0.05 -0.03 -0.04 7.59 7.72 1jnjA19 TRP 95 HZ2 0.09 0.08 -0.03 -0.04 7.44 7.53 1jnjA19 TRP 95 HZ3 -0.41 -0.05 -0.07 -0.04 7.13 6.56 1jnjA19 TRP 95 HH2 -0.51 -0.03 -0.05 -0.04 7.19 6.56 1jnjA19 ASP 96 H 0.05 0.23 0.22 -0.55 8.40 8.35 1jnjA19 ASP 96 HA -0.34 0.13 0.80 -0.75 4.63 4.46 1jnjA19 ASP 96 HB2 -0.05 0.08 0.09 -0.04 2.71 2.79 1jnjA19 ASP 96 HB3 -0.03 0.04 0.12 -0.04 2.70 2.79 1jnjA19 ARG 97 H -0.44 0.16 0.11 -0.55 8.46 7.73 1jnjA19 ARG 97 HA -0.47 0.08 0.26 -0.75 4.34 3.46 1jnjA19 ARG 97 HB2 -0.19 -0.04 0.02 -0.04 1.90 1.65 1jnjA19 ARG 97 HB3 -0.12 0.03 -0.01 -0.04 1.80 1.66 1jnjA19 ARG 97 HG2 -0.74 0.02 -0.01 -0.04 1.67 0.90 1jnjA19 ARG 97 HG3 -0.56 -0.00 0.06 -0.04 1.67 1.12 1jnjA19 ARG 97 HD2 -0.24 0.03 -0.02 -0.04 3.22 2.95 1jnjA19 ARG 97 HD3 -0.18 -0.01 0.00 -0.04 3.22 3.00 1jnjA19 ASP 98 H -0.08 -0.04 -0.36 -0.55 8.40 7.37 1jnjA19 ASP 98 HA 0.02 -0.03 0.29 -0.75 4.63 4.16 1jnjA19 ASP 98 HB2 0.12 0.02 -0.02 -0.04 2.71 2.79 1jnjA19 ASP 98 HB3 0.17 0.18 0.09 -0.04 2.70 3.10 1jnjA19 MET 99 H -0.01 0.15 -0.08 -0.55 8.47 7.99 1jnjA19 MET 99 HA 0.02 0.24 0.51 -0.75 4.52 4.54 1jnjA19 MET 99 HB2 -0.02 -0.06 -0.04 -0.04 2.15 1.98 1jnjA19 MET 99 HB3 0.00 0.03 0.02 -0.04 2.03 2.04 1jnjA19 MET 99 HG2 0.02 0.03 -0.71 -0.04 2.63 1.93 1jnjA19 MET 99 HG3 0.01 -0.03 -0.10 -0.04 2.56 2.39 1jnjA19 MET 99 HE3 0.12 0.03 0.02 -0.04 2.10 2.22