============================================================================= 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 3.117 1.344 8.555 -99.200 -91.000 HIS 14 0.900 7.395 11.986 10.305 -99.200 -91.000 PHE 23 1.000 8.686 8.881 3.453 -99.200 -91.000 TYR 27 0.840 4.030 -4.841 5.998 -99.200 -91.000 PHE 31 1.000 1.217 -10.090 -0.969 -99.200 -91.000 HIS 32 0.900 0.589 -18.251 -0.972 -99.200 -91.000 HIS 52 0.900 9.655 0.537 -5.675 -99.200 -91.000 PHE 57 1.000 11.053 -15.827 0.661 -99.200 -91.000 TRP 61 1.040 5.641 -21.532 2.801 -99.200 -91.000 TRP6 61 1.020 4.421 -21.616 0.737 -99.200 -91.000 PHE 63 1.000 6.663 -13.957 -2.371 -99.200 -91.000 TYR 64 0.840 6.509 -9.522 4.856 -99.200 -91.000 TYR 67 0.840 3.472 -2.758 -2.503 -99.200 -91.000 TYR 68 0.840 9.299 2.385 2.122 -99.200 -91.000 PHE 71 1.000 0.886 11.406 3.931 -99.200 -91.000 TYR 79 0.840 -1.234 11.873 -0.862 -99.200 -91.000 HIS 85 0.900 -2.210 -12.194 -4.360 -99.200 -91.000 TRP 96 1.040 -2.817 7.177 5.768 -99.200 -91.000 TRP6 96 1.020 -2.681 9.545 5.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jnjA13 MET 0 HA 0.06 -0.03 0.18 -0.75 4.52 3.98 1jnjA13 MET 0 HB2 0.07 -0.08 0.10 -0.04 2.15 2.19 1jnjA13 MET 0 HB3 0.04 0.00 -0.02 -0.04 2.03 2.02 1jnjA13 MET 0 HG2 0.05 -0.00 0.03 -0.04 2.63 2.66 1jnjA13 MET 0 HG3 0.08 -0.00 0.03 -0.04 2.56 2.63 1jnjA13 MET 0 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 1jnjA13 ILE 1 H 0.10 0.16 0.05 -0.55 8.25 8.02 1jnjA13 ILE 1 HA 0.06 0.10 0.81 -0.75 4.18 4.39 1jnjA13 ILE 1 HB 0.03 -0.01 0.06 -0.04 1.89 1.92 1jnjA13 ILE 1 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.39 1jnjA13 ILE 1 HG13 0.06 0.02 -0.27 -0.04 1.21 0.97 1jnjA13 ILE 1 HG23 0.02 -0.01 0.08 -0.04 0.93 0.97 1jnjA13 ILE 1 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 1jnjA13 GLN 2 H 0.05 0.16 0.08 -0.55 8.47 8.21 1jnjA13 GLN 2 HA -0.25 0.14 0.66 -0.75 4.36 4.16 1jnjA13 GLN 2 HB2 0.04 -0.05 0.14 -0.04 2.15 2.23 1jnjA13 GLN 2 HB3 0.06 0.06 0.05 -0.04 2.02 2.15 1jnjA13 GLN 2 HG2 0.05 -0.07 0.01 -0.04 2.40 2.34 1jnjA13 GLN 2 HG3 0.03 0.07 0.07 -0.04 2.39 2.52 1jnjA13 GLN 2 HE21 0.04 -0.08 0.03 -0.04 6.97 6.91 1jnjA13 GLN 2 HE22 0.05 0.40 0.01 -0.04 7.69 8.10 1jnjA13 ARG 3 H -0.55 0.21 0.22 -0.55 8.46 7.79 1jnjA13 ARG 3 HA 0.01 0.06 0.65 -0.75 4.34 4.31 1jnjA13 ARG 3 HB2 0.17 -0.04 0.12 -0.04 1.90 2.12 1jnjA13 ARG 3 HB3 0.10 0.20 0.14 -0.04 1.80 2.20 1jnjA13 ARG 3 HG2 0.08 -0.04 0.02 -0.04 1.67 1.69 1jnjA13 ARG 3 HG3 0.20 0.00 -0.12 -0.04 1.67 1.72 1jnjA13 ARG 3 HD2 0.31 -0.00 -0.03 -0.04 3.22 3.45 1jnjA13 ARG 3 HD3 0.15 0.08 0.04 -0.04 3.22 3.45 1jnjA13 THR 4 H 0.02 0.09 0.12 -0.55 8.28 7.96 1jnjA13 THR 4 HA -0.07 0.11 0.32 -0.75 4.39 3.99 1jnjA13 THR 4 HB -0.00 0.01 0.05 -0.04 4.32 4.33 1jnjA13 THR 4 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.09 1jnjA13 PRO 5 HA 0.19 0.17 0.55 -0.51 4.44 4.84 1jnjA13 PRO 5 HB2 -0.08 0.01 0.02 -0.04 2.28 2.19 1jnjA13 PRO 5 HB3 -0.39 0.01 0.05 -0.04 2.02 1.65 1jnjA13 PRO 5 HG2 -0.06 0.04 0.16 -0.04 2.03 2.13 1jnjA13 PRO 5 HG3 -0.12 -0.06 0.08 -0.04 2.03 1.89 1jnjA13 PRO 5 HD2 -0.07 0.08 0.17 -0.04 3.68 3.83 1jnjA13 PRO 5 HD3 -0.26 0.14 0.16 -0.04 3.65 3.65 1jnjA13 LYS 6 H 0.09 0.64 0.38 -0.55 8.42 8.98 1jnjA13 LYS 6 HA 0.00 0.02 0.63 -0.75 4.32 4.23 1jnjA13 LYS 6 HB2 0.01 0.01 0.07 -0.04 1.87 1.93 1jnjA13 LYS 6 HB3 -0.03 -0.08 -0.01 -0.04 1.79 1.63 1jnjA13 LYS 6 HG2 -0.03 0.15 -0.26 -0.04 1.46 1.28 1jnjA13 LYS 6 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1jnjA13 LYS 6 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 1jnjA13 LYS 6 HD3 -0.07 -0.07 -0.13 -0.04 1.68 1.37 1jnjA13 LYS 6 HE2 -0.02 0.07 -0.09 -0.04 2.99 2.90 1jnjA13 LYS 6 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1jnjA13 ILE 7 H -0.00 0.17 0.20 -0.55 8.25 8.07 1jnjA13 ILE 7 HA -0.01 0.13 0.67 -0.75 4.18 4.21 1jnjA13 ILE 7 HB 0.02 -0.00 -0.00 -0.04 1.89 1.87 1jnjA13 ILE 7 HG12 0.01 0.02 0.06 -0.04 1.49 1.54 1jnjA13 ILE 7 HG13 0.01 -0.05 0.16 -0.04 1.21 1.29 1jnjA13 ILE 7 HG23 -0.00 0.04 0.00 -0.04 0.93 0.93 1jnjA13 ILE 7 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.73 1jnjA13 GLN 8 H 0.01 0.80 0.16 -0.55 8.47 8.90 1jnjA13 GLN 8 HA 0.10 0.06 0.35 -0.75 4.36 4.12 1jnjA13 GLN 8 HB2 0.25 -0.04 0.10 -0.04 2.15 2.42 1jnjA13 GLN 8 HB3 0.05 0.06 0.11 -0.04 2.02 2.19 1jnjA13 GLN 8 HG2 0.04 0.02 0.10 -0.04 2.40 2.51 1jnjA13 GLN 8 HG3 0.11 -0.05 -0.04 -0.04 2.39 2.38 1jnjA13 GLN 8 HE21 -1.27 -0.10 -0.56 -0.04 6.97 4.99 1jnjA13 GLN 8 HE22 -0.51 0.09 -0.12 -0.04 7.69 7.10 1jnjA13 VAL 9 H 0.13 0.19 -0.02 -0.55 8.24 8.00 1jnjA13 VAL 9 HA 0.06 0.17 0.94 -0.75 4.13 4.54 1jnjA13 VAL 9 HB 0.16 0.04 0.17 -0.04 2.12 2.44 1jnjA13 VAL 9 HG13 0.20 -0.02 -0.17 -0.04 0.97 0.94 1jnjA13 VAL 9 HG23 0.06 0.00 -0.09 -0.04 0.95 0.89 1jnjA13 TYR 10 H -0.12 0.50 0.38 -0.55 8.29 8.50 1jnjA13 TYR 10 HA 0.25 0.29 0.91 -0.75 4.56 5.26 1jnjA13 TYR 10 HB2 0.10 -0.00 0.21 -0.04 3.06 3.32 1jnjA13 TYR 10 HB3 0.11 0.00 -0.04 -0.04 2.98 3.01 1jnjA13 TYR 10 HD2 0.07 0.13 -0.17 -0.04 7.15 7.13 1jnjA13 TYR 10 HE2 0.09 -0.02 -0.02 -0.04 6.85 6.85 1jnjA13 SER 11 H 0.44 0.20 0.11 -0.55 8.46 8.66 1jnjA13 SER 11 HA -0.07 0.11 1.01 -0.75 4.49 4.79 1jnjA13 SER 11 HB2 0.29 0.14 0.22 -0.04 3.95 4.56 1jnjA13 SER 11 HB3 0.07 -0.05 0.07 -0.04 3.93 3.99 1jnjA13 ARG 12 H 0.10 0.46 0.35 -0.55 8.46 8.82 1jnjA13 ARG 12 HA 0.04 0.14 0.83 -0.75 4.34 4.60 1jnjA13 ARG 12 HB2 -0.12 -0.00 0.15 -0.04 1.90 1.90 1jnjA13 ARG 12 HB3 -0.33 0.01 0.01 -0.04 1.80 1.45 1jnjA13 ARG 12 HG2 -0.05 0.01 -0.04 -0.04 1.67 1.54 1jnjA13 ARG 12 HG3 0.12 0.02 -0.29 -0.04 1.67 1.48 1jnjA13 ARG 12 HD2 -0.13 -0.00 -0.16 -0.04 3.22 2.89 1jnjA13 ARG 12 HD3 -0.02 -0.01 -0.28 -0.04 3.22 2.87 1jnjA13 HIS 13 H -0.01 0.03 0.26 -0.55 8.41 8.15 1jnjA13 HIS 13 HA 0.09 0.25 0.82 -0.75 4.63 5.03 1jnjA13 HIS 13 HB2 0.07 -0.11 0.08 -0.04 3.26 3.25 1jnjA13 HIS 13 HB3 0.06 0.12 0.08 -0.04 3.20 3.42 1jnjA13 HIS 13 HD2 0.09 -0.06 -0.05 -0.04 6.97 6.90 1jnjA13 HIS 13 HE1 0.03 0.01 -0.06 -0.04 7.75 7.69 1jnjA13 PRO 14 HA 0.25 0.03 0.29 -0.51 4.44 4.50 1jnjA13 PRO 14 HB2 0.12 0.04 0.18 -0.04 2.28 2.58 1jnjA13 PRO 14 HB3 0.13 0.00 0.05 -0.04 2.02 2.16 1jnjA13 PRO 14 HG2 0.11 0.12 0.06 -0.04 2.03 2.27 1jnjA13 PRO 14 HG3 0.10 0.02 0.08 -0.04 2.03 2.18 1jnjA13 PRO 14 HD2 0.17 0.11 0.14 -0.04 3.68 4.06 1jnjA13 PRO 14 HD3 0.16 0.15 0.18 -0.04 3.65 4.10 1jnjA13 ALA 15 H 0.33 0.33 -0.37 -0.55 8.40 8.14 1jnjA13 ALA 15 HA 0.22 -0.03 0.26 -0.75 4.34 4.03 1jnjA13 ALA 15 HB3 0.46 0.03 0.02 -0.04 1.41 1.88 1jnjA13 GLU 16 H 0.11 0.21 0.14 -0.55 8.60 8.52 1jnjA13 GLU 16 HA 0.05 0.12 0.36 -0.75 4.29 4.07 1jnjA13 GLU 16 HB2 -0.01 0.10 -0.33 -0.04 2.09 1.81 1jnjA13 GLU 16 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 1jnjA13 GLU 16 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 1jnjA13 GLU 16 HG3 0.00 -0.08 0.15 -0.04 2.34 2.37 1jnjA13 ASN 17 H 0.01 0.20 0.11 -0.55 8.53 8.30 1jnjA13 ASN 17 HA 0.05 0.34 0.52 -0.75 4.76 4.92 1jnjA13 ASN 17 HB2 0.04 0.09 -0.01 -0.04 2.88 2.96 1jnjA13 ASN 17 HB3 0.02 -0.02 0.13 -0.04 2.79 2.88 1jnjA13 ASN 17 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1jnjA13 ASN 17 HD22 0.03 -0.06 -0.01 -0.04 7.74 7.66 1jnjA13 GLY 18 H 0.02 0.74 0.06 -0.55 8.43 8.70 1jnjA13 GLY 18 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1jnjA13 GLY 18 HA3 0.00 0.10 0.39 -0.51 4.01 3.99 1jnjA13 LYS 19 H -0.04 0.12 -0.76 -0.55 8.42 7.19 1jnjA13 LYS 19 HA -0.05 0.07 0.59 -0.75 4.32 4.17 1jnjA13 LYS 19 HB2 -0.03 0.03 0.02 -0.04 1.87 1.84 1jnjA13 LYS 19 HB3 -0.05 -0.04 0.02 -0.04 1.79 1.67 1jnjA13 LYS 19 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 1jnjA13 LYS 19 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1jnjA13 LYS 19 HD2 -0.09 -0.05 -0.32 -0.04 1.69 1.19 1jnjA13 LYS 19 HD3 -0.08 0.13 -0.21 -0.04 1.68 1.48 1jnjA13 LYS 19 HE2 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1jnjA13 LYS 19 HE3 -0.10 0.05 -0.04 -0.04 2.99 2.86 1jnjA13 SER 20 H -0.09 0.15 0.14 -0.55 8.46 8.12 1jnjA13 SER 20 HA -0.23 -0.04 0.08 -0.75 4.49 3.54 1jnjA13 SER 20 HB2 -0.10 -0.02 0.11 -0.04 3.95 3.90 1jnjA13 SER 20 HB3 -0.11 0.01 0.03 -0.04 3.93 3.82 1jnjA13 ASN 21 H -0.54 0.47 0.03 -0.55 8.53 7.95 1jnjA13 ASN 21 HA -0.07 0.15 0.65 -0.75 4.76 4.74 1jnjA13 ASN 21 HB2 -0.58 0.10 -0.00 -0.04 2.88 2.36 1jnjA13 ASN 21 HB3 -1.71 0.02 0.15 -0.04 2.79 1.21 1jnjA13 ASN 21 HD21 0.20 -0.07 0.17 -0.04 7.03 7.28 1jnjA13 ASN 21 HD22 0.26 0.15 0.03 -0.04 7.74 8.14 1jnjA13 PHE 22 H 0.05 0.14 0.19 -0.55 8.34 8.17 1jnjA13 PHE 22 HA 0.06 0.07 0.70 -0.75 4.62 4.70 1jnjA13 PHE 22 HB2 -0.00 -0.02 -0.18 -0.04 3.15 2.91 1jnjA13 PHE 22 HB3 -0.06 -0.04 0.02 -0.04 3.06 2.93 1jnjA13 PHE 22 HD2 0.06 0.06 -0.07 -0.04 7.28 7.29 1jnjA13 PHE 22 HE2 0.11 -0.00 -0.18 -0.04 7.38 7.27 1jnjA13 PHE 22 HZ 0.05 -0.00 -0.05 -0.04 7.32 7.28 1jnjA13 LEU 23 H 0.12 0.63 0.43 -0.55 8.37 9.00 1jnjA13 LEU 23 HA -0.47 0.15 0.85 -0.75 4.35 4.13 1jnjA13 LEU 23 HB2 -1.41 -0.03 0.00 -0.04 1.64 0.16 1jnjA13 LEU 23 HB3 -0.29 -0.02 0.17 -0.04 1.64 1.46 1jnjA13 LEU 23 HG -0.38 0.00 -0.26 -0.04 1.64 0.96 1jnjA13 LEU 23 HD13 -1.58 0.04 -0.15 -0.04 0.93 -0.80 1jnjA13 LEU 23 HD23 -0.45 -0.01 -0.15 -0.04 0.89 0.24 1jnjA13 ASN 24 H -0.39 0.73 0.32 -0.55 8.53 8.65 1jnjA13 ASN 24 HA -0.06 0.06 0.76 -0.75 4.76 4.76 1jnjA13 ASN 24 HB2 -1.26 0.13 0.14 -0.04 2.88 1.85 1jnjA13 ASN 24 HB3 -0.79 -0.04 0.02 -0.04 2.79 1.94 1jnjA13 ASN 24 HD21 -0.23 -0.00 -0.07 -0.04 7.03 6.68 1jnjA13 ASN 24 HD22 -0.42 0.01 -0.11 -0.04 7.74 7.18 1jnjA13 CYS 25 H 0.01 0.55 0.16 -0.55 8.50 8.68 1jnjA13 CYS 25 HA -0.00 0.08 0.74 -0.75 4.58 4.65 1jnjA13 CYS 25 HB2 -0.00 0.06 0.27 -0.04 2.97 3.26 1jnjA13 CYS 25 HB3 -0.02 0.04 0.07 -0.04 2.97 3.01 1jnjA13 TYR 26 H 0.08 0.51 0.01 -0.55 8.29 8.35 1jnjA13 TYR 26 HA 0.21 -0.01 0.67 -0.75 4.56 4.67 1jnjA13 TYR 26 HB2 0.08 -0.09 0.06 -0.04 3.06 3.07 1jnjA13 TYR 26 HB3 0.22 0.23 0.23 -0.04 2.98 3.62 1jnjA13 TYR 26 HD2 0.17 0.05 -0.04 -0.04 7.15 7.29 1jnjA13 TYR 26 HE2 -0.17 -0.01 -0.14 -0.04 6.85 6.49 1jnjA13 VAL 27 H 0.47 0.39 0.34 -0.55 8.24 8.88 1jnjA13 VAL 27 HA -0.01 0.20 0.86 -0.75 4.13 4.42 1jnjA13 VAL 27 HB 0.54 -0.01 0.08 -0.04 2.12 2.69 1jnjA13 VAL 27 HG13 0.09 0.00 -0.13 -0.04 0.97 0.89 1jnjA13 VAL 27 HG23 0.12 0.04 -0.14 -0.04 0.95 0.93 1jnjA13 SER 28 H -0.02 0.71 0.24 -0.55 8.46 8.84 1jnjA13 SER 28 HA 0.07 0.15 0.49 -0.75 4.49 4.44 1jnjA13 SER 28 HB2 -0.70 0.02 0.04 -0.04 3.95 3.27 1jnjA13 SER 28 HB3 -0.99 -0.00 -0.34 -0.04 3.93 2.56 1jnjA13 GLY 29 H 0.05 0.15 0.04 -0.55 8.43 8.12 1jnjA13 GLY 29 HA2 0.10 -0.04 0.38 -0.51 4.01 3.95 1jnjA13 GLY 29 HA3 0.08 0.09 0.50 -0.51 4.01 4.16 1jnjA13 PHE 30 H 0.12 0.02 -0.67 -0.55 8.34 7.26 1jnjA13 PHE 30 HA -0.05 0.09 0.08 -0.75 4.62 3.99 1jnjA13 PHE 30 HB2 -0.52 0.07 -0.07 -0.04 3.15 2.59 1jnjA13 PHE 30 HB3 -0.15 -0.06 -0.51 -0.04 3.06 2.30 1jnjA13 PHE 30 HD2 0.07 0.04 -0.22 -0.04 7.28 7.13 1jnjA13 PHE 30 HE2 0.30 0.02 -0.24 -0.04 7.38 7.42 1jnjA13 PHE 30 HZ 0.30 -0.03 -0.15 -0.04 7.32 7.39 1jnjA13 HIS 31 H 0.02 0.43 0.21 -0.55 8.41 8.52 1jnjA13 HIS 31 HA 0.14 0.06 0.24 -0.75 4.63 4.32 1jnjA13 HIS 31 HB2 0.01 -0.07 0.18 -0.04 3.26 3.34 1jnjA13 HIS 31 HB3 0.28 0.20 0.20 -0.04 3.20 3.83 1jnjA13 HIS 31 HD2 0.15 -0.03 -0.25 -0.04 6.97 6.79 1jnjA13 HIS 31 HE1 0.08 0.09 0.07 -0.04 7.75 7.94 1jnjA13 PRO 32 HA -0.30 0.13 0.30 -0.51 4.44 4.06 1jnjA13 PRO 32 HB2 -0.17 -0.13 0.18 -0.04 2.28 2.13 1jnjA13 PRO 32 HB3 -0.01 0.13 0.11 -0.04 2.02 2.21 1jnjA13 PRO 32 HG2 -0.04 -0.09 0.02 -0.04 2.03 1.87 1jnjA13 PRO 32 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1jnjA13 PRO 32 HD2 0.12 0.07 0.34 -0.04 3.68 4.16 1jnjA13 PRO 32 HD3 0.10 0.18 0.13 -0.04 3.65 4.03 1jnjA13 SER 33 H -0.31 0.16 0.10 -0.55 8.46 7.87 1jnjA13 SER 33 HA 0.37 0.11 0.18 -0.75 4.49 4.40 1jnjA13 SER 33 HB2 0.31 0.05 0.06 -0.04 3.95 4.33 1jnjA13 SER 33 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.91 1jnjA13 ASP 34 H -0.00 0.03 -0.32 -0.55 8.40 7.56 1jnjA13 ASP 34 HA 0.03 0.13 0.29 -0.75 4.63 4.33 1jnjA13 ASP 34 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.66 1jnjA13 ASP 34 HB3 -0.12 -0.03 0.15 -0.04 2.70 2.66 1jnjA13 ILE 35 H 0.12 0.46 0.38 -0.55 8.25 8.67 1jnjA13 ILE 35 HA -0.04 0.18 0.85 -0.75 4.18 4.42 1jnjA13 ILE 35 HB 0.02 -0.03 -0.17 -0.04 1.89 1.66 1jnjA13 ILE 35 HG12 0.03 0.02 -0.36 -0.04 1.49 1.15 1jnjA13 ILE 35 HG13 -0.06 -0.04 -0.43 -0.04 1.21 0.64 1jnjA13 ILE 35 HG23 0.29 0.03 -0.13 -0.04 0.93 1.09 1jnjA13 ILE 35 HD13 -0.42 -0.00 -0.12 -0.04 0.88 0.29 1jnjA13 GLU 36 H -0.01 0.56 0.10 -0.55 8.60 8.70 1jnjA13 GLU 36 HA 0.03 0.11 0.81 -0.75 4.29 4.49 1jnjA13 GLU 36 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 1jnjA13 GLU 36 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1jnjA13 GLU 36 HG2 0.01 0.08 -0.39 -0.04 2.34 1.99 1jnjA13 GLU 36 HG3 -0.02 0.11 -0.17 -0.04 2.34 2.22 1jnjA13 VAL 37 H -0.03 0.20 -0.03 -0.55 8.24 7.83 1jnjA13 VAL 37 HA -0.14 0.28 0.68 -0.75 4.13 4.19 1jnjA13 VAL 37 HB -0.83 -0.03 0.07 -0.04 2.12 1.29 1jnjA13 VAL 37 HG13 -0.58 0.04 -0.01 -0.04 0.97 0.38 1jnjA13 VAL 37 HG23 -0.25 0.01 -0.31 -0.04 0.95 0.36 1jnjA13 ASP 38 H -0.06 0.16 -0.04 -0.55 8.40 7.92 1jnjA13 ASP 38 HA -0.02 0.11 0.68 -0.75 4.63 4.66 1jnjA13 ASP 38 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.69 1jnjA13 ASP 38 HB3 -0.01 0.03 -0.07 -0.04 2.70 2.60 1jnjA13 LEU 39 H -0.01 0.23 0.17 -0.55 8.37 8.22 1jnjA13 LEU 39 HA -0.01 0.21 0.79 -0.75 4.35 4.59 1jnjA13 LEU 39 HB2 0.03 0.02 0.17 -0.04 1.64 1.82 1jnjA13 LEU 39 HB3 0.05 -0.02 0.02 -0.04 1.64 1.65 1jnjA13 LEU 39 HG -0.02 0.06 0.03 -0.04 1.64 1.67 1jnjA13 LEU 39 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1jnjA13 LEU 39 HD23 0.03 0.01 -0.13 -0.04 0.89 0.77 1jnjA13 LEU 40 H 0.01 0.73 0.23 -0.55 8.37 8.79 1jnjA13 LEU 40 HA -0.04 0.10 0.67 -0.75 4.35 4.32 1jnjA13 LEU 40 HB2 -0.02 0.07 -0.43 -0.04 1.64 1.22 1jnjA13 LEU 40 HB3 -0.02 0.03 -0.12 -0.04 1.64 1.49 1jnjA13 LEU 40 HG -0.02 0.01 -0.23 -0.04 1.64 1.36 1jnjA13 LEU 40 HD13 -0.04 -0.00 -0.46 -0.04 0.93 0.39 1jnjA13 LEU 40 HD23 -0.02 -0.02 -0.38 -0.04 0.89 0.43 1jnjA13 LYS 41 H -0.16 0.49 0.14 -0.55 8.42 8.34 1jnjA13 LYS 41 HA -0.30 0.17 0.48 -0.75 4.32 3.91 1jnjA13 LYS 41 HB2 -0.23 -0.11 0.22 -0.04 1.87 1.71 1jnjA13 LYS 41 HB3 -0.39 -0.07 0.10 -0.04 1.79 1.39 1jnjA13 LYS 41 HG2 -2.03 0.01 -0.10 -0.04 1.46 -0.71 1jnjA13 LYS 41 HG3 -0.63 -0.02 -0.11 -0.04 1.46 0.65 1jnjA13 LYS 41 HD2 -0.21 -0.01 -0.08 -0.04 1.69 1.35 1jnjA13 LYS 41 HD3 -0.18 0.12 -0.02 -0.04 1.68 1.56 1jnjA13 LYS 41 HE2 -0.16 -0.08 0.03 -0.04 2.99 2.75 1jnjA13 LYS 41 HE3 -0.30 -0.00 0.00 -0.04 2.99 2.65 1jnjA13 ASN 42 H -0.12 0.00 0.11 -0.55 8.53 7.97 1jnjA13 ASN 42 HA -0.03 0.22 0.64 -0.75 4.76 4.83 1jnjA13 ASN 42 HB2 -0.02 0.08 0.06 -0.04 2.88 2.97 1jnjA13 ASN 42 HB3 -0.03 -0.01 0.11 -0.04 2.79 2.82 1jnjA13 ASN 42 HD21 -0.07 -0.05 0.08 -0.04 7.03 6.96 1jnjA13 ASN 42 HD22 -0.04 0.06 -0.02 -0.04 7.74 7.71 1jnjA13 GLY 43 H -0.06 -0.13 -0.04 -0.55 8.43 7.65 1jnjA13 GLY 43 HA2 -0.03 0.17 0.27 -0.51 4.01 3.91 1jnjA13 GLY 43 HA3 -0.03 0.07 0.26 -0.51 4.01 3.81 1jnjA13 GLU 44 H -0.07 -0.03 0.01 -0.55 8.60 7.97 1jnjA13 GLU 44 HA -0.03 0.20 0.82 -0.75 4.29 4.53 1jnjA13 GLU 44 HB2 -0.04 0.04 -0.05 -0.04 2.09 2.01 1jnjA13 GLU 44 HB3 -0.08 -0.13 0.12 -0.04 1.99 1.87 1jnjA13 GLU 44 HG2 -0.03 0.10 -0.27 -0.04 2.34 2.10 1jnjA13 GLU 44 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 1jnjA13 ARG 45 H -0.02 0.18 0.09 -0.55 8.46 8.16 1jnjA13 ARG 45 HA -0.02 0.26 0.79 -0.75 4.34 4.61 1jnjA13 ARG 45 HB2 -0.01 0.06 -0.03 -0.04 1.90 1.89 1jnjA13 ARG 45 HB3 -0.01 0.00 -0.03 -0.04 1.80 1.71 1jnjA13 ARG 45 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 1jnjA13 ARG 45 HG3 0.00 -0.04 -0.29 -0.04 1.67 1.30 1jnjA13 ARG 45 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 1jnjA13 ARG 45 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.14 1jnjA13 ILE 46 H 0.01 0.75 0.20 -0.55 8.25 8.66 1jnjA13 ILE 46 HA 0.02 0.05 0.58 -0.75 4.18 4.08 1jnjA13 ILE 46 HB 0.05 0.03 0.10 -0.04 1.89 2.03 1jnjA13 ILE 46 HG12 0.06 0.00 -0.19 -0.04 1.49 1.33 1jnjA13 ILE 46 HG13 0.01 0.08 -0.21 -0.04 1.21 1.04 1jnjA13 ILE 46 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 1jnjA13 ILE 46 HD13 0.21 -0.02 -0.19 -0.04 0.88 0.83 1jnjA13 GLU 47 H 0.02 0.22 0.11 -0.55 8.60 8.41 1jnjA13 GLU 47 HA 0.04 0.13 0.49 -0.75 4.29 4.20 1jnjA13 GLU 47 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1jnjA13 GLU 47 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 1jnjA13 GLU 47 HG2 0.02 0.01 -0.08 -0.04 2.34 2.25 1jnjA13 GLU 47 HG3 0.01 0.05 -0.07 -0.04 2.34 2.29 1jnjA13 LYS 48 H 0.02 0.03 -0.09 -0.55 8.42 7.82 1jnjA13 LYS 48 HA -0.00 0.16 0.56 -0.75 4.32 4.28 1jnjA13 LYS 48 HB2 -0.01 -0.04 0.17 -0.04 1.87 1.95 1jnjA13 LYS 48 HB3 -0.02 0.05 0.09 -0.04 1.79 1.86 1jnjA13 LYS 48 HG2 0.00 0.06 -0.02 -0.04 1.46 1.46 1jnjA13 LYS 48 HG3 0.00 -0.07 0.05 -0.04 1.46 1.41 1jnjA13 LYS 48 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1jnjA13 LYS 48 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1jnjA13 LYS 48 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1jnjA13 LYS 48 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.95 1jnjA13 VAL 49 H 0.03 0.51 0.08 -0.55 8.24 8.30 1jnjA13 VAL 49 HA -0.02 0.08 0.71 -0.75 4.13 4.14 1jnjA13 VAL 49 HB 0.27 0.01 0.13 -0.04 2.12 2.49 1jnjA13 VAL 49 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 1jnjA13 VAL 49 HG23 0.09 0.01 -0.07 -0.04 0.95 0.94 1jnjA13 GLU 50 H -0.16 0.63 0.30 -0.55 8.60 8.82 1jnjA13 GLU 50 HA -0.37 0.09 0.64 -0.75 4.29 3.90 1jnjA13 GLU 50 HB2 -0.05 -0.06 0.13 -0.04 2.09 2.06 1jnjA13 GLU 50 HB3 -0.33 0.03 0.17 -0.04 1.99 1.83 1jnjA13 GLU 50 HG2 -0.31 0.01 0.06 -0.04 2.34 2.05 1jnjA13 GLU 50 HG3 -0.13 0.01 0.05 -0.04 2.34 2.23 1jnjA13 HIS 51 H -0.93 0.37 -0.30 -0.55 8.41 7.01 1jnjA13 HIS 51 HA -0.21 0.01 0.49 -0.75 4.63 4.17 1jnjA13 HIS 51 HB2 -0.02 0.19 0.07 -0.04 3.26 3.47 1jnjA13 HIS 51 HB3 0.07 -0.09 0.09 -0.04 3.20 3.22 1jnjA13 HIS 51 HD2 -0.03 -0.06 -0.21 -0.04 6.97 6.62 1jnjA13 HIS 51 HE1 0.01 -0.02 0.11 -0.04 7.75 7.80 1jnjA13 SER 52 H 0.17 0.59 0.38 -0.55 8.46 9.05 1jnjA13 SER 52 HA 0.10 0.13 0.83 -0.75 4.49 4.79 1jnjA13 SER 52 HB2 0.07 -0.05 0.08 -0.04 3.95 4.02 1jnjA13 SER 52 HB3 0.21 0.06 0.12 -0.04 3.93 4.28 1jnjA13 ASP 53 H 0.04 0.11 0.09 -0.55 8.40 8.10 1jnjA13 ASP 53 HA -0.00 0.11 0.32 -0.75 4.63 4.30 1jnjA13 ASP 53 HB2 0.00 -0.08 0.22 -0.04 2.71 2.81 1jnjA13 ASP 53 HB3 -0.00 0.05 0.07 -0.04 2.70 2.77 1jnjA13 LEU 54 H -0.03 0.14 0.06 -0.55 8.37 8.00 1jnjA13 LEU 54 HA -0.09 0.21 0.59 -0.75 4.35 4.32 1jnjA13 LEU 54 HB2 -0.03 0.19 -0.18 -0.04 1.64 1.58 1jnjA13 LEU 54 HB3 -0.08 -0.06 0.03 -0.04 1.64 1.49 1jnjA13 LEU 54 HG -0.10 0.01 -0.03 -0.04 1.64 1.48 1jnjA13 LEU 54 HD13 -0.67 -0.05 -0.16 -0.04 0.93 0.01 1jnjA13 LEU 54 HD23 -0.51 -0.01 -0.06 -0.04 0.89 0.27 1jnjA13 SER 55 H -0.20 0.76 0.23 -0.55 8.46 8.70 1jnjA13 SER 55 HA -0.25 0.11 0.85 -0.75 4.49 4.45 1jnjA13 SER 55 HB2 -0.10 -0.00 0.01 -0.04 3.95 3.82 1jnjA13 SER 55 HB3 -0.18 0.06 0.17 -0.04 3.93 3.94 1jnjA13 PHE 56 H -0.15 0.22 -0.07 -0.55 8.34 7.78 1jnjA13 PHE 56 HA -0.71 0.24 0.65 -0.75 4.62 4.05 1jnjA13 PHE 56 HB2 -0.37 0.11 -0.22 -0.04 3.15 2.63 1jnjA13 PHE 56 HB3 -1.34 -0.03 -0.02 -0.04 3.06 1.63 1jnjA13 PHE 56 HD2 -0.29 0.02 -0.25 -0.04 7.28 6.72 1jnjA13 PHE 56 HE2 -0.18 0.10 -0.19 -0.04 7.38 7.07 1jnjA13 PHE 56 HZ -0.12 0.05 -0.08 -0.04 7.32 7.13 1jnjA13 SER 57 H -0.70 0.23 -0.85 -0.55 8.46 6.60 1jnjA13 SER 57 HA -0.26 0.02 0.23 -0.75 4.49 3.73 1jnjA13 SER 57 HB2 -0.01 0.00 0.18 -0.04 3.95 4.09 1jnjA13 SER 57 HB3 0.07 0.08 0.05 -0.04 3.93 4.08 1jnjA13 LYS 58 H -0.58 0.04 -0.18 -0.55 8.42 7.15 1jnjA13 LYS 58 HA -2.48 0.03 -0.24 -0.75 4.32 0.88 1jnjA13 LYS 58 HB2 -0.40 0.03 0.13 -0.04 1.87 1.59 1jnjA13 LYS 58 HB3 -0.65 0.05 0.10 -0.04 1.79 1.25 1jnjA13 LYS 58 HG2 -0.38 0.04 0.02 -0.04 1.46 1.09 1jnjA13 LYS 58 HG3 -0.72 -0.14 0.01 -0.04 1.46 0.57 1jnjA13 LYS 58 HD2 -0.18 0.04 0.02 -0.04 1.69 1.52 1jnjA13 LYS 58 HD3 -0.18 0.01 0.02 -0.04 1.68 1.50 1jnjA13 LYS 58 HE2 -0.26 -0.08 -0.03 -0.04 2.99 2.57 1jnjA13 LYS 58 HE3 -0.24 0.04 -0.08 -0.04 2.99 2.66 1jnjA13 ASP 59 H -0.33 0.31 -0.66 -0.55 8.40 7.18 1jnjA13 ASP 59 HA -0.01 0.12 0.78 -0.75 4.63 4.77 1jnjA13 ASP 59 HB2 0.06 -0.10 0.23 -0.04 2.71 2.85 1jnjA13 ASP 59 HB3 0.17 -0.04 0.05 -0.04 2.70 2.83 1jnjA13 TRP 60 H 0.20 0.04 0.13 -0.55 7.97 7.80 1jnjA13 TRP 60 HA 0.22 0.11 0.63 -0.75 4.62 4.82 1jnjA13 TRP 60 HB2 0.06 -0.07 -0.13 -0.04 3.23 3.05 1jnjA13 TRP 60 HB3 0.06 0.02 -0.10 -0.04 3.23 3.18 1jnjA13 TRP 60 HD1 0.04 -0.05 -0.15 -0.04 7.22 7.01 1jnjA13 TRP 60 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 1jnjA13 TRP 60 HE3 -0.21 -0.01 0.02 -0.04 7.59 7.34 1jnjA13 TRP 60 HZ2 -0.04 -0.02 0.02 -0.04 7.44 7.35 1jnjA13 TRP 60 HZ3 -0.79 0.00 0.01 -0.04 7.13 6.31 1jnjA13 TRP 60 HH2 -0.14 0.00 0.01 -0.04 7.19 7.03 1jnjA13 SER 61 H 0.29 0.00 0.11 -0.55 8.46 8.31 1jnjA13 SER 61 HA 0.29 0.16 0.39 -0.75 4.49 4.58 1jnjA13 SER 61 HB2 0.21 0.02 0.13 -0.04 3.95 4.27 1jnjA13 SER 61 HB3 0.26 -0.03 0.13 -0.04 3.93 4.25 1jnjA13 PHE 62 H 0.29 0.53 0.34 -0.55 8.34 8.94 1jnjA13 PHE 62 HA -0.02 -0.12 0.37 -0.75 4.62 4.09 1jnjA13 PHE 62 HB2 0.09 0.19 0.26 -0.04 3.15 3.65 1jnjA13 PHE 62 HB3 -0.20 0.02 -0.05 -0.04 3.06 2.78 1jnjA13 PHE 62 HD2 -0.09 0.11 -0.20 -0.04 7.28 7.06 1jnjA13 PHE 62 HE2 -0.33 0.03 -0.05 -0.04 7.38 6.99 1jnjA13 PHE 62 HZ -0.21 0.00 -0.03 -0.04 7.32 7.04 1jnjA13 TYR 63 H -0.38 0.14 -0.00 -0.55 8.29 7.49 1jnjA13 TYR 63 HA -0.30 0.15 0.61 -0.75 4.56 4.27 1jnjA13 TYR 63 HB2 0.23 0.24 0.23 -0.04 3.06 3.72 1jnjA13 TYR 63 HB3 -0.12 -0.06 -0.24 -0.04 2.98 2.52 1jnjA13 TYR 63 HD2 0.09 -0.12 -0.45 -0.04 7.15 6.63 1jnjA13 TYR 63 HE2 0.02 -0.07 -0.03 -0.04 6.85 6.73 1jnjA13 LEU 64 H 0.45 0.55 0.25 -0.55 8.37 9.07 1jnjA13 LEU 64 HA 0.14 -0.06 0.63 -0.75 4.35 4.30 1jnjA13 LEU 64 HB2 -0.16 0.26 -0.02 -0.04 1.64 1.68 1jnjA13 LEU 64 HB3 -0.01 0.01 -0.24 -0.04 1.64 1.37 1jnjA13 LEU 64 HG -1.41 -0.02 -0.18 -0.04 1.64 -0.01 1jnjA13 LEU 64 HD13 -0.04 0.03 0.00 -0.04 0.93 0.88 1jnjA13 LEU 64 HD23 0.43 -0.02 -0.05 -0.04 0.89 1.20 1jnjA13 LEU 65 H 0.09 0.13 0.15 -0.55 8.37 8.19 1jnjA13 LEU 65 HA 0.36 0.12 0.76 -0.75 4.35 4.83 1jnjA13 LEU 65 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.65 1jnjA13 LEU 65 HB3 0.21 0.01 0.07 -0.04 1.64 1.89 1jnjA13 LEU 65 HG -0.26 0.02 -0.02 -0.04 1.64 1.34 1jnjA13 LEU 65 HD13 -0.32 0.01 -0.04 -0.04 0.93 0.54 1jnjA13 LEU 65 HD23 -0.14 -0.00 -0.16 -0.04 0.89 0.54 1jnjA13 TYR 66 H 0.54 0.30 -0.06 -0.55 8.29 8.52 1jnjA13 TYR 66 HA 0.20 0.10 0.84 -0.75 4.56 4.94 1jnjA13 TYR 66 HB2 0.13 0.06 0.22 -0.04 3.06 3.43 1jnjA13 TYR 66 HB3 0.13 0.02 0.06 -0.04 2.98 3.15 1jnjA13 TYR 66 HD2 0.16 0.03 0.07 -0.04 7.15 7.38 1jnjA13 TYR 66 HE2 0.16 -0.01 0.00 -0.04 6.85 6.96 1jnjA13 TYR 67 H 0.17 0.27 -0.07 -0.55 8.29 8.11 1jnjA13 TYR 67 HA 0.05 0.16 0.98 -0.75 4.56 5.00 1jnjA13 TYR 67 HB2 0.16 0.12 0.04 -0.04 3.06 3.34 1jnjA13 TYR 67 HB3 0.01 -0.10 -0.09 -0.04 2.98 2.76 1jnjA13 TYR 67 HD2 0.08 -0.15 -0.36 -0.04 7.15 6.68 1jnjA13 TYR 67 HE2 -0.04 -0.08 -0.02 -0.04 6.85 6.66 1jnjA13 THR 68 H 0.17 0.48 0.35 -0.55 8.28 8.73 1jnjA13 THR 68 HA 0.01 0.15 0.93 -0.75 4.39 4.72 1jnjA13 THR 68 HB 0.03 0.04 -0.25 -0.04 4.32 4.10 1jnjA13 THR 68 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.03 1jnjA13 GLU 69 H -0.35 0.22 0.11 -0.55 8.60 8.04 1jnjA13 GLU 69 HA -1.57 0.21 0.64 -0.75 4.29 2.82 1jnjA13 GLU 69 HB2 -0.69 -0.01 0.14 -0.04 2.09 1.49 1jnjA13 GLU 69 HB3 -0.33 -0.04 0.22 -0.04 1.99 1.80 1jnjA13 GLU 69 HG2 -0.36 -0.03 -0.06 -0.04 2.34 1.84 1jnjA13 GLU 69 HG3 -0.52 0.12 0.07 -0.04 2.34 1.96 1jnjA13 PHE 70 H -0.18 0.25 -0.01 -0.55 8.34 7.84 1jnjA13 PHE 70 HA -0.32 0.05 0.22 -0.75 4.62 3.81 1jnjA13 PHE 70 HB2 -1.62 0.02 -0.11 -0.04 3.15 1.41 1jnjA13 PHE 70 HB3 -0.58 0.02 -0.04 -0.04 3.06 2.42 1jnjA13 PHE 70 HD2 -0.80 -0.02 -0.18 -0.04 7.28 6.23 1jnjA13 PHE 70 HE2 -0.14 0.08 -0.14 -0.04 7.38 7.15 1jnjA13 PHE 70 HZ -0.05 0.03 -0.00 -0.04 7.32 7.25 1jnjA13 THR 71 H -0.12 0.16 0.07 -0.55 8.28 7.84 1jnjA13 THR 71 HA -0.35 0.16 0.55 -0.75 4.39 4.00 1jnjA13 THR 71 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 1jnjA13 THR 71 HG23 -0.05 -0.02 -0.38 -0.04 1.22 0.73 1jnjA13 PRO 72 HA 0.39 0.12 0.49 -0.51 4.44 4.92 1jnjA13 PRO 72 HB2 0.23 0.19 0.04 -0.04 2.28 2.70 1jnjA13 PRO 72 HB3 0.54 0.02 0.07 -0.04 2.02 2.61 1jnjA13 PRO 72 HG2 0.01 -0.04 -0.15 -0.04 2.03 1.82 1jnjA13 PRO 72 HG3 0.08 -0.09 0.07 -0.04 2.03 2.05 1jnjA13 PRO 72 HD2 -0.30 0.21 -0.01 -0.04 3.68 3.53 1jnjA13 PRO 72 HD3 -1.03 0.18 -0.06 -0.04 3.65 2.71 1jnjA13 THR 73 H 0.26 0.17 0.30 -0.55 8.28 8.47 1jnjA13 THR 73 HA 0.08 0.11 0.78 -0.75 4.39 4.61 1jnjA13 THR 73 HB 0.06 -0.00 0.20 -0.04 4.32 4.54 1jnjA13 THR 73 HG23 0.10 0.06 0.07 -0.04 1.22 1.41 1jnjA13 GLU 74 H 0.06 0.14 0.13 -0.55 8.60 8.39 1jnjA13 GLU 74 HA 0.07 0.18 0.43 -0.75 4.29 4.21 1jnjA13 GLU 74 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 1jnjA13 GLU 74 HB3 0.04 -0.03 0.08 -0.04 1.99 2.03 1jnjA13 GLU 74 HG2 0.03 0.03 -0.02 -0.04 2.34 2.34 1jnjA13 GLU 74 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 1jnjA13 LYS 75 H 0.06 -0.10 -0.24 -0.55 8.42 7.58 1jnjA13 LYS 75 HA 0.04 0.23 0.64 -0.75 4.32 4.48 1jnjA13 LYS 75 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 1jnjA13 LYS 75 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 1jnjA13 LYS 75 HG2 0.02 0.02 -0.02 -0.04 1.46 1.43 1jnjA13 LYS 75 HG3 0.02 0.08 -0.04 -0.04 1.46 1.48 1jnjA13 LYS 75 HD2 0.03 0.05 -0.40 -0.04 1.69 1.33 1jnjA13 LYS 75 HD3 0.03 -0.10 -0.05 -0.04 1.68 1.52 1jnjA13 LYS 75 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1jnjA13 LYS 75 HE3 0.02 0.05 -0.05 -0.04 2.99 2.97 1jnjA13 ASP 76 H 0.10 -0.08 -0.14 -0.55 8.40 7.74 1jnjA13 ASP 76 HA 0.01 0.03 0.44 -0.75 4.63 4.36 1jnjA13 ASP 76 HB2 0.20 -0.13 0.23 -0.04 2.71 2.98 1jnjA13 ASP 76 HB3 -0.07 0.03 -0.02 -0.04 2.70 2.59 1jnjA13 GLU 77 H 0.05 0.24 0.17 -0.55 8.60 8.51 1jnjA13 GLU 77 HA 0.24 0.09 0.74 -0.75 4.29 4.61 1jnjA13 GLU 77 HB2 0.05 0.03 0.03 -0.04 2.09 2.16 1jnjA13 GLU 77 HB3 0.04 0.00 0.12 -0.04 1.99 2.11 1jnjA13 GLU 77 HG2 0.08 0.14 -0.18 -0.04 2.34 2.33 1jnjA13 GLU 77 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1jnjA13 TYR 78 H 0.66 0.13 0.04 -0.55 8.29 8.57 1jnjA13 TYR 78 HA 0.09 0.09 0.51 -0.75 4.56 4.50 1jnjA13 TYR 78 HB2 0.09 -0.01 -0.01 -0.04 3.06 3.09 1jnjA13 TYR 78 HB3 -0.05 0.04 -0.07 -0.04 2.98 2.86 1jnjA13 TYR 78 HD2 0.16 0.09 -0.14 -0.04 7.15 7.22 1jnjA13 TYR 78 HE2 0.13 0.02 -0.09 -0.04 6.85 6.87 1jnjA13 ALA 79 H 0.10 0.38 0.25 -0.55 8.40 8.59 1jnjA13 ALA 79 HA 0.15 -0.08 0.72 -0.75 4.34 4.37 1jnjA13 ALA 79 HB3 0.05 0.08 -0.11 -0.04 1.41 1.38 1jnjA13 CYS 80 H 0.04 0.54 0.06 -0.55 8.50 8.60 1jnjA13 CYS 80 HA -0.02 0.03 0.80 -0.75 4.58 4.64 1jnjA13 CYS 80 HB2 -0.01 0.12 0.07 -0.04 2.97 3.12 1jnjA13 CYS 80 HB3 -0.06 0.05 -0.04 -0.04 2.97 2.88 1jnjA13 ARG 81 H -0.05 0.46 0.07 -0.55 8.46 8.38 1jnjA13 ARG 81 HA -0.03 0.05 0.57 -0.75 4.34 4.18 1jnjA13 ARG 81 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 1jnjA13 ARG 81 HB3 -0.05 -0.27 0.13 -0.04 1.80 1.57 1jnjA13 ARG 81 HG2 -0.04 0.08 -0.33 -0.04 1.67 1.33 1jnjA13 ARG 81 HG3 -0.03 0.03 -0.15 -0.04 1.67 1.48 1jnjA13 ARG 81 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.10 1jnjA13 ARG 81 HD3 -0.04 -0.23 -0.19 -0.04 3.22 2.72 1jnjA13 VAL 82 H -0.04 0.39 0.00 -0.55 8.24 8.05 1jnjA13 VAL 82 HA -0.08 0.11 0.77 -0.75 4.13 4.18 1jnjA13 VAL 82 HB -0.03 0.07 0.31 -0.04 2.12 2.42 1jnjA13 VAL 82 HG13 -0.06 -0.02 0.01 -0.04 0.97 0.85 1jnjA13 VAL 82 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 1jnjA13 ASN 83 H -0.06 0.46 0.05 -0.55 8.53 8.43 1jnjA13 ASN 83 HA -0.02 0.24 0.91 -0.75 4.76 5.14 1jnjA13 ASN 83 HB2 -0.03 -0.11 -0.09 -0.04 2.88 2.61 1jnjA13 ASN 83 HB3 -0.03 -0.02 0.18 -0.04 2.79 2.88 1jnjA13 ASN 83 HD21 -0.02 0.23 -0.22 -0.04 7.03 6.98 1jnjA13 ASN 83 HD22 -0.02 0.07 -0.15 -0.04 7.74 7.60 1jnjA13 HIS 84 H 0.02 0.14 0.10 -0.55 8.41 8.12 1jnjA13 HIS 84 HA -0.14 0.09 0.75 -0.75 4.63 4.58 1jnjA13 HIS 84 HB2 -0.33 0.03 0.09 -0.04 3.26 3.01 1jnjA13 HIS 84 HB3 -0.13 -0.05 0.10 -0.04 3.20 3.07 1jnjA13 HIS 84 HD2 -0.28 0.02 -0.21 -0.04 6.97 6.45 1jnjA13 HIS 84 HE1 -0.05 0.13 0.00 -0.04 7.75 7.79 1jnjA13 VAL 85 H -0.81 0.49 0.26 -0.55 8.24 7.63 1jnjA13 VAL 85 HA -0.16 0.08 0.34 -0.75 4.13 3.64 1jnjA13 VAL 85 HB -0.25 0.09 0.17 -0.04 2.12 2.08 1jnjA13 VAL 85 HG13 -0.49 -0.00 0.02 -0.04 0.97 0.46 1jnjA13 VAL 85 HG23 -0.10 -0.01 -0.02 -0.04 0.95 0.78 1jnjA13 THR 86 H -0.07 0.04 -0.26 -0.55 8.28 7.45 1jnjA13 THR 86 HA 0.02 0.12 0.42 -0.75 4.39 4.19 1jnjA13 THR 86 HB 0.18 -0.01 0.04 -0.04 4.32 4.49 1jnjA13 THR 86 HG23 0.16 -0.00 -0.19 -0.04 1.22 1.14 1jnjA13 LEU 87 H 0.08 0.15 -0.41 -0.55 8.37 7.64 1jnjA13 LEU 87 HA 0.02 0.02 0.63 -0.75 4.35 4.26 1jnjA13 LEU 87 HB2 0.02 -0.11 0.25 -0.04 1.64 1.77 1jnjA13 LEU 87 HB3 -0.00 0.21 0.20 -0.04 1.64 2.01 1jnjA13 LEU 87 HG 0.00 0.02 0.08 -0.04 1.64 1.70 1jnjA13 LEU 87 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1jnjA13 LEU 87 HD23 -0.02 -0.02 0.09 -0.04 0.89 0.90 1jnjA13 SER 88 H 0.00 0.21 0.15 -0.55 8.46 8.28 1jnjA13 SER 88 HA -0.01 0.14 0.50 -0.75 4.49 4.36 1jnjA13 SER 88 HB2 -0.00 -0.04 0.17 -0.04 3.95 4.04 1jnjA13 SER 88 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.03 1jnjA13 GLN 89 H -0.01 0.45 -0.81 -0.55 8.47 7.56 1jnjA13 GLN 89 HA -0.01 0.09 0.37 -0.75 4.36 4.06 1jnjA13 GLN 89 HB2 -0.01 0.01 -0.12 -0.04 2.15 1.99 1jnjA13 GLN 89 HB3 -0.01 0.14 0.04 -0.04 2.02 2.15 1jnjA13 GLN 89 HG2 -0.00 -0.10 -0.37 -0.04 2.40 1.89 1jnjA13 GLN 89 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.24 1jnjA13 GLN 89 HE21 -0.00 0.06 -0.09 -0.04 6.97 6.90 1jnjA13 GLN 89 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 1jnjA13 PRO 90 HA -0.02 0.18 0.68 -0.51 4.44 4.77 1jnjA13 PRO 90 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 1jnjA13 PRO 90 HB3 -0.02 0.04 0.05 -0.04 2.02 2.04 1jnjA13 PRO 90 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 1jnjA13 PRO 90 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 1jnjA13 PRO 90 HD2 -0.01 0.10 0.14 -0.04 3.68 3.86 1jnjA13 PRO 90 HD3 -0.01 0.14 0.08 -0.04 3.65 3.81 1jnjA13 LYS 91 H -0.02 0.68 0.24 -0.55 8.42 8.76 1jnjA13 LYS 91 HA -0.01 0.04 0.44 -0.75 4.32 4.03 1jnjA13 LYS 91 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1jnjA13 LYS 91 HB3 -0.02 0.04 0.28 -0.04 1.79 2.06 1jnjA13 LYS 91 HG2 -0.01 -0.02 -0.16 -0.04 1.46 1.23 1jnjA13 LYS 91 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.39 1jnjA13 LYS 91 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1jnjA13 LYS 91 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1jnjA13 LYS 91 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1jnjA13 LYS 91 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1jnjA13 ILE 92 H -0.01 0.22 0.17 -0.55 8.25 8.08 1jnjA13 ILE 92 HA -0.01 0.14 0.55 -0.75 4.18 4.10 1jnjA13 ILE 92 HB -0.01 -0.02 0.18 -0.04 1.89 2.01 1jnjA13 ILE 92 HG12 -0.01 0.10 0.11 -0.04 1.49 1.65 1jnjA13 ILE 92 HG13 -0.01 -0.01 -0.00 -0.04 1.21 1.14 1jnjA13 ILE 92 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 1jnjA13 ILE 92 HD13 -0.02 -0.05 -0.24 -0.04 0.88 0.54 1jnjA13 VAL 93 H -0.01 0.46 0.25 -0.55 8.24 8.39 1jnjA13 VAL 93 HA 0.01 -0.01 0.54 -0.75 4.13 3.92 1jnjA13 VAL 93 HB 0.01 0.00 0.17 -0.04 2.12 2.26 1jnjA13 VAL 93 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 1jnjA13 VAL 93 HG23 -0.00 0.03 0.01 -0.04 0.95 0.95 1jnjA13 LYS 94 H 0.02 0.13 0.24 -0.55 8.42 8.25 1jnjA13 LYS 94 HA 0.08 -0.12 0.64 -0.75 4.32 4.17 1jnjA13 LYS 94 HB2 0.06 0.12 0.14 -0.04 1.87 2.14 1jnjA13 LYS 94 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 1jnjA13 LYS 94 HG2 -0.00 -0.05 0.08 -0.04 1.46 1.45 1jnjA13 LYS 94 HG3 -0.01 0.02 -0.22 -0.04 1.46 1.21 1jnjA13 LYS 94 HD2 -0.02 0.10 -0.01 -0.04 1.69 1.72 1jnjA13 LYS 94 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1jnjA13 LYS 94 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.88 1jnjA13 LYS 94 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.84 1jnjA13 TRP 95 H 0.24 0.32 0.30 -0.55 7.97 8.29 1jnjA13 TRP 95 HA -0.03 0.14 0.66 -0.75 4.62 4.65 1jnjA13 TRP 95 HB2 -0.09 -0.06 -0.10 -0.04 3.23 2.94 1jnjA13 TRP 95 HB3 -0.08 0.17 -0.02 -0.04 3.23 3.26 1jnjA13 TRP 95 HD1 -0.04 0.21 -0.18 -0.04 7.22 7.16 1jnjA13 TRP 95 HE1 -0.03 -0.13 -0.13 -0.04 10.20 9.87 1jnjA13 TRP 95 HE3 -0.18 0.03 -0.09 -0.04 7.59 7.31 1jnjA13 TRP 95 HZ2 0.07 -0.02 -0.10 -0.04 7.44 7.34 1jnjA13 TRP 95 HZ3 -0.11 -0.03 -0.06 -0.04 7.13 6.89 1jnjA13 TRP 95 HH2 0.27 -0.01 -0.07 -0.04 7.19 7.34 1jnjA13 ASP 96 H -0.43 0.34 0.21 -0.55 8.40 7.96 1jnjA13 ASP 96 HA -0.69 0.14 0.58 -0.75 4.63 3.91 1jnjA13 ASP 96 HB2 -0.19 0.08 -0.09 -0.04 2.71 2.46 1jnjA13 ASP 96 HB3 -0.18 0.03 -0.00 -0.04 2.70 2.51 1jnjA13 ARG 97 H -0.47 0.18 0.04 -0.55 8.46 7.67 1jnjA13 ARG 97 HA -0.19 0.03 0.30 -0.75 4.34 3.72 1jnjA13 ARG 97 HB2 -0.29 0.00 0.08 -0.04 1.90 1.66 1jnjA13 ARG 97 HB3 -0.13 0.02 0.19 -0.04 1.80 1.85 1jnjA13 ARG 97 HG2 0.06 -0.00 -0.03 -0.04 1.67 1.66 1jnjA13 ARG 97 HG3 0.15 -0.04 -0.11 -0.04 1.67 1.63 1jnjA13 ARG 97 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1jnjA13 ARG 97 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1jnjA13 ASP 98 H 0.07 0.52 0.27 -0.55 8.40 8.71 1jnjA13 ASP 98 HA 0.06 0.12 0.70 -0.75 4.63 4.75 1jnjA13 ASP 98 HB2 -0.02 0.00 -0.31 -0.04 2.71 2.34 1jnjA13 ASP 98 HB3 0.03 0.06 0.04 -0.04 2.70 2.78 1jnjA13 MET 99 H 0.15 0.15 -0.05 -0.55 8.47 8.17 1jnjA13 MET 99 HA 0.25 0.06 0.57 -0.75 4.52 4.64 1jnjA13 MET 99 HB2 0.14 0.22 -0.08 -0.04 2.15 2.38 1jnjA13 MET 99 HB3 0.22 -0.11 -0.31 -0.04 2.03 1.78 1jnjA13 MET 99 HG2 0.12 -0.06 -0.04 -0.04 2.63 2.61 1jnjA13 MET 99 HG3 0.08 0.01 -0.02 -0.04 2.56 2.60 1jnjA13 MET 99 HE3 0.07 -0.01 0.00 -0.04 2.10 2.13