============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 13.896 -0.162 2.324 -99.200 -91.000 PHE 10 1.000 3.889 1.601 -4.591 -99.200 -91.000 HIS 11 0.900 6.899 -4.960 -4.146 -99.200 -91.000 PHE 13 1.000 11.104 2.133 3.566 -99.200 -91.000 TYR 17 0.840 5.552 -2.942 9.721 -99.200 -91.000 TYR 21 0.840 1.932 -6.129 11.050 -99.200 -91.000 PHE 30 1.000 2.653 -12.641 3.070 -99.200 -91.000 HIS 32 0.900 -7.515 -13.617 0.768 -99.200 -91.000 HIS 33 0.900 -2.488 -6.635 -3.065 -99.200 -91.000 PHE 40 1.000 -0.592 -2.556 -10.046 -99.200 -91.000 TYR 43 0.840 12.164 0.376 -10.982 -99.200 -91.000 PHE 49 1.000 6.354 4.302 1.753 -99.200 -91.000 HIS 50 0.900 7.172 14.819 3.354 -99.200 -91.000 PHE 56 1.000 1.234 8.509 -5.876 -99.200 -91.000 TYR 60 0.840 -0.748 4.146 -8.132 -99.200 -91.000 TYR 63 0.840 -0.551 6.124 -14.151 -99.200 -91.000 TYR 85 0.840 6.353 1.048 5.638 -99.200 -91.000 TYR 94 0.840 10.371 12.098 7.086 -99.200 -91.000 PHE 100 1.000 -6.257 5.139 2.435 -99.200 -91.000 PHE 103 1.000 -9.800 8.344 -1.216 -99.200 -91.000 HIS 107 0.900 -21.642 7.157 8.989 -99.200 -91.000 HIS 108 0.900 -21.159 16.464 10.399 -99.200 -91.000 HIS 109 0.900 -25.343 13.476 4.404 -99.200 -91.000 HIS 110 0.900 -28.877 16.537 8.723 -99.200 -91.000 HIS 111 0.900 -21.469 23.705 7.718 -99.200 -91.000 HIS 112 0.900 -29.488 25.847 9.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA13 MET 1 HA -0.01 -0.03 0.14 -0.75 4.52 3.87 2keyA13 MET 1 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.19 2keyA13 MET 1 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.02 2keyA13 MET 1 HG2 -0.01 -0.02 -0.04 -0.04 2.63 2.52 2keyA13 MET 1 HG3 -0.01 0.01 -0.28 -0.04 2.56 2.24 2keyA13 MET 1 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 2keyA13 ASN 2 H -0.02 0.26 0.10 -0.55 8.53 8.33 2keyA13 ASN 2 HA -0.03 0.16 0.90 -0.75 4.76 5.05 2keyA13 ASN 2 HB2 -0.03 -0.01 0.00 -0.04 2.88 2.80 2keyA13 ASN 2 HB3 -0.05 0.06 0.10 -0.04 2.79 2.86 2keyA13 ASN 2 HD21 -0.05 0.02 0.01 -0.04 7.03 6.98 2keyA13 ASN 2 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.62 2keyA13 ASN 3 H -0.04 0.12 0.16 -0.55 8.53 8.22 2keyA13 ASN 3 HA -0.02 0.23 0.85 -0.75 4.76 5.06 2keyA13 ASN 3 HB2 -0.03 0.01 0.07 -0.04 2.88 2.89 2keyA13 ASN 3 HB3 -0.06 -0.02 0.07 -0.04 2.79 2.73 2keyA13 ASN 3 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 2keyA13 ASN 3 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2keyA13 PRO 4 HA -0.07 0.08 0.42 -0.51 4.44 4.36 2keyA13 PRO 4 HB2 0.08 -0.00 0.26 -0.04 2.28 2.57 2keyA13 PRO 4 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2keyA13 PRO 4 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 2keyA13 PRO 4 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 2keyA13 PRO 4 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 2keyA13 PRO 4 HD3 -0.00 0.22 0.25 -0.04 3.65 4.07 2keyA13 SER 5 H -0.24 0.65 0.09 -0.55 8.46 8.41 2keyA13 SER 5 HA -1.62 0.04 0.76 -0.75 4.49 2.91 2keyA13 SER 5 HB2 -0.25 0.07 -0.26 -0.04 3.95 3.47 2keyA13 SER 5 HB3 -0.25 0.03 -0.01 -0.04 3.93 3.66 2keyA13 ASP 6 H -1.21 0.18 0.08 -0.55 8.40 6.91 2keyA13 ASP 6 HA -0.24 0.27 0.77 -0.75 4.63 4.67 2keyA13 ASP 6 HB2 -0.18 0.02 0.02 -0.04 2.71 2.53 2keyA13 ASP 6 HB3 -0.12 -0.00 0.02 -0.04 2.70 2.56 2keyA13 PHE 7 H -1.25 0.06 -0.03 -0.55 8.34 6.57 2keyA13 PHE 7 HA -0.04 0.02 0.67 -0.75 4.62 4.52 2keyA13 PHE 7 HB2 -0.19 0.07 -0.07 -0.04 3.15 2.92 2keyA13 PHE 7 HB3 -0.13 -0.11 -0.35 -0.04 3.06 2.42 2keyA13 PHE 7 HD2 -0.38 0.07 -0.05 -0.04 7.28 6.88 2keyA13 PHE 7 HE2 -0.31 0.06 0.05 -0.04 7.38 7.14 2keyA13 PHE 7 HZ -0.22 0.21 0.11 -0.04 7.32 7.38 2keyA13 LYS 8 H 0.13 0.10 0.28 -0.55 8.42 8.37 2keyA13 LYS 8 HA 0.10 0.23 0.81 -0.75 4.32 4.70 2keyA13 LYS 8 HB2 0.27 -0.03 0.03 -0.04 1.87 2.09 2keyA13 LYS 8 HB3 0.19 0.05 0.07 -0.04 1.79 2.06 2keyA13 LYS 8 HG2 0.04 0.05 -0.19 -0.04 1.46 1.32 2keyA13 LYS 8 HG3 0.05 0.03 -0.11 -0.04 1.46 1.39 2keyA13 LYS 8 HD2 0.09 -0.03 -0.00 -0.04 1.69 1.71 2keyA13 LYS 8 HD3 0.06 0.01 -0.03 -0.04 1.68 1.68 2keyA13 LYS 8 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.87 2keyA13 LYS 8 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.86 2keyA13 SER 9 H 0.15 -0.09 0.21 -0.55 8.46 8.18 2keyA13 SER 9 HA 0.08 0.35 0.81 -0.75 4.49 4.97 2keyA13 SER 9 HB2 -0.05 -0.10 0.07 -0.04 3.95 3.83 2keyA13 SER 9 HB3 -0.09 0.02 0.25 -0.04 3.93 4.07 2keyA13 PHE 10 H 0.18 0.26 0.14 -0.55 8.34 8.38 2keyA13 PHE 10 HA 0.07 0.09 0.34 -0.75 4.62 4.36 2keyA13 PHE 10 HB2 -0.20 0.02 0.02 -0.04 3.15 2.95 2keyA13 PHE 10 HB3 -0.49 0.10 0.05 -0.04 3.06 2.68 2keyA13 PHE 10 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.20 2keyA13 PHE 10 HE2 0.12 0.08 -0.01 -0.04 7.38 7.53 2keyA13 PHE 10 HZ 0.26 0.07 -0.02 -0.04 7.32 7.60 2keyA13 HIS 11 H -0.87 0.12 -0.14 -0.55 8.41 6.97 2keyA13 HIS 11 HA -0.04 0.10 0.33 -0.75 4.63 4.27 2keyA13 HIS 11 HB2 -0.31 0.10 0.10 -0.04 3.26 3.10 2keyA13 HIS 11 HB3 -0.34 -0.08 0.09 -0.04 3.20 2.83 2keyA13 HIS 11 HD2 -0.00 -0.02 -0.17 -0.04 6.97 6.74 2keyA13 HIS 11 HE1 0.01 0.02 -0.05 -0.04 7.75 7.68 2keyA13 ASP 12 H 0.06 0.13 -0.40 -0.55 8.40 7.65 2keyA13 ASP 12 HA -0.12 0.15 0.29 -0.75 4.63 4.20 2keyA13 ASP 12 HB2 0.22 -0.05 0.19 -0.04 2.71 3.03 2keyA13 ASP 12 HB3 0.13 0.20 -0.03 -0.04 2.70 2.96 2keyA13 PHE 13 H 0.22 0.35 -0.08 -0.55 8.34 8.28 2keyA13 PHE 13 HA -0.47 0.06 0.43 -0.75 4.62 3.89 2keyA13 PHE 13 HB2 0.07 0.05 0.09 -0.04 3.15 3.31 2keyA13 PHE 13 HB3 -0.33 0.03 0.01 -0.04 3.06 2.73 2keyA13 PHE 13 HD2 -0.36 -0.04 0.04 -0.04 7.28 6.88 2keyA13 PHE 13 HE2 -0.25 0.02 0.01 -0.04 7.38 7.12 2keyA13 PHE 13 HZ -0.20 0.07 0.02 -0.04 7.32 7.16 2keyA13 VAL 14 H 0.01 0.53 -0.14 -0.55 8.24 8.10 2keyA13 VAL 14 HA -0.50 0.02 0.45 -0.75 4.13 3.34 2keyA13 VAL 14 HB 0.05 0.14 0.09 -0.04 2.12 2.35 2keyA13 VAL 14 HG13 0.17 -0.01 -0.08 -0.04 0.97 1.02 2keyA13 VAL 14 HG23 0.26 0.05 0.04 -0.04 0.95 1.26 2keyA13 ALA 15 H -0.09 0.38 -0.34 -0.55 8.40 7.80 2keyA13 ALA 15 HA 0.04 0.01 0.35 -0.75 4.34 4.00 2keyA13 ALA 15 HB3 -0.11 0.06 0.09 -0.04 1.41 1.41 2keyA13 SER 16 H 0.07 0.40 -0.24 -0.55 8.46 8.14 2keyA13 SER 16 HA 0.13 0.02 0.37 -0.75 4.49 4.26 2keyA13 SER 16 HB2 0.36 -0.04 0.13 -0.04 3.95 4.36 2keyA13 SER 16 HB3 0.15 0.15 0.16 -0.04 3.93 4.35 2keyA13 TYR 17 H 0.14 0.35 -0.25 -0.55 8.29 7.98 2keyA13 TYR 17 HA 0.10 0.09 0.54 -0.75 4.56 4.54 2keyA13 TYR 17 HB2 0.26 0.02 0.09 -0.04 3.06 3.38 2keyA13 TYR 17 HB3 0.13 0.08 0.17 -0.04 2.98 3.31 2keyA13 TYR 17 HD2 0.06 0.02 -0.05 -0.04 7.15 7.14 2keyA13 TYR 17 HE2 -0.42 0.02 -0.05 -0.04 6.85 6.35 2keyA13 MET 18 H 0.18 0.64 -0.00 -0.55 8.47 8.74 2keyA13 MET 18 HA 0.13 -0.02 0.27 -0.75 4.52 4.14 2keyA13 MET 18 HB2 0.24 0.05 0.06 -0.04 2.15 2.45 2keyA13 MET 18 HB3 0.19 0.04 0.05 -0.04 2.03 2.26 2keyA13 MET 18 HG2 0.42 0.01 -0.13 -0.04 2.63 2.88 2keyA13 MET 18 HG3 0.32 -0.04 -0.03 -0.04 2.56 2.76 2keyA13 MET 18 HE3 0.25 -0.00 -0.04 -0.04 2.10 2.27 2keyA13 LYS 19 H 0.08 0.60 -0.32 -0.55 8.42 8.22 2keyA13 LYS 19 HA 0.03 0.00 0.42 -0.75 4.32 4.01 2keyA13 LYS 19 HB2 0.05 0.17 0.11 -0.04 1.87 2.16 2keyA13 LYS 19 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 2keyA13 LYS 19 HG2 0.06 -0.08 0.03 -0.04 1.46 1.43 2keyA13 LYS 19 HG3 0.07 0.38 0.05 -0.04 1.46 1.92 2keyA13 LYS 19 HD2 0.06 0.03 0.03 -0.04 1.69 1.77 2keyA13 LYS 19 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 2keyA13 LYS 19 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.93 2keyA13 LYS 19 HE3 0.05 -0.03 -0.15 -0.04 2.99 2.82 2keyA13 THR 20 H -0.02 0.33 -0.16 -0.55 8.28 7.88 2keyA13 THR 20 HA -0.04 0.08 0.50 -0.75 4.39 4.17 2keyA13 THR 20 HB -0.07 0.09 0.10 -0.04 4.32 4.40 2keyA13 THR 20 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18 2keyA13 TYR 21 H -0.07 0.38 -0.21 -0.55 8.29 7.84 2keyA13 TYR 21 HA -0.19 0.05 0.31 -0.75 4.56 3.97 2keyA13 TYR 21 HB2 -0.82 0.11 0.00 -0.04 3.06 2.31 2keyA13 TYR 21 HB3 -0.21 -0.00 -0.00 -0.04 2.98 2.72 2keyA13 TYR 21 HD2 -0.05 0.01 -0.06 -0.04 7.15 7.01 2keyA13 TYR 21 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.84 2keyA13 SER 22 H -0.09 0.43 -0.53 -0.55 8.46 7.73 2keyA13 SER 22 HA -0.21 -0.03 0.36 -0.75 4.49 3.86 2keyA13 SER 22 HB2 -0.52 -0.08 0.07 -0.04 3.95 3.37 2keyA13 SER 22 HB3 -0.37 0.07 0.10 -0.04 3.93 3.68 2keyA13 ARG 23 H -0.16 0.35 -0.49 -0.55 8.46 7.61 2keyA13 ARG 23 HA -0.13 0.04 0.45 -0.75 4.34 3.95 2keyA13 ARG 23 HB2 -0.11 0.06 0.07 -0.04 1.90 1.88 2keyA13 ARG 23 HB3 -0.09 -0.05 0.05 -0.04 1.80 1.67 2keyA13 ARG 23 HG2 -0.08 -0.06 0.06 -0.04 1.67 1.55 2keyA13 ARG 23 HG3 -0.09 0.11 0.10 -0.04 1.67 1.75 2keyA13 ARG 23 HD2 -0.04 -0.06 0.03 -0.04 3.22 3.11 2keyA13 ARG 23 HD3 -0.04 -0.05 0.06 -0.04 3.22 3.15 2keyA13 ARG 24 H -0.32 0.50 -0.35 -0.55 8.46 7.73 2keyA13 ARG 24 HA -0.16 0.14 0.70 -0.75 4.34 4.26 2keyA13 ARG 24 HB2 -0.72 0.10 0.07 -0.04 1.90 1.31 2keyA13 ARG 24 HB3 -0.24 -0.06 0.15 -0.04 1.80 1.61 2keyA13 ARG 24 HG2 -0.12 0.01 -0.10 -0.04 1.67 1.42 2keyA13 ARG 24 HG3 -0.19 -0.01 -0.08 -0.04 1.67 1.35 2keyA13 ARG 24 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2keyA13 ARG 24 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 2keyA13 LEU 25 H -0.21 0.41 -0.51 -0.55 8.37 7.51 2keyA13 LEU 25 HA -0.09 0.07 0.95 -0.75 4.35 4.52 2keyA13 LEU 25 HB2 -0.15 0.03 0.07 -0.04 1.64 1.55 2keyA13 LEU 25 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 2keyA13 LEU 25 HG 0.06 -0.09 -0.01 -0.04 1.64 1.57 2keyA13 LEU 25 HD13 -0.12 0.06 -0.15 -0.04 0.93 0.68 2keyA13 LEU 25 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.99 2keyA13 GLU 26 H -0.04 0.12 0.12 -0.55 8.60 8.26 2keyA13 GLU 26 HA -0.04 0.17 0.54 -0.75 4.29 4.20 2keyA13 GLU 26 HB2 -0.02 0.12 0.16 -0.04 2.09 2.31 2keyA13 GLU 26 HB3 -0.02 -0.23 0.04 -0.04 1.99 1.74 2keyA13 GLU 26 HG2 -0.02 0.13 0.10 -0.04 2.34 2.50 2keyA13 GLU 26 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 2keyA13 ILE 27 H -0.03 0.18 0.19 -0.55 8.25 8.05 2keyA13 ILE 27 HA 0.04 0.17 0.36 -0.75 4.18 4.00 2keyA13 ILE 27 HB -0.00 -0.04 0.11 -0.04 1.89 1.92 2keyA13 ILE 27 HG12 -0.03 -0.02 0.15 -0.04 1.49 1.54 2keyA13 ILE 27 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 2keyA13 ILE 27 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 2keyA13 ILE 27 HD13 -0.05 0.04 0.01 -0.04 0.88 0.84 2keyA13 GLY 28 H -0.04 0.06 -0.17 -0.55 8.43 7.73 2keyA13 GLY 28 HA2 -0.18 0.10 0.33 -0.51 4.01 3.75 2keyA13 GLY 28 HA3 -0.17 0.07 0.27 -0.51 4.01 3.66 2keyA13 THR 29 H -0.09 0.09 -0.21 -0.55 8.28 7.52 2keyA13 THR 29 HA -0.13 0.07 0.34 -0.75 4.39 3.91 2keyA13 THR 29 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 2keyA13 THR 29 HG23 0.05 0.03 0.02 -0.04 1.22 1.28 2keyA13 PHE 30 H 0.13 0.41 -0.26 -0.55 8.34 8.06 2keyA13 PHE 30 HA 0.04 0.04 0.34 -0.75 4.62 4.29 2keyA13 PHE 30 HB2 -0.01 0.08 0.01 -0.04 3.15 3.19 2keyA13 PHE 30 HB3 -0.02 0.05 0.07 -0.04 3.06 3.13 2keyA13 PHE 30 HD2 0.03 -0.01 -0.08 -0.04 7.28 7.17 2keyA13 PHE 30 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.28 2keyA13 PHE 30 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 2keyA13 ARG 31 H 0.06 0.59 -0.20 -0.55 8.46 8.36 2keyA13 ARG 31 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 2keyA13 ARG 31 HB2 0.06 0.18 0.13 -0.04 1.90 2.24 2keyA13 ARG 31 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 2keyA13 ARG 31 HG2 0.05 -0.03 -0.01 -0.04 1.67 1.64 2keyA13 ARG 31 HG3 0.06 -0.03 0.05 -0.04 1.67 1.71 2keyA13 ARG 31 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 2keyA13 ARG 31 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 2keyA13 HIS 32 H -0.06 0.49 -0.21 -0.55 8.41 8.09 2keyA13 HIS 32 HA 0.04 -0.00 0.35 -0.75 4.63 4.26 2keyA13 HIS 32 HB2 0.06 0.18 0.14 -0.04 3.26 3.61 2keyA13 HIS 32 HB3 0.05 -0.06 -0.02 -0.04 3.20 3.13 2keyA13 HIS 32 HD2 0.03 -0.03 -0.05 -0.04 6.97 6.88 2keyA13 HIS 32 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2keyA13 HIS 33 H 0.13 0.37 -0.35 -0.55 8.41 8.01 2keyA13 HIS 33 HA 0.02 0.14 0.83 -0.75 4.63 4.87 2keyA13 HIS 33 HB2 0.05 -0.00 -0.09 -0.04 3.26 3.18 2keyA13 HIS 33 HB3 0.01 0.08 0.04 -0.04 3.20 3.29 2keyA13 HIS 33 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 2keyA13 HIS 33 HE1 0.06 0.02 0.10 -0.04 7.75 7.89 2keyA13 LYS 34 H -0.04 0.39 -0.40 -0.55 8.42 7.82 2keyA13 LYS 34 HA -0.36 0.10 0.31 -0.75 4.32 3.62 2keyA13 LYS 34 HB2 -0.16 0.08 0.30 -0.04 1.87 2.04 2keyA13 LYS 34 HB3 -0.08 -0.14 0.19 -0.04 1.79 1.71 2keyA13 LYS 34 HG2 -0.83 0.05 -0.04 -0.04 1.46 0.60 2keyA13 LYS 34 HG3 -0.08 -0.03 -0.05 -0.04 1.46 1.25 2keyA13 LYS 34 HD2 -0.03 -0.03 -0.13 -0.04 1.69 1.46 2keyA13 LYS 34 HD3 -0.13 -0.03 -0.19 -0.04 1.68 1.28 2keyA13 LYS 34 HE2 0.12 0.02 -0.05 -0.04 2.99 3.03 2keyA13 LYS 34 HE3 0.16 0.00 -0.05 -0.04 2.99 3.06 2keyA13 SER 35 H -0.05 0.23 0.05 -0.55 8.46 8.14 2keyA13 SER 35 HA -0.03 0.10 0.36 -0.75 4.49 4.16 2keyA13 SER 35 HB2 -0.00 0.03 0.04 -0.04 3.95 3.97 2keyA13 SER 35 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 2keyA13 CYS 36 H -0.08 0.10 -0.40 -0.55 8.50 7.57 2keyA13 CYS 36 HA -0.00 0.06 0.27 -0.75 4.58 4.15 2keyA13 CYS 36 HB2 -0.40 0.08 0.03 -0.04 2.97 2.64 2keyA13 CYS 36 HB3 -0.05 0.02 -0.03 -0.04 2.97 2.87 2keyA13 MET 37 H -0.41 0.51 -0.19 -0.55 8.47 7.84 2keyA13 MET 37 HA -0.06 -0.02 0.30 -0.75 4.52 3.99 2keyA13 MET 37 HB2 -0.25 0.34 0.20 -0.04 2.15 2.40 2keyA13 MET 37 HB3 0.11 0.00 -0.02 -0.04 2.03 2.07 2keyA13 MET 37 HG2 0.08 -0.00 0.07 -0.04 2.63 2.74 2keyA13 MET 37 HG3 0.13 0.00 0.02 -0.04 2.56 2.67 2keyA13 MET 37 HE3 0.38 -0.00 -0.04 -0.04 2.10 2.39 2keyA13 ARG 38 H -0.02 0.28 -0.40 -0.55 8.46 7.76 2keyA13 ARG 38 HA -0.26 0.02 0.48 -0.75 4.34 3.83 2keyA13 ARG 38 HB2 0.08 0.02 0.10 -0.04 1.90 2.06 2keyA13 ARG 38 HB3 -0.00 0.07 0.15 -0.04 1.80 1.97 2keyA13 ARG 38 HG2 -0.03 0.03 -0.12 -0.04 1.67 1.51 2keyA13 ARG 38 HG3 0.08 -0.04 0.03 -0.04 1.67 1.69 2keyA13 ARG 38 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 2keyA13 ARG 38 HD3 0.02 0.00 -0.02 -0.04 3.22 3.18 2keyA13 LYS 39 H -0.01 0.64 0.09 -0.55 8.42 8.58 2keyA13 LYS 39 HA -0.01 0.04 0.31 -0.75 4.32 3.90 2keyA13 LYS 39 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 2keyA13 LYS 39 HB3 0.05 0.01 0.06 -0.04 1.79 1.87 2keyA13 LYS 39 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 2keyA13 LYS 39 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.37 2keyA13 LYS 39 HD2 0.02 0.03 -0.17 -0.04 1.69 1.53 2keyA13 LYS 39 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2keyA13 LYS 39 HE2 0.07 -0.05 -0.07 -0.04 2.99 2.89 2keyA13 LYS 39 HE3 0.12 0.05 -0.22 -0.04 2.99 2.91 2keyA13 PHE 40 H 0.14 0.58 -0.29 -0.55 8.34 8.22 2keyA13 PHE 40 HA 0.02 0.04 0.26 -0.75 4.62 4.18 2keyA13 PHE 40 HB2 0.04 0.08 0.05 -0.04 3.15 3.28 2keyA13 PHE 40 HB3 0.05 0.03 -0.01 -0.04 3.06 3.08 2keyA13 PHE 40 HD2 0.15 0.00 -0.05 -0.04 7.28 7.34 2keyA13 PHE 40 HE2 0.21 0.02 -0.04 -0.04 7.38 7.53 2keyA13 PHE 40 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 2keyA13 LYS 41 H -0.05 0.42 -0.67 -0.55 8.42 7.56 2keyA13 LYS 41 HA -0.04 -0.08 0.54 -0.75 4.32 3.98 2keyA13 LYS 41 HB2 -0.37 0.03 0.17 -0.04 1.87 1.66 2keyA13 LYS 41 HB3 -0.22 0.21 0.27 -0.04 1.79 2.00 2keyA13 LYS 41 HG2 0.04 -0.03 -0.04 -0.04 1.46 1.40 2keyA13 LYS 41 HG3 -0.08 -0.11 0.09 -0.04 1.46 1.32 2keyA13 LYS 41 HD2 -0.14 -0.08 0.05 -0.04 1.69 1.48 2keyA13 LYS 41 HD3 -0.07 0.11 0.06 -0.04 1.68 1.73 2keyA13 LYS 41 HE2 0.42 0.07 -0.01 -0.04 2.99 3.44 2keyA13 LYS 41 HE3 0.13 -0.12 0.02 -0.04 2.99 2.98 2keyA13 GLU 42 H -0.15 0.54 0.37 -0.55 8.60 8.81 2keyA13 GLU 42 HA -0.03 0.20 0.63 -0.75 4.29 4.34 2keyA13 GLU 42 HB2 -0.08 -0.12 0.12 -0.04 2.09 1.96 2keyA13 GLU 42 HB3 -0.03 0.01 0.15 -0.04 1.99 2.07 2keyA13 GLU 42 HG2 -0.24 0.20 0.05 -0.04 2.34 2.31 2keyA13 GLU 42 HG3 -0.15 -0.01 0.07 -0.04 2.34 2.21 2keyA13 TYR 43 H 0.06 0.01 -0.32 -0.55 8.29 7.49 2keyA13 TYR 43 HA -0.01 -0.02 0.19 -0.75 4.56 3.97 2keyA13 TYR 43 HB2 -0.03 0.06 -0.32 -0.04 3.06 2.73 2keyA13 TYR 43 HB3 -0.01 0.19 0.04 -0.04 2.98 3.16 2keyA13 TYR 43 HD2 -0.01 0.00 -0.00 -0.04 7.15 7.10 2keyA13 TYR 43 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.73 2keyA13 CYS 44 H 0.05 -0.00 -0.36 -0.55 8.50 7.64 2keyA13 CYS 44 HA 0.03 0.16 0.40 -0.75 4.58 4.41 2keyA13 CYS 44 HB2 0.12 -0.07 0.03 -0.04 2.97 3.01 2keyA13 CYS 44 HB3 0.11 0.01 0.03 -0.04 2.97 3.08 2keyA13 GLU 45 H 0.03 0.07 -0.18 -0.55 8.60 7.97 2keyA13 GLU 45 HA -0.03 0.21 0.79 -0.75 4.29 4.50 2keyA13 GLU 45 HB2 0.09 0.10 -0.25 -0.04 2.09 1.98 2keyA13 GLU 45 HB3 0.20 -0.05 -0.01 -0.04 1.99 2.10 2keyA13 GLU 45 HG2 0.15 0.02 -0.03 -0.04 2.34 2.43 2keyA13 GLU 45 HG3 0.07 -0.22 -0.08 -0.04 2.34 2.07 2keyA13 GLY 46 H -0.06 0.23 0.00 -0.55 8.43 8.05 2keyA13 GLY 46 HA2 0.02 0.02 0.90 -0.51 4.01 4.45 2keyA13 GLY 46 HA3 -0.10 0.17 0.40 -0.51 4.01 3.96 2keyA13 LEU 47 H -0.02 0.06 -0.09 -0.55 8.37 7.77 2keyA13 LEU 47 HA -0.10 0.14 0.49 -0.75 4.35 4.12 2keyA13 LEU 47 HB2 -0.35 -0.00 0.10 -0.04 1.64 1.35 2keyA13 LEU 47 HB3 -0.19 0.01 0.07 -0.04 1.64 1.49 2keyA13 LEU 47 HG -1.51 0.03 -0.07 -0.04 1.64 0.04 2keyA13 LEU 47 HD13 -0.28 -0.03 -0.05 -0.04 0.93 0.53 2keyA13 LEU 47 HD23 -0.74 -0.01 -0.44 -0.04 0.89 -0.35 2keyA13 GLN 48 H -0.15 0.11 0.17 -0.55 8.47 8.05 2keyA13 GLN 48 HA -0.04 0.27 0.70 -0.75 4.36 4.52 2keyA13 GLN 48 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2keyA13 GLN 48 HB3 0.05 -0.06 0.10 -0.04 2.02 2.07 2keyA13 GLN 48 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 2keyA13 GLN 48 HG3 0.01 0.05 0.01 -0.04 2.39 2.42 2keyA13 GLN 48 HE21 0.03 0.05 -0.03 -0.04 6.97 6.97 2keyA13 GLN 48 HE22 0.09 0.06 -0.09 -0.04 7.69 7.72 2keyA13 PHE 49 H 0.22 0.25 0.14 -0.55 8.34 8.40 2keyA13 PHE 49 HA -0.08 0.09 0.17 -0.75 4.62 4.05 2keyA13 PHE 49 HB2 -0.04 0.04 0.09 -0.04 3.15 3.20 2keyA13 PHE 49 HB3 -0.04 0.05 0.04 -0.04 3.06 3.07 2keyA13 PHE 49 HD2 0.02 0.01 0.01 -0.04 7.28 7.29 2keyA13 PHE 49 HE2 0.20 0.01 -0.04 -0.04 7.38 7.51 2keyA13 PHE 49 HZ 0.04 0.09 0.06 -0.04 7.32 7.47 2keyA13 HIS 50 H 0.15 0.07 -0.22 -0.55 8.41 7.86 2keyA13 HIS 50 HA 0.09 0.20 0.61 -0.75 4.63 4.77 2keyA13 HIS 50 HB2 0.05 0.02 0.03 -0.04 3.26 3.32 2keyA13 HIS 50 HB3 0.01 -0.01 -0.04 -0.04 3.20 3.13 2keyA13 HIS 50 HD2 0.34 0.06 -0.02 -0.04 6.97 7.31 2keyA13 HIS 50 HE1 0.05 0.00 -0.00 -0.04 7.75 7.76 2keyA13 GLU 51 H -0.04 0.20 -0.40 -0.55 8.60 7.81 2keyA13 GLU 51 HA -0.09 0.17 0.61 -0.75 4.29 4.23 2keyA13 GLU 51 HB2 -0.26 0.08 0.05 -0.04 2.09 1.92 2keyA13 GLU 51 HB3 -0.14 -0.01 0.12 -0.04 1.99 1.92 2keyA13 GLU 51 HG2 0.01 0.08 -0.07 -0.04 2.34 2.31 2keyA13 GLU 51 HG3 -0.03 -0.11 -0.03 -0.04 2.34 2.13 2keyA13 LEU 52 H -0.16 0.13 -0.57 -0.55 8.37 7.22 2keyA13 LEU 52 HA -0.37 -0.02 0.45 -0.75 4.35 3.66 2keyA13 LEU 52 HB2 -0.28 -0.06 0.07 -0.04 1.64 1.33 2keyA13 LEU 52 HB3 -0.05 0.15 0.23 -0.04 1.64 1.93 2keyA13 LEU 52 HG -0.12 -0.02 -0.03 -0.04 1.64 1.43 2keyA13 LEU 52 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.73 2keyA13 LEU 52 HD23 -0.38 -0.01 -0.07 -0.04 0.89 0.39 2keyA13 THR 53 H -0.06 0.20 0.32 -0.55 8.28 8.18 2keyA13 THR 53 HA -0.07 0.30 0.89 -0.75 4.39 4.75 2keyA13 THR 53 HB -0.05 -0.14 0.16 -0.04 4.32 4.25 2keyA13 THR 53 HG23 -0.10 0.05 -0.25 -0.04 1.22 0.88 2keyA13 GLU 54 H -0.07 0.27 0.18 -0.55 8.60 8.44 2keyA13 GLU 54 HA -0.22 0.11 0.46 -0.75 4.29 3.87 2keyA13 GLU 54 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.12 2keyA13 GLU 54 HB3 -0.03 0.08 0.08 -0.04 1.99 2.07 2keyA13 GLU 54 HG2 0.01 0.03 0.09 -0.04 2.34 2.43 2keyA13 GLU 54 HG3 -0.05 0.20 0.28 -0.04 2.34 2.73 2keyA13 ASP 55 H -0.04 0.11 -0.13 -0.55 8.40 7.79 2keyA13 ASP 55 HA -0.04 0.12 0.38 -0.75 4.63 4.34 2keyA13 ASP 55 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 2keyA13 ASP 55 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 2keyA13 PHE 56 H 0.06 0.08 -0.22 -0.55 8.34 7.71 2keyA13 PHE 56 HA -0.09 0.07 0.40 -0.75 4.62 4.25 2keyA13 PHE 56 HB2 -0.13 0.12 0.19 -0.04 3.15 3.29 2keyA13 PHE 56 HB3 -0.17 0.01 0.20 -0.04 3.06 3.06 2keyA13 PHE 56 HD2 -0.21 0.03 -0.10 -0.04 7.28 6.95 2keyA13 PHE 56 HE2 -0.53 0.02 -0.06 -0.04 7.38 6.77 2keyA13 PHE 56 HZ -0.41 -0.01 -0.05 -0.04 7.32 6.81 2keyA13 LEU 57 H -0.06 0.57 -0.09 -0.55 8.37 8.25 2keyA13 LEU 57 HA -0.14 0.00 0.35 -0.75 4.35 3.80 2keyA13 LEU 57 HB2 -0.44 0.09 0.15 -0.04 1.64 1.40 2keyA13 LEU 57 HB3 -0.71 0.02 -0.06 -0.04 1.64 0.85 2keyA13 LEU 57 HG -0.54 -0.04 -0.10 -0.04 1.64 0.92 2keyA13 LEU 57 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.74 2keyA13 LEU 57 HD23 -0.03 0.05 -0.10 -0.04 0.89 0.77 2keyA13 ARG 58 H -0.24 0.61 -0.16 -0.55 8.46 8.12 2keyA13 ARG 58 HA -0.16 0.03 0.40 -0.75 4.34 3.87 2keyA13 ARG 58 HB2 -0.07 0.02 0.10 -0.04 1.90 1.91 2keyA13 ARG 58 HB3 -0.07 0.08 0.18 -0.04 1.80 1.95 2keyA13 ARG 58 HG2 0.04 -0.03 0.03 -0.04 1.67 1.66 2keyA13 ARG 58 HG3 0.05 0.00 -0.01 -0.04 1.67 1.67 2keyA13 ARG 58 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.11 2keyA13 ARG 58 HD3 -0.03 0.03 -0.56 -0.04 3.22 2.61 2keyA13 ASP 59 H -0.14 0.58 -0.06 -0.55 8.40 8.24 2keyA13 ASP 59 HA -0.06 0.06 0.46 -0.75 4.63 4.34 2keyA13 ASP 59 HB2 -0.08 0.03 0.12 -0.04 2.71 2.74 2keyA13 ASP 59 HB3 -0.20 0.04 0.15 -0.04 2.70 2.65 2keyA13 TYR 60 H -0.25 0.76 -0.04 -0.55 8.29 8.21 2keyA13 TYR 60 HA -0.21 -0.01 0.36 -0.75 4.56 3.94 2keyA13 TYR 60 HB2 -1.17 0.03 0.08 -0.04 3.06 1.96 2keyA13 TYR 60 HB3 -0.37 0.05 0.04 -0.04 2.98 2.65 2keyA13 TYR 60 HD2 -0.22 0.02 -0.10 -0.04 7.15 6.81 2keyA13 TYR 60 HE2 0.18 0.01 -0.06 -0.04 6.85 6.94 2keyA13 LEU 61 H -0.06 0.52 -0.31 -0.55 8.37 7.97 2keyA13 LEU 61 HA -0.03 -0.01 0.43 -0.75 4.35 4.00 2keyA13 LEU 61 HB2 -0.03 0.08 0.12 -0.04 1.64 1.77 2keyA13 LEU 61 HB3 -0.02 0.21 0.16 -0.04 1.64 1.95 2keyA13 LEU 61 HG 0.02 -0.02 -0.27 -0.04 1.64 1.32 2keyA13 LEU 61 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 2keyA13 LEU 61 HD23 0.13 0.00 -0.02 -0.04 0.89 0.95 2keyA13 ILE 62 H -0.04 0.38 -0.21 -0.55 8.25 7.84 2keyA13 ILE 62 HA -0.02 0.04 0.42 -0.75 4.18 3.86 2keyA13 ILE 62 HB -0.01 0.12 0.19 -0.04 1.89 2.14 2keyA13 ILE 62 HG12 -0.01 0.21 0.15 -0.04 1.49 1.81 2keyA13 ILE 62 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.20 2keyA13 ILE 62 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.81 2keyA13 ILE 62 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.81 2keyA13 TYR 63 H 0.01 0.73 0.02 -0.55 8.29 8.50 2keyA13 TYR 63 HA -0.10 -0.02 0.38 -0.75 4.56 4.07 2keyA13 TYR 63 HB2 -0.13 0.06 0.08 -0.04 3.06 3.03 2keyA13 TYR 63 HB3 -0.30 0.02 0.14 -0.04 2.98 2.80 2keyA13 TYR 63 HD2 -0.18 0.01 -0.08 -0.04 7.15 6.87 2keyA13 TYR 63 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 2keyA13 MET 64 H -0.21 0.71 -0.26 -0.55 8.47 8.16 2keyA13 MET 64 HA -0.15 0.02 0.33 -0.75 4.52 3.97 2keyA13 MET 64 HB2 -0.57 -0.02 0.08 -0.04 2.15 1.60 2keyA13 MET 64 HB3 -0.17 0.10 0.15 -0.04 2.03 2.07 2keyA13 MET 64 HG2 0.00 -0.04 -0.30 -0.04 2.63 2.26 2keyA13 MET 64 HG3 0.33 0.01 -0.07 -0.04 2.56 2.79 2keyA13 MET 64 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.08 2keyA13 LYS 65 H -0.08 0.49 -0.16 -0.55 8.42 8.12 2keyA13 LYS 65 HA -0.02 -0.04 0.31 -0.75 4.32 3.81 2keyA13 LYS 65 HB2 -0.02 0.01 -0.20 -0.04 1.87 1.62 2keyA13 LYS 65 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.70 2keyA13 LYS 65 HG2 -0.03 0.09 0.11 -0.04 1.46 1.59 2keyA13 LYS 65 HG3 -0.03 0.08 -0.25 -0.04 1.46 1.22 2keyA13 LYS 65 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.50 2keyA13 LYS 65 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.50 2keyA13 LYS 65 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2keyA13 LYS 65 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 2keyA13 LYS 66 H -0.10 0.51 -0.22 -0.55 8.42 8.06 2keyA13 LYS 66 HA -0.06 0.14 0.69 -0.75 4.32 4.33 2keyA13 LYS 66 HB2 -0.05 -0.04 0.07 -0.04 1.87 1.81 2keyA13 LYS 66 HB3 -0.08 -0.00 0.16 -0.04 1.79 1.82 2keyA13 LYS 66 HG2 -0.07 0.03 -0.24 -0.04 1.46 1.14 2keyA13 LYS 66 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2keyA13 LYS 66 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2keyA13 LYS 66 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2keyA13 LYS 66 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.89 2keyA13 LYS 66 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2keyA13 THR 67 H -0.25 0.30 0.19 -0.55 8.28 7.97 2keyA13 THR 67 HA -0.18 0.05 0.32 -0.75 4.39 3.83 2keyA13 THR 67 HB -1.05 0.11 0.12 -0.04 4.32 3.46 2keyA13 THR 67 HG23 -0.24 -0.01 0.03 -0.04 1.22 0.95 2keyA13 LEU 68 H -0.26 0.31 -0.15 -0.55 8.37 7.71 2keyA13 LEU 68 HA -0.14 0.12 0.72 -0.75 4.35 4.29 2keyA13 LEU 68 HB2 -0.03 0.30 0.11 -0.04 1.64 1.98 2keyA13 LEU 68 HB3 -0.08 -0.03 0.13 -0.04 1.64 1.61 2keyA13 LEU 68 HG -0.45 0.02 -0.10 -0.04 1.64 1.07 2keyA13 LEU 68 HD13 -0.04 -0.04 -0.01 -0.04 0.93 0.80 2keyA13 LEU 68 HD23 -0.15 0.01 -0.07 -0.04 0.89 0.63 2keyA13 CYS 69 H -0.09 0.05 -0.82 -0.55 8.50 7.09 2keyA13 CYS 69 HA -0.03 0.14 0.34 -0.75 4.58 4.27 2keyA13 CYS 69 HB2 -0.03 0.01 -0.12 -0.04 2.97 2.78 2keyA13 CYS 69 HB3 -0.01 0.15 0.06 -0.04 2.97 3.13 2keyA13 ASN 70 H -0.01 0.74 0.32 -0.55 8.53 9.02 2keyA13 ASN 70 HA 0.02 0.11 0.65 -0.75 4.76 4.79 2keyA13 ASN 70 HB2 0.02 -0.01 -0.28 -0.04 2.88 2.57 2keyA13 ASN 70 HB3 0.01 -0.23 0.08 -0.04 2.79 2.62 2keyA13 ASN 70 HD21 0.11 0.41 -0.48 -0.04 7.03 7.03 2keyA13 ASN 70 HD22 0.37 0.01 -0.23 -0.04 7.74 7.85 2keyA13 ALA 71 H 0.00 0.08 0.17 -0.55 8.40 8.11 2keyA13 ALA 71 HA -0.00 0.34 0.97 -0.75 4.34 4.89 2keyA13 ALA 71 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2keyA13 ASP 72 H 0.00 0.23 0.17 -0.55 8.40 8.25 2keyA13 ASP 72 HA 0.01 0.14 0.35 -0.75 4.63 4.37 2keyA13 ASP 72 HB2 0.01 -0.04 0.16 -0.04 2.71 2.79 2keyA13 ASP 72 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 2keyA13 SER 73 H 0.00 0.11 -0.05 -0.55 8.46 7.97 2keyA13 SER 73 HA 0.00 0.11 0.37 -0.75 4.49 4.22 2keyA13 SER 73 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 2keyA13 SER 73 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2keyA13 THR 74 H -0.01 0.02 -0.27 -0.55 8.28 7.48 2keyA13 THR 74 HA -0.02 0.08 0.32 -0.75 4.39 4.02 2keyA13 THR 74 HB -0.01 0.05 0.12 -0.04 4.32 4.44 2keyA13 THR 74 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.18 2keyA13 ALA 75 H -0.01 0.52 -0.22 -0.55 8.40 8.14 2keyA13 ALA 75 HA -0.05 0.04 0.31 -0.75 4.34 3.89 2keyA13 ALA 75 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2keyA13 GLN 76 H 0.01 0.64 -0.06 -0.55 8.47 8.52 2keyA13 GLN 76 HA 0.09 -0.00 0.38 -0.75 4.36 4.07 2keyA13 GLN 76 HB2 0.02 0.10 0.17 -0.04 2.15 2.40 2keyA13 GLN 76 HB3 0.05 -0.03 0.01 -0.04 2.02 2.01 2keyA13 GLN 76 HG2 0.06 0.09 0.07 -0.04 2.40 2.58 2keyA13 GLN 76 HG3 0.06 -0.04 -0.02 -0.04 2.39 2.35 2keyA13 GLN 76 HE21 0.10 -0.00 -0.03 -0.04 6.97 7.00 2keyA13 GLN 76 HE22 0.25 0.01 -0.03 -0.04 7.69 7.87 2keyA13 ARG 77 H -0.04 0.58 -0.18 -0.55 8.46 8.27 2keyA13 ARG 77 HA -0.11 0.02 0.40 -0.75 4.34 3.89 2keyA13 ARG 77 HB2 -0.13 0.11 0.08 -0.04 1.90 1.92 2keyA13 ARG 77 HB3 -0.24 -0.03 -0.00 -0.04 1.80 1.49 2keyA13 ARG 77 HG2 -0.06 -0.05 -0.00 -0.04 1.67 1.51 2keyA13 ARG 77 HG3 -0.05 0.28 0.09 -0.04 1.67 1.95 2keyA13 ARG 77 HD2 -0.04 -0.03 -0.13 -0.04 3.22 2.98 2keyA13 ARG 77 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.08 2keyA13 ASN 78 H -0.10 0.49 -0.23 -0.55 8.53 8.14 2keyA13 ASN 78 HA 0.01 0.05 0.54 -0.75 4.76 4.60 2keyA13 ASN 78 HB2 -0.04 0.17 0.20 -0.04 2.88 3.16 2keyA13 ASN 78 HB3 0.02 -0.08 -0.01 -0.04 2.79 2.69 2keyA13 ASN 78 HD21 -0.42 -0.05 -0.08 -0.04 7.03 6.44 2keyA13 ASN 78 HD22 -0.60 -0.02 -0.11 -0.04 7.74 6.97 2keyA13 LEU 79 H 0.06 0.62 -0.05 -0.55 8.37 8.45 2keyA13 LEU 79 HA 0.15 -0.01 0.34 -0.75 4.35 4.07 2keyA13 LEU 79 HB2 0.16 0.11 0.13 -0.04 1.64 2.01 2keyA13 LEU 79 HB3 0.24 -0.09 0.02 -0.04 1.64 1.77 2keyA13 LEU 79 HG 0.14 0.21 0.06 -0.04 1.64 2.01 2keyA13 LEU 79 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.88 2keyA13 LEU 79 HD23 0.20 -0.03 -0.06 -0.04 0.89 0.96 2keyA13 SER 80 H 0.04 0.63 -0.19 -0.55 8.46 8.39 2keyA13 SER 80 HA -0.05 -0.03 0.35 -0.75 4.49 4.02 2keyA13 SER 80 HB2 -0.03 -0.04 0.05 -0.04 3.95 3.88 2keyA13 SER 80 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 2keyA13 THR 81 H 0.05 0.37 -0.58 -0.55 8.28 7.58 2keyA13 THR 81 HA 0.12 0.09 0.59 -0.75 4.39 4.44 2keyA13 THR 81 HB 0.26 0.13 0.11 -0.04 4.32 4.78 2keyA13 THR 81 HG23 0.24 -0.02 -0.02 -0.04 1.22 1.38 2keyA13 ILE 82 H 0.16 0.36 -0.19 -0.55 8.25 8.04 2keyA13 ILE 82 HA 0.27 0.04 0.38 -0.75 4.18 4.12 2keyA13 ILE 82 HB 0.16 0.15 0.15 -0.04 1.89 2.32 2keyA13 ILE 82 HG12 0.36 -0.06 -0.03 -0.04 1.49 1.72 2keyA13 ILE 82 HG13 0.23 0.21 0.11 -0.04 1.21 1.72 2keyA13 ILE 82 HG23 0.15 -0.03 -0.06 -0.04 0.93 0.94 2keyA13 ILE 82 HD13 -0.10 -0.02 -0.04 -0.04 0.88 0.68 2keyA13 LYS 83 H 0.09 0.46 -0.12 -0.55 8.42 8.30 2keyA13 LYS 83 HA 0.09 -0.04 0.31 -0.75 4.32 3.92 2keyA13 LYS 83 HB2 -0.33 -0.04 0.03 -0.04 1.87 1.50 2keyA13 LYS 83 HB3 -0.31 0.02 0.06 -0.04 1.79 1.51 2keyA13 LYS 83 HG2 -0.45 -0.03 0.02 -0.04 1.46 0.96 2keyA13 LYS 83 HG3 -0.10 0.26 0.03 -0.04 1.46 1.62 2keyA13 LYS 83 HD2 -0.09 -0.00 -0.54 -0.04 1.69 1.01 2keyA13 LYS 83 HD3 -0.26 -0.05 -0.11 -0.04 1.68 1.22 2keyA13 LYS 83 HE2 -0.13 -0.05 0.00 -0.04 2.99 2.77 2keyA13 LYS 83 HE3 -0.04 0.20 0.03 -0.04 2.99 3.14 2keyA13 ILE 84 H 0.06 0.30 -0.61 -0.55 8.25 7.45 2keyA13 ILE 84 HA 0.00 0.06 0.41 -0.75 4.18 3.90 2keyA13 ILE 84 HB 0.15 0.14 0.11 -0.04 1.89 2.25 2keyA13 ILE 84 HG12 0.07 -0.05 0.03 -0.04 1.49 1.50 2keyA13 ILE 84 HG13 0.06 0.21 0.13 -0.04 1.21 1.57 2keyA13 ILE 84 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 2keyA13 ILE 84 HD13 0.15 -0.01 0.03 -0.04 0.88 1.01 2keyA13 TYR 85 H 0.17 0.34 -0.11 -0.55 8.29 8.14 2keyA13 TYR 85 HA -0.31 0.11 0.53 -0.75 4.56 4.13 2keyA13 TYR 85 HB2 0.00 0.03 0.13 -0.04 3.06 3.19 2keyA13 TYR 85 HB3 0.02 0.05 0.12 -0.04 2.98 3.13 2keyA13 TYR 85 HD2 -0.53 0.00 -0.07 -0.04 7.15 6.51 2keyA13 TYR 85 HE2 -1.14 -0.00 -0.04 -0.04 6.85 5.62 2keyA13 VAL 86 H 0.10 0.69 -0.01 -0.55 8.24 8.46 2keyA13 VAL 86 HA -0.12 0.00 0.41 -0.75 4.13 3.67 2keyA13 VAL 86 HB 0.08 0.00 0.10 -0.04 2.12 2.27 2keyA13 VAL 86 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 2keyA13 VAL 86 HG23 0.25 0.04 -0.05 -0.04 0.95 1.15 2keyA13 SER 87 H -0.08 0.76 -0.21 -0.55 8.46 8.38 2keyA13 SER 87 HA -0.09 -0.02 0.38 -0.75 4.49 4.01 2keyA13 SER 87 HB2 -0.08 0.29 0.23 -0.04 3.95 4.34 2keyA13 SER 87 HB3 -0.08 -0.01 -0.01 -0.04 3.93 3.78 2keyA13 ALA 88 H -0.33 0.34 -0.36 -0.55 8.40 7.51 2keyA13 ALA 88 HA -0.30 0.07 0.57 -0.75 4.34 3.93 2keyA13 ALA 88 HB3 -0.77 0.03 0.11 -0.04 1.41 0.74 2keyA13 ALA 89 H -0.60 0.58 -0.21 -0.55 8.40 7.63 2keyA13 ALA 89 HA -0.55 0.09 0.28 -0.75 4.34 3.40 2keyA13 ALA 89 HB3 -0.59 -0.00 0.11 -0.04 1.41 0.89 2keyA13 ILE 90 H -0.23 0.30 -0.55 -0.55 8.25 7.22 2keyA13 ILE 90 HA -0.11 0.55 0.62 -0.75 4.18 4.48 2keyA13 ILE 90 HB -0.10 0.16 0.02 -0.04 1.89 1.92 2keyA13 ILE 90 HG12 -0.06 -0.16 -0.62 -0.04 1.49 0.60 2keyA13 ILE 90 HG13 -0.10 0.24 -0.11 -0.04 1.21 1.20 2keyA13 ILE 90 HG23 -0.06 -0.02 -0.02 -0.04 0.93 0.80 2keyA13 ILE 90 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.61 2keyA13 LYS 91 H -0.19 0.17 -0.42 -0.55 8.42 7.43 2keyA13 LYS 91 HA -0.08 0.07 0.46 -0.75 4.32 4.01 2keyA13 LYS 91 HB2 -0.15 0.12 0.19 -0.04 1.87 1.99 2keyA13 LYS 91 HB3 -0.08 -0.04 0.03 -0.04 1.79 1.66 2keyA13 LYS 91 HG2 -0.11 0.17 0.11 -0.04 1.46 1.58 2keyA13 LYS 91 HG3 -0.08 -0.05 0.04 -0.04 1.46 1.33 2keyA13 LYS 91 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.61 2keyA13 LYS 91 HD3 -0.06 0.03 -0.08 -0.04 1.68 1.52 2keyA13 LYS 91 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2keyA13 LYS 91 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2keyA13 LYS 92 H -0.20 0.49 -0.09 -0.55 8.42 8.07 2keyA13 LYS 92 HA -0.08 0.14 0.46 -0.75 4.32 4.09 2keyA13 LYS 92 HB2 -0.04 -0.02 0.15 -0.04 1.87 1.91 2keyA13 LYS 92 HB3 -0.05 0.09 -0.05 -0.04 1.79 1.74 2keyA13 LYS 92 HG2 -0.10 -0.03 -0.08 -0.04 1.46 1.20 2keyA13 LYS 92 HG3 -0.13 -0.00 0.10 -0.04 1.46 1.38 2keyA13 LYS 92 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2keyA13 LYS 92 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 2keyA13 LYS 92 HE2 0.06 -0.01 -0.01 -0.04 2.99 3.00 2keyA13 LYS 92 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 2keyA13 GLY 93 H -0.12 0.28 -0.21 -0.55 8.43 7.82 2keyA13 GLY 93 HA2 -0.13 0.14 0.77 -0.51 4.01 4.28 2keyA13 GLY 93 HA3 -0.26 -0.14 0.50 -0.51 4.01 3.61 2keyA13 TYR 94 H -0.07 0.27 0.30 -0.55 8.29 8.23 2keyA13 TYR 94 HA -0.04 0.14 0.63 -0.75 4.56 4.53 2keyA13 TYR 94 HB2 -0.05 0.08 -0.37 -0.04 3.06 2.68 2keyA13 TYR 94 HB3 -0.02 -0.11 -0.11 -0.04 2.98 2.71 2keyA13 TYR 94 HD2 0.08 0.04 -0.05 -0.04 7.15 7.19 2keyA13 TYR 94 HE2 -0.16 -0.01 0.01 -0.04 6.85 6.65 2keyA13 MET 95 H -0.02 -0.07 0.09 -0.55 8.47 7.92 2keyA13 MET 95 HA 0.04 0.08 0.52 -0.75 4.52 4.40 2keyA13 MET 95 HB2 -0.07 0.02 -0.16 -0.04 2.15 1.90 2keyA13 MET 95 HB3 -0.02 0.01 -0.06 -0.04 2.03 1.92 2keyA13 MET 95 HG2 0.09 0.07 -0.06 -0.04 2.63 2.70 2keyA13 MET 95 HG3 0.04 -0.12 -0.04 -0.04 2.56 2.39 2keyA13 MET 95 HE3 0.01 0.01 0.06 -0.04 2.10 2.14 2keyA13 GLU 96 H -0.04 -0.00 0.18 -0.55 8.60 8.20 2keyA13 GLU 96 HA -0.06 0.31 0.96 -0.75 4.29 4.75 2keyA13 GLU 96 HB2 -0.07 0.08 -0.05 -0.04 2.09 2.02 2keyA13 GLU 96 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 2keyA13 GLU 96 HG2 -0.03 -0.04 -0.07 -0.04 2.34 2.16 2keyA13 GLU 96 HG3 -0.05 0.09 0.07 -0.04 2.34 2.41 2keyA13 ASN 97 H -0.03 0.02 0.18 -0.55 8.53 8.15 2keyA13 ASN 97 HA -0.01 0.21 1.00 -0.75 4.76 5.21 2keyA13 ASN 97 HB2 -0.02 -0.04 0.13 -0.04 2.88 2.91 2keyA13 ASN 97 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 2keyA13 ASN 97 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.95 2keyA13 ASN 97 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.69 2keyA13 ASP 98 H 0.02 0.19 0.09 -0.55 8.40 8.15 2keyA13 ASP 98 HA 0.04 0.21 0.52 -0.75 4.63 4.64 2keyA13 ASP 98 HB2 0.18 -0.09 -0.00 -0.04 2.71 2.76 2keyA13 ASP 98 HB3 0.05 0.12 -0.05 -0.04 2.70 2.78 2keyA13 PRO 99 HA -0.04 0.02 0.36 -0.51 4.44 4.27 2keyA13 PRO 99 HB2 -0.35 0.05 -0.18 -0.04 2.28 1.77 2keyA13 PRO 99 HB3 -0.11 -0.11 -0.29 -0.04 2.02 1.47 2keyA13 PRO 99 HG2 0.05 0.03 -0.03 -0.04 2.03 2.04 2keyA13 PRO 99 HG3 -0.02 0.09 -0.12 -0.04 2.03 1.94 2keyA13 PRO 99 HD2 0.16 0.08 0.17 -0.04 3.68 4.04 2keyA13 PRO 99 HD3 0.03 0.36 0.19 -0.04 3.65 4.18 2keyA13 PHE 100 H 0.30 0.12 -0.45 -0.55 8.34 7.75 2keyA13 PHE 100 HA 0.20 0.16 0.46 -0.75 4.62 4.70 2keyA13 PHE 100 HB2 0.06 -0.02 -0.05 -0.04 3.15 3.10 2keyA13 PHE 100 HB3 0.10 0.10 0.05 -0.04 3.06 3.28 2keyA13 PHE 100 HD2 0.13 0.04 -0.00 -0.04 7.28 7.41 2keyA13 PHE 100 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.38 2keyA13 PHE 100 HZ 0.03 -0.00 -0.13 -0.04 7.32 7.18 2keyA13 LYS 101 H 0.12 0.32 -0.56 -0.55 8.42 7.75 2keyA13 LYS 101 HA 0.09 0.07 0.39 -0.75 4.32 4.12 2keyA13 LYS 101 HB2 0.06 0.22 0.13 -0.04 1.87 2.24 2keyA13 LYS 101 HB3 0.04 -0.07 0.02 -0.04 1.79 1.75 2keyA13 LYS 101 HG2 0.04 -0.00 0.04 -0.04 1.46 1.49 2keyA13 LYS 101 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2keyA13 LYS 101 HD2 0.04 0.03 -0.15 -0.04 1.69 1.57 2keyA13 LYS 101 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 2keyA13 LYS 101 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2keyA13 LYS 101 HE3 0.03 -0.01 -0.31 -0.04 2.99 2.66 2keyA13 ASP 102 H 0.07 0.11 -0.17 -0.55 8.40 7.86 2keyA13 ASP 102 HA 0.05 0.22 0.65 -0.75 4.63 4.80 2keyA13 ASP 102 HB2 0.03 -0.01 -0.00 -0.04 2.71 2.69 2keyA13 ASP 102 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 2keyA13 PHE 103 H 0.16 0.07 -0.20 -0.55 8.34 7.81 2keyA13 PHE 103 HA -0.03 0.10 0.43 -0.75 4.62 4.36 2keyA13 PHE 103 HB2 -0.16 -0.00 0.13 -0.04 3.15 3.07 2keyA13 PHE 103 HB3 -0.23 -0.08 0.18 -0.04 3.06 2.90 2keyA13 PHE 103 HD2 -0.12 -0.02 -0.00 -0.04 7.28 7.10 2keyA13 PHE 103 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 2keyA13 PHE 103 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.19 2keyA13 GLY 104 H -0.09 0.65 0.15 -0.55 8.43 8.60 2keyA13 GLY 104 HA2 -0.20 -0.02 0.16 -0.51 4.01 3.44 2keyA13 GLY 104 HA3 -0.02 0.04 0.62 -0.51 4.01 4.13 2keyA13 LEU 105 H 0.01 0.12 0.04 -0.55 8.37 8.00 2keyA13 LEU 105 HA 0.04 -0.04 0.39 -0.75 4.35 3.98 2keyA13 LEU 105 HB2 0.02 0.21 0.19 -0.04 1.64 2.02 2keyA13 LEU 105 HB3 0.05 0.03 0.19 -0.04 1.64 1.88 2keyA13 LEU 105 HG 0.04 0.02 -0.18 -0.04 1.64 1.48 2keyA13 LEU 105 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 2keyA13 LEU 105 HD23 0.04 -0.01 0.05 -0.04 0.89 0.93 2keyA13 GLU 106 H -0.03 0.08 0.00 -0.55 8.60 8.10 2keyA13 GLU 106 HA -0.06 0.27 0.71 -0.75 4.29 4.46 2keyA13 GLU 106 HB2 -0.21 -0.00 0.20 -0.04 2.09 2.04 2keyA13 GLU 106 HB3 -0.10 0.04 0.01 -0.04 1.99 1.90 2keyA13 GLU 106 HG2 -0.09 0.01 0.01 -0.04 2.34 2.23 2keyA13 GLU 106 HG3 -0.06 -0.06 -0.02 -0.04 2.34 2.15 2keyA13 HIS 107 H 0.06 0.33 -0.54 -0.55 8.41 7.71 2keyA13 HIS 107 HA -0.04 0.11 0.62 -0.75 4.63 4.56 2keyA13 HIS 107 HB2 0.02 -0.05 -0.10 -0.04 3.26 3.09 2keyA13 HIS 107 HB3 0.02 -0.02 -0.00 -0.04 3.20 3.15 2keyA13 HIS 107 HD2 -0.03 -0.06 0.10 -0.04 6.97 6.93 2keyA13 HIS 107 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.66 2keyA13 HIS 108 H 0.07 0.09 0.05 -0.55 8.41 8.08 2keyA13 HIS 108 HA -0.00 -0.06 0.38 -0.75 4.63 4.19 2keyA13 HIS 108 HB2 0.03 -0.03 -0.10 -0.04 3.26 3.12 2keyA13 HIS 108 HB3 0.05 0.28 0.09 -0.04 3.20 3.58 2keyA13 HIS 108 HD2 0.04 0.00 -0.00 -0.04 6.97 6.96 2keyA13 HIS 108 HE1 0.13 0.01 -0.07 -0.04 7.75 7.78 2keyA13 HIS 109 H -0.23 0.10 -0.02 -0.55 8.41 7.71 2keyA13 HIS 109 HA -0.16 0.20 0.45 -0.75 4.63 4.36 2keyA13 HIS 109 HB2 -0.08 0.00 0.18 -0.04 3.26 3.32 2keyA13 HIS 109 HB3 -0.04 0.16 -0.02 -0.04 3.20 3.26 2keyA13 HIS 109 HD2 -0.19 0.00 -0.04 -0.04 6.97 6.70 2keyA13 HIS 109 HE1 -0.00 0.03 -0.07 -0.04 7.75 7.66 2keyA13 HIS 110 H -0.29 0.16 -0.14 -0.55 8.41 7.59 2keyA13 HIS 110 HA 0.03 0.27 0.82 -0.75 4.63 5.00 2keyA13 HIS 110 HB2 -0.06 -0.04 0.14 -0.04 3.26 3.26 2keyA13 HIS 110 HB3 -0.01 0.01 0.15 -0.04 3.20 3.32 2keyA13 HIS 110 HD2 -0.03 -0.17 -0.16 -0.04 6.97 6.56 2keyA13 HIS 110 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2keyA13 HIS 111 H 0.09 0.25 -0.27 -0.55 8.41 7.93 2keyA13 HIS 111 HA 0.07 0.10 0.83 -0.75 4.63 4.87 2keyA13 HIS 111 HB2 0.01 -0.02 0.01 -0.04 3.26 3.22 2keyA13 HIS 111 HB3 0.01 0.04 0.15 -0.04 3.20 3.36 2keyA13 HIS 111 HD2 0.11 -0.00 -0.02 -0.04 6.97 7.01 2keyA13 HIS 111 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 2keyA13 HIS 112 H 0.00 0.21 -0.01 -0.55 8.41 8.07 2keyA13 HIS 112 HA 0.00 0.21 0.53 -0.75 4.63 4.62 2keyA13 HIS 112 HB2 0.02 0.01 -0.07 -0.04 3.26 3.18 2keyA13 HIS 112 HB3 -0.03 0.02 0.06 -0.04 3.20 3.20 2keyA13 HIS 112 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 2keyA13 HIS 112 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71