============================================================================= 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 13.117 -1.719 5.134 -99.200 -91.000 PHE 10 1.000 5.778 2.284 -3.450 -99.200 -91.000 HIS 11 0.900 9.995 -0.947 -4.732 -99.200 -91.000 PHE 13 1.000 8.221 0.189 6.202 -99.200 -91.000 TYR 17 0.840 5.088 -3.086 9.361 -99.200 -91.000 TYR 21 0.840 1.885 -7.224 8.475 -99.200 -91.000 PHE 30 1.000 3.274 -14.112 2.716 -99.200 -91.000 HIS 32 0.900 -6.786 -14.450 -1.814 -99.200 -91.000 HIS 33 0.900 -1.914 -9.314 1.067 -99.200 -91.000 PHE 40 1.000 4.872 0.356 -9.085 -99.200 -91.000 TYR 43 0.840 8.563 3.328 -10.453 -99.200 -91.000 PHE 49 1.000 9.992 12.242 4.626 -99.200 -91.000 HIS 50 0.900 8.539 16.237 -0.336 -99.200 -91.000 PHE 56 1.000 1.771 6.758 -5.888 -99.200 -91.000 TYR 60 0.840 -1.648 2.421 -8.254 -99.200 -91.000 TYR 63 0.840 -2.534 3.305 -14.543 -99.200 -91.000 TYR 85 0.840 6.321 3.694 2.800 -99.200 -91.000 TYR 94 0.840 10.794 12.509 8.838 -99.200 -91.000 PHE 100 1.000 -5.902 7.679 6.111 -99.200 -91.000 PHE 103 1.000 -8.224 8.482 -1.934 -99.200 -91.000 HIS 107 0.900 -11.638 21.458 5.679 -99.200 -91.000 HIS 108 0.900 -2.968 20.894 3.039 -99.200 -91.000 HIS 109 0.900 -7.013 27.350 1.283 -99.200 -91.000 HIS 110 0.900 -6.378 25.137 10.638 -99.200 -91.000 HIS 111 0.900 1.352 26.033 6.487 -99.200 -91.000 HIS 112 0.900 -2.510 32.748 4.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keyA6 MET 1 HA 0.02 0.01 0.16 -0.75 4.52 3.95 2keyA6 MET 1 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 2keyA6 MET 1 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 2keyA6 MET 1 HG2 0.02 0.02 -0.22 -0.04 2.63 2.40 2keyA6 MET 1 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.50 2keyA6 MET 1 HE3 0.02 0.00 -0.05 -0.04 2.10 2.03 2keyA6 ASN 2 H 0.04 0.26 0.10 -0.55 8.53 8.39 2keyA6 ASN 2 HA 0.04 0.15 0.51 -0.75 4.76 4.70 2keyA6 ASN 2 HB2 0.07 -0.00 0.06 -0.04 2.88 2.97 2keyA6 ASN 2 HB3 0.06 -0.02 0.14 -0.04 2.79 2.93 2keyA6 ASN 2 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 2keyA6 ASN 2 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.69 2keyA6 ASN 3 H 0.05 0.10 -0.33 -0.55 8.53 7.80 2keyA6 ASN 3 HA 0.13 0.19 0.78 -0.75 4.76 5.11 2keyA6 ASN 3 HB2 0.13 0.03 0.01 -0.04 2.88 3.01 2keyA6 ASN 3 HB3 0.06 0.04 0.04 -0.04 2.79 2.88 2keyA6 ASN 3 HD21 0.25 0.07 0.01 -0.04 7.03 7.31 2keyA6 ASN 3 HD22 0.53 -0.04 0.01 -0.04 7.74 8.20 2keyA6 PRO 4 HA -0.04 0.18 0.46 -0.51 4.44 4.53 2keyA6 PRO 4 HB2 -0.18 -0.18 -0.01 -0.04 2.28 1.87 2keyA6 PRO 4 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 2keyA6 PRO 4 HG2 0.30 0.01 0.08 -0.04 2.03 2.37 2keyA6 PRO 4 HG3 0.09 0.13 0.06 -0.04 2.03 2.27 2keyA6 PRO 4 HD2 0.30 -0.03 0.23 -0.04 3.68 4.14 2keyA6 PRO 4 HD3 0.16 0.33 0.29 -0.04 3.65 4.39 2keyA6 SER 5 H -0.46 0.10 -0.14 -0.55 8.46 7.41 2keyA6 SER 5 HA -0.36 0.01 0.24 -0.75 4.49 3.62 2keyA6 SER 5 HB2 -0.11 0.22 -0.15 -0.04 3.95 3.87 2keyA6 SER 5 HB3 -0.09 -0.02 0.10 -0.04 3.93 3.87 2keyA6 ASP 6 H -0.66 -0.01 -0.48 -0.55 8.40 6.70 2keyA6 ASP 6 HA -0.13 0.24 0.69 -0.75 4.63 4.67 2keyA6 ASP 6 HB2 -0.11 0.13 -0.07 -0.04 2.71 2.62 2keyA6 ASP 6 HB3 -0.07 -0.05 -0.05 -0.04 2.70 2.49 2keyA6 PHE 7 H -0.89 0.01 -0.25 -0.55 8.34 6.65 2keyA6 PHE 7 HA 0.02 0.19 0.92 -0.75 4.62 4.99 2keyA6 PHE 7 HB2 0.09 -0.03 -0.18 -0.04 3.15 3.00 2keyA6 PHE 7 HB3 0.03 0.06 -0.13 -0.04 3.06 2.98 2keyA6 PHE 7 HD2 0.17 0.06 -0.10 -0.04 7.28 7.37 2keyA6 PHE 7 HE2 0.17 0.08 0.01 -0.04 7.38 7.60 2keyA6 PHE 7 HZ -0.02 0.08 0.06 -0.04 7.32 7.40 2keyA6 LYS 8 H 0.10 0.14 0.16 -0.55 8.42 8.27 2keyA6 LYS 8 HA 0.08 0.20 0.60 -0.75 4.32 4.45 2keyA6 LYS 8 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.82 2keyA6 LYS 8 HB3 0.03 0.10 0.01 -0.04 1.79 1.88 2keyA6 LYS 8 HG2 0.00 -0.12 0.18 -0.04 1.46 1.48 2keyA6 LYS 8 HG3 -0.03 -0.05 -0.09 -0.04 1.46 1.25 2keyA6 LYS 8 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2keyA6 LYS 8 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 2keyA6 LYS 8 HE2 0.06 0.18 0.06 -0.04 2.99 3.24 2keyA6 LYS 8 HE3 0.04 0.03 0.06 -0.04 2.99 3.08 2keyA6 SER 9 H -0.06 0.03 0.10 -0.55 8.46 7.98 2keyA6 SER 9 HA -0.05 0.30 0.86 -0.75 4.49 4.85 2keyA6 SER 9 HB2 -0.80 0.08 0.02 -0.04 3.95 3.22 2keyA6 SER 9 HB3 -0.32 -0.15 0.20 -0.04 3.93 3.62 2keyA6 PHE 10 H -0.05 0.26 0.25 -0.55 8.34 8.24 2keyA6 PHE 10 HA -0.99 0.09 0.42 -0.75 4.62 3.39 2keyA6 PHE 10 HB2 -0.64 0.03 0.09 -0.04 3.15 2.59 2keyA6 PHE 10 HB3 -1.18 0.12 0.16 -0.04 3.06 2.12 2keyA6 PHE 10 HD2 -0.19 0.01 0.05 -0.04 7.28 7.11 2keyA6 PHE 10 HE2 -0.07 0.03 -0.08 -0.04 7.38 7.22 2keyA6 PHE 10 HZ 0.12 0.09 -0.02 -0.04 7.32 7.46 2keyA6 HIS 11 H -1.38 0.13 -0.11 -0.55 8.41 6.51 2keyA6 HIS 11 HA -0.19 0.08 0.30 -0.75 4.63 4.06 2keyA6 HIS 11 HB2 -0.14 0.10 -0.00 -0.04 3.26 3.18 2keyA6 HIS 11 HB3 -0.51 0.01 0.05 -0.04 3.20 2.71 2keyA6 HIS 11 HD2 -0.62 -0.13 0.08 -0.04 6.97 6.26 2keyA6 HIS 11 HE1 -0.05 0.04 -0.01 -0.04 7.75 7.68 2keyA6 ASP 12 H -0.53 0.06 -0.49 -0.55 8.40 6.90 2keyA6 ASP 12 HA 0.01 0.20 0.66 -0.75 4.63 4.74 2keyA6 ASP 12 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 2keyA6 ASP 12 HB3 0.13 0.07 0.06 -0.04 2.70 2.91 2keyA6 PHE 13 H -0.04 0.55 0.03 -0.55 8.34 8.33 2keyA6 PHE 13 HA -1.22 0.04 0.39 -0.75 4.62 3.07 2keyA6 PHE 13 HB2 0.01 0.04 -0.00 -0.04 3.15 3.16 2keyA6 PHE 13 HB3 0.04 -0.00 0.17 -0.04 3.06 3.23 2keyA6 PHE 13 HD2 0.16 -0.01 -0.13 -0.04 7.28 7.27 2keyA6 PHE 13 HE2 -0.15 0.05 -0.05 -0.04 7.38 7.18 2keyA6 PHE 13 HZ -0.37 0.07 -0.05 -0.04 7.32 6.92 2keyA6 VAL 14 H 0.14 0.77 0.04 -0.55 8.24 8.63 2keyA6 VAL 14 HA 0.20 0.01 0.33 -0.75 4.13 3.91 2keyA6 VAL 14 HB 0.12 0.05 0.03 -0.04 2.12 2.29 2keyA6 VAL 14 HG13 0.17 0.00 -0.05 -0.04 0.97 1.05 2keyA6 VAL 14 HG23 0.30 0.03 0.06 -0.04 0.95 1.30 2keyA6 ALA 15 H -0.03 0.22 -0.60 -0.55 8.40 7.44 2keyA6 ALA 15 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2keyA6 ALA 15 HB3 0.00 0.08 0.12 -0.04 1.41 1.58 2keyA6 SER 16 H -0.23 0.38 -0.22 -0.55 8.46 7.85 2keyA6 SER 16 HA -0.06 0.10 0.54 -0.75 4.49 4.31 2keyA6 SER 16 HB2 -0.09 0.01 0.11 -0.04 3.95 3.94 2keyA6 SER 16 HB3 -0.52 0.05 0.15 -0.04 3.93 3.57 2keyA6 TYR 17 H -0.27 0.61 0.02 -0.55 8.29 8.10 2keyA6 TYR 17 HA -0.27 0.08 0.43 -0.75 4.56 4.04 2keyA6 TYR 17 HB2 -0.81 0.05 0.05 -0.04 3.06 2.32 2keyA6 TYR 17 HB3 -0.13 -0.01 0.04 -0.04 2.98 2.83 2keyA6 TYR 17 HD2 0.08 -0.00 -0.06 -0.04 7.15 7.13 2keyA6 TYR 17 HE2 0.17 0.02 -0.02 -0.04 6.85 6.98 2keyA6 MET 18 H -0.09 0.73 -0.07 -0.55 8.47 8.50 2keyA6 MET 18 HA -0.82 -0.01 0.43 -0.75 4.52 3.37 2keyA6 MET 18 HB2 0.06 0.05 0.13 -0.04 2.15 2.34 2keyA6 MET 18 HB3 0.01 0.10 0.08 -0.04 2.03 2.18 2keyA6 MET 18 HG2 0.14 0.01 -0.04 -0.04 2.63 2.70 2keyA6 MET 18 HG3 0.24 -0.03 -0.12 -0.04 2.56 2.61 2keyA6 MET 18 HE3 0.19 0.00 0.01 -0.04 2.10 2.25 2keyA6 LYS 19 H -0.15 0.30 -0.48 -0.55 8.42 7.54 2keyA6 LYS 19 HA -0.07 0.03 0.42 -0.75 4.32 3.94 2keyA6 LYS 19 HB2 0.00 0.19 0.17 -0.04 1.87 2.19 2keyA6 LYS 19 HB3 -0.06 0.10 0.07 -0.04 1.79 1.85 2keyA6 LYS 19 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 2keyA6 LYS 19 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 2keyA6 LYS 19 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.59 2keyA6 LYS 19 HD3 -0.09 0.00 0.00 -0.04 1.68 1.56 2keyA6 LYS 19 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2keyA6 LYS 19 HE3 -0.11 -0.01 -0.00 -0.04 2.99 2.83 2keyA6 THR 20 H -0.34 0.21 -0.51 -0.55 8.28 7.09 2keyA6 THR 20 HA -0.13 0.06 0.44 -0.75 4.39 4.00 2keyA6 THR 20 HB -0.49 0.15 0.26 -0.04 4.32 4.20 2keyA6 THR 20 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 2keyA6 TYR 21 H -0.78 0.42 -0.01 -0.55 8.29 7.36 2keyA6 TYR 21 HA -0.10 0.15 0.67 -0.75 4.56 4.53 2keyA6 TYR 21 HB2 -0.07 -0.05 0.11 -0.04 3.06 3.00 2keyA6 TYR 21 HB3 -0.16 0.01 0.06 -0.04 2.98 2.85 2keyA6 TYR 21 HD2 -0.30 -0.04 -0.13 -0.04 7.15 6.64 2keyA6 TYR 21 HE2 -0.13 -0.05 -0.08 -0.04 6.85 6.55 2keyA6 SER 22 H -0.29 0.24 -0.57 -0.55 8.46 7.30 2keyA6 SER 22 HA -0.03 -0.04 0.46 -0.75 4.49 4.13 2keyA6 SER 22 HB2 -0.13 0.18 0.14 -0.04 3.95 4.10 2keyA6 SER 22 HB3 -0.23 0.23 0.09 -0.04 3.93 3.98 2keyA6 ARG 23 H -0.08 0.27 -0.66 -0.55 8.46 7.43 2keyA6 ARG 23 HA -0.08 0.04 0.39 -0.75 4.34 3.93 2keyA6 ARG 23 HB2 -0.03 -0.05 0.04 -0.04 1.90 1.82 2keyA6 ARG 23 HB3 -0.05 0.09 0.12 -0.04 1.80 1.92 2keyA6 ARG 23 HG2 -0.01 -0.02 0.11 -0.04 1.67 1.71 2keyA6 ARG 23 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2keyA6 ARG 23 HD2 -0.02 0.10 0.10 -0.04 3.22 3.36 2keyA6 ARG 23 HD3 0.00 -0.06 0.04 -0.04 3.22 3.15 2keyA6 ARG 24 H 0.01 0.48 -0.32 -0.55 8.46 8.08 2keyA6 ARG 24 HA -0.01 0.18 0.82 -0.75 4.34 4.57 2keyA6 ARG 24 HB2 0.02 0.06 0.06 -0.04 1.90 2.00 2keyA6 ARG 24 HB3 0.01 -0.07 0.15 -0.04 1.80 1.84 2keyA6 ARG 24 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.60 2keyA6 ARG 24 HG3 0.00 -0.02 -0.17 -0.04 1.67 1.44 2keyA6 ARG 24 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 2keyA6 ARG 24 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2keyA6 LEU 25 H -0.02 0.29 -0.37 -0.55 8.37 7.73 2keyA6 LEU 25 HA 0.06 -0.01 0.78 -0.75 4.35 4.42 2keyA6 LEU 25 HB2 0.03 -0.01 0.23 -0.04 1.64 1.85 2keyA6 LEU 25 HB3 0.09 0.00 -0.00 -0.04 1.64 1.69 2keyA6 LEU 25 HG 0.19 -0.09 -0.00 -0.04 1.64 1.70 2keyA6 LEU 25 HD13 0.22 0.04 -0.20 -0.04 0.93 0.95 2keyA6 LEU 25 HD23 0.41 0.00 -0.08 -0.04 0.89 1.18 2keyA6 GLU 26 H 0.04 0.11 0.17 -0.55 8.60 8.37 2keyA6 GLU 26 HA -0.00 0.21 0.53 -0.75 4.29 4.27 2keyA6 GLU 26 HB2 0.03 -0.08 0.12 -0.04 2.09 2.11 2keyA6 GLU 26 HB3 0.02 -0.12 0.15 -0.04 1.99 2.01 2keyA6 GLU 26 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 2keyA6 GLU 26 HG3 0.01 0.12 0.08 -0.04 2.34 2.51 2keyA6 ILE 27 H 0.02 0.18 0.16 -0.55 8.25 8.07 2keyA6 ILE 27 HA 0.09 0.15 0.29 -0.75 4.18 3.96 2keyA6 ILE 27 HB 0.04 -0.03 0.10 -0.04 1.89 1.97 2keyA6 ILE 27 HG12 0.01 0.08 0.05 -0.04 1.49 1.59 2keyA6 ILE 27 HG13 0.01 -0.04 0.14 -0.04 1.21 1.28 2keyA6 ILE 27 HG23 0.06 0.02 -0.03 -0.04 0.93 0.94 2keyA6 ILE 27 HD13 0.01 0.01 0.03 -0.04 0.88 0.90 2keyA6 GLY 28 H 0.06 0.05 -0.23 -0.55 8.43 7.76 2keyA6 GLY 28 HA2 0.13 0.10 0.27 -0.51 4.01 4.00 2keyA6 GLY 28 HA3 0.07 0.05 0.27 -0.51 4.01 3.89 2keyA6 THR 29 H 0.07 0.11 -0.14 -0.55 8.28 7.77 2keyA6 THR 29 HA 0.03 0.07 0.37 -0.75 4.39 4.11 2keyA6 THR 29 HB 0.06 -0.02 0.08 -0.04 4.32 4.41 2keyA6 THR 29 HG23 0.14 0.04 -0.01 -0.04 1.22 1.34 2keyA6 PHE 30 H 0.18 0.35 -0.33 -0.55 8.34 7.99 2keyA6 PHE 30 HA -0.21 0.04 0.24 -0.75 4.62 3.94 2keyA6 PHE 30 HB2 -0.02 0.12 -0.03 -0.04 3.15 3.19 2keyA6 PHE 30 HB3 -0.03 0.02 0.03 -0.04 3.06 3.04 2keyA6 PHE 30 HD2 -0.02 -0.02 -0.08 -0.04 7.28 7.11 2keyA6 PHE 30 HE2 -0.04 -0.01 -0.11 -0.04 7.38 7.19 2keyA6 PHE 30 HZ -0.03 0.01 -0.05 -0.04 7.32 7.20 2keyA6 ARG 31 H 0.09 0.61 -0.11 -0.55 8.46 8.50 2keyA6 ARG 31 HA -0.14 0.03 0.39 -0.75 4.34 3.87 2keyA6 ARG 31 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.87 2keyA6 ARG 31 HB3 0.05 -0.01 0.10 -0.04 1.80 1.90 2keyA6 ARG 31 HG2 0.10 0.31 0.17 -0.04 1.67 2.20 2keyA6 ARG 31 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.42 2keyA6 ARG 31 HD2 0.05 -0.04 -0.09 -0.04 3.22 3.10 2keyA6 ARG 31 HD3 0.06 -0.08 -0.09 -0.04 3.22 3.07 2keyA6 HIS 32 H 0.03 0.26 -0.54 -0.55 8.41 7.62 2keyA6 HIS 32 HA -0.03 0.05 0.40 -0.75 4.63 4.30 2keyA6 HIS 32 HB2 -0.02 0.15 0.22 -0.04 3.26 3.57 2keyA6 HIS 32 HB3 0.05 -0.04 0.01 -0.04 3.20 3.18 2keyA6 HIS 32 HD2 0.03 -0.03 -0.02 -0.04 6.97 6.91 2keyA6 HIS 32 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 2keyA6 HIS 33 H -0.33 0.44 -0.02 -0.55 8.41 7.96 2keyA6 HIS 33 HA 0.03 0.12 0.61 -0.75 4.63 4.64 2keyA6 HIS 33 HB2 0.04 -0.06 0.17 -0.04 3.26 3.37 2keyA6 HIS 33 HB3 0.06 0.00 0.02 -0.04 3.20 3.24 2keyA6 HIS 33 HD2 0.00 -0.05 -0.11 -0.04 6.97 6.77 2keyA6 HIS 33 HE1 0.11 -0.09 -0.11 -0.04 7.75 7.62 2keyA6 LYS 34 H -0.17 0.28 -0.69 -0.55 8.42 7.29 2keyA6 LYS 34 HA -0.19 0.10 0.45 -0.75 4.32 3.93 2keyA6 LYS 34 HB2 -0.44 0.35 0.13 -0.04 1.87 1.87 2keyA6 LYS 34 HB3 -0.17 0.03 0.09 -0.04 1.79 1.69 2keyA6 LYS 34 HG2 -0.13 -0.06 -0.21 -0.04 1.46 1.02 2keyA6 LYS 34 HG3 -0.34 0.00 0.00 -0.04 1.46 1.09 2keyA6 LYS 34 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.51 2keyA6 LYS 34 HD3 -0.10 -0.02 -0.05 -0.04 1.68 1.47 2keyA6 LYS 34 HE2 -0.45 -0.00 -0.08 -0.04 2.99 2.41 2keyA6 LYS 34 HE3 -0.33 0.08 -0.10 -0.04 2.99 2.59 2keyA6 SER 35 H -0.05 0.27 -0.04 -0.55 8.46 8.09 2keyA6 SER 35 HA -0.01 0.09 0.29 -0.75 4.49 4.10 2keyA6 SER 35 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 2keyA6 SER 35 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2keyA6 CYS 36 H 0.04 0.13 -0.55 -0.55 8.50 7.56 2keyA6 CYS 36 HA 0.06 0.08 0.25 -0.75 4.58 4.23 2keyA6 CYS 36 HB2 0.10 0.08 0.09 -0.04 2.97 3.19 2keyA6 CYS 36 HB3 0.08 0.00 0.00 -0.04 2.97 3.02 2keyA6 MET 37 H 0.08 0.31 -0.09 -0.55 8.47 8.21 2keyA6 MET 37 HA 0.12 0.06 0.46 -0.75 4.52 4.40 2keyA6 MET 37 HB2 0.10 -0.01 0.07 -0.04 2.15 2.27 2keyA6 MET 37 HB3 0.08 0.13 0.05 -0.04 2.03 2.24 2keyA6 MET 37 HG2 0.09 0.03 -0.09 -0.04 2.63 2.63 2keyA6 MET 37 HG3 0.13 -0.07 0.03 -0.04 2.56 2.61 2keyA6 MET 37 HE3 0.06 0.02 -0.11 -0.04 2.10 2.03 2keyA6 ARG 38 H 0.05 0.21 -0.48 -0.55 8.46 7.69 2keyA6 ARG 38 HA 0.03 0.06 0.32 -0.75 4.34 3.99 2keyA6 ARG 38 HB2 0.01 0.09 0.12 -0.04 1.90 2.07 2keyA6 ARG 38 HB3 0.01 -0.01 -0.04 -0.04 1.80 1.72 2keyA6 ARG 38 HG2 0.01 -0.02 0.03 -0.04 1.67 1.64 2keyA6 ARG 38 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 2keyA6 ARG 38 HD2 -0.03 -0.00 -0.08 -0.04 3.22 3.07 2keyA6 ARG 38 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2keyA6 LYS 39 H 0.07 0.52 -0.22 -0.55 8.42 8.24 2keyA6 LYS 39 HA 0.04 0.10 0.57 -0.75 4.32 4.27 2keyA6 LYS 39 HB2 0.07 -0.04 0.09 -0.04 1.87 1.96 2keyA6 LYS 39 HB3 0.06 0.03 0.10 -0.04 1.79 1.94 2keyA6 LYS 39 HG2 0.11 0.39 0.16 -0.04 1.46 2.08 2keyA6 LYS 39 HG3 0.17 -0.07 -0.16 -0.04 1.46 1.36 2keyA6 LYS 39 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.67 2keyA6 LYS 39 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 2keyA6 LYS 39 HE2 0.10 0.07 0.06 -0.04 2.99 3.18 2keyA6 LYS 39 HE3 0.13 -0.04 -0.02 -0.04 2.99 3.01 2keyA6 PHE 40 H 0.19 0.29 -0.47 -0.55 8.34 7.80 2keyA6 PHE 40 HA 0.02 0.11 0.63 -0.75 4.62 4.63 2keyA6 PHE 40 HB2 0.06 0.03 0.08 -0.04 3.15 3.28 2keyA6 PHE 40 HB3 -0.02 0.12 0.08 -0.04 3.06 3.21 2keyA6 PHE 40 HD2 -0.02 0.02 0.01 -0.04 7.28 7.25 2keyA6 PHE 40 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.29 2keyA6 PHE 40 HZ -0.57 -0.02 -0.01 -0.04 7.32 6.68 2keyA6 LYS 41 H 0.01 0.32 -0.73 -0.55 8.42 7.47 2keyA6 LYS 41 HA -0.30 0.05 0.35 -0.75 4.32 3.67 2keyA6 LYS 41 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.90 2keyA6 LYS 41 HB3 -0.03 0.18 0.10 -0.04 1.79 2.00 2keyA6 LYS 41 HG2 -0.05 -0.01 0.13 -0.04 1.46 1.49 2keyA6 LYS 41 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.40 2keyA6 LYS 41 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2keyA6 LYS 41 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2keyA6 LYS 41 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 2keyA6 LYS 41 HE3 -0.01 0.14 0.04 -0.04 2.99 3.13 2keyA6 GLU 42 H -0.14 0.13 -0.91 -0.55 8.60 7.13 2keyA6 GLU 42 HA -0.10 0.20 0.78 -0.75 4.29 4.42 2keyA6 GLU 42 HB2 -0.07 0.07 -0.00 -0.04 2.09 2.05 2keyA6 GLU 42 HB3 -0.06 -0.05 0.13 -0.04 1.99 1.97 2keyA6 GLU 42 HG2 -0.04 0.02 -0.05 -0.04 2.34 2.23 2keyA6 GLU 42 HG3 -0.04 0.03 -0.14 -0.04 2.34 2.16 2keyA6 TYR 43 H -0.30 0.39 -0.27 -0.55 8.29 7.56 2keyA6 TYR 43 HA -0.26 0.04 0.82 -0.75 4.56 4.40 2keyA6 TYR 43 HB2 -1.14 0.05 0.13 -0.04 3.06 2.06 2keyA6 TYR 43 HB3 -0.59 0.04 0.16 -0.04 2.98 2.56 2keyA6 TYR 43 HD2 -0.15 0.11 -0.25 -0.04 7.15 6.83 2keyA6 TYR 43 HE2 0.07 0.01 -0.06 -0.04 6.85 6.84 2keyA6 CYS 44 H -0.30 0.18 0.08 -0.55 8.50 7.91 2keyA6 CYS 44 HA -0.06 0.10 0.24 -0.75 4.58 4.11 2keyA6 CYS 44 HB2 -0.12 0.06 0.09 -0.04 2.97 2.96 2keyA6 CYS 44 HB3 -0.16 -0.07 0.07 -0.04 2.97 2.77 2keyA6 GLU 45 H -0.38 -0.03 -0.19 -0.55 8.60 7.45 2keyA6 GLU 45 HA 0.03 0.14 0.57 -0.75 4.29 4.27 2keyA6 GLU 45 HB2 -0.20 0.03 0.05 -0.04 2.09 1.93 2keyA6 GLU 45 HB3 0.08 -0.19 0.16 -0.04 1.99 2.01 2keyA6 GLU 45 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.29 2keyA6 GLU 45 HG3 -0.16 -0.04 -0.02 -0.04 2.34 2.09 2keyA6 GLY 46 H 0.20 0.15 0.01 -0.55 8.43 8.24 2keyA6 GLY 46 HA2 0.50 0.15 0.38 -0.51 4.01 4.53 2keyA6 GLY 46 HA3 0.14 -0.11 0.41 -0.51 4.01 3.94 2keyA6 LEU 47 H 0.18 0.12 0.14 -0.55 8.37 8.25 2keyA6 LEU 47 HA -0.00 0.07 0.65 -0.75 4.35 4.32 2keyA6 LEU 47 HB2 -0.19 0.21 -0.23 -0.04 1.64 1.40 2keyA6 LEU 47 HB3 -0.32 -0.10 -0.04 -0.04 1.64 1.14 2keyA6 LEU 47 HG -0.25 -0.07 -0.06 -0.04 1.64 1.21 2keyA6 LEU 47 HD13 -1.03 0.05 -0.07 -0.04 0.93 -0.16 2keyA6 LEU 47 HD23 -0.35 -0.00 -0.36 -0.04 0.89 0.13 2keyA6 GLN 48 H -0.05 0.12 0.15 -0.55 8.47 8.14 2keyA6 GLN 48 HA 0.13 0.30 0.86 -0.75 4.36 4.89 2keyA6 GLN 48 HB2 -0.11 -0.02 0.13 -0.04 2.15 2.11 2keyA6 GLN 48 HB3 -0.03 -0.09 0.22 -0.04 2.02 2.07 2keyA6 GLN 48 HG2 0.03 0.07 0.05 -0.04 2.40 2.51 2keyA6 GLN 48 HG3 0.10 0.18 0.08 -0.04 2.39 2.70 2keyA6 GLN 48 HE21 0.06 0.64 0.02 -0.04 6.97 7.65 2keyA6 GLN 48 HE22 0.04 -0.15 -0.21 -0.04 7.69 7.33 2keyA6 PHE 49 H 0.27 0.25 0.17 -0.55 8.34 8.48 2keyA6 PHE 49 HA -0.04 0.10 0.36 -0.75 4.62 4.29 2keyA6 PHE 49 HB2 -0.07 0.05 0.05 -0.04 3.15 3.14 2keyA6 PHE 49 HB3 -0.13 0.05 0.14 -0.04 3.06 3.08 2keyA6 PHE 49 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 2keyA6 PHE 49 HE2 -0.18 0.05 -0.01 -0.04 7.38 7.20 2keyA6 PHE 49 HZ -0.32 0.05 0.00 -0.04 7.32 7.01 2keyA6 HIS 50 H -1.05 0.04 -0.23 -0.55 8.41 6.63 2keyA6 HIS 50 HA -0.33 0.17 0.40 -0.75 4.63 4.12 2keyA6 HIS 50 HB2 -0.95 0.04 0.06 -0.04 3.26 2.37 2keyA6 HIS 50 HB3 -0.58 -0.06 0.03 -0.04 3.20 2.54 2keyA6 HIS 50 HD2 -0.10 0.02 0.03 -0.04 6.97 6.87 2keyA6 HIS 50 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.60 2keyA6 GLU 51 H -0.22 0.08 -0.35 -0.55 8.60 7.56 2keyA6 GLU 51 HA -0.24 0.15 0.50 -0.75 4.29 3.96 2keyA6 GLU 51 HB2 -0.14 -0.12 0.13 -0.04 2.09 1.92 2keyA6 GLU 51 HB3 -0.15 0.03 0.13 -0.04 1.99 1.95 2keyA6 GLU 51 HG2 -0.03 0.02 0.07 -0.04 2.34 2.35 2keyA6 GLU 51 HG3 -0.04 0.08 0.01 -0.04 2.34 2.36 2keyA6 LEU 52 H -0.16 0.22 -0.51 -0.55 8.37 7.38 2keyA6 LEU 52 HA -0.21 -0.02 0.52 -0.75 4.35 3.88 2keyA6 LEU 52 HB2 -0.03 0.05 0.04 -0.04 1.64 1.66 2keyA6 LEU 52 HB3 -0.04 0.12 0.21 -0.04 1.64 1.88 2keyA6 LEU 52 HG 0.01 -0.02 -0.02 -0.04 1.64 1.58 2keyA6 LEU 52 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2keyA6 LEU 52 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.63 2keyA6 THR 53 H -0.06 0.23 0.31 -0.55 8.28 8.20 2keyA6 THR 53 HA -0.05 0.27 0.91 -0.75 4.39 4.77 2keyA6 THR 53 HB -0.03 -0.17 0.13 -0.04 4.32 4.21 2keyA6 THR 53 HG23 -0.14 0.05 -0.21 -0.04 1.22 0.88 2keyA6 GLU 54 H 0.01 0.27 0.17 -0.55 8.60 8.50 2keyA6 GLU 54 HA 0.17 0.08 0.47 -0.75 4.29 4.25 2keyA6 GLU 54 HB2 0.09 0.11 0.16 -0.04 2.09 2.41 2keyA6 GLU 54 HB3 0.06 0.01 0.13 -0.04 1.99 2.14 2keyA6 GLU 54 HG2 0.36 -0.09 0.02 -0.04 2.34 2.59 2keyA6 GLU 54 HG3 0.18 0.08 -0.28 -0.04 2.34 2.28 2keyA6 ASP 55 H 0.05 0.12 -0.17 -0.55 8.40 7.86 2keyA6 ASP 55 HA 0.06 0.09 0.30 -0.75 4.63 4.32 2keyA6 ASP 55 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 2keyA6 ASP 55 HB3 0.05 0.01 0.06 -0.04 2.70 2.78 2keyA6 PHE 56 H 0.17 0.12 -0.28 -0.55 8.34 7.80 2keyA6 PHE 56 HA -0.01 0.09 0.43 -0.75 4.62 4.38 2keyA6 PHE 56 HB2 -0.08 0.06 0.16 -0.04 3.15 3.25 2keyA6 PHE 56 HB3 -0.08 0.06 0.19 -0.04 3.06 3.18 2keyA6 PHE 56 HD2 -0.15 0.00 -0.08 -0.04 7.28 7.01 2keyA6 PHE 56 HE2 -0.38 0.02 -0.05 -0.04 7.38 6.92 2keyA6 PHE 56 HZ -0.61 0.03 -0.04 -0.04 7.32 6.65 2keyA6 LEU 57 H 0.22 0.34 -0.10 -0.55 8.37 8.28 2keyA6 LEU 57 HA 0.06 0.05 0.36 -0.75 4.35 4.07 2keyA6 LEU 57 HB2 0.16 0.06 0.16 -0.04 1.64 1.98 2keyA6 LEU 57 HB3 -0.10 0.01 -0.04 -0.04 1.64 1.47 2keyA6 LEU 57 HG -0.06 -0.03 -0.06 -0.04 1.64 1.45 2keyA6 LEU 57 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.84 2keyA6 LEU 57 HD23 0.17 0.04 -0.03 -0.04 0.89 1.04 2keyA6 ARG 58 H 0.24 0.78 -0.09 -0.55 8.46 8.84 2keyA6 ARG 58 HA 0.27 0.03 0.36 -0.75 4.34 4.24 2keyA6 ARG 58 HB2 0.11 0.02 0.06 -0.04 1.90 2.04 2keyA6 ARG 58 HB3 0.06 0.02 0.12 -0.04 1.80 1.96 2keyA6 ARG 58 HG2 -0.04 0.02 -0.14 -0.04 1.67 1.46 2keyA6 ARG 58 HG3 -0.20 -0.02 0.02 -0.04 1.67 1.43 2keyA6 ARG 58 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.02 2keyA6 ARG 58 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12 2keyA6 ASP 59 H 0.04 0.68 -0.03 -0.55 8.40 8.55 2keyA6 ASP 59 HA 0.01 0.01 0.43 -0.75 4.63 4.33 2keyA6 ASP 59 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.80 2keyA6 ASP 59 HB3 -0.06 0.10 0.19 -0.04 2.70 2.89 2keyA6 TYR 60 H -0.04 0.54 -0.25 -0.55 8.29 7.99 2keyA6 TYR 60 HA -0.11 0.03 0.43 -0.75 4.56 4.16 2keyA6 TYR 60 HB2 -0.73 0.07 0.11 -0.04 3.06 2.47 2keyA6 TYR 60 HB3 -0.29 0.04 0.09 -0.04 2.98 2.79 2keyA6 TYR 60 HD2 -0.21 0.00 -0.06 -0.04 7.15 6.84 2keyA6 TYR 60 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.67 2keyA6 LEU 61 H 0.10 0.57 -0.16 -0.55 8.37 8.33 2keyA6 LEU 61 HA -0.02 -0.01 0.44 -0.75 4.35 4.01 2keyA6 LEU 61 HB2 0.26 0.04 0.11 -0.04 1.64 2.01 2keyA6 LEU 61 HB3 0.14 0.17 0.22 -0.04 1.64 2.13 2keyA6 LEU 61 HG 0.04 -0.00 -0.28 -0.04 1.64 1.35 2keyA6 LEU 61 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 2keyA6 LEU 61 HD23 0.18 -0.00 -0.04 -0.04 0.89 0.99 2keyA6 ILE 62 H 0.02 0.58 -0.09 -0.55 8.25 8.20 2keyA6 ILE 62 HA -0.02 0.03 0.40 -0.75 4.18 3.83 2keyA6 ILE 62 HB 0.01 0.10 0.17 -0.04 1.89 2.14 2keyA6 ILE 62 HG12 -0.02 -0.04 0.04 -0.04 1.49 1.42 2keyA6 ILE 62 HG13 -0.01 0.26 0.14 -0.04 1.21 1.56 2keyA6 ILE 62 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2keyA6 ILE 62 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 2keyA6 TYR 63 H 0.06 0.67 -0.10 -0.55 8.29 8.37 2keyA6 TYR 63 HA -0.07 -0.04 0.38 -0.75 4.56 4.07 2keyA6 TYR 63 HB2 -0.07 0.05 0.15 -0.04 3.06 3.15 2keyA6 TYR 63 HB3 -0.21 0.08 0.21 -0.04 2.98 3.02 2keyA6 TYR 63 HD2 -0.16 0.02 -0.01 -0.04 7.15 6.95 2keyA6 TYR 63 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 2keyA6 MET 64 H -0.19 0.57 -0.35 -0.55 8.47 7.95 2keyA6 MET 64 HA -0.37 0.03 0.36 -0.75 4.52 3.78 2keyA6 MET 64 HB2 -0.53 0.07 0.11 -0.04 2.15 1.76 2keyA6 MET 64 HB3 -0.22 0.09 0.15 -0.04 2.03 2.01 2keyA6 MET 64 HG2 -0.13 -0.07 -0.16 -0.04 2.63 2.22 2keyA6 MET 64 HG3 -0.18 0.01 -0.02 -0.04 2.56 2.32 2keyA6 MET 64 HE3 -0.13 -0.03 0.00 -0.04 2.10 1.90 2keyA6 LYS 65 H -0.12 0.52 -0.07 -0.55 8.42 8.19 2keyA6 LYS 65 HA -0.09 -0.19 0.70 -0.75 4.32 3.98 2keyA6 LYS 65 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 2keyA6 LYS 65 HB3 -0.05 -0.07 0.04 -0.04 1.79 1.67 2keyA6 LYS 65 HG2 -0.05 0.17 0.23 -0.04 1.46 1.77 2keyA6 LYS 65 HG3 -0.05 0.02 -0.09 -0.04 1.46 1.30 2keyA6 LYS 65 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 2keyA6 LYS 65 HD3 -0.03 -0.05 -0.05 -0.04 1.68 1.52 2keyA6 LYS 65 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2keyA6 LYS 65 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.92 2keyA6 LYS 66 H -0.12 0.52 -0.13 -0.55 8.42 8.14 2keyA6 LYS 66 HA -0.06 0.13 0.64 -0.75 4.32 4.28 2keyA6 LYS 66 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.80 2keyA6 LYS 66 HB3 -0.06 -0.01 0.11 -0.04 1.79 1.79 2keyA6 LYS 66 HG2 -0.04 0.03 -0.23 -0.04 1.46 1.18 2keyA6 LYS 66 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 2keyA6 LYS 66 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2keyA6 LYS 66 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2keyA6 LYS 66 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2keyA6 LYS 66 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 2keyA6 THR 67 H -0.22 0.29 0.20 -0.55 8.28 8.00 2keyA6 THR 67 HA -0.11 0.09 0.42 -0.75 4.39 4.04 2keyA6 THR 67 HB -0.77 0.08 0.13 -0.04 4.32 3.71 2keyA6 THR 67 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.17 2keyA6 LEU 68 H -0.39 0.40 0.05 -0.55 8.37 7.88 2keyA6 LEU 68 HA -0.17 0.11 0.65 -0.75 4.35 4.18 2keyA6 LEU 68 HB2 -0.26 0.22 0.14 -0.04 1.64 1.70 2keyA6 LEU 68 HB3 -0.15 -0.04 0.06 -0.04 1.64 1.47 2keyA6 LEU 68 HG -0.80 0.01 -0.06 -0.04 1.64 0.76 2keyA6 LEU 68 HD13 -0.14 -0.03 -0.04 -0.04 0.93 0.68 2keyA6 LEU 68 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.65 2keyA6 CYS 69 H -0.15 -0.10 -0.88 -0.55 8.50 6.83 2keyA6 CYS 69 HA -0.08 0.35 0.23 -0.75 4.58 4.33 2keyA6 CYS 69 HB2 -0.06 0.06 -0.14 -0.04 2.97 2.79 2keyA6 CYS 69 HB3 -0.06 0.09 -0.02 -0.04 2.97 2.95 2keyA6 ASN 70 H -0.08 0.11 0.27 -0.55 8.53 8.28 2keyA6 ASN 70 HA -0.04 0.20 0.88 -0.75 4.76 5.04 2keyA6 ASN 70 HB2 -0.08 0.01 -0.23 -0.04 2.88 2.53 2keyA6 ASN 70 HB3 -0.04 -0.15 -0.00 -0.04 2.79 2.56 2keyA6 ASN 70 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.92 2keyA6 ASN 70 HD22 -0.03 -0.12 -0.12 -0.04 7.74 7.42 2keyA6 ALA 71 H -0.02 0.12 0.14 -0.55 8.40 8.09 2keyA6 ALA 71 HA -0.02 0.24 0.65 -0.75 4.34 4.46 2keyA6 ALA 71 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 2keyA6 ASP 72 H -0.01 0.24 0.19 -0.55 8.40 8.27 2keyA6 ASP 72 HA -0.00 0.13 0.42 -0.75 4.63 4.43 2keyA6 ASP 72 HB2 -0.00 0.10 0.15 -0.04 2.71 2.92 2keyA6 ASP 72 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 2keyA6 SER 73 H -0.00 0.13 -0.06 -0.55 8.46 7.98 2keyA6 SER 73 HA 0.00 0.11 0.33 -0.75 4.49 4.18 2keyA6 SER 73 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2keyA6 SER 73 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 2keyA6 THR 74 H -0.00 0.06 -0.71 -0.55 8.28 7.08 2keyA6 THR 74 HA 0.01 0.16 0.61 -0.75 4.39 4.41 2keyA6 THR 74 HB -0.02 0.10 0.08 -0.04 4.32 4.45 2keyA6 THR 74 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 2keyA6 ALA 75 H -0.01 0.62 0.00 -0.55 8.40 8.47 2keyA6 ALA 75 HA -0.03 0.06 0.34 -0.75 4.34 3.96 2keyA6 ALA 75 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2keyA6 GLN 76 H 0.01 0.64 -0.04 -0.55 8.47 8.53 2keyA6 GLN 76 HA 0.00 0.02 0.38 -0.75 4.36 4.00 2keyA6 GLN 76 HB2 0.00 0.07 0.06 -0.04 2.15 2.25 2keyA6 GLN 76 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 2keyA6 GLN 76 HG2 0.04 0.00 0.07 -0.04 2.40 2.47 2keyA6 GLN 76 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 2keyA6 GLN 76 HE21 0.03 0.02 -0.03 -0.04 6.97 6.94 2keyA6 GLN 76 HE22 0.06 0.01 -0.02 -0.04 7.69 7.69 2keyA6 ARG 77 H 0.00 0.22 -0.64 -0.55 8.46 7.48 2keyA6 ARG 77 HA -0.02 0.03 0.37 -0.75 4.34 3.97 2keyA6 ARG 77 HB2 0.00 0.28 0.20 -0.04 1.90 2.34 2keyA6 ARG 77 HB3 0.02 0.12 0.13 -0.04 1.80 2.03 2keyA6 ARG 77 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.53 2keyA6 ARG 77 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 2keyA6 ARG 77 HD2 0.02 0.04 0.02 -0.04 3.22 3.27 2keyA6 ARG 77 HD3 0.06 -0.00 -0.02 -0.04 3.22 3.21 2keyA6 ASN 78 H 0.02 0.48 -0.17 -0.55 8.53 8.30 2keyA6 ASN 78 HA 0.04 0.05 0.44 -0.75 4.76 4.54 2keyA6 ASN 78 HB2 0.04 0.07 0.10 -0.04 2.88 3.04 2keyA6 ASN 78 HB3 0.05 0.10 0.12 -0.04 2.79 3.03 2keyA6 ASN 78 HD21 0.28 0.02 -0.24 -0.04 7.03 7.05 2keyA6 ASN 78 HD22 0.24 -0.00 -0.10 -0.04 7.74 7.83 2keyA6 LEU 79 H 0.03 0.60 -0.15 -0.55 8.37 8.31 2keyA6 LEU 79 HA 0.05 0.00 0.47 -0.75 4.35 4.12 2keyA6 LEU 79 HB2 -0.03 0.14 0.13 -0.04 1.64 1.84 2keyA6 LEU 79 HB3 -0.07 -0.09 0.00 -0.04 1.64 1.44 2keyA6 LEU 79 HG 0.08 0.18 0.00 -0.04 1.64 1.85 2keyA6 LEU 79 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2keyA6 LEU 79 HD23 0.18 -0.03 -0.02 -0.04 0.89 0.97 2keyA6 SER 80 H -0.03 0.51 -0.34 -0.55 8.46 8.06 2keyA6 SER 80 HA -0.07 -0.04 0.40 -0.75 4.49 4.02 2keyA6 SER 80 HB2 -0.05 0.28 0.13 -0.04 3.95 4.26 2keyA6 SER 80 HB3 -0.06 -0.06 0.07 -0.04 3.93 3.83 2keyA6 THR 81 H -0.00 0.36 -0.64 -0.55 8.28 7.44 2keyA6 THR 81 HA 0.01 0.09 0.52 -0.75 4.39 4.26 2keyA6 THR 81 HB 0.05 0.12 0.14 -0.04 4.32 4.59 2keyA6 THR 81 HG23 0.07 -0.02 -0.02 -0.04 1.22 1.22 2keyA6 ILE 82 H 0.03 0.34 -0.04 -0.55 8.25 8.03 2keyA6 ILE 82 HA 0.12 0.05 0.55 -0.75 4.18 4.15 2keyA6 ILE 82 HB -0.02 0.13 0.12 -0.04 1.89 2.07 2keyA6 ILE 82 HG12 0.03 -0.04 -0.00 -0.04 1.49 1.44 2keyA6 ILE 82 HG13 0.01 0.10 0.07 -0.04 1.21 1.36 2keyA6 ILE 82 HG23 -0.18 -0.03 -0.03 -0.04 0.93 0.64 2keyA6 ILE 82 HD13 -0.23 0.00 -0.02 -0.04 0.88 0.59 2keyA6 LYS 83 H 0.01 0.65 -0.16 -0.55 8.42 8.37 2keyA6 LYS 83 HA 0.02 -0.06 0.40 -0.75 4.32 3.92 2keyA6 LYS 83 HB2 -0.09 0.01 0.03 -0.04 1.87 1.78 2keyA6 LYS 83 HB3 -0.04 0.23 0.17 -0.04 1.79 2.10 2keyA6 LYS 83 HG2 -0.05 0.02 -0.33 -0.04 1.46 1.07 2keyA6 LYS 83 HG3 -0.14 -0.09 -0.00 -0.04 1.46 1.18 2keyA6 LYS 83 HD2 -0.23 -0.03 -0.03 -0.04 1.69 1.36 2keyA6 LYS 83 HD3 -0.11 0.07 0.01 -0.04 1.68 1.61 2keyA6 LYS 83 HE2 -0.12 0.02 -0.07 -0.04 2.99 2.78 2keyA6 LYS 83 HE3 -0.34 -0.04 -0.04 -0.04 2.99 2.53 2keyA6 ILE 84 H 0.08 0.42 -0.47 -0.55 8.25 7.73 2keyA6 ILE 84 HA 0.12 0.03 0.36 -0.75 4.18 3.94 2keyA6 ILE 84 HB 0.25 0.14 0.10 -0.04 1.89 2.33 2keyA6 ILE 84 HG12 0.07 0.33 0.21 -0.04 1.49 2.05 2keyA6 ILE 84 HG13 0.16 -0.03 0.05 -0.04 1.21 1.35 2keyA6 ILE 84 HG23 0.47 -0.01 -0.09 -0.04 0.93 1.26 2keyA6 ILE 84 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 2keyA6 TYR 85 H 0.25 0.30 -0.37 -0.55 8.29 7.92 2keyA6 TYR 85 HA 0.03 0.06 0.44 -0.75 4.56 4.34 2keyA6 TYR 85 HB2 0.16 -0.02 0.13 -0.04 3.06 3.30 2keyA6 TYR 85 HB3 0.03 0.23 0.22 -0.04 2.98 3.42 2keyA6 TYR 85 HD2 -0.23 0.02 -0.05 -0.04 7.15 6.85 2keyA6 TYR 85 HE2 -0.25 0.02 -0.14 -0.04 6.85 6.44 2keyA6 VAL 86 H 0.13 0.51 -0.02 -0.55 8.24 8.31 2keyA6 VAL 86 HA -0.14 0.01 0.38 -0.75 4.13 3.62 2keyA6 VAL 86 HB 0.06 0.07 0.19 -0.04 2.12 2.40 2keyA6 VAL 86 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 2keyA6 VAL 86 HG23 0.07 0.07 -0.03 -0.04 0.95 1.01 2keyA6 SER 87 H 0.03 0.97 0.01 -0.55 8.46 8.92 2keyA6 SER 87 HA 0.08 -0.01 0.27 -0.75 4.49 4.07 2keyA6 SER 87 HB2 0.04 0.25 0.09 -0.04 3.95 4.28 2keyA6 SER 87 HB3 0.05 0.01 -0.05 -0.04 3.93 3.90 2keyA6 ALA 88 H -0.04 0.42 -0.39 -0.55 8.40 7.85 2keyA6 ALA 88 HA -0.01 0.05 0.48 -0.75 4.34 4.12 2keyA6 ALA 88 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 2keyA6 ALA 89 H -0.25 0.46 -0.23 -0.55 8.40 7.83 2keyA6 ALA 89 HA -0.20 0.07 0.41 -0.75 4.34 3.86 2keyA6 ALA 89 HB3 -0.38 0.00 0.15 -0.04 1.41 1.14 2keyA6 ILE 90 H -0.07 0.37 -0.29 -0.55 8.25 7.70 2keyA6 ILE 90 HA -0.04 0.33 0.71 -0.75 4.18 4.43 2keyA6 ILE 90 HB 0.01 0.05 0.01 -0.04 1.89 1.92 2keyA6 ILE 90 HG12 -0.03 -0.03 -0.25 -0.04 1.49 1.15 2keyA6 ILE 90 HG13 -0.04 0.24 -0.03 -0.04 1.21 1.35 2keyA6 ILE 90 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 2keyA6 ILE 90 HD13 0.00 -0.06 -0.21 -0.04 0.88 0.57 2keyA6 LYS 91 H -0.02 0.24 -0.27 -0.55 8.42 7.82 2keyA6 LYS 91 HA 0.01 0.02 0.34 -0.75 4.32 3.94 2keyA6 LYS 91 HB2 0.02 0.16 0.17 -0.04 1.87 2.19 2keyA6 LYS 91 HB3 0.02 0.03 0.12 -0.04 1.79 1.91 2keyA6 LYS 91 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2keyA6 LYS 91 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.40 2keyA6 LYS 91 HD2 0.04 0.01 -0.12 -0.04 1.69 1.57 2keyA6 LYS 91 HD3 0.02 0.04 -0.19 -0.04 1.68 1.50 2keyA6 LYS 91 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2keyA6 LYS 91 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 2keyA6 LYS 92 H -0.02 0.42 -0.21 -0.55 8.42 8.06 2keyA6 LYS 92 HA -0.03 0.10 0.22 -0.75 4.32 3.86 2keyA6 LYS 92 HB2 0.01 0.12 -0.07 -0.04 1.87 1.88 2keyA6 LYS 92 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 2keyA6 LYS 92 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 2keyA6 LYS 92 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 2keyA6 LYS 92 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 2keyA6 LYS 92 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 2keyA6 LYS 92 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2keyA6 LYS 92 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2keyA6 GLY 93 H -0.05 0.26 -0.19 -0.55 8.43 7.91 2keyA6 GLY 93 HA2 -0.03 0.17 0.88 -0.51 4.01 4.51 2keyA6 GLY 93 HA3 -0.08 -0.11 0.49 -0.51 4.01 3.80 2keyA6 TYR 94 H -0.04 0.60 0.37 -0.55 8.29 8.67 2keyA6 TYR 94 HA -0.18 0.16 0.74 -0.75 4.56 4.52 2keyA6 TYR 94 HB2 -0.35 -0.00 -0.31 -0.04 3.06 2.36 2keyA6 TYR 94 HB3 -0.43 -0.09 -0.01 -0.04 2.98 2.41 2keyA6 TYR 94 HD2 -0.34 0.03 -0.06 -0.04 7.15 6.73 2keyA6 TYR 94 HE2 -0.16 -0.01 0.01 -0.04 6.85 6.65 2keyA6 MET 95 H 0.01 0.07 0.16 -0.55 8.47 8.16 2keyA6 MET 95 HA 0.10 -0.00 0.45 -0.75 4.52 4.31 2keyA6 MET 95 HB2 -0.02 0.00 -0.09 -0.04 2.15 2.00 2keyA6 MET 95 HB3 0.01 0.14 0.03 -0.04 2.03 2.17 2keyA6 MET 95 HG2 0.16 0.05 0.04 -0.04 2.63 2.83 2keyA6 MET 95 HG3 0.05 -0.11 0.06 -0.04 2.56 2.52 2keyA6 MET 95 HE3 -0.01 0.05 0.08 -0.04 2.10 2.17 2keyA6 GLU 96 H 0.02 0.02 0.24 -0.55 8.60 8.34 2keyA6 GLU 96 HA -0.02 0.28 0.85 -0.75 4.29 4.64 2keyA6 GLU 96 HB2 -0.00 -0.11 0.17 -0.04 2.09 2.11 2keyA6 GLU 96 HB3 -0.01 0.01 0.05 -0.04 1.99 1.99 2keyA6 GLU 96 HG2 -0.04 0.08 -0.02 -0.04 2.34 2.32 2keyA6 GLU 96 HG3 -0.02 0.05 0.05 -0.04 2.34 2.38 2keyA6 ASN 97 H -0.01 0.00 0.18 -0.55 8.53 8.15 2keyA6 ASN 97 HA -0.06 0.24 0.90 -0.75 4.76 5.08 2keyA6 ASN 97 HB2 -0.05 -0.00 0.09 -0.04 2.88 2.88 2keyA6 ASN 97 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 2keyA6 ASN 97 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2keyA6 ASN 97 HD22 -0.00 0.03 0.04 -0.04 7.74 7.76 2keyA6 ASP 98 H -0.19 0.15 0.16 -0.55 8.40 7.97 2keyA6 ASP 98 HA -0.16 0.29 0.78 -0.75 4.63 4.79 2keyA6 ASP 98 HB2 -1.09 -0.13 0.03 -0.04 2.71 1.48 2keyA6 ASP 98 HB3 -0.35 0.16 -0.06 -0.04 2.70 2.40 2keyA6 PRO 99 HA -0.04 0.10 0.44 -0.51 4.44 4.42 2keyA6 PRO 99 HB2 0.07 -0.00 -0.15 -0.04 2.28 2.15 2keyA6 PRO 99 HB3 0.00 0.04 -0.16 -0.04 2.02 1.85 2keyA6 PRO 99 HG2 0.12 0.04 -0.03 -0.04 2.03 2.11 2keyA6 PRO 99 HG3 0.03 0.10 -0.10 -0.04 2.03 2.02 2keyA6 PRO 99 HD2 -0.02 0.11 0.16 -0.04 3.68 3.89 2keyA6 PRO 99 HD3 -0.04 0.30 0.14 -0.04 3.65 4.01 2keyA6 PHE 100 H -0.30 0.18 -0.23 -0.55 8.34 7.44 2keyA6 PHE 100 HA 0.15 0.12 0.53 -0.75 4.62 4.67 2keyA6 PHE 100 HB2 -0.00 0.11 0.09 -0.04 3.15 3.30 2keyA6 PHE 100 HB3 -0.16 -0.00 0.02 -0.04 3.06 2.87 2keyA6 PHE 100 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.10 2keyA6 PHE 100 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.30 2keyA6 PHE 100 HZ -0.01 0.07 -0.05 -0.04 7.32 7.29 2keyA6 LYS 101 H -0.32 0.09 -0.48 -0.55 8.42 7.15 2keyA6 LYS 101 HA 0.00 0.15 0.55 -0.75 4.32 4.27 2keyA6 LYS 101 HB2 -0.15 0.25 0.13 -0.04 1.87 2.05 2keyA6 LYS 101 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.70 2keyA6 LYS 101 HG2 -0.23 -0.05 0.04 -0.04 1.46 1.18 2keyA6 LYS 101 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 2keyA6 LYS 101 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 2keyA6 LYS 101 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2keyA6 LYS 101 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 2keyA6 LYS 101 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2keyA6 ASP 102 H 0.05 0.17 -0.28 -0.55 8.40 7.79 2keyA6 ASP 102 HA 0.10 0.53 0.64 -0.75 4.63 5.14 2keyA6 ASP 102 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 2keyA6 ASP 102 HB3 0.07 -0.07 0.09 -0.04 2.70 2.75 2keyA6 PHE 103 H 0.24 0.11 -0.58 -0.55 8.34 7.56 2keyA6 PHE 103 HA 0.05 -0.01 0.44 -0.75 4.62 4.34 2keyA6 PHE 103 HB2 0.11 0.04 0.09 -0.04 3.15 3.35 2keyA6 PHE 103 HB3 0.13 0.14 0.22 -0.04 3.06 3.51 2keyA6 PHE 103 HD2 0.06 0.01 -0.01 -0.04 7.28 7.30 2keyA6 PHE 103 HE2 0.03 -0.03 -0.28 -0.04 7.38 7.06 2keyA6 PHE 103 HZ 0.02 0.03 -0.10 -0.04 7.32 7.22 2keyA6 GLY 104 H -0.12 0.31 0.30 -0.55 8.43 8.37 2keyA6 GLY 104 HA2 -0.17 -0.01 0.32 -0.51 4.01 3.64 2keyA6 GLY 104 HA3 -0.15 0.19 0.65 -0.51 4.01 4.19 2keyA6 LEU 105 H 0.02 0.20 -0.81 -0.55 8.37 7.23 2keyA6 LEU 105 HA 0.01 0.17 0.64 -0.75 4.35 4.42 2keyA6 LEU 105 HB2 0.07 0.11 -0.05 -0.04 1.64 1.73 2keyA6 LEU 105 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2keyA6 LEU 105 HG 0.03 -0.00 -0.60 -0.04 1.64 1.02 2keyA6 LEU 105 HD13 0.04 0.00 -0.07 -0.04 0.93 0.87 2keyA6 LEU 105 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 2keyA6 GLU 106 H 0.02 0.16 -0.07 -0.55 8.60 8.16 2keyA6 GLU 106 HA 0.08 -0.06 0.59 -0.75 4.29 4.15 2keyA6 GLU 106 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 2keyA6 GLU 106 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 2keyA6 GLU 106 HG2 0.02 0.04 0.14 -0.04 2.34 2.50 2keyA6 GLU 106 HG3 0.00 0.03 0.05 -0.04 2.34 2.38 2keyA6 HIS 107 H 0.16 0.01 0.38 -0.55 8.41 8.41 2keyA6 HIS 107 HA 0.04 0.21 0.73 -0.75 4.63 4.85 2keyA6 HIS 107 HB2 0.03 0.06 -0.23 -0.04 3.26 3.07 2keyA6 HIS 107 HB3 0.05 0.06 -0.00 -0.04 3.20 3.25 2keyA6 HIS 107 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.89 2keyA6 HIS 107 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 2keyA6 HIS 108 H 0.17 -0.10 0.16 -0.55 8.41 8.09 2keyA6 HIS 108 HA -0.00 0.01 0.55 -0.75 4.63 4.43 2keyA6 HIS 108 HB2 0.03 -0.01 0.16 -0.04 3.26 3.40 2keyA6 HIS 108 HB3 0.04 0.00 0.23 -0.04 3.20 3.43 2keyA6 HIS 108 HD2 0.03 0.01 0.02 -0.04 6.97 6.99 2keyA6 HIS 108 HE1 0.05 0.04 -0.01 -0.04 7.75 7.79 2keyA6 HIS 109 H -0.14 0.16 0.39 -0.55 8.41 8.28 2keyA6 HIS 109 HA -0.18 0.14 0.47 -0.75 4.63 4.31 2keyA6 HIS 109 HB2 -0.07 0.01 -0.49 -0.04 3.26 2.67 2keyA6 HIS 109 HB3 -0.09 0.03 -0.06 -0.04 3.20 3.03 2keyA6 HIS 109 HD2 -0.01 0.03 0.10 -0.04 6.97 7.04 2keyA6 HIS 109 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2keyA6 HIS 110 H -0.08 -0.05 0.22 -0.55 8.41 7.95 2keyA6 HIS 110 HA -0.12 0.18 0.49 -0.75 4.63 4.43 2keyA6 HIS 110 HB2 -0.11 0.01 0.14 -0.04 3.26 3.26 2keyA6 HIS 110 HB3 -0.05 -0.02 0.05 -0.04 3.20 3.14 2keyA6 HIS 110 HD2 -0.06 0.04 0.11 -0.04 6.97 7.02 2keyA6 HIS 110 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2keyA6 HIS 111 H -0.08 -0.03 -0.22 -0.55 8.41 7.54 2keyA6 HIS 111 HA -0.13 0.16 0.82 -0.75 4.63 4.72 2keyA6 HIS 111 HB2 -0.06 -0.00 0.02 -0.04 3.26 3.18 2keyA6 HIS 111 HB3 -0.11 -0.03 0.09 -0.04 3.20 3.11 2keyA6 HIS 111 HD2 -0.01 -0.00 -0.13 -0.04 6.97 6.78 2keyA6 HIS 111 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.68 2keyA6 HIS 112 H -0.29 0.28 0.03 -0.55 8.41 7.88 2keyA6 HIS 112 HA -0.26 0.22 0.60 -0.75 4.63 4.44 2keyA6 HIS 112 HB2 -0.26 0.11 -0.19 -0.04 3.26 2.88 2keyA6 HIS 112 HB3 -0.20 0.02 0.01 -0.04 3.20 2.98 2keyA6 HIS 112 HD2 -0.15 0.03 0.01 -0.04 6.97 6.81 2keyA6 HIS 112 HE1 -0.06 -0.01 0.01 -0.04 7.75 7.64