============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 3 1.000 -5.432 -0.656 0.952 -99.200 -91.000 TYR 10 0.840 -3.025 7.927 -3.550 -99.200 -91.000 HIS 14 0.900 -1.218 11.989 -5.951 -99.200 -91.000 TRP 18 1.040 -0.137 8.931 -10.036 -99.200 -91.000 TRP6 18 1.020 -1.736 7.437 -9.155 -99.200 -91.000 HIS 23 0.900 3.050 5.673 -14.753 -99.200 -91.000 TRP 27 1.040 0.232 3.403 -9.215 -99.200 -91.000 TRP6 27 1.020 0.462 4.328 -7.059 -99.200 -91.000 TYR 34 0.840 0.773 -8.996 -6.340 -99.200 -91.000 TRP 60 1.040 8.641 -9.271 2.843 -99.200 -91.000 TRP6 60 1.020 10.226 -7.733 2.012 -99.200 -91.000 TRP 80 1.040 -5.536 11.151 -0.442 -99.200 -91.000 TRP6 80 1.020 -7.428 9.740 -0.495 -99.200 -91.000 TYR 86 0.840 -10.392 9.229 3.975 -99.200 -91.000 TRP 95 1.040 7.624 -1.470 9.604 -99.200 -91.000 TRP6 95 1.020 6.090 -2.314 8.025 -99.200 -91.000 TYR 98 0.840 9.102 -5.297 6.422 -99.200 -91.000 HIS 101 0.900 19.000 1.956 9.514 -99.200 -91.000 HIS 102 0.900 23.790 -4.901 7.652 -99.200 -91.000 HIS 103 0.900 26.079 4.388 7.833 -99.200 -91.000 HIS 104 0.900 18.362 5.880 5.050 -99.200 -91.000 HIS 105 0.900 22.495 2.646 0.760 -99.200 -91.000 HIS 106 0.900 18.326 9.026 -3.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khvA2 MET 1 HA -0.04 -0.10 0.26 -0.75 4.52 3.88 2khvA2 MET 1 HB2 -0.16 0.04 0.06 -0.04 2.15 2.05 2khvA2 MET 1 HB3 -0.13 -0.01 0.13 -0.04 2.03 1.98 2khvA2 MET 1 HG2 -0.09 -0.01 -0.23 -0.04 2.63 2.25 2khvA2 MET 1 HG3 -0.11 -0.07 -0.06 -0.04 2.56 2.28 2khvA2 MET 1 HE3 -0.50 0.01 -0.04 -0.04 2.10 1.53 2khvA2 THR 2 H 0.01 0.06 0.12 -0.55 8.28 7.91 2khvA2 THR 2 HA 0.07 0.17 0.59 -0.75 4.39 4.46 2khvA2 THR 2 HB 0.09 0.38 0.24 -0.04 4.32 4.99 2khvA2 THR 2 HG23 0.04 0.03 -0.11 -0.04 1.22 1.14 2khvA2 PHE 3 H 0.22 0.95 0.32 -0.55 8.34 9.28 2khvA2 PHE 3 HA 0.07 -0.01 0.50 -0.75 4.62 4.42 2khvA2 PHE 3 HB2 0.05 0.09 0.04 -0.04 3.15 3.30 2khvA2 PHE 3 HB3 0.05 0.17 0.08 -0.04 3.06 3.32 2khvA2 PHE 3 HD2 0.07 0.03 -0.17 -0.04 7.28 7.17 2khvA2 PHE 3 HE2 0.08 -0.00 -0.07 -0.04 7.38 7.35 2khvA2 PHE 3 HZ 0.08 -0.01 -0.03 -0.04 7.32 7.32 2khvA2 SER 4 H 0.17 0.62 0.06 -0.55 8.46 8.76 2khvA2 SER 4 HA 0.08 0.06 0.37 -0.75 4.49 4.24 2khvA2 SER 4 HB2 0.11 0.03 0.02 -0.04 3.95 4.07 2khvA2 SER 4 HB3 0.07 -0.04 0.01 -0.04 3.93 3.92 2khvA2 GLU 5 H 0.03 0.09 -0.31 -0.55 8.60 7.86 2khvA2 GLU 5 HA 0.01 0.07 0.39 -0.75 4.29 4.01 2khvA2 GLU 5 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2khvA2 GLU 5 HB3 -0.01 0.06 -0.00 -0.04 1.99 1.99 2khvA2 GLU 5 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2khvA2 GLU 5 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 2khvA2 CYS 6 H -0.02 0.60 -0.16 -0.55 8.50 8.37 2khvA2 CYS 6 HA 0.12 0.04 0.29 -0.75 4.58 4.28 2khvA2 CYS 6 HB2 -0.01 0.07 0.04 -0.04 2.97 3.03 2khvA2 CYS 6 HB3 -0.07 0.01 0.13 -0.04 2.97 3.00 2khvA2 ALA 7 H -0.25 0.74 -0.06 -0.55 8.40 8.28 2khvA2 ALA 7 HA -0.07 -0.00 0.41 -0.75 4.34 3.93 2khvA2 ALA 7 HB3 -0.35 0.01 0.05 -0.04 1.41 1.08 2khvA2 ALA 8 H -0.02 0.49 -0.32 -0.55 8.40 8.01 2khvA2 ALA 8 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 2khvA2 ALA 8 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 2khvA2 LEU 9 H 0.04 0.55 -0.21 -0.55 8.37 8.20 2khvA2 LEU 9 HA 0.00 0.00 0.45 -0.75 4.35 4.05 2khvA2 LEU 9 HB2 0.32 0.16 0.19 -0.04 1.64 2.27 2khvA2 LEU 9 HB3 0.40 -0.05 0.01 -0.04 1.64 1.96 2khvA2 LEU 9 HG 0.07 0.27 0.06 -0.04 1.64 2.00 2khvA2 LEU 9 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.90 2khvA2 LEU 9 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 2khvA2 TYR 10 H -0.11 0.64 -0.11 -0.55 8.29 8.16 2khvA2 TYR 10 HA -1.60 0.02 0.42 -0.75 4.56 2.64 2khvA2 TYR 10 HB2 -0.60 0.03 0.11 -0.04 3.06 2.56 2khvA2 TYR 10 HB3 -0.22 0.12 0.18 -0.04 2.98 3.02 2khvA2 TYR 10 HD2 -0.80 0.01 -0.05 -0.04 7.15 6.27 2khvA2 TYR 10 HE2 0.04 -0.00 -0.07 -0.04 6.85 6.78 2khvA2 ILE 11 H -0.07 0.66 -0.12 -0.55 8.25 8.17 2khvA2 ILE 11 HA -0.27 -0.00 0.32 -0.75 4.18 3.47 2khvA2 ILE 11 HB 0.01 0.13 0.15 -0.04 1.89 2.14 2khvA2 ILE 11 HG12 0.36 -0.08 -0.02 -0.04 1.49 1.72 2khvA2 ILE 11 HG13 0.21 0.31 0.06 -0.04 1.21 1.76 2khvA2 ILE 11 HG23 0.14 -0.02 -0.08 -0.04 0.93 0.92 2khvA2 ILE 11 HD13 0.20 -0.03 -0.11 -0.04 0.88 0.90 2khvA2 LYS 12 H -0.18 0.56 -0.20 -0.55 8.42 8.05 2khvA2 LYS 12 HA -0.18 0.00 0.46 -0.75 4.32 3.85 2khvA2 LYS 12 HB2 -0.10 0.10 0.14 -0.04 1.87 1.97 2khvA2 LYS 12 HB3 -0.09 -0.06 0.04 -0.04 1.79 1.64 2khvA2 LYS 12 HG2 -0.05 -0.08 0.02 -0.04 1.46 1.31 2khvA2 LYS 12 HG3 -0.06 0.19 0.11 -0.04 1.46 1.66 2khvA2 LYS 12 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.54 2khvA2 LYS 12 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 2khvA2 LYS 12 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2khvA2 LYS 12 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.89 2khvA2 ALA 13 H -0.38 0.59 -0.15 -0.55 8.40 7.91 2khvA2 ALA 13 HA -0.18 0.03 0.47 -0.75 4.34 3.91 2khvA2 ALA 13 HB3 -0.26 -0.00 0.11 -0.04 1.41 1.21 2khvA2 HIS 14 H -0.81 0.73 -0.08 -0.55 8.41 7.71 2khvA2 HIS 14 HA -0.67 0.13 0.67 -0.75 4.63 4.01 2khvA2 HIS 14 HB2 -1.27 0.02 0.05 -0.04 3.26 2.02 2khvA2 HIS 14 HB3 -1.79 0.02 0.01 -0.04 3.20 1.40 2khvA2 HIS 14 HD2 -0.38 0.03 0.06 -0.04 6.97 6.63 2khvA2 HIS 14 HE1 0.15 -0.01 -0.01 -0.04 7.75 7.84 2khvA2 ARG 15 H -0.65 0.28 -0.59 -0.55 8.46 6.95 2khvA2 ARG 15 HA -1.04 -0.01 0.37 -0.75 4.34 2.91 2khvA2 ARG 15 HB2 -0.18 -0.14 0.06 -0.04 1.90 1.60 2khvA2 ARG 15 HB3 -0.35 0.46 0.25 -0.04 1.80 2.12 2khvA2 ARG 15 HG2 -0.28 0.42 0.10 -0.04 1.67 1.87 2khvA2 ARG 15 HG3 -0.22 -0.03 -0.14 -0.04 1.67 1.24 2khvA2 ARG 15 HD2 -0.13 -0.04 0.07 -0.04 3.22 3.08 2khvA2 ARG 15 HD3 -0.12 -0.01 0.05 -0.04 3.22 3.10 2khvA2 SER 16 H -0.41 0.21 -0.28 -0.55 8.46 7.44 2khvA2 SER 16 HA -0.17 0.32 0.41 -0.75 4.49 4.29 2khvA2 SER 16 HB2 -0.16 0.02 0.08 -0.04 3.95 3.85 2khvA2 SER 16 HB3 -0.17 0.03 -0.01 -0.04 3.93 3.73 2khvA2 SER 17 H -0.61 0.23 -0.56 -0.55 8.46 6.97 2khvA2 SER 17 HA -0.17 0.10 0.68 -0.75 4.49 4.35 2khvA2 SER 17 HB2 -0.40 -0.04 0.06 -0.04 3.95 3.54 2khvA2 SER 17 HB3 -1.22 0.17 0.04 -0.04 3.93 2.88 2khvA2 TRP 18 H -0.36 0.42 -0.50 -0.55 7.97 6.98 2khvA2 TRP 18 HA -0.08 0.14 0.79 -0.75 4.62 4.72 2khvA2 TRP 18 HB2 -0.22 0.11 0.13 -0.04 3.23 3.20 2khvA2 TRP 18 HB3 -0.05 -0.19 0.15 -0.04 3.23 3.10 2khvA2 TRP 18 HD1 -0.25 0.11 -0.34 -0.04 7.22 6.69 2khvA2 TRP 18 HE1 -0.46 -0.02 -0.08 -0.04 10.20 9.60 2khvA2 TRP 18 HE3 -0.43 -0.09 -0.05 -0.04 7.59 6.98 2khvA2 TRP 18 HZ2 -0.88 -0.01 -0.10 -0.04 7.44 6.41 2khvA2 TRP 18 HZ3 -0.55 -0.05 -0.02 -0.04 7.13 6.46 2khvA2 TRP 18 HH2 -0.89 -0.03 -0.13 -0.04 7.19 6.10 2khvA2 LYS 19 H 0.00 0.21 -0.52 -0.55 8.42 7.57 2khvA2 LYS 19 HA -0.01 0.06 0.21 -0.75 4.32 3.82 2khvA2 LYS 19 HB2 -0.00 0.09 -0.33 -0.04 1.87 1.59 2khvA2 LYS 19 HB3 -0.02 0.22 -0.22 -0.04 1.79 1.73 2khvA2 LYS 19 HG2 0.00 0.02 -0.04 -0.04 1.46 1.39 2khvA2 LYS 19 HG3 0.03 -0.04 -0.26 -0.04 1.46 1.15 2khvA2 LYS 19 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 2khvA2 LYS 19 HD3 -0.04 -0.08 -0.06 -0.04 1.68 1.46 2khvA2 LYS 19 HE2 -0.02 -0.07 0.04 -0.04 2.99 2.89 2khvA2 LYS 19 HE3 -0.03 0.36 0.07 -0.04 2.99 3.35 2khvA2 ASN 20 H -0.03 0.06 0.07 -0.55 8.53 8.09 2khvA2 ASN 20 HA -0.01 0.09 0.14 -0.75 4.76 4.23 2khvA2 ASN 20 HB2 -0.02 -0.02 0.21 -0.04 2.88 3.00 2khvA2 ASN 20 HB3 -0.02 0.00 0.02 -0.04 2.79 2.75 2khvA2 ASN 20 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.00 2khvA2 ASN 20 HD22 -0.03 0.01 0.04 -0.04 7.74 7.72 2khvA2 THR 21 H 0.01 0.39 0.19 -0.55 8.28 8.31 2khvA2 THR 21 HA -0.10 0.22 0.60 -0.75 4.39 4.36 2khvA2 THR 21 HB -0.52 -0.22 0.26 -0.04 4.32 3.80 2khvA2 THR 21 HG23 -0.19 0.03 0.00 -0.04 1.22 1.02 2khvA2 LYS 22 H -0.16 0.24 0.14 -0.55 8.42 8.09 2khvA2 LYS 22 HA 0.00 0.22 0.85 -0.75 4.32 4.64 2khvA2 LYS 22 HB2 -0.02 0.04 0.09 -0.04 1.87 1.95 2khvA2 LYS 22 HB3 0.02 -0.01 0.19 -0.04 1.79 1.95 2khvA2 LYS 22 HG2 -0.01 0.06 -0.05 -0.04 1.46 1.42 2khvA2 LYS 22 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 2khvA2 LYS 22 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 2khvA2 LYS 22 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.68 2khvA2 LYS 22 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2khvA2 LYS 22 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 2khvA2 HIS 23 H -0.11 0.12 -0.29 -0.55 8.41 7.58 2khvA2 HIS 23 HA 0.06 0.08 0.41 -0.75 4.63 4.43 2khvA2 HIS 23 HB2 -0.09 0.11 0.07 -0.04 3.26 3.31 2khvA2 HIS 23 HB3 -0.24 0.06 0.00 -0.04 3.20 2.98 2khvA2 HIS 23 HD2 0.02 -0.03 -0.04 -0.04 6.97 6.87 2khvA2 HIS 23 HE1 0.01 0.05 0.00 -0.04 7.75 7.77 2khvA2 ALA 24 H 0.11 0.20 -0.34 -0.55 8.40 7.82 2khvA2 ALA 24 HA 0.11 0.11 0.33 -0.75 4.34 4.13 2khvA2 ALA 24 HB3 0.11 0.05 0.04 -0.04 1.41 1.56 2khvA2 ASP 25 H 0.09 0.19 -0.34 -0.55 8.40 7.79 2khvA2 ASP 25 HA 0.09 0.07 0.52 -0.75 4.63 4.55 2khvA2 ASP 25 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 2khvA2 ASP 25 HB3 0.06 0.15 0.15 -0.04 2.70 3.02 2khvA2 GLN 26 H 0.13 0.38 -0.08 -0.55 8.47 8.35 2khvA2 GLN 26 HA 0.06 0.01 0.32 -0.75 4.36 4.00 2khvA2 GLN 26 HB2 0.20 0.07 0.16 -0.04 2.15 2.54 2khvA2 GLN 26 HB3 0.03 -0.00 0.04 -0.04 2.02 2.05 2khvA2 GLN 26 HG2 0.06 -0.00 0.02 -0.04 2.40 2.44 2khvA2 GLN 26 HG3 0.10 0.09 0.07 -0.04 2.39 2.60 2khvA2 GLN 26 HE21 0.08 0.03 -0.09 -0.04 6.97 6.94 2khvA2 GLN 26 HE22 0.14 -0.02 -0.09 -0.04 7.69 7.68 2khvA2 TRP 27 H 0.36 0.51 -0.38 -0.55 7.97 7.92 2khvA2 TRP 27 HA -0.06 0.07 0.65 -0.75 4.62 4.53 2khvA2 TRP 27 HB2 -0.07 0.10 0.14 -0.04 3.23 3.35 2khvA2 TRP 27 HB3 -0.01 -0.03 -0.03 -0.04 3.23 3.12 2khvA2 TRP 27 HD1 -0.33 0.17 -0.01 -0.04 7.22 7.01 2khvA2 TRP 27 HE1 -0.73 -0.03 -0.05 -0.04 10.20 9.35 2khvA2 TRP 27 HE3 0.13 -0.01 -0.06 -0.04 7.59 7.61 2khvA2 TRP 27 HZ2 -0.35 0.00 -0.04 -0.04 7.44 7.02 2khvA2 TRP 27 HZ3 0.34 0.04 -0.03 -0.04 7.13 7.43 2khvA2 TRP 27 HH2 0.20 0.01 -0.01 -0.04 7.19 7.36 2khvA2 THR 28 H 0.24 0.55 0.00 -0.55 8.28 8.52 2khvA2 THR 28 HA 0.17 0.01 0.26 -0.75 4.39 4.07 2khvA2 THR 28 HB 0.10 -0.01 0.19 -0.04 4.32 4.56 2khvA2 THR 28 HG23 0.08 -0.01 -0.06 -0.04 1.22 1.18 2khvA2 ASN 29 H 0.08 0.85 0.03 -0.55 8.53 8.95 2khvA2 ASN 29 HA 0.02 0.02 0.28 -0.75 4.76 4.32 2khvA2 ASN 29 HB2 0.03 0.01 0.08 -0.04 2.88 2.97 2khvA2 ASN 29 HB3 0.02 0.00 0.05 -0.04 2.79 2.83 2khvA2 ASN 29 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2khvA2 ASN 29 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 2khvA2 THR 30 H 0.03 0.30 -0.31 -0.55 8.28 7.76 2khvA2 THR 30 HA -0.10 0.06 0.41 -0.75 4.39 4.01 2khvA2 THR 30 HB 0.21 -0.05 0.02 -0.04 4.32 4.47 2khvA2 THR 30 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 2khvA2 ILE 31 H 0.08 0.51 -0.12 -0.55 8.25 8.17 2khvA2 ILE 31 HA 0.15 -0.03 0.44 -0.75 4.18 3.99 2khvA2 ILE 31 HB 0.15 0.11 0.10 -0.04 1.89 2.22 2khvA2 ILE 31 HG12 0.12 -0.07 0.02 -0.04 1.49 1.52 2khvA2 ILE 31 HG13 0.07 0.19 0.13 -0.04 1.21 1.56 2khvA2 ILE 31 HG23 0.26 -0.02 -0.14 -0.04 0.93 0.98 2khvA2 ILE 31 HD13 0.24 -0.02 -0.08 -0.04 0.88 0.97 2khvA2 LYS 32 H 0.06 0.73 -0.14 -0.55 8.42 8.52 2khvA2 LYS 32 HA 0.07 -0.03 0.37 -0.75 4.32 3.97 2khvA2 LYS 32 HB2 0.05 0.06 0.08 -0.04 1.87 2.02 2khvA2 LYS 32 HB3 0.01 0.13 0.07 -0.04 1.79 1.95 2khvA2 LYS 32 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 2khvA2 LYS 32 HG3 0.04 -0.05 0.04 -0.04 1.46 1.44 2khvA2 LYS 32 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 2khvA2 LYS 32 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 2khvA2 LYS 32 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2khvA2 LYS 32 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2khvA2 THR 33 H -0.07 0.28 -0.41 -0.55 8.28 7.53 2khvA2 THR 33 HA -0.09 0.08 0.49 -0.75 4.39 4.11 2khvA2 THR 33 HB -0.55 0.03 0.19 -0.04 4.32 3.95 2khvA2 THR 33 HG23 -0.29 -0.02 -0.05 -0.04 1.22 0.82 2khvA2 TYR 34 H -0.11 0.65 0.13 -0.55 8.29 8.40 2khvA2 TYR 34 HA -0.02 0.10 0.44 -0.75 4.56 4.33 2khvA2 TYR 34 HB2 -0.03 -0.01 0.14 -0.04 3.06 3.11 2khvA2 TYR 34 HB3 -0.05 -0.00 0.00 -0.04 2.98 2.89 2khvA2 TYR 34 HD2 -0.05 0.02 -0.02 -0.04 7.15 7.07 2khvA2 TYR 34 HE2 -0.06 -0.02 -0.00 -0.04 6.85 6.73 2khvA2 CYS 35 H 0.14 0.37 0.11 -0.55 8.50 8.56 2khvA2 CYS 35 HA 0.03 0.09 0.49 -0.75 4.58 4.44 2khvA2 CYS 35 HB2 0.20 0.13 0.06 -0.04 2.97 3.32 2khvA2 CYS 35 HB3 -0.01 -0.08 0.01 -0.04 2.97 2.85 2khvA2 GLY 36 H 0.08 0.34 -0.26 -0.55 8.43 8.05 2khvA2 GLY 36 HA2 0.11 -0.11 0.30 -0.51 4.01 3.80 2khvA2 GLY 36 HA3 0.06 0.35 0.36 -0.51 4.01 4.26 2khvA2 PRO 37 HA 0.03 0.04 0.38 -0.51 4.44 4.37 2khvA2 PRO 37 HB2 0.02 0.05 -0.05 -0.04 2.28 2.26 2khvA2 PRO 37 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2khvA2 PRO 37 HG2 0.01 0.10 0.08 -0.04 2.03 2.18 2khvA2 PRO 37 HG3 0.01 -0.02 0.08 -0.04 2.03 2.05 2khvA2 PRO 37 HD2 0.03 0.22 -0.26 -0.04 3.68 3.62 2khvA2 PRO 37 HD3 0.02 0.29 0.09 -0.04 3.65 4.01 2khvA2 VAL 38 H 0.03 0.16 -0.71 -0.55 8.24 7.16 2khvA2 VAL 38 HA 0.01 0.14 0.63 -0.75 4.13 4.16 2khvA2 VAL 38 HB -0.01 -0.07 0.21 -0.04 2.12 2.21 2khvA2 VAL 38 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2khvA2 VAL 38 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 2khvA2 ILE 39 H -0.02 0.52 0.20 -0.55 8.25 8.40 2khvA2 ILE 39 HA -0.02 0.18 0.81 -0.75 4.18 4.40 2khvA2 ILE 39 HB -0.21 -0.03 0.10 -0.04 1.89 1.70 2khvA2 ILE 39 HG12 -0.19 0.02 0.10 -0.04 1.49 1.38 2khvA2 ILE 39 HG13 -0.42 0.02 -0.18 -0.04 1.21 0.59 2khvA2 ILE 39 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.65 2khvA2 ILE 39 HD13 -0.70 -0.02 -0.05 -0.04 0.88 0.07 2khvA2 GLY 40 H 0.05 0.36 -0.05 -0.55 8.43 8.25 2khvA2 GLY 40 HA2 0.25 -0.13 0.33 -0.51 4.01 3.95 2khvA2 GLY 40 HA3 0.11 0.28 0.43 -0.51 4.01 4.33 2khvA2 PRO 41 HA 0.06 0.00 0.44 -0.51 4.44 4.43 2khvA2 PRO 41 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2khvA2 PRO 41 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 2khvA2 PRO 41 HG2 0.03 0.09 -0.00 -0.04 2.03 2.11 2khvA2 PRO 41 HG3 0.04 0.00 0.02 -0.04 2.03 2.05 2khvA2 PRO 41 HD2 0.04 0.17 -0.18 -0.04 3.68 3.68 2khvA2 PRO 41 HD3 0.06 0.39 0.16 -0.04 3.65 4.22 2khvA2 LEU 42 H 0.07 0.15 -0.91 -0.55 8.37 7.13 2khvA2 LEU 42 HA 0.04 0.09 0.72 -0.75 4.35 4.45 2khvA2 LEU 42 HB2 0.03 0.14 0.09 -0.04 1.64 1.86 2khvA2 LEU 42 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2khvA2 LEU 42 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 2khvA2 LEU 42 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 2khvA2 LEU 42 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2khvA2 SER 43 H 0.04 0.11 0.17 -0.55 8.46 8.24 2khvA2 SER 43 HA 0.06 0.22 0.60 -0.75 4.49 4.62 2khvA2 SER 43 HB2 0.03 0.08 0.15 -0.04 3.95 4.17 2khvA2 SER 43 HB3 0.04 -0.19 0.17 -0.04 3.93 3.90 2khvA2 VAL 44 H 0.07 0.72 0.26 -0.55 8.24 8.74 2khvA2 VAL 44 HA 0.23 0.05 0.44 -0.75 4.13 4.10 2khvA2 VAL 44 HB 0.12 -0.01 -0.08 -0.04 2.12 2.10 2khvA2 VAL 44 HG13 0.03 0.09 -0.04 -0.04 0.97 1.00 2khvA2 VAL 44 HG23 0.21 -0.00 -0.04 -0.04 0.95 1.08 2khvA2 GLN 45 H 0.06 0.07 -0.24 -0.55 8.47 7.81 2khvA2 GLN 45 HA 0.05 0.19 0.56 -0.75 4.36 4.41 2khvA2 GLN 45 HB2 0.03 -0.03 0.15 -0.04 2.15 2.26 2khvA2 GLN 45 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.94 2khvA2 GLN 45 HG2 0.04 0.43 0.16 -0.04 2.40 2.99 2khvA2 GLN 45 HG3 0.02 -0.04 0.04 -0.04 2.39 2.37 2khvA2 GLN 45 HE21 0.02 0.14 -0.04 -0.04 6.97 7.05 2khvA2 GLN 45 HE22 0.01 -0.11 0.06 -0.04 7.69 7.61 2khvA2 ASP 46 H 0.04 0.07 -0.28 -0.55 8.40 7.68 2khvA2 ASP 46 HA 0.02 0.07 0.26 -0.75 4.63 4.22 2khvA2 ASP 46 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 2khvA2 ASP 46 HB3 0.02 -0.03 0.07 -0.04 2.70 2.71 2khvA2 VAL 47 H 0.05 0.19 -0.65 -0.55 8.24 7.29 2khvA2 VAL 47 HA -0.01 -0.09 0.38 -0.75 4.13 3.66 2khvA2 VAL 47 HB 0.06 0.16 0.08 -0.04 2.12 2.38 2khvA2 VAL 47 HG13 -0.03 -0.04 -0.16 -0.04 0.97 0.70 2khvA2 VAL 47 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 2khvA2 ASP 48 H -0.01 0.07 0.30 -0.55 8.40 8.21 2khvA2 ASP 48 HA -0.04 0.29 0.92 -0.75 4.63 5.06 2khvA2 ASP 48 HB2 -0.01 0.25 -0.01 -0.04 2.71 2.90 2khvA2 ASP 48 HB3 0.00 -0.10 0.14 -0.04 2.70 2.70 2khvA2 THR 49 H -0.06 0.24 0.19 -0.55 8.28 8.10 2khvA2 THR 49 HA -0.16 0.18 0.38 -0.75 4.39 4.04 2khvA2 THR 49 HB 0.01 0.00 0.09 -0.04 4.32 4.38 2khvA2 THR 49 HG23 -0.12 0.05 0.05 -0.04 1.22 1.16 2khvA2 LYS 50 H 0.03 0.08 -0.15 -0.55 8.42 7.83 2khvA2 LYS 50 HA 0.08 0.12 0.36 -0.75 4.32 4.13 2khvA2 LYS 50 HB2 0.03 0.01 0.11 -0.04 1.87 1.97 2khvA2 LYS 50 HB3 0.03 0.00 0.06 -0.04 1.79 1.83 2khvA2 LYS 50 HG2 0.04 0.02 0.05 -0.04 1.46 1.52 2khvA2 LYS 50 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2khvA2 LYS 50 HD2 0.03 0.01 -0.17 -0.04 1.69 1.52 2khvA2 LYS 50 HD3 0.04 -0.03 -0.22 -0.04 1.68 1.42 2khvA2 LYS 50 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2khvA2 LYS 50 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2khvA2 LEU 51 H 0.03 0.07 -0.27 -0.55 8.37 7.65 2khvA2 LEU 51 HA 0.04 0.09 0.36 -0.75 4.35 4.08 2khvA2 LEU 51 HB2 0.01 0.00 0.19 -0.04 1.64 1.79 2khvA2 LEU 51 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 2khvA2 LEU 51 HG 0.01 -0.09 0.10 -0.04 1.64 1.62 2khvA2 LEU 51 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2khvA2 LEU 51 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2khvA2 ILE 52 H 0.07 0.54 -0.11 -0.55 8.25 8.20 2khvA2 ILE 52 HA 0.08 0.02 0.36 -0.75 4.18 3.88 2khvA2 ILE 52 HB 0.31 0.13 0.06 -0.04 1.89 2.35 2khvA2 ILE 52 HG12 -0.00 -0.05 -0.08 -0.04 1.49 1.32 2khvA2 ILE 52 HG13 0.00 0.27 -0.06 -0.04 1.21 1.38 2khvA2 ILE 52 HG23 0.32 -0.01 -0.09 -0.04 0.93 1.12 2khvA2 ILE 52 HD13 -0.12 0.01 -0.33 -0.04 0.88 0.40 2khvA2 MET 53 H 0.26 0.44 -0.25 -0.55 8.47 8.37 2khvA2 MET 53 HA 0.25 0.02 0.41 -0.75 4.52 4.45 2khvA2 MET 53 HB2 0.11 0.17 0.14 -0.04 2.15 2.53 2khvA2 MET 53 HB3 0.05 -0.04 0.03 -0.04 2.03 2.04 2khvA2 MET 53 HG2 -0.16 -0.04 0.04 -0.04 2.63 2.43 2khvA2 MET 53 HG3 0.38 0.35 0.13 -0.04 2.56 3.38 2khvA2 MET 53 HE3 0.20 -0.02 -0.04 -0.04 2.10 2.20 2khvA2 LYS 54 H 0.10 0.34 -0.29 -0.55 8.42 8.02 2khvA2 LYS 54 HA 0.08 0.03 0.46 -0.75 4.32 4.13 2khvA2 LYS 54 HB2 0.05 0.12 0.17 -0.04 1.87 2.17 2khvA2 LYS 54 HB3 0.04 -0.02 0.05 -0.04 1.79 1.82 2khvA2 LYS 54 HG2 0.06 0.19 0.09 -0.04 1.46 1.76 2khvA2 LYS 54 HG3 0.04 -0.05 0.01 -0.04 1.46 1.41 2khvA2 LYS 54 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2khvA2 LYS 54 HD3 0.04 -0.00 0.03 -0.04 1.68 1.70 2khvA2 LYS 54 HE2 0.07 0.02 -0.03 -0.04 2.99 3.00 2khvA2 LYS 54 HE3 0.05 -0.01 -0.13 -0.04 2.99 2.86 2khvA2 VAL 55 H 0.07 0.51 -0.09 -0.55 8.24 8.18 2khvA2 VAL 55 HA 0.02 0.05 0.49 -0.75 4.13 3.94 2khvA2 VAL 55 HB 0.03 0.11 0.13 -0.04 2.12 2.35 2khvA2 VAL 55 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2khvA2 VAL 55 HG23 -0.02 0.08 -0.00 -0.04 0.95 0.96 2khvA2 LEU 56 H 0.11 0.51 -0.20 -0.55 8.37 8.24 2khvA2 LEU 56 HA -0.16 0.01 0.40 -0.75 4.35 3.85 2khvA2 LEU 56 HB2 0.32 0.12 0.10 -0.04 1.64 2.14 2khvA2 LEU 56 HB3 -0.24 -0.10 0.03 -0.04 1.64 1.30 2khvA2 LEU 56 HG 0.11 0.14 0.05 -0.04 1.64 1.90 2khvA2 LEU 56 HD13 0.28 -0.02 -0.05 -0.04 0.93 1.10 2khvA2 LEU 56 HD23 -0.22 -0.03 -0.02 -0.04 0.89 0.58 2khvA2 ASP 57 H 0.15 0.33 -0.35 -0.55 8.40 7.97 2khvA2 ASP 57 HA 0.37 -0.03 0.29 -0.75 4.63 4.50 2khvA2 ASP 57 HB2 0.12 0.16 0.23 -0.04 2.71 3.18 2khvA2 ASP 57 HB3 0.09 0.08 0.15 -0.04 2.70 2.97 2khvA2 PRO 58 HA 0.06 0.06 0.42 -0.51 4.44 4.46 2khvA2 PRO 58 HB2 0.03 0.00 0.02 -0.04 2.28 2.28 2khvA2 PRO 58 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 2khvA2 PRO 58 HG2 0.01 0.08 -0.01 -0.04 2.03 2.08 2khvA2 PRO 58 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2khvA2 PRO 58 HD2 0.04 0.21 -0.39 -0.04 3.68 3.50 2khvA2 PRO 58 HD3 0.06 0.15 0.14 -0.04 3.65 3.96 2khvA2 ILE 59 H -0.03 0.35 -0.56 -0.55 8.25 7.45 2khvA2 ILE 59 HA -0.12 0.04 0.61 -0.75 4.18 3.96 2khvA2 ILE 59 HB -0.41 0.14 0.15 -0.04 1.89 1.73 2khvA2 ILE 59 HG12 -0.10 0.18 0.09 -0.04 1.49 1.62 2khvA2 ILE 59 HG13 -0.23 -0.03 0.02 -0.04 1.21 0.93 2khvA2 ILE 59 HG23 -0.43 -0.00 -0.00 -0.04 0.93 0.45 2khvA2 ILE 59 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.66 2khvA2 TRP 60 H 0.01 0.66 -0.03 -0.55 7.97 8.07 2khvA2 TRP 60 HA -0.10 -0.06 0.29 -0.75 4.62 3.99 2khvA2 TRP 60 HB2 -0.06 0.24 0.11 -0.04 3.23 3.47 2khvA2 TRP 60 HB3 -0.08 -0.05 0.01 -0.04 3.23 3.06 2khvA2 TRP 60 HD1 -0.04 0.05 -0.33 -0.04 7.22 6.85 2khvA2 TRP 60 HE1 -0.10 -0.01 -0.09 -0.04 10.20 9.96 2khvA2 TRP 60 HE3 -0.15 -0.06 0.08 -0.04 7.59 7.43 2khvA2 TRP 60 HZ2 -1.20 0.01 -0.07 -0.04 7.44 6.15 2khvA2 TRP 60 HZ3 -0.19 -0.05 -0.03 -0.04 7.13 6.81 2khvA2 TRP 60 HH2 -0.40 -0.02 -0.02 -0.04 7.19 6.71 2khvA2 GLU 61 H 0.11 0.18 -0.67 -0.55 8.60 7.67 2khvA2 GLU 61 HA 0.07 0.08 0.50 -0.75 4.29 4.19 2khvA2 GLU 61 HB2 0.04 0.17 0.05 -0.04 2.09 2.31 2khvA2 GLU 61 HB3 0.04 -0.03 0.03 -0.04 1.99 1.98 2khvA2 GLU 61 HG2 0.06 -0.03 -0.02 -0.04 2.34 2.30 2khvA2 GLU 61 HG3 0.10 0.12 0.02 -0.04 2.34 2.54 2khvA2 GLN 62 H -0.00 0.17 -0.28 -0.55 8.47 7.81 2khvA2 GLN 62 HA 0.00 0.14 0.75 -0.75 4.36 4.50 2khvA2 GLN 62 HB2 -0.03 -0.00 0.20 -0.04 2.15 2.28 2khvA2 GLN 62 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.96 2khvA2 GLN 62 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 2khvA2 GLN 62 HG3 0.01 0.07 -0.01 -0.04 2.39 2.42 2khvA2 GLN 62 HE21 0.01 0.45 0.01 -0.04 6.97 7.40 2khvA2 GLN 62 HE22 0.03 -0.06 -0.04 -0.04 7.69 7.59 2khvA2 LYS 63 H -0.10 0.70 0.12 -0.55 8.42 8.59 2khvA2 LYS 63 HA -0.07 0.19 0.89 -0.75 4.32 4.58 2khvA2 LYS 63 HB2 -0.23 0.00 0.18 -0.04 1.87 1.78 2khvA2 LYS 63 HB3 -0.15 -0.15 0.11 -0.04 1.79 1.57 2khvA2 LYS 63 HG2 -0.05 0.11 -0.11 -0.04 1.46 1.37 2khvA2 LYS 63 HG3 -0.05 -0.03 -0.32 -0.04 1.46 1.02 2khvA2 LYS 63 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.52 2khvA2 LYS 63 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.54 2khvA2 LYS 63 HE2 0.07 0.03 -0.04 -0.04 2.99 3.01 2khvA2 LYS 63 HE3 0.14 -0.01 -0.02 -0.04 2.99 3.06 2khvA2 PRO 64 HA -0.10 0.09 0.37 -0.51 4.44 4.29 2khvA2 PRO 64 HB2 0.08 -0.07 0.08 -0.04 2.28 2.34 2khvA2 PRO 64 HB3 0.34 0.07 0.11 -0.04 2.02 2.50 2khvA2 PRO 64 HG2 0.05 0.00 0.05 -0.04 2.03 2.09 2khvA2 PRO 64 HG3 0.11 0.46 0.05 -0.04 2.03 2.60 2khvA2 PRO 64 HD2 -0.02 0.01 0.12 -0.04 3.68 3.75 2khvA2 PRO 64 HD3 -0.01 0.29 -0.47 -0.04 3.65 3.42 2khvA2 GLU 65 H -0.07 0.22 -0.03 -0.55 8.60 8.18 2khvA2 GLU 65 HA -0.09 0.11 0.43 -0.75 4.29 3.98 2khvA2 GLU 65 HB2 -0.08 0.00 0.05 -0.04 2.09 2.02 2khvA2 GLU 65 HB3 -0.07 0.04 0.06 -0.04 1.99 1.97 2khvA2 GLU 65 HG2 -0.02 0.05 0.04 -0.04 2.34 2.36 2khvA2 GLU 65 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 2khvA2 THR 66 H -0.19 0.10 -0.40 -0.55 8.28 7.24 2khvA2 THR 66 HA -0.21 0.04 0.36 -0.75 4.39 3.82 2khvA2 THR 66 HB -0.28 0.17 0.09 -0.04 4.32 4.26 2khvA2 THR 66 HG23 -0.28 0.00 -0.04 -0.04 1.22 0.87 2khvA2 ALA 67 H -0.47 0.55 -0.22 -0.55 8.40 7.71 2khvA2 ALA 67 HA -0.52 0.01 0.41 -0.75 4.34 3.49 2khvA2 ALA 67 HB3 -1.29 0.06 0.03 -0.04 1.41 0.17 2khvA2 SER 68 H -0.52 0.40 -0.27 -0.55 8.46 7.52 2khvA2 SER 68 HA -0.20 0.06 0.44 -0.75 4.49 4.03 2khvA2 SER 68 HB2 -0.13 0.13 0.19 -0.04 3.95 4.09 2khvA2 SER 68 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 2khvA2 ARG 69 H -0.21 0.52 -0.07 -0.55 8.46 8.14 2khvA2 ARG 69 HA -0.13 0.04 0.41 -0.75 4.34 3.91 2khvA2 ARG 69 HB2 -0.19 0.05 0.15 -0.04 1.90 1.87 2khvA2 ARG 69 HB3 -0.18 -0.04 0.03 -0.04 1.80 1.58 2khvA2 ARG 69 HG2 -0.11 -0.04 0.02 -0.04 1.67 1.50 2khvA2 ARG 69 HG3 -0.14 0.30 -0.01 -0.04 1.67 1.78 2khvA2 ARG 69 HD2 -0.09 -0.03 -0.05 -0.04 3.22 3.01 2khvA2 ARG 69 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 2khvA2 LEU 70 H -0.24 0.77 -0.09 -0.55 8.37 8.26 2khvA2 LEU 70 HA -0.22 0.01 0.46 -0.75 4.35 3.84 2khvA2 LEU 70 HB2 -0.26 0.02 0.09 -0.04 1.64 1.46 2khvA2 LEU 70 HB3 -0.25 0.12 0.15 -0.04 1.64 1.62 2khvA2 LEU 70 HG -0.08 -0.03 -0.21 -0.04 1.64 1.27 2khvA2 LEU 70 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.81 2khvA2 LEU 70 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 2khvA2 ARG 71 H -0.15 0.53 -0.24 -0.55 8.46 8.05 2khvA2 ARG 71 HA 0.04 -0.04 0.35 -0.75 4.34 3.94 2khvA2 ARG 71 HB2 0.03 0.08 0.16 -0.04 1.90 2.12 2khvA2 ARG 71 HB3 0.03 0.15 0.19 -0.04 1.80 2.13 2khvA2 ARG 71 HG2 0.24 0.00 -0.12 -0.04 1.67 1.75 2khvA2 ARG 71 HG3 0.34 -0.12 0.07 -0.04 1.67 1.92 2khvA2 ARG 71 HD2 0.89 0.18 0.02 -0.04 3.22 4.27 2khvA2 ARG 71 HD3 0.49 -0.08 -0.01 -0.04 3.22 3.58 2khvA2 GLY 72 H -0.05 0.46 -0.30 -0.55 8.43 7.99 2khvA2 GLY 72 HA2 0.05 0.04 0.41 -0.51 4.01 4.00 2khvA2 GLY 72 HA3 -0.01 0.09 0.31 -0.51 4.01 3.89 2khvA2 ARG 73 H -0.13 0.43 -0.24 -0.55 8.46 7.97 2khvA2 ARG 73 HA 0.01 0.04 0.52 -0.75 4.34 4.15 2khvA2 ARG 73 HB2 -0.33 0.14 0.15 -0.04 1.90 1.82 2khvA2 ARG 73 HB3 -0.73 -0.06 0.04 -0.04 1.80 1.01 2khvA2 ARG 73 HG2 -0.76 -0.05 0.01 -0.04 1.67 0.83 2khvA2 ARG 73 HG3 -0.47 0.26 0.11 -0.04 1.67 1.54 2khvA2 ARG 73 HD2 -2.99 -0.05 -0.00 -0.04 3.22 0.14 2khvA2 ARG 73 HD3 -1.09 -0.02 -0.03 -0.04 3.22 2.04 2khvA2 ILE 74 H 0.00 0.58 -0.11 -0.55 8.25 8.18 2khvA2 ILE 74 HA 0.20 -0.01 0.44 -0.75 4.18 4.06 2khvA2 ILE 74 HB 0.08 0.18 0.15 -0.04 1.89 2.26 2khvA2 ILE 74 HG12 0.18 -0.07 -0.01 -0.04 1.49 1.55 2khvA2 ILE 74 HG13 0.03 0.35 0.01 -0.04 1.21 1.55 2khvA2 ILE 74 HG23 0.13 -0.03 -0.10 -0.04 0.93 0.89 2khvA2 ILE 74 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 2khvA2 GLU 75 H 0.08 0.69 -0.22 -0.55 8.60 8.60 2khvA2 GLU 75 HA 0.06 -0.08 0.35 -0.75 4.29 3.86 2khvA2 GLU 75 HB2 0.08 0.16 0.02 -0.04 2.09 2.32 2khvA2 GLU 75 HB3 0.08 0.17 0.07 -0.04 1.99 2.28 2khvA2 GLU 75 HG2 0.05 -0.08 -0.03 -0.04 2.34 2.24 2khvA2 GLU 75 HG3 0.04 -0.12 -0.11 -0.04 2.34 2.11 2khvA2 SER 76 H 0.11 0.41 -0.33 -0.55 8.46 8.10 2khvA2 SER 76 HA 0.12 0.01 0.36 -0.75 4.49 4.22 2khvA2 SER 76 HB2 0.31 0.18 0.16 -0.04 3.95 4.56 2khvA2 SER 76 HB3 0.33 -0.05 0.04 -0.04 3.93 4.21 2khvA2 VAL 77 H 0.02 0.48 -0.22 -0.55 8.24 7.97 2khvA2 VAL 77 HA -0.68 0.04 0.45 -0.75 4.13 3.18 2khvA2 VAL 77 HB 0.12 0.09 0.16 -0.04 2.12 2.45 2khvA2 VAL 77 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 2khvA2 VAL 77 HG23 0.07 0.08 0.02 -0.04 0.95 1.09 2khvA2 LEU 78 H 0.10 0.72 -0.02 -0.55 8.37 8.62 2khvA2 LEU 78 HA 0.15 0.04 0.40 -0.75 4.35 4.18 2khvA2 LEU 78 HB2 0.07 0.04 0.06 -0.04 1.64 1.77 2khvA2 LEU 78 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.65 2khvA2 LEU 78 HG 0.22 0.13 0.03 -0.04 1.64 1.98 2khvA2 LEU 78 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 2khvA2 LEU 78 HD23 0.25 0.00 -0.03 -0.04 0.89 1.07 2khvA2 ASP 79 H 0.07 0.59 -0.28 -0.55 8.40 8.23 2khvA2 ASP 79 HA 0.03 -0.01 0.43 -0.75 4.63 4.33 2khvA2 ASP 79 HB2 0.07 0.14 0.11 -0.04 2.71 2.98 2khvA2 ASP 79 HB3 0.10 0.12 0.15 -0.04 2.70 3.03 2khvA2 TRP 80 H 0.19 0.53 -0.19 -0.55 7.97 7.96 2khvA2 TRP 80 HA -0.03 0.02 0.42 -0.75 4.62 4.27 2khvA2 TRP 80 HB2 0.04 0.04 0.14 -0.04 3.23 3.40 2khvA2 TRP 80 HB3 -0.09 0.18 0.21 -0.04 3.23 3.49 2khvA2 TRP 80 HD1 -0.01 -0.01 0.01 -0.04 7.22 7.17 2khvA2 TRP 80 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.10 2khvA2 TRP 80 HE3 0.13 0.12 -0.05 -0.04 7.59 7.75 2khvA2 TRP 80 HZ2 0.08 0.01 -0.09 -0.04 7.44 7.41 2khvA2 TRP 80 HZ3 0.23 0.02 -0.02 -0.04 7.13 7.32 2khvA2 TRP 80 HH2 0.20 -0.03 -0.12 -0.04 7.19 7.20 2khvA2 ALA 81 H 0.21 0.54 -0.20 -0.55 8.40 8.41 2khvA2 ALA 81 HA -0.44 0.00 0.35 -0.75 4.34 3.50 2khvA2 ALA 81 HB3 0.21 0.03 0.03 -0.04 1.41 1.64 2khvA2 THR 82 H -0.05 0.51 -0.39 -0.55 8.28 7.80 2khvA2 THR 82 HA -0.10 0.07 0.38 -0.75 4.39 3.99 2khvA2 THR 82 HB -0.05 0.13 0.12 -0.04 4.32 4.48 2khvA2 THR 82 HG23 -0.05 -0.02 -0.18 -0.04 1.22 0.93 2khvA2 VAL 83 H -0.16 0.46 -0.11 -0.55 8.24 7.88 2khvA2 VAL 83 HA -0.14 0.04 0.45 -0.75 4.13 3.73 2khvA2 VAL 83 HB -0.20 0.08 0.13 -0.04 2.12 2.09 2khvA2 VAL 83 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.78 2khvA2 VAL 83 HG23 -0.04 0.06 0.04 -0.04 0.95 0.97 2khvA2 ARG 84 H -0.60 0.54 -0.16 -0.55 8.46 7.68 2khvA2 ARG 84 HA -0.54 0.03 0.45 -0.75 4.34 3.53 2khvA2 ARG 84 HB2 -1.63 0.00 0.12 -0.04 1.90 0.35 2khvA2 ARG 84 HB3 -1.72 -0.05 -0.00 -0.04 1.80 -0.02 2khvA2 ARG 84 HG2 -1.42 0.10 0.02 -0.04 1.67 0.33 2khvA2 ARG 84 HG3 -2.48 -0.08 -0.08 -0.04 1.67 -1.01 2khvA2 ARG 84 HD2 -0.45 0.03 0.01 -0.04 3.22 2.77 2khvA2 ARG 84 HD3 -0.34 -0.04 -0.03 -0.04 3.22 2.77 2khvA2 GLY 85 H -0.42 0.26 -0.45 -0.55 8.43 7.27 2khvA2 GLY 85 HA2 -0.16 0.13 0.32 -0.51 4.01 3.79 2khvA2 GLY 85 HA3 -0.18 0.11 0.73 -0.51 4.01 4.15 2khvA2 TYR 86 H -0.37 0.67 0.17 -0.55 8.29 8.20 2khvA2 TYR 86 HA -0.07 0.13 0.67 -0.75 4.56 4.54 2khvA2 TYR 86 HB2 -0.09 -0.02 -0.01 -0.04 3.06 2.90 2khvA2 TYR 86 HB3 -0.04 -0.08 0.07 -0.04 2.98 2.89 2khvA2 TYR 86 HD2 -0.14 0.02 -0.14 -0.04 7.15 6.84 2khvA2 TYR 86 HE2 -0.50 0.00 -0.08 -0.04 6.85 6.23 2khvA2 ARG 87 H -0.03 0.24 -0.15 -0.55 8.46 7.96 2khvA2 ARG 87 HA 0.02 0.07 0.40 -0.75 4.34 4.07 2khvA2 ARG 87 HB2 0.01 0.04 0.10 -0.04 1.90 2.02 2khvA2 ARG 87 HB3 0.05 0.13 -0.12 -0.04 1.80 1.82 2khvA2 ARG 87 HG2 0.03 -0.12 -0.47 -0.04 1.67 1.06 2khvA2 ARG 87 HG3 -0.02 -0.02 -0.34 -0.04 1.67 1.25 2khvA2 ARG 87 HD2 0.03 0.00 -0.11 -0.04 3.22 3.10 2khvA2 ARG 87 HD3 -0.00 0.07 -0.13 -0.04 3.22 3.11 2khvA2 GLU 88 H -0.01 0.21 0.17 -0.55 8.60 8.42 2khvA2 GLU 88 HA -0.03 0.24 0.79 -0.75 4.29 4.54 2khvA2 GLU 88 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.09 2khvA2 GLU 88 HB3 -0.02 0.08 -0.11 -0.04 1.99 1.90 2khvA2 GLU 88 HG2 -0.02 -0.01 -0.17 -0.04 2.34 2.11 2khvA2 GLU 88 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.25 2khvA2 GLY 89 H -0.03 0.16 0.14 -0.55 8.43 8.15 2khvA2 GLY 89 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 2khvA2 GLY 89 HA3 -0.03 0.13 0.88 -0.51 4.01 4.48 2khvA2 ASP 90 H -0.05 0.21 0.20 -0.55 8.40 8.22 2khvA2 ASP 90 HA -0.04 0.23 0.83 -0.75 4.63 4.89 2khvA2 ASP 90 HB2 -0.05 0.02 -0.10 -0.04 2.71 2.54 2khvA2 ASP 90 HB3 -0.08 -0.01 -0.04 -0.04 2.70 2.53 2khvA2 ASN 91 H -0.07 0.15 0.05 -0.55 8.53 8.11 2khvA2 ASN 91 HA -0.07 0.33 0.84 -0.75 4.76 5.11 2khvA2 ASN 91 HB2 -0.02 0.10 -0.04 -0.04 2.88 2.88 2khvA2 ASN 91 HB3 -0.04 -0.04 0.19 -0.04 2.79 2.86 2khvA2 ASN 91 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 2khvA2 ASN 91 HD22 0.03 0.11 0.12 -0.04 7.74 7.96 2khvA2 PRO 92 HA -0.47 0.02 0.17 -0.51 4.44 3.65 2khvA2 PRO 92 HB2 -0.39 -0.01 -0.02 -0.04 2.28 1.82 2khvA2 PRO 92 HB3 -0.25 -0.03 0.10 -0.04 2.02 1.80 2khvA2 PRO 92 HG2 -0.15 0.05 -0.18 -0.04 2.03 1.71 2khvA2 PRO 92 HG3 -0.11 0.10 0.02 -0.04 2.03 2.00 2khvA2 PRO 92 HD2 -0.09 0.14 0.21 -0.04 3.68 3.90 2khvA2 PRO 92 HD3 -0.11 0.35 0.07 -0.04 3.65 3.92 2khvA2 ALA 93 H -0.22 0.12 -1.03 -0.55 8.40 6.73 2khvA2 ALA 93 HA -0.31 0.14 0.49 -0.75 4.34 3.91 2khvA2 ALA 93 HB3 0.01 0.02 -0.08 -0.04 1.41 1.31 2khvA2 ARG 94 H -0.16 0.28 0.02 -0.55 8.46 8.04 2khvA2 ARG 94 HA 0.17 0.13 0.46 -0.75 4.34 4.35 2khvA2 ARG 94 HB2 0.08 0.09 -0.03 -0.04 1.90 2.00 2khvA2 ARG 94 HB3 0.05 -0.03 0.05 -0.04 1.80 1.84 2khvA2 ARG 94 HG2 -0.07 0.22 0.20 -0.04 1.67 1.98 2khvA2 ARG 94 HG3 -0.04 -0.14 0.02 -0.04 1.67 1.47 2khvA2 ARG 94 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.12 2khvA2 ARG 94 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 2khvA2 TRP 95 H -0.15 -0.00 -0.12 -0.55 7.97 7.15 2khvA2 TRP 95 HA 0.00 -0.06 0.26 -0.75 4.62 4.07 2khvA2 TRP 95 HB2 0.13 0.31 -0.36 -0.04 3.23 3.27 2khvA2 TRP 95 HB3 0.06 -0.17 -0.18 -0.04 3.23 2.90 2khvA2 TRP 95 HD1 -0.08 -0.08 -0.06 -0.04 7.22 6.96 2khvA2 TRP 95 HE1 -0.16 -0.03 -0.02 -0.04 10.20 9.95 2khvA2 TRP 95 HE3 0.22 0.17 -0.34 -0.04 7.59 7.60 2khvA2 TRP 95 HZ2 -0.14 0.00 0.03 -0.04 7.44 7.29 2khvA2 TRP 95 HZ3 0.22 -0.01 -0.03 -0.04 7.13 7.27 2khvA2 TRP 95 HH2 0.05 -0.12 -0.11 -0.04 7.19 6.96 2khvA2 ARG 96 H 0.22 0.10 0.05 -0.55 8.46 8.27 2khvA2 ARG 96 HA 0.07 0.20 0.71 -0.75 4.34 4.56 2khvA2 ARG 96 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 2khvA2 ARG 96 HB3 0.03 0.01 0.02 -0.04 1.80 1.81 2khvA2 ARG 96 HG2 -0.13 0.03 -0.07 -0.04 1.67 1.45 2khvA2 ARG 96 HG3 -0.06 0.02 0.04 -0.04 1.67 1.63 2khvA2 ARG 96 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2khvA2 ARG 96 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.07 2khvA2 GLY 97 H 0.19 -0.01 -0.16 -0.55 8.43 7.91 2khvA2 GLY 97 HA2 0.14 0.12 0.37 -0.51 4.01 4.13 2khvA2 GLY 97 HA3 0.04 0.05 0.16 -0.51 4.01 3.75 2khvA2 TYR 98 H 0.13 0.21 -0.05 -0.55 8.29 8.04 2khvA2 TYR 98 HA -0.66 0.05 0.26 -0.75 4.56 3.46 2khvA2 TYR 98 HB2 -0.20 0.09 0.07 -0.04 3.06 2.98 2khvA2 TYR 98 HB3 -0.24 -0.11 0.13 -0.04 2.98 2.72 2khvA2 TYR 98 HD2 -0.50 0.05 -0.27 -0.04 7.15 6.40 2khvA2 TYR 98 HE2 -0.45 0.02 -0.07 -0.04 6.85 6.31 2khvA2 LEU 99 H -0.01 0.01 0.00 -0.55 8.37 7.82 2khvA2 LEU 99 HA -0.12 0.25 0.91 -0.75 4.35 4.63 2khvA2 LEU 99 HB2 -0.20 -0.06 0.13 -0.04 1.64 1.47 2khvA2 LEU 99 HB3 -0.20 0.02 -0.01 -0.04 1.64 1.41 2khvA2 LEU 99 HG -0.33 -0.07 -0.14 -0.04 1.64 1.06 2khvA2 LEU 99 HD13 -0.72 0.00 -0.02 -0.04 0.93 0.15 2khvA2 LEU 99 HD23 -0.25 0.04 -0.04 -0.04 0.89 0.60 2khvA2 GLU 100 H -0.07 0.11 0.12 -0.55 8.60 8.21 2khvA2 GLU 100 HA -0.08 0.19 0.69 -0.75 4.29 4.34 2khvA2 GLU 100 HB2 -0.15 0.11 -0.28 -0.04 2.09 1.72 2khvA2 GLU 100 HB3 -0.18 -0.02 -0.05 -0.04 1.99 1.70 2khvA2 GLU 100 HG2 -0.62 -0.07 -0.17 -0.04 2.34 1.44 2khvA2 GLU 100 HG3 -0.27 0.02 0.02 -0.04 2.34 2.07 2khvA2 HIS 101 H -0.04 0.19 -0.01 -0.55 8.41 8.00 2khvA2 HIS 101 HA -0.00 0.24 0.92 -0.75 4.63 5.04 2khvA2 HIS 101 HB2 -0.00 -0.03 -0.13 -0.04 3.26 3.06 2khvA2 HIS 101 HB3 -0.01 -0.04 0.17 -0.04 3.20 3.29 2khvA2 HIS 101 HD2 0.07 0.03 0.08 -0.04 6.97 7.11 2khvA2 HIS 101 HE1 0.01 -0.11 -0.19 -0.04 7.75 7.42 2khvA2 HIS 102 H -0.08 0.17 -0.10 -0.55 8.41 7.85 2khvA2 HIS 102 HA 0.05 0.07 0.77 -0.75 4.63 4.78 2khvA2 HIS 102 HB2 0.01 0.01 0.16 -0.04 3.26 3.41 2khvA2 HIS 102 HB3 0.04 0.01 0.08 -0.04 3.20 3.29 2khvA2 HIS 102 HD2 0.04 0.04 -0.01 -0.04 6.97 6.99 2khvA2 HIS 102 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2khvA2 HIS 103 H 0.14 0.29 0.06 -0.55 8.41 8.35 2khvA2 HIS 103 HA 0.09 0.02 0.29 -0.75 4.63 4.28 2khvA2 HIS 103 HB2 0.06 -0.06 -0.38 -0.04 3.26 2.84 2khvA2 HIS 103 HB3 0.07 0.10 0.10 -0.04 3.20 3.43 2khvA2 HIS 103 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.96 2khvA2 HIS 103 HE1 0.06 0.00 0.04 -0.04 7.75 7.82 2khvA2 HIS 104 H 0.40 0.20 0.16 -0.55 8.41 8.63 2khvA2 HIS 104 HA -0.09 0.15 0.60 -0.75 4.63 4.54 2khvA2 HIS 104 HB2 0.05 0.09 -0.15 -0.04 3.26 3.22 2khvA2 HIS 104 HB3 0.11 -0.05 0.00 -0.04 3.20 3.21 2khvA2 HIS 104 HD2 0.09 -0.06 -0.22 -0.04 6.97 6.73 2khvA2 HIS 104 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2khvA2 HIS 105 H -0.75 0.29 0.18 -0.55 8.41 7.59 2khvA2 HIS 105 HA -0.03 0.13 0.62 -0.75 4.63 4.59 2khvA2 HIS 105 HB2 -0.02 -0.00 0.09 -0.04 3.26 3.30 2khvA2 HIS 105 HB3 -0.02 0.07 -0.14 -0.04 3.20 3.07 2khvA2 HIS 105 HD2 -0.05 0.08 -0.21 -0.04 6.97 6.75 2khvA2 HIS 105 HE1 -0.04 0.02 -0.05 -0.04 7.75 7.64 2khvA2 HIS 106 H 0.18 0.16 0.05 -0.55 8.41 8.26 2khvA2 HIS 106 HA -0.08 0.20 0.52 -0.75 4.63 4.53 2khvA2 HIS 106 HB2 0.04 0.02 0.05 -0.04 3.26 3.33 2khvA2 HIS 106 HB3 0.04 0.00 0.10 -0.04 3.20 3.30 2khvA2 HIS 106 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 2khvA2 HIS 106 HE1 0.04 0.01 0.01 -0.04 7.75 7.76