============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 18 0.840 166.755 2.194 -8.837 -99.200 -91.000 PHE 21 1.000 161.526 1.111 -4.208 -99.200 -91.000 PHE 37 1.000 160.255 3.903 -2.182 -99.200 -91.000 PHE 41 1.000 162.185 5.891 -6.738 -99.200 -91.000 PHE 49 1.000 177.351 2.104 0.047 -99.200 -91.000 TRP 56 1.040 171.399 -0.546 11.179 -99.200 -91.000 TRP6 56 1.020 169.168 -0.291 10.453 -99.200 -91.000 TYR 69 0.840 176.318 -6.772 8.223 -99.200 -91.000 TRP 73 1.040 169.012 5.073 5.186 -99.200 -91.000 TRP6 73 1.020 168.537 6.870 6.638 -99.200 -91.000 PHE 87 1.000 158.104 7.090 0.718 -99.200 -91.000 PHE 90 1.000 166.368 -1.594 0.075 -99.200 -91.000 HIS 94 0.900 180.313 -3.610 2.265 -99.200 -91.000 PHE 101 1.000 167.236 -10.247 1.013 -99.200 -91.000 HIS 102 0.900 169.972 -7.568 7.368 -99.200 -91.000 TRP 105 1.040 159.606 -2.681 3.296 -99.200 -91.000 TRP6 105 1.020 160.384 -2.053 1.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnvA2 MET 1 H 0.00 0.00 -0.01 -0.55 8.47 7.92 1nnvA2 MET 1 HA 0.00 -0.09 0.19 -0.75 4.52 3.87 1nnvA2 MET 1 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1nnvA2 MET 1 HB3 0.00 0.01 0.14 -0.04 2.03 2.14 1nnvA2 MET 1 HG2 0.00 -0.08 -0.16 -0.04 2.63 2.35 1nnvA2 MET 1 HG3 0.00 0.01 0.00 -0.04 2.56 2.53 1nnvA2 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1nnvA2 THR 2 H 0.01 0.15 -0.01 -0.55 8.28 7.88 1nnvA2 THR 2 HA 0.00 0.24 0.77 -0.75 4.39 4.65 1nnvA2 THR 2 HB 0.01 -0.04 0.05 -0.04 4.32 4.29 1nnvA2 THR 2 HG23 0.01 -0.00 0.15 -0.04 1.22 1.33 1nnvA2 THR 3 H 0.00 0.17 -0.14 -0.55 8.28 7.76 1nnvA2 THR 3 HA 0.00 0.19 0.69 -0.75 4.39 4.51 1nnvA2 THR 3 HB 0.00 -0.02 0.07 -0.04 4.32 4.34 1nnvA2 THR 3 HG23 0.00 0.00 0.05 -0.04 1.22 1.23 1nnvA2 GLU 4 H 0.00 0.39 -0.26 -0.55 8.60 8.18 1nnvA2 GLU 4 HA 0.00 0.07 0.58 -0.75 4.29 4.19 1nnvA2 GLU 4 HB2 0.00 0.06 -0.06 -0.04 2.09 2.05 1nnvA2 GLU 4 HB3 0.00 -0.00 -0.00 -0.04 1.99 1.94 1nnvA2 GLU 4 HG2 0.01 0.06 0.06 -0.04 2.34 2.42 1nnvA2 GLU 4 HG3 0.01 -0.06 0.18 -0.04 2.34 2.43 1nnvA2 ILE 5 H -0.00 0.16 0.19 -0.55 8.25 8.06 1nnvA2 ILE 5 HA 0.00 0.07 0.73 -0.75 4.18 4.23 1nnvA2 ILE 5 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 1nnvA2 ILE 5 HG12 -0.01 0.07 0.07 -0.04 1.49 1.58 1nnvA2 ILE 5 HG13 -0.02 0.00 0.01 -0.04 1.21 1.16 1nnvA2 ILE 5 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 1nnvA2 ILE 5 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1nnvA2 LYS 6 H 0.02 0.20 0.09 -0.55 8.42 8.18 1nnvA2 LYS 6 HA 0.02 0.11 0.90 -0.75 4.32 4.59 1nnvA2 LYS 6 HB2 0.02 -0.07 -0.09 -0.04 1.87 1.69 1nnvA2 LYS 6 HB3 0.04 0.18 -0.05 -0.04 1.79 1.92 1nnvA2 LYS 6 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 1nnvA2 LYS 6 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 1nnvA2 LYS 6 HD2 0.03 0.10 -0.02 -0.04 1.69 1.76 1nnvA2 LYS 6 HD3 0.02 -0.05 0.05 -0.04 1.68 1.67 1nnvA2 LYS 6 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 1nnvA2 LYS 6 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1nnvA2 LYS 7 H 0.03 0.07 0.11 -0.55 8.42 8.08 1nnvA2 LYS 7 HA 0.18 0.15 0.65 -0.75 4.32 4.55 1nnvA2 LYS 7 HB2 0.02 -0.02 0.08 -0.04 1.87 1.90 1nnvA2 LYS 7 HB3 0.06 0.04 0.07 -0.04 1.79 1.91 1nnvA2 LYS 7 HG2 -0.13 0.04 -0.07 -0.04 1.46 1.26 1nnvA2 LYS 7 HG3 -0.05 -0.00 0.00 -0.04 1.46 1.37 1nnvA2 LYS 7 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 1nnvA2 LYS 7 HD3 -0.37 0.02 0.04 -0.04 1.68 1.32 1nnvA2 LYS 7 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 1nnvA2 LYS 7 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 1nnvA2 LEU 8 H 0.37 0.16 0.16 -0.55 8.37 8.51 1nnvA2 LEU 8 HA 0.05 0.20 0.91 -0.75 4.35 4.75 1nnvA2 LEU 8 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.58 1nnvA2 LEU 8 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.48 1nnvA2 LEU 8 HG 0.02 0.19 -0.10 -0.04 1.64 1.71 1nnvA2 LEU 8 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 1nnvA2 LEU 8 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.81 1nnvA2 ASP 9 H -0.04 0.15 0.14 -0.55 8.40 8.11 1nnvA2 ASP 9 HA -0.10 0.23 0.62 -0.75 4.63 4.63 1nnvA2 ASP 9 HB2 -0.05 0.04 0.17 -0.04 2.71 2.83 1nnvA2 ASP 9 HB3 -0.08 -0.18 0.03 -0.04 2.70 2.43 1nnvA2 PRO 10 HA -0.91 0.13 0.40 -0.51 4.44 3.54 1nnvA2 PRO 10 HB2 -0.14 -0.02 0.15 -0.04 2.28 2.23 1nnvA2 PRO 10 HB3 -0.21 0.10 0.14 -0.04 2.02 2.01 1nnvA2 PRO 10 HG2 -0.10 0.07 0.14 -0.04 2.03 2.11 1nnvA2 PRO 10 HG3 -0.19 0.11 0.15 -0.04 2.03 2.07 1nnvA2 PRO 10 HD2 -0.11 0.07 0.25 -0.04 3.68 3.85 1nnvA2 PRO 10 HD3 -0.14 0.24 0.29 -0.04 3.65 4.00 1nnvA2 ASP 11 H -0.12 0.16 -0.05 -0.55 8.40 7.85 1nnvA2 ASP 11 HA -0.06 0.13 0.41 -0.75 4.63 4.36 1nnvA2 ASP 11 HB2 -0.06 -0.03 0.10 -0.04 2.71 2.67 1nnvA2 ASP 11 HB3 -0.05 0.06 -0.09 -0.04 2.70 2.59 1nnvA2 THR 12 H -0.10 -0.03 -0.51 -0.55 8.28 7.09 1nnvA2 THR 12 HA -0.03 0.12 0.42 -0.75 4.39 4.14 1nnvA2 THR 12 HB -0.06 0.02 0.18 -0.04 4.32 4.42 1nnvA2 THR 12 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.14 1nnvA2 ALA 13 H -0.12 0.73 -0.02 -0.55 8.40 8.44 1nnvA2 ALA 13 HA 0.03 0.07 0.41 -0.75 4.34 4.10 1nnvA2 ALA 13 HB3 0.12 0.04 -0.01 -0.04 1.41 1.52 1nnvA2 ILE 14 H -0.02 0.58 -0.04 -0.55 8.25 8.22 1nnvA2 ILE 14 HA 0.15 -0.02 0.25 -0.75 4.18 3.81 1nnvA2 ILE 14 HB 0.01 0.04 0.10 -0.04 1.89 1.99 1nnvA2 ILE 14 HG12 0.21 -0.02 -0.09 -0.04 1.49 1.56 1nnvA2 ILE 14 HG13 0.12 0.05 0.12 -0.04 1.21 1.46 1nnvA2 ILE 14 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.85 1nnvA2 ILE 14 HD13 0.05 -0.06 -0.06 -0.04 0.88 0.76 1nnvA2 ASP 15 H 0.01 0.25 -0.83 -0.55 8.40 7.27 1nnvA2 ASP 15 HA 0.02 0.02 0.45 -0.75 4.63 4.36 1nnvA2 ASP 15 HB2 -0.02 0.27 0.17 -0.04 2.71 3.09 1nnvA2 ASP 15 HB3 0.00 0.09 0.05 -0.04 2.70 2.80 1nnvA2 ILE 16 H 0.03 0.40 -0.12 -0.55 8.25 8.01 1nnvA2 ILE 16 HA 0.02 0.03 0.40 -0.75 4.18 3.88 1nnvA2 ILE 16 HB 0.03 -0.01 0.18 -0.04 1.89 2.06 1nnvA2 ILE 16 HG12 0.02 0.21 0.22 -0.04 1.49 1.89 1nnvA2 ILE 16 HG13 0.02 -0.04 -0.00 -0.04 1.21 1.15 1nnvA2 ILE 16 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 1nnvA2 ILE 16 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 1nnvA2 ALA 17 H 0.00 0.44 -0.06 -0.55 8.40 8.24 1nnvA2 ALA 17 HA -0.28 0.02 0.26 -0.75 4.34 3.58 1nnvA2 ALA 17 HB3 -0.38 0.02 -0.07 -0.04 1.41 0.94 1nnvA2 TYR 18 H 0.09 0.40 -0.49 -0.55 8.29 7.73 1nnvA2 TYR 18 HA 0.07 -0.01 0.34 -0.75 4.56 4.20 1nnvA2 TYR 18 HB2 0.04 0.25 0.16 -0.04 3.06 3.48 1nnvA2 TYR 18 HB3 0.03 0.09 0.14 -0.04 2.98 3.20 1nnvA2 TYR 18 HD2 0.12 0.00 -0.10 -0.04 7.15 7.13 1nnvA2 TYR 18 HE2 0.18 0.00 -0.07 -0.04 6.85 6.93 1nnvA2 ASP 19 H 0.15 0.57 -0.06 -0.55 8.40 8.52 1nnvA2 ASP 19 HA 0.06 0.01 0.40 -0.75 4.63 4.35 1nnvA2 ASP 19 HB2 0.03 -0.05 0.07 -0.04 2.71 2.71 1nnvA2 ASP 19 HB3 0.08 0.02 0.14 -0.04 2.70 2.90 1nnvA2 ILE 20 H -0.02 0.42 -0.48 -0.55 8.25 7.62 1nnvA2 ILE 20 HA 0.00 0.04 0.46 -0.75 4.18 3.93 1nnvA2 ILE 20 HB -0.03 0.11 0.06 -0.04 1.89 1.99 1nnvA2 ILE 20 HG12 -0.13 -0.04 -0.06 -0.04 1.49 1.22 1nnvA2 ILE 20 HG13 -0.04 0.24 -0.06 -0.04 1.21 1.31 1nnvA2 ILE 20 HG23 0.16 -0.03 -0.08 -0.04 0.93 0.94 1nnvA2 ILE 20 HD13 -0.04 -0.05 -0.24 -0.04 0.88 0.51 1nnvA2 PHE 21 H 0.05 0.51 -0.26 -0.55 8.34 8.09 1nnvA2 PHE 21 HA 0.38 -0.02 0.52 -0.75 4.62 4.75 1nnvA2 PHE 21 HB2 0.04 -0.05 0.02 -0.04 3.15 3.12 1nnvA2 PHE 21 HB3 -0.25 0.23 0.22 -0.04 3.06 3.22 1nnvA2 PHE 21 HD2 -0.08 -0.03 -0.01 -0.04 7.28 7.13 1nnvA2 PHE 21 HE2 -1.20 -0.01 -0.07 -0.04 7.38 6.06 1nnvA2 PHE 21 HZ -2.48 0.04 -0.11 -0.04 7.32 4.73 1nnvA2 LEU 22 H -0.25 0.47 0.02 -0.55 8.37 8.06 1nnvA2 LEU 22 HA -0.75 0.05 0.35 -0.75 4.35 3.25 1nnvA2 LEU 22 HB2 -0.19 0.05 0.07 -0.04 1.64 1.53 1nnvA2 LEU 22 HB3 -0.23 -0.00 0.02 -0.04 1.64 1.39 1nnvA2 LEU 22 HG -0.31 -0.01 0.01 -0.04 1.64 1.29 1nnvA2 LEU 22 HD13 -0.80 0.04 -0.05 -0.04 0.93 0.08 1nnvA2 LEU 22 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1nnvA2 GLU 23 H -0.09 0.08 -0.68 -0.55 8.60 7.37 1nnvA2 GLU 23 HA -0.09 0.14 0.74 -0.75 4.29 4.33 1nnvA2 GLU 23 HB2 -0.04 -0.06 0.03 -0.04 2.09 1.97 1nnvA2 GLU 23 HB3 -0.03 0.25 0.17 -0.04 1.99 2.33 1nnvA2 GLU 23 HG2 -0.01 -0.02 -0.18 -0.04 2.34 2.09 1nnvA2 GLU 23 HG3 -0.02 0.00 -0.22 -0.04 2.34 2.06 1nnvA2 MET 24 H 0.06 0.42 -0.02 -0.55 8.47 8.38 1nnvA2 MET 24 HA 0.05 0.07 0.55 -0.75 4.52 4.43 1nnvA2 MET 24 HB2 0.20 0.20 0.21 -0.04 2.15 2.73 1nnvA2 MET 24 HB3 0.45 -0.10 -0.01 -0.04 2.03 2.33 1nnvA2 MET 24 HG2 0.19 -0.03 0.02 -0.04 2.63 2.77 1nnvA2 MET 24 HG3 0.13 -0.02 -0.00 -0.04 2.56 2.63 1nnvA2 MET 24 HE3 0.49 -0.02 -0.07 -0.04 2.10 2.46 1nnvA2 ALA 25 H 0.09 0.37 0.04 -0.55 8.40 8.36 1nnvA2 ALA 25 HA -0.64 -0.23 0.36 -0.75 4.34 3.08 1nnvA2 ALA 25 HB3 -0.18 -0.03 0.06 -0.04 1.41 1.23 1nnvA2 GLY 26 H -0.50 -0.14 0.20 -0.55 8.43 7.44 1nnvA2 GLY 26 HA2 -0.23 -0.03 0.29 -0.51 4.01 3.53 1nnvA2 GLY 26 HA3 -0.21 0.27 0.77 -0.51 4.01 4.34 1nnvA2 GLU 27 H -0.37 -0.34 0.20 -0.55 8.60 7.54 1nnvA2 GLU 27 HA -0.14 0.09 0.43 -0.75 4.29 3.92 1nnvA2 GLU 27 HB2 -0.08 -0.05 0.07 -0.04 2.09 1.98 1nnvA2 GLU 27 HB3 -0.11 0.28 -0.13 -0.04 1.99 1.99 1nnvA2 GLU 27 HG2 -0.20 -0.13 -0.10 -0.04 2.34 1.87 1nnvA2 GLU 27 HG3 -0.08 -0.07 -0.19 -0.04 2.34 1.96 1nnvA2 ASN 28 H -0.51 -0.17 0.22 -0.55 8.53 7.52 1nnvA2 ASN 28 HA -0.15 0.27 0.95 -0.75 4.76 5.08 1nnvA2 ASN 28 HB2 -0.09 0.05 -0.03 -0.04 2.88 2.77 1nnvA2 ASN 28 HB3 -0.77 -0.04 0.01 -0.04 2.79 1.95 1nnvA2 ASN 28 HD21 0.68 0.00 -0.01 -0.04 7.03 7.66 1nnvA2 ASN 28 HD22 0.27 0.02 0.04 -0.04 7.74 8.03 1nnvA2 LEU 29 H -0.99 -0.20 0.18 -0.55 8.37 6.81 1nnvA2 LEU 29 HA -0.11 0.11 0.52 -0.75 4.35 4.11 1nnvA2 LEU 29 HB2 -0.90 0.03 0.13 -0.04 1.64 0.86 1nnvA2 LEU 29 HB3 -0.47 -0.10 0.12 -0.04 1.64 1.15 1nnvA2 LEU 29 HG 0.07 -0.03 0.06 -0.04 1.64 1.70 1nnvA2 LEU 29 HD13 0.56 0.03 0.03 -0.04 0.93 1.51 1nnvA2 LEU 29 HD23 -0.08 0.11 -0.37 -0.04 0.89 0.51 1nnvA2 ASP 30 H 0.02 0.26 0.20 -0.55 8.40 8.33 1nnvA2 ASP 30 HA -0.04 0.18 0.36 -0.75 4.63 4.37 1nnvA2 ASP 30 HB2 0.03 0.18 0.14 -0.04 2.71 3.03 1nnvA2 ASP 30 HB3 0.00 -0.24 -0.02 -0.04 2.70 2.40 1nnvA2 PRO 31 HA -0.07 0.14 0.35 -0.51 4.44 4.35 1nnvA2 PRO 31 HB2 -0.03 -0.06 0.10 -0.04 2.28 2.26 1nnvA2 PRO 31 HB3 -0.04 0.08 0.08 -0.04 2.02 2.10 1nnvA2 PRO 31 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1nnvA2 PRO 31 HG3 -0.05 0.12 0.09 -0.04 2.03 2.15 1nnvA2 PRO 31 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 1nnvA2 PRO 31 HD3 -0.05 0.25 0.18 -0.04 3.65 3.99 1nnvA2 ALA 32 H -0.02 0.15 -0.13 -0.55 8.40 7.86 1nnvA2 ALA 32 HA -0.01 0.09 0.37 -0.75 4.34 4.04 1nnvA2 ALA 32 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1nnvA2 ASP 33 H -0.03 0.09 -0.28 -0.55 8.40 7.62 1nnvA2 ASP 33 HA -0.31 0.00 0.33 -0.75 4.63 3.90 1nnvA2 ASP 33 HB2 -0.06 0.17 0.03 -0.04 2.71 2.80 1nnvA2 ASP 33 HB3 -0.35 0.01 0.05 -0.04 2.70 2.37 1nnvA2 ILE 34 H -0.10 0.38 -0.57 -0.55 8.25 7.40 1nnvA2 ILE 34 HA -0.07 0.01 0.32 -0.75 4.18 3.68 1nnvA2 ILE 34 HB -0.08 0.24 0.16 -0.04 1.89 2.17 1nnvA2 ILE 34 HG12 -0.15 -0.11 -0.07 -0.04 1.49 1.12 1nnvA2 ILE 34 HG13 -0.12 0.24 -0.22 -0.04 1.21 1.07 1nnvA2 ILE 34 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.63 1nnvA2 ILE 34 HD13 -0.13 -0.04 -0.11 -0.04 0.88 0.56 1nnvA2 LEU 35 H -0.05 0.45 -0.05 -0.55 8.37 8.17 1nnvA2 LEU 35 HA -0.01 0.01 0.37 -0.75 4.35 3.96 1nnvA2 LEU 35 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 1nnvA2 LEU 35 HB3 -0.00 0.21 0.25 -0.04 1.64 2.05 1nnvA2 LEU 35 HG 0.04 -0.02 -0.33 -0.04 1.64 1.29 1nnvA2 LEU 35 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 1nnvA2 LEU 35 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.86 1nnvA2 LEU 36 H -0.02 0.39 -0.13 -0.55 8.37 8.06 1nnvA2 LEU 36 HA 0.13 0.00 0.42 -0.75 4.35 4.14 1nnvA2 LEU 36 HB2 0.11 0.04 0.12 -0.04 1.64 1.86 1nnvA2 LEU 36 HB3 0.48 0.06 -0.04 -0.04 1.64 2.10 1nnvA2 LEU 36 HG 0.17 0.00 0.02 -0.04 1.64 1.79 1nnvA2 LEU 36 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 1nnvA2 LEU 36 HD23 0.26 -0.00 -0.03 -0.04 0.89 1.08 1nnvA2 PHE 37 H -0.36 0.52 0.00 -0.55 8.34 7.95 1nnvA2 PHE 37 HA 0.17 0.01 0.20 -0.75 4.62 4.25 1nnvA2 PHE 37 HB2 -0.61 0.29 0.14 -0.04 3.15 2.93 1nnvA2 PHE 37 HB3 -0.09 0.02 -0.09 -0.04 3.06 2.86 1nnvA2 PHE 37 HD2 -0.05 0.02 -0.00 -0.04 7.28 7.21 1nnvA2 PHE 37 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1nnvA2 PHE 37 HZ -0.69 -0.04 -0.03 -0.04 7.32 6.52 1nnvA2 ASN 38 H 0.08 0.35 -0.86 -0.55 8.53 7.55 1nnvA2 ASN 38 HA 0.00 0.07 0.59 -0.75 4.76 4.67 1nnvA2 ASN 38 HB2 0.01 0.17 0.21 -0.04 2.88 3.23 1nnvA2 ASN 38 HB3 0.01 -0.08 0.03 -0.04 2.79 2.71 1nnvA2 ASN 38 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.87 1nnvA2 ASN 38 HD22 -0.11 -0.01 -0.05 -0.04 7.74 7.53 1nnvA2 LEU 39 H 0.08 0.48 0.23 -0.55 8.37 8.62 1nnvA2 LEU 39 HA 0.10 0.03 0.53 -0.75 4.35 4.25 1nnvA2 LEU 39 HB2 0.06 -0.05 0.13 -0.04 1.64 1.75 1nnvA2 LEU 39 HB3 0.06 0.04 0.20 -0.04 1.64 1.89 1nnvA2 LEU 39 HG 0.10 0.05 -0.02 -0.04 1.64 1.72 1nnvA2 LEU 39 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 1nnvA2 LEU 39 HD23 0.05 0.01 -0.06 -0.04 0.89 0.86 1nnvA2 GLN 40 H 0.18 0.74 -0.00 -0.55 8.47 8.84 1nnvA2 GLN 40 HA 0.16 0.01 0.62 -0.75 4.36 4.40 1nnvA2 GLN 40 HB2 0.19 -0.09 0.18 -0.04 2.15 2.39 1nnvA2 GLN 40 HB3 0.29 0.01 -0.01 -0.04 2.02 2.27 1nnvA2 GLN 40 HG2 0.14 -0.06 0.02 -0.04 2.40 2.46 1nnvA2 GLN 40 HG3 0.13 0.01 0.08 -0.04 2.39 2.57 1nnvA2 GLN 40 HE21 0.10 -0.04 -0.03 -0.04 6.97 6.96 1nnvA2 GLN 40 HE22 0.07 0.00 -0.06 -0.04 7.69 7.66 1nnvA2 PHE 41 H 0.32 0.20 -0.83 -0.55 8.34 7.48 1nnvA2 PHE 41 HA 0.23 0.35 0.60 -0.75 4.62 5.05 1nnvA2 PHE 41 HB2 0.26 0.45 0.04 -0.04 3.15 3.86 1nnvA2 PHE 41 HB3 0.17 -0.08 0.03 -0.04 3.06 3.14 1nnvA2 PHE 41 HD2 0.31 0.05 0.01 -0.04 7.28 7.61 1nnvA2 PHE 41 HE2 0.31 -0.04 -0.01 -0.04 7.38 7.61 1nnvA2 PHE 41 HZ 0.25 -0.07 -0.07 -0.04 7.32 7.40 1nnvA2 GLU 42 H 0.23 0.20 0.01 -0.55 8.60 8.50 1nnvA2 GLU 42 HA 0.06 0.08 0.35 -0.75 4.29 4.02 1nnvA2 GLU 42 HB2 0.11 0.03 0.13 -0.04 2.09 2.32 1nnvA2 GLU 42 HB3 0.09 0.01 0.11 -0.04 1.99 2.16 1nnvA2 GLU 42 HG2 0.05 0.00 -0.19 -0.04 2.34 2.16 1nnvA2 GLU 42 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 1nnvA2 GLU 43 H 0.10 0.08 -0.31 -0.55 8.60 7.92 1nnvA2 GLU 43 HA 0.03 0.12 0.59 -0.75 4.29 4.29 1nnvA2 GLU 43 HB2 0.07 0.01 0.06 -0.04 2.09 2.19 1nnvA2 GLU 43 HB3 0.06 0.03 -0.11 -0.04 1.99 1.93 1nnvA2 GLU 43 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.32 1nnvA2 GLU 43 HG3 0.04 -0.02 -0.00 -0.04 2.34 2.31 1nnvA2 ARG 44 H 0.10 0.02 -0.62 -0.55 8.46 7.41 1nnvA2 ARG 44 HA 0.03 0.14 0.81 -0.75 4.34 4.56 1nnvA2 ARG 44 HB2 0.12 0.18 0.26 -0.04 1.90 2.41 1nnvA2 ARG 44 HB3 0.05 0.02 0.13 -0.04 1.80 1.96 1nnvA2 ARG 44 HG2 0.06 -0.18 -0.59 -0.04 1.67 0.92 1nnvA2 ARG 44 HG3 0.06 -0.06 -0.03 -0.04 1.67 1.60 1nnvA2 ARG 44 HD2 0.03 -0.08 -0.00 -0.04 3.22 3.13 1nnvA2 ARG 44 HD3 0.03 0.15 0.02 -0.04 3.22 3.38 1nnvA2 GLY 45 H -0.07 0.18 -0.15 -0.55 8.43 7.85 1nnvA2 GLY 45 HA2 -0.14 0.20 1.06 -0.51 4.01 4.61 1nnvA2 GLY 45 HA3 -0.76 0.10 0.36 -0.51 4.01 3.20 1nnvA2 GLY 46 H 0.08 0.48 0.25 -0.55 8.43 8.70 1nnvA2 GLY 46 HA2 0.04 0.18 0.82 -0.51 4.01 4.54 1nnvA2 GLY 46 HA3 0.05 -0.04 0.24 -0.51 4.01 3.75 1nnvA2 VAL 47 H 0.11 0.22 0.12 -0.55 8.24 8.15 1nnvA2 VAL 47 HA 0.21 0.35 1.18 -0.75 4.13 5.12 1nnvA2 VAL 47 HB 0.21 -0.03 0.15 -0.04 2.12 2.40 1nnvA2 VAL 47 HG13 0.19 0.02 -0.16 -0.04 0.97 0.99 1nnvA2 VAL 47 HG23 0.36 0.03 -0.20 -0.04 0.95 1.10 1nnvA2 GLU 48 H 0.19 0.25 0.22 -0.55 8.60 8.72 1nnvA2 GLU 48 HA 0.11 0.15 0.81 -0.75 4.29 4.62 1nnvA2 GLU 48 HB2 0.03 0.05 -0.01 -0.04 2.09 2.12 1nnvA2 GLU 48 HB3 0.07 0.02 0.03 -0.04 1.99 2.07 1nnvA2 GLU 48 HG2 0.15 -0.03 0.01 -0.04 2.34 2.43 1nnvA2 GLU 48 HG3 0.14 -0.08 0.11 -0.04 2.34 2.47 1nnvA2 PHE 49 H 0.18 0.16 0.18 -0.55 8.34 8.31 1nnvA2 PHE 49 HA 0.05 0.21 1.04 -0.75 4.62 5.17 1nnvA2 PHE 49 HB2 0.04 -0.00 0.10 -0.04 3.15 3.24 1nnvA2 PHE 49 HB3 0.02 -0.05 0.26 -0.04 3.06 3.24 1nnvA2 PHE 49 HD2 0.04 -0.05 -0.07 -0.04 7.28 7.16 1nnvA2 PHE 49 HE2 0.06 -0.05 -0.09 -0.04 7.38 7.26 1nnvA2 PHE 49 HZ 0.18 -0.05 -0.04 -0.04 7.32 7.38 1nnvA2 VAL 50 H -0.33 0.49 0.26 -0.55 8.24 8.12 1nnvA2 VAL 50 HA -0.18 0.16 0.87 -0.75 4.13 4.23 1nnvA2 VAL 50 HB -0.33 0.01 0.14 -0.04 2.12 1.91 1nnvA2 VAL 50 HG13 -0.41 -0.01 -0.10 -0.04 0.97 0.41 1nnvA2 VAL 50 HG23 -0.54 0.01 -0.19 -0.04 0.95 0.19 1nnvA2 GLU 51 H -0.16 0.12 0.19 -0.55 8.60 8.21 1nnvA2 GLU 51 HA -0.09 0.18 1.03 -0.75 4.29 4.65 1nnvA2 GLU 51 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 1nnvA2 GLU 51 HB3 0.01 -0.07 0.22 -0.04 1.99 2.10 1nnvA2 GLU 51 HG2 0.03 0.08 -0.07 -0.04 2.34 2.33 1nnvA2 GLU 51 HG3 0.01 0.02 0.00 -0.04 2.34 2.32 1nnvA2 THR 52 H 0.07 0.07 0.25 -0.55 8.28 8.12 1nnvA2 THR 52 HA 0.26 0.09 0.41 -0.75 4.39 4.40 1nnvA2 THR 52 HB 0.14 -0.18 0.14 -0.04 4.32 4.39 1nnvA2 THR 52 HG23 0.26 0.05 -0.02 -0.04 1.22 1.47 1nnvA2 ALA 53 H 0.40 0.15 0.20 -0.55 8.40 8.60 1nnvA2 ALA 53 HA 0.01 0.26 0.90 -0.75 4.34 4.76 1nnvA2 ALA 53 HB3 -0.20 0.02 -0.01 -0.04 1.41 1.18 1nnvA2 ASP 54 H -0.02 0.24 0.09 -0.55 8.40 8.16 1nnvA2 ASP 54 HA 0.06 0.20 0.80 -0.75 4.63 4.94 1nnvA2 ASP 54 HB2 0.02 0.04 0.22 -0.04 2.71 2.95 1nnvA2 ASP 54 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1nnvA2 ASP 55 H -0.02 0.09 -0.60 -0.55 8.40 7.33 1nnvA2 ASP 55 HA 0.00 0.17 0.48 -0.75 4.63 4.53 1nnvA2 ASP 55 HB2 -0.10 -0.07 -0.21 -0.04 2.71 2.29 1nnvA2 ASP 55 HB3 -0.11 0.02 0.12 -0.04 2.70 2.69 1nnvA2 TRP 56 H 0.18 0.21 0.01 -0.55 7.97 7.82 1nnvA2 TRP 56 HA -0.02 0.14 0.56 -0.75 4.62 4.55 1nnvA2 TRP 56 HB2 -0.05 0.09 0.14 -0.04 3.23 3.37 1nnvA2 TRP 56 HB3 -0.08 0.10 -0.03 -0.04 3.23 3.18 1nnvA2 TRP 56 HD1 -0.04 -0.08 0.11 -0.04 7.22 7.17 1nnvA2 TRP 56 HE1 -0.01 0.06 -0.05 -0.04 10.20 10.15 1nnvA2 TRP 56 HE3 -0.05 -0.26 0.21 -0.04 7.59 7.46 1nnvA2 TRP 56 HZ2 0.15 0.05 -0.12 -0.04 7.44 7.47 1nnvA2 TRP 56 HZ3 -0.06 -0.03 0.00 -0.04 7.13 7.00 1nnvA2 TRP 56 HH2 -0.04 0.04 -0.09 -0.04 7.19 7.05 1nnvA2 GLU 57 H 0.14 0.07 -0.26 -0.55 8.60 8.01 1nnvA2 GLU 57 HA 0.11 -0.08 0.36 -0.75 4.29 3.93 1nnvA2 GLU 57 HB2 0.05 0.07 0.08 -0.04 2.09 2.25 1nnvA2 GLU 57 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 1nnvA2 GLU 57 HG2 0.05 -0.02 -0.24 -0.04 2.34 2.10 1nnvA2 GLU 57 HG3 0.10 -0.09 -0.07 -0.04 2.34 2.24 1nnvA2 GLU 58 H 0.17 0.52 0.03 -0.55 8.60 8.78 1nnvA2 GLU 58 HA 0.05 0.14 0.50 -0.75 4.29 4.23 1nnvA2 GLU 58 HB2 0.02 0.00 -0.37 -0.04 2.09 1.70 1nnvA2 GLU 58 HB3 0.01 0.02 -0.13 -0.04 1.99 1.85 1nnvA2 GLU 58 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1nnvA2 GLU 58 HG3 0.02 0.11 0.17 -0.04 2.34 2.60 1nnvA2 GLU 59 H 0.18 0.13 0.14 -0.55 8.60 8.50 1nnvA2 GLU 59 HA 0.08 0.22 0.67 -0.75 4.29 4.51 1nnvA2 GLU 59 HB2 0.41 0.03 0.02 -0.04 2.09 2.50 1nnvA2 GLU 59 HB3 0.08 0.06 0.05 -0.04 1.99 2.14 1nnvA2 GLU 59 HG2 0.30 -0.05 0.22 -0.04 2.34 2.77 1nnvA2 GLU 59 HG3 -0.30 0.02 0.04 -0.04 2.34 2.06 1nnvA2 ILE 60 H 0.43 0.10 0.15 -0.55 8.25 8.38 1nnvA2 ILE 60 HA 0.03 0.16 0.46 -0.75 4.18 4.07 1nnvA2 ILE 60 HB -0.11 0.06 -0.07 -0.04 1.89 1.73 1nnvA2 ILE 60 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 1nnvA2 ILE 60 HG13 0.01 -0.04 -0.23 -0.04 1.21 0.91 1nnvA2 ILE 60 HG23 -0.43 -0.02 -0.10 -0.04 0.93 0.34 1nnvA2 ILE 60 HD13 -0.55 0.04 -0.21 -0.04 0.88 0.12 1nnvA2 GLY 61 H 0.12 -0.09 -0.26 -0.55 8.43 7.66 1nnvA2 GLY 61 HA2 0.05 -0.08 0.12 -0.51 4.01 3.59 1nnvA2 GLY 61 HA3 0.03 0.18 0.31 -0.51 4.01 4.02 1nnvA2 VAL 62 H 0.05 0.01 -0.09 -0.55 8.24 7.65 1nnvA2 VAL 62 HA 0.01 -0.00 0.28 -0.75 4.13 3.66 1nnvA2 VAL 62 HB -0.01 0.38 0.29 -0.04 2.12 2.74 1nnvA2 VAL 62 HG13 -0.02 -0.05 -0.48 -0.04 0.97 0.37 1nnvA2 VAL 62 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 1nnvA2 LEU 63 H 0.01 0.15 0.06 -0.55 8.37 8.05 1nnvA2 LEU 63 HA 0.04 -0.03 0.37 -0.75 4.35 3.97 1nnvA2 LEU 63 HB2 0.04 0.01 0.01 -0.04 1.64 1.66 1nnvA2 LEU 63 HB3 0.03 0.02 0.09 -0.04 1.64 1.74 1nnvA2 LEU 63 HG 0.03 0.04 -0.01 -0.04 1.64 1.66 1nnvA2 LEU 63 HD13 0.02 0.00 0.05 -0.04 0.93 0.96 1nnvA2 LEU 63 HD23 0.06 0.00 -0.26 -0.04 0.89 0.66 1nnvA2 ILE 64 H 0.04 0.11 0.07 -0.55 8.25 7.92 1nnvA2 ILE 64 HA -0.14 0.20 0.80 -0.75 4.18 4.29 1nnvA2 ILE 64 HB -0.00 -0.08 0.13 -0.04 1.89 1.90 1nnvA2 ILE 64 HG12 -0.13 0.18 -0.40 -0.04 1.49 1.10 1nnvA2 ILE 64 HG13 -0.55 -0.09 -0.14 -0.04 1.21 0.38 1nnvA2 ILE 64 HG23 -0.63 0.01 -0.23 -0.04 0.93 0.03 1nnvA2 ILE 64 HD13 -0.54 0.04 -0.29 -0.04 0.88 0.04 1nnvA2 ASP 65 H 0.33 0.18 -0.04 -0.55 8.40 8.32 1nnvA2 ASP 65 HA 0.13 0.08 0.41 -0.75 4.63 4.49 1nnvA2 ASP 65 HB2 0.21 -0.02 0.13 -0.04 2.71 2.99 1nnvA2 ASP 65 HB3 0.07 0.08 0.02 -0.04 2.70 2.84 1nnvA2 PRO 66 HA 0.17 -0.04 0.38 -0.51 4.44 4.44 1nnvA2 PRO 66 HB2 0.06 0.05 -0.06 -0.04 2.28 2.28 1nnvA2 PRO 66 HB3 0.09 0.02 -0.05 -0.04 2.02 2.04 1nnvA2 PRO 66 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 1nnvA2 PRO 66 HG3 0.06 0.03 0.03 -0.04 2.03 2.10 1nnvA2 PRO 66 HD2 0.08 0.02 0.25 -0.04 3.68 3.99 1nnvA2 PRO 66 HD3 0.11 0.33 0.32 -0.04 3.65 4.37 1nnvA2 GLU 67 H 0.07 0.09 0.20 -0.55 8.60 8.42 1nnvA2 GLU 67 HA -0.02 0.02 0.41 -0.75 4.29 3.94 1nnvA2 GLU 67 HB2 0.00 0.07 -0.48 -0.04 2.09 1.64 1nnvA2 GLU 67 HB3 -0.04 0.05 0.10 -0.04 1.99 2.06 1nnvA2 GLU 67 HG2 -0.04 0.01 0.08 -0.04 2.34 2.35 1nnvA2 GLU 67 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1nnvA2 GLU 68 H 0.01 0.25 -0.67 -0.55 8.60 7.64 1nnvA2 GLU 68 HA -0.16 0.21 0.92 -0.75 4.29 4.51 1nnvA2 GLU 68 HB2 -0.21 -0.08 0.16 -0.04 2.09 1.92 1nnvA2 GLU 68 HB3 -0.12 0.05 -0.10 -0.04 1.99 1.77 1nnvA2 GLU 68 HG2 -0.14 0.15 -0.01 -0.04 2.34 2.31 1nnvA2 GLU 68 HG3 -1.15 -0.02 -0.21 -0.04 2.34 0.91 1nnvA2 TYR 69 H 0.14 0.04 -0.08 -0.55 8.29 7.84 1nnvA2 TYR 69 HA 0.21 0.34 0.91 -0.75 4.56 5.26 1nnvA2 TYR 69 HB2 0.02 -0.12 -0.05 -0.04 3.06 2.87 1nnvA2 TYR 69 HB3 -0.04 0.01 -0.16 -0.04 2.98 2.75 1nnvA2 TYR 69 HD2 0.02 0.05 -0.39 -0.04 7.15 6.79 1nnvA2 TYR 69 HE2 0.05 -0.13 -0.04 -0.04 6.85 6.69 1nnvA2 ALA 70 H 0.11 0.71 0.25 -0.55 8.40 8.92 1nnvA2 ALA 70 HA 0.17 0.12 0.78 -0.75 4.34 4.65 1nnvA2 ALA 70 HB3 0.14 0.03 0.03 -0.04 1.41 1.57 1nnvA2 GLU 71 H -0.23 0.30 0.20 -0.55 8.60 8.32 1nnvA2 GLU 71 HA 0.06 0.36 0.84 -0.75 4.29 4.80 1nnvA2 GLU 71 HB2 0.11 -0.09 -0.31 -0.04 2.09 1.77 1nnvA2 GLU 71 HB3 -0.14 -0.04 -0.46 -0.04 1.99 1.32 1nnvA2 GLU 71 HG2 0.04 0.01 -0.17 -0.04 2.34 2.17 1nnvA2 GLU 71 HG3 0.17 -0.00 -0.32 -0.04 2.34 2.14 1nnvA2 VAL 72 H 0.23 0.70 0.41 -0.55 8.24 9.03 1nnvA2 VAL 72 HA 0.11 0.25 1.11 -0.75 4.13 4.84 1nnvA2 VAL 72 HB 0.20 -0.01 0.02 -0.04 2.12 2.28 1nnvA2 VAL 72 HG13 0.13 0.00 -0.23 -0.04 0.97 0.83 1nnvA2 VAL 72 HG23 0.23 0.01 -0.21 -0.04 0.95 0.95 1nnvA2 TRP 73 H 0.33 0.59 0.33 -0.55 7.97 8.67 1nnvA2 TRP 73 HA 0.13 0.25 1.18 -0.75 4.62 5.43 1nnvA2 TRP 73 HB2 0.05 -0.00 0.11 -0.04 3.23 3.34 1nnvA2 TRP 73 HB3 0.03 -0.03 -0.03 -0.04 3.23 3.16 1nnvA2 TRP 73 HD1 0.11 0.10 -0.61 -0.04 7.22 6.78 1nnvA2 TRP 73 HE1 0.15 -0.02 -0.12 -0.04 10.20 10.17 1nnvA2 TRP 73 HE3 -0.02 -0.05 -0.12 -0.04 7.59 7.37 1nnvA2 TRP 73 HZ2 -0.13 -0.02 -0.08 -0.04 7.44 7.17 1nnvA2 TRP 73 HZ3 -0.05 0.08 -0.10 -0.04 7.13 7.02 1nnvA2 TRP 73 HH2 -0.09 0.02 -0.07 -0.04 7.19 7.01 1nnvA2 VAL 74 H 0.13 0.67 0.37 -0.55 8.24 8.86 1nnvA2 VAL 74 HA 0.24 0.29 1.18 -0.75 4.13 5.08 1nnvA2 VAL 74 HB 0.28 -0.07 0.19 -0.04 2.12 2.47 1nnvA2 VAL 74 HG13 0.36 0.03 -0.04 -0.04 0.97 1.28 1nnvA2 VAL 74 HG23 0.19 -0.01 -0.37 -0.04 0.95 0.71 1nnvA2 GLY 75 H 0.14 0.45 0.31 -0.55 8.43 8.79 1nnvA2 GLY 75 HA2 -0.28 0.07 0.88 -0.51 4.01 4.16 1nnvA2 GLY 75 HA3 -0.14 0.16 0.60 -0.51 4.01 4.11 1nnvA2 LEU 76 H -0.18 0.33 0.19 -0.55 8.37 8.17 1nnvA2 LEU 76 HA 0.06 0.35 0.89 -0.75 4.35 4.89 1nnvA2 LEU 76 HB2 -0.06 -0.14 0.20 -0.04 1.64 1.60 1nnvA2 LEU 76 HB3 0.04 0.06 0.24 -0.04 1.64 1.94 1nnvA2 LEU 76 HG 0.15 0.02 0.04 -0.04 1.64 1.81 1nnvA2 LEU 76 HD13 0.29 0.13 -0.18 -0.04 0.93 1.14 1nnvA2 LEU 76 HD23 -0.42 -0.06 -0.04 -0.04 0.89 0.32 1nnvA2 VAL 77 H 0.03 0.12 -0.26 -0.55 8.24 7.58 1nnvA2 VAL 77 HA 0.01 -0.23 0.33 -0.75 4.13 3.48 1nnvA2 VAL 77 HB 0.03 -0.13 0.11 -0.04 2.12 2.09 1nnvA2 VAL 77 HG13 0.07 -0.03 -0.02 -0.04 0.97 0.94 1nnvA2 VAL 77 HG23 0.04 0.06 -0.17 -0.04 0.95 0.83 1nnvA2 ASN 78 H 0.01 -0.16 0.15 -0.55 8.53 7.99 1nnvA2 ASN 78 HA 0.01 0.42 0.90 -0.75 4.76 5.34 1nnvA2 ASN 78 HB2 0.01 -0.18 0.11 -0.04 2.88 2.78 1nnvA2 ASN 78 HB3 0.01 0.02 0.22 -0.04 2.79 2.99 1nnvA2 ASN 78 HD21 0.00 -0.10 -0.03 -0.04 7.03 6.86 1nnvA2 ASN 78 HD22 -0.01 0.08 -0.05 -0.04 7.74 7.72 1nnvA2 GLU 79 H 0.01 0.21 0.16 -0.55 8.60 8.43 1nnvA2 GLU 79 HA 0.01 0.17 0.39 -0.75 4.29 4.11 1nnvA2 GLU 79 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1nnvA2 GLU 79 HB3 0.01 0.07 0.08 -0.04 1.99 2.10 1nnvA2 GLU 79 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 1nnvA2 GLU 79 HG3 0.01 -0.06 0.11 -0.04 2.34 2.36 1nnvA2 GLN 80 H 0.01 -0.05 -0.26 -0.55 8.47 7.62 1nnvA2 GLN 80 HA 0.00 0.20 0.49 -0.75 4.36 4.29 1nnvA2 GLN 80 HB2 0.00 0.07 -0.03 -0.04 2.15 2.15 1nnvA2 GLN 80 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 1nnvA2 GLN 80 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 1nnvA2 GLN 80 HG3 0.01 -0.34 -0.03 -0.04 2.39 1.98 1nnvA2 GLN 80 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1nnvA2 GLN 80 HE22 0.00 0.06 -0.02 -0.04 7.69 7.69 1nnvA2 ASP 81 H 0.01 -0.02 -0.32 -0.55 8.40 7.52 1nnvA2 ASP 81 HA 0.02 -0.03 0.28 -0.75 4.63 4.15 1nnvA2 ASP 81 HB2 0.01 0.16 -0.55 -0.04 2.71 2.29 1nnvA2 ASP 81 HB3 0.01 0.02 0.27 -0.04 2.70 2.96 1nnvA2 GLU 82 H 0.01 -0.05 -0.21 -0.55 8.60 7.81 1nnvA2 GLU 82 HA 0.01 0.27 0.60 -0.75 4.29 4.41 1nnvA2 GLU 82 HB2 0.01 -0.10 -0.06 -0.04 2.09 1.90 1nnvA2 GLU 82 HB3 0.01 0.08 0.08 -0.04 1.99 2.12 1nnvA2 GLU 82 HG2 0.00 0.07 -0.33 -0.04 2.34 2.04 1nnvA2 GLU 82 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 1nnvA2 MET 83 H 0.04 -0.00 -0.63 -0.55 8.47 7.33 1nnvA2 MET 83 HA 0.05 -0.14 0.25 -0.75 4.52 3.93 1nnvA2 MET 83 HB2 0.15 0.06 -0.17 -0.04 2.15 2.15 1nnvA2 MET 83 HB3 0.24 0.12 -0.05 -0.04 2.03 2.30 1nnvA2 MET 83 HG2 0.20 0.01 -0.29 -0.04 2.63 2.50 1nnvA2 MET 83 HG3 0.09 -0.09 -0.12 -0.04 2.56 2.39 1nnvA2 MET 83 HE3 0.15 0.04 -0.10 -0.04 2.10 2.15 1nnvA2 ASP 84 H -0.01 0.02 -0.07 -0.55 8.40 7.79 1nnvA2 ASP 84 HA -0.01 0.23 0.53 -0.75 4.63 4.63 1nnvA2 ASP 84 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.68 1nnvA2 ASP 84 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1nnvA2 ASP 85 H -0.09 -0.02 -0.17 -0.55 8.40 7.56 1nnvA2 ASP 85 HA -0.18 0.20 0.67 -0.75 4.63 4.56 1nnvA2 ASP 85 HB2 -0.50 0.01 -0.12 -0.04 2.71 2.05 1nnvA2 ASP 85 HB3 -0.20 0.12 -0.02 -0.04 2.70 2.55 1nnvA2 VAL 86 H -0.28 0.26 0.04 -0.55 8.24 7.71 1nnvA2 VAL 86 HA -0.29 0.10 0.85 -0.75 4.13 4.03 1nnvA2 VAL 86 HB -0.44 -0.01 -0.11 -0.04 2.12 1.51 1nnvA2 VAL 86 HG13 -0.62 0.01 -0.03 -0.04 0.97 0.29 1nnvA2 VAL 86 HG23 -0.73 -0.01 -0.23 -0.04 0.95 -0.06 1nnvA2 PHE 87 H -0.33 0.58 0.47 -0.55 8.34 8.51 1nnvA2 PHE 87 HA -0.19 0.04 0.77 -0.75 4.62 4.48 1nnvA2 PHE 87 HB2 -1.38 0.20 0.23 -0.04 3.15 2.16 1nnvA2 PHE 87 HB3 -0.67 -0.04 0.08 -0.04 3.06 2.39 1nnvA2 PHE 87 HD2 -0.67 0.04 0.03 -0.04 7.28 6.64 1nnvA2 PHE 87 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.20 1nnvA2 PHE 87 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.20 1nnvA2 ALA 88 H -0.11 0.28 0.25 -0.55 8.40 8.28 1nnvA2 ALA 88 HA -0.31 0.56 0.77 -0.75 4.34 4.60 1nnvA2 ALA 88 HB3 -0.27 -0.02 -0.11 -0.04 1.41 0.97 1nnvA2 LYS 89 H -0.54 0.28 0.33 -0.55 8.42 7.95 1nnvA2 LYS 89 HA 0.14 0.30 1.17 -0.75 4.32 5.18 1nnvA2 LYS 89 HB2 0.10 -0.06 0.01 -0.04 1.87 1.88 1nnvA2 LYS 89 HB3 0.15 0.04 0.08 -0.04 1.79 2.02 1nnvA2 LYS 89 HG2 -0.83 -0.01 -0.45 -0.04 1.46 0.13 1nnvA2 LYS 89 HG3 -0.33 0.05 -0.09 -0.04 1.46 1.05 1nnvA2 LYS 89 HD2 0.10 -0.00 -0.09 -0.04 1.69 1.66 1nnvA2 LYS 89 HD3 -1.80 -0.01 -0.11 -0.04 1.68 -0.28 1nnvA2 LYS 89 HE2 -0.27 0.04 -0.13 -0.04 2.99 2.58 1nnvA2 LYS 89 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1nnvA2 PHE 90 H 0.48 0.88 0.46 -0.55 8.34 9.61 1nnvA2 PHE 90 HA -0.05 0.45 1.23 -0.75 4.62 5.50 1nnvA2 PHE 90 HB2 0.08 -0.08 0.07 -0.04 3.15 3.18 1nnvA2 PHE 90 HB3 0.06 0.02 0.03 -0.04 3.06 3.12 1nnvA2 PHE 90 HD2 0.03 0.03 -0.19 -0.04 7.28 7.11 1nnvA2 PHE 90 HE2 -0.00 0.02 -0.28 -0.04 7.38 7.08 1nnvA2 PHE 90 HZ 0.10 -0.01 -0.15 -0.04 7.32 7.23 1nnvA2 LEU 91 H 0.08 0.48 0.30 -0.55 8.37 8.68 1nnvA2 LEU 91 HA -0.00 0.29 0.84 -0.75 4.35 4.73 1nnvA2 LEU 91 HB2 -0.67 -0.04 0.07 -0.04 1.64 0.96 1nnvA2 LEU 91 HB3 -0.55 0.00 -0.12 -0.04 1.64 0.93 1nnvA2 LEU 91 HG -0.40 -0.01 -0.53 -0.04 1.64 0.66 1nnvA2 LEU 91 HD13 -1.82 -0.01 -0.15 -0.04 0.93 -1.10 1nnvA2 LEU 91 HD23 -0.23 -0.01 -0.17 -0.04 0.89 0.44 1nnvA2 ILE 92 H 0.12 0.37 0.20 -0.55 8.25 8.39 1nnvA2 ILE 92 HA 0.24 0.40 1.12 -0.75 4.18 5.19 1nnvA2 ILE 92 HB 0.07 0.10 -0.14 -0.04 1.89 1.88 1nnvA2 ILE 92 HG12 0.09 0.02 0.13 -0.04 1.49 1.68 1nnvA2 ILE 92 HG13 0.09 -0.02 -0.07 -0.04 1.21 1.18 1nnvA2 ILE 92 HG23 0.18 0.00 -0.08 -0.04 0.93 0.98 1nnvA2 ILE 92 HD13 0.18 0.05 -0.32 -0.04 0.88 0.75 1nnvA2 SER 93 H 0.21 0.32 0.21 -0.55 8.46 8.66 1nnvA2 SER 93 HA 0.02 0.12 0.67 -0.75 4.49 4.54 1nnvA2 SER 93 HB2 0.03 0.02 0.16 -0.04 3.95 4.13 1nnvA2 SER 93 HB3 0.20 -0.15 0.28 -0.04 3.93 4.22 1nnvA2 HIS 94 H 0.04 0.45 0.30 -0.55 8.41 8.66 1nnvA2 HIS 94 HA 0.04 0.00 0.39 -0.75 4.63 4.31 1nnvA2 HIS 94 HB2 -0.06 -0.05 0.11 -0.04 3.26 3.22 1nnvA2 HIS 94 HB3 -0.00 0.34 0.13 -0.04 3.20 3.62 1nnvA2 HIS 94 HD2 0.02 -0.08 -0.76 -0.04 6.97 6.11 1nnvA2 HIS 94 HE1 0.24 0.03 0.01 -0.04 7.75 7.98 1nnvA2 ARG 95 H 0.02 -0.05 -0.10 -0.55 8.46 7.77 1nnvA2 ARG 95 HA 0.03 -0.10 0.44 -0.75 4.34 3.96 1nnvA2 ARG 95 HB2 0.01 -0.11 0.17 -0.04 1.90 1.93 1nnvA2 ARG 95 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.83 1nnvA2 ARG 95 HG2 -0.01 -0.17 -0.01 -0.04 1.67 1.44 1nnvA2 ARG 95 HG3 0.02 0.20 -0.37 -0.04 1.67 1.48 1nnvA2 ARG 95 HD2 0.02 0.30 0.10 -0.04 3.22 3.59 1nnvA2 ARG 95 HD3 -0.01 -0.14 0.04 -0.04 3.22 3.08 1nnvA2 GLU 96 H 0.02 0.04 0.19 -0.55 8.60 8.30 1nnvA2 GLU 96 HA 0.03 0.26 0.81 -0.75 4.29 4.62 1nnvA2 GLU 96 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 1nnvA2 GLU 96 HB3 0.02 -0.06 0.12 -0.04 1.99 2.02 1nnvA2 GLU 96 HG2 0.02 -0.04 -0.09 -0.04 2.34 2.19 1nnvA2 GLU 96 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1nnvA2 GLU 97 H 0.02 0.01 0.14 -0.55 8.60 8.22 1nnvA2 GLU 97 HA 0.02 0.03 0.54 -0.75 4.29 4.13 1nnvA2 GLU 97 HB2 0.01 -0.02 0.21 -0.04 2.09 2.25 1nnvA2 GLU 97 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 1nnvA2 GLU 97 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 1nnvA2 GLU 97 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 1nnvA2 ASP 98 H 0.03 0.10 0.14 -0.55 8.40 8.11 1nnvA2 ASP 98 HA 0.03 -0.04 0.39 -0.75 4.63 4.25 1nnvA2 ASP 98 HB2 0.02 0.13 -0.33 -0.04 2.71 2.49 1nnvA2 ASP 98 HB3 0.03 -0.02 -0.00 -0.04 2.70 2.67 1nnvA2 ARG 99 H 0.06 0.13 0.06 -0.55 8.46 8.15 1nnvA2 ARG 99 HA 0.09 0.19 0.91 -0.75 4.34 4.77 1nnvA2 ARG 99 HB2 0.07 0.20 -0.12 -0.04 1.90 2.02 1nnvA2 ARG 99 HB3 0.08 -0.07 0.08 -0.04 1.80 1.86 1nnvA2 ARG 99 HG2 0.16 -0.06 -0.13 -0.04 1.67 1.60 1nnvA2 ARG 99 HG3 0.16 -0.03 -0.28 -0.04 1.67 1.47 1nnvA2 ARG 99 HD2 0.07 0.23 -0.03 -0.04 3.22 3.46 1nnvA2 ARG 99 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.20 1nnvA2 GLU 100 H 0.13 0.17 0.13 -0.55 8.60 8.49 1nnvA2 GLU 100 HA -0.05 0.17 0.87 -0.75 4.29 4.53 1nnvA2 GLU 100 HB2 0.04 -0.01 -0.00 -0.04 2.09 2.07 1nnvA2 GLU 100 HB3 0.13 -0.02 0.00 -0.04 1.99 2.06 1nnvA2 GLU 100 HG2 -0.19 -0.01 -0.05 -0.04 2.34 2.04 1nnvA2 GLU 100 HG3 -0.55 0.07 -0.09 -0.04 2.34 1.73 1nnvA2 PHE 101 H -0.38 0.22 0.21 -0.55 8.34 7.84 1nnvA2 PHE 101 HA 0.21 0.48 1.15 -0.75 4.62 5.72 1nnvA2 PHE 101 HB2 0.13 -0.00 0.02 -0.04 3.15 3.26 1nnvA2 PHE 101 HB3 0.09 -0.02 -0.12 -0.04 3.06 2.97 1nnvA2 PHE 101 HD2 0.05 0.02 -0.21 -0.04 7.28 7.10 1nnvA2 PHE 101 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 1nnvA2 PHE 101 HZ 0.04 0.01 -0.00 -0.04 7.32 7.33 1nnvA2 HIS 102 H 0.36 0.39 0.35 -0.55 8.41 8.96 1nnvA2 HIS 102 HA -0.11 0.21 0.89 -0.75 4.63 4.85 1nnvA2 HIS 102 HB2 -0.33 -0.06 -0.10 -0.04 3.26 2.73 1nnvA2 HIS 102 HB3 -0.23 0.07 0.05 -0.04 3.20 3.05 1nnvA2 HIS 102 HD2 -0.28 0.04 -0.17 -0.04 6.97 6.52 1nnvA2 HIS 102 HE1 -0.18 0.00 -0.26 -0.04 7.75 7.27 1nnvA2 VAL 103 H -0.11 0.27 0.18 -0.55 8.24 8.03 1nnvA2 VAL 103 HA -0.60 0.46 0.95 -0.75 4.13 4.19 1nnvA2 VAL 103 HB -0.63 0.01 -0.21 -0.04 2.12 1.25 1nnvA2 VAL 103 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.70 1nnvA2 VAL 103 HG23 -1.97 0.02 -0.13 -0.04 0.95 -1.18 1nnvA2 ILE 104 H -0.61 0.33 0.30 -0.55 8.25 7.73 1nnvA2 ILE 104 HA -0.27 0.21 1.00 -0.75 4.18 4.38 1nnvA2 ILE 104 HB -0.09 0.08 -0.10 -0.04 1.89 1.74 1nnvA2 ILE 104 HG12 -0.23 -0.15 0.23 -0.04 1.49 1.29 1nnvA2 ILE 104 HG13 0.07 0.00 -0.04 -0.04 1.21 1.19 1nnvA2 ILE 104 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 1nnvA2 ILE 104 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.66 1nnvA2 TRP 105 H 0.03 0.21 0.17 -0.55 7.97 7.83 1nnvA2 TRP 105 HA 0.00 0.39 1.09 -0.75 4.62 5.35 1nnvA2 TRP 105 HB2 0.01 0.10 0.00 -0.04 3.23 3.31 1nnvA2 TRP 105 HB3 0.04 -0.08 0.18 -0.04 3.23 3.34 1nnvA2 TRP 105 HD1 -0.01 0.09 -0.07 -0.04 7.22 7.20 1nnvA2 TRP 105 HE1 0.00 0.08 -0.10 -0.04 10.20 10.15 1nnvA2 TRP 105 HE3 0.20 0.14 0.03 -0.04 7.59 7.91 1nnvA2 TRP 105 HZ2 0.07 0.07 -0.17 -0.04 7.44 7.38 1nnvA2 TRP 105 HZ3 0.40 0.04 -0.05 -0.04 7.13 7.48 1nnvA2 TRP 105 HH2 0.37 0.07 -0.01 -0.04 7.19 7.57 1nnvA2 LYS 106 H 0.27 0.31 0.30 -0.55 8.42 8.75 1nnvA2 LYS 106 HA 0.06 0.09 0.43 -0.75 4.32 4.14 1nnvA2 LYS 106 HB2 0.25 -0.04 0.23 -0.04 1.87 2.27 1nnvA2 LYS 106 HB3 0.13 -0.05 0.07 -0.04 1.79 1.90 1nnvA2 LYS 106 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.50 1nnvA2 LYS 106 HG3 0.09 0.16 0.28 -0.04 1.46 1.94 1nnvA2 LYS 106 HD2 0.06 -0.05 0.04 -0.04 1.69 1.70 1nnvA2 LYS 106 HD3 -0.05 -0.00 0.05 -0.04 1.68 1.64 1nnvA2 LYS 106 HE2 -0.27 0.13 -0.26 -0.04 2.99 2.55 1nnvA2 LYS 106 HE3 0.10 -0.07 -0.05 -0.04 2.99 2.93 1nnvA2 LYS 107 H 0.05 0.24 0.11 -0.55 8.42 8.27 1nnvA2 LYS 107 HA 0.05 0.16 0.65 -0.75 4.32 4.43 1nnvA2 LYS 107 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1nnvA2 LYS 107 HB3 0.06 0.15 -0.08 -0.04 1.79 1.87 1nnvA2 LYS 107 HG2 0.03 -0.06 0.10 -0.04 1.46 1.48 1nnvA2 LYS 107 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1nnvA2 LYS 107 HD2 0.06 0.16 -0.10 -0.04 1.69 1.76 1nnvA2 LYS 107 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1nnvA2 LYS 107 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1nnvA2 LYS 107 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96