============================================================================= 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 4 0.840 42.474 9.057 35.284 -99.200 -91.000 HIS 27 0.900 33.588 7.453 53.731 -99.200 -91.000 PHE 28 1.000 35.729 5.543 59.121 -99.200 -91.000 TYR 32 0.840 30.370 17.009 53.054 -99.200 -91.000 TYR 40 0.840 35.383 21.399 44.980 -99.200 -91.000 TYR 64 0.840 20.637 27.697 37.491 -99.200 -91.000 TYR 71 0.840 27.719 23.459 35.495 -99.200 -91.000 PHE 78 1.000 31.028 12.938 30.207 -99.200 -91.000 PHE 82 1.000 19.067 3.153 36.359 -99.200 -91.000 PHE 90 1.000 16.230 1.857 32.591 -99.200 -91.000 HIS 94 0.900 18.347 7.187 23.294 -99.200 -91.000 TYR 96 0.840 20.232 13.336 31.767 -99.200 -91.000 TYR 137 0.840 22.556 3.307 25.728 -99.200 -91.000 TYR 141 0.840 23.066 -1.577 36.131 -99.200 -91.000 PHE 156 1.000 32.161 8.362 41.658 -99.200 -91.000 TYR 157 0.840 38.396 3.156 43.125 -99.200 -91.000 HIS 166 0.900 38.870 6.906 24.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvvR1 MET 1 HA -0.04 -0.05 0.18 -0.75 4.52 3.86 1nvvR1 MET 1 HB2 -0.03 0.09 0.11 -0.04 2.15 2.27 1nvvR1 MET 1 HB3 -0.02 -0.04 0.02 -0.04 2.03 1.95 1nvvR1 MET 1 HG2 -0.03 -0.04 -0.09 -0.04 2.63 2.43 1nvvR1 MET 1 HG3 -0.05 0.03 -0.37 -0.04 2.56 2.14 1nvvR1 MET 1 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 1nvvR1 THR 2 H -0.08 0.14 0.15 -0.55 8.28 7.94 1nvvR1 THR 2 HA -0.17 0.11 0.59 -0.75 4.39 4.17 1nvvR1 THR 2 HB -0.27 -0.04 0.08 -0.04 4.32 4.05 1nvvR1 THR 2 HG23 -0.53 0.02 -0.09 -0.04 1.22 0.57 1nvvR1 GLU 3 H -0.23 0.21 0.23 -0.55 8.60 8.27 1nvvR1 GLU 3 HA -0.14 0.23 1.09 -0.75 4.29 4.71 1nvvR1 GLU 3 HB2 -0.07 0.00 -0.01 -0.04 2.09 1.97 1nvvR1 GLU 3 HB3 -0.09 -0.02 0.12 -0.04 1.99 1.96 1nvvR1 GLU 3 HG2 -0.04 -0.03 -0.44 -0.04 2.34 1.79 1nvvR1 GLU 3 HG3 -0.02 0.05 -0.16 -0.04 2.34 2.16 1nvvR1 TYR 4 H 0.03 0.74 0.36 -0.55 8.29 8.86 1nvvR1 TYR 4 HA -0.02 0.19 0.98 -0.75 4.56 4.95 1nvvR1 TYR 4 HB2 -0.01 -0.05 0.10 -0.04 3.06 3.06 1nvvR1 TYR 4 HB3 -0.01 0.01 -0.08 -0.04 2.98 2.86 1nvvR1 TYR 4 HD2 -0.02 0.01 -0.10 -0.04 7.15 7.00 1nvvR1 TYR 4 HE2 -0.02 0.03 -0.12 -0.04 6.85 6.69 1nvvR1 LYS 5 H 0.05 0.23 0.18 -0.55 8.42 8.34 1nvvR1 LYS 5 HA 0.01 0.24 0.92 -0.75 4.32 4.74 1nvvR1 LYS 5 HB2 -0.02 0.04 0.28 -0.04 1.87 2.14 1nvvR1 LYS 5 HB3 -0.03 0.02 0.03 -0.04 1.79 1.77 1nvvR1 LYS 5 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1nvvR1 LYS 5 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1nvvR1 LYS 5 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 1nvvR1 LYS 5 HD3 -0.01 0.14 -0.01 -0.04 1.68 1.76 1nvvR1 LYS 5 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1nvvR1 LYS 5 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.83 1nvvR1 LEU 6 H 0.02 0.65 0.35 -0.55 8.37 8.84 1nvvR1 LEU 6 HA -0.13 0.24 1.09 -0.75 4.35 4.80 1nvvR1 LEU 6 HB2 0.12 -0.06 -0.01 -0.04 1.64 1.65 1nvvR1 LEU 6 HB3 0.08 -0.01 -0.12 -0.04 1.64 1.55 1nvvR1 LEU 6 HG 0.09 0.08 -0.26 -0.04 1.64 1.51 1nvvR1 LEU 6 HD13 0.19 -0.01 -0.14 -0.04 0.93 0.93 1nvvR1 LEU 6 HD23 0.01 0.03 -0.35 -0.04 0.89 0.53 1nvvR1 VAL 7 H -0.30 0.63 0.38 -0.55 8.24 8.39 1nvvR1 VAL 7 HA -0.03 0.29 1.08 -0.75 4.13 4.72 1nvvR1 VAL 7 HB -0.27 0.03 0.15 -0.04 2.12 1.99 1nvvR1 VAL 7 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.82 1nvvR1 VAL 7 HG23 -0.10 0.02 -0.03 -0.04 0.95 0.80 1nvvR1 VAL 8 H 0.02 0.42 0.25 -0.55 8.24 8.38 1nvvR1 VAL 8 HA 0.02 0.16 0.93 -0.75 4.13 4.48 1nvvR1 VAL 8 HB 0.03 -0.12 0.17 -0.04 2.12 2.16 1nvvR1 VAL 8 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1nvvR1 VAL 8 HG23 0.15 0.03 -0.13 -0.04 0.95 0.96 1nvvR1 VAL 9 H 0.01 0.79 0.39 -0.55 8.24 8.88 1nvvR1 VAL 9 HA -0.07 0.16 1.06 -0.75 4.13 4.52 1nvvR1 VAL 9 HB -0.17 -0.06 0.04 -0.04 2.12 1.89 1nvvR1 VAL 9 HG13 0.16 0.04 -0.26 -0.04 0.97 0.86 1nvvR1 VAL 9 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.76 1nvvR1 GLY 10 H -0.41 0.23 0.18 -0.55 8.43 7.88 1nvvR1 GLY 10 HA2 -0.71 0.06 0.35 -0.51 4.01 3.20 1nvvR1 GLY 10 HA3 -0.17 0.21 0.69 -0.51 4.01 4.23 1nvvR1 ALA 11 H 0.07 0.19 0.17 -0.55 8.40 8.29 1nvvR1 ALA 11 HA 0.19 0.08 0.47 -0.75 4.34 4.32 1nvvR1 ALA 11 HB3 0.16 0.01 0.11 -0.04 1.41 1.65 1nvvR1 GLY 12 H 0.09 0.14 0.16 -0.55 8.43 8.28 1nvvR1 GLY 12 HA2 0.05 -0.04 0.51 -0.51 4.01 4.01 1nvvR1 GLY 12 HA3 0.06 0.06 0.36 -0.51 4.01 3.97 1nvvR1 GLY 13 H 0.04 0.04 0.20 -0.55 8.43 8.15 1nvvR1 GLY 13 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1nvvR1 GLY 13 HA3 0.04 0.20 0.47 -0.51 4.01 4.21 1nvvR1 VAL 14 H 0.03 0.16 -0.14 -0.55 8.24 7.74 1nvvR1 VAL 14 HA 0.03 0.23 0.83 -0.75 4.13 4.47 1nvvR1 VAL 14 HB 0.04 -0.03 -0.24 -0.04 2.12 1.85 1nvvR1 VAL 14 HG13 0.10 0.04 -0.19 -0.04 0.97 0.88 1nvvR1 VAL 14 HG23 0.02 0.07 -0.29 -0.04 0.95 0.71 1nvvR1 GLY 15 H 0.02 -0.05 -0.13 -0.55 8.43 7.72 1nvvR1 GLY 15 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 1nvvR1 GLY 15 HA3 -0.01 0.24 0.54 -0.51 4.01 4.28 1nvvR1 LYS 16 H 0.01 0.04 -0.07 -0.55 8.42 7.85 1nvvR1 LYS 16 HA 0.01 0.17 0.24 -0.75 4.32 3.99 1nvvR1 LYS 16 HB2 0.01 -0.14 0.03 -0.04 1.87 1.73 1nvvR1 LYS 16 HB3 0.01 0.12 -0.09 -0.04 1.79 1.79 1nvvR1 LYS 16 HG2 -0.02 0.10 -0.21 -0.04 1.46 1.29 1nvvR1 LYS 16 HG3 -0.01 -0.11 -0.16 -0.04 1.46 1.14 1nvvR1 LYS 16 HD2 -0.03 0.15 -0.46 -0.04 1.69 1.31 1nvvR1 LYS 16 HD3 -0.07 0.05 -0.59 -0.04 1.68 1.03 1nvvR1 LYS 16 HE2 -0.00 -0.16 -0.09 -0.04 2.99 2.70 1nvvR1 LYS 16 HE3 -0.02 0.11 -0.10 -0.04 2.99 2.94 1nvvR1 SER 17 H 0.02 -0.03 -0.18 -0.55 8.46 7.73 1nvvR1 SER 17 HA 0.04 0.16 0.38 -0.75 4.49 4.32 1nvvR1 SER 17 HB2 0.03 -0.06 0.04 -0.04 3.95 3.92 1nvvR1 SER 17 HB3 0.03 -0.05 0.01 -0.04 3.93 3.87 1nvvR1 ALA 18 H 0.01 -0.00 -0.30 -0.55 8.40 7.56 1nvvR1 ALA 18 HA -0.01 0.13 0.36 -0.75 4.34 4.06 1nvvR1 ALA 18 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 1nvvR1 LEU 19 H 0.03 0.38 -0.25 -0.55 8.37 7.98 1nvvR1 LEU 19 HA 0.06 -0.01 0.33 -0.75 4.35 3.98 1nvvR1 LEU 19 HB2 0.09 0.15 0.10 -0.04 1.64 1.94 1nvvR1 LEU 19 HB3 0.22 0.03 -0.11 -0.04 1.64 1.73 1nvvR1 LEU 19 HG -0.01 0.04 -0.04 -0.04 1.64 1.58 1nvvR1 LEU 19 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1nvvR1 LEU 19 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.71 1nvvR1 THR 20 H 0.10 0.40 -0.15 -0.55 8.28 8.08 1nvvR1 THR 20 HA -0.01 0.05 0.34 -0.75 4.39 4.01 1nvvR1 THR 20 HB 0.05 0.04 0.11 -0.04 4.32 4.48 1nvvR1 THR 20 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 1nvvR1 ILE 21 H -0.01 0.45 -0.18 -0.55 8.25 7.96 1nvvR1 ILE 21 HA -0.14 0.04 0.40 -0.75 4.18 3.73 1nvvR1 ILE 21 HB -0.09 0.01 0.14 -0.04 1.89 1.91 1nvvR1 ILE 21 HG12 -0.04 0.00 0.02 -0.04 1.49 1.43 1nvvR1 ILE 21 HG13 0.01 0.12 0.08 -0.04 1.21 1.38 1nvvR1 ILE 21 HG23 -0.45 -0.00 -0.15 -0.04 0.93 0.30 1nvvR1 ILE 21 HD13 0.03 -0.05 -0.11 -0.04 0.88 0.71 1nvvR1 GLN 22 H -0.03 0.60 -0.12 -0.55 8.47 8.37 1nvvR1 GLN 22 HA 0.07 0.05 0.33 -0.75 4.36 4.05 1nvvR1 GLN 22 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 1nvvR1 GLN 22 HB3 -0.01 -0.08 -0.00 -0.04 2.02 1.89 1nvvR1 GLN 22 HG2 -0.03 0.10 0.05 -0.04 2.40 2.48 1nvvR1 GLN 22 HG3 -0.03 -0.04 0.09 -0.04 2.39 2.37 1nvvR1 GLN 22 HE21 -0.05 0.02 -0.04 -0.04 6.97 6.86 1nvvR1 GLN 22 HE22 -0.05 -0.12 -0.06 -0.04 7.69 7.42 1nvvR1 LEU 23 H -0.06 0.35 -0.36 -0.55 8.37 7.76 1nvvR1 LEU 23 HA -0.05 -0.03 0.44 -0.75 4.35 3.95 1nvvR1 LEU 23 HB2 -0.33 -0.12 -0.03 -0.04 1.64 1.12 1nvvR1 LEU 23 HB3 -0.37 0.11 0.09 -0.04 1.64 1.43 1nvvR1 LEU 23 HG -0.23 0.11 -0.40 -0.04 1.64 1.08 1nvvR1 LEU 23 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.67 1nvvR1 LEU 23 HD23 -1.12 -0.02 -0.13 -0.04 0.89 -0.43 1nvvR1 ILE 24 H -0.14 0.40 -0.07 -0.55 8.25 7.89 1nvvR1 ILE 24 HA -0.11 0.10 0.60 -0.75 4.18 4.01 1nvvR1 ILE 24 HB -0.09 -0.06 0.09 -0.04 1.89 1.78 1nvvR1 ILE 24 HG12 -0.15 0.07 0.01 -0.04 1.49 1.39 1nvvR1 ILE 24 HG13 -0.06 -0.01 -0.12 -0.04 1.21 0.98 1nvvR1 ILE 24 HG23 -0.08 0.00 -0.28 -0.04 0.93 0.53 1nvvR1 ILE 24 HD13 -0.11 0.01 -0.37 -0.04 0.88 0.37 1nvvR1 GLN 25 H -0.23 0.32 0.11 -0.55 8.47 8.13 1nvvR1 GLN 25 HA -0.17 -0.02 0.30 -0.75 4.36 3.71 1nvvR1 GLN 25 HB2 -0.37 -0.08 0.07 -0.04 2.15 1.72 1nvvR1 GLN 25 HB3 -0.55 -0.07 0.12 -0.04 2.02 1.48 1nvvR1 GLN 25 HG2 -0.33 0.28 -0.14 -0.04 2.40 2.16 1nvvR1 GLN 25 HG3 -0.54 -0.02 -0.64 -0.04 2.39 1.15 1nvvR1 GLN 25 HE21 -0.16 -0.06 -0.10 -0.04 6.97 6.60 1nvvR1 GLN 25 HE22 -0.07 0.01 -0.17 -0.04 7.69 7.42 1nvvR1 ASN 26 H -0.17 0.07 0.14 -0.55 8.53 8.03 1nvvR1 ASN 26 HA -0.25 0.12 0.61 -0.75 4.76 4.48 1nvvR1 ASN 26 HB2 -0.07 0.07 0.12 -0.04 2.88 2.96 1nvvR1 ASN 26 HB3 -0.07 -0.02 0.13 -0.04 2.79 2.78 1nvvR1 ASN 26 HD21 0.06 0.01 -0.04 -0.04 7.03 7.02 1nvvR1 ASN 26 HD22 0.00 0.03 0.00 -0.04 7.74 7.74 1nvvR1 HIS 27 H -0.44 0.18 0.14 -0.55 8.41 7.75 1nvvR1 HIS 27 HA -0.33 0.18 0.51 -0.75 4.63 4.23 1nvvR1 HIS 27 HB2 -1.27 -0.03 0.05 -0.04 3.26 1.97 1nvvR1 HIS 27 HB3 -0.69 -0.02 0.11 -0.04 3.20 2.56 1nvvR1 HIS 27 HD2 -0.23 -0.07 -0.09 -0.04 6.97 6.53 1nvvR1 HIS 27 HE1 -0.11 0.07 0.03 -0.04 7.75 7.69 1nvvR1 PHE 28 H -0.10 0.05 -0.31 -0.55 8.34 7.42 1nvvR1 PHE 28 HA 0.02 0.27 0.92 -0.75 4.62 5.08 1nvvR1 PHE 28 HB2 0.01 -0.01 0.11 -0.04 3.15 3.21 1nvvR1 PHE 28 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 1nvvR1 PHE 28 HD2 0.03 0.02 -0.04 -0.04 7.28 7.25 1nvvR1 PHE 28 HE2 0.03 0.01 -0.03 -0.04 7.38 7.36 1nvvR1 PHE 28 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1nvvR1 VAL 29 H -0.01 0.40 -0.27 -0.55 8.24 7.82 1nvvR1 VAL 29 HA 0.05 0.11 0.75 -0.75 4.13 4.28 1nvvR1 VAL 29 HB 0.00 0.10 -0.02 -0.04 2.12 2.16 1nvvR1 VAL 29 HG13 0.02 -0.06 -0.01 -0.04 0.97 0.88 1nvvR1 VAL 29 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.76 1nvvR1 ASP 30 H 0.03 0.12 0.10 -0.55 8.40 8.11 1nvvR1 ASP 30 HA 0.02 0.11 0.38 -0.75 4.63 4.39 1nvvR1 ASP 30 HB2 0.02 -0.03 0.13 -0.04 2.71 2.78 1nvvR1 ASP 30 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 1nvvR1 GLU 31 H 0.03 0.06 -0.11 -0.55 8.60 8.03 1nvvR1 GLU 31 HA 0.05 0.25 1.09 -0.75 4.29 4.92 1nvvR1 GLU 31 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 1nvvR1 GLU 31 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 1nvvR1 GLU 31 HG2 0.02 0.10 -0.17 -0.04 2.34 2.24 1nvvR1 GLU 31 HG3 0.02 -0.13 -0.28 -0.04 2.34 1.90 1nvvR1 TYR 32 H 0.11 0.22 0.15 -0.55 8.29 8.21 1nvvR1 TYR 32 HA -0.04 0.16 0.89 -0.75 4.56 4.81 1nvvR1 TYR 32 HB2 -0.05 0.10 -0.08 -0.04 3.06 2.99 1nvvR1 TYR 32 HB3 -0.03 -0.02 0.11 -0.04 2.98 3.00 1nvvR1 TYR 32 HD2 -0.05 -0.00 -0.01 -0.04 7.15 7.04 1nvvR1 TYR 32 HE2 -0.05 0.02 -0.04 -0.04 6.85 6.73 1nvvR1 ASP 33 H -0.24 0.24 0.05 -0.55 8.40 7.91 1nvvR1 ASP 33 HA -0.32 0.25 1.02 -0.75 4.63 4.83 1nvvR1 ASP 33 HB2 -0.11 0.03 -0.12 -0.04 2.71 2.47 1nvvR1 ASP 33 HB3 -0.14 0.03 0.14 -0.04 2.70 2.69 1nvvR1 PRO 34 HA -0.32 0.16 0.48 -0.51 4.44 4.25 1nvvR1 PRO 34 HB2 -0.06 0.05 0.05 -0.04 2.28 2.28 1nvvR1 PRO 34 HB3 -0.18 0.03 0.09 -0.04 2.02 1.92 1nvvR1 PRO 34 HG2 -0.14 0.03 -0.00 -0.04 2.03 1.88 1nvvR1 PRO 34 HG3 -0.11 0.03 0.03 -0.04 2.03 1.94 1nvvR1 PRO 34 HD2 -0.31 0.13 0.21 -0.04 3.68 3.66 1nvvR1 PRO 34 HD3 -0.89 0.15 -0.03 -0.04 3.65 2.84 1nvvR1 THR 35 H -0.17 0.02 -0.52 -0.55 8.28 7.06 1nvvR1 THR 35 HA -0.03 0.11 0.41 -0.75 4.39 4.12 1nvvR1 THR 35 HB -0.07 -0.01 -0.01 -0.04 4.32 4.19 1nvvR1 THR 35 HG23 -0.02 0.00 0.09 -0.04 1.22 1.24 1nvvR1 ILE 36 H -0.14 0.26 -0.64 -0.55 8.25 7.19 1nvvR1 ILE 36 HA -0.05 0.12 0.93 -0.75 4.18 4.41 1nvvR1 ILE 36 HB -0.11 0.10 0.08 -0.04 1.89 1.92 1nvvR1 ILE 36 HG12 -0.10 -0.07 -0.12 -0.04 1.49 1.16 1nvvR1 ILE 36 HG13 -0.07 -0.02 -0.01 -0.04 1.21 1.08 1nvvR1 ILE 36 HG23 -0.06 0.05 -0.03 -0.04 0.93 0.84 1nvvR1 ILE 36 HD13 -0.04 0.04 -0.10 -0.04 0.88 0.73 1nvvR1 GLU 37 H -0.04 0.09 0.14 -0.55 8.60 8.24 1nvvR1 GLU 37 HA -0.03 0.03 0.39 -0.75 4.29 3.92 1nvvR1 GLU 37 HB2 -0.03 0.01 0.07 -0.04 2.09 2.11 1nvvR1 GLU 37 HB3 0.00 -0.01 0.06 -0.04 1.99 2.01 1nvvR1 GLU 37 HG2 0.05 0.02 0.06 -0.04 2.34 2.42 1nvvR1 GLU 37 HG3 0.01 0.00 0.11 -0.04 2.34 2.41 1nvvR1 ASP 38 H -0.13 0.12 0.19 -0.55 8.40 8.03 1nvvR1 ASP 38 HA -0.14 -0.05 0.41 -0.75 4.63 4.10 1nvvR1 ASP 38 HB2 -0.09 0.23 -0.25 -0.04 2.71 2.56 1nvvR1 ASP 38 HB3 -0.09 0.06 0.25 -0.04 2.70 2.87 1nvvR1 SER 39 H -0.91 0.20 -0.20 -0.55 8.46 7.00 1nvvR1 SER 39 HA -0.20 0.17 0.58 -0.75 4.49 4.28 1nvvR1 SER 39 HB2 -0.10 -0.11 0.20 -0.04 3.95 3.89 1nvvR1 SER 39 HB3 -0.22 0.08 0.08 -0.04 3.93 3.83 1nvvR1 TYR 40 H -0.50 -0.20 -0.63 -0.55 8.29 6.41 1nvvR1 TYR 40 HA -0.02 0.21 0.88 -0.75 4.56 4.88 1nvvR1 TYR 40 HB2 -0.02 -0.03 -0.06 -0.04 3.06 2.91 1nvvR1 TYR 40 HB3 -0.02 0.20 0.16 -0.04 2.98 3.28 1nvvR1 TYR 40 HD2 -0.01 0.07 -0.09 -0.04 7.15 7.08 1nvvR1 TYR 40 HE2 -0.01 0.02 0.01 -0.04 6.85 6.82 1nvvR1 ARG 41 H -0.06 -0.01 -0.01 -0.55 8.46 7.82 1nvvR1 ARG 41 HA 0.03 0.42 0.99 -0.75 4.34 5.04 1nvvR1 ARG 41 HB2 -0.01 0.01 0.10 -0.04 1.90 1.97 1nvvR1 ARG 41 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 1nvvR1 ARG 41 HG2 0.14 -0.18 -0.03 -0.04 1.67 1.56 1nvvR1 ARG 41 HG3 0.05 -0.00 0.01 -0.04 1.67 1.69 1nvvR1 ARG 41 HD2 0.03 0.04 -0.08 -0.04 3.22 3.17 1nvvR1 ARG 41 HD3 0.07 0.03 -0.08 -0.04 3.22 3.20 1nvvR1 LYS 42 H -0.00 0.28 0.18 -0.55 8.42 8.33 1nvvR1 LYS 42 HA -0.02 0.06 0.58 -0.75 4.32 4.19 1nvvR1 LYS 42 HB2 -0.05 0.16 -0.23 -0.04 1.87 1.70 1nvvR1 LYS 42 HB3 -0.04 -0.10 -0.03 -0.04 1.79 1.58 1nvvR1 LYS 42 HG2 -0.03 0.03 -0.10 -0.04 1.46 1.32 1nvvR1 LYS 42 HG3 0.00 -0.01 -0.34 -0.04 1.46 1.06 1nvvR1 LYS 42 HD2 -0.02 -0.10 0.13 -0.04 1.69 1.65 1nvvR1 LYS 42 HD3 -0.05 0.16 0.13 -0.04 1.68 1.88 1nvvR1 LYS 42 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1nvvR1 LYS 42 HE3 -0.02 -0.04 0.06 -0.04 2.99 2.95 1nvvR1 GLN 43 H -0.01 0.15 0.16 -0.55 8.47 8.23 1nvvR1 GLN 43 HA 0.00 0.20 0.86 -0.75 4.36 4.67 1nvvR1 GLN 43 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 1nvvR1 GLN 43 HB3 -0.00 -0.03 0.15 -0.04 2.02 2.10 1nvvR1 GLN 43 HG2 -0.00 -0.00 -0.20 -0.04 2.40 2.16 1nvvR1 GLN 43 HG3 -0.00 0.08 -0.06 -0.04 2.39 2.36 1nvvR1 GLN 43 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.86 1nvvR1 GLN 43 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.53 1nvvR1 VAL 44 H -0.00 0.70 0.45 -0.55 8.24 8.84 1nvvR1 VAL 44 HA 0.01 0.16 0.87 -0.75 4.13 4.42 1nvvR1 VAL 44 HB -0.00 -0.05 0.03 -0.04 2.12 2.05 1nvvR1 VAL 44 HG13 0.07 0.03 -0.36 -0.04 0.97 0.67 1nvvR1 VAL 44 HG23 -0.10 -0.00 -0.20 -0.04 0.95 0.61 1nvvR1 VAL 45 H -0.02 0.20 0.13 -0.55 8.24 8.00 1nvvR1 VAL 45 HA -0.04 0.28 0.81 -0.75 4.13 4.42 1nvvR1 VAL 45 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1nvvR1 VAL 45 HG13 -0.01 -0.03 -0.37 -0.04 0.97 0.52 1nvvR1 VAL 45 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 1nvvR1 ILE 46 H -0.09 0.88 0.14 -0.55 8.25 8.63 1nvvR1 ILE 46 HA -0.20 0.10 0.94 -0.75 4.18 4.27 1nvvR1 ILE 46 HB -0.17 0.10 0.07 -0.04 1.89 1.85 1nvvR1 ILE 46 HG12 -1.25 0.00 -0.13 -0.04 1.49 0.06 1nvvR1 ILE 46 HG13 -0.48 -0.08 -0.53 -0.04 1.21 0.08 1nvvR1 ILE 46 HG23 -0.15 0.00 -0.14 -0.04 0.93 0.59 1nvvR1 ILE 46 HD13 -0.38 0.01 -0.12 -0.04 0.88 0.35 1nvvR1 ASP 47 H -0.02 0.16 0.08 -0.55 8.40 8.07 1nvvR1 ASP 47 HA 0.00 0.02 0.31 -0.75 4.63 4.22 1nvvR1 ASP 47 HB2 -0.01 0.20 0.04 -0.04 2.71 2.89 1nvvR1 ASP 47 HB3 0.00 0.03 0.19 -0.04 2.70 2.87 1nvvR1 GLY 48 H -0.01 0.05 -0.26 -0.55 8.43 7.66 1nvvR1 GLY 48 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 1nvvR1 GLY 48 HA3 0.00 0.11 0.32 -0.51 4.01 3.93 1nvvR1 GLU 49 H -0.02 0.43 -0.80 -0.55 8.60 7.67 1nvvR1 GLU 49 HA 0.00 0.15 0.96 -0.75 4.29 4.64 1nvvR1 GLU 49 HB2 0.01 0.07 -0.02 -0.04 2.09 2.11 1nvvR1 GLU 49 HB3 0.01 0.01 0.07 -0.04 1.99 2.05 1nvvR1 GLU 49 HG2 0.03 0.07 -0.09 -0.04 2.34 2.30 1nvvR1 GLU 49 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1nvvR1 THR 50 H 0.00 0.17 0.14 -0.55 8.28 8.04 1nvvR1 THR 50 HA -0.01 0.16 0.77 -0.75 4.39 4.56 1nvvR1 THR 50 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 1nvvR1 THR 50 HG23 -0.00 0.00 -0.18 -0.04 1.22 1.00 1nvvR1 CYS 51 H 0.00 0.73 0.47 -0.55 8.50 9.15 1nvvR1 CYS 51 HA -0.00 0.17 0.84 -0.75 4.58 4.83 1nvvR1 CYS 51 HB2 0.12 0.10 0.06 -0.04 2.97 3.21 1nvvR1 CYS 51 HB3 0.15 0.01 -0.23 -0.04 2.97 2.86 1nvvR1 LEU 52 H -0.04 0.81 0.36 -0.55 8.37 8.96 1nvvR1 LEU 52 HA 0.01 0.14 1.03 -0.75 4.35 4.77 1nvvR1 LEU 52 HB2 -0.02 0.02 -0.07 -0.04 1.64 1.53 1nvvR1 LEU 52 HB3 -0.04 0.00 0.08 -0.04 1.64 1.65 1nvvR1 LEU 52 HG 0.00 0.04 -0.32 -0.04 1.64 1.32 1nvvR1 LEU 52 HD13 -0.00 0.00 -0.16 -0.04 0.93 0.73 1nvvR1 LEU 52 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1nvvR1 LEU 53 H 0.03 0.61 0.27 -0.55 8.37 8.73 1nvvR1 LEU 53 HA 0.10 0.14 0.89 -0.75 4.35 4.73 1nvvR1 LEU 53 HB2 0.01 0.20 0.20 -0.04 1.64 2.01 1nvvR1 LEU 53 HB3 -0.01 -0.02 -0.07 -0.04 1.64 1.51 1nvvR1 LEU 53 HG 0.08 -0.01 -0.08 -0.04 1.64 1.58 1nvvR1 LEU 53 HD13 0.11 0.01 -0.21 -0.04 0.93 0.80 1nvvR1 LEU 53 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 1nvvR1 ASP 54 H 0.05 0.79 0.33 -0.55 8.40 9.02 1nvvR1 ASP 54 HA 0.05 0.20 0.88 -0.75 4.63 5.00 1nvvR1 ASP 54 HB2 0.02 -0.03 -0.11 -0.04 2.71 2.55 1nvvR1 ASP 54 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1nvvR1 ILE 55 H 0.05 0.72 0.19 -0.55 8.25 8.67 1nvvR1 ILE 55 HA 0.04 0.22 0.94 -0.75 4.18 4.62 1nvvR1 ILE 55 HB 0.03 0.01 0.17 -0.04 1.89 2.06 1nvvR1 ILE 55 HG12 -0.07 0.14 -0.12 -0.04 1.49 1.41 1nvvR1 ILE 55 HG13 -0.22 -0.03 -0.08 -0.04 1.21 0.83 1nvvR1 ILE 55 HG23 0.08 -0.04 -0.21 -0.04 0.93 0.72 1nvvR1 ILE 55 HD13 -0.01 -0.01 -0.23 -0.04 0.88 0.59 1nvvR1 LEU 56 H 0.00 0.80 0.31 -0.55 8.37 8.93 1nvvR1 LEU 56 HA -0.07 0.08 0.66 -0.75 4.35 4.27 1nvvR1 LEU 56 HB2 -0.03 -0.05 0.17 -0.04 1.64 1.69 1nvvR1 LEU 56 HB3 -0.04 0.00 0.03 -0.04 1.64 1.59 1nvvR1 LEU 56 HG -0.03 0.10 -0.08 -0.04 1.64 1.60 1nvvR1 LEU 56 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.72 1nvvR1 LEU 56 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.53 1nvvR1 ASP 57 H -0.04 0.38 0.09 -0.55 8.40 8.29 1nvvR1 ASP 57 HA -0.03 0.12 0.94 -0.75 4.63 4.91 1nvvR1 ASP 57 HB2 0.04 0.04 -0.09 -0.04 2.71 2.66 1nvvR1 ASP 57 HB3 0.03 0.13 0.10 -0.04 2.70 2.92 1nvvR1 THR 58 H -0.11 0.23 0.02 -0.55 8.28 7.87 1nvvR1 THR 58 HA -0.15 0.31 0.90 -0.75 4.39 4.70 1nvvR1 THR 58 HB -0.32 -0.03 0.12 -0.04 4.32 4.05 1nvvR1 THR 58 HG23 -1.12 0.03 -0.17 -0.04 1.22 -0.07 1nvvR1 ALA 59 H -0.02 0.14 -0.26 -0.55 8.40 7.71 1nvvR1 ALA 59 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1nvvR1 ALA 59 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1nvvR1 GLY 60 H 0.04 0.01 0.21 -0.55 8.43 8.14 1nvvR1 GLY 60 HA2 0.05 -0.03 0.39 -0.51 4.01 3.91 1nvvR1 GLY 60 HA3 0.05 0.27 0.69 -0.51 4.01 4.51 1nvvR1 GLN 61 H 0.06 0.44 -0.16 -0.55 8.47 8.26 1nvvR1 GLN 61 HA 0.26 0.19 0.84 -0.75 4.36 4.89 1nvvR1 GLN 61 HB2 0.06 0.23 0.06 -0.04 2.15 2.47 1nvvR1 GLN 61 HB3 0.22 -0.05 0.16 -0.04 2.02 2.30 1nvvR1 GLN 61 HG2 0.10 -0.01 -0.08 -0.04 2.40 2.38 1nvvR1 GLN 61 HG3 0.04 0.05 -0.23 -0.04 2.39 2.21 1nvvR1 GLN 61 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.87 1nvvR1 GLN 61 HE22 -0.05 0.03 -0.06 -0.04 7.69 7.58 1nvvR1 GLU 62 H 0.09 -0.03 -0.14 -0.55 8.60 7.98 1nvvR1 GLU 62 HA 0.13 0.16 0.30 -0.75 4.29 4.13 1nvvR1 GLU 62 HB2 0.08 -0.04 0.06 -0.04 2.09 2.14 1nvvR1 GLU 62 HB3 0.10 0.05 0.03 -0.04 1.99 2.13 1nvvR1 GLU 62 HG2 0.07 0.01 -0.01 -0.04 2.34 2.37 1nvvR1 GLU 62 HG3 0.07 0.15 0.02 -0.04 2.34 2.54 1nvvR1 GLU 63 H 0.07 0.09 -0.35 -0.55 8.60 7.87 1nvvR1 GLU 63 HA 0.02 0.07 0.40 -0.75 4.29 4.02 1nvvR1 GLU 63 HB2 -0.13 0.05 -0.00 -0.04 2.09 1.96 1nvvR1 GLU 63 HB3 -0.10 0.03 0.08 -0.04 1.99 1.96 1nvvR1 GLU 63 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 1nvvR1 GLU 63 HG3 -0.03 0.06 0.02 -0.04 2.34 2.34 1nvvR1 TYR 64 H 0.24 0.49 -0.40 -0.55 8.29 8.07 1nvvR1 TYR 64 HA 0.04 0.07 0.57 -0.75 4.56 4.48 1nvvR1 TYR 64 HB2 0.11 0.22 0.21 -0.04 3.06 3.57 1nvvR1 TYR 64 HB3 0.07 -0.10 0.18 -0.04 2.98 3.08 1nvvR1 TYR 64 HD2 0.05 -0.01 0.06 -0.04 7.15 7.21 1nvvR1 TYR 64 HE2 0.03 0.02 0.00 -0.04 6.85 6.86 1nvvR1 SER 65 H 0.07 0.53 -0.15 -0.55 8.46 8.37 1nvvR1 SER 65 HA 0.12 0.10 0.34 -0.75 4.49 4.29 1nvvR1 SER 65 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 1nvvR1 SER 65 HB3 0.05 0.07 0.09 -0.04 3.93 4.11 1nvvR1 ALA 66 H 0.08 0.12 -0.19 -0.55 8.40 7.86 1nvvR1 ALA 66 HA 0.03 0.15 0.58 -0.75 4.34 4.35 1nvvR1 ALA 66 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1nvvR1 MET 67 H 0.10 0.37 -0.35 -0.55 8.47 8.04 1nvvR1 MET 67 HA -0.08 0.14 0.65 -0.75 4.52 4.48 1nvvR1 MET 67 HB2 0.08 0.21 0.07 -0.04 2.15 2.47 1nvvR1 MET 67 HB3 -0.38 -0.03 0.09 -0.04 2.03 1.67 1nvvR1 MET 67 HG2 -0.11 0.03 -0.02 -0.04 2.63 2.49 1nvvR1 MET 67 HG3 0.07 -0.09 -0.04 -0.04 2.56 2.46 1nvvR1 MET 67 HE3 -0.33 0.00 -0.00 -0.04 2.10 1.73 1nvvR1 ARG 68 H 0.09 0.29 -0.37 -0.55 8.46 7.92 1nvvR1 ARG 68 HA 0.22 0.03 0.31 -0.75 4.34 4.14 1nvvR1 ARG 68 HB2 0.12 0.13 0.15 -0.04 1.90 2.26 1nvvR1 ARG 68 HB3 0.08 0.01 0.05 -0.04 1.80 1.90 1nvvR1 ARG 68 HG2 0.15 0.02 -0.07 -0.04 1.67 1.73 1nvvR1 ARG 68 HG3 0.17 -0.02 -0.03 -0.04 1.67 1.74 1nvvR1 ARG 68 HD2 0.23 -0.06 -0.02 -0.04 3.22 3.32 1nvvR1 ARG 68 HD3 0.19 0.01 -0.02 -0.04 3.22 3.35 1nvvR1 ASP 69 H 0.03 0.18 -0.17 -0.55 8.40 7.89 1nvvR1 ASP 69 HA 0.04 0.09 0.33 -0.75 4.63 4.33 1nvvR1 ASP 69 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 1nvvR1 ASP 69 HB3 0.00 0.08 -0.01 -0.04 2.70 2.74 1nvvR1 GLN 70 H -0.04 0.11 -0.26 -0.55 8.47 7.74 1nvvR1 GLN 70 HA -0.01 0.08 0.40 -0.75 4.36 4.07 1nvvR1 GLN 70 HB2 -0.09 -0.02 0.08 -0.04 2.15 2.09 1nvvR1 GLN 70 HB3 -0.22 0.08 0.10 -0.04 2.02 1.94 1nvvR1 GLN 70 HG2 -0.12 0.03 -0.25 -0.04 2.40 2.02 1nvvR1 GLN 70 HG3 -0.07 0.01 0.01 -0.04 2.39 2.30 1nvvR1 GLN 70 HE21 -0.17 -0.03 -0.04 -0.04 6.97 6.70 1nvvR1 GLN 70 HE22 -0.16 0.02 -0.09 -0.04 7.69 7.41 1nvvR1 TYR 71 H -0.00 0.41 -0.12 -0.55 8.29 8.03 1nvvR1 TYR 71 HA 0.02 0.02 0.37 -0.75 4.56 4.21 1nvvR1 TYR 71 HB2 0.05 0.08 0.09 -0.04 3.06 3.23 1nvvR1 TYR 71 HB3 0.04 -0.05 -0.07 -0.04 2.98 2.86 1nvvR1 TYR 71 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1nvvR1 TYR 71 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.70 1nvvR1 MET 72 H 0.17 0.46 -0.27 -0.55 8.47 8.28 1nvvR1 MET 72 HA 0.29 0.03 0.49 -0.75 4.52 4.58 1nvvR1 MET 72 HB2 0.11 0.10 0.04 -0.04 2.15 2.36 1nvvR1 MET 72 HB3 0.18 0.00 -0.07 -0.04 2.03 2.11 1nvvR1 MET 72 HG2 0.22 -0.08 -0.09 -0.04 2.63 2.63 1nvvR1 MET 72 HG3 0.17 0.13 -0.04 -0.04 2.56 2.78 1nvvR1 MET 72 HE3 0.12 -0.02 -0.09 -0.04 2.10 2.07 1nvvR1 ARG 73 H 0.10 0.45 -0.05 -0.55 8.46 8.41 1nvvR1 ARG 73 HA 0.12 0.09 0.25 -0.75 4.34 4.04 1nvvR1 ARG 73 HB2 0.04 0.01 0.11 -0.04 1.90 2.03 1nvvR1 ARG 73 HB3 0.05 -0.01 0.09 -0.04 1.80 1.88 1nvvR1 ARG 73 HG2 0.04 -0.03 -0.14 -0.04 1.67 1.51 1nvvR1 ARG 73 HG3 0.04 0.12 0.08 -0.04 1.67 1.87 1nvvR1 ARG 73 HD2 0.02 -0.08 -0.01 -0.04 3.22 3.10 1nvvR1 ARG 73 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1nvvR1 THR 74 H 0.09 0.14 -0.47 -0.55 8.28 7.50 1nvvR1 THR 74 HA 0.04 0.10 0.49 -0.75 4.39 4.27 1nvvR1 THR 74 HB 0.04 -0.04 0.02 -0.04 4.32 4.30 1nvvR1 THR 74 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 1nvvR1 GLY 75 H 0.09 0.38 -0.24 -0.55 8.43 8.12 1nvvR1 GLY 75 HA2 -0.12 -0.04 0.44 -0.51 4.01 3.78 1nvvR1 GLY 75 HA3 -0.35 -0.04 0.27 -0.51 4.01 3.38 1nvvR1 GLU 76 H -0.15 0.60 0.46 -0.55 8.60 8.96 1nvvR1 GLU 76 HA 0.00 0.21 0.86 -0.75 4.29 4.61 1nvvR1 GLU 76 HB2 0.02 -0.07 0.17 -0.04 2.09 2.17 1nvvR1 GLU 76 HB3 0.02 -0.00 0.14 -0.04 1.99 2.11 1nvvR1 GLU 76 HG2 0.00 0.06 0.06 -0.04 2.34 2.42 1nvvR1 GLU 76 HG3 -0.01 0.06 0.11 -0.04 2.34 2.46 1nvvR1 GLY 77 H -0.31 0.22 0.34 -0.55 8.43 8.13 1nvvR1 GLY 77 HA2 0.04 0.43 0.82 -0.51 4.01 4.79 1nvvR1 GLY 77 HA3 -0.06 -0.08 0.23 -0.51 4.01 3.59 1nvvR1 PHE 78 H 0.20 0.55 0.28 -0.55 8.34 8.82 1nvvR1 PHE 78 HA 0.02 0.21 1.16 -0.75 4.62 5.26 1nvvR1 PHE 78 HB2 0.02 0.01 0.01 -0.04 3.15 3.14 1nvvR1 PHE 78 HB3 0.01 -0.06 -0.07 -0.04 3.06 2.90 1nvvR1 PHE 78 HD2 0.02 0.06 -0.17 -0.04 7.28 7.15 1nvvR1 PHE 78 HE2 0.03 0.05 -0.18 -0.04 7.38 7.24 1nvvR1 PHE 78 HZ 0.03 0.28 -0.11 -0.04 7.32 7.47 1nvvR1 LEU 79 H 0.05 0.69 0.34 -0.55 8.37 8.90 1nvvR1 LEU 79 HA -0.02 0.17 0.83 -0.75 4.35 4.58 1nvvR1 LEU 79 HB2 -0.10 0.05 0.06 -0.04 1.64 1.61 1nvvR1 LEU 79 HB3 -0.11 -0.11 0.03 -0.04 1.64 1.41 1nvvR1 LEU 79 HG -0.26 -0.01 -0.15 -0.04 1.64 1.18 1nvvR1 LEU 79 HD13 -0.20 0.06 -0.23 -0.04 0.93 0.52 1nvvR1 LEU 79 HD23 -0.92 -0.03 -0.20 -0.04 0.89 -0.30 1nvvR1 CYS 80 H 0.07 0.82 0.28 -0.55 8.50 9.12 1nvvR1 CYS 80 HA 0.02 0.14 0.84 -0.75 4.58 4.82 1nvvR1 CYS 80 HB2 0.14 0.05 0.20 -0.04 2.97 3.31 1nvvR1 CYS 80 HB3 0.12 -0.05 0.03 -0.04 2.97 3.03 1nvvR1 VAL 81 H -0.01 0.70 0.32 -0.55 8.24 8.70 1nvvR1 VAL 81 HA 0.05 0.29 1.00 -0.75 4.13 4.71 1nvvR1 VAL 81 HB -0.02 -0.08 -0.04 -0.04 2.12 1.94 1nvvR1 VAL 81 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.67 1nvvR1 VAL 81 HG23 -0.06 0.03 -0.19 -0.04 0.95 0.70 1nvvR1 PHE 82 H -0.14 0.67 0.44 -0.55 8.34 8.75 1nvvR1 PHE 82 HA 0.08 0.04 0.65 -0.75 4.62 4.64 1nvvR1 PHE 82 HB2 0.20 -0.13 -0.26 -0.04 3.15 2.92 1nvvR1 PHE 82 HB3 0.19 0.15 -0.25 -0.04 3.06 3.10 1nvvR1 PHE 82 HD2 0.18 0.11 -0.30 -0.04 7.28 7.23 1nvvR1 PHE 82 HE2 0.13 0.01 -0.23 -0.04 7.38 7.24 1nvvR1 PHE 82 HZ 0.00 -0.02 -0.13 -0.04 7.32 7.13 1nvvR1 ALA 83 H 0.28 0.13 0.18 -0.55 8.40 8.44 1nvvR1 ALA 83 HA -0.05 0.38 1.06 -0.75 4.34 4.97 1nvvR1 ALA 83 HB3 0.07 -0.02 0.16 -0.04 1.41 1.57 1nvvR1 ILE 84 H -0.06 0.58 0.22 -0.55 8.25 8.45 1nvvR1 ILE 84 HA 0.22 0.12 0.41 -0.75 4.18 4.18 1nvvR1 ILE 84 HB 0.04 0.08 0.14 -0.04 1.89 2.11 1nvvR1 ILE 84 HG12 -0.03 0.06 0.01 -0.04 1.49 1.49 1nvvR1 ILE 84 HG13 0.01 -0.01 -0.21 -0.04 1.21 0.96 1nvvR1 ILE 84 HG23 -0.06 0.03 -0.13 -0.04 0.93 0.72 1nvvR1 ILE 84 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 1nvvR1 ASN 85 H 0.05 0.07 -0.37 -0.55 8.53 7.74 1nvvR1 ASN 85 HA 0.03 0.05 0.97 -0.75 4.76 5.05 1nvvR1 ASN 85 HB2 0.02 0.16 0.08 -0.04 2.88 3.10 1nvvR1 ASN 85 HB3 0.02 0.03 -0.23 -0.04 2.79 2.57 1nvvR1 ASN 85 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1nvvR1 ASN 85 HD22 0.01 0.01 -0.10 -0.04 7.74 7.61 1nvvR1 ASN 86 H 0.12 0.51 -0.31 -0.55 8.53 8.30 1nvvR1 ASN 86 HA 0.07 0.20 0.86 -0.75 4.76 5.13 1nvvR1 ASN 86 HB2 0.08 0.08 -0.08 -0.04 2.88 2.92 1nvvR1 ASN 86 HB3 0.13 -0.05 0.23 -0.04 2.79 3.06 1nvvR1 ASN 86 HD21 0.06 0.04 0.03 -0.04 7.03 7.12 1nvvR1 ASN 86 HD22 0.06 0.09 0.03 -0.04 7.74 7.88 1nvvR1 THR 87 H 0.07 0.28 0.02 -0.55 8.28 8.09 1nvvR1 THR 87 HA 0.12 0.09 0.32 -0.75 4.39 4.17 1nvvR1 THR 87 HB 0.06 0.01 0.08 -0.04 4.32 4.42 1nvvR1 THR 87 HG23 0.09 0.02 -0.06 -0.04 1.22 1.23 1nvvR1 LYS 88 H 0.08 0.09 -0.21 -0.55 8.42 7.83 1nvvR1 LYS 88 HA 0.06 0.13 0.40 -0.75 4.32 4.16 1nvvR1 LYS 88 HB2 0.06 0.00 0.10 -0.04 1.87 1.99 1nvvR1 LYS 88 HB3 0.08 0.00 0.01 -0.04 1.79 1.84 1nvvR1 LYS 88 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 1nvvR1 LYS 88 HG3 0.04 0.04 -0.00 -0.04 1.46 1.49 1nvvR1 LYS 88 HD2 0.05 -0.02 -0.12 -0.04 1.69 1.56 1nvvR1 LYS 88 HD3 0.04 -0.04 0.10 -0.04 1.68 1.74 1nvvR1 LYS 88 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1nvvR1 LYS 88 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1nvvR1 SER 89 H 0.14 0.13 -0.14 -0.55 8.46 8.04 1nvvR1 SER 89 HA 0.17 0.04 0.41 -0.75 4.49 4.35 1nvvR1 SER 89 HB2 0.20 0.01 0.18 -0.04 3.95 4.30 1nvvR1 SER 89 HB3 0.15 0.02 0.13 -0.04 3.93 4.20 1nvvR1 PHE 90 H 0.24 0.28 -0.33 -0.55 8.34 7.97 1nvvR1 PHE 90 HA -0.32 0.06 0.46 -0.75 4.62 4.06 1nvvR1 PHE 90 HB2 -0.27 -0.02 0.02 -0.04 3.15 2.84 1nvvR1 PHE 90 HB3 -0.13 0.15 0.14 -0.04 3.06 3.18 1nvvR1 PHE 90 HD2 -1.02 0.01 -0.06 -0.04 7.28 6.17 1nvvR1 PHE 90 HE2 -0.33 0.02 -0.08 -0.04 7.38 6.95 1nvvR1 PHE 90 HZ -0.23 0.12 -0.24 -0.04 7.32 6.92 1nvvR1 GLU 91 H 0.06 0.52 -0.02 -0.55 8.60 8.61 1nvvR1 GLU 91 HA -0.26 0.06 0.48 -0.75 4.29 3.82 1nvvR1 GLU 91 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1nvvR1 GLU 91 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 1nvvR1 GLU 91 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 1nvvR1 GLU 91 HG3 0.08 0.26 0.14 -0.04 2.34 2.78 1nvvR1 ASP 92 H 0.04 0.34 -0.36 -0.55 8.40 7.88 1nvvR1 ASP 92 HA -0.03 0.06 0.47 -0.75 4.63 4.38 1nvvR1 ASP 92 HB2 0.22 0.11 0.08 -0.04 2.71 3.09 1nvvR1 ASP 92 HB3 0.05 -0.06 0.05 -0.04 2.70 2.70 1nvvR1 ILE 93 H -0.00 0.39 -0.44 -0.55 8.25 7.66 1nvvR1 ILE 93 HA 0.27 -0.02 0.30 -0.75 4.18 3.98 1nvvR1 ILE 93 HB -0.12 0.11 0.09 -0.04 1.89 1.92 1nvvR1 ILE 93 HG12 0.02 0.12 0.17 -0.04 1.49 1.76 1nvvR1 ILE 93 HG13 0.01 -0.05 -0.00 -0.04 1.21 1.13 1nvvR1 ILE 93 HG23 0.17 -0.00 -0.20 -0.04 0.93 0.85 1nvvR1 ILE 93 HD13 0.26 -0.03 -0.20 -0.04 0.88 0.87 1nvvR1 HIS 94 H 0.07 0.25 -0.24 -0.55 8.41 7.94 1nvvR1 HIS 94 HA -0.02 0.08 0.35 -0.75 4.63 4.29 1nvvR1 HIS 94 HB2 -0.00 0.03 0.10 -0.04 3.26 3.34 1nvvR1 HIS 94 HB3 -0.05 0.02 0.09 -0.04 3.20 3.21 1nvvR1 HIS 94 HD2 -0.03 -0.01 -0.04 -0.04 6.97 6.84 1nvvR1 HIS 94 HE1 0.01 0.05 -0.02 -0.04 7.75 7.74 1nvvR1 GLN 95 H -0.09 0.21 -0.19 -0.55 8.47 7.86 1nvvR1 GLN 95 HA -0.32 0.06 0.45 -0.75 4.36 3.80 1nvvR1 GLN 95 HB2 -0.26 0.08 0.10 -0.04 2.15 2.03 1nvvR1 GLN 95 HB3 -0.25 -0.01 0.01 -0.04 2.02 1.72 1nvvR1 GLN 95 HG2 -0.12 0.00 0.03 -0.04 2.40 2.28 1nvvR1 GLN 95 HG3 -0.14 -0.00 0.02 -0.04 2.39 2.23 1nvvR1 GLN 95 HE21 -0.28 0.04 -0.06 -0.04 6.97 6.62 1nvvR1 GLN 95 HE22 -0.15 -0.02 -0.08 -0.04 7.69 7.40 1nvvR1 TYR 96 H -0.07 0.41 -0.20 -0.55 8.29 7.88 1nvvR1 TYR 96 HA -0.05 -0.00 0.41 -0.75 4.56 4.16 1nvvR1 TYR 96 HB2 -0.01 0.15 0.13 -0.04 3.06 3.28 1nvvR1 TYR 96 HB3 -0.01 -0.01 -0.07 -0.04 2.98 2.85 1nvvR1 TYR 96 HD2 0.02 0.05 -0.16 -0.04 7.15 7.02 1nvvR1 TYR 96 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 1nvvR1 ARG 97 H -0.02 0.56 -0.12 -0.55 8.46 8.32 1nvvR1 ARG 97 HA -0.12 0.03 0.33 -0.75 4.34 3.83 1nvvR1 ARG 97 HB2 -0.20 -0.03 0.03 -0.04 1.90 1.66 1nvvR1 ARG 97 HB3 -0.26 0.13 0.13 -0.04 1.80 1.77 1nvvR1 ARG 97 HG2 -0.27 0.00 -0.25 -0.04 1.67 1.12 1nvvR1 ARG 97 HG3 -0.22 0.00 -0.03 -0.04 1.67 1.39 1nvvR1 ARG 97 HD2 -0.64 -0.01 -0.06 -0.04 3.22 2.47 1nvvR1 ARG 97 HD3 -1.39 -0.05 -0.04 -0.04 3.22 1.69 1nvvR1 GLU 98 H -0.21 0.45 -0.12 -0.55 8.60 8.17 1nvvR1 GLU 98 HA -0.15 0.07 0.44 -0.75 4.29 3.89 1nvvR1 GLU 98 HB2 -0.24 0.04 0.15 -0.04 2.09 2.00 1nvvR1 GLU 98 HB3 -0.16 -0.04 0.01 -0.04 1.99 1.75 1nvvR1 GLU 98 HG2 -0.52 0.20 0.04 -0.04 2.34 2.02 1nvvR1 GLU 98 HG3 -0.37 -0.06 -0.01 -0.04 2.34 1.85 1nvvR1 GLN 99 H -0.12 0.61 -0.16 -0.55 8.47 8.25 1nvvR1 GLN 99 HA -0.08 -0.01 0.41 -0.75 4.36 3.93 1nvvR1 GLN 99 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 1nvvR1 GLN 99 HB3 -0.03 0.13 0.14 -0.04 2.02 2.22 1nvvR1 GLN 99 HG2 -0.01 0.04 -0.26 -0.04 2.40 2.12 1nvvR1 GLN 99 HG3 -0.03 -0.04 0.03 -0.04 2.39 2.31 1nvvR1 GLN 99 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 1nvvR1 GLN 99 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1nvvR1 ILE 100 H -0.13 0.50 -0.24 -0.55 8.25 7.84 1nvvR1 ILE 100 HA -0.25 -0.00 0.37 -0.75 4.18 3.55 1nvvR1 ILE 100 HB -0.27 0.12 0.11 -0.04 1.89 1.81 1nvvR1 ILE 100 HG12 -0.50 -0.04 -0.07 -0.04 1.49 0.84 1nvvR1 ILE 100 HG13 -0.14 0.16 0.00 -0.04 1.21 1.19 1nvvR1 ILE 100 HG23 -0.88 0.01 -0.22 -0.04 0.93 -0.20 1nvvR1 ILE 100 HD13 -0.21 -0.04 -0.18 -0.04 0.88 0.41 1nvvR1 LYS 101 H -0.14 0.52 -0.12 -0.55 8.42 8.13 1nvvR1 LYS 101 HA -0.08 0.10 0.39 -0.75 4.32 3.97 1nvvR1 LYS 101 HB2 -0.09 0.04 0.18 -0.04 1.87 1.95 1nvvR1 LYS 101 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.69 1nvvR1 LYS 101 HG2 -0.05 0.05 0.06 -0.04 1.46 1.47 1nvvR1 LYS 101 HG3 -0.11 -0.00 0.03 -0.04 1.46 1.34 1nvvR1 LYS 101 HD2 -0.09 0.01 -0.04 -0.04 1.69 1.53 1nvvR1 LYS 101 HD3 -0.11 -0.06 -0.10 -0.04 1.68 1.36 1nvvR1 LYS 101 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 1nvvR1 LYS 101 HE3 -0.03 0.01 0.08 -0.04 2.99 3.01 1nvvR1 ARG 102 H -0.08 0.43 -0.26 -0.55 8.46 8.01 1nvvR1 ARG 102 HA -0.04 0.03 0.49 -0.75 4.34 4.07 1nvvR1 ARG 102 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.87 1nvvR1 ARG 102 HB3 -0.05 0.06 0.17 -0.04 1.80 1.94 1nvvR1 ARG 102 HG2 -0.03 0.02 -0.23 -0.04 1.67 1.39 1nvvR1 ARG 102 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1nvvR1 ARG 102 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1nvvR1 ARG 102 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1nvvR1 VAL 103 H -0.06 0.59 -0.02 -0.55 8.24 8.21 1nvvR1 VAL 103 HA -0.01 0.01 0.45 -0.75 4.13 3.82 1nvvR1 VAL 103 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1nvvR1 VAL 103 HG13 -0.01 0.02 0.07 -0.04 0.97 1.02 1nvvR1 VAL 103 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.84 1nvvR1 LYS 104 H -0.05 0.49 -0.25 -0.55 8.42 8.06 1nvvR1 LYS 104 HA 0.03 0.13 0.60 -0.75 4.32 4.33 1nvvR1 LYS 104 HB2 -0.02 0.00 -0.02 -0.04 1.87 1.79 1nvvR1 LYS 104 HB3 0.05 -0.03 0.06 -0.04 1.79 1.82 1nvvR1 LYS 104 HG2 -0.09 0.05 -0.03 -0.04 1.46 1.35 1nvvR1 LYS 104 HG3 0.06 -0.06 -0.09 -0.04 1.46 1.33 1nvvR1 LYS 104 HD2 0.11 -0.05 -0.12 -0.04 1.69 1.59 1nvvR1 LYS 104 HD3 0.37 0.06 -0.09 -0.04 1.68 1.97 1nvvR1 LYS 104 HE2 0.21 -0.02 0.03 -0.04 2.99 3.17 1nvvR1 LYS 104 HE3 0.09 -0.10 0.06 -0.04 2.99 3.00 1nvvR1 ASP 105 H -0.01 0.21 -0.59 -0.55 8.40 7.46 1nvvR1 ASP 105 HA -0.01 0.00 0.33 -0.75 4.63 4.20 1nvvR1 ASP 105 HB2 0.00 0.02 -0.06 -0.04 2.71 2.63 1nvvR1 ASP 105 HB3 0.01 0.12 -0.08 -0.04 2.70 2.70 1nvvR1 SER 106 H -0.01 0.50 -0.05 -0.55 8.46 8.36 1nvvR1 SER 106 HA 0.02 0.07 0.71 -0.75 4.49 4.53 1nvvR1 SER 106 HB2 0.04 0.19 -0.16 -0.04 3.95 3.98 1nvvR1 SER 106 HB3 0.04 0.02 -0.21 -0.04 3.93 3.74 1nvvR1 ASP 107 H 0.02 0.17 0.12 -0.55 8.40 8.16 1nvvR1 ASP 107 HA -0.01 0.17 0.73 -0.75 4.63 4.76 1nvvR1 ASP 107 HB2 0.01 -0.02 0.03 -0.04 2.71 2.68 1nvvR1 ASP 107 HB3 0.01 0.02 0.03 -0.04 2.70 2.73 1nvvR1 ASP 108 H 0.05 0.07 -0.25 -0.55 8.40 7.72 1nvvR1 ASP 108 HA 0.04 0.23 0.80 -0.75 4.63 4.94 1nvvR1 ASP 108 HB2 0.01 0.07 0.07 -0.04 2.71 2.81 1nvvR1 ASP 108 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 1nvvR1 VAL 109 H 0.05 0.17 -0.14 -0.55 8.24 7.77 1nvvR1 VAL 109 HA 0.15 0.27 0.85 -0.75 4.13 4.64 1nvvR1 VAL 109 HB -0.01 -0.08 -0.09 -0.04 2.12 1.90 1nvvR1 VAL 109 HG13 0.16 0.04 -0.24 -0.04 0.97 0.89 1nvvR1 VAL 109 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1nvvR1 PRO 110 HA 0.13 0.04 0.41 -0.51 4.44 4.52 1nvvR1 PRO 110 HB2 0.09 -0.05 0.24 -0.04 2.28 2.53 1nvvR1 PRO 110 HB3 0.09 -0.03 -0.10 -0.04 2.02 1.94 1nvvR1 PRO 110 HG2 0.02 0.07 0.16 -0.04 2.03 2.24 1nvvR1 PRO 110 HG3 0.24 0.07 0.07 -0.04 2.03 2.37 1nvvR1 PRO 110 HD2 0.13 0.23 0.27 -0.04 3.68 4.28 1nvvR1 PRO 110 HD3 0.16 0.21 0.31 -0.04 3.65 4.29 1nvvR1 MET 111 H 0.11 0.30 0.30 -0.55 8.47 8.62 1nvvR1 MET 111 HA 0.13 0.05 0.60 -0.75 4.52 4.55 1nvvR1 MET 111 HB2 0.14 -0.04 0.11 -0.04 2.15 2.32 1nvvR1 MET 111 HB3 0.18 0.07 -0.15 -0.04 2.03 2.09 1nvvR1 MET 111 HG2 0.07 0.19 -0.06 -0.04 2.63 2.79 1nvvR1 MET 111 HG3 0.09 -0.07 -0.25 -0.04 2.56 2.29 1nvvR1 MET 111 HE3 -0.07 0.03 -0.12 -0.04 2.10 1.90 1nvvR1 VAL 112 H 0.08 0.54 0.39 -0.55 8.24 8.70 1nvvR1 VAL 112 HA 0.09 0.25 0.87 -0.75 4.13 4.59 1nvvR1 VAL 112 HB -0.02 -0.07 0.03 -0.04 2.12 2.01 1nvvR1 VAL 112 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.63 1nvvR1 VAL 112 HG23 0.02 0.00 -0.27 -0.04 0.95 0.66 1nvvR1 LEU 113 H 0.17 0.71 0.26 -0.55 8.37 8.97 1nvvR1 LEU 113 HA 0.22 0.20 0.90 -0.75 4.35 4.92 1nvvR1 LEU 113 HB2 0.28 0.04 0.03 -0.04 1.64 1.95 1nvvR1 LEU 113 HB3 0.39 0.04 0.21 -0.04 1.64 2.24 1nvvR1 LEU 113 HG 0.74 -0.11 -0.27 -0.04 1.64 1.97 1nvvR1 LEU 113 HD13 0.40 0.06 0.00 -0.04 0.93 1.35 1nvvR1 LEU 113 HD23 0.22 -0.01 -0.06 -0.04 0.89 1.00 1nvvR1 VAL 114 H 0.16 0.86 0.30 -0.55 8.24 9.00 1nvvR1 VAL 114 HA -0.12 0.37 1.19 -0.75 4.13 4.81 1nvvR1 VAL 114 HB -0.09 -0.08 -0.05 -0.04 2.12 1.86 1nvvR1 VAL 114 HG13 -0.19 -0.02 -0.30 -0.04 0.97 0.43 1nvvR1 VAL 114 HG23 -0.14 0.02 -0.31 -0.04 0.95 0.47 1nvvR1 GLY 115 H -0.29 0.59 0.27 -0.55 8.43 8.45 1nvvR1 GLY 115 HA2 -1.43 0.15 0.88 -0.51 4.01 3.10 1nvvR1 GLY 115 HA3 -0.36 -0.03 0.31 -0.51 4.01 3.43 1nvvR1 ASN 116 H -0.41 0.71 0.39 -0.55 8.53 8.68 1nvvR1 ASN 116 HA -0.15 0.25 1.15 -0.75 4.76 5.25 1nvvR1 ASN 116 HB2 -0.14 -0.00 -0.11 -0.04 2.88 2.59 1nvvR1 ASN 116 HB3 -0.11 0.14 0.11 -0.04 2.79 2.88 1nvvR1 ASN 116 HD21 -0.03 -0.10 -0.12 -0.04 7.03 6.73 1nvvR1 ASN 116 HD22 -0.04 0.30 -0.08 -0.04 7.74 7.88 1nvvR1 LYS 117 H -0.08 0.72 0.37 -0.55 8.42 8.87 1nvvR1 LYS 117 HA -0.04 -0.04 0.77 -0.75 4.32 4.26 1nvvR1 LYS 117 HB2 -0.04 0.03 0.13 -0.04 1.87 1.94 1nvvR1 LYS 117 HB3 -0.04 -0.02 0.31 -0.04 1.79 2.00 1nvvR1 LYS 117 HG2 -0.02 0.06 -0.10 -0.04 1.46 1.36 1nvvR1 LYS 117 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1nvvR1 LYS 117 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1nvvR1 LYS 117 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.57 1nvvR1 LYS 117 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1nvvR1 LYS 117 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1nvvR1 CYS 118 H -0.02 0.08 0.15 -0.55 8.50 8.17 1nvvR1 CYS 118 HA -0.02 0.09 0.61 -0.75 4.58 4.50 1nvvR1 CYS 118 HB2 0.00 -0.03 0.04 -0.04 2.97 2.94 1nvvR1 CYS 118 HB3 0.00 0.01 -0.03 -0.04 2.97 2.91 1nvvR1 ASP 119 H -0.01 0.04 0.03 -0.55 8.40 7.92 1nvvR1 ASP 119 HA -0.01 0.24 0.60 -0.75 4.63 4.71 1nvvR1 ASP 119 HB2 0.00 -0.12 0.23 -0.04 2.71 2.78 1nvvR1 ASP 119 HB3 0.00 0.14 -0.12 -0.04 2.70 2.69 1nvvR1 LEU 120 H -0.00 0.14 0.14 -0.55 8.37 8.10 1nvvR1 LEU 120 HA -0.00 0.23 0.77 -0.75 4.35 4.59 1nvvR1 LEU 120 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 1nvvR1 LEU 120 HB3 -0.00 0.05 0.13 -0.04 1.64 1.77 1nvvR1 LEU 120 HG -0.00 0.04 0.00 -0.04 1.64 1.64 1nvvR1 LEU 120 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.84 1nvvR1 LEU 120 HD23 -0.00 -0.05 -0.06 -0.04 0.89 0.73 1nvvR1 ALA 121 H 0.00 -0.11 -0.14 -0.55 8.40 7.61 1nvvR1 ALA 121 HA 0.01 0.08 0.36 -0.75 4.34 4.03 1nvvR1 ALA 121 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1nvvR1 ALA 122 H 0.01 0.08 0.14 -0.55 8.40 8.09 1nvvR1 ALA 122 HA 0.00 0.10 0.52 -0.75 4.34 4.21 1nvvR1 ALA 122 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1nvvR1 ARG 123 H 0.00 0.13 0.15 -0.55 8.46 8.20 1nvvR1 ARG 123 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 1nvvR1 ARG 123 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 1nvvR1 ARG 123 HB3 -0.00 -0.00 0.12 -0.04 1.80 1.88 1nvvR1 ARG 123 HG2 -0.01 -0.06 -0.54 -0.04 1.67 1.02 1nvvR1 ARG 123 HG3 0.01 0.06 -0.02 -0.04 1.67 1.68 1nvvR1 ARG 123 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1nvvR1 ARG 123 HD3 -0.01 -0.08 -0.11 -0.04 3.22 2.99 1nvvR1 THR 124 H 0.01 0.52 0.50 -0.55 8.28 8.77 1nvvR1 THR 124 HA -0.01 0.24 0.96 -0.75 4.39 4.83 1nvvR1 THR 124 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1nvvR1 THR 124 HG23 0.01 0.05 -0.11 -0.04 1.22 1.14 1nvvR1 VAL 125 H -0.01 0.43 0.18 -0.55 8.24 8.29 1nvvR1 VAL 125 HA -0.19 0.18 0.95 -0.75 4.13 4.31 1nvvR1 VAL 125 HB -0.01 -0.05 0.13 -0.04 2.12 2.15 1nvvR1 VAL 125 HG13 -0.96 0.03 -0.13 -0.04 0.97 -0.13 1nvvR1 VAL 125 HG23 -0.20 -0.01 -0.20 -0.04 0.95 0.50 1nvvR1 GLU 126 H -0.11 0.17 0.04 -0.55 8.60 8.15 1nvvR1 GLU 126 HA -0.03 0.16 0.54 -0.75 4.29 4.21 1nvvR1 GLU 126 HB2 -0.06 -0.03 0.09 -0.04 2.09 2.04 1nvvR1 GLU 126 HB3 -0.03 -0.07 0.09 -0.04 1.99 1.94 1nvvR1 GLU 126 HG2 -0.04 0.06 -0.06 -0.04 2.34 2.26 1nvvR1 GLU 126 HG3 -0.03 0.06 0.00 -0.04 2.34 2.34 1nvvR1 SER 127 H 0.00 0.21 0.16 -0.55 8.46 8.28 1nvvR1 SER 127 HA 0.03 0.10 0.37 -0.75 4.49 4.23 1nvvR1 SER 127 HB2 0.04 0.00 0.11 -0.04 3.95 4.05 1nvvR1 SER 127 HB3 0.11 0.07 0.02 -0.04 3.93 4.09 1nvvR1 ARG 128 H -0.03 0.09 -0.18 -0.55 8.46 7.79 1nvvR1 ARG 128 HA -0.04 0.12 0.37 -0.75 4.34 4.04 1nvvR1 ARG 128 HB2 -0.02 0.02 0.07 -0.04 1.90 1.93 1nvvR1 ARG 128 HB3 -0.04 -0.02 0.02 -0.04 1.80 1.72 1nvvR1 ARG 128 HG2 -0.02 0.05 -0.02 -0.04 1.67 1.64 1nvvR1 ARG 128 HG3 -0.03 0.02 -0.14 -0.04 1.67 1.48 1nvvR1 ARG 128 HD2 -0.03 -0.08 0.13 -0.04 3.22 3.21 1nvvR1 ARG 128 HD3 -0.01 0.01 0.02 -0.04 3.22 3.19 1nvvR1 GLN 129 H -0.10 0.14 -0.32 -0.55 8.47 7.64 1nvvR1 GLN 129 HA -0.05 0.10 0.41 -0.75 4.36 4.07 1nvvR1 GLN 129 HB2 -0.28 0.10 0.08 -0.04 2.15 2.00 1nvvR1 GLN 129 HB3 -0.09 0.04 -0.01 -0.04 2.02 1.91 1nvvR1 GLN 129 HG2 -0.04 0.07 0.03 -0.04 2.40 2.42 1nvvR1 GLN 129 HG3 -0.08 -0.10 0.04 -0.04 2.39 2.21 1nvvR1 GLN 129 HE21 -0.05 0.06 0.07 -0.04 6.97 7.00 1nvvR1 GLN 129 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1nvvR1 ALA 130 H -0.25 0.32 -0.20 -0.55 8.40 7.72 1nvvR1 ALA 130 HA -0.05 0.06 0.42 -0.75 4.34 4.01 1nvvR1 ALA 130 HB3 -0.68 0.02 0.00 -0.04 1.41 0.72 1nvvR1 GLN 131 H -0.23 0.62 -0.06 -0.55 8.47 8.25 1nvvR1 GLN 131 HA -0.08 0.05 0.43 -0.75 4.36 4.00 1nvvR1 GLN 131 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 1nvvR1 GLN 131 HB3 0.01 0.01 0.04 -0.04 2.02 2.05 1nvvR1 GLN 131 HG2 0.02 -0.08 0.00 -0.04 2.40 2.30 1nvvR1 GLN 131 HG3 -0.01 0.11 -0.12 -0.04 2.39 2.33 1nvvR1 GLN 131 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 1nvvR1 GLN 131 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 1nvvR1 ASP 132 H -0.08 0.42 -0.30 -0.55 8.40 7.90 1nvvR1 ASP 132 HA -0.05 0.06 0.46 -0.75 4.63 4.34 1nvvR1 ASP 132 HB2 -0.05 0.08 0.17 -0.04 2.71 2.86 1nvvR1 ASP 132 HB3 -0.06 -0.02 -0.00 -0.04 2.70 2.58 1nvvR1 LEU 133 H -0.08 0.46 -0.10 -0.55 8.37 8.10 1nvvR1 LEU 133 HA -0.31 0.04 0.42 -0.75 4.35 3.74 1nvvR1 LEU 133 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.60 1nvvR1 LEU 133 HB3 -0.05 0.05 0.14 -0.04 1.64 1.74 1nvvR1 LEU 133 HG -0.57 0.04 -0.23 -0.04 1.64 0.84 1nvvR1 LEU 133 HD13 -0.40 -0.01 0.00 -0.04 0.93 0.48 1nvvR1 LEU 133 HD23 -0.25 -0.02 -0.07 -0.04 0.89 0.51 1nvvR1 ALA 134 H -0.08 0.63 -0.12 -0.55 8.40 8.28 1nvvR1 ALA 134 HA 0.07 -0.00 0.33 -0.75 4.34 3.98 1nvvR1 ALA 134 HB3 0.11 0.07 -0.01 -0.04 1.41 1.55 1nvvR1 ARG 135 H -0.04 0.48 -0.23 -0.55 8.46 8.11 1nvvR1 ARG 135 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1nvvR1 ARG 135 HB2 -0.01 0.00 0.14 -0.04 1.90 2.00 1nvvR1 ARG 135 HB3 -0.04 0.06 0.18 -0.04 1.80 1.96 1nvvR1 ARG 135 HG2 -0.02 0.01 -0.17 -0.04 1.67 1.46 1nvvR1 ARG 135 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 1nvvR1 ARG 135 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1nvvR1 ARG 135 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1nvvR1 SER 136 H -0.15 0.50 -0.18 -0.55 8.46 8.09 1nvvR1 SER 136 HA -0.05 0.00 0.43 -0.75 4.49 4.11 1nvvR1 SER 136 HB2 -0.13 -0.08 0.09 -0.04 3.95 3.79 1nvvR1 SER 136 HB3 -0.17 -0.01 0.13 -0.04 3.93 3.85 1nvvR1 TYR 137 H -0.11 0.34 -0.35 -0.55 8.29 7.62 1nvvR1 TYR 137 HA 0.02 0.13 0.80 -0.75 4.56 4.75 1nvvR1 TYR 137 HB2 0.04 0.03 0.01 -0.04 3.06 3.10 1nvvR1 TYR 137 HB3 0.04 -0.01 0.06 -0.04 2.98 3.02 1nvvR1 TYR 137 HD2 0.03 0.04 -0.13 -0.04 7.15 7.05 1nvvR1 TYR 137 HE2 -0.01 -0.07 -0.10 -0.04 6.85 6.62 1nvvR1 GLY 138 H 0.07 0.26 -0.19 -0.55 8.43 8.03 1nvvR1 GLY 138 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 1nvvR1 GLY 138 HA3 0.07 0.06 0.54 -0.51 4.01 4.18 1nvvR1 ILE 139 H 0.12 0.48 0.07 -0.55 8.25 8.37 1nvvR1 ILE 139 HA 0.09 0.26 1.02 -0.75 4.18 4.79 1nvvR1 ILE 139 HB 0.12 0.19 0.12 -0.04 1.89 2.28 1nvvR1 ILE 139 HG12 0.24 0.02 -0.04 -0.04 1.49 1.67 1nvvR1 ILE 139 HG13 0.18 -0.06 -0.23 -0.04 1.21 1.06 1nvvR1 ILE 139 HG23 0.11 0.01 -0.29 -0.04 0.93 0.72 1nvvR1 ILE 139 HD13 0.23 -0.05 -0.22 -0.04 0.88 0.80 1nvvR1 PRO 140 HA 0.09 0.04 0.49 -0.51 4.44 4.55 1nvvR1 PRO 140 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.22 1nvvR1 PRO 140 HB3 0.04 -0.00 0.05 -0.04 2.02 2.07 1nvvR1 PRO 140 HG2 0.04 0.07 0.04 -0.04 2.03 2.14 1nvvR1 PRO 140 HG3 0.05 0.04 0.03 -0.04 2.03 2.12 1nvvR1 PRO 140 HD2 0.08 0.27 0.34 -0.04 3.68 4.32 1nvvR1 PRO 140 HD3 0.07 0.24 0.27 -0.04 3.65 4.18 1nvvR1 TYR 141 H 0.15 0.19 0.19 -0.55 8.29 8.27 1nvvR1 TYR 141 HA 0.08 0.30 1.03 -0.75 4.56 5.21 1nvvR1 TYR 141 HB2 0.08 0.07 -0.05 -0.04 3.06 3.13 1nvvR1 TYR 141 HB3 0.05 -0.04 0.10 -0.04 2.98 3.05 1nvvR1 TYR 141 HD2 0.11 0.07 -0.10 -0.04 7.15 7.18 1nvvR1 TYR 141 HE2 0.15 -0.06 -0.17 -0.04 6.85 6.73 1nvvR1 ILE 142 H -0.36 0.75 0.31 -0.55 8.25 8.40 1nvvR1 ILE 142 HA -0.35 0.15 0.95 -0.75 4.18 4.18 1nvvR1 ILE 142 HB -0.19 -0.02 -0.02 -0.04 1.89 1.62 1nvvR1 ILE 142 HG12 -0.10 0.09 -0.19 -0.04 1.49 1.25 1nvvR1 ILE 142 HG13 -0.08 -0.03 -0.49 -0.04 1.21 0.57 1nvvR1 ILE 142 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.50 1nvvR1 ILE 142 HD13 -0.07 -0.03 -0.25 -0.04 0.88 0.49 1nvvR1 GLU 143 H -0.32 0.19 0.16 -0.55 8.60 8.07 1nvvR1 GLU 143 HA -0.31 0.24 1.07 -0.75 4.29 4.53 1nvvR1 GLU 143 HB2 -0.19 -0.03 0.09 -0.04 2.09 1.92 1nvvR1 GLU 143 HB3 -0.11 0.00 0.01 -0.04 1.99 1.85 1nvvR1 GLU 143 HG2 -0.07 0.07 0.05 -0.04 2.34 2.35 1nvvR1 GLU 143 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 1nvvR1 THR 144 H -0.17 0.68 0.41 -0.55 8.28 8.66 1nvvR1 THR 144 HA -0.10 0.32 0.97 -0.75 4.39 4.83 1nvvR1 THR 144 HB -0.08 -0.07 -0.06 -0.04 4.32 4.07 1nvvR1 THR 144 HG23 -0.13 -0.01 -0.45 -0.04 1.22 0.58 1nvvR1 SER 145 H -0.07 0.63 0.08 -0.55 8.46 8.56 1nvvR1 SER 145 HA -0.05 0.22 0.83 -0.75 4.49 4.73 1nvvR1 SER 145 HB2 -0.05 0.09 -0.04 -0.04 3.95 3.91 1nvvR1 SER 145 HB3 -0.05 -0.06 0.18 -0.04 3.93 3.96 1nvvR1 ALA 146 H -0.05 0.21 -0.01 -0.55 8.40 8.01 1nvvR1 ALA 146 HA -0.03 0.07 0.34 -0.75 4.34 3.96 1nvvR1 ALA 146 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.31 1nvvR1 LYS 147 H -0.03 0.12 -0.18 -0.55 8.42 7.77 1nvvR1 LYS 147 HA -0.03 0.09 0.37 -0.75 4.32 4.00 1nvvR1 LYS 147 HB2 -0.02 0.03 0.10 -0.04 1.87 1.93 1nvvR1 LYS 147 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 1nvvR1 LYS 147 HG2 -0.02 0.05 -0.29 -0.04 1.46 1.15 1nvvR1 LYS 147 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1nvvR1 LYS 147 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1nvvR1 LYS 147 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.52 1nvvR1 LYS 147 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1nvvR1 LYS 147 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1nvvR1 THR 148 H -0.04 0.11 -0.28 -0.55 8.28 7.52 1nvvR1 THR 148 HA -0.04 0.24 0.80 -0.75 4.39 4.63 1nvvR1 THR 148 HB -0.04 0.03 0.13 -0.04 4.32 4.41 1nvvR1 THR 148 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.07 1nvvR1 ARG 149 H -0.06 0.33 -0.35 -0.55 8.46 7.83 1nvvR1 ARG 149 HA -0.08 -0.02 0.29 -0.75 4.34 3.77 1nvvR1 ARG 149 HB2 -0.12 0.18 -0.10 -0.04 1.90 1.82 1nvvR1 ARG 149 HB3 -0.16 -0.08 0.22 -0.04 1.80 1.73 1nvvR1 ARG 149 HG2 -0.16 0.01 0.03 -0.04 1.67 1.50 1nvvR1 ARG 149 HG3 -0.13 0.05 -0.19 -0.04 1.67 1.36 1nvvR1 ARG 149 HD2 -0.43 0.04 -0.01 -0.04 3.22 2.77 1nvvR1 ARG 149 HD3 -0.27 -0.01 -0.04 -0.04 3.22 2.86 1nvvR1 GLN 150 H -0.06 0.31 -0.16 -0.55 8.47 8.02 1nvvR1 GLN 150 HA -0.06 0.23 1.00 -0.75 4.36 4.77 1nvvR1 GLN 150 HB2 -0.05 -0.10 0.07 -0.04 2.15 2.02 1nvvR1 GLN 150 HB3 -0.05 0.03 0.00 -0.04 2.02 1.96 1nvvR1 GLN 150 HG2 -0.04 0.06 -0.04 -0.04 2.40 2.33 1nvvR1 GLN 150 HG3 -0.05 0.16 -0.21 -0.04 2.39 2.25 1nvvR1 GLN 150 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.88 1nvvR1 GLN 150 HE22 -0.04 -0.06 -0.02 -0.04 7.69 7.54 1nvvR1 GLY 151 H -0.07 0.25 0.14 -0.55 8.43 8.20 1nvvR1 GLY 151 HA2 -0.08 0.03 0.34 -0.51 4.01 3.78 1nvvR1 GLY 151 HA3 -0.09 0.30 0.44 -0.51 4.01 4.15 1nvvR1 VAL 152 H -0.06 0.17 -0.69 -0.55 8.24 7.11 1nvvR1 VAL 152 HA 0.00 0.06 0.26 -0.75 4.13 3.70 1nvvR1 VAL 152 HB -0.03 0.04 -0.06 -0.04 2.12 2.03 1nvvR1 VAL 152 HG13 0.13 0.02 -0.23 -0.04 0.97 0.85 1nvvR1 VAL 152 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.70 1nvvR1 GLU 153 H -0.11 0.17 -0.10 -0.55 8.60 8.02 1nvvR1 GLU 153 HA -0.21 0.13 0.34 -0.75 4.29 3.79 1nvvR1 GLU 153 HB2 -0.26 -0.05 0.06 -0.04 2.09 1.80 1nvvR1 GLU 153 HB3 -0.81 0.03 -0.09 -0.04 1.99 1.09 1nvvR1 GLU 153 HG2 -0.33 0.05 0.02 -0.04 2.34 2.04 1nvvR1 GLU 153 HG3 -0.15 0.04 0.02 -0.04 2.34 2.21 1nvvR1 ASP 154 H -0.15 -0.01 -0.50 -0.55 8.40 7.20 1nvvR1 ASP 154 HA -0.09 0.05 0.29 -0.75 4.63 4.13 1nvvR1 ASP 154 HB2 -0.09 -0.07 0.04 -0.04 2.71 2.56 1nvvR1 ASP 154 HB3 -0.09 0.15 0.04 -0.04 2.70 2.76 1nvvR1 ALA 155 H -0.09 0.47 -0.28 -0.55 8.40 7.96 1nvvR1 ALA 155 HA -0.12 0.03 0.29 -0.75 4.34 3.79 1nvvR1 ALA 155 HB3 -0.26 0.02 -0.03 -0.04 1.41 1.09 1nvvR1 PHE 156 H 0.13 0.38 -0.15 -0.55 8.34 8.15 1nvvR1 PHE 156 HA 0.03 0.05 0.39 -0.75 4.62 4.34 1nvvR1 PHE 156 HB2 0.07 0.07 0.05 -0.04 3.15 3.30 1nvvR1 PHE 156 HB3 0.11 0.01 -0.09 -0.04 3.06 3.04 1nvvR1 PHE 156 HD2 -0.02 0.12 -0.10 -0.04 7.28 7.24 1nvvR1 PHE 156 HE2 -0.02 -0.01 -0.20 -0.04 7.38 7.11 1nvvR1 PHE 156 HZ -0.01 -0.09 -0.25 -0.04 7.32 6.93 1nvvR1 TYR 157 H 0.26 0.71 -0.08 -0.55 8.29 8.63 1nvvR1 TYR 157 HA 0.01 0.03 0.39 -0.75 4.56 4.23 1nvvR1 TYR 157 HB2 0.02 0.05 0.03 -0.04 3.06 3.12 1nvvR1 TYR 157 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.86 1nvvR1 TYR 157 HD2 0.05 -0.09 -0.11 -0.04 7.15 6.96 1nvvR1 TYR 157 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1nvvR1 THR 158 H 0.09 0.57 -0.28 -0.55 8.28 8.10 1nvvR1 THR 158 HA 0.04 0.01 0.38 -0.75 4.39 4.07 1nvvR1 THR 158 HB -0.00 0.13 0.06 -0.04 4.32 4.46 1nvvR1 THR 158 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.04 1nvvR1 LEU 159 H 0.03 0.34 -0.38 -0.55 8.37 7.80 1nvvR1 LEU 159 HA 0.01 0.07 0.36 -0.75 4.35 4.04 1nvvR1 LEU 159 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.54 1nvvR1 LEU 159 HB3 0.02 0.12 0.04 -0.04 1.64 1.78 1nvvR1 LEU 159 HG -0.02 0.01 -0.37 -0.04 1.64 1.22 1nvvR1 LEU 159 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.75 1nvvR1 LEU 159 HD23 -0.02 -0.02 -0.40 -0.04 0.89 0.41 1nvvR1 VAL 160 H -0.01 0.51 -0.16 -0.55 8.24 8.04 1nvvR1 VAL 160 HA -0.32 0.03 0.35 -0.75 4.13 3.43 1nvvR1 VAL 160 HB -0.16 0.08 0.08 -0.04 2.12 2.09 1nvvR1 VAL 160 HG13 -0.70 -0.01 -0.17 -0.04 0.97 0.06 1nvvR1 VAL 160 HG23 -0.16 0.04 -0.07 -0.04 0.95 0.73 1nvvR1 ARG 161 H -0.05 0.54 -0.23 -0.55 8.46 8.17 1nvvR1 ARG 161 HA -0.05 0.01 0.39 -0.75 4.34 3.93 1nvvR1 ARG 161 HB2 0.01 0.13 0.08 -0.04 1.90 2.07 1nvvR1 ARG 161 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1nvvR1 ARG 161 HG2 -0.02 -0.04 -0.03 -0.04 1.67 1.54 1nvvR1 ARG 161 HG3 -0.00 0.27 0.03 -0.04 1.67 1.93 1nvvR1 ARG 161 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1nvvR1 ARG 161 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1nvvR1 GLU 162 H -0.01 0.37 -0.38 -0.55 8.60 8.03 1nvvR1 GLU 162 HA 0.03 0.03 0.39 -0.75 4.29 3.99 1nvvR1 GLU 162 HB2 0.03 0.12 0.17 -0.04 2.09 2.37 1nvvR1 GLU 162 HB3 0.04 0.01 0.00 -0.04 1.99 2.00 1nvvR1 GLU 162 HG2 0.06 0.02 0.06 -0.04 2.34 2.44 1nvvR1 GLU 162 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 1nvvR1 ILE 163 H -0.04 0.41 -0.23 -0.55 8.25 7.84 1nvvR1 ILE 163 HA 0.06 0.09 0.46 -0.75 4.18 4.03 1nvvR1 ILE 163 HB -0.17 0.08 0.12 -0.04 1.89 1.88 1nvvR1 ILE 163 HG12 0.01 0.12 -0.07 -0.04 1.49 1.51 1nvvR1 ILE 163 HG13 -0.03 0.22 0.01 -0.04 1.21 1.37 1nvvR1 ILE 163 HG23 0.12 -0.01 -0.08 -0.04 0.93 0.91 1nvvR1 ILE 163 HD13 -0.04 -0.07 -0.17 -0.04 0.88 0.55 1nvvR1 ARG 164 H -0.05 0.48 -0.12 -0.55 8.46 8.23 1nvvR1 ARG 164 HA 0.08 0.02 0.40 -0.75 4.34 4.09 1nvvR1 ARG 164 HB2 -0.01 0.06 0.13 -0.04 1.90 2.04 1nvvR1 ARG 164 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.74 1nvvR1 ARG 164 HG2 0.12 -0.04 0.01 -0.04 1.67 1.71 1nvvR1 ARG 164 HG3 -0.10 0.08 0.01 -0.04 1.67 1.62 1nvvR1 ARG 164 HD2 -0.06 -0.03 -0.13 -0.04 3.22 2.96 1nvvR1 ARG 164 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1nvvR1 GLN 165 H 0.04 0.47 -0.30 -0.55 8.47 8.13 1nvvR1 GLN 165 HA 0.04 0.06 0.64 -0.75 4.36 4.36 1nvvR1 GLN 165 HB2 0.03 0.10 0.07 -0.04 2.15 2.31 1nvvR1 GLN 165 HB3 0.02 -0.07 0.15 -0.04 2.02 2.09 1nvvR1 GLN 165 HG2 0.02 0.14 0.03 -0.04 2.40 2.55 1nvvR1 GLN 165 HG3 0.02 -0.09 -0.00 -0.04 2.39 2.28 1nvvR1 GLN 165 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 1nvvR1 GLN 165 HE22 0.02 -0.02 -0.15 -0.04 7.69 7.49 1nvvR1 HIS 166 H 0.16 0.33 -0.67 -0.55 8.41 7.68 1nvvR1 HIS 166 HA 0.03 0.07 0.36 -0.75 4.63 4.34 1nvvR1 HIS 166 HB2 0.04 0.08 0.14 -0.04 3.26 3.47 1nvvR1 HIS 166 HB3 0.04 0.17 0.17 -0.04 3.20 3.54 1nvvR1 HIS 166 HD2 0.05 -0.01 0.04 -0.04 6.97 7.00 1nvvR1 HIS 166 HE1 0.03 -0.08 0.06 -0.04 7.75 7.72