============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 2 0.900 21.137 73.024 1.128 -99.200 -91.000 PHE 3 1.000 29.795 74.824 7.190 -99.200 -91.000 PHE 21 1.000 29.308 68.994 10.099 -99.200 -91.000 PHE 34 1.000 21.682 82.244 7.333 -99.200 -91.000 HIS 44 0.900 29.559 65.238 0.177 -99.200 -91.000 TRP 45 1.040 34.346 61.521 5.864 -99.200 -91.000 TRP6 45 1.020 35.226 63.023 7.460 -99.200 -91.000 TRP 49 1.040 45.063 65.115 -0.068 -99.200 -91.000 TRP6 49 1.020 44.600 63.326 1.359 -99.200 -91.000 HIS 56 0.900 56.845 69.142 2.448 -99.200 -91.000 TYR 58 0.840 51.986 69.855 0.975 -99.200 -91.000 PHE 60 1.000 41.558 69.158 0.356 -99.200 -91.000 HIS 62 0.900 36.259 75.193 -0.776 -99.200 -91.000 PHE 84 1.000 37.986 81.808 7.522 -99.200 -91.000 HIS 90 0.900 36.123 72.374 15.384 -99.200 -91.000 PHE 91 1.000 38.926 72.738 11.090 -99.200 -91.000 PHE 104 1.000 32.510 80.185 5.181 -99.200 -91.000 HIS 110 0.900 17.427 80.773 -10.689 -99.200 -91.000 PHE 115 1.000 11.758 73.918 -8.575 -99.200 -91.000 HIS 121 0.900 10.943 75.288 8.375 -99.200 -91.000 PHE 124 1.000 13.150 72.044 14.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1otgA1 PRO 2 HA -0.11 0.02 0.30 -0.51 4.44 4.15 1otgA1 PRO 2 HB2 -0.24 -0.01 -0.10 -0.04 2.28 1.89 1otgA1 PRO 2 HB3 -0.09 -0.10 0.04 -0.04 2.02 1.83 1otgA1 PRO 2 HG2 -0.23 -0.06 -0.12 -0.04 2.03 1.58 1otgA1 PRO 2 HG3 -0.38 -0.03 -0.10 -0.04 2.03 1.48 1otgA1 PRO 2 HD2 -0.03 -0.04 -0.31 -0.04 3.68 3.26 1otgA1 PRO 2 HD3 0.14 -0.04 -0.03 -0.04 3.65 3.68 1otgA1 HIS 3 H 0.03 0.79 0.33 -0.55 8.41 9.02 1otgA1 HIS 3 HA -0.01 0.34 1.11 -0.75 4.63 5.31 1otgA1 HIS 3 HB2 0.00 -0.13 0.18 -0.04 3.26 3.28 1otgA1 HIS 3 HB3 -0.01 0.01 0.04 -0.04 3.20 3.20 1otgA1 HIS 3 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.83 1otgA1 HIS 3 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 1otgA1 PHE 4 H 0.09 0.73 0.23 -0.55 8.34 8.83 1otgA1 PHE 4 HA 0.00 0.22 0.95 -0.75 4.62 5.05 1otgA1 PHE 4 HB2 -0.10 -0.01 -0.07 -0.04 3.15 2.93 1otgA1 PHE 4 HB3 -0.15 -0.07 0.17 -0.04 3.06 2.96 1otgA1 PHE 4 HD2 0.01 -0.04 -0.07 -0.04 7.28 7.15 1otgA1 PHE 4 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 1otgA1 PHE 4 HZ -0.07 0.00 -0.13 -0.04 7.32 7.08 1otgA1 ILE 5 H -0.18 0.72 0.31 -0.55 8.25 8.55 1otgA1 ILE 5 HA -0.14 0.20 0.97 -0.75 4.18 4.47 1otgA1 ILE 5 HB -0.07 -0.06 0.09 -0.04 1.89 1.81 1otgA1 ILE 5 HG12 0.02 0.04 -0.12 -0.04 1.49 1.39 1otgA1 ILE 5 HG13 0.00 -0.10 -0.28 -0.04 1.21 0.80 1otgA1 ILE 5 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 1otgA1 ILE 5 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1otgA1 VAL 6 H -0.13 0.50 0.43 -0.55 8.24 8.49 1otgA1 VAL 6 HA -0.19 0.37 1.16 -0.75 4.13 4.72 1otgA1 VAL 6 HB -0.09 -0.05 0.14 -0.04 2.12 2.08 1otgA1 VAL 6 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.64 1otgA1 VAL 6 HG23 -0.25 0.00 -0.22 -0.04 0.95 0.44 1otgA1 GLU 7 H -0.03 0.74 0.40 -0.55 8.60 9.17 1otgA1 GLU 7 HA -0.03 0.28 0.95 -0.75 4.29 4.75 1otgA1 GLU 7 HB2 0.21 -0.10 0.16 -0.04 2.09 2.31 1otgA1 GLU 7 HB3 0.13 0.00 0.04 -0.04 1.99 2.12 1otgA1 GLU 7 HG2 0.04 0.04 -0.01 -0.04 2.34 2.37 1otgA1 GLU 7 HG3 0.06 -0.00 -0.19 -0.04 2.34 2.17 1otgA1 CYS 8 H -0.14 0.44 0.24 -0.55 8.50 8.50 1otgA1 CYS 8 HA -0.43 0.30 1.03 -0.75 4.58 4.73 1otgA1 CYS 8 HB2 -0.15 0.01 -0.22 -0.04 2.97 2.57 1otgA1 CYS 8 HB3 -0.09 -0.07 -0.02 -0.04 2.97 2.74 1otgA1 SER 9 H -0.94 0.46 0.30 -0.55 8.46 7.73 1otgA1 SER 9 HA -0.80 0.15 0.64 -0.75 4.49 3.73 1otgA1 SER 9 HB2 -2.63 0.04 0.11 -0.04 3.95 1.43 1otgA1 SER 9 HB3 -1.98 0.03 0.12 -0.04 3.93 2.06 1otgA1 ASP 10 H -0.08 0.74 0.38 -0.55 8.40 8.89 1otgA1 ASP 10 HA -0.01 0.06 0.43 -0.75 4.63 4.36 1otgA1 ASP 10 HB2 -0.12 -0.02 0.18 -0.04 2.71 2.70 1otgA1 ASP 10 HB3 0.07 -0.02 0.06 -0.04 2.70 2.77 1otgA1 ASN 11 H -0.07 0.11 -0.36 -0.55 8.53 7.66 1otgA1 ASN 11 HA 0.11 0.12 0.45 -0.75 4.76 4.68 1otgA1 ASN 11 HB2 0.17 0.05 0.07 -0.04 2.88 3.13 1otgA1 ASN 11 HB3 0.43 0.02 0.07 -0.04 2.79 3.27 1otgA1 ASN 11 HD21 0.29 0.31 -0.11 -0.04 7.03 7.48 1otgA1 ASN 11 HD22 0.32 -0.04 -0.08 -0.04 7.74 7.90 1otgA1 ILE 12 H -0.06 0.34 -0.26 -0.55 8.25 7.72 1otgA1 ILE 12 HA 0.01 0.23 0.88 -0.75 4.18 4.55 1otgA1 ILE 12 HB 0.05 -0.03 0.05 -0.04 1.89 1.92 1otgA1 ILE 12 HG12 -0.14 -0.03 0.01 -0.04 1.49 1.29 1otgA1 ILE 12 HG13 0.00 0.05 -0.21 -0.04 1.21 1.01 1otgA1 ILE 12 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1otgA1 ILE 12 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.68 1otgA1 ARG 13 H -0.07 0.37 -0.36 -0.55 8.46 7.85 1otgA1 ARG 13 HA 0.04 0.03 0.32 -0.75 4.34 3.98 1otgA1 ARG 13 HB2 -0.46 -0.04 0.13 -0.04 1.90 1.49 1otgA1 ARG 13 HB3 -0.30 0.12 0.14 -0.04 1.80 1.72 1otgA1 ARG 13 HG2 -0.48 0.02 -0.33 -0.04 1.67 0.84 1otgA1 ARG 13 HG3 -1.94 -0.04 0.00 -0.04 1.67 -0.35 1otgA1 ARG 13 HD2 -0.72 0.02 0.04 -0.04 3.22 2.51 1otgA1 ARG 13 HD3 -0.44 0.02 -0.03 -0.04 3.22 2.73 1otgA1 GLU 14 H -0.08 0.14 -0.20 -0.55 8.60 7.92 1otgA1 GLU 14 HA -0.06 0.08 0.47 -0.75 4.29 4.04 1otgA1 GLU 14 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.04 1otgA1 GLU 14 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 1otgA1 GLU 14 HG2 -0.08 -0.05 0.04 -0.04 2.34 2.21 1otgA1 GLU 14 HG3 -0.05 0.05 0.01 -0.04 2.34 2.31 1otgA1 GLU 15 H 0.00 0.07 -0.16 -0.55 8.60 7.97 1otgA1 GLU 15 HA -0.00 0.12 0.44 -0.75 4.29 4.09 1otgA1 GLU 15 HB2 0.04 0.04 -0.04 -0.04 2.09 2.09 1otgA1 GLU 15 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1otgA1 GLU 15 HG2 0.01 0.06 -0.00 -0.04 2.34 2.36 1otgA1 GLU 15 HG3 -0.00 -0.05 -0.02 -0.04 2.34 2.22 1otgA1 ALA 16 H 0.09 0.46 -0.27 -0.55 8.40 8.14 1otgA1 ALA 16 HA 0.30 0.05 0.37 -0.75 4.34 4.31 1otgA1 ALA 16 HB3 0.26 -0.00 -0.05 -0.04 1.41 1.58 1otgA1 ASP 17 H 0.07 0.23 -0.42 -0.55 8.40 7.74 1otgA1 ASP 17 HA 0.03 0.05 0.28 -0.75 4.63 4.23 1otgA1 ASP 17 HB2 -0.02 0.10 -0.09 -0.04 2.71 2.67 1otgA1 ASP 17 HB3 0.04 0.23 -0.06 -0.04 2.70 2.86 1otgA1 LEU 18 H 0.08 0.15 -0.04 -0.55 8.37 8.01 1otgA1 LEU 18 HA -0.40 0.10 0.46 -0.75 4.35 3.75 1otgA1 LEU 18 HB2 0.03 0.02 0.05 -0.04 1.64 1.70 1otgA1 LEU 18 HB3 -0.63 -0.01 -0.06 -0.04 1.64 0.89 1otgA1 LEU 18 HG -0.11 0.10 -0.20 -0.04 1.64 1.39 1otgA1 LEU 18 HD13 0.19 -0.01 -0.16 -0.04 0.93 0.90 1otgA1 LEU 18 HD23 -0.21 -0.01 -0.12 -0.04 0.89 0.51 1otgA1 PRO 19 HA -0.03 0.06 0.43 -0.51 4.44 4.39 1otgA1 PRO 19 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 1otgA1 PRO 19 HB3 0.04 0.07 0.07 -0.04 2.02 2.16 1otgA1 PRO 19 HG2 0.05 0.09 0.05 -0.04 2.03 2.17 1otgA1 PRO 19 HG3 0.07 0.05 0.04 -0.04 2.03 2.16 1otgA1 PRO 19 HD2 -0.01 0.08 -0.08 -0.04 3.68 3.63 1otgA1 PRO 19 HD3 0.03 0.05 0.12 -0.04 3.65 3.81 1otgA1 GLY 20 H -0.06 0.17 -0.29 -0.55 8.43 7.71 1otgA1 GLY 20 HA2 -0.02 0.02 0.34 -0.51 4.01 3.84 1otgA1 GLY 20 HA3 0.01 0.10 0.25 -0.51 4.01 3.87 1otgA1 LEU 21 H -0.39 0.41 -0.21 -0.55 8.37 7.63 1otgA1 LEU 21 HA -0.45 0.06 0.51 -0.75 4.35 3.71 1otgA1 LEU 21 HB2 -0.96 0.17 0.12 -0.04 1.64 0.94 1otgA1 LEU 21 HB3 -0.48 0.02 0.05 -0.04 1.64 1.19 1otgA1 LEU 21 HG -0.90 0.06 -0.02 -0.04 1.64 0.74 1otgA1 LEU 21 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.83 1otgA1 LEU 21 HD23 -0.28 -0.02 -0.03 -0.04 0.89 0.51 1otgA1 PHE 22 H -0.32 0.59 -0.03 -0.55 8.34 8.03 1otgA1 PHE 22 HA -0.10 -0.02 0.44 -0.75 4.62 4.18 1otgA1 PHE 22 HB2 -0.03 0.10 0.14 -0.04 3.15 3.32 1otgA1 PHE 22 HB3 -0.03 -0.03 0.03 -0.04 3.06 2.98 1otgA1 PHE 22 HD2 0.03 -0.02 -0.10 -0.04 7.28 7.15 1otgA1 PHE 22 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.22 1otgA1 PHE 22 HZ -0.13 -0.05 -0.42 -0.04 7.32 6.68 1otgA1 ALA 23 H 0.04 0.70 -0.05 -0.55 8.40 8.54 1otgA1 ALA 23 HA 0.03 -0.01 0.32 -0.75 4.34 3.92 1otgA1 ALA 23 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 1otgA1 LYS 24 H -0.05 0.22 -0.66 -0.55 8.42 7.38 1otgA1 LYS 24 HA -0.04 0.11 0.72 -0.75 4.32 4.36 1otgA1 LYS 24 HB2 -0.10 0.12 0.07 -0.04 1.87 1.92 1otgA1 LYS 24 HB3 -0.07 -0.08 -0.03 -0.04 1.79 1.57 1otgA1 LYS 24 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.30 1otgA1 LYS 24 HG3 -0.04 0.39 0.13 -0.04 1.46 1.89 1otgA1 LYS 24 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1otgA1 LYS 24 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1otgA1 LYS 24 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.97 1otgA1 LYS 24 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1otgA1 VAL 25 H -0.09 0.61 0.09 -0.55 8.24 8.31 1otgA1 VAL 25 HA -0.20 0.01 0.49 -0.75 4.13 3.68 1otgA1 VAL 25 HB -0.14 0.05 0.17 -0.04 2.12 2.16 1otgA1 VAL 25 HG13 -0.67 -0.02 -0.19 -0.04 0.97 0.05 1otgA1 VAL 25 HG23 -0.35 0.00 -0.03 -0.04 0.95 0.53 1otgA1 ASN 26 H -0.08 0.64 0.01 -0.55 8.53 8.55 1otgA1 ASN 26 HA -0.14 -0.04 0.33 -0.75 4.76 4.16 1otgA1 ASN 26 HB2 -0.05 0.17 0.08 -0.04 2.88 3.03 1otgA1 ASN 26 HB3 -0.09 -0.01 -0.00 -0.04 2.79 2.65 1otgA1 ASN 26 HD21 -0.14 -0.11 -0.07 -0.04 7.03 6.67 1otgA1 ASN 26 HD22 -0.09 0.06 -0.02 -0.04 7.74 7.65 1otgA1 PRO 27 HA -0.04 -0.03 0.45 -0.51 4.44 4.31 1otgA1 PRO 27 HB2 -0.03 0.10 0.04 -0.04 2.28 2.34 1otgA1 PRO 27 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 1otgA1 PRO 27 HG2 -0.03 0.28 0.17 -0.04 2.03 2.41 1otgA1 PRO 27 HG3 -0.03 -0.05 0.08 -0.04 2.03 1.99 1otgA1 PRO 27 HD2 -0.05 0.05 -0.56 -0.04 3.68 3.07 1otgA1 PRO 27 HD3 -0.04 0.06 0.03 -0.04 3.65 3.66 1otgA1 THR 28 H -0.07 0.50 -0.32 -0.55 8.28 7.84 1otgA1 THR 28 HA -0.03 -0.02 0.39 -0.75 4.39 3.98 1otgA1 THR 28 HB -0.10 0.03 0.12 -0.04 4.32 4.33 1otgA1 THR 28 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 1otgA1 LEU 29 H -0.09 0.56 -0.16 -0.55 8.37 8.13 1otgA1 LEU 29 HA 0.07 0.02 0.53 -0.75 4.35 4.22 1otgA1 LEU 29 HB2 -0.15 0.18 0.10 -0.04 1.64 1.72 1otgA1 LEU 29 HB3 -0.19 -0.07 -0.10 -0.04 1.64 1.23 1otgA1 LEU 29 HG -0.23 0.05 -0.04 -0.04 1.64 1.38 1otgA1 LEU 29 HD13 -0.39 -0.02 -0.14 -0.04 0.93 0.35 1otgA1 LEU 29 HD23 -0.36 -0.02 -0.04 -0.04 0.89 0.44 1otgA1 ALA 30 H -0.02 0.52 -0.04 -0.55 8.40 8.32 1otgA1 ALA 30 HA 0.05 0.31 0.45 -0.75 4.34 4.39 1otgA1 ALA 30 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.41 1otgA1 ALA 31 H 0.00 0.72 -0.10 -0.55 8.40 8.48 1otgA1 ALA 31 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1otgA1 ALA 31 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 1otgA1 THR 32 H 0.07 0.27 -0.65 -0.55 8.28 7.42 1otgA1 THR 32 HA 0.02 0.06 0.50 -0.75 4.39 4.21 1otgA1 THR 32 HB 0.05 -0.07 0.15 -0.04 4.32 4.41 1otgA1 THR 32 HG23 0.11 0.02 0.15 -0.04 1.22 1.46 1otgA1 GLY 33 H 0.01 0.62 -0.40 -0.55 8.43 8.10 1otgA1 GLY 33 HA2 -0.03 0.07 0.29 -0.51 4.01 3.83 1otgA1 GLY 33 HA3 -0.04 0.04 0.40 -0.51 4.01 3.90 1otgA1 ILE 34 H -0.18 0.08 -0.46 -0.55 8.25 7.14 1otgA1 ILE 34 HA -0.24 0.15 0.63 -0.75 4.18 3.96 1otgA1 ILE 34 HB -1.01 -0.01 -0.09 -0.04 1.89 0.74 1otgA1 ILE 34 HG12 -0.20 0.10 -0.03 -0.04 1.49 1.32 1otgA1 ILE 34 HG13 -0.46 0.01 0.00 -0.04 1.21 0.73 1otgA1 ILE 34 HG23 -0.22 -0.01 0.00 -0.04 0.93 0.66 1otgA1 ILE 34 HD13 -0.31 -0.03 -0.05 -0.04 0.88 0.46 1otgA1 PHE 35 H -0.17 0.14 -0.03 -0.55 8.34 7.73 1otgA1 PHE 35 HA -0.03 0.20 0.81 -0.75 4.62 4.85 1otgA1 PHE 35 HB2 -0.05 0.02 -0.28 -0.04 3.15 2.80 1otgA1 PHE 35 HB3 -0.06 0.05 -0.16 -0.04 3.06 2.85 1otgA1 PHE 35 HD2 -0.03 0.18 -0.01 -0.04 7.28 7.38 1otgA1 PHE 35 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.28 1otgA1 PHE 35 HZ 0.02 -0.03 -0.09 -0.04 7.32 7.18 1otgA1 PRO 36 HA -0.02 0.13 0.54 -0.51 4.44 4.57 1otgA1 PRO 36 HB2 -0.04 -0.13 0.00 -0.04 2.28 2.07 1otgA1 PRO 36 HB3 0.06 0.12 0.06 -0.04 2.02 2.21 1otgA1 PRO 36 HG2 0.03 -0.07 0.11 -0.04 2.03 2.06 1otgA1 PRO 36 HG3 0.11 0.09 0.06 -0.04 2.03 2.25 1otgA1 PRO 36 HD2 0.16 0.11 0.17 -0.04 3.68 4.08 1otgA1 PRO 36 HD3 0.05 0.31 0.20 -0.04 3.65 4.16 1otgA1 LEU 37 H -0.13 0.21 0.19 -0.55 8.37 8.09 1otgA1 LEU 37 HA -0.18 0.10 0.37 -0.75 4.35 3.88 1otgA1 LEU 37 HB2 -0.14 0.04 0.14 -0.04 1.64 1.63 1otgA1 LEU 37 HB3 -0.34 -0.01 0.09 -0.04 1.64 1.34 1otgA1 LEU 37 HG -0.29 0.02 0.03 -0.04 1.64 1.36 1otgA1 LEU 37 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.71 1otgA1 LEU 37 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 1otgA1 ALA 38 H -0.49 0.05 -0.25 -0.55 8.40 7.16 1otgA1 ALA 38 HA -0.59 0.16 0.45 -0.75 4.34 3.61 1otgA1 ALA 38 HB3 -0.68 -0.02 -0.06 -0.04 1.41 0.61 1otgA1 GLY 39 H -0.25 0.30 -0.45 -0.55 8.43 7.48 1otgA1 GLY 39 HA2 -0.08 0.04 0.53 -0.51 4.01 3.98 1otgA1 GLY 39 HA3 -0.06 -0.02 0.24 -0.51 4.01 3.66 1otgA1 ILE 40 H -0.17 0.22 -0.18 -0.55 8.25 7.58 1otgA1 ILE 40 HA -0.16 0.12 0.38 -0.75 4.18 3.77 1otgA1 ILE 40 HB -0.15 0.02 0.09 -0.04 1.89 1.82 1otgA1 ILE 40 HG12 -0.12 0.05 -0.07 -0.04 1.49 1.31 1otgA1 ILE 40 HG13 -0.12 0.02 -0.03 -0.04 1.21 1.03 1otgA1 ILE 40 HG23 -0.17 -0.04 -0.20 -0.04 0.93 0.48 1otgA1 ILE 40 HD13 -0.10 -0.01 -0.24 -0.04 0.88 0.49 1otgA1 ARG 41 H -0.16 0.56 0.26 -0.55 8.46 8.56 1otgA1 ARG 41 HA -0.11 0.13 0.92 -0.75 4.34 4.53 1otgA1 ARG 41 HB2 -0.12 0.12 0.21 -0.04 1.90 2.08 1otgA1 ARG 41 HB3 -0.01 -0.08 0.02 -0.04 1.80 1.70 1otgA1 ARG 41 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.53 1otgA1 ARG 41 HG3 -0.08 0.13 -0.39 -0.04 1.67 1.29 1otgA1 ARG 41 HD2 0.08 -0.07 -0.02 -0.04 3.22 3.17 1otgA1 ARG 41 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 1otgA1 SER 42 H -0.22 0.21 0.11 -0.55 8.46 8.01 1otgA1 SER 42 HA -0.16 0.32 0.90 -0.75 4.49 4.80 1otgA1 SER 42 HB2 -0.49 -0.01 0.12 -0.04 3.95 3.52 1otgA1 SER 42 HB3 -0.99 -0.01 0.03 -0.04 3.93 2.92 1otgA1 ARG 43 H -0.29 0.61 0.43 -0.55 8.46 8.66 1otgA1 ARG 43 HA -0.34 0.12 0.65 -0.75 4.34 4.01 1otgA1 ARG 43 HB2 -0.24 -0.01 0.13 -0.04 1.90 1.74 1otgA1 ARG 43 HB3 -0.18 0.09 -0.05 -0.04 1.80 1.61 1otgA1 ARG 43 HG2 -0.20 -0.06 -0.21 -0.04 1.67 1.16 1otgA1 ARG 43 HG3 -0.14 0.00 -0.09 -0.04 1.67 1.39 1otgA1 ARG 43 HD2 -0.08 0.02 -0.34 -0.04 3.22 2.78 1otgA1 ARG 43 HD3 -0.09 0.09 -0.00 -0.04 3.22 3.18 1otgA1 VAL 44 H -0.19 0.23 0.20 -0.55 8.24 7.93 1otgA1 VAL 44 HA -0.24 0.26 1.02 -0.75 4.13 4.42 1otgA1 VAL 44 HB -0.17 0.01 -0.11 -0.04 2.12 1.81 1otgA1 VAL 44 HG13 -0.47 -0.02 -0.03 -0.04 0.97 0.41 1otgA1 VAL 44 HG23 -1.05 -0.02 -0.31 -0.04 0.95 -0.46 1otgA1 HIS 45 H -0.23 0.69 0.31 -0.55 8.41 8.65 1otgA1 HIS 45 HA -0.20 0.11 0.81 -0.75 4.63 4.59 1otgA1 HIS 45 HB2 -0.09 0.00 0.23 -0.04 3.26 3.36 1otgA1 HIS 45 HB3 -0.04 0.03 0.08 -0.04 3.20 3.23 1otgA1 HIS 45 HD2 -0.10 0.03 -0.09 -0.04 6.97 6.77 1otgA1 HIS 45 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.65 1otgA1 TRP 46 H -0.04 0.15 0.14 -0.55 7.97 7.67 1otgA1 TRP 46 HA -0.02 0.14 0.69 -0.75 4.62 4.68 1otgA1 TRP 46 HB2 0.04 -0.01 -0.01 -0.04 3.23 3.21 1otgA1 TRP 46 HB3 0.00 -0.00 0.03 -0.04 3.23 3.22 1otgA1 TRP 46 HD1 0.02 0.02 0.05 -0.04 7.22 7.26 1otgA1 TRP 46 HE1 0.01 0.03 -0.00 -0.04 10.20 10.20 1otgA1 TRP 46 HE3 -0.07 0.09 -0.10 -0.04 7.59 7.47 1otgA1 TRP 46 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.38 1otgA1 TRP 46 HZ3 -0.05 0.01 -0.10 -0.04 7.13 6.95 1otgA1 TRP 46 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.08 1otgA1 VAL 47 H 0.20 0.52 0.33 -0.55 8.24 8.74 1otgA1 VAL 47 HA 0.22 0.06 0.75 -0.75 4.13 4.40 1otgA1 VAL 47 HB -0.02 0.12 -0.05 -0.04 2.12 2.14 1otgA1 VAL 47 HG13 0.28 0.00 -0.18 -0.04 0.97 1.03 1otgA1 VAL 47 HG23 0.18 0.03 -0.15 -0.04 0.95 0.97 1otgA1 ASP 48 H 0.25 0.21 0.18 -0.55 8.40 8.49 1otgA1 ASP 48 HA 0.42 0.09 0.83 -0.75 4.63 5.22 1otgA1 ASP 48 HB2 0.15 0.04 0.12 -0.04 2.71 2.98 1otgA1 ASP 48 HB3 0.17 -0.01 -0.01 -0.04 2.70 2.81 1otgA1 THR 49 H 0.33 0.10 0.02 -0.55 8.28 8.19 1otgA1 THR 49 HA 0.01 0.21 0.89 -0.75 4.39 4.75 1otgA1 THR 49 HB 0.12 -0.03 0.13 -0.04 4.32 4.49 1otgA1 THR 49 HG23 0.03 0.02 -0.08 -0.04 1.22 1.14 1otgA1 TRP 50 H -0.26 0.40 0.17 -0.55 7.97 7.73 1otgA1 TRP 50 HA 0.10 0.16 0.55 -0.75 4.62 4.68 1otgA1 TRP 50 HB2 0.26 -0.02 -0.01 -0.04 3.23 3.42 1otgA1 TRP 50 HB3 0.31 0.03 -0.21 -0.04 3.23 3.31 1otgA1 TRP 50 HD1 0.25 -0.09 -0.30 -0.04 7.22 7.04 1otgA1 TRP 50 HE1 0.24 0.14 -0.09 -0.04 10.20 10.45 1otgA1 TRP 50 HE3 0.12 -0.13 -0.66 -0.04 7.59 6.89 1otgA1 TRP 50 HZ2 0.09 0.15 0.05 -0.04 7.44 7.69 1otgA1 TRP 50 HZ3 0.06 0.05 0.01 -0.04 7.13 7.21 1otgA1 TRP 50 HH2 0.04 -0.01 0.01 -0.04 7.19 7.19 1otgA1 GLN 51 H 0.27 0.27 -0.00 -0.55 8.47 8.46 1otgA1 GLN 51 HA -0.02 0.15 0.54 -0.75 4.36 4.27 1otgA1 GLN 51 HB2 -0.02 0.07 -0.01 -0.04 2.15 2.15 1otgA1 GLN 51 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 1otgA1 GLN 51 HG2 0.03 0.03 -0.55 -0.04 2.40 1.87 1otgA1 GLN 51 HG3 0.03 -0.04 -0.05 -0.04 2.39 2.29 1otgA1 GLN 51 HE21 0.00 -0.03 -0.11 -0.04 6.97 6.79 1otgA1 GLN 51 HE22 0.01 0.42 -0.16 -0.04 7.69 7.92 1otgA1 MET 52 H 0.31 0.19 0.03 -0.55 8.47 8.45 1otgA1 MET 52 HA -0.01 0.19 0.78 -0.75 4.52 4.71 1otgA1 MET 52 HB2 0.26 0.01 -0.08 -0.04 2.15 2.30 1otgA1 MET 52 HB3 0.28 -0.02 0.02 -0.04 2.03 2.27 1otgA1 MET 52 HG2 -0.45 -0.03 -0.24 -0.04 2.63 1.87 1otgA1 MET 52 HG3 -0.14 -0.00 0.03 -0.04 2.56 2.41 1otgA1 MET 52 HE3 -0.03 0.01 -0.08 -0.04 2.10 1.95 1otgA1 ALA 53 H -0.12 0.18 0.07 -0.55 8.40 7.97 1otgA1 ALA 53 HA -0.10 0.07 0.31 -0.75 4.34 3.87 1otgA1 ALA 53 HB3 -0.39 0.03 -0.01 -0.04 1.41 1.00 1otgA1 ASP 54 H 0.03 0.08 0.21 -0.55 8.40 8.17 1otgA1 ASP 54 HA 0.02 0.26 0.74 -0.75 4.63 4.90 1otgA1 ASP 54 HB2 0.04 0.07 0.17 -0.04 2.71 2.95 1otgA1 ASP 54 HB3 0.04 0.03 0.08 -0.04 2.70 2.80 1otgA1 GLY 55 H 0.22 0.39 -0.06 -0.55 8.43 8.44 1otgA1 GLY 55 HA2 0.26 0.02 0.33 -0.51 4.01 4.11 1otgA1 GLY 55 HA3 0.06 0.10 0.38 -0.51 4.01 4.04 1otgA1 GLN 56 H 0.20 -0.08 -0.34 -0.55 8.47 7.70 1otgA1 GLN 56 HA -0.14 0.23 0.63 -0.75 4.36 4.33 1otgA1 GLN 56 HB2 -0.21 -0.08 0.01 -0.04 2.15 1.82 1otgA1 GLN 56 HB3 -0.31 0.02 0.08 -0.04 2.02 1.76 1otgA1 GLN 56 HG2 0.01 -0.01 -0.15 -0.04 2.40 2.21 1otgA1 GLN 56 HG3 -0.04 -0.02 -0.01 -0.04 2.39 2.28 1otgA1 GLN 56 HE21 -0.03 -0.06 -0.03 -0.04 6.97 6.81 1otgA1 GLN 56 HE22 -0.00 0.46 0.03 -0.04 7.69 8.13 1otgA1 HIS 57 H -0.51 0.00 -0.13 -0.55 8.41 7.23 1otgA1 HIS 57 HA -0.20 0.30 0.94 -0.75 4.63 4.92 1otgA1 HIS 57 HB2 -1.05 -0.04 -0.19 -0.04 3.26 1.94 1otgA1 HIS 57 HB3 -0.29 -0.03 0.07 -0.04 3.20 2.90 1otgA1 HIS 57 HD2 -0.08 0.04 0.01 -0.04 6.97 6.89 1otgA1 HIS 57 HE1 0.06 0.00 -0.07 -0.04 7.75 7.70 1otgA1 ASP 58 H -0.05 0.17 0.06 -0.55 8.40 8.03 1otgA1 ASP 58 HA 0.04 0.13 0.56 -0.75 4.63 4.60 1otgA1 ASP 58 HB2 0.02 0.02 0.13 -0.04 2.71 2.83 1otgA1 ASP 58 HB3 0.02 -0.01 0.25 -0.04 2.70 2.92 1otgA1 TYR 59 H 0.23 0.29 0.16 -0.55 8.29 8.42 1otgA1 TYR 59 HA 0.17 0.19 0.63 -0.75 4.56 4.80 1otgA1 TYR 59 HB2 0.35 -0.06 0.01 -0.04 3.06 3.32 1otgA1 TYR 59 HB3 0.21 0.02 -0.04 -0.04 2.98 3.13 1otgA1 TYR 59 HD2 0.15 0.06 -0.03 -0.04 7.15 7.28 1otgA1 TYR 59 HE2 0.11 -0.09 0.00 -0.04 6.85 6.82 1otgA1 ALA 60 H 0.23 0.41 0.16 -0.55 8.40 8.65 1otgA1 ALA 60 HA -0.07 0.06 0.74 -0.75 4.34 4.31 1otgA1 ALA 60 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.36 1otgA1 PHE 61 H -0.50 0.17 0.24 -0.55 8.34 7.69 1otgA1 PHE 61 HA -0.09 0.23 0.86 -0.75 4.62 4.87 1otgA1 PHE 61 HB2 -0.06 0.11 0.05 -0.04 3.15 3.21 1otgA1 PHE 61 HB3 -0.06 -0.02 -0.23 -0.04 3.06 2.72 1otgA1 PHE 61 HD2 -0.15 0.01 -0.26 -0.04 7.28 6.84 1otgA1 PHE 61 HE2 -0.19 -0.00 -0.15 -0.04 7.38 6.99 1otgA1 PHE 61 HZ -0.04 0.03 -0.14 -0.04 7.32 7.12 1otgA1 VAL 62 H 0.04 0.73 0.32 -0.55 8.24 8.78 1otgA1 VAL 62 HA -0.18 0.27 0.96 -0.75 4.13 4.42 1otgA1 VAL 62 HB -0.29 -0.02 0.17 -0.04 2.12 1.94 1otgA1 VAL 62 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 1otgA1 VAL 62 HG23 -0.43 -0.01 -0.15 -0.04 0.95 0.32 1otgA1 HIS 63 H 0.14 0.48 0.29 -0.55 8.41 8.78 1otgA1 HIS 63 HA 0.08 0.21 0.99 -0.75 4.63 5.15 1otgA1 HIS 63 HB2 0.13 -0.03 0.00 -0.04 3.26 3.33 1otgA1 HIS 63 HB3 0.11 -0.04 0.11 -0.04 3.20 3.34 1otgA1 HIS 63 HD2 0.00 -0.03 -0.16 -0.04 6.97 6.73 1otgA1 HIS 63 HE1 -0.03 -0.03 -0.17 -0.04 7.75 7.47 1otgA1 MET 64 H -0.29 0.57 0.32 -0.55 8.47 8.52 1otgA1 MET 64 HA -0.30 0.35 1.13 -0.75 4.52 4.95 1otgA1 MET 64 HB2 0.23 -0.02 0.17 -0.04 2.15 2.49 1otgA1 MET 64 HB3 -0.15 0.00 -0.07 -0.04 2.03 1.77 1otgA1 MET 64 HG2 -0.27 0.01 -0.11 -0.04 2.63 2.23 1otgA1 MET 64 HG3 -0.07 -0.12 -0.59 -0.04 2.56 1.74 1otgA1 MET 64 HE3 0.15 0.02 -0.11 -0.04 2.10 2.11 1otgA1 THR 65 H -0.28 0.76 0.38 -0.55 8.28 8.59 1otgA1 THR 65 HA -0.13 0.26 1.26 -0.75 4.39 5.03 1otgA1 THR 65 HB -0.06 -0.07 0.03 -0.04 4.32 4.18 1otgA1 THR 65 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.92 1otgA1 LEU 66 H -0.01 0.72 0.39 -0.55 8.37 8.92 1otgA1 LEU 66 HA 0.21 0.33 1.11 -0.75 4.35 5.25 1otgA1 LEU 66 HB2 0.56 -0.03 0.01 -0.04 1.64 2.15 1otgA1 LEU 66 HB3 0.17 -0.06 0.19 -0.04 1.64 1.89 1otgA1 LEU 66 HG 0.00 -0.01 -0.28 -0.04 1.64 1.31 1otgA1 LEU 66 HD13 0.00 0.07 -0.19 -0.04 0.93 0.77 1otgA1 LEU 66 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1otgA1 LYS 67 H 0.10 0.83 0.34 -0.55 8.42 9.14 1otgA1 LYS 67 HA 0.04 0.23 0.92 -0.75 4.32 4.76 1otgA1 LYS 67 HB2 0.17 -0.05 0.10 -0.04 1.87 2.04 1otgA1 LYS 67 HB3 0.07 0.01 -0.07 -0.04 1.79 1.76 1otgA1 LYS 67 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.27 1otgA1 LYS 67 HG3 0.04 0.02 -0.06 -0.04 1.46 1.42 1otgA1 LYS 67 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 1otgA1 LYS 67 HD3 -0.06 0.00 -0.06 -0.04 1.68 1.52 1otgA1 LYS 67 HE2 0.01 0.04 -0.17 -0.04 2.99 2.83 1otgA1 LYS 67 HE3 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1otgA1 ILE 68 H 0.06 0.78 0.41 -0.55 8.25 8.95 1otgA1 ILE 68 HA 0.10 0.15 0.93 -0.75 4.18 4.60 1otgA1 ILE 68 HB 0.26 0.02 0.05 -0.04 1.89 2.17 1otgA1 ILE 68 HG12 0.07 0.08 -0.14 -0.04 1.49 1.46 1otgA1 ILE 68 HG13 0.09 0.07 -0.38 -0.04 1.21 0.95 1otgA1 ILE 68 HG23 0.04 0.01 -0.31 -0.04 0.93 0.63 1otgA1 ILE 68 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.86 1otgA1 GLY 69 H 0.12 0.17 0.13 -0.55 8.43 8.31 1otgA1 GLY 69 HA2 0.05 -0.01 0.48 -0.51 4.01 4.02 1otgA1 GLY 69 HA3 0.05 0.10 0.34 -0.51 4.01 3.99 1otgA1 ALA 70 H 0.01 0.14 0.13 -0.55 8.40 8.13 1otgA1 ALA 70 HA -0.00 0.01 0.47 -0.75 4.34 4.07 1otgA1 ALA 70 HB3 -0.04 0.08 0.08 -0.04 1.41 1.48 1otgA1 GLY 71 H -0.02 0.13 0.10 -0.55 8.43 8.10 1otgA1 GLY 71 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.81 1otgA1 GLY 71 HA3 -0.02 0.29 0.94 -0.51 4.01 4.71 1otgA1 ARG 72 H -0.00 0.23 -0.17 -0.55 8.46 7.96 1otgA1 ARG 72 HA -0.03 -0.01 0.48 -0.75 4.34 4.03 1otgA1 ARG 72 HB2 0.02 0.01 -0.00 -0.04 1.90 1.88 1otgA1 ARG 72 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.74 1otgA1 ARG 72 HG2 -0.05 -0.00 -0.11 -0.04 1.67 1.47 1otgA1 ARG 72 HG3 0.00 0.12 -0.05 -0.04 1.67 1.70 1otgA1 ARG 72 HD2 -0.08 -0.04 -0.06 -0.04 3.22 2.99 1otgA1 ARG 72 HD3 -0.18 0.03 -0.04 -0.04 3.22 2.99 1otgA1 SER 73 H -0.02 0.07 0.18 -0.55 8.46 8.15 1otgA1 SER 73 HA -0.01 0.20 0.58 -0.75 4.49 4.50 1otgA1 SER 73 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 1otgA1 SER 73 HB3 -0.01 0.17 0.16 -0.04 3.93 4.20 1otgA1 LEU 74 H -0.00 0.21 0.17 -0.55 8.37 8.20 1otgA1 LEU 74 HA 0.00 0.16 0.36 -0.75 4.35 4.12 1otgA1 LEU 74 HB2 -0.00 0.08 0.14 -0.04 1.64 1.81 1otgA1 LEU 74 HB3 -0.00 -0.01 0.14 -0.04 1.64 1.74 1otgA1 LEU 74 HG 0.00 -0.02 -0.17 -0.04 1.64 1.41 1otgA1 LEU 74 HD13 -0.00 -0.00 0.08 -0.04 0.93 0.96 1otgA1 LEU 74 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1otgA1 GLU 75 H 0.00 0.11 -0.09 -0.55 8.60 8.07 1otgA1 GLU 75 HA 0.01 0.11 0.38 -0.75 4.29 4.04 1otgA1 GLU 75 HB2 0.00 -0.02 0.11 -0.04 2.09 2.15 1otgA1 GLU 75 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 1otgA1 GLU 75 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 1otgA1 GLU 75 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1otgA1 SER 76 H 0.00 0.06 -0.26 -0.55 8.46 7.72 1otgA1 SER 76 HA 0.01 0.11 0.45 -0.75 4.49 4.31 1otgA1 SER 76 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1otgA1 SER 76 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1otgA1 ARG 77 H 0.03 0.35 -0.32 -0.55 8.46 7.96 1otgA1 ARG 77 HA 0.10 0.06 0.50 -0.75 4.34 4.24 1otgA1 ARG 77 HB2 0.02 0.07 0.10 -0.04 1.90 2.05 1otgA1 ARG 77 HB3 0.03 -0.02 -0.06 -0.04 1.80 1.72 1otgA1 ARG 77 HG2 0.11 -0.00 -0.07 -0.04 1.67 1.66 1otgA1 ARG 77 HG3 0.04 -0.01 -0.14 -0.04 1.67 1.52 1otgA1 ARG 77 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.07 1otgA1 ARG 77 HD3 0.05 0.01 -0.14 -0.04 3.22 3.10 1otgA1 GLN 78 H 0.03 0.80 0.09 -0.55 8.47 8.84 1otgA1 GLN 78 HA 0.03 0.01 0.36 -0.75 4.36 4.00 1otgA1 GLN 78 HB2 0.02 0.07 0.11 -0.04 2.15 2.30 1otgA1 GLN 78 HB3 0.03 0.11 0.15 -0.04 2.02 2.26 1otgA1 GLN 78 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.36 1otgA1 GLN 78 HG3 0.03 -0.02 -0.04 -0.04 2.39 2.31 1otgA1 GLN 78 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1otgA1 GLN 78 HE22 0.02 -0.01 0.04 -0.04 7.69 7.70 1otgA1 GLN 79 H 0.04 0.47 -0.25 -0.55 8.47 8.18 1otgA1 GLN 79 HA 0.06 0.05 0.62 -0.75 4.36 4.33 1otgA1 GLN 79 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 1otgA1 GLN 79 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 1otgA1 GLN 79 HG2 0.03 0.04 0.13 -0.04 2.40 2.56 1otgA1 GLN 79 HG3 0.03 0.01 -0.03 -0.04 2.39 2.36 1otgA1 GLN 79 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 1otgA1 GLN 79 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1otgA1 ALA 80 H 0.09 0.46 -0.12 -0.55 8.40 8.29 1otgA1 ALA 80 HA 0.11 0.06 0.50 -0.75 4.34 4.25 1otgA1 ALA 80 HB3 0.20 0.03 0.12 -0.04 1.41 1.71 1otgA1 GLY 81 H 0.12 0.47 -0.29 -0.55 8.43 8.19 1otgA1 GLY 81 HA2 0.37 0.02 0.39 -0.51 4.01 4.28 1otgA1 GLY 81 HA3 0.17 0.10 0.27 -0.51 4.01 4.04 1otgA1 GLU 82 H 0.13 0.56 0.02 -0.55 8.60 8.77 1otgA1 GLU 82 HA 0.22 0.01 0.35 -0.75 4.29 4.10 1otgA1 GLU 82 HB2 0.09 0.09 0.11 -0.04 2.09 2.34 1otgA1 GLU 82 HB3 0.10 -0.03 0.00 -0.04 1.99 2.02 1otgA1 GLU 82 HG2 0.10 -0.06 0.07 -0.04 2.34 2.41 1otgA1 GLU 82 HG3 0.09 0.30 0.21 -0.04 2.34 2.89 1otgA1 MET 83 H 0.10 0.39 -0.42 -0.55 8.47 7.99 1otgA1 MET 83 HA 0.05 0.02 0.42 -0.75 4.52 4.25 1otgA1 MET 83 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 1otgA1 MET 83 HB3 0.06 0.09 0.13 -0.04 2.03 2.28 1otgA1 MET 83 HG2 0.01 -0.03 -0.30 -0.04 2.63 2.26 1otgA1 MET 83 HG3 0.02 -0.04 0.01 -0.04 2.56 2.51 1otgA1 MET 83 HE3 0.01 0.04 -0.13 -0.04 2.10 1.99 1otgA1 LEU 84 H 0.11 0.47 -0.24 -0.55 8.37 8.16 1otgA1 LEU 84 HA -0.07 0.02 0.64 -0.75 4.35 4.19 1otgA1 LEU 84 HB2 0.01 0.20 0.14 -0.04 1.64 1.94 1otgA1 LEU 84 HB3 0.02 -0.00 0.12 -0.04 1.64 1.73 1otgA1 LEU 84 HG -0.30 -0.08 -0.01 -0.04 1.64 1.20 1otgA1 LEU 84 HD13 -0.19 -0.00 -0.02 -0.04 0.93 0.68 1otgA1 LEU 84 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.57 1otgA1 PHE 85 H 0.26 0.91 -0.04 -0.55 8.34 8.90 1otgA1 PHE 85 HA -0.10 -0.02 0.37 -0.75 4.62 4.11 1otgA1 PHE 85 HB2 0.27 0.05 0.04 -0.04 3.15 3.47 1otgA1 PHE 85 HB3 0.11 0.06 0.08 -0.04 3.06 3.26 1otgA1 PHE 85 HD2 0.05 0.01 -0.03 -0.04 7.28 7.26 1otgA1 PHE 85 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.33 1otgA1 PHE 85 HZ 0.09 0.04 -0.09 -0.04 7.32 7.32 1otgA1 GLU 86 H 0.05 0.52 -0.29 -0.55 8.60 8.33 1otgA1 GLU 86 HA -0.12 -0.01 0.31 -0.75 4.29 3.71 1otgA1 GLU 86 HB2 -0.00 0.20 0.14 -0.04 2.09 2.38 1otgA1 GLU 86 HB3 -0.03 -0.05 -0.10 -0.04 1.99 1.77 1otgA1 GLU 86 HG2 0.04 0.17 0.07 -0.04 2.34 2.58 1otgA1 GLU 86 HG3 0.01 -0.04 0.01 -0.04 2.34 2.29 1otgA1 LEU 87 H -0.06 0.38 -0.22 -0.55 8.37 7.93 1otgA1 LEU 87 HA -0.06 0.02 0.48 -0.75 4.35 4.04 1otgA1 LEU 87 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 1otgA1 LEU 87 HB3 -0.09 0.19 0.21 -0.04 1.64 1.91 1otgA1 LEU 87 HG -0.12 -0.02 -0.21 -0.04 1.64 1.25 1otgA1 LEU 87 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 1otgA1 LEU 87 HD23 -0.10 -0.00 -0.10 -0.04 0.89 0.65 1otgA1 ILE 88 H -0.12 0.55 -0.17 -0.55 8.25 7.96 1otgA1 ILE 88 HA -0.00 0.01 0.42 -0.75 4.18 3.86 1otgA1 ILE 88 HB -0.13 0.09 0.15 -0.04 1.89 1.96 1otgA1 ILE 88 HG12 0.08 -0.05 -0.05 -0.04 1.49 1.43 1otgA1 ILE 88 HG13 -0.12 0.05 -0.02 -0.04 1.21 1.08 1otgA1 ILE 88 HG23 0.19 -0.02 -0.22 -0.04 0.93 0.84 1otgA1 ILE 88 HD13 -0.31 -0.03 -0.19 -0.04 0.88 0.31 1otgA1 LYS 89 H -0.31 0.82 -0.08 -0.55 8.42 8.29 1otgA1 LYS 89 HA -0.10 -0.03 0.30 -0.75 4.32 3.74 1otgA1 LYS 89 HB2 -0.32 0.14 0.16 -0.04 1.87 1.81 1otgA1 LYS 89 HB3 -0.13 -0.02 -0.08 -0.04 1.79 1.51 1otgA1 LYS 89 HG2 -0.14 -0.03 -0.00 -0.04 1.46 1.25 1otgA1 LYS 89 HG3 -0.47 -0.05 0.00 -0.04 1.46 0.90 1otgA1 LYS 89 HD2 -0.18 -0.04 -0.04 -0.04 1.69 1.39 1otgA1 LYS 89 HD3 -0.92 0.04 -0.11 -0.04 1.68 0.65 1otgA1 LYS 89 HE2 -0.13 0.03 -0.04 -0.04 2.99 2.80 1otgA1 LYS 89 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.84 1otgA1 THR 90 H -0.08 0.50 -0.29 -0.55 8.28 7.86 1otgA1 THR 90 HA -0.04 -0.02 0.41 -0.75 4.39 3.98 1otgA1 THR 90 HB -0.04 0.11 0.13 -0.04 4.32 4.47 1otgA1 THR 90 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.03 1otgA1 HIS 91 H 0.00 0.49 -0.20 -0.55 8.41 8.17 1otgA1 HIS 91 HA -0.19 0.00 0.45 -0.75 4.63 4.14 1otgA1 HIS 91 HB2 -0.22 0.03 0.12 -0.04 3.26 3.15 1otgA1 HIS 91 HB3 -0.39 0.06 0.16 -0.04 3.20 2.98 1otgA1 HIS 91 HD2 -1.83 -0.05 -0.18 -0.04 6.97 4.86 1otgA1 HIS 91 HE1 -0.20 -0.14 -0.07 -0.04 7.75 7.30 1otgA1 PHE 92 H 0.09 0.48 -0.31 -0.55 8.34 8.05 1otgA1 PHE 92 HA -0.05 0.13 0.68 -0.75 4.62 4.62 1otgA1 PHE 92 HB2 0.00 0.15 -0.00 -0.04 3.15 3.26 1otgA1 PHE 92 HB3 0.01 -0.12 0.05 -0.04 3.06 2.96 1otgA1 PHE 92 HD2 0.04 0.07 -0.05 -0.04 7.28 7.30 1otgA1 PHE 92 HE2 0.05 -0.07 -0.06 -0.04 7.38 7.26 1otgA1 PHE 92 HZ 0.01 -0.07 -0.11 -0.04 7.32 7.11 1otgA1 ALA 93 H -0.01 0.43 -0.35 -0.55 8.40 7.91 1otgA1 ALA 93 HA 0.04 0.03 0.49 -0.75 4.34 4.14 1otgA1 ALA 93 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 1otgA1 ALA 94 H -0.04 0.24 -0.14 -0.55 8.40 7.92 1otgA1 ALA 94 HA -0.01 0.07 0.31 -0.75 4.34 3.96 1otgA1 ALA 94 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1otgA1 LEU 95 H 0.05 0.17 -0.37 -0.55 8.37 7.67 1otgA1 LEU 95 HA 0.04 0.04 0.51 -0.75 4.35 4.19 1otgA1 LEU 95 HB2 0.17 0.12 0.06 -0.04 1.64 1.95 1otgA1 LEU 95 HB3 0.11 -0.01 -0.13 -0.04 1.64 1.57 1otgA1 LEU 95 HG 0.07 0.06 -0.08 -0.04 1.64 1.64 1otgA1 LEU 95 HD13 0.22 -0.02 -0.17 -0.04 0.93 0.92 1otgA1 LEU 95 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1otgA1 MET 96 H 0.07 0.47 -0.12 -0.55 8.47 8.35 1otgA1 MET 96 HA 0.04 0.05 0.49 -0.75 4.52 4.35 1otgA1 MET 96 HB2 0.06 -0.02 0.06 -0.04 2.15 2.21 1otgA1 MET 96 HB3 0.05 0.09 0.15 -0.04 2.03 2.28 1otgA1 MET 96 HG2 0.04 -0.04 0.00 -0.04 2.63 2.59 1otgA1 MET 96 HG3 0.03 0.02 -0.02 -0.04 2.56 2.54 1otgA1 MET 96 HE3 0.04 -0.03 -0.05 -0.04 2.10 2.01 1otgA1 GLU 97 H 0.03 0.28 -0.46 -0.55 8.60 7.90 1otgA1 GLU 97 HA 0.02 0.07 0.55 -0.75 4.29 4.18 1otgA1 GLU 97 HB2 0.01 0.11 0.05 -0.04 2.09 2.22 1otgA1 GLU 97 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 1otgA1 GLU 97 HG2 0.01 0.16 0.01 -0.04 2.34 2.48 1otgA1 GLU 97 HG3 0.00 -0.08 -0.02 -0.04 2.34 2.21 1otgA1 SER 98 H 0.02 0.20 -0.32 -0.55 8.46 7.82 1otgA1 SER 98 HA 0.01 0.16 0.92 -0.75 4.49 4.83 1otgA1 SER 98 HB2 0.01 -0.08 0.11 -0.04 3.95 3.95 1otgA1 SER 98 HB3 0.01 -0.02 0.00 -0.04 3.93 3.88 1otgA1 ARG 99 H 0.03 0.55 0.07 -0.55 8.46 8.56 1otgA1 ARG 99 HA 0.02 0.06 0.64 -0.75 4.34 4.31 1otgA1 ARG 99 HB2 0.05 -0.02 0.09 -0.04 1.90 1.98 1otgA1 ARG 99 HB3 0.03 0.06 -0.10 -0.04 1.80 1.76 1otgA1 ARG 99 HG2 0.04 -0.07 -0.15 -0.04 1.67 1.45 1otgA1 ARG 99 HG3 0.04 0.30 -0.07 -0.04 1.67 1.90 1otgA1 ARG 99 HD2 0.04 -0.10 -0.17 -0.04 3.22 2.95 1otgA1 ARG 99 HD3 0.05 0.18 -0.27 -0.04 3.22 3.14 1otgA1 LEU 100 H 0.05 0.15 0.15 -0.55 8.37 8.17 1otgA1 LEU 100 HA 0.08 0.07 0.53 -0.75 4.35 4.29 1otgA1 LEU 100 HB2 0.06 0.09 0.25 -0.04 1.64 1.99 1otgA1 LEU 100 HB3 0.22 -0.09 0.10 -0.04 1.64 1.83 1otgA1 LEU 100 HG 0.18 -0.04 -0.01 -0.04 1.64 1.72 1otgA1 LEU 100 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1otgA1 LEU 100 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 1otgA1 LEU 101 H 0.08 0.29 0.22 -0.55 8.37 8.41 1otgA1 LEU 101 HA 0.07 0.17 0.67 -0.75 4.35 4.50 1otgA1 LEU 101 HB2 0.03 0.07 -0.40 -0.04 1.64 1.30 1otgA1 LEU 101 HB3 0.03 0.06 -0.08 -0.04 1.64 1.60 1otgA1 LEU 101 HG -0.07 -0.03 -0.39 -0.04 1.64 1.12 1otgA1 LEU 101 HD13 -0.11 -0.01 -0.24 -0.04 0.93 0.52 1otgA1 LEU 101 HD23 -0.05 0.00 -0.21 -0.04 0.89 0.60 1otgA1 ALA 102 H 0.06 0.40 0.28 -0.55 8.40 8.59 1otgA1 ALA 102 HA 0.06 0.16 0.97 -0.75 4.34 4.77 1otgA1 ALA 102 HB3 0.07 -0.01 0.03 -0.04 1.41 1.46 1otgA1 LEU 103 H 0.08 0.24 0.17 -0.55 8.37 8.32 1otgA1 LEU 103 HA 0.03 0.25 0.87 -0.75 4.35 4.75 1otgA1 LEU 103 HB2 0.10 -0.00 0.09 -0.04 1.64 1.78 1otgA1 LEU 103 HB3 0.27 0.01 -0.04 -0.04 1.64 1.84 1otgA1 LEU 103 HG -0.04 0.02 -0.07 -0.04 1.64 1.51 1otgA1 LEU 103 HD13 -0.44 0.01 -0.18 -0.04 0.93 0.27 1otgA1 LEU 103 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1otgA1 SER 104 H 0.17 0.54 0.37 -0.55 8.46 9.00 1otgA1 SER 104 HA 0.10 0.12 0.70 -0.75 4.49 4.65 1otgA1 SER 104 HB2 0.21 0.00 0.06 -0.04 3.95 4.18 1otgA1 SER 104 HB3 0.10 0.07 0.00 -0.04 3.93 4.07 1otgA1 PHE 105 H 0.01 0.29 0.17 -0.55 8.34 8.26 1otgA1 PHE 105 HA -0.13 0.30 0.89 -0.75 4.62 4.92 1otgA1 PHE 105 HB2 0.13 0.05 -0.17 -0.04 3.15 3.12 1otgA1 PHE 105 HB3 -0.26 -0.03 -0.00 -0.04 3.06 2.72 1otgA1 PHE 105 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.15 1otgA1 PHE 105 HE2 0.18 -0.01 -0.11 -0.04 7.38 7.40 1otgA1 PHE 105 HZ 0.09 0.01 -0.12 -0.04 7.32 7.25 1otgA1 GLU 106 H -0.34 0.66 0.38 -0.55 8.60 8.75 1otgA1 GLU 106 HA -0.43 0.15 0.88 -0.75 4.29 4.14 1otgA1 GLU 106 HB2 -0.06 0.01 -0.06 -0.04 2.09 1.94 1otgA1 GLU 106 HB3 -0.11 0.01 0.06 -0.04 1.99 1.91 1otgA1 GLU 106 HG2 -0.15 0.07 -0.29 -0.04 2.34 1.93 1otgA1 GLU 106 HG3 -0.12 0.01 0.07 -0.04 2.34 2.26 1otgA1 ILE 107 H -0.28 0.19 0.16 -0.55 8.25 7.78 1otgA1 ILE 107 HA -0.16 0.30 1.14 -0.75 4.18 4.71 1otgA1 ILE 107 HB -0.13 -0.04 0.11 -0.04 1.89 1.79 1otgA1 ILE 107 HG12 -0.16 0.07 -0.08 -0.04 1.49 1.28 1otgA1 ILE 107 HG13 -0.57 -0.08 -0.22 -0.04 1.21 0.30 1otgA1 ILE 107 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 1otgA1 ILE 107 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1otgA1 GLU 108 H -0.03 0.65 0.34 -0.55 8.60 9.01 1otgA1 GLU 108 HA -0.03 0.22 1.14 -0.75 4.29 4.87 1otgA1 GLU 108 HB2 -0.00 -0.03 -0.13 -0.04 2.09 1.88 1otgA1 GLU 108 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1otgA1 GLU 108 HG2 -0.03 0.02 -0.15 -0.04 2.34 2.15 1otgA1 GLU 108 HG3 -0.03 -0.04 -0.20 -0.04 2.34 2.02 1otgA1 GLU 109 H -0.00 0.15 0.17 -0.55 8.60 8.37 1otgA1 GLU 109 HA 0.03 0.28 0.87 -0.75 4.29 4.72 1otgA1 GLU 109 HB2 -0.01 -0.07 0.08 -0.04 2.09 2.06 1otgA1 GLU 109 HB3 -0.00 0.15 -0.01 -0.04 1.99 2.08 1otgA1 GLU 109 HG2 0.02 0.15 -0.22 -0.04 2.34 2.25 1otgA1 GLU 109 HG3 0.01 -0.07 -0.17 -0.04 2.34 2.07 1otgA1 LEU 110 H 0.04 0.65 0.25 -0.55 8.37 8.76 1otgA1 LEU 110 HA 0.04 0.04 0.53 -0.75 4.35 4.21 1otgA1 LEU 110 HB2 0.05 -0.03 -0.04 -0.04 1.64 1.58 1otgA1 LEU 110 HB3 0.06 0.01 0.04 -0.04 1.64 1.71 1otgA1 LEU 110 HG 0.08 -0.05 -0.22 -0.04 1.64 1.41 1otgA1 LEU 110 HD13 0.15 0.01 -0.51 -0.04 0.93 0.53 1otgA1 LEU 110 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 1otgA1 HIS 111 H 0.12 0.12 0.09 -0.55 8.41 8.20 1otgA1 HIS 111 HA -0.01 0.11 0.46 -0.75 4.63 4.44 1otgA1 HIS 111 HB2 -0.00 0.08 0.13 -0.04 3.26 3.43 1otgA1 HIS 111 HB3 -0.02 0.05 -0.03 -0.04 3.20 3.16 1otgA1 HIS 111 HD2 0.00 0.06 0.05 -0.04 6.97 7.04 1otgA1 HIS 111 HE1 -0.01 0.09 0.02 -0.04 7.75 7.81 1otgA1 PRO 112 HA -0.07 0.08 0.36 -0.51 4.44 4.30 1otgA1 PRO 112 HB2 -0.12 0.04 0.00 -0.04 2.28 2.16 1otgA1 PRO 112 HB3 -0.10 0.03 0.10 -0.04 2.02 2.01 1otgA1 PRO 112 HG2 -0.33 0.03 0.10 -0.04 2.03 1.78 1otgA1 PRO 112 HG3 -0.19 0.05 0.11 -0.04 2.03 1.96 1otgA1 PRO 112 HD2 -1.37 0.04 0.22 -0.04 3.68 2.52 1otgA1 PRO 112 HD3 -0.32 0.24 0.26 -0.04 3.65 3.79 1otgA1 THR 113 H 0.44 -0.08 -0.19 -0.55 8.28 7.90 1otgA1 THR 113 HA -0.01 0.32 1.09 -0.75 4.39 5.03 1otgA1 THR 113 HB 0.02 0.03 -0.00 -0.04 4.32 4.32 1otgA1 THR 113 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 1otgA1 LEU 114 H 0.46 -0.04 -0.09 -0.55 8.37 8.16 1otgA1 LEU 114 HA -0.23 0.15 0.51 -0.75 4.35 4.03 1otgA1 LEU 114 HB2 -0.53 -0.04 0.18 -0.04 1.64 1.21 1otgA1 LEU 114 HB3 -0.07 0.04 0.15 -0.04 1.64 1.72 1otgA1 LEU 114 HG -0.61 -0.10 0.00 -0.04 1.64 0.89 1otgA1 LEU 114 HD13 -0.36 0.01 0.03 -0.04 0.93 0.57 1otgA1 LEU 114 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 1otgA1 ASN 115 H -0.52 0.58 -0.37 -0.55 8.53 7.67 1otgA1 ASN 115 HA -0.08 0.07 0.75 -0.75 4.76 4.74 1otgA1 ASN 115 HB2 -0.10 0.03 -0.34 -0.04 2.88 2.44 1otgA1 ASN 115 HB3 -0.16 0.01 -0.10 -0.04 2.79 2.51 1otgA1 ASN 115 HD21 0.04 -0.11 -0.05 -0.04 7.03 6.87 1otgA1 ASN 115 HD22 0.02 -0.03 -0.39 -0.04 7.74 7.30 1otgA1 PHE 116 H 0.14 0.25 0.16 -0.55 8.34 8.33 1otgA1 PHE 116 HA 0.02 0.16 0.83 -0.75 4.62 4.88 1otgA1 PHE 116 HB2 0.01 -0.02 0.00 -0.04 3.15 3.11 1otgA1 PHE 116 HB3 0.01 0.02 0.00 -0.04 3.06 3.05 1otgA1 PHE 116 HD2 0.00 0.01 -0.10 -0.04 7.28 7.15 1otgA1 PHE 116 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.22 1otgA1 PHE 116 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 1otgA1 LYS 117 H 0.12 0.31 0.20 -0.55 8.42 8.49 1otgA1 LYS 117 HA 0.11 0.16 0.67 -0.75 4.32 4.50 1otgA1 LYS 117 HB2 0.07 -0.04 -0.11 -0.04 1.87 1.75 1otgA1 LYS 117 HB3 0.09 0.09 0.03 -0.04 1.79 1.96 1otgA1 LYS 117 HG2 0.04 -0.10 -0.35 -0.04 1.46 1.00 1otgA1 LYS 117 HG3 0.03 0.01 -0.10 -0.04 1.46 1.35 1otgA1 LYS 117 HD2 0.06 0.01 -0.10 -0.04 1.69 1.62 1otgA1 LYS 117 HD3 0.08 0.05 -0.18 -0.04 1.68 1.58 1otgA1 LYS 117 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.89 1otgA1 LYS 117 HE3 0.01 0.01 -0.21 -0.04 2.99 2.75 1otgA1 GLN 118 H 0.08 0.26 0.00 -0.55 8.47 8.26 1otgA1 GLN 118 HA 0.05 0.06 0.57 -0.75 4.36 4.29 1otgA1 GLN 118 HB2 0.05 0.10 -0.08 -0.04 2.15 2.18 1otgA1 GLN 118 HB3 0.05 -0.00 0.06 -0.04 2.02 2.09 1otgA1 GLN 118 HG2 0.04 -0.05 -0.21 -0.04 2.40 2.14 1otgA1 GLN 118 HG3 0.04 0.02 0.00 -0.04 2.39 2.41 1otgA1 GLN 118 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1otgA1 GLN 118 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 1otgA1 ASN 119 H 0.07 0.24 0.04 -0.55 8.53 8.33 1otgA1 ASN 119 HA 0.08 0.14 0.86 -0.75 4.76 5.09 1otgA1 ASN 119 HB2 0.10 0.06 -0.15 -0.04 2.88 2.85 1otgA1 ASN 119 HB3 0.16 0.01 0.12 -0.04 2.79 3.04 1otgA1 ASN 119 HD21 0.01 0.36 -0.06 -0.04 7.03 7.30 1otgA1 ASN 119 HD22 0.16 0.00 -0.08 -0.04 7.74 7.78 1otgA1 ASN 120 H 0.06 0.23 0.09 -0.55 8.53 8.38 1otgA1 ASN 120 HA 0.08 0.15 0.62 -0.75 4.76 4.86 1otgA1 ASN 120 HB2 0.04 0.04 0.16 -0.04 2.88 3.08 1otgA1 ASN 120 HB3 0.04 0.02 0.08 -0.04 2.79 2.89 1otgA1 ASN 120 HD21 0.03 0.03 -0.00 -0.04 7.03 7.05 1otgA1 ASN 120 HD22 0.03 0.01 0.02 -0.04 7.74 7.75 1otgA1 VAL 121 H 0.12 0.16 -0.23 -0.55 8.24 7.74 1otgA1 VAL 121 HA 0.09 0.18 0.66 -0.75 4.13 4.30 1otgA1 VAL 121 HB 0.20 0.04 0.09 -0.04 2.12 2.41 1otgA1 VAL 121 HG13 0.08 0.00 -0.00 -0.04 0.97 1.01 1otgA1 VAL 121 HG23 0.23 0.02 -0.14 -0.04 0.95 1.02 1otgA1 HIS 122 H 0.25 0.21 -0.18 -0.55 8.41 8.15 1otgA1 HIS 122 HA 0.26 0.01 0.32 -0.75 4.63 4.46 1otgA1 HIS 122 HB2 0.07 0.10 0.05 -0.04 3.26 3.43 1otgA1 HIS 122 HB3 0.08 0.05 -0.14 -0.04 3.20 3.14 1otgA1 HIS 122 HD2 0.03 0.04 -0.03 -0.04 6.97 6.96 1otgA1 HIS 122 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 1otgA1 ALA 123 H 0.15 0.13 -0.61 -0.55 8.40 7.52 1otgA1 ALA 123 HA 0.07 0.05 0.31 -0.75 4.34 4.02 1otgA1 ALA 123 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1otgA1 LEU 124 H -0.03 0.25 -0.27 -0.55 8.37 7.77 1otgA1 LEU 124 HA -0.19 0.02 0.42 -0.75 4.35 3.86 1otgA1 LEU 124 HB2 -0.32 0.18 0.18 -0.04 1.64 1.65 1otgA1 LEU 124 HB3 -1.20 -0.02 -0.19 -0.04 1.64 0.19 1otgA1 LEU 124 HG -0.26 0.00 0.07 -0.04 1.64 1.41 1otgA1 LEU 124 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.81 1otgA1 LEU 124 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.67 1otgA1 PHE 125 H -0.00 0.12 -0.50 -0.55 8.34 7.41 1otgA1 PHE 125 HA -0.00 0.12 0.62 -0.75 4.62 4.61 1otgA1 PHE 125 HB2 -0.02 -0.10 0.17 -0.04 3.15 3.16 1otgA1 PHE 125 HB3 -0.01 0.04 0.14 -0.04 3.06 3.18 1otgA1 PHE 125 HD2 -0.04 0.04 -0.02 -0.04 7.28 7.22 1otgA1 PHE 125 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.20 1otgA1 PHE 125 HZ -0.03 0.01 -0.06 -0.04 7.32 7.19 1otgA1 LYS 126 H 0.28 -0.04 0.05 -0.55 8.42 8.16 1otgA1 LYS 126 HA 0.14 -0.01 0.19 -0.75 4.32 3.88 1otgA1 LYS 126 HB2 0.12 -0.09 0.03 -0.04 1.87 1.89 1otgA1 LYS 126 HB3 0.12 0.32 -0.19 -0.04 1.79 1.99 1otgA1 LYS 126 HG2 0.05 -0.08 0.07 -0.04 1.46 1.45 1otgA1 LYS 126 HG3 0.05 -0.07 0.04 -0.04 1.46 1.44 1otgA1 LYS 126 HD2 0.03 -0.11 0.06 -0.04 1.69 1.62 1otgA1 LYS 126 HD3 0.04 0.50 0.21 -0.04 1.68 2.39 1otgA1 LYS 126 HE2 0.05 -0.16 -0.13 -0.04 2.99 2.71 1otgA1 LYS 126 HE3 0.03 -0.10 -0.01 -0.04 2.99 2.87