============================================================================= 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 8 0.900 113.032 327.296 211.972 -99.200 -91.000 TRP 16 1.040 104.795 331.773 210.205 -99.200 -91.000 TRP6 16 1.020 104.307 331.033 208.016 -99.200 -91.000 PHE 18 1.000 114.279 335.502 207.932 -99.200 -91.000 PHE 21 1.000 108.052 343.325 207.311 -99.200 -91.000 TRP 36 1.040 106.546 350.414 186.033 -99.200 -91.000 TRP6 36 1.020 106.798 351.161 188.274 -99.200 -91.000 HIS 38 0.900 107.539 342.044 180.887 -99.200 -91.000 HIS 41 0.900 97.058 351.157 177.118 -99.200 -91.000 PHE 47 1.000 82.884 345.701 165.211 -99.200 -91.000 TYR 50 0.840 84.752 336.966 164.319 -99.200 -91.000 HIS 51 0.900 76.283 337.593 163.218 -99.200 -91.000 HIS 52 0.900 82.115 334.158 168.002 -99.200 -91.000 PHE 60 1.000 74.610 344.651 179.140 -99.200 -91.000 TRP 62 1.040 74.377 349.242 182.956 -99.200 -91.000 TRP6 62 1.020 74.116 346.962 183.530 -99.200 -91.000 HIS 67 0.900 77.554 352.463 175.539 -99.200 -91.000 PHE 69 1.000 78.243 348.235 186.561 -99.200 -91.000 PHE 70 1.000 83.798 347.498 186.332 -99.200 -91.000 HIS 71 0.900 81.846 350.864 176.111 -99.200 -91.000 TYR 82 0.840 87.027 349.067 168.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocrG1 ALA 1 HA 0.00 -0.06 0.13 -0.75 4.34 3.65 1ocrG1 ALA 1 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1ocrG1 SER 2 H 0.00 0.14 0.05 -0.55 8.46 8.11 1ocrG1 SER 2 HA 0.00 0.13 0.47 -0.75 4.49 4.34 1ocrG1 SER 2 HB2 0.00 0.12 -0.03 -0.04 3.95 4.00 1ocrG1 SER 2 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 1ocrG1 ALA 3 H 0.00 0.29 0.17 -0.55 8.40 8.31 1ocrG1 ALA 3 HA 0.00 0.05 0.42 -0.75 4.34 4.06 1ocrG1 ALA 3 HB3 0.01 0.05 -0.03 -0.04 1.41 1.40 1ocrG1 ALA 4 H 0.00 0.15 -0.01 -0.55 8.40 8.00 1ocrG1 ALA 4 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1ocrG1 ALA 4 HB3 0.00 0.07 0.13 -0.04 1.41 1.58 1ocrG1 LYS 5 H 0.00 0.20 0.06 -0.55 8.42 8.13 1ocrG1 LYS 5 HA 0.01 0.20 0.78 -0.75 4.32 4.55 1ocrG1 LYS 5 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 1ocrG1 LYS 5 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1ocrG1 LYS 5 HG2 0.00 -0.09 0.01 -0.04 1.46 1.34 1ocrG1 LYS 5 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.45 1ocrG1 LYS 5 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1ocrG1 LYS 5 HD3 0.01 0.07 -0.05 -0.04 1.68 1.68 1ocrG1 LYS 5 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1ocrG1 LYS 5 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ocrG1 GLY 6 H 0.01 0.11 -0.31 -0.55 8.43 7.69 1ocrG1 GLY 6 HA2 0.00 -0.00 0.28 -0.51 4.01 3.79 1ocrG1 GLY 6 HA3 0.01 0.14 0.66 -0.51 4.01 4.31 1ocrG1 ASP 7 H 0.01 0.12 0.13 -0.55 8.40 8.12 1ocrG1 ASP 7 HA 0.01 0.22 0.90 -0.75 4.63 5.01 1ocrG1 ASP 7 HB2 0.03 -0.01 -0.04 -0.04 2.71 2.65 1ocrG1 ASP 7 HB3 0.09 0.04 -0.00 -0.04 2.70 2.78 1ocrG1 HIS 8 H 0.03 0.05 0.07 -0.55 8.41 8.02 1ocrG1 HIS 8 HA -0.11 -0.03 0.47 -0.75 4.63 4.20 1ocrG1 HIS 8 HB2 -0.13 0.17 -0.03 -0.04 3.26 3.23 1ocrG1 HIS 8 HB3 -0.19 -0.02 0.22 -0.04 3.20 3.17 1ocrG1 HIS 8 HD2 -0.13 -0.06 0.07 -0.04 6.97 6.80 1ocrG1 HIS 8 HE1 -0.04 -0.02 0.04 -0.04 7.75 7.69 1ocrG1 GLY 9 H -0.22 0.11 0.03 -0.55 8.43 7.80 1ocrG1 GLY 9 HA2 -0.41 0.15 0.42 -0.51 4.01 3.66 1ocrG1 GLY 9 HA3 -0.19 0.06 0.32 -0.51 4.01 3.69 1ocrG1 GLY 10 H -0.43 0.23 -0.01 -0.55 8.43 7.67 1ocrG1 GLY 10 HA2 0.12 0.04 0.34 -0.51 4.01 4.00 1ocrG1 GLY 10 HA3 -0.03 0.11 0.39 -0.51 4.01 3.97 1ocrG1 THR 11 H 0.35 0.12 0.08 -0.55 8.28 8.28 1ocrG1 THR 11 HA 0.21 -0.09 0.43 -0.75 4.39 4.18 1ocrG1 THR 11 HB 0.05 0.01 -0.03 -0.04 4.32 4.31 1ocrG1 THR 11 HG23 0.05 0.00 -0.05 -0.04 1.22 1.18 1ocrG1 GLY 12 H 0.21 0.09 0.02 -0.55 8.43 8.20 1ocrG1 GLY 12 HA2 0.10 0.06 0.44 -0.51 4.01 4.10 1ocrG1 GLY 12 HA3 0.09 0.22 0.74 -0.51 4.01 4.54 1ocrG1 ALA 13 H 0.11 0.25 0.16 -0.55 8.40 8.38 1ocrG1 ALA 13 HA 0.23 0.09 0.45 -0.75 4.34 4.36 1ocrG1 ALA 13 HB3 0.09 0.05 0.10 -0.04 1.41 1.60 1ocrG1 ARG 14 H 0.09 0.06 -0.27 -0.55 8.46 7.79 1ocrG1 ARG 14 HA 0.11 0.13 0.45 -0.75 4.34 4.28 1ocrG1 ARG 14 HB2 0.06 0.04 0.07 -0.04 1.90 2.03 1ocrG1 ARG 14 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 1ocrG1 ARG 14 HG2 -0.00 0.04 -0.12 -0.04 1.67 1.55 1ocrG1 ARG 14 HG3 0.09 -0.03 -0.02 -0.04 1.67 1.67 1ocrG1 ARG 14 HD2 0.06 0.03 -0.00 -0.04 3.22 3.27 1ocrG1 ARG 14 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1ocrG1 THR 15 H 0.06 0.11 -0.33 -0.55 8.28 7.57 1ocrG1 THR 15 HA -0.04 0.11 0.36 -0.75 4.39 4.07 1ocrG1 THR 15 HB -0.17 0.06 -0.17 -0.04 4.32 3.99 1ocrG1 THR 15 HG23 -0.39 0.00 -0.26 -0.04 1.22 0.53 1ocrG1 TRP 16 H 0.19 0.41 -0.18 -0.55 7.97 7.84 1ocrG1 TRP 16 HA 0.04 0.06 0.30 -0.75 4.62 4.26 1ocrG1 TRP 16 HB2 0.01 0.04 0.06 -0.04 3.23 3.29 1ocrG1 TRP 16 HB3 -0.01 0.03 0.03 -0.04 3.23 3.23 1ocrG1 TRP 16 HD1 -0.00 0.02 -0.15 -0.04 7.22 7.06 1ocrG1 TRP 16 HE1 -0.03 -0.24 -0.03 -0.04 10.20 9.86 1ocrG1 TRP 16 HE3 -0.01 -0.01 -0.00 -0.04 7.59 7.52 1ocrG1 TRP 16 HZ2 -0.02 -0.00 -0.04 -0.04 7.44 7.33 1ocrG1 TRP 16 HZ3 -0.01 0.03 -0.04 -0.04 7.13 7.07 1ocrG1 TRP 16 HH2 -0.01 0.07 -0.03 -0.04 7.19 7.17 1ocrG1 ARG 17 H 0.18 0.31 -0.55 -0.55 8.46 7.85 1ocrG1 ARG 17 HA 0.03 0.06 0.54 -0.75 4.34 4.20 1ocrG1 ARG 17 HB2 0.15 0.18 0.18 -0.04 1.90 2.37 1ocrG1 ARG 17 HB3 0.20 0.09 0.11 -0.04 1.80 2.16 1ocrG1 ARG 17 HG2 0.11 -0.04 0.10 -0.04 1.67 1.80 1ocrG1 ARG 17 HG3 0.17 -0.01 0.02 -0.04 1.67 1.80 1ocrG1 ARG 17 HD2 0.38 0.01 -0.13 -0.04 3.22 3.43 1ocrG1 ARG 17 HD3 0.53 -0.00 -0.01 -0.04 3.22 3.69 1ocrG1 PHE 18 H 0.25 0.48 -0.12 -0.55 8.34 8.39 1ocrG1 PHE 18 HA 0.09 0.01 0.37 -0.75 4.62 4.33 1ocrG1 PHE 18 HB2 0.02 0.06 0.16 -0.04 3.15 3.35 1ocrG1 PHE 18 HB3 -0.05 0.24 0.27 -0.04 3.06 3.48 1ocrG1 PHE 18 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1ocrG1 PHE 18 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 1ocrG1 PHE 18 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 1ocrG1 LEU 19 H 0.07 0.55 -0.07 -0.55 8.37 8.39 1ocrG1 LEU 19 HA -0.06 0.08 0.43 -0.75 4.35 4.04 1ocrG1 LEU 19 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 1ocrG1 LEU 19 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.52 1ocrG1 LEU 19 HG -0.17 0.17 0.01 -0.04 1.64 1.61 1ocrG1 LEU 19 HD13 -0.72 -0.04 -0.06 -0.04 0.93 0.07 1ocrG1 LEU 19 HD23 -0.01 0.04 -0.00 -0.04 0.89 0.88 1ocrG1 THR 20 H 0.00 0.43 -0.38 -0.55 8.28 7.78 1ocrG1 THR 20 HA -0.05 -0.05 0.46 -0.75 4.39 4.00 1ocrG1 THR 20 HB -0.38 0.11 0.27 -0.04 4.32 4.28 1ocrG1 THR 20 HG23 -0.45 -0.02 -0.07 -0.04 1.22 0.63 1ocrG1 PHE 21 H -0.06 0.63 -0.04 -0.55 8.34 8.32 1ocrG1 PHE 21 HA -0.03 0.07 0.71 -0.75 4.62 4.62 1ocrG1 PHE 21 HB2 -0.06 0.07 0.06 -0.04 3.15 3.18 1ocrG1 PHE 21 HB3 -0.05 -0.01 0.04 -0.04 3.06 3.00 1ocrG1 PHE 21 HD2 0.01 0.02 -0.00 -0.04 7.28 7.27 1ocrG1 PHE 21 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.34 1ocrG1 PHE 21 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1ocrG1 GLY 22 H -0.12 0.53 -0.07 -0.55 8.43 8.22 1ocrG1 GLY 22 HA2 -0.12 0.13 0.80 -0.51 4.01 4.31 1ocrG1 GLY 22 HA3 -0.35 0.04 0.34 -0.51 4.01 3.53 1ocrG1 LEU 23 H -0.06 0.29 -0.11 -0.55 8.37 7.94 1ocrG1 LEU 23 HA -0.04 0.17 0.84 -0.75 4.35 4.58 1ocrG1 LEU 23 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 1ocrG1 LEU 23 HB3 -0.04 0.04 0.19 -0.04 1.64 1.80 1ocrG1 LEU 23 HG -0.00 0.00 -0.24 -0.04 1.64 1.36 1ocrG1 LEU 23 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1ocrG1 LEU 23 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1ocrG1 ALA 24 H -0.02 0.54 0.26 -0.55 8.40 8.63 1ocrG1 ALA 24 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1ocrG1 ALA 24 HB3 0.00 0.02 0.18 -0.04 1.41 1.58 1ocrG1 LEU 25 H -0.00 0.64 0.18 -0.55 8.37 8.63 1ocrG1 LEU 25 HA 0.02 -0.01 0.44 -0.75 4.35 4.04 1ocrG1 LEU 25 HB2 0.10 0.12 0.15 -0.04 1.64 1.97 1ocrG1 LEU 25 HB3 0.08 -0.04 0.01 -0.04 1.64 1.64 1ocrG1 LEU 25 HG -0.03 0.11 0.09 -0.04 1.64 1.78 1ocrG1 LEU 25 HD13 0.20 -0.01 -0.00 -0.04 0.93 1.07 1ocrG1 LEU 25 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 1ocrG1 PRO 26 HA 0.00 0.01 0.49 -0.51 4.44 4.44 1ocrG1 PRO 26 HB2 -0.02 0.11 -0.07 -0.04 2.28 2.27 1ocrG1 PRO 26 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.99 1ocrG1 PRO 26 HG2 -0.02 0.13 -0.25 -0.04 2.03 1.85 1ocrG1 PRO 26 HG3 0.00 0.02 -0.03 -0.04 2.03 1.98 1ocrG1 PRO 26 HD2 -0.01 -0.02 -0.82 -0.04 3.68 2.80 1ocrG1 PRO 26 HD3 0.04 0.13 -0.16 -0.04 3.65 3.62 1ocrG1 SER 27 H -0.00 0.61 -0.23 -0.55 8.46 8.28 1ocrG1 SER 27 HA -0.01 -0.02 0.40 -0.75 4.49 4.11 1ocrG1 SER 27 HB2 0.00 0.24 0.18 -0.04 3.95 4.34 1ocrG1 SER 27 HB3 -0.00 -0.09 0.00 -0.04 3.93 3.80 1ocrG1 VAL 28 H 0.01 0.39 -0.17 -0.55 8.24 7.92 1ocrG1 VAL 28 HA 0.01 0.02 0.50 -0.75 4.13 3.90 1ocrG1 VAL 28 HB 0.02 0.16 0.18 -0.04 2.12 2.44 1ocrG1 VAL 28 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 1ocrG1 VAL 28 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 1ocrG1 ALA 29 H 0.01 0.46 -0.15 -0.55 8.40 8.17 1ocrG1 ALA 29 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1ocrG1 ALA 29 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1ocrG1 LEU 30 H -0.02 0.58 -0.08 -0.55 8.37 8.30 1ocrG1 LEU 30 HA -0.06 0.01 0.42 -0.75 4.35 3.97 1ocrG1 LEU 30 HB2 -0.03 0.12 0.18 -0.04 1.64 1.87 1ocrG1 LEU 30 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.51 1ocrG1 LEU 30 HG -0.03 0.19 0.04 -0.04 1.64 1.81 1ocrG1 LEU 30 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1ocrG1 LEU 30 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 1ocrG1 CYS 31 H -0.02 0.65 -0.04 -0.55 8.50 8.54 1ocrG1 CYS 31 HA -0.04 -0.01 0.53 -0.75 4.58 4.30 1ocrG1 CYS 31 HB2 -0.00 0.11 0.13 -0.04 2.97 3.17 1ocrG1 CYS 31 HB3 -0.01 -0.05 0.07 -0.04 2.97 2.94 1ocrG1 THR 32 H 0.00 0.39 -0.51 -0.55 8.28 7.61 1ocrG1 THR 32 HA 0.08 0.03 0.50 -0.75 4.39 4.25 1ocrG1 THR 32 HB 0.05 0.11 0.18 -0.04 4.32 4.62 1ocrG1 THR 32 HG23 0.27 -0.03 -0.12 -0.04 1.22 1.30 1ocrG1 LEU 33 H -0.08 0.59 0.01 -0.55 8.37 8.35 1ocrG1 LEU 33 HA -0.47 0.01 0.42 -0.75 4.35 3.55 1ocrG1 LEU 33 HB2 -0.20 0.05 0.15 -0.04 1.64 1.60 1ocrG1 LEU 33 HB3 -0.15 0.12 0.25 -0.04 1.64 1.82 1ocrG1 LEU 33 HG -0.32 -0.03 -0.03 -0.04 1.64 1.22 1ocrG1 LEU 33 HD13 -0.25 -0.01 0.01 -0.04 0.93 0.63 1ocrG1 LEU 33 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 1ocrG1 ASN 34 H -0.11 0.65 -0.06 -0.55 8.53 8.47 1ocrG1 ASN 34 HA -0.23 0.03 0.37 -0.75 4.76 4.17 1ocrG1 ASN 34 HB2 -0.15 0.02 0.11 -0.04 2.88 2.81 1ocrG1 ASN 34 HB3 -0.13 0.05 0.20 -0.04 2.79 2.87 1ocrG1 ASN 34 HD21 -0.17 -0.03 -0.06 -0.04 7.03 6.73 1ocrG1 ASN 34 HD22 -0.12 0.02 0.00 -0.04 7.74 7.60 1ocrG1 SER 35 H -0.04 0.67 -0.10 -0.55 8.46 8.45 1ocrG1 SER 35 HA 0.00 -0.05 0.24 -0.75 4.49 3.92 1ocrG1 SER 35 HB2 0.07 0.14 0.18 -0.04 3.95 4.29 1ocrG1 SER 35 HB3 0.06 -0.07 0.20 -0.04 3.93 4.08 1ocrG1 TRP 36 H 0.11 0.22 -1.12 -0.55 7.97 6.63 1ocrG1 TRP 36 HA -0.00 0.13 0.86 -0.75 4.62 4.86 1ocrG1 TRP 36 HB2 -0.01 -0.03 0.04 -0.04 3.23 3.19 1ocrG1 TRP 36 HB3 -0.02 0.34 0.06 -0.04 3.23 3.57 1ocrG1 TRP 36 HD1 0.00 0.01 0.03 -0.04 7.22 7.21 1ocrG1 TRP 36 HE1 -0.00 -0.05 -0.01 -0.04 10.20 10.09 1ocrG1 TRP 36 HE3 -0.01 0.07 -0.08 -0.04 7.59 7.53 1ocrG1 TRP 36 HZ2 -0.00 -0.04 -0.01 -0.04 7.44 7.35 1ocrG1 TRP 36 HZ3 -0.01 -0.04 -0.05 -0.04 7.13 7.00 1ocrG1 TRP 36 HH2 -0.00 -0.04 -0.02 -0.04 7.19 7.08 1ocrG1 LEU 37 H 0.02 0.46 0.25 -0.55 8.37 8.55 1ocrG1 LEU 37 HA 0.11 0.08 0.60 -0.75 4.35 4.38 1ocrG1 LEU 37 HB2 -0.10 0.23 0.16 -0.04 1.64 1.89 1ocrG1 LEU 37 HB3 0.10 -0.07 0.17 -0.04 1.64 1.80 1ocrG1 LEU 37 HG -0.02 -0.04 0.09 -0.04 1.64 1.62 1ocrG1 LEU 37 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.60 1ocrG1 LEU 37 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.69 1ocrG1 HIS 38 H 0.23 -0.05 -0.63 -0.55 8.41 7.41 1ocrG1 HIS 38 HA 0.04 0.12 0.65 -0.75 4.63 4.69 1ocrG1 HIS 38 HB2 0.05 0.03 -0.09 -0.04 3.26 3.21 1ocrG1 HIS 38 HB3 0.04 -0.07 -0.22 -0.04 3.20 2.91 1ocrG1 HIS 38 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 1ocrG1 HIS 38 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.65 1ocrG1 SER 39 H 0.18 0.10 -0.24 -0.55 8.46 7.95 1ocrG1 SER 39 HA 0.09 -0.03 0.62 -0.75 4.49 4.42 1ocrG1 SER 39 HB2 0.10 0.32 0.24 -0.04 3.95 4.57 1ocrG1 SER 39 HB3 0.03 0.00 0.08 -0.04 3.93 4.00 1ocrG1 GLY 40 H 0.05 0.12 0.02 -0.55 8.43 8.07 1ocrG1 GLY 40 HA2 -0.05 0.19 0.74 -0.51 4.01 4.39 1ocrG1 GLY 40 HA3 0.02 -0.02 0.33 -0.51 4.01 3.82 1ocrG1 HIS 41 H 0.09 0.22 0.09 -0.55 8.41 8.26 1ocrG1 HIS 41 HA 0.01 0.09 0.67 -0.75 4.63 4.65 1ocrG1 HIS 41 HB2 0.00 -0.06 -0.16 -0.04 3.26 3.00 1ocrG1 HIS 41 HB3 0.00 0.03 -0.14 -0.04 3.20 3.05 1ocrG1 HIS 41 HD2 -0.01 -0.05 -0.05 -0.04 6.97 6.82 1ocrG1 HIS 41 HE1 -0.00 -0.04 0.03 -0.04 7.75 7.69 1ocrG1 ARG 42 H 0.15 0.15 0.08 -0.55 8.46 8.29 1ocrG1 ARG 42 HA 0.05 0.05 0.64 -0.75 4.34 4.32 1ocrG1 ARG 42 HB2 0.04 0.06 0.08 -0.04 1.90 2.04 1ocrG1 ARG 42 HB3 0.06 -0.03 0.09 -0.04 1.80 1.88 1ocrG1 ARG 42 HG2 0.03 -0.07 0.08 -0.04 1.67 1.67 1ocrG1 ARG 42 HG3 0.02 0.12 -0.15 -0.04 1.67 1.61 1ocrG1 ARG 42 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 1ocrG1 ARG 42 HD3 0.04 0.01 0.01 -0.04 3.22 3.25 1ocrG1 GLU 43 H 0.02 0.09 0.15 -0.55 8.60 8.31 1ocrG1 GLU 43 HA -0.03 0.02 0.49 -0.75 4.29 4.01 1ocrG1 GLU 43 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 1ocrG1 GLU 43 HB3 -0.01 0.10 -0.04 -0.04 1.99 2.00 1ocrG1 GLU 43 HG2 0.01 0.01 0.06 -0.04 2.34 2.39 1ocrG1 GLU 43 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 1ocrG1 ARG 44 H -0.08 0.05 0.14 -0.55 8.46 8.02 1ocrG1 ARG 44 HA -0.01 0.09 0.44 -0.75 4.34 4.11 1ocrG1 ARG 44 HB2 -0.14 0.14 0.22 -0.04 1.90 2.07 1ocrG1 ARG 44 HB3 -0.16 -0.06 0.19 -0.04 1.80 1.74 1ocrG1 ARG 44 HG2 -0.19 -0.13 0.10 -0.04 1.67 1.40 1ocrG1 ARG 44 HG3 -0.28 0.05 -0.14 -0.04 1.67 1.25 1ocrG1 ARG 44 HD2 -0.79 0.28 0.14 -0.04 3.22 2.81 1ocrG1 ARG 44 HD3 -0.33 -0.08 0.12 -0.04 3.22 2.89 1ocrG1 PRO 45 HA 0.08 -0.03 0.44 -0.51 4.44 4.42 1ocrG1 PRO 45 HB2 0.17 0.03 0.00 -0.04 2.28 2.45 1ocrG1 PRO 45 HB3 0.10 -0.02 0.10 -0.04 2.02 2.16 1ocrG1 PRO 45 HG2 0.10 0.02 0.11 -0.04 2.03 2.22 1ocrG1 PRO 45 HG3 0.07 0.04 0.12 -0.04 2.03 2.22 1ocrG1 PRO 45 HD2 0.18 0.15 0.23 -0.04 3.68 4.20 1ocrG1 PRO 45 HD3 0.06 0.12 0.26 -0.04 3.65 4.04 1ocrG1 ALA 46 H 0.09 0.05 0.15 -0.55 8.40 8.14 1ocrG1 ALA 46 HA 0.16 0.04 0.42 -0.75 4.34 4.20 1ocrG1 ALA 46 HB3 0.06 0.00 0.08 -0.04 1.41 1.51 1ocrG1 PHE 47 H 0.33 0.09 0.18 -0.55 8.34 8.40 1ocrG1 PHE 47 HA 0.01 0.14 0.67 -0.75 4.62 4.68 1ocrG1 PHE 47 HB2 -0.01 0.02 0.09 -0.04 3.15 3.21 1ocrG1 PHE 47 HB3 0.07 -0.03 0.17 -0.04 3.06 3.22 1ocrG1 PHE 47 HD2 -0.14 0.01 -0.10 -0.04 7.28 7.01 1ocrG1 PHE 47 HE2 -0.10 0.07 -0.23 -0.04 7.38 7.08 1ocrG1 PHE 47 HZ -0.10 0.33 -0.28 -0.04 7.32 7.23 1ocrG1 ILE 48 H -0.53 0.29 0.15 -0.55 8.25 7.61 1ocrG1 ILE 48 HA -0.52 0.19 0.73 -0.75 4.18 3.82 1ocrG1 ILE 48 HB -0.31 0.05 -0.02 -0.04 1.89 1.56 1ocrG1 ILE 48 HG12 -1.55 -0.11 -0.24 -0.04 1.49 -0.45 1ocrG1 ILE 48 HG13 -0.65 0.07 -0.16 -0.04 1.21 0.43 1ocrG1 ILE 48 HG23 -0.17 0.01 -0.12 -0.04 0.93 0.62 1ocrG1 ILE 48 HD13 -0.56 -0.01 -0.06 -0.04 0.88 0.21 1ocrG1 PRO 49 HA -0.54 0.16 0.43 -0.51 4.44 3.97 1ocrG1 PRO 49 HB2 -0.25 0.02 0.17 -0.04 2.28 2.18 1ocrG1 PRO 49 HB3 -0.17 0.10 0.08 -0.04 2.02 1.99 1ocrG1 PRO 49 HG2 -0.27 -0.02 0.02 -0.04 2.03 1.72 1ocrG1 PRO 49 HG3 -0.15 0.04 0.06 -0.04 2.03 1.94 1ocrG1 PRO 49 HD2 -0.41 0.07 0.16 -0.04 3.68 3.46 1ocrG1 PRO 49 HD3 -0.48 0.18 0.04 -0.04 3.65 3.35 1ocrG1 TYR 50 H -0.30 0.53 0.26 -0.55 8.29 8.23 1ocrG1 TYR 50 HA -0.16 0.02 0.43 -0.75 4.56 4.09 1ocrG1 TYR 50 HB2 -0.35 0.05 0.11 -0.04 3.06 2.83 1ocrG1 TYR 50 HB3 -0.38 -0.15 0.02 -0.04 2.98 2.44 1ocrG1 TYR 50 HD2 -0.04 0.02 0.05 -0.04 7.15 7.13 1ocrG1 TYR 50 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1ocrG1 HIS 51 H 0.22 0.08 0.19 -0.55 8.41 8.35 1ocrG1 HIS 51 HA 0.03 0.29 0.65 -0.75 4.63 4.85 1ocrG1 HIS 51 HB2 0.10 -0.06 0.11 -0.04 3.26 3.37 1ocrG1 HIS 51 HB3 0.05 0.01 0.09 -0.04 3.20 3.31 1ocrG1 HIS 51 HD2 0.06 -0.07 0.06 -0.04 6.97 6.98 1ocrG1 HIS 51 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1ocrG1 HIS 52 H 0.16 0.00 -0.12 -0.55 8.41 7.91 1ocrG1 HIS 52 HA 0.05 0.17 0.65 -0.75 4.63 4.74 1ocrG1 HIS 52 HB2 0.00 0.02 0.15 -0.04 3.26 3.38 1ocrG1 HIS 52 HB3 0.02 -0.02 0.06 -0.04 3.20 3.22 1ocrG1 HIS 52 HD2 -0.06 0.00 -0.06 -0.04 6.97 6.81 1ocrG1 HIS 52 HE1 -0.78 0.01 -0.01 -0.04 7.75 6.92 1ocrG1 LEU 53 H -0.14 0.31 -0.61 -0.55 8.37 7.39 1ocrG1 LEU 53 HA -0.05 0.12 0.72 -0.75 4.35 4.39 1ocrG1 LEU 53 HB2 -0.14 0.11 -0.06 -0.04 1.64 1.51 1ocrG1 LEU 53 HB3 -0.05 -0.06 0.10 -0.04 1.64 1.59 1ocrG1 LEU 53 HG -0.81 -0.14 -0.34 -0.04 1.64 0.31 1ocrG1 LEU 53 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.82 1ocrG1 LEU 53 HD23 -0.05 0.06 0.02 -0.04 0.89 0.88 1ocrG1 ARG 54 H 0.03 0.10 0.07 -0.55 8.46 8.10 1ocrG1 ARG 54 HA 0.07 -0.01 0.30 -0.75 4.34 3.95 1ocrG1 ARG 54 HB2 0.03 0.08 -0.29 -0.04 1.90 1.69 1ocrG1 ARG 54 HB3 0.04 -0.02 0.14 -0.04 1.80 1.92 1ocrG1 ARG 54 HG2 0.09 0.03 -0.51 -0.04 1.67 1.24 1ocrG1 ARG 54 HG3 0.07 0.01 -0.04 -0.04 1.67 1.66 1ocrG1 ARG 54 HD2 0.08 0.12 -0.05 -0.04 3.22 3.33 1ocrG1 ARG 54 HD3 0.06 -0.13 0.03 -0.04 3.22 3.13 1ocrG1 ILE 55 H 0.05 -0.04 -0.25 -0.55 8.25 7.45 1ocrG1 ILE 55 HA 0.01 0.18 0.40 -0.75 4.18 4.02 1ocrG1 ILE 55 HB 0.03 -0.07 0.00 -0.04 1.89 1.82 1ocrG1 ILE 55 HG12 0.03 -0.06 -0.37 -0.04 1.49 1.06 1ocrG1 ILE 55 HG13 0.04 -0.03 -0.10 -0.04 1.21 1.08 1ocrG1 ILE 55 HG23 -0.01 -0.03 -0.16 -0.04 0.93 0.70 1ocrG1 ILE 55 HD13 0.04 0.03 -0.07 -0.04 0.88 0.84 1ocrG1 ARG 56 H -0.03 0.22 0.02 -0.55 8.46 8.12 1ocrG1 ARG 56 HA -0.18 0.11 0.65 -0.75 4.34 4.16 1ocrG1 ARG 56 HB2 -0.06 0.01 0.15 -0.04 1.90 1.96 1ocrG1 ARG 56 HB3 -0.13 -0.01 0.01 -0.04 1.80 1.63 1ocrG1 ARG 56 HG2 -0.03 0.11 -0.66 -0.04 1.67 1.05 1ocrG1 ARG 56 HG3 -0.05 -0.03 -0.04 -0.04 1.67 1.50 1ocrG1 ARG 56 HD2 -0.14 0.01 0.05 -0.04 3.22 3.11 1ocrG1 ARG 56 HD3 -0.17 0.07 0.07 -0.04 3.22 3.15 1ocrG1 THR 57 H -0.13 0.14 0.05 -0.55 8.28 7.79 1ocrG1 THR 57 HA -0.06 0.19 0.82 -0.75 4.39 4.59 1ocrG1 THR 57 HB -0.04 0.01 0.10 -0.04 4.32 4.35 1ocrG1 THR 57 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1ocrG1 LYS 58 H -0.20 0.15 -0.00 -0.55 8.42 7.82 1ocrG1 LYS 58 HA -0.12 0.15 0.47 -0.75 4.32 4.07 1ocrG1 LYS 58 HB2 -0.09 0.09 -0.07 -0.04 1.87 1.76 1ocrG1 LYS 58 HB3 -0.14 -0.10 -0.05 -0.04 1.79 1.46 1ocrG1 LYS 58 HG2 -0.13 0.09 -0.19 -0.04 1.46 1.19 1ocrG1 LYS 58 HG3 -0.10 0.05 0.06 -0.04 1.46 1.43 1ocrG1 LYS 58 HD2 -0.05 0.00 0.00 -0.04 1.69 1.61 1ocrG1 LYS 58 HD3 -0.05 -0.06 -0.04 -0.04 1.68 1.48 1ocrG1 LYS 58 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 1ocrG1 LYS 58 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1ocrG1 PRO 59 HA -0.33 0.15 0.68 -0.51 4.44 4.43 1ocrG1 PRO 59 HB2 -0.14 0.07 -0.00 -0.04 2.28 2.17 1ocrG1 PRO 59 HB3 -0.14 0.07 0.13 -0.04 2.02 2.04 1ocrG1 PRO 59 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.94 1ocrG1 PRO 59 HG3 -0.09 0.03 0.04 -0.04 2.03 1.98 1ocrG1 PRO 59 HD2 -0.11 0.08 0.18 -0.04 3.68 3.80 1ocrG1 PRO 59 HD3 -0.12 0.15 0.03 -0.04 3.65 3.67 1ocrG1 PHE 60 H -0.38 0.27 0.18 -0.55 8.34 7.85 1ocrG1 PHE 60 HA -0.57 0.03 0.39 -0.75 4.62 3.71 1ocrG1 PHE 60 HB2 -0.92 -0.09 0.04 -0.04 3.15 2.13 1ocrG1 PHE 60 HB3 -2.67 -0.02 0.02 -0.04 3.06 0.35 1ocrG1 PHE 60 HD2 -0.34 -0.05 -0.21 -0.04 7.28 6.64 1ocrG1 PHE 60 HE2 0.05 0.02 -0.12 -0.04 7.38 7.30 1ocrG1 PHE 60 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 1ocrG1 SER 61 H -0.23 0.10 0.13 -0.55 8.46 7.91 1ocrG1 SER 61 HA -0.02 0.19 0.51 -0.75 4.49 4.42 1ocrG1 SER 61 HB2 0.18 -0.01 0.22 -0.04 3.95 4.31 1ocrG1 SER 61 HB3 0.08 0.06 0.11 -0.04 3.93 4.13 1ocrG1 TRP 62 H -0.38 0.39 -0.65 -0.55 7.97 6.78 1ocrG1 TRP 62 HA 0.04 0.13 0.62 -0.75 4.62 4.66 1ocrG1 TRP 62 HB2 -0.00 -0.02 0.03 -0.04 3.23 3.19 1ocrG1 TRP 62 HB3 0.08 0.13 -0.23 -0.04 3.23 3.18 1ocrG1 TRP 62 HD1 -0.09 -0.02 -0.32 -0.04 7.22 6.75 1ocrG1 TRP 62 HE1 -0.18 0.19 -0.20 -0.04 10.20 9.97 1ocrG1 TRP 62 HE3 0.17 0.09 -0.26 -0.04 7.59 7.55 1ocrG1 TRP 62 HZ2 -0.31 -0.15 0.03 -0.04 7.44 6.97 1ocrG1 TRP 62 HZ3 0.20 0.04 -0.01 -0.04 7.13 7.32 1ocrG1 TRP 62 HH2 0.21 0.02 0.00 -0.04 7.19 7.38 1ocrG1 GLY 63 H 0.21 0.15 0.14 -0.55 8.43 8.38 1ocrG1 GLY 63 HA2 0.10 0.07 0.36 -0.51 4.01 4.02 1ocrG1 GLY 63 HA3 0.15 0.02 0.53 -0.51 4.01 4.21 1ocrG1 ASP 64 H 0.09 0.10 0.21 -0.55 8.40 8.25 1ocrG1 ASP 64 HA 0.00 0.23 0.71 -0.75 4.63 4.81 1ocrG1 ASP 64 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 1ocrG1 ASP 64 HB3 0.05 0.01 0.07 -0.04 2.70 2.78 1ocrG1 GLY 65 H -0.10 0.46 -0.26 -0.55 8.43 7.98 1ocrG1 GLY 65 HA2 -0.23 0.10 0.36 -0.51 4.01 3.73 1ocrG1 GLY 65 HA3 -0.13 0.11 0.30 -0.51 4.01 3.78 1ocrG1 ASN 66 H -0.10 -0.09 -0.27 -0.55 8.53 7.52 1ocrG1 ASN 66 HA -0.05 0.21 0.84 -0.75 4.76 5.01 1ocrG1 ASN 66 HB2 -0.14 0.13 -0.16 -0.04 2.88 2.67 1ocrG1 ASN 66 HB3 -0.35 -0.05 -0.04 -0.04 2.79 2.31 1ocrG1 ASN 66 HD21 -0.14 -0.04 0.05 -0.04 7.03 6.87 1ocrG1 ASN 66 HD22 -0.23 -0.01 0.00 -0.04 7.74 7.46 1ocrG1 HIS 67 H -0.04 0.01 0.05 -0.55 8.41 7.88 1ocrG1 HIS 67 HA -0.20 0.20 0.94 -0.75 4.63 4.82 1ocrG1 HIS 67 HB2 -0.07 -0.12 0.12 -0.04 3.26 3.16 1ocrG1 HIS 67 HB3 -0.15 0.14 -0.01 -0.04 3.20 3.14 1ocrG1 HIS 67 HD2 -1.32 0.04 -0.03 -0.04 6.97 5.62 1ocrG1 HIS 67 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.63 1ocrG1 THR 68 H 0.05 0.16 0.08 -0.55 8.28 8.03 1ocrG1 THR 68 HA -0.56 0.08 0.37 -0.75 4.39 3.52 1ocrG1 THR 68 HB 0.11 -0.06 0.05 -0.04 4.32 4.39 1ocrG1 THR 68 HG23 0.12 0.04 0.01 -0.04 1.22 1.36 1ocrG1 PHE 69 H 0.33 0.12 0.11 -0.55 8.34 8.35 1ocrG1 PHE 69 HA -0.06 0.11 0.33 -0.75 4.62 4.25 1ocrG1 PHE 69 HB2 -0.06 -0.01 0.14 -0.04 3.15 3.17 1ocrG1 PHE 69 HB3 0.13 -0.00 0.02 -0.04 3.06 3.17 1ocrG1 PHE 69 HD2 -1.39 -0.00 -0.10 -0.04 7.28 5.74 1ocrG1 PHE 69 HE2 -0.75 0.01 -0.02 -0.04 7.38 6.57 1ocrG1 PHE 69 HZ -0.38 0.00 -0.01 -0.04 7.32 6.89 1ocrG1 PHE 70 H 0.46 0.07 -0.20 -0.55 8.34 8.12 1ocrG1 PHE 70 HA 0.02 0.24 0.83 -0.75 4.62 4.95 1ocrG1 PHE 70 HB2 0.09 -0.04 0.08 -0.04 3.15 3.24 1ocrG1 PHE 70 HB3 0.05 0.04 0.14 -0.04 3.06 3.24 1ocrG1 PHE 70 HD2 0.12 -0.05 -0.04 -0.04 7.28 7.27 1ocrG1 PHE 70 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 1ocrG1 PHE 70 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.31 1ocrG1 HIS 71 H 0.17 0.36 -0.55 -0.55 8.41 7.85 1ocrG1 HIS 71 HA 0.10 -0.04 0.36 -0.75 4.63 4.31 1ocrG1 HIS 71 HB2 0.10 0.13 0.02 -0.04 3.26 3.48 1ocrG1 HIS 71 HB3 -0.01 0.01 0.05 -0.04 3.20 3.20 1ocrG1 HIS 71 HD2 0.13 -0.05 -0.03 -0.04 6.97 6.97 1ocrG1 HIS 71 HE1 0.10 -0.06 -0.04 -0.04 7.75 7.71 1ocrG1 ASN 72 H -0.21 0.17 0.15 -0.55 8.53 8.09 1ocrG1 ASN 72 HA -0.13 0.25 0.92 -0.75 4.76 5.05 1ocrG1 ASN 72 HB2 -0.00 0.14 0.00 -0.04 2.88 2.98 1ocrG1 ASN 72 HB3 -0.04 -0.02 0.20 -0.04 2.79 2.88 1ocrG1 ASN 72 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 1ocrG1 ASN 72 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 1ocrG1 PRO 73 HA -0.08 0.14 0.35 -0.51 4.44 4.34 1ocrG1 PRO 73 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 1ocrG1 PRO 73 HB3 0.04 -0.02 0.09 -0.04 2.02 2.08 1ocrG1 PRO 73 HG2 -0.03 0.07 0.06 -0.04 2.03 2.09 1ocrG1 PRO 73 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1ocrG1 PRO 73 HD2 -0.08 0.08 0.15 -0.04 3.68 3.79 1ocrG1 PRO 73 HD3 -0.14 0.38 0.16 -0.04 3.65 4.00 1ocrG1 ARG 74 H -0.07 0.09 -0.25 -0.55 8.46 7.69 1ocrG1 ARG 74 HA -0.09 0.08 0.43 -0.75 4.34 4.00 1ocrG1 ARG 74 HB2 -0.08 -0.02 0.09 -0.04 1.90 1.85 1ocrG1 ARG 74 HB3 -0.09 -0.00 0.05 -0.04 1.80 1.72 1ocrG1 ARG 74 HG2 -0.15 0.03 -0.01 -0.04 1.67 1.50 1ocrG1 ARG 74 HG3 -0.13 -0.01 0.06 -0.04 1.67 1.56 1ocrG1 ARG 74 HD2 -0.23 0.00 -0.00 -0.04 3.22 2.95 1ocrG1 ARG 74 HD3 -0.16 -0.02 0.00 -0.04 3.22 3.01 1ocrG1 VAL 75 H -0.01 0.22 -0.15 -0.55 8.24 7.75 1ocrG1 VAL 75 HA 0.13 0.28 1.11 -0.75 4.13 4.89 1ocrG1 VAL 75 HB 0.06 0.00 0.12 -0.04 2.12 2.26 1ocrG1 VAL 75 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 1ocrG1 VAL 75 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 1ocrG1 ASN 76 H 0.04 0.53 0.10 -0.55 8.53 8.65 1ocrG1 ASN 76 HA 0.08 0.28 1.09 -0.75 4.76 5.45 1ocrG1 ASN 76 HB2 -0.13 -0.14 0.07 -0.04 2.88 2.65 1ocrG1 ASN 76 HB3 0.16 0.05 0.00 -0.04 2.79 2.97 1ocrG1 ASN 76 HD21 0.06 -0.02 -0.08 -0.04 7.03 6.95 1ocrG1 ASN 76 HD22 0.08 0.18 -0.06 -0.04 7.74 7.90 1ocrG1 PRO 77 HA -0.32 -0.05 0.40 -0.51 4.44 3.96 1ocrG1 PRO 77 HB2 -0.62 0.13 -0.15 -0.04 2.28 1.59 1ocrG1 PRO 77 HB3 -1.54 -0.04 -0.04 -0.04 2.02 0.37 1ocrG1 PRO 77 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 1ocrG1 PRO 77 HG3 -0.00 0.04 -0.01 -0.04 2.03 2.02 1ocrG1 PRO 77 HD2 0.01 0.09 0.27 -0.04 3.68 4.00 1ocrG1 PRO 77 HD3 -0.21 0.23 -0.07 -0.04 3.65 3.55 1ocrG1 LEU 78 H -0.16 0.31 -0.01 -0.55 8.37 7.96 1ocrG1 LEU 78 HA -0.03 0.15 0.59 -0.75 4.35 4.31 1ocrG1 LEU 78 HB2 -0.10 0.17 0.11 -0.04 1.64 1.78 1ocrG1 LEU 78 HB3 -0.11 -0.04 0.13 -0.04 1.64 1.58 1ocrG1 LEU 78 HG -0.28 0.15 0.08 -0.04 1.64 1.54 1ocrG1 LEU 78 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.82 1ocrG1 LEU 78 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 1ocrG1 PRO 79 HA 0.09 0.12 0.33 -0.51 4.44 4.47 1ocrG1 PRO 79 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 1ocrG1 PRO 79 HB3 0.02 0.14 0.12 -0.04 2.02 2.26 1ocrG1 PRO 79 HG2 -0.03 0.03 0.08 -0.04 2.03 2.06 1ocrG1 PRO 79 HG3 0.00 0.12 0.08 -0.04 2.03 2.19 1ocrG1 PRO 79 HD2 -0.07 0.05 0.18 -0.04 3.68 3.80 1ocrG1 PRO 79 HD3 -0.06 0.16 0.26 -0.04 3.65 3.96 1ocrG1 THR 80 H -0.08 0.05 -0.42 -0.55 8.28 7.29 1ocrG1 THR 80 HA 0.04 0.15 0.61 -0.75 4.39 4.43 1ocrG1 THR 80 HB -0.04 -0.01 0.08 -0.04 4.32 4.32 1ocrG1 THR 80 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1ocrG1 GLY 81 H -0.50 0.41 -0.39 -0.55 8.43 7.41 1ocrG1 GLY 81 HA2 -2.87 -0.01 0.21 -0.51 4.01 0.83 1ocrG1 GLY 81 HA3 -0.77 0.22 0.83 -0.51 4.01 3.78 1ocrG1 TYR 82 H -0.41 0.11 0.10 -0.55 8.29 7.54 1ocrG1 TYR 82 HA -0.11 -0.02 0.41 -0.75 4.56 4.08 1ocrG1 TYR 82 HB2 -0.09 0.00 0.04 -0.04 3.06 2.96 1ocrG1 TYR 82 HB3 -0.05 -0.05 -0.05 -0.04 2.98 2.78 1ocrG1 TYR 82 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 1ocrG1 TYR 82 HE2 0.06 -0.00 -0.30 -0.04 6.85 6.56 1ocrG1 GLU 83 H 0.18 0.15 0.17 -0.55 8.60 8.55 1ocrG1 GLU 83 HA 0.05 0.17 0.43 -0.75 4.29 4.18 1ocrG1 GLU 83 HB2 0.14 -0.05 0.19 -0.04 2.09 2.32 1ocrG1 GLU 83 HB3 0.09 0.02 -0.05 -0.04 1.99 2.01 1ocrG1 GLU 83 HG2 0.14 0.04 0.03 -0.04 2.34 2.51 1ocrG1 GLU 83 HG3 0.28 0.04 0.08 -0.04 2.34 2.70 1ocrG1 LYS 84 H 0.06 0.09 -0.03 -0.55 8.42 7.98 1ocrG1 LYS 84 HA 0.01 0.26 0.51 -0.75 4.32 4.35 1ocrG1 LYS 84 HB2 0.02 -0.04 -0.18 -0.04 1.87 1.64 1ocrG1 LYS 84 HB3 0.00 -0.01 0.02 -0.04 1.79 1.77 1ocrG1 LYS 84 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 1ocrG1 LYS 84 HG3 0.01 0.07 0.02 -0.04 1.46 1.52 1ocrG1 LYS 84 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1ocrG1 LYS 84 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1ocrG1 LYS 84 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1ocrG1 LYS 84 HE3 -0.01 0.01 0.00 -0.04 2.99 2.96