============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 4 1.000 22.290 19.756 22.295 -99.200 -91.000 TYR 7 0.840 23.168 12.389 20.269 -99.200 -91.000 PHE 15 1.000 32.338 14.679 7.839 -99.200 -91.000 HIS 16 0.900 29.296 9.277 10.285 -99.200 -91.000 TRP 26 1.040 24.217 27.700 11.542 -99.200 -91.000 TRP6 26 1.020 22.017 27.001 11.018 -99.200 -91.000 TYR 31 0.840 17.749 30.160 14.306 -99.200 -91.000 HIS 35 0.900 15.812 24.318 27.754 -99.200 -91.000 TRP 40 1.040 11.193 10.549 24.160 -99.200 -91.000 TRP6 40 1.020 10.278 12.607 23.441 -99.200 -91.000 PHE 44 1.000 19.250 23.390 19.333 -99.200 -91.000 HIS 47 0.900 6.546 28.775 23.113 -99.200 -91.000 PHE 50 1.000 10.748 18.699 17.918 -99.200 -91.000 PHE 54 1.000 19.208 18.750 14.439 -99.200 -91.000 HIS 60 0.900 19.640 8.647 7.790 -99.200 -91.000 HIS 72 0.900 6.029 26.842 5.418 -99.200 -91.000 TYR 82 0.840 19.275 17.148 2.548 -99.200 -91.000 TYR 84 0.840 10.203 14.379 1.241 -99.200 -91.000 TRP 93 1.040 26.545 10.353 8.513 -99.200 -91.000 TRP6 93 1.020 26.319 12.030 10.157 -99.200 -91.000 TYR 99 0.840 24.861 24.438 8.045 -99.200 -91.000 PHE 107 1.000 5.797 26.972 9.183 -99.200 -91.000 PHE 118 1.000 8.587 18.276 23.225 -99.200 -91.000 TRP 119 1.040 5.551 15.513 20.490 -99.200 -91.000 TRP6 119 1.020 7.565 15.586 19.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oc6A1 GLY 0 HA2 -0.07 0.08 0.10 -0.51 4.01 3.61 2oc6A1 GLY 0 HA3 -0.06 0.02 0.09 -0.51 4.01 3.54 2oc6A1 ASP 2 HA -0.00 -0.08 0.31 -0.75 4.63 4.11 2oc6A1 VAL 3 H -0.23 0.59 0.11 -0.55 8.24 8.16 2oc6A1 VAL 3 HA -0.13 -0.00 0.52 -0.75 4.13 3.76 2oc6A1 VAL 3 HB -0.74 0.22 0.14 -0.04 2.12 1.70 2oc6A1 VAL 3 HG13 -0.30 -0.03 -0.25 -0.04 0.97 0.35 2oc6A1 VAL 3 HG23 -0.24 0.03 0.04 -0.04 0.95 0.74 2oc6A1 PHE 4 H -0.13 0.25 -0.31 -0.55 8.34 7.59 2oc6A1 PHE 4 HA 0.01 0.13 0.55 -0.75 4.62 4.56 2oc6A1 PHE 4 HB2 0.02 0.06 -0.12 -0.04 3.15 3.07 2oc6A1 PHE 4 HB3 0.06 -0.05 0.02 -0.04 3.06 3.05 2oc6A1 PHE 4 HD2 -0.06 -0.01 -0.19 -0.04 7.28 6.99 2oc6A1 PHE 4 HE2 -0.23 0.14 -0.07 -0.04 7.38 7.18 2oc6A1 PHE 4 HZ -0.92 0.08 0.05 -0.04 7.32 6.49 2oc6A1 SER 5 H 0.09 0.46 -0.36 -0.55 8.46 8.11 2oc6A1 SER 5 HA 0.11 0.05 0.20 -0.75 4.49 4.10 2oc6A1 SER 5 HB2 0.04 0.07 0.11 -0.04 3.95 4.13 2oc6A1 SER 5 HB3 0.05 -0.01 -0.02 -0.04 3.93 3.90 2oc6A1 GLU 6 H 0.09 0.22 -0.10 -0.55 8.60 8.26 2oc6A1 GLU 6 HA 0.05 0.08 0.42 -0.75 4.29 4.08 2oc6A1 GLU 6 HB2 0.05 0.03 0.08 -0.04 2.09 2.20 2oc6A1 GLU 6 HB3 0.09 0.02 0.01 -0.04 1.99 2.07 2oc6A1 GLU 6 HG2 0.05 0.01 -0.14 -0.04 2.34 2.22 2oc6A1 GLU 6 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 2oc6A1 TYR 7 H 0.24 0.13 -0.32 -0.55 8.29 7.79 2oc6A1 TYR 7 HA 0.05 0.05 0.38 -0.75 4.56 4.29 2oc6A1 TYR 7 HB2 0.09 -0.03 -0.00 -0.04 3.06 3.08 2oc6A1 TYR 7 HB3 0.10 0.13 0.05 -0.04 2.98 3.21 2oc6A1 TYR 7 HD2 0.04 0.04 -0.13 -0.04 7.15 7.06 2oc6A1 TYR 7 HE2 0.07 0.03 0.03 -0.04 6.85 6.94 2oc6A1 LEU 8 H 0.20 0.51 -0.15 -0.55 8.37 8.39 2oc6A1 LEU 8 HA 0.00 0.01 0.38 -0.75 4.35 3.99 2oc6A1 LEU 8 HB2 0.10 0.06 0.09 -0.04 1.64 1.84 2oc6A1 LEU 8 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.61 2oc6A1 LEU 8 HG 0.23 0.09 -0.02 -0.04 1.64 1.90 2oc6A1 LEU 8 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.88 2oc6A1 LEU 8 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 2oc6A1 ALA 9 H 0.03 0.56 -0.12 -0.55 8.40 8.32 2oc6A1 ALA 9 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2oc6A1 ALA 9 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 2oc6A1 GLY 10 H -0.07 0.38 -0.36 -0.55 8.43 7.83 2oc6A1 GLY 10 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.79 2oc6A1 GLY 10 HA3 -0.10 -0.01 0.28 -0.51 4.01 3.68 2oc6A1 ILE 11 H -0.13 0.44 -0.54 -0.55 8.25 7.47 2oc6A1 ILE 11 HA -0.12 -0.03 0.63 -0.75 4.18 3.90 2oc6A1 ILE 11 HB -0.10 0.17 0.14 -0.04 1.89 2.06 2oc6A1 ILE 11 HG12 -0.16 -0.08 -0.04 -0.04 1.49 1.17 2oc6A1 ILE 11 HG13 -0.32 0.20 0.01 -0.04 1.21 1.06 2oc6A1 ILE 11 HG23 -0.11 -0.03 -0.22 -0.04 0.93 0.52 2oc6A1 ILE 11 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 2oc6A1 ALA 12 H -0.09 0.10 0.15 -0.55 8.40 8.01 2oc6A1 ALA 12 HA -0.08 0.16 0.25 -0.75 4.34 3.93 2oc6A1 ALA 12 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 2oc6A1 ASP 13 H -0.21 0.05 -0.04 -0.55 8.40 7.66 2oc6A1 ASP 13 HA -0.22 0.17 0.48 -0.75 4.63 4.30 2oc6A1 ASP 13 HB2 -0.52 0.07 0.12 -0.04 2.71 2.35 2oc6A1 ASP 13 HB3 -0.88 -0.04 0.15 -0.04 2.70 1.90 2oc6A1 PRO 14 HA -0.07 0.20 0.29 -0.51 4.44 4.35 2oc6A1 PRO 14 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 2oc6A1 PRO 14 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 2oc6A1 PRO 14 HG2 -0.04 0.02 0.12 -0.04 2.03 2.09 2oc6A1 PRO 14 HG3 -0.05 0.17 0.16 -0.04 2.03 2.27 2oc6A1 PRO 14 HD2 -0.11 -0.02 0.24 -0.04 3.68 3.75 2oc6A1 PRO 14 HD3 -0.12 0.26 0.37 -0.04 3.65 4.12 2oc6A1 PHE 15 H 0.01 0.13 -0.10 -0.55 8.34 7.82 2oc6A1 PHE 15 HA -0.02 0.00 0.52 -0.75 4.62 4.37 2oc6A1 PHE 15 HB2 -0.02 0.00 0.08 -0.04 3.15 3.18 2oc6A1 PHE 15 HB3 -0.05 0.00 0.05 -0.04 3.06 3.02 2oc6A1 PHE 15 HD2 0.13 -0.02 -0.10 -0.04 7.28 7.25 2oc6A1 PHE 15 HE2 0.21 0.09 0.02 -0.04 7.38 7.65 2oc6A1 PHE 15 HZ 0.14 0.04 0.00 -0.04 7.32 7.47 2oc6A1 HIS 16 H -0.20 0.08 -0.24 -0.55 8.41 7.50 2oc6A1 HIS 16 HA -0.91 0.07 0.42 -0.75 4.63 3.46 2oc6A1 HIS 16 HB2 -0.56 0.11 0.07 -0.04 3.26 2.84 2oc6A1 HIS 16 HB3 -1.33 0.04 -0.03 -0.04 3.20 1.84 2oc6A1 HIS 16 HD2 -0.22 -0.09 -0.10 -0.04 6.97 6.52 2oc6A1 HIS 16 HE1 -0.30 0.19 0.12 -0.04 7.75 7.72 2oc6A1 ARG 17 H -0.16 0.65 -0.13 -0.55 8.46 8.27 2oc6A1 ARG 17 HA -0.05 0.03 0.45 -0.75 4.34 4.01 2oc6A1 ARG 17 HB2 -0.09 0.18 -0.00 -0.04 1.90 1.95 2oc6A1 ARG 17 HB3 -0.07 0.02 0.06 -0.04 1.80 1.78 2oc6A1 ARG 17 HG2 -0.02 -0.15 -0.12 -0.04 1.67 1.34 2oc6A1 ARG 17 HG3 -0.04 0.23 0.10 -0.04 1.67 1.92 2oc6A1 ARG 17 HD2 -0.03 -0.09 -0.07 -0.04 3.22 2.99 2oc6A1 ARG 17 HD3 -0.01 -0.10 -0.17 -0.04 3.22 2.89 2oc6A1 GLU 18 H -0.13 0.47 -0.22 -0.55 8.60 8.18 2oc6A1 GLU 18 HA -0.04 0.03 0.37 -0.75 4.29 3.89 2oc6A1 GLU 18 HB2 -0.05 0.09 0.16 -0.04 2.09 2.25 2oc6A1 GLU 18 HB3 -0.22 0.03 0.20 -0.04 1.99 1.95 2oc6A1 ARG 19 H -0.37 0.56 -0.05 -0.55 8.46 8.05 2oc6A1 ARG 19 HA -0.09 0.02 0.50 -0.75 4.34 4.03 2oc6A1 ARG 19 HB2 -0.42 0.00 0.11 -0.04 1.90 1.55 2oc6A1 ARG 19 HB3 -0.01 0.07 0.13 -0.04 1.80 1.95 2oc6A1 ARG 19 HG2 0.12 0.00 -0.39 -0.04 1.67 1.37 2oc6A1 ARG 19 HG3 0.03 -0.07 0.01 -0.04 1.67 1.60 2oc6A1 ARG 19 HD2 0.44 0.00 -0.03 -0.04 3.22 3.59 2oc6A1 ARG 19 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 2oc6A1 THR 20 H 0.05 0.59 -0.14 -0.55 8.28 8.23 2oc6A1 THR 20 HA 0.06 -0.00 0.44 -0.75 4.39 4.14 2oc6A1 THR 20 HB 0.09 0.11 0.14 -0.04 4.32 4.62 2oc6A1 THR 20 HG23 0.14 -0.02 -0.10 -0.04 1.22 1.20 2oc6A1 GLU 21 H 0.02 0.71 -0.12 -0.55 8.60 8.67 2oc6A1 GLU 21 HA 0.06 -0.01 0.40 -0.75 4.29 3.99 2oc6A1 GLU 21 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 2oc6A1 GLU 21 HB3 0.03 0.12 0.13 -0.04 1.99 2.22 2oc6A1 GLU 21 HG2 0.07 -0.02 -0.20 -0.04 2.34 2.14 2oc6A1 GLU 21 HG3 0.09 -0.05 0.00 -0.04 2.34 2.34 2oc6A1 GLU 22 H 0.03 0.52 -0.21 -0.55 8.60 8.39 2oc6A1 GLU 22 HA 0.09 -0.02 0.37 -0.75 4.29 3.98 2oc6A1 GLU 22 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 2oc6A1 GLU 22 HB3 0.05 0.13 0.23 -0.04 1.99 2.36 2oc6A1 GLU 22 HG2 0.13 -0.01 -0.17 -0.04 2.34 2.26 2oc6A1 GLU 22 HG3 0.08 -0.05 0.02 -0.04 2.34 2.35 2oc6A1 VAL 23 H 0.06 0.62 -0.14 -0.55 8.24 8.23 2oc6A1 VAL 23 HA 0.29 -0.02 0.35 -0.75 4.13 3.99 2oc6A1 VAL 23 HB -0.13 0.11 0.15 -0.04 2.12 2.21 2oc6A1 VAL 23 HG13 -0.13 -0.01 -0.14 -0.04 0.97 0.65 2oc6A1 VAL 23 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 2oc6A1 LEU 24 H 0.00 0.52 -0.13 -0.55 8.37 8.21 2oc6A1 LEU 24 HA 0.16 0.04 0.33 -0.75 4.35 4.12 2oc6A1 LEU 24 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 2oc6A1 LEU 24 HB3 0.14 -0.04 -0.03 -0.04 1.64 1.66 2oc6A1 LEU 24 HG -0.25 0.18 0.07 -0.04 1.64 1.59 2oc6A1 LEU 24 HD13 -0.47 -0.03 -0.08 -0.04 0.93 0.30 2oc6A1 LEU 24 HD23 -0.45 -0.01 -0.06 -0.04 0.89 0.33 2oc6A1 THR 25 H 0.17 0.64 -0.14 -0.55 8.28 8.40 2oc6A1 THR 25 HA 0.18 0.00 0.41 -0.75 4.39 4.23 2oc6A1 THR 25 HB 0.14 0.08 0.11 -0.04 4.32 4.60 2oc6A1 THR 25 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.16 2oc6A1 TRP 26 H 0.34 0.66 -0.14 -0.55 7.97 8.27 2oc6A1 TRP 26 HA -0.00 -0.03 0.42 -0.75 4.62 4.26 2oc6A1 TRP 26 HB2 0.00 -0.02 0.11 -0.04 3.23 3.29 2oc6A1 TRP 26 HB3 0.13 0.19 0.18 -0.04 3.23 3.69 2oc6A1 TRP 26 HD1 -0.13 -0.02 0.01 -0.04 7.22 7.04 2oc6A1 TRP 26 HE1 -0.10 -0.03 -0.03 -0.04 10.20 10.00 2oc6A1 TRP 26 HE3 0.19 0.16 -0.05 -0.04 7.59 7.86 2oc6A1 TRP 26 HZ2 0.12 -0.03 -0.06 -0.04 7.44 7.44 2oc6A1 TRP 26 HZ3 0.19 0.03 -0.12 -0.04 7.13 7.19 2oc6A1 TRP 26 HH2 0.24 0.02 -0.09 -0.04 7.19 7.31 2oc6A1 ILE 27 H 0.22 0.49 -0.21 -0.55 8.25 8.21 2oc6A1 ILE 27 HA -0.52 -0.01 0.39 -0.75 4.18 3.29 2oc6A1 ILE 27 HB -0.41 0.10 0.09 -0.04 1.89 1.62 2oc6A1 ILE 27 HG12 0.14 -0.05 -0.04 -0.04 1.49 1.50 2oc6A1 ILE 27 HG13 0.46 0.19 0.05 -0.04 1.21 1.87 2oc6A1 ILE 27 HG23 -0.82 0.01 -0.13 -0.04 0.93 -0.05 2oc6A1 ILE 27 HD13 0.22 -0.02 -0.11 -0.04 0.88 0.93 2oc6A1 LYS 28 H 0.11 0.55 -0.08 -0.55 8.42 8.44 2oc6A1 LYS 28 HA 0.15 0.09 0.34 -0.75 4.32 4.15 2oc6A1 LYS 28 HB2 0.35 -0.01 0.09 -0.04 1.87 2.26 2oc6A1 LYS 28 HB3 0.15 0.06 0.17 -0.04 1.79 2.13 2oc6A1 ASN 29 H -0.07 0.50 -0.30 -0.55 8.53 8.12 2oc6A1 ASN 29 HA -0.06 0.07 0.46 -0.75 4.76 4.47 2oc6A1 ASN 29 HB2 -0.08 0.08 0.10 -0.04 2.88 2.94 2oc6A1 ASN 29 HB3 -0.08 -0.08 -0.02 -0.04 2.79 2.58 2oc6A1 ASN 29 HD21 0.04 -0.09 -0.05 -0.04 7.03 6.89 2oc6A1 ASN 29 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.62 2oc6A1 LYS 30 H -0.45 0.48 -0.08 -0.55 8.42 7.81 2oc6A1 LYS 30 HA -0.44 0.02 0.63 -0.75 4.32 3.78 2oc6A1 LYS 30 HB2 -0.99 -0.01 0.12 -0.04 1.87 0.94 2oc6A1 LYS 30 HB3 -1.21 0.05 0.10 -0.04 1.79 0.69 2oc6A1 LYS 30 HG2 -1.59 0.00 -0.09 -0.04 1.46 -0.25 2oc6A1 LYS 30 HG3 -0.59 -0.04 0.10 -0.04 1.46 0.89 2oc6A1 LYS 30 HD2 -0.27 -0.05 -0.01 -0.04 1.69 1.33 2oc6A1 LYS 30 HD3 -0.84 0.01 -0.04 -0.04 1.68 0.77 2oc6A1 LYS 30 HE2 0.15 -0.05 -0.02 -0.04 2.99 3.03 2oc6A1 LYS 30 HE3 -0.26 0.03 -0.02 -0.04 2.99 2.69 2oc6A1 TYR 31 H -0.26 0.64 -0.19 -0.55 8.29 7.94 2oc6A1 TYR 31 HA -0.13 0.11 0.85 -0.75 4.56 4.62 2oc6A1 TYR 31 HB2 -0.26 0.10 0.15 -0.04 3.06 3.01 2oc6A1 TYR 31 HB3 -0.14 -0.10 0.10 -0.04 2.98 2.79 2oc6A1 TYR 31 HD2 -0.32 0.03 -0.01 -0.04 7.15 6.82 2oc6A1 TYR 31 HE2 -0.36 -0.04 -0.07 -0.04 6.85 6.34 2oc6A1 PRO 32 HA 0.02 0.29 0.37 -0.51 4.44 4.62 2oc6A1 PRO 32 HB2 -0.01 -0.06 0.03 -0.04 2.28 2.19 2oc6A1 PRO 32 HB3 -0.03 0.07 0.12 -0.04 2.02 2.15 2oc6A1 PRO 32 HG2 -0.03 -0.07 0.01 -0.04 2.03 1.89 2oc6A1 PRO 32 HG3 -0.06 0.03 0.02 -0.04 2.03 1.98 2oc6A1 PRO 32 HD2 -0.09 0.08 0.00 -0.04 3.68 3.63 2oc6A1 PRO 32 HD3 -0.15 0.26 -0.62 -0.04 3.65 3.09 2oc6A1 ASN 33 H 0.03 0.03 -0.35 -0.55 8.53 7.69 2oc6A1 ASN 33 HA 0.03 0.12 0.72 -0.75 4.76 4.88 2oc6A1 ASN 33 HB2 0.02 -0.04 0.05 -0.04 2.88 2.87 2oc6A1 ASN 33 HB3 0.03 0.01 -0.04 -0.04 2.79 2.75 2oc6A1 ASN 33 HD21 0.02 -0.04 0.03 -0.04 7.03 6.99 2oc6A1 ASN 33 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2oc6A1 LEU 34 H 0.08 0.41 -0.11 -0.55 8.37 8.19 2oc6A1 LEU 34 HA 0.07 0.06 0.66 -0.75 4.35 4.38 2oc6A1 LEU 34 HB2 0.15 0.15 0.05 -0.04 1.64 1.95 2oc6A1 LEU 34 HB3 0.24 -0.03 -0.04 -0.04 1.64 1.77 2oc6A1 LEU 34 HG 0.01 -0.06 0.03 -0.04 1.64 1.59 2oc6A1 LEU 34 HD13 -0.26 -0.00 -0.06 -0.04 0.93 0.56 2oc6A1 LEU 34 HD23 -0.05 -0.01 -0.14 -0.04 0.89 0.64 2oc6A1 HIS 35 H 0.16 0.68 0.38 -0.55 8.41 9.09 2oc6A1 HIS 35 HA 0.01 0.14 0.71 -0.75 4.63 4.73 2oc6A1 HIS 35 HB2 -0.01 0.01 0.05 -0.04 3.26 3.28 2oc6A1 HIS 35 HB3 -0.02 -0.09 0.10 -0.04 3.20 3.15 2oc6A1 HIS 35 HD2 -0.04 0.02 0.06 -0.04 6.97 6.97 2oc6A1 HIS 35 HE1 -0.05 -0.08 -0.06 -0.04 7.75 7.52 2oc6A1 THR 36 H -0.29 0.21 0.20 -0.55 8.28 7.85 2oc6A1 THR 36 HA -0.52 0.12 0.76 -0.75 4.39 4.00 2oc6A1 THR 36 HB -1.18 -0.07 0.03 -0.04 4.32 3.05 2oc6A1 THR 36 HG23 -0.27 0.00 0.02 -0.04 1.22 0.94 2oc6A1 GLU 37 H -0.22 0.31 0.26 -0.55 8.60 8.41 2oc6A1 GLU 37 HA -0.25 0.13 0.73 -0.75 4.29 4.15 2oc6A1 GLU 37 HB2 -0.03 0.03 -0.07 -0.04 2.09 1.98 2oc6A1 GLU 37 HB3 -0.07 0.00 -0.13 -0.04 1.99 1.75 2oc6A1 GLU 37 HG2 -0.13 0.06 -0.09 -0.04 2.34 2.13 2oc6A1 GLU 37 HG3 -0.28 0.00 -0.58 -0.04 2.34 1.44 2oc6A1 ILE 38 H -0.07 0.19 0.12 -0.55 8.25 7.94 2oc6A1 ILE 38 HA 0.05 0.31 0.79 -0.75 4.18 4.58 2oc6A1 ILE 38 HB -0.01 -0.01 0.15 -0.04 1.89 1.99 2oc6A1 ILE 38 HG12 0.13 -0.01 -0.22 -0.04 1.49 1.34 2oc6A1 ILE 38 HG13 0.09 0.07 0.00 -0.04 1.21 1.34 2oc6A1 ILE 38 HG23 0.04 -0.04 -0.22 -0.04 0.93 0.66 2oc6A1 ILE 38 HD13 0.09 -0.01 -0.25 -0.04 0.88 0.67 2oc6A1 LYS 39 H 0.05 0.74 0.20 -0.55 8.42 8.86 2oc6A1 LYS 39 HA -0.31 0.10 0.78 -0.75 4.32 4.14 2oc6A1 LYS 39 HB2 -0.14 0.05 -0.19 -0.04 1.87 1.54 2oc6A1 LYS 39 HB3 -0.13 0.03 -0.04 -0.04 1.79 1.61 2oc6A1 LYS 39 HG2 -1.80 -0.06 0.00 -0.04 1.46 -0.44 2oc6A1 LYS 39 HG3 -0.64 0.04 0.06 -0.04 1.46 0.88 2oc6A1 LYS 39 HD2 -0.41 0.05 -0.10 -0.04 1.69 1.19 2oc6A1 LYS 39 HD3 -0.90 -0.00 -0.08 -0.04 1.68 0.66 2oc6A1 LYS 39 HE2 -1.41 0.01 -0.04 -0.04 2.99 1.51 2oc6A1 LYS 39 HE3 -1.14 -0.04 -0.02 -0.04 2.99 1.74 2oc6A1 TRP 40 H -0.43 0.18 0.11 -0.55 7.97 7.28 2oc6A1 TRP 40 HA 0.04 0.03 0.31 -0.75 4.62 4.25 2oc6A1 TRP 40 HB2 0.09 0.19 0.04 -0.04 3.23 3.51 2oc6A1 TRP 40 HB3 0.07 0.01 0.18 -0.04 3.23 3.44 2oc6A1 TRP 40 HD1 0.04 0.01 0.03 -0.04 7.22 7.25 2oc6A1 TRP 40 HE1 0.03 0.00 -0.01 -0.04 10.20 10.19 2oc6A1 TRP 40 HE3 0.16 0.13 -0.24 -0.04 7.59 7.60 2oc6A1 TRP 40 HZ2 0.05 -0.00 -0.03 -0.04 7.44 7.42 2oc6A1 TRP 40 HZ3 0.19 0.05 -0.11 -0.04 7.13 7.23 2oc6A1 TRP 40 HH2 -0.17 -0.00 -0.06 -0.04 7.19 6.92 2oc6A1 ASN 41 H 0.08 0.04 -0.35 -0.55 8.53 7.75 2oc6A1 ASN 41 HA 0.12 -0.00 0.15 -0.75 4.76 4.27 2oc6A1 ASN 41 HB2 0.18 0.17 -0.04 -0.04 2.88 3.15 2oc6A1 ASN 41 HB3 0.20 0.01 0.18 -0.04 2.79 3.13 2oc6A1 ASN 41 HD21 0.08 0.00 -0.08 -0.04 7.03 6.99 2oc6A1 ASN 41 HD22 0.14 0.04 -0.29 -0.04 7.74 7.60 2oc6A1 GLN 42 H 0.15 0.34 -0.39 -0.55 8.47 8.03 2oc6A1 GLN 42 HA -0.11 0.00 0.89 -0.75 4.36 4.39 2oc6A1 GLN 42 HB2 0.27 0.05 0.12 -0.04 2.15 2.55 2oc6A1 GLN 42 HB3 0.14 0.00 0.14 -0.04 2.02 2.25 2oc6A1 GLN 42 HG2 0.18 0.00 0.08 -0.04 2.40 2.62 2oc6A1 GLN 42 HG3 0.23 0.00 -0.17 -0.04 2.39 2.40 2oc6A1 GLN 42 HE21 0.06 -0.10 -0.04 -0.04 6.97 6.85 2oc6A1 GLN 42 HE22 0.18 0.09 0.01 -0.04 7.69 7.94 2oc6A1 PRO 43 HA -0.01 0.31 0.69 -0.51 4.44 4.91 2oc6A1 PRO 43 HB2 -0.92 0.09 0.09 -0.04 2.28 1.49 2oc6A1 PRO 43 HB3 -0.90 -0.01 0.05 -0.04 2.02 1.11 2oc6A1 PRO 43 HG2 -0.18 0.00 0.09 -0.04 2.03 1.91 2oc6A1 PRO 43 HG3 -0.64 0.02 0.01 -0.04 2.03 1.37 2oc6A1 PRO 43 HD2 -0.44 0.27 0.24 -0.04 3.68 3.72 2oc6A1 PRO 43 HD3 -1.79 0.11 0.09 -0.04 3.65 2.01 2oc6A1 PHE 45 HA 0.02 0.16 0.43 -0.75 4.62 4.48 2oc6A1 PHE 45 HB2 -0.08 -0.07 0.10 -0.04 3.15 3.06 2oc6A1 PHE 45 HB3 -0.04 0.01 -0.04 -0.04 3.06 2.95 2oc6A1 PHE 45 HD2 0.13 0.07 -0.20 -0.04 7.28 7.23 2oc6A1 PHE 45 HE2 0.12 -0.01 -0.11 -0.04 7.38 7.33 2oc6A1 PHE 45 HZ 0.26 0.08 0.03 -0.04 7.32 7.64 2oc6A1 THR 46 H 0.07 0.51 0.32 -0.55 8.28 8.64 2oc6A1 THR 46 HA -0.16 0.27 0.94 -0.75 4.39 4.68 2oc6A1 THR 46 HB -0.03 -0.04 -0.18 -0.04 4.32 4.02 2oc6A1 THR 46 HG23 0.09 -0.01 -0.31 -0.04 1.22 0.96 2oc6A1 ASP 47 H -0.25 0.70 0.18 -0.55 8.40 8.48 2oc6A1 ASP 47 HA -0.08 0.10 0.79 -0.75 4.63 4.69 2oc6A1 ASP 47 HB2 -0.13 0.01 -0.16 -0.04 2.71 2.39 2oc6A1 ASP 47 HB3 -0.33 0.08 0.02 -0.04 2.70 2.43 2oc6A1 HIS 48 H -0.02 0.19 0.12 -0.55 8.41 8.15 2oc6A1 HIS 48 HA -0.03 -0.00 0.32 -0.75 4.63 4.16 2oc6A1 HIS 48 HB2 -0.02 0.00 0.20 -0.04 3.26 3.40 2oc6A1 HIS 48 HB3 -0.03 -0.03 0.08 -0.04 3.20 3.18 2oc6A1 HIS 48 HD2 -0.03 -0.10 -0.16 -0.04 6.97 6.63 2oc6A1 HIS 48 HE1 -0.04 0.13 0.05 -0.04 7.75 7.85 2oc6A1 GLY 49 H -0.06 0.01 -0.41 -0.55 8.43 7.42 2oc6A1 GLY 49 HA2 0.03 -0.06 0.17 -0.51 4.01 3.65 2oc6A1 GLY 49 HA3 0.04 0.09 0.39 -0.51 4.01 4.01 2oc6A1 THR 50 H -0.31 0.58 -0.34 -0.55 8.28 7.67 2oc6A1 THR 50 HA -0.21 0.08 0.89 -0.75 4.39 4.40 2oc6A1 THR 50 HB -0.09 0.10 -0.05 -0.04 4.32 4.23 2oc6A1 THR 50 HG23 -0.36 0.09 -0.08 -0.04 1.22 0.83 2oc6A1 PHE 51 H -0.71 0.60 0.31 -0.55 8.34 7.99 2oc6A1 PHE 51 HA -0.62 0.05 0.47 -0.75 4.62 3.77 2oc6A1 PHE 51 HB2 -2.16 -0.09 0.02 -0.04 3.15 0.87 2oc6A1 PHE 51 HB3 -0.63 0.01 0.14 -0.04 3.06 2.54 2oc6A1 PHE 51 HD2 -0.13 -0.02 -0.22 -0.04 7.28 6.87 2oc6A1 PHE 51 HE2 0.16 -0.04 -0.33 -0.04 7.38 7.13 2oc6A1 PHE 51 HZ 0.11 -0.01 -0.06 -0.04 7.32 7.32 2oc6A1 ILE 52 H -0.65 0.64 0.43 -0.55 8.25 8.12 2oc6A1 ILE 52 HA -0.29 0.12 0.91 -0.75 4.18 4.17 2oc6A1 ILE 52 HB -0.22 0.12 -0.06 -0.04 1.89 1.70 2oc6A1 ILE 52 HG12 -0.24 0.03 -0.27 -0.04 1.49 0.97 2oc6A1 ILE 52 HG13 -0.17 -0.06 -0.24 -0.04 1.21 0.70 2oc6A1 ILE 52 HG23 -0.23 -0.03 -0.11 -0.04 0.93 0.52 2oc6A1 ILE 52 HD13 -0.19 0.03 -0.21 -0.04 0.88 0.47 2oc6A1 ILE 53 H -0.68 0.54 0.34 -0.55 8.25 7.90 2oc6A1 ILE 53 HA -0.37 0.17 0.68 -0.75 4.18 3.91 2oc6A1 ILE 53 HB -0.18 0.10 -0.18 -0.04 1.89 1.58 2oc6A1 ILE 53 HG12 -0.51 -0.01 0.01 -0.04 1.49 0.93 2oc6A1 ILE 53 HG13 -0.17 0.03 0.07 -0.04 1.21 1.10 2oc6A1 ILE 53 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.86 2oc6A1 ILE 53 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2oc6A1 GLY 54 H -0.08 0.39 0.39 -0.55 8.43 8.58 2oc6A1 GLY 54 HA2 0.13 0.33 1.09 -0.51 4.01 5.04 2oc6A1 GLY 54 HA3 0.35 -0.06 0.34 -0.51 4.01 4.13 2oc6A1 PHE 55 H 0.19 0.57 0.27 -0.55 8.34 8.81 2oc6A1 PHE 55 HA 0.07 0.34 1.06 -0.75 4.62 5.34 2oc6A1 PHE 55 HB2 -0.05 -0.00 0.06 -0.04 3.15 3.12 2oc6A1 PHE 55 HB3 0.04 -0.05 0.07 -0.04 3.06 3.08 2oc6A1 PHE 55 HD2 0.04 0.07 -0.11 -0.04 7.28 7.23 2oc6A1 PHE 55 HE2 0.13 0.01 -0.16 -0.04 7.38 7.32 2oc6A1 PHE 55 HZ 0.09 0.01 -0.12 -0.04 7.32 7.26 2oc6A1 SER 56 H 0.21 0.54 0.39 -0.55 8.46 9.05 2oc6A1 SER 56 HA 0.29 0.12 0.34 -0.75 4.49 4.48 2oc6A1 SER 56 HB2 0.19 0.02 0.12 -0.04 3.95 4.24 2oc6A1 SER 56 HB3 0.17 0.12 0.14 -0.04 3.93 4.32 2oc6A1 VAL 57 H 0.30 0.24 0.21 -0.55 8.24 8.44 2oc6A1 VAL 57 HA 0.30 0.21 1.18 -0.75 4.13 5.06 2oc6A1 VAL 57 HB 0.49 0.07 0.08 -0.04 2.12 2.72 2oc6A1 VAL 57 HG13 0.42 -0.00 -0.11 -0.04 0.97 1.24 2oc6A1 VAL 57 HG23 0.14 -0.01 0.01 -0.04 0.95 1.05 2oc6A1 SER 58 H 0.18 0.75 0.38 -0.55 8.46 9.23 2oc6A1 SER 58 HA 0.07 0.19 0.71 -0.75 4.49 4.71 2oc6A1 SER 58 HB2 -0.12 -0.03 0.17 -0.04 3.95 3.94 2oc6A1 SER 58 HB3 -0.16 0.08 -0.04 -0.04 3.93 3.77 2oc6A1 LYS 59 H 0.05 0.16 0.16 -0.55 8.42 8.24 2oc6A1 LYS 59 HA 0.19 0.09 0.50 -0.75 4.32 4.35 2oc6A1 LYS 60 H -0.02 -0.00 -0.16 -0.55 8.42 7.68 2oc6A1 LYS 60 HA 0.31 0.22 0.79 -0.75 4.32 4.88 2oc6A1 LYS 60 HB2 0.03 -0.01 0.00 -0.04 1.87 1.86 2oc6A1 LYS 60 HB3 0.11 0.02 0.07 -0.04 1.79 1.95 2oc6A1 LYS 60 HG2 0.12 0.05 -0.15 -0.04 1.46 1.44 2oc6A1 LYS 60 HG3 0.06 -0.05 -0.04 -0.04 1.46 1.39 2oc6A1 HIS 61 H -0.23 0.10 -0.12 -0.55 8.41 7.62 2oc6A1 HIS 61 HA -1.18 0.15 0.72 -0.75 4.63 3.56 2oc6A1 HIS 61 HB2 -0.36 0.09 -0.28 -0.04 3.26 2.66 2oc6A1 HIS 61 HB3 -0.23 0.05 -0.51 -0.04 3.20 2.47 2oc6A1 HIS 61 HD2 -0.10 0.03 -0.64 -0.04 6.97 6.21 2oc6A1 HIS 61 HE1 -0.01 0.02 -0.12 -0.04 7.75 7.60 2oc6A1 LEU 62 H -0.87 0.69 0.26 -0.55 8.37 7.90 2oc6A1 LEU 62 HA -0.11 0.16 0.93 -0.75 4.35 4.59 2oc6A1 LEU 62 HB2 -0.76 -0.03 0.09 -0.04 1.64 0.90 2oc6A1 LEU 62 HB3 -0.45 0.01 0.18 -0.04 1.64 1.33 2oc6A1 LEU 62 HG 0.11 0.07 -0.23 -0.04 1.64 1.55 2oc6A1 LEU 62 HD13 0.20 0.03 -0.01 -0.04 0.93 1.11 2oc6A1 LEU 62 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 2oc6A1 ALA 63 H 0.13 0.81 0.34 -0.55 8.40 9.13 2oc6A1 ALA 63 HA -0.11 0.30 0.96 -0.75 4.34 4.74 2oc6A1 ALA 63 HB3 0.08 -0.04 -0.03 -0.04 1.41 1.38 2oc6A1 VAL 64 H -0.11 0.60 0.36 -0.55 8.24 8.54 2oc6A1 VAL 64 HA -0.31 0.34 1.04 -0.75 4.13 4.44 2oc6A1 VAL 64 HB -0.13 -0.11 0.12 -0.04 2.12 1.96 2oc6A1 VAL 64 HG13 -0.23 0.02 -0.14 -0.04 0.97 0.57 2oc6A1 VAL 64 HG23 0.04 0.02 -0.19 -0.04 0.95 0.77 2oc6A1 ALA 65 H -0.21 0.67 0.28 -0.55 8.40 8.59 2oc6A1 ALA 65 HA 0.01 0.28 0.88 -0.75 4.34 4.76 2oc6A1 ALA 65 HB3 0.11 -0.03 -0.00 -0.04 1.41 1.44 2oc6A1 PRO 66 HA 0.17 0.32 0.82 -0.51 4.44 5.25 2oc6A1 PRO 66 HB2 0.08 -0.01 0.09 -0.04 2.28 2.39 2oc6A1 PRO 66 HB3 0.02 0.08 -0.00 -0.04 2.02 2.07 2oc6A1 PRO 66 HG2 0.05 -0.01 -0.15 -0.04 2.03 1.88 2oc6A1 PRO 66 HG3 0.01 0.02 -0.13 -0.04 2.03 1.90 2oc6A1 PRO 66 HD2 0.05 0.16 0.14 -0.04 3.68 3.98 2oc6A1 PRO 66 HD3 0.00 0.22 0.20 -0.04 3.65 4.03 2oc6A1 GLU 67 H 0.17 0.12 -0.06 -0.55 8.60 8.28 2oc6A1 GLU 67 HA 0.05 0.02 0.39 -0.75 4.29 4.00 2oc6A1 GLU 67 HB2 0.18 0.26 0.42 -0.04 2.09 2.91 2oc6A1 GLU 67 HB3 0.12 -0.17 0.17 -0.04 1.99 2.07 2oc6A1 GLU 67 HG2 0.24 -0.03 0.00 -0.04 2.34 2.50 2oc6A1 GLU 67 HG3 0.50 0.14 -0.39 -0.04 2.34 2.55 2oc6A1 LYS 68 H 0.01 0.16 0.17 -0.55 8.42 8.20 2oc6A1 LYS 68 HA 0.02 0.44 0.41 -0.75 4.32 4.43 2oc6A1 VAL 69 H 0.07 0.11 -0.05 -0.55 8.24 7.82 2oc6A1 VAL 69 HA 0.07 0.00 0.42 -0.75 4.13 3.87 2oc6A1 VAL 69 HB 0.09 0.00 0.10 -0.04 2.12 2.26 2oc6A1 VAL 69 HG13 0.19 0.02 -0.13 -0.04 0.97 1.01 2oc6A1 VAL 69 HG23 0.12 0.01 0.04 -0.04 0.95 1.07 2oc6A1 THR 70 H 0.12 0.28 -0.54 -0.55 8.28 7.60 2oc6A1 THR 70 HA 0.06 0.05 0.44 -0.75 4.39 4.19 2oc6A1 THR 70 HB 0.13 0.20 -0.09 -0.04 4.32 4.53 2oc6A1 THR 70 HG23 0.15 0.00 -0.10 -0.04 1.22 1.22 2oc6A1 ILE 71 H 0.05 0.44 -0.08 -0.55 8.25 8.10 2oc6A1 ILE 71 HA -0.03 0.04 0.39 -0.75 4.18 3.82 2oc6A1 ILE 71 HB 0.04 0.12 0.09 -0.04 1.89 2.10 2oc6A1 ILE 71 HG12 0.03 0.07 -0.16 -0.04 1.49 1.39 2oc6A1 ILE 71 HG13 0.04 -0.02 -0.45 -0.04 1.21 0.74 2oc6A1 ILE 71 HG23 0.03 0.02 -0.21 -0.04 0.93 0.74 2oc6A1 ILE 71 HD13 0.00 -0.00 -0.25 -0.04 0.88 0.59 2oc6A1 ALA 72 H 0.02 0.49 -0.21 -0.55 8.40 8.16 2oc6A1 ALA 72 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 2oc6A1 ALA 72 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2oc6A1 HIS 73 H 0.02 0.45 -0.15 -0.55 8.41 8.18 2oc6A1 HIS 73 HA -0.19 -0.02 0.41 -0.75 4.63 4.09 2oc6A1 HIS 73 HB2 -0.48 0.05 0.15 -0.04 3.26 2.94 2oc6A1 HIS 73 HB3 -0.44 0.15 0.15 -0.04 3.20 3.02 2oc6A1 HIS 73 HD2 -0.44 0.04 -0.11 -0.04 6.97 6.41 2oc6A1 HIS 73 HE1 -0.14 -0.02 0.02 -0.04 7.75 7.56 2oc6A1 VAL 74 H -0.07 0.49 -0.34 -0.55 8.24 7.77 2oc6A1 VAL 74 HA -0.18 0.14 0.87 -0.75 4.13 4.20 2oc6A1 VAL 74 HB -0.06 -0.13 0.17 -0.04 2.12 2.06 2oc6A1 VAL 74 HG13 0.03 0.03 -0.07 -0.04 0.97 0.91 2oc6A1 VAL 74 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.90 2oc6A1 GLU 75 H -0.13 0.45 -0.27 -0.55 8.60 8.10 2oc6A1 GLU 75 HA -0.27 0.08 0.16 -0.75 4.29 3.51 2oc6A1 GLU 75 HB2 -0.08 0.16 0.15 -0.04 2.09 2.28 2oc6A1 GLU 75 HB3 -0.08 -0.05 0.10 -0.04 1.99 1.93 2oc6A1 GLU 75 HG2 -0.05 -0.06 -0.16 -0.04 2.34 2.03 2oc6A1 GLU 75 HG3 -0.28 -0.00 -0.02 -0.04 2.34 1.99 2oc6A1 ASP 76 H -0.10 0.19 -0.05 -0.55 8.40 7.88 2oc6A1 ASP 76 HA -0.06 0.06 0.45 -0.75 4.63 4.32 2oc6A1 ASP 76 HB2 -0.08 0.02 0.06 -0.04 2.71 2.66 2oc6A1 ASP 76 HB3 -0.06 0.02 -0.02 -0.04 2.70 2.61 2oc6A1 ASP 77 H -0.10 0.19 -0.33 -0.55 8.40 7.61 2oc6A1 ASP 77 HA -0.06 0.03 0.46 -0.75 4.63 4.30 2oc6A1 ASP 77 HB2 -0.07 0.24 0.13 -0.04 2.71 2.97 2oc6A1 ASP 77 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.58 2oc6A1 ILE 78 H -0.14 0.46 -0.10 -0.55 8.25 7.92 2oc6A1 ILE 78 HA -0.05 -0.01 0.49 -0.75 4.18 3.86 2oc6A1 ILE 78 HB -0.48 0.14 0.13 -0.04 1.89 1.63 2oc6A1 ILE 78 HG12 -0.08 -0.07 -0.04 -0.04 1.49 1.27 2oc6A1 ILE 78 HG13 -0.14 0.13 -0.01 -0.04 1.21 1.14 2oc6A1 ILE 78 HG23 -0.18 -0.01 -0.14 -0.04 0.93 0.55 2oc6A1 ILE 78 HD13 -0.30 0.00 -0.11 -0.04 0.88 0.43 2oc6A1 VAL 79 H -0.13 0.55 -0.04 -0.55 8.24 8.07 2oc6A1 VAL 79 HA 0.03 0.06 0.32 -0.75 4.13 3.78 2oc6A1 VAL 79 HB -0.03 0.07 0.14 -0.04 2.12 2.26 2oc6A1 VAL 79 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 2oc6A1 VAL 79 HG23 0.07 0.02 0.01 -0.04 0.95 1.01 2oc6A1 LYS 80 H -0.07 0.39 -0.25 -0.55 8.42 7.94 2oc6A1 LYS 80 HA -0.05 0.04 0.46 -0.75 4.32 4.01 2oc6A1 LYS 80 HB2 -0.05 0.04 0.12 -0.04 1.87 1.94 2oc6A1 LYS 80 HB3 -0.07 0.05 0.10 -0.04 1.79 1.83 2oc6A1 LYS 80 HG2 -0.04 -0.05 -0.01 -0.04 1.46 1.31 2oc6A1 LYS 80 HG3 -0.06 0.01 -0.04 -0.04 1.46 1.34 2oc6A1 ALA 81 H -0.13 0.44 -0.15 -0.55 8.40 8.01 2oc6A1 ALA 81 HA -0.22 0.03 0.56 -0.75 4.34 3.95 2oc6A1 ALA 81 HB3 -0.44 -0.02 0.16 -0.04 1.41 1.07 2oc6A1 GLY 82 H -0.13 0.30 -0.52 -0.55 8.43 7.54 2oc6A1 GLY 82 HA2 -0.05 0.06 0.26 -0.51 4.01 3.78 2oc6A1 GLY 82 HA3 -0.11 0.06 0.50 -0.51 4.01 3.94 2oc6A1 TYR 83 H -0.18 0.14 -0.21 -0.55 8.29 7.49 2oc6A1 TYR 83 HA -0.02 0.06 0.33 -0.75 4.56 4.18 2oc6A1 TYR 83 HB2 -0.03 -0.08 0.03 -0.04 3.06 2.94 2oc6A1 TYR 83 HB3 -0.03 0.07 0.02 -0.04 2.98 2.99 2oc6A1 TYR 83 HD2 -0.07 0.01 0.06 -0.04 7.15 7.11 2oc6A1 TYR 83 HE2 -0.08 -0.00 0.05 -0.04 6.85 6.78 2oc6A1 ASP 84 H 0.11 0.13 0.27 -0.55 8.40 8.36 2oc6A1 ASP 84 HA 0.06 0.00 0.63 -0.75 4.63 4.56 2oc6A1 ASP 84 HB2 -0.04 0.00 0.14 -0.04 2.71 2.77 2oc6A1 ASP 84 HB3 -0.04 0.00 0.05 -0.04 2.70 2.67 2oc6A1 TYR 85 H -0.15 0.28 0.24 -0.55 8.29 8.11 2oc6A1 TYR 85 HA -0.07 0.15 0.78 -0.75 4.56 4.66 2oc6A1 TYR 85 HB2 -0.03 0.14 0.10 -0.04 3.06 3.22 2oc6A1 TYR 85 HB3 -0.01 -0.01 -0.17 -0.04 2.98 2.75 2oc6A1 TYR 85 HD2 -0.01 0.25 -0.13 -0.04 7.15 7.22 2oc6A1 TYR 85 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.68 2oc6A1 THR 86 H 0.07 0.55 0.26 -0.55 8.28 8.60 2oc6A1 THR 86 HA -0.12 0.22 0.80 -0.75 4.39 4.54 2oc6A1 THR 86 HB -0.05 -0.05 0.20 -0.04 4.32 4.37 2oc6A1 THR 86 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.02 2oc6A1 GLU 87 H -0.03 0.16 0.14 -0.55 8.60 8.33 2oc6A1 GLU 87 HA 0.04 0.15 0.47 -0.75 4.29 4.20 2oc6A1 GLU 87 HB2 -0.02 0.02 0.14 -0.04 2.09 2.18 2oc6A1 GLU 87 HB3 -0.04 -0.00 0.04 -0.04 1.99 1.94 2oc6A1 GLU 87 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 2oc6A1 GLU 87 HG3 0.00 0.04 0.07 -0.04 2.34 2.42 2oc6A1 GLN 88 H -0.02 -0.04 -0.23 -0.55 8.47 7.63 2oc6A1 GLN 88 HA -0.03 0.13 0.69 -0.75 4.36 4.40 2oc6A1 GLN 88 HB2 -0.07 -0.00 -0.06 -0.04 2.15 1.97 2oc6A1 GLN 88 HB3 -0.10 0.04 -0.05 -0.04 2.02 1.87 2oc6A1 GLN 88 HG2 -0.15 -0.00 -0.07 -0.04 2.40 2.14 2oc6A1 GLN 88 HG3 -0.10 -0.08 -0.11 -0.04 2.39 2.06 2oc6A1 GLN 88 HE21 -0.15 0.04 -0.04 -0.04 6.97 6.78 2oc6A1 GLN 88 HE22 -0.11 -0.05 -0.03 -0.04 7.69 7.46 2oc6A1 LEU 89 H 0.00 -0.03 -0.05 -0.55 8.37 7.75 2oc6A1 LEU 89 HA -0.01 0.30 0.77 -0.75 4.35 4.65 2oc6A1 LEU 89 HB2 -0.05 0.10 -0.06 -0.04 1.64 1.59 2oc6A1 LEU 89 HB3 -0.03 0.06 -0.36 -0.04 1.64 1.27 2oc6A1 LEU 89 HG -0.04 -0.21 -0.16 -0.04 1.64 1.18 2oc6A1 LEU 89 HD13 -0.08 0.00 -0.40 -0.04 0.93 0.41 2oc6A1 LEU 89 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.62 2oc6A1 ILE 90 H -0.07 0.67 0.37 -0.55 8.25 8.67 2oc6A1 ILE 90 HA -0.00 0.20 1.03 -0.75 4.18 4.65 2oc6A1 ILE 90 HB -0.14 0.05 -0.00 -0.04 1.89 1.76 2oc6A1 ILE 90 HG12 -0.11 0.09 0.07 -0.04 1.49 1.50 2oc6A1 ILE 90 HG13 -0.24 -0.07 -0.08 -0.04 1.21 0.77 2oc6A1 ILE 90 HG23 -0.03 0.00 -0.12 -0.04 0.93 0.75 2oc6A1 ILE 90 HD13 -0.22 0.00 -0.10 -0.04 0.88 0.53 2oc6A1 ARG 91 H -0.15 0.69 0.24 -0.55 8.46 8.69 2oc6A1 ARG 91 HA -0.42 0.18 0.88 -0.75 4.34 4.23 2oc6A1 ARG 91 HB2 -0.24 0.03 0.14 -0.04 1.90 1.78 2oc6A1 ARG 91 HB3 -0.58 -0.04 -0.11 -0.04 1.80 1.03 2oc6A1 ARG 91 HG2 -1.35 -0.01 -0.19 -0.04 1.67 0.07 2oc6A1 ARG 91 HG3 -0.36 -0.04 -0.39 -0.04 1.67 0.84 2oc6A1 ARG 91 HD2 -0.19 -0.02 -0.19 -0.04 3.22 2.79 2oc6A1 ARG 91 HD3 -0.33 -0.02 -0.13 -0.04 3.22 2.70 2oc6A1 ILE 92 H -0.38 0.73 0.22 -0.55 8.25 8.28 2oc6A1 ILE 92 HA -0.49 0.19 0.79 -0.75 4.18 3.92 2oc6A1 ILE 92 HB -0.41 -0.03 0.23 -0.04 1.89 1.64 2oc6A1 ILE 92 HG12 -1.60 0.03 -0.09 -0.04 1.49 -0.22 2oc6A1 ILE 92 HG13 -0.59 0.00 -0.16 -0.04 1.21 0.42 2oc6A1 ILE 92 HG23 -0.19 0.04 -0.10 -0.04 0.93 0.64 2oc6A1 ILE 92 HD13 -0.29 -0.03 -0.03 -0.04 0.88 0.49 2oc6A1 PRO 93 HA -0.19 0.24 0.64 -0.51 4.44 4.61 2oc6A1 PRO 93 HB2 0.05 -0.07 -0.05 -0.04 2.28 2.17 2oc6A1 PRO 93 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2oc6A1 PRO 93 HG2 0.08 0.07 0.05 -0.04 2.03 2.19 2oc6A1 PRO 93 HG3 0.04 0.01 0.04 -0.04 2.03 2.07 2oc6A1 PRO 93 HD2 0.19 0.14 0.19 -0.04 3.68 4.16 2oc6A1 PRO 93 HD3 0.06 0.39 0.22 -0.04 3.65 4.28 2oc6A1 TRP 94 H -0.19 0.36 0.21 -0.55 7.97 7.81 2oc6A1 TRP 94 HA 0.11 0.12 0.44 -0.75 4.62 4.54 2oc6A1 TRP 94 HB2 0.05 0.00 0.01 -0.04 3.23 3.25 2oc6A1 TRP 94 HB3 0.20 -0.06 0.02 -0.04 3.23 3.35 2oc6A1 TRP 94 HD1 -0.15 0.08 -0.13 -0.04 7.22 6.98 2oc6A1 TRP 94 HE1 -0.24 0.25 -0.37 -0.04 10.20 9.80 2oc6A1 TRP 94 HE3 -0.00 0.02 -0.01 -0.04 7.59 7.56 2oc6A1 TRP 94 HZ2 -0.08 0.02 -0.05 -0.04 7.44 7.30 2oc6A1 TRP 94 HZ3 -0.10 -0.01 -0.00 -0.04 7.13 6.98 2oc6A1 TRP 94 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 2oc6A1 ASN 95 H 0.17 0.04 -0.25 -0.55 8.53 7.94 2oc6A1 ASN 95 HA 0.10 0.19 0.82 -0.75 4.76 5.12 2oc6A1 ASN 95 HB2 0.06 0.01 0.17 -0.04 2.88 3.07 2oc6A1 ASN 95 HB3 0.11 -0.04 0.03 -0.04 2.79 2.85 2oc6A1 ASN 95 HD21 0.06 -0.00 0.01 -0.04 7.03 7.05 2oc6A1 ASN 95 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 2oc6A1 GLY 96 H 0.11 0.42 -0.38 -0.55 8.43 8.04 2oc6A1 GLY 96 HA2 0.06 0.09 0.38 -0.51 4.01 4.02 2oc6A1 GLY 96 HA3 0.07 0.03 0.35 -0.51 4.01 3.95 2oc6A1 PRO 97 HA 0.09 0.09 0.45 -0.51 4.44 4.56 2oc6A1 PRO 97 HB2 0.04 0.05 -0.14 -0.04 2.28 2.18 2oc6A1 PRO 97 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 2oc6A1 PRO 97 HG2 0.00 0.04 0.03 -0.04 2.03 2.07 2oc6A1 PRO 97 HG3 0.03 0.03 0.05 -0.04 2.03 2.09 2oc6A1 PRO 97 HD2 0.02 0.14 0.18 -0.04 3.68 3.98 2oc6A1 PRO 97 HD3 0.04 0.12 0.17 -0.04 3.65 3.94 2oc6A1 VAL 98 H 0.01 0.12 0.15 -0.55 8.24 7.97 2oc6A1 VAL 98 HA -0.09 0.13 0.72 -0.75 4.13 4.14 2oc6A1 VAL 98 HB -0.43 -0.04 0.13 -0.04 2.12 1.74 2oc6A1 VAL 98 HG13 -0.89 -0.01 -0.21 -0.04 0.97 -0.18 2oc6A1 VAL 98 HG23 -0.13 0.03 -0.00 -0.04 0.95 0.80 2oc6A1 ASP 99 H 0.08 0.26 0.05 -0.55 8.40 8.24 2oc6A1 ASP 99 HA -0.02 0.13 0.78 -0.75 4.63 4.76 2oc6A1 ASP 99 HB2 0.01 0.15 0.09 -0.04 2.71 2.93 2oc6A1 ASP 99 HB3 0.15 0.02 0.20 -0.04 2.70 3.03 2oc6A1 TYR 100 H 0.01 0.36 0.05 -0.55 8.29 8.16 2oc6A1 TYR 100 HA -0.34 0.10 0.34 -0.75 4.56 3.91 2oc6A1 TYR 100 HB2 -0.29 0.00 0.08 -0.04 3.06 2.82 2oc6A1 TYR 100 HB3 -0.67 0.06 -0.00 -0.04 2.98 2.32 2oc6A1 TYR 100 HD2 -1.52 0.05 0.02 -0.04 7.15 5.65 2oc6A1 TYR 100 HE2 -0.38 0.02 -0.00 -0.04 6.85 6.45 2oc6A1 THR 101 H 0.07 0.08 -0.15 -0.55 8.28 7.73 2oc6A1 THR 101 HA 0.15 0.12 0.46 -0.75 4.39 4.36 2oc6A1 THR 101 HB 0.04 -0.02 0.04 -0.04 4.32 4.34 2oc6A1 THR 101 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 2oc6A1 LEU 102 H 0.04 0.07 -0.30 -0.55 8.37 7.63 2oc6A1 LEU 102 HA 0.05 0.04 0.37 -0.75 4.35 4.06 2oc6A1 LEU 102 HB2 0.04 -0.05 0.05 -0.04 1.64 1.64 2oc6A1 LEU 102 HB3 0.06 0.16 0.10 -0.04 1.64 1.91 2oc6A1 LEU 102 HG 0.04 0.06 -0.24 -0.04 1.64 1.46 2oc6A1 LEU 102 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2oc6A1 LEU 102 HD23 0.12 0.00 -0.08 -0.04 0.89 0.90 2oc6A1 LEU 103 H 0.05 0.31 -0.15 -0.55 8.37 8.03 2oc6A1 LEU 103 HA 0.11 0.06 0.39 -0.75 4.35 4.16 2oc6A1 LEU 103 HB2 0.19 0.03 0.08 -0.04 1.64 1.90 2oc6A1 LEU 103 HB3 0.40 0.04 -0.04 -0.04 1.64 2.00 2oc6A1 LEU 103 HG -0.10 0.07 -0.04 -0.04 1.64 1.54 2oc6A1 LEU 103 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.67 2oc6A1 LEU 103 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 2oc6A1 GLU 104 H 0.34 0.46 -0.22 -0.55 8.60 8.63 2oc6A1 GLU 104 HA 0.37 0.02 0.42 -0.75 4.29 4.35 2oc6A1 GLU 104 HB2 0.25 0.12 0.18 -0.04 2.09 2.60 2oc6A1 GLU 104 HB3 0.27 -0.07 -0.05 -0.04 1.99 2.09 2oc6A1 GLU 104 HG2 0.56 -0.01 0.01 -0.04 2.34 2.86 2oc6A1 GLU 104 HG3 0.75 0.19 0.06 -0.04 2.34 3.31 2oc6A1 LYS 105 H 0.15 0.47 -0.18 -0.55 8.42 8.31 2oc6A1 LYS 105 HA 0.13 -0.03 0.25 -0.75 4.32 3.91 2oc6A1 LYS 105 HB2 0.08 0.20 0.16 -0.04 1.87 2.27 2oc6A1 LYS 105 HB3 0.09 -0.07 0.11 -0.04 1.79 1.88 2oc6A1 LYS 105 HG2 0.09 -0.05 0.02 -0.04 1.46 1.47 2oc6A1 LYS 105 HG3 0.08 0.13 0.03 -0.04 1.46 1.66 2oc6A1 LYS 105 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2oc6A1 LYS 105 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2oc6A1 LYS 105 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2oc6A1 LYS 105 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 2oc6A1 ILE 107 HA -0.16 -0.01 0.32 -0.75 4.18 3.58 2oc6A1 ILE 107 HB -0.31 0.04 0.11 -0.04 1.89 1.69 2oc6A1 ILE 107 HG12 -0.21 -0.03 -0.01 -0.04 1.49 1.20 2oc6A1 ILE 107 HG13 -0.04 0.10 0.11 -0.04 1.21 1.34 2oc6A1 ILE 107 HG23 -0.93 -0.02 -0.18 -0.04 0.93 -0.24 2oc6A1 ILE 107 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.64 2oc6A1 GLU 108 H -0.01 0.81 -0.40 -0.55 8.60 8.45 2oc6A1 GLU 108 HA -0.06 -0.01 0.43 -0.75 4.29 3.90 2oc6A1 GLU 108 HB2 0.10 0.12 0.09 -0.04 2.09 2.36 2oc6A1 GLU 108 HB3 0.08 -0.11 0.02 -0.04 1.99 1.94 2oc6A1 GLU 108 HG2 0.18 -0.06 0.01 -0.04 2.34 2.42 2oc6A1 GLU 108 HG3 0.10 0.09 0.04 -0.04 2.34 2.53 2oc6A1 PHE 109 H 0.16 0.65 0.27 -0.55 8.34 8.86 2oc6A1 PHE 109 HA -0.08 -0.01 0.56 -0.75 4.62 4.34 2oc6A1 PHE 109 HB2 -0.10 0.05 0.16 -0.04 3.15 3.22 2oc6A1 PHE 109 HB3 -0.09 0.06 0.13 -0.04 3.06 3.12 2oc6A1 PHE 109 HD2 -0.22 0.03 -0.03 -0.04 7.28 7.02 2oc6A1 PHE 109 HE2 -0.19 -0.05 -0.10 -0.04 7.38 7.00 2oc6A1 PHE 109 HZ -0.15 -0.03 -0.04 -0.04 7.32 7.06 2oc6A1 ASN 110 H -0.01 0.24 -0.18 -0.55 8.53 8.04 2oc6A1 ASN 110 HA -0.29 -0.06 0.30 -0.75 4.76 3.95 2oc6A1 ASN 110 HB2 -0.10 0.14 0.20 -0.04 2.88 3.07 2oc6A1 ASN 110 HB3 -0.12 0.05 0.11 -0.04 2.79 2.79 2oc6A1 ASN 110 HD21 0.10 0.31 0.24 -0.04 7.03 7.63 2oc6A1 ASN 110 HD22 -0.05 0.62 0.28 -0.04 7.74 8.54 2oc6A1 ILE 111 H -0.13 0.59 -0.11 -0.55 8.25 8.05 2oc6A1 ILE 111 HA -0.10 0.05 0.31 -0.75 4.18 3.69 2oc6A1 ILE 111 HB -0.08 0.05 0.12 -0.04 1.89 1.94 2oc6A1 ILE 111 HG12 -0.12 -0.05 -0.04 -0.04 1.49 1.24 2oc6A1 ILE 111 HG13 -0.19 0.22 0.04 -0.04 1.21 1.24 2oc6A1 ILE 111 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2oc6A1 ILE 111 HD13 -0.19 -0.03 -0.10 -0.04 0.88 0.52 2oc6A1 LEU 112 H -0.13 0.44 -0.19 -0.55 8.37 7.95 2oc6A1 LEU 112 HA -0.06 0.03 0.51 -0.75 4.35 4.08 2oc6A1 LEU 112 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.67 2oc6A1 LEU 112 HB3 -0.13 0.12 0.23 -0.04 1.64 1.82 2oc6A1 LEU 112 HG -0.09 -0.01 -0.25 -0.04 1.64 1.25 2oc6A1 LEU 112 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.89 2oc6A1 LEU 112 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 2oc6A1 ASP 113 H -0.41 0.79 0.09 -0.55 8.40 8.33 2oc6A1 ASP 113 HA -0.23 -0.01 0.37 -0.75 4.63 4.01 2oc6A1 ASP 113 HB2 -1.26 0.04 0.12 -0.04 2.71 1.57 2oc6A1 ASP 113 HB3 -0.69 0.05 -0.01 -0.04 2.70 2.01 2oc6A1 LYS 114 H -0.15 0.58 -0.36 -0.55 8.42 7.93 2oc6A1 LYS 114 HA -0.03 0.03 0.84 -0.75 4.32 4.40 2oc6A1 LYS 114 HB2 -0.07 0.28 0.08 -0.04 1.87 2.12 2oc6A1 LYS 114 HB3 -0.01 -0.04 0.15 -0.04 1.79 1.86 2oc6A1 LYS 114 HG2 -0.04 -0.13 -0.07 -0.04 1.46 1.18 2oc6A1 LYS 114 HG3 -0.12 -0.02 -0.03 -0.04 1.46 1.24 2oc6A1 LYS 114 HD2 0.03 -0.13 0.03 -0.04 1.69 1.58 2oc6A1 LYS 114 HD3 -0.06 0.25 0.05 -0.04 1.68 1.89 2oc6A1 LYS 114 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 2oc6A1 LYS 114 HE3 0.04 -0.21 -0.06 -0.04 2.99 2.72 2oc6A1 ALA 115 H -0.04 0.38 -0.38 -0.55 8.40 7.82 2oc6A1 ALA 115 HA 0.08 0.09 0.31 -0.75 4.34 4.07 2oc6A1 ALA 115 HB3 -0.04 -0.00 0.14 -0.04 1.41 1.46 2oc6A1 ASP 116 H -0.04 0.08 -0.28 -0.55 8.40 7.62 2oc6A1 ASP 116 HA -0.10 0.19 0.69 -0.75 4.63 4.66 2oc6A1 ASP 116 HB2 -0.04 -0.02 -0.00 -0.04 2.71 2.60 2oc6A1 ASP 116 HB3 -0.02 -0.02 -0.02 -0.04 2.70 2.59 2oc6A1 CYS 117 H 0.04 0.40 -0.42 -0.55 8.50 7.97 2oc6A1 CYS 117 HA 0.03 -0.10 0.50 -0.75 4.58 4.26 2oc6A1 CYS 117 HB2 0.04 -0.08 0.12 -0.04 2.97 3.01 2oc6A1 CYS 117 HB3 0.10 0.25 0.14 -0.04 2.97 3.42 2oc6A1 SER 118 H 0.05 0.00 0.21 -0.55 8.46 8.17 2oc6A1 SER 118 HA 0.05 0.26 0.62 -0.75 4.49 4.67 2oc6A1 SER 118 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2oc6A1 SER 118 HB3 0.02 0.08 0.07 -0.04 3.93 4.05 2oc6A1 THR 119 H 0.07 0.05 -0.10 -0.55 8.28 7.75 2oc6A1 THR 119 HA 0.10 0.18 0.84 -0.75 4.39 4.76 2oc6A1 THR 119 HB 0.15 -0.11 0.10 -0.04 4.32 4.42 2oc6A1 THR 119 HG23 0.08 -0.02 -0.11 -0.04 1.22 1.13 2oc6A1 PHE 120 H 0.20 0.05 0.13 -0.55 8.34 8.17 2oc6A1 PHE 120 HA -0.10 0.23 0.58 -0.75 4.62 4.58 2oc6A1 PHE 120 HB2 -0.13 0.05 0.15 -0.04 3.15 3.18 2oc6A1 PHE 120 HB3 -0.29 -0.12 0.15 -0.04 3.06 2.76 2oc6A1 PHE 120 HD2 -1.25 0.12 -0.07 -0.04 7.28 6.04 2oc6A1 PHE 120 HE2 -0.71 -0.00 -0.14 -0.04 7.38 6.48 2oc6A1 PHE 120 HZ 0.04 0.04 -0.13 -0.04 7.32 7.22 2oc6A1 TRP 121 H 0.29 0.03 0.01 -0.55 7.97 7.75 2oc6A1 TRP 121 HA -0.01 0.18 0.83 -0.75 4.62 4.86 2oc6A1 TRP 121 HB2 0.08 -0.01 -0.05 -0.04 3.23 3.22 2oc6A1 TRP 121 HB3 0.01 0.03 0.05 -0.04 3.23 3.28 2oc6A1 TRP 121 HD1 0.17 -0.02 0.00 -0.04 7.22 7.33 2oc6A1 TRP 121 HE1 0.16 -0.01 -0.03 -0.04 10.20 10.28 2oc6A1 TRP 121 HE3 -0.28 0.01 0.00 -0.04 7.59 7.28 2oc6A1 TRP 121 HZ2 -0.37 -0.01 -0.07 -0.04 7.44 6.95 2oc6A1 TRP 121 HZ3 -1.58 0.02 -0.11 -0.04 7.13 5.42 2oc6A1 TRP 121 HH2 -0.43 0.02 -0.09 -0.04 7.19 6.65 2oc6A1 ARG 122 H 0.26 0.09 0.11 -0.55 8.46 8.37 2oc6A1 ARG 122 HA 0.11 0.05 0.49 -0.75 4.34 4.23 2oc6A1 ARG 122 HB2 0.12 -0.09 0.11 -0.04 1.90 1.99 2oc6A1 ARG 122 HB3 0.08 0.02 0.01 -0.04 1.80 1.87 2oc6A1 ARG 122 HG2 0.06 0.06 0.04 -0.04 1.67 1.78 2oc6A1 ARG 122 HG3 0.11 0.08 0.07 -0.04 1.67 1.88 2oc6A1 ARG 122 HD2 0.10 -0.15 0.02 -0.04 3.22 3.15 2oc6A1 ARG 122 HD3 0.07 -0.02 0.00 -0.04 3.22 3.23 2oc6A1 LYS 123 H 0.08 0.07 0.07 -0.55 8.42 8.09 2oc6A1 LYS 123 HA 0.09 0.19 0.40 -0.75 4.32 4.25