============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 11 0.900 22.807 7.791 4.228 -99.200 -91.000 HIS 21 0.900 23.479 2.869 -14.053 -99.200 -91.000 PHE 22 1.000 30.614 5.421 -15.720 -99.200 -91.000 TRP 42 1.040 14.945 18.797 2.339 -99.200 -91.000 TRP6 42 1.020 14.158 18.449 0.121 -99.200 -91.000 PHE 53 1.000 14.371 6.060 -9.651 -99.200 -91.000 PHE 57 1.000 20.838 12.452 -20.040 -99.200 -91.000 TRP 67 1.040 18.632 17.833 -22.314 -99.200 -91.000 TRP6 67 1.020 16.987 17.151 -20.756 -99.200 -91.000 PHE 68 1.000 13.156 10.960 -23.397 -99.200 -91.000 HIS 71 0.900 7.118 12.373 -17.820 -99.200 -91.000 TYR 73 0.840 13.427 3.482 -15.853 -99.200 -91.000 TYR 78 0.840 8.805 8.376 -5.650 -99.200 -91.000 PHE 81 1.000 13.621 2.548 -5.654 -99.200 -91.000 TRP 93 1.040 19.273 16.356 -11.298 -99.200 -91.000 TRP6 93 1.020 20.704 16.312 -13.164 -99.200 -91.000 TYR 94 0.840 22.720 8.869 -10.211 -99.200 -91.000 HIS 95 0.900 26.106 15.042 -14.065 -99.200 -91.000 HIS 101 0.900 28.171 16.707 -18.673 -99.200 -91.000 TYR 114 0.840 9.095 14.022 -11.921 -99.200 -91.000 TYR 135 0.840 27.724 21.422 -8.633 -99.200 -91.000 PHE 146 1.000 22.687 22.892 -11.456 -99.200 -91.000 HIS 148 0.900 30.567 23.725 -6.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o96A1 PRO 2 HA 0.02 -0.11 0.23 -0.51 4.44 4.06 2o96A1 PRO 2 HB2 0.02 0.12 0.07 -0.04 2.28 2.45 2o96A1 PRO 2 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 2o96A1 PRO 2 HG2 0.01 0.01 0.03 -0.04 2.03 2.05 2o96A1 PRO 2 HG3 0.02 -0.01 0.02 -0.04 2.03 2.01 2o96A1 PRO 2 HD2 0.01 -0.00 -0.01 -0.04 3.68 3.64 2o96A1 PRO 2 HD3 0.01 -0.02 0.01 -0.04 3.65 3.61 2o96A1 GLU 3 H 0.02 0.12 0.07 -0.55 8.60 8.26 2o96A1 GLU 3 HA 0.01 0.14 0.49 -0.75 4.29 4.17 2o96A1 GLU 3 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 2o96A1 GLU 3 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 2o96A1 GLU 3 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2o96A1 GLU 3 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 2o96A1 LEU 4 H 0.03 0.07 -0.68 -0.55 8.37 7.25 2o96A1 LEU 4 HA 0.05 0.13 0.76 -0.75 4.35 4.52 2o96A1 LEU 4 HB2 0.06 0.17 -0.10 -0.04 1.64 1.73 2o96A1 LEU 4 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.55 2o96A1 LEU 4 HG 0.03 -0.21 -0.04 -0.04 1.64 1.38 2o96A1 LEU 4 HD13 0.04 0.06 -0.20 -0.04 0.93 0.79 2o96A1 LEU 4 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2o96A1 ALA 5 H 0.08 0.13 0.11 -0.55 8.40 8.17 2o96A1 ALA 5 HA 0.05 0.08 0.37 -0.75 4.34 4.08 2o96A1 ALA 5 HB3 0.11 0.00 0.10 -0.04 1.41 1.58 2o96A1 VAL 6 H 0.16 0.09 -0.04 -0.55 8.24 7.90 2o96A1 VAL 6 HA 0.22 0.16 0.83 -0.75 4.13 4.59 2o96A1 VAL 6 HB 0.13 -0.01 -0.03 -0.04 2.12 2.17 2o96A1 VAL 6 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.78 2o96A1 VAL 6 HG23 0.38 0.00 -0.15 -0.04 0.95 1.14 2o96A1 GLN 7 H 0.07 0.65 0.35 -0.55 8.47 9.00 2o96A1 GLN 7 HA 0.03 0.15 0.79 -0.75 4.36 4.58 2o96A1 GLN 7 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 2o96A1 GLN 7 HB3 0.04 0.03 -0.13 -0.04 2.02 1.92 2o96A1 GLN 7 HG2 0.04 0.14 -0.03 -0.04 2.40 2.51 2o96A1 GLN 7 HG3 0.02 -0.05 -0.18 -0.04 2.39 2.13 2o96A1 GLN 7 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 2o96A1 GLN 7 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 2o96A1 LYS 8 H 0.01 0.25 0.32 -0.55 8.42 8.45 2o96A1 LYS 8 HA -0.04 0.30 0.56 -0.75 4.32 4.39 2o96A1 LYS 8 HB2 -0.01 0.07 -0.17 -0.04 1.87 1.72 2o96A1 LYS 8 HB3 -0.01 -0.10 0.01 -0.04 1.79 1.65 2o96A1 LYS 8 HG2 -0.05 0.02 -0.20 -0.04 1.46 1.19 2o96A1 LYS 8 HG3 -0.04 0.01 -0.03 -0.04 1.46 1.36 2o96A1 LYS 8 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.55 2o96A1 LYS 8 HD3 -0.02 -0.06 -0.14 -0.04 1.68 1.42 2o96A1 LYS 8 HE2 -0.05 0.00 -0.19 -0.04 2.99 2.71 2o96A1 LYS 8 HE3 -0.04 0.00 -0.11 -0.04 2.99 2.80 2o96A1 VAL 9 H -0.07 0.78 0.31 -0.55 8.24 8.71 2o96A1 VAL 9 HA -0.11 0.27 0.99 -0.75 4.13 4.53 2o96A1 VAL 9 HB -0.10 -0.05 0.09 -0.04 2.12 2.01 2o96A1 VAL 9 HG13 -0.13 -0.02 -0.21 -0.04 0.97 0.57 2o96A1 VAL 9 HG23 -0.10 0.02 -0.26 -0.04 0.95 0.58 2o96A1 VAL 10 H -0.08 0.79 0.27 -0.55 8.24 8.66 2o96A1 VAL 10 HA -0.11 0.26 0.93 -0.75 4.13 4.45 2o96A1 VAL 10 HB -0.06 -0.08 0.16 -0.04 2.12 2.10 2o96A1 VAL 10 HG13 -0.28 -0.00 -0.27 -0.04 0.97 0.38 2o96A1 VAL 10 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 2o96A1 VAL 11 H -0.12 0.69 0.24 -0.55 8.24 8.50 2o96A1 VAL 11 HA -0.02 0.13 0.73 -0.75 4.13 4.21 2o96A1 VAL 11 HB -0.10 0.01 -0.01 -0.04 2.12 1.97 2o96A1 VAL 11 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.65 2o96A1 VAL 11 HG23 -0.11 0.01 -0.21 -0.04 0.95 0.61 2o96A1 HIS 12 H 0.18 0.58 0.29 -0.55 8.41 8.92 2o96A1 HIS 12 HA -0.04 0.00 0.58 -0.75 4.63 4.42 2o96A1 HIS 12 HB2 -0.03 0.11 0.25 -0.04 3.26 3.56 2o96A1 HIS 12 HB3 -0.02 -0.08 0.10 -0.04 3.20 3.16 2o96A1 HIS 12 HD2 -0.05 0.29 -0.08 -0.04 6.97 7.08 2o96A1 HIS 12 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2o96A1 PRO 13 HA -0.02 0.09 0.34 -0.51 4.44 4.34 2o96A1 PRO 13 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 2o96A1 PRO 13 HB3 -0.00 0.11 0.04 -0.04 2.02 2.12 2o96A1 PRO 13 HG2 0.01 0.10 0.06 -0.04 2.03 2.16 2o96A1 PRO 13 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 2o96A1 PRO 13 HD2 0.06 0.10 0.25 -0.04 3.68 4.04 2o96A1 PRO 13 HD3 -0.07 0.10 0.25 -0.04 3.65 3.89 2o96A1 LEU 14 H 0.05 0.13 -0.21 -0.55 8.37 7.80 2o96A1 LEU 14 HA 0.02 0.05 0.30 -0.75 4.35 3.97 2o96A1 LEU 14 HB2 0.03 0.02 0.12 -0.04 1.64 1.76 2o96A1 LEU 14 HB3 0.03 0.06 0.14 -0.04 1.64 1.83 2o96A1 LEU 14 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 2o96A1 LEU 14 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 2o96A1 LEU 14 HD23 0.04 0.05 0.06 -0.04 0.89 1.00 2o96A1 VAL 15 H 0.02 0.24 -0.21 -0.55 8.24 7.73 2o96A1 VAL 15 HA -0.05 -0.02 0.18 -0.75 4.13 3.48 2o96A1 VAL 15 HB -0.06 0.09 -0.01 -0.04 2.12 2.10 2o96A1 VAL 15 HG13 -0.18 -0.02 -0.26 -0.04 0.97 0.48 2o96A1 VAL 15 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.65 2o96A1 LEU 16 H -0.05 0.37 -0.23 -0.55 8.37 7.91 2o96A1 LEU 16 HA -0.12 -0.03 0.18 -0.75 4.35 3.64 2o96A1 LEU 16 HB2 -0.08 -0.04 -0.07 -0.04 1.64 1.41 2o96A1 LEU 16 HB3 -0.05 0.06 0.04 -0.04 1.64 1.65 2o96A1 LEU 16 HG -0.05 0.01 -0.22 -0.04 1.64 1.33 2o96A1 LEU 16 HD13 -0.08 0.00 -0.09 -0.04 0.93 0.72 2o96A1 LEU 16 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 2o96A1 LEU 17 H -0.02 0.66 -0.32 -0.55 8.37 8.15 2o96A1 LEU 17 HA -0.01 0.00 0.35 -0.75 4.35 3.94 2o96A1 LEU 17 HB2 -0.00 -0.04 -0.02 -0.04 1.64 1.54 2o96A1 LEU 17 HB3 0.00 0.09 0.07 -0.04 1.64 1.77 2o96A1 LEU 17 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 2o96A1 LEU 17 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2o96A1 LEU 17 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2o96A1 SER 18 H -0.00 1.12 0.14 -0.55 8.46 9.17 2o96A1 SER 18 HA 0.05 -0.03 0.50 -0.75 4.49 4.26 2o96A1 SER 18 HB2 0.00 0.10 -0.00 -0.04 3.95 4.00 2o96A1 SER 18 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.86 2o96A1 VAL 19 H -0.09 0.76 -0.08 -0.55 8.24 8.28 2o96A1 VAL 19 HA 0.10 -0.04 0.18 -0.75 4.13 3.62 2o96A1 VAL 19 HB -0.18 0.09 -0.02 -0.04 2.12 1.96 2o96A1 VAL 19 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.64 2o96A1 VAL 19 HG23 -0.75 0.02 -0.16 -0.04 0.95 0.02 2o96A1 VAL 20 H -0.03 0.63 -0.07 -0.55 8.24 8.23 2o96A1 VAL 20 HA 0.02 -0.02 0.28 -0.75 4.13 3.66 2o96A1 VAL 20 HB 0.00 0.05 0.14 -0.04 2.12 2.27 2o96A1 VAL 20 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 2o96A1 VAL 20 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90 2o96A1 ASP 21 H 0.06 0.52 -0.28 -0.55 8.40 8.16 2o96A1 ASP 21 HA 0.08 -0.04 0.47 -0.75 4.63 4.38 2o96A1 ASP 21 HB2 0.07 0.37 0.25 -0.04 2.71 3.36 2o96A1 ASP 21 HB3 0.09 -0.06 0.05 -0.04 2.70 2.74 2o96A1 HIS 22 H 0.20 0.64 0.08 -0.55 8.41 8.78 2o96A1 HIS 22 HA 0.08 -0.07 0.34 -0.75 4.63 4.23 2o96A1 HIS 22 HB2 0.12 -0.06 0.08 -0.04 3.26 3.36 2o96A1 HIS 22 HB3 0.13 0.12 0.09 -0.04 3.20 3.49 2o96A1 HIS 22 HD2 0.30 -0.04 -0.17 -0.04 6.97 7.01 2o96A1 HIS 22 HE1 0.08 -0.00 -0.03 -0.04 7.75 7.75 2o96A1 PHE 23 H 0.17 0.61 -0.57 -0.55 8.34 8.00 2o96A1 PHE 23 HA -0.28 -0.00 0.47 -0.75 4.62 4.05 2o96A1 PHE 23 HB2 -0.06 -0.05 -0.01 -0.04 3.15 2.99 2o96A1 PHE 23 HB3 -0.04 0.13 0.18 -0.04 3.06 3.29 2o96A1 PHE 23 HD2 -0.04 -0.05 -0.07 -0.04 7.28 7.07 2o96A1 PHE 23 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.25 2o96A1 PHE 23 HZ 0.01 0.03 -0.16 -0.04 7.32 7.16 2o96A1 ASN 24 H 0.22 0.57 0.21 -0.55 8.53 8.99 2o96A1 ASN 24 HA -0.02 0.01 0.51 -0.75 4.76 4.50 2o96A1 ASN 24 HB2 0.08 0.06 0.16 -0.04 2.88 3.13 2o96A1 ASN 24 HB3 0.05 -0.08 0.05 -0.04 2.79 2.77 2o96A1 ASN 24 HD21 0.08 0.03 0.01 -0.04 7.03 7.12 2o96A1 ASN 24 HD22 0.07 -0.05 -0.02 -0.04 7.74 7.70 2o96A1 ARG 25 H 0.04 1.04 -0.05 -0.55 8.46 8.93 2o96A1 ARG 25 HA 0.02 -0.02 0.38 -0.75 4.34 3.97 2o96A1 ARG 25 HB2 0.07 0.10 -0.14 -0.04 1.90 1.89 2o96A1 ARG 25 HB3 0.09 0.04 -0.10 -0.04 1.80 1.79 2o96A1 ARG 25 HG2 0.07 -0.03 -0.07 -0.04 1.67 1.60 2o96A1 ARG 25 HG3 0.05 -0.02 -0.02 -0.04 1.67 1.64 2o96A1 ARG 25 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 2o96A1 ARG 25 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 2o96A1 ILE 26 H -0.08 0.46 -0.40 -0.55 8.25 7.68 2o96A1 ILE 26 HA -0.02 0.10 0.83 -0.75 4.18 4.34 2o96A1 ILE 26 HB -0.02 -0.07 0.17 -0.04 1.89 1.93 2o96A1 ILE 26 HG12 -0.25 0.31 0.16 -0.04 1.49 1.67 2o96A1 ILE 26 HG13 -0.22 -0.00 -0.19 -0.04 1.21 0.75 2o96A1 ILE 26 HG23 0.11 0.02 -0.02 -0.04 0.93 1.00 2o96A1 ILE 26 HD13 -0.04 -0.04 0.02 -0.04 0.88 0.77 2o96A1 GLY 27 H -0.12 0.39 -0.45 -0.55 8.43 7.70 2o96A1 GLY 27 HA2 -0.17 0.02 0.59 -0.51 4.01 3.93 2o96A1 GLY 27 HA3 -0.14 0.09 0.34 -0.51 4.01 3.79 2o96A1 LYS 28 H -0.03 0.31 -0.09 -0.55 8.42 8.05 2o96A1 LYS 28 HA -0.01 0.04 0.43 -0.75 4.32 4.02 2o96A1 LYS 28 HB2 -0.00 0.04 0.11 -0.04 1.87 1.98 2o96A1 LYS 28 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 2o96A1 LYS 28 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 2o96A1 LYS 28 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 2o96A1 LYS 28 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 2o96A1 LYS 28 HD3 -0.00 0.01 0.09 -0.04 1.68 1.74 2o96A1 LYS 28 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2o96A1 LYS 28 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2o96A1 VAL 29 H -0.03 0.17 -0.72 -0.55 8.24 7.11 2o96A1 VAL 29 HA -0.01 0.15 0.80 -0.75 4.13 4.32 2o96A1 VAL 29 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2o96A1 VAL 29 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2o96A1 VAL 29 HG23 -0.01 -0.00 0.07 -0.04 0.95 0.96 2o96A1 GLY 30 H -0.02 0.23 -0.32 -0.55 8.43 7.77 2o96A1 GLY 30 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 2o96A1 GLY 30 HA3 -0.01 -0.07 0.27 -0.51 4.01 3.69 2o96A1 ASN 31 H -0.07 0.15 -0.25 -0.55 8.53 7.81 2o96A1 ASN 31 HA -0.06 -0.04 0.67 -0.75 4.76 4.57 2o96A1 ASN 31 HB2 -0.16 0.23 -0.02 -0.04 2.88 2.89 2o96A1 ASN 31 HB3 -0.22 -0.15 0.07 -0.04 2.79 2.45 2o96A1 ASN 31 HD21 -0.23 0.14 -0.05 -0.04 7.03 6.85 2o96A1 ASN 31 HD22 -0.15 -0.03 -0.01 -0.04 7.74 7.51 2o96A1 GLN 32 H -0.02 0.08 0.28 -0.55 8.47 8.27 2o96A1 GLN 32 HA 0.02 0.15 0.70 -0.75 4.36 4.47 2o96A1 GLN 32 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2o96A1 GLN 32 HB3 0.02 -0.03 0.19 -0.04 2.02 2.16 2o96A1 GLN 32 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 2o96A1 GLN 32 HG3 0.05 -0.03 -0.22 -0.04 2.39 2.15 2o96A1 GLN 32 HE21 0.05 -0.02 0.07 -0.04 6.97 7.03 2o96A1 GLN 32 HE22 0.07 0.00 0.11 -0.04 7.69 7.83 2o96A1 LYS 33 H 0.01 0.05 0.06 -0.55 8.42 7.99 2o96A1 LYS 33 HA 0.12 0.20 0.53 -0.75 4.32 4.42 2o96A1 LYS 33 HB2 0.11 0.11 0.02 -0.04 1.87 2.07 2o96A1 LYS 33 HB3 0.12 -0.05 0.10 -0.04 1.79 1.91 2o96A1 LYS 33 HG2 0.06 -0.02 -0.16 -0.04 1.46 1.29 2o96A1 LYS 33 HG3 0.05 -0.01 0.10 -0.04 1.46 1.56 2o96A1 LYS 33 HD2 0.07 0.01 0.06 -0.04 1.69 1.79 2o96A1 LYS 33 HD3 0.07 -0.00 0.01 -0.04 1.68 1.73 2o96A1 LYS 33 HE2 0.03 0.02 0.06 -0.04 2.99 3.06 2o96A1 LYS 33 HE3 0.04 -0.02 0.06 -0.04 2.99 3.03 2o96A1 ARG 34 H 0.16 0.06 0.12 -0.55 8.46 8.24 2o96A1 ARG 34 HA 0.35 0.14 0.52 -0.75 4.34 4.59 2o96A1 ARG 34 HB2 0.09 -0.09 0.01 -0.04 1.90 1.87 2o96A1 ARG 34 HB3 0.11 0.10 0.08 -0.04 1.80 2.05 2o96A1 ARG 34 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.54 2o96A1 ARG 34 HG3 -0.07 0.03 -0.59 -0.04 1.67 1.00 2o96A1 ARG 34 HD2 -0.46 -0.06 -0.13 -0.04 3.22 2.53 2o96A1 ARG 34 HD3 -0.50 0.11 -0.08 -0.04 3.22 2.72 2o96A1 VAL 35 H 0.22 0.08 0.21 -0.55 8.24 8.19 2o96A1 VAL 35 HA 0.14 0.18 0.67 -0.75 4.13 4.36 2o96A1 VAL 35 HB 0.29 -0.06 0.09 -0.04 2.12 2.40 2o96A1 VAL 35 HG13 0.38 -0.01 -0.24 -0.04 0.97 1.06 2o96A1 VAL 35 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.82 2o96A1 VAL 36 H 0.01 0.29 0.25 -0.55 8.24 8.24 2o96A1 VAL 36 HA -0.28 0.30 1.17 -0.75 4.13 4.57 2o96A1 VAL 36 HB -0.46 0.02 0.06 -0.04 2.12 1.70 2o96A1 VAL 36 HG13 -0.26 0.02 0.00 -0.04 0.97 0.69 2o96A1 VAL 36 HG23 -1.11 -0.01 -0.21 -0.04 0.95 -0.42 2o96A1 GLY 37 H -0.52 0.50 0.38 -0.55 8.43 8.25 2o96A1 GLY 37 HA2 -0.25 -0.00 0.90 -0.51 4.01 4.15 2o96A1 GLY 37 HA3 -0.80 0.06 0.19 -0.51 4.01 2.96 2o96A1 VAL 38 H -0.35 0.72 0.36 -0.55 8.24 8.42 2o96A1 VAL 38 HA -0.12 0.19 1.05 -0.75 4.13 4.51 2o96A1 VAL 38 HB -1.58 -0.03 0.11 -0.04 2.12 0.58 2o96A1 VAL 38 HG13 -0.42 0.03 -0.06 -0.04 0.97 0.48 2o96A1 VAL 38 HG23 -0.24 -0.01 -0.10 -0.04 0.95 0.56 2o96A1 LEU 39 H -0.08 0.57 0.18 -0.55 8.37 8.49 2o96A1 LEU 39 HA -0.07 0.20 0.96 -0.75 4.35 4.68 2o96A1 LEU 39 HB2 -0.06 -0.13 -0.18 -0.04 1.64 1.23 2o96A1 LEU 39 HB3 -0.08 0.04 -0.13 -0.04 1.64 1.43 2o96A1 LEU 39 HG 0.07 -0.16 -0.51 -0.04 1.64 1.00 2o96A1 LEU 39 HD13 -0.09 0.03 -0.19 -0.04 0.93 0.63 2o96A1 LEU 39 HD23 -0.00 0.03 -0.28 -0.04 0.89 0.60 2o96A1 LEU 40 H -0.06 0.97 0.47 -0.55 8.37 9.20 2o96A1 LEU 40 HA -0.05 0.47 1.10 -0.75 4.35 5.11 2o96A1 LEU 40 HB2 0.03 -0.10 -0.14 -0.04 1.64 1.39 2o96A1 LEU 40 HB3 0.09 0.01 -0.13 -0.04 1.64 1.56 2o96A1 LEU 40 HG -0.18 -0.12 -0.61 -0.04 1.64 0.69 2o96A1 LEU 40 HD13 -0.07 -0.01 -0.25 -0.04 0.93 0.56 2o96A1 LEU 40 HD23 0.00 0.05 -0.37 -0.04 0.89 0.53 2o96A1 GLY 41 H -0.01 0.69 0.39 -0.55 8.43 8.95 2o96A1 GLY 41 HA2 -0.02 -0.05 0.50 -0.51 4.01 3.93 2o96A1 GLY 41 HA3 -0.08 0.37 0.83 -0.51 4.01 4.62 2o96A1 SER 42 H -0.06 0.45 0.41 -0.55 8.46 8.72 2o96A1 SER 42 HA 0.11 0.19 0.90 -0.75 4.49 4.93 2o96A1 SER 42 HB2 0.05 -0.00 -0.04 -0.04 3.95 3.92 2o96A1 SER 42 HB3 0.08 0.06 0.12 -0.04 3.93 4.15 2o96A1 TRP 43 H 0.27 0.23 0.24 -0.55 7.97 8.16 2o96A1 TRP 43 HA 0.02 0.16 0.91 -0.75 4.62 4.97 2o96A1 TRP 43 HB2 0.03 -0.02 0.06 -0.04 3.23 3.25 2o96A1 TRP 43 HB3 0.02 0.05 0.01 -0.04 3.23 3.27 2o96A1 TRP 43 HD1 0.02 -0.05 -0.03 -0.04 7.22 7.12 2o96A1 TRP 43 HE1 0.02 0.02 -0.17 -0.04 10.20 10.03 2o96A1 TRP 43 HE3 0.03 -0.03 -0.09 -0.04 7.59 7.46 2o96A1 TRP 43 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.42 2o96A1 TRP 43 HZ3 0.03 0.08 -0.04 -0.04 7.13 7.15 2o96A1 TRP 43 HH2 0.04 0.05 -0.14 -0.04 7.19 7.09 2o96A1 GLN 44 H 0.28 0.28 0.11 -0.55 8.47 8.60 2o96A1 GLN 44 HA 0.14 0.26 0.90 -0.75 4.36 4.90 2o96A1 GLN 44 HB2 0.08 -0.01 0.13 -0.04 2.15 2.32 2o96A1 GLN 44 HB3 0.07 -0.09 0.22 -0.04 2.02 2.18 2o96A1 GLN 44 HG2 0.06 -0.01 -0.04 -0.04 2.40 2.37 2o96A1 GLN 44 HG3 0.09 0.13 -0.18 -0.04 2.39 2.39 2o96A1 GLN 44 HE21 -0.01 -0.09 -0.19 -0.04 6.97 6.64 2o96A1 GLN 44 HE22 0.06 0.02 0.13 -0.04 7.69 7.86 2o96A1 LYS 45 H 0.08 0.18 0.12 -0.55 8.42 8.24 2o96A1 LYS 45 HA 0.07 0.17 0.59 -0.75 4.32 4.39 2o96A1 LYS 45 HB2 0.04 -0.03 0.21 -0.04 1.87 2.06 2o96A1 LYS 45 HB3 0.04 0.06 0.18 -0.04 1.79 2.03 2o96A1 LYS 45 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 2o96A1 LYS 45 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 2o96A1 LYS 45 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 2o96A1 LYS 45 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 2o96A1 LYS 45 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2o96A1 LYS 45 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2o96A1 LYS 46 H 0.18 0.71 0.01 -0.55 8.42 8.76 2o96A1 LYS 46 HA 0.25 0.17 0.34 -0.75 4.32 4.32 2o96A1 LYS 46 HB2 0.08 -0.10 0.18 -0.04 1.87 1.98 2o96A1 LYS 46 HB3 0.11 0.24 0.14 -0.04 1.79 2.25 2o96A1 LYS 46 HG2 0.06 -0.18 -0.98 -0.04 1.46 0.32 2o96A1 LYS 46 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.32 2o96A1 LYS 46 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 2o96A1 LYS 46 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.57 2o96A1 LYS 46 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.89 2o96A1 LYS 46 HE3 0.07 -0.07 -0.10 -0.04 2.99 2.85 2o96A1 VAL 47 H 0.10 -0.05 -0.75 -0.55 8.24 6.99 2o96A1 VAL 47 HA 0.01 0.20 0.87 -0.75 4.13 4.46 2o96A1 VAL 47 HB 0.02 -0.10 -0.00 -0.04 2.12 2.00 2o96A1 VAL 47 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.70 2o96A1 VAL 47 HG23 0.03 0.00 -0.11 -0.04 0.95 0.83 2o96A1 LEU 48 H -0.10 0.88 0.33 -0.55 8.37 8.94 2o96A1 LEU 48 HA -0.48 0.14 0.92 -0.75 4.35 4.18 2o96A1 LEU 48 HB2 -0.48 0.00 0.03 -0.04 1.64 1.16 2o96A1 LEU 48 HB3 -0.25 -0.04 0.14 -0.04 1.64 1.45 2o96A1 LEU 48 HG -0.37 -0.10 -0.38 -0.04 1.64 0.75 2o96A1 LEU 48 HD13 -1.27 0.04 -0.09 -0.04 0.93 -0.42 2o96A1 LEU 48 HD23 -0.41 0.01 -0.12 -0.04 0.89 0.34 2o96A1 ASP 49 H -0.21 0.86 0.34 -0.55 8.40 8.84 2o96A1 ASP 49 HA -0.01 0.14 0.95 -0.75 4.63 4.96 2o96A1 ASP 49 HB2 0.01 0.03 -0.07 -0.04 2.71 2.64 2o96A1 ASP 49 HB3 -0.01 -0.16 0.21 -0.04 2.70 2.70 2o96A1 VAL 50 H 0.03 0.66 0.15 -0.55 8.24 8.53 2o96A1 VAL 50 HA -0.07 0.14 0.74 -0.75 4.13 4.19 2o96A1 VAL 50 HB -0.05 0.00 -0.01 -0.04 2.12 2.02 2o96A1 VAL 50 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.72 2o96A1 VAL 50 HG23 -0.14 0.00 -0.30 -0.04 0.95 0.47 2o96A1 SER 51 H -0.05 0.47 0.53 -0.55 8.46 8.86 2o96A1 SER 51 HA -0.32 0.03 0.52 -0.75 4.49 3.96 2o96A1 SER 51 HB2 -0.05 0.05 -0.04 -0.04 3.95 3.87 2o96A1 SER 51 HB3 -0.22 -0.03 0.06 -0.04 3.93 3.70 2o96A1 ASN 52 H -0.01 0.67 0.35 -0.55 8.53 9.00 2o96A1 ASN 52 HA 0.04 0.10 0.76 -0.75 4.76 4.92 2o96A1 ASN 52 HB2 0.10 0.02 -0.32 -0.04 2.88 2.64 2o96A1 ASN 52 HB3 0.20 0.02 -0.11 -0.04 2.79 2.86 2o96A1 ASN 52 HD21 0.25 0.02 0.00 -0.04 7.03 7.26 2o96A1 ASN 52 HD22 0.25 0.01 -0.04 -0.04 7.74 7.92 2o96A1 SER 53 H 0.14 0.30 0.14 -0.55 8.46 8.50 2o96A1 SER 53 HA -0.13 0.17 0.89 -0.75 4.49 4.67 2o96A1 SER 53 HB2 -0.02 0.14 -0.08 -0.04 3.95 3.94 2o96A1 SER 53 HB3 -0.07 -0.05 -0.50 -0.04 3.93 3.26 2o96A1 PHE 54 H -0.58 0.31 0.22 -0.55 8.34 7.74 2o96A1 PHE 54 HA 0.09 0.20 0.78 -0.75 4.62 4.93 2o96A1 PHE 54 HB2 0.08 0.06 0.10 -0.04 3.15 3.36 2o96A1 PHE 54 HB3 -0.09 0.04 -0.06 -0.04 3.06 2.91 2o96A1 PHE 54 HD2 -0.46 0.11 -0.35 -0.04 7.28 6.54 2o96A1 PHE 54 HE2 -0.12 -0.02 -0.13 -0.04 7.38 7.07 2o96A1 PHE 54 HZ -0.11 0.05 -0.03 -0.04 7.32 7.19 2o96A1 ALA 55 H 0.19 0.15 0.12 -0.55 8.40 8.31 2o96A1 ALA 55 HA 0.08 0.08 0.65 -0.75 4.34 4.40 2o96A1 ALA 55 HB3 -0.29 0.02 0.03 -0.04 1.41 1.13 2o96A1 VAL 56 H -0.01 0.53 0.41 -0.55 8.24 8.62 2o96A1 VAL 56 HA -0.20 0.24 0.91 -0.75 4.13 4.32 2o96A1 VAL 56 HB 0.04 0.00 0.08 -0.04 2.12 2.20 2o96A1 VAL 56 HG13 0.36 -0.00 -0.20 -0.04 0.97 1.09 2o96A1 VAL 56 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.71 2o96A1 PRO 57 HA 0.02 0.10 0.51 -0.51 4.44 4.55 2o96A1 PRO 57 HB2 0.03 0.01 0.04 -0.04 2.28 2.31 2o96A1 PRO 57 HB3 -0.08 0.08 0.12 -0.04 2.02 2.09 2o96A1 PRO 57 HG2 -0.11 -0.09 0.17 -0.04 2.03 1.96 2o96A1 PRO 57 HG3 -0.32 0.07 0.11 -0.04 2.03 1.85 2o96A1 PRO 57 HD2 -0.88 0.03 0.25 -0.04 3.68 3.04 2o96A1 PRO 57 HD3 -1.43 0.19 0.16 -0.04 3.65 2.53 2o96A1 PHE 58 H 0.19 0.28 0.30 -0.55 8.34 8.56 2o96A1 PHE 58 HA 0.10 0.20 0.87 -0.75 4.62 5.04 2o96A1 PHE 58 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.05 2o96A1 PHE 58 HB3 0.01 -0.01 0.17 -0.04 3.06 3.18 2o96A1 PHE 58 HD2 -0.01 -0.01 -0.15 -0.04 7.28 7.07 2o96A1 PHE 58 HE2 -0.27 -0.04 -0.20 -0.04 7.38 6.83 2o96A1 PHE 58 HZ -0.23 -0.06 -0.17 -0.04 7.32 6.82 2o96A1 ASP 59 H -0.26 0.54 0.35 -0.55 8.40 8.49 2o96A1 ASP 59 HA -0.17 0.24 0.90 -0.75 4.63 4.85 2o96A1 ASP 59 HB2 -0.05 -0.07 0.01 -0.04 2.71 2.57 2o96A1 ASP 59 HB3 -0.06 0.03 0.04 -0.04 2.70 2.66 2o96A1 GLU 60 H -0.10 0.30 0.18 -0.55 8.60 8.43 2o96A1 GLU 60 HA 0.02 0.11 0.76 -0.75 4.29 4.41 2o96A1 GLU 60 HB2 0.17 0.09 0.09 -0.04 2.09 2.40 2o96A1 GLU 60 HB3 -0.03 0.00 -0.06 -0.04 1.99 1.86 2o96A1 GLU 60 HG2 0.12 -0.04 0.00 -0.04 2.34 2.39 2o96A1 GLU 60 HG3 0.13 0.05 -0.25 -0.04 2.34 2.23 2o96A1 ASP 61 H 0.08 1.04 0.34 -0.55 8.40 9.30 2o96A1 ASP 61 HA 0.03 0.05 0.62 -0.75 4.63 4.58 2o96A1 ASP 61 HB2 0.03 0.10 0.21 -0.04 2.71 3.01 2o96A1 ASP 61 HB3 0.06 0.10 0.06 -0.04 2.70 2.88 2o96A1 ASP 62 H 0.04 0.19 0.19 -0.55 8.40 8.27 2o96A1 ASP 62 HA 0.07 0.13 0.47 -0.75 4.63 4.55 2o96A1 ASP 62 HB2 0.05 0.04 0.15 -0.04 2.71 2.90 2o96A1 ASP 62 HB3 0.05 0.06 0.10 -0.04 2.70 2.87 2o96A1 LYS 63 H 0.04 -0.11 -0.35 -0.55 8.42 7.45 2o96A1 LYS 63 HA 0.03 0.31 1.05 -0.75 4.32 4.95 2o96A1 LYS 63 HB2 0.02 -0.06 0.04 -0.04 1.87 1.84 2o96A1 LYS 63 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 2o96A1 LYS 63 HG2 0.02 0.14 -0.08 -0.04 1.46 1.50 2o96A1 LYS 63 HG3 0.02 -0.06 -0.14 -0.04 1.46 1.24 2o96A1 LYS 63 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2o96A1 LYS 63 HD3 0.01 0.02 0.01 -0.04 1.68 1.69 2o96A1 LYS 63 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2o96A1 LYS 63 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2o96A1 ASP 64 H 0.04 0.01 -0.12 -0.55 8.40 7.79 2o96A1 ASP 64 HA 0.05 0.21 0.54 -0.75 4.63 4.68 2o96A1 ASP 64 HB2 0.03 0.13 0.00 -0.04 2.71 2.83 2o96A1 ASP 64 HB3 0.03 -0.02 0.20 -0.04 2.70 2.87 2o96A1 ASP 65 H 0.09 0.20 -0.09 -0.55 8.40 8.05 2o96A1 ASP 65 HA 0.17 0.26 0.40 -0.75 4.63 4.70 2o96A1 ASP 65 HB2 0.18 -0.01 0.10 -0.04 2.71 2.93 2o96A1 ASP 65 HB3 0.12 0.11 0.06 -0.04 2.70 2.96 2o96A1 SER 66 H 0.13 0.03 -0.62 -0.55 8.46 7.45 2o96A1 SER 66 HA 0.33 0.11 0.74 -0.75 4.49 4.92 2o96A1 SER 66 HB2 0.08 0.03 0.07 -0.04 3.95 4.10 2o96A1 SER 66 HB3 0.11 -0.01 0.04 -0.04 3.93 4.02 2o96A1 VAL 67 H 0.11 0.71 0.09 -0.55 8.24 8.60 2o96A1 VAL 67 HA -0.08 0.15 0.79 -0.75 4.13 4.23 2o96A1 VAL 67 HB 0.04 -0.02 0.34 -0.04 2.12 2.44 2o96A1 VAL 67 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 2o96A1 VAL 67 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 2o96A1 TRP 68 H -0.39 0.43 0.04 -0.55 7.97 7.50 2o96A1 TRP 68 HA -0.14 0.03 0.56 -0.75 4.62 4.32 2o96A1 TRP 68 HB2 -0.28 0.10 0.13 -0.04 3.23 3.14 2o96A1 TRP 68 HB3 -0.03 -0.00 0.01 -0.04 3.23 3.16 2o96A1 TRP 68 HD1 0.04 0.28 -0.17 -0.04 7.22 7.33 2o96A1 TRP 68 HE1 0.03 -0.04 0.00 -0.04 10.20 10.15 2o96A1 TRP 68 HE3 -0.01 0.04 -0.52 -0.04 7.59 7.06 2o96A1 TRP 68 HZ2 -0.03 -0.01 -0.30 -0.04 7.44 7.06 2o96A1 TRP 68 HZ3 -0.10 -0.05 -0.08 -0.04 7.13 6.86 2o96A1 TRP 68 HH2 -0.11 0.04 -0.07 -0.04 7.19 7.00 2o96A1 PHE 69 H 0.02 0.93 0.38 -0.55 8.34 9.12 2o96A1 PHE 69 HA -0.16 0.16 0.86 -0.75 4.62 4.73 2o96A1 PHE 69 HB2 -0.14 0.07 -0.13 -0.04 3.15 2.91 2o96A1 PHE 69 HB3 -0.09 -0.06 0.00 -0.04 3.06 2.88 2o96A1 PHE 69 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.02 2o96A1 PHE 69 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.26 2o96A1 PHE 69 HZ 0.05 -0.11 -0.03 -0.04 7.32 7.20 2o96A1 LEU 70 H -0.52 0.28 0.20 -0.55 8.37 7.79 2o96A1 LEU 70 HA 0.05 0.27 0.98 -0.75 4.35 4.90 2o96A1 LEU 70 HB2 0.42 0.02 -0.09 -0.04 1.64 1.95 2o96A1 LEU 70 HB3 0.21 -0.02 0.06 -0.04 1.64 1.85 2o96A1 LEU 70 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 2o96A1 LEU 70 HD13 -0.14 0.01 -0.11 -0.04 0.93 0.65 2o96A1 LEU 70 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.53 2o96A1 ASP 71 H -0.06 0.57 0.16 -0.55 8.40 8.52 2o96A1 ASP 71 HA -0.22 0.09 0.55 -0.75 4.63 4.29 2o96A1 ASP 71 HB2 0.42 0.08 0.05 -0.04 2.71 3.21 2o96A1 ASP 71 HB3 0.09 0.09 0.26 -0.04 2.70 3.09 2o96A1 HIS 72 H 0.12 0.28 0.28 -0.55 8.41 8.55 2o96A1 HIS 72 HA 0.04 0.08 0.22 -0.75 4.63 4.22 2o96A1 HIS 72 HB2 0.24 0.07 0.06 -0.04 3.26 3.59 2o96A1 HIS 72 HB3 0.06 0.08 0.13 -0.04 3.20 3.42 2o96A1 HIS 72 HD2 0.08 -0.00 0.10 -0.04 6.97 7.10 2o96A1 HIS 72 HE1 0.09 0.04 -0.04 -0.04 7.75 7.79 2o96A1 ASP 73 H -0.23 0.07 -0.09 -0.55 8.40 7.61 2o96A1 ASP 73 HA -0.24 0.13 0.52 -0.75 4.63 4.29 2o96A1 ASP 73 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.69 2o96A1 ASP 73 HB3 -0.05 0.07 0.01 -0.04 2.70 2.68 2o96A1 TYR 74 H 0.17 0.06 -0.21 -0.55 8.29 7.76 2o96A1 TYR 74 HA -0.01 0.05 0.44 -0.75 4.56 4.28 2o96A1 TYR 74 HB2 0.05 -0.06 0.16 -0.04 3.06 3.17 2o96A1 TYR 74 HB3 0.05 0.22 0.22 -0.04 2.98 3.43 2o96A1 TYR 74 HD2 0.07 -0.01 -0.10 -0.04 7.15 7.06 2o96A1 TYR 74 HE2 0.06 0.11 0.05 -0.04 6.85 7.04 2o96A1 LEU 75 H 0.19 0.39 -0.13 -0.55 8.37 8.27 2o96A1 LEU 75 HA 0.34 0.02 0.11 -0.75 4.35 4.07 2o96A1 LEU 75 HB2 0.27 -0.02 0.02 -0.04 1.64 1.86 2o96A1 LEU 75 HB3 0.14 0.01 0.03 -0.04 1.64 1.78 2o96A1 LEU 75 HG -0.22 0.06 0.05 -0.04 1.64 1.49 2o96A1 LEU 75 HD13 -0.62 0.01 -0.24 -0.04 0.93 0.04 2o96A1 LEU 75 HD23 -0.23 -0.01 -0.10 -0.04 0.89 0.52 2o96A1 GLU 76 H 0.02 0.62 -0.14 -0.55 8.60 8.56 2o96A1 GLU 76 HA 0.08 0.01 0.26 -0.75 4.29 3.89 2o96A1 GLU 76 HB2 0.05 0.06 0.21 -0.04 2.09 2.37 2o96A1 GLU 76 HB3 0.11 -0.03 0.05 -0.04 1.99 2.08 2o96A1 GLU 76 HG2 0.30 -0.00 0.04 -0.04 2.34 2.63 2o96A1 GLU 76 HG3 0.14 0.04 0.10 -0.04 2.34 2.58 2o96A1 ASN 77 H -0.05 0.66 -0.11 -0.55 8.53 8.48 2o96A1 ASN 77 HA -0.06 0.01 0.45 -0.75 4.76 4.40 2o96A1 ASN 77 HB2 -0.20 0.08 0.21 -0.04 2.88 2.93 2o96A1 ASN 77 HB3 -0.15 -0.06 0.01 -0.04 2.79 2.55 2o96A1 ASN 77 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 2o96A1 ASN 77 HD22 -0.07 -0.04 -0.06 -0.04 7.74 7.53 2o96A1 MET 78 H -0.31 0.82 0.02 -0.55 8.47 8.44 2o96A1 MET 78 HA -0.33 -0.01 0.21 -0.75 4.52 3.64 2o96A1 MET 78 HB2 -0.86 -0.02 0.09 -0.04 2.15 1.32 2o96A1 MET 78 HB3 -0.98 0.07 0.08 -0.04 2.03 1.15 2o96A1 MET 78 HG2 -1.05 -0.00 -0.04 -0.04 2.63 1.49 2o96A1 MET 78 HG3 -1.30 -0.02 -0.23 -0.04 2.56 0.98 2o96A1 MET 78 HE3 -0.09 -0.00 0.02 -0.04 2.10 1.99 2o96A1 TYR 79 H -0.08 0.65 -0.24 -0.55 8.29 8.07 2o96A1 TYR 79 HA -0.12 -0.03 0.41 -0.75 4.56 4.07 2o96A1 TYR 79 HB2 0.15 -0.06 0.05 -0.04 3.06 3.16 2o96A1 TYR 79 HB3 0.00 0.16 0.12 -0.04 2.98 3.22 2o96A1 TYR 79 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.16 2o96A1 TYR 79 HE2 0.10 0.07 -0.03 -0.04 6.85 6.95 2o96A1 GLY 80 H -0.03 0.52 -0.12 -0.55 8.43 8.26 2o96A1 GLY 80 HA2 -0.21 -0.02 0.43 -0.51 4.01 3.71 2o96A1 GLY 80 HA3 -0.08 0.04 0.38 -0.51 4.01 3.83 2o96A1 MET 81 H -0.07 0.56 -0.12 -0.55 8.47 8.28 2o96A1 MET 81 HA -0.06 -0.01 0.37 -0.75 4.52 4.06 2o96A1 MET 81 HB2 0.02 0.15 0.10 -0.04 2.15 2.38 2o96A1 MET 81 HB3 -0.07 -0.07 0.03 -0.04 2.03 1.88 2o96A1 MET 81 HG2 -0.10 0.30 0.06 -0.04 2.63 2.85 2o96A1 MET 81 HG3 -0.12 -0.08 -0.01 -0.04 2.56 2.30 2o96A1 MET 81 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.96 2o96A1 PHE 82 H 0.25 0.43 -0.19 -0.55 8.34 8.27 2o96A1 PHE 82 HA -0.04 -0.09 0.45 -0.75 4.62 4.18 2o96A1 PHE 82 HB2 0.02 0.14 0.23 -0.04 3.15 3.50 2o96A1 PHE 82 HB3 0.07 0.02 -0.02 -0.04 3.06 3.08 2o96A1 PHE 82 HD2 -0.01 0.16 0.01 -0.04 7.28 7.40 2o96A1 PHE 82 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.25 2o96A1 PHE 82 HZ 0.15 0.01 -0.07 -0.04 7.32 7.38 2o96A1 LYS 83 H -0.16 0.51 -0.06 -0.55 8.42 8.16 2o96A1 LYS 83 HA -0.03 0.20 0.33 -0.75 4.32 4.06 2o96A1 LYS 83 HB2 -0.20 0.10 0.15 -0.04 1.87 1.88 2o96A1 LYS 83 HB3 -0.09 -0.07 0.02 -0.04 1.79 1.60 2o96A1 LYS 83 HG2 -0.11 0.01 0.05 -0.04 1.46 1.37 2o96A1 LYS 83 HG3 -0.71 0.03 0.06 -0.04 1.46 0.80 2o96A1 LYS 83 HD2 -0.45 -0.05 0.00 -0.04 1.69 1.15 2o96A1 LYS 83 HD3 -0.25 -0.01 0.02 -0.04 1.68 1.41 2o96A1 LYS 83 HE2 0.01 -0.05 0.01 -0.04 2.99 2.93 2o96A1 LYS 83 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 2o96A1 LYS 84 H -0.07 0.33 -0.46 -0.55 8.42 7.67 2o96A1 LYS 84 HA -0.05 -0.04 0.28 -0.75 4.32 3.75 2o96A1 LYS 84 HB2 -0.07 0.24 0.18 -0.04 1.87 2.19 2o96A1 LYS 84 HB3 -0.06 -0.09 -0.03 -0.04 1.79 1.57 2o96A1 LYS 84 HG2 -0.04 -0.07 0.05 -0.04 1.46 1.36 2o96A1 LYS 84 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.38 2o96A1 LYS 84 HD2 -0.06 0.03 -0.00 -0.04 1.69 1.62 2o96A1 LYS 84 HD3 -0.05 -0.07 -0.00 -0.04 1.68 1.53 2o96A1 LYS 84 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2o96A1 LYS 84 HE3 -0.05 0.05 -0.06 -0.04 2.99 2.89 2o96A1 VAL 85 H -0.08 0.43 -0.53 -0.55 8.24 7.52 2o96A1 VAL 85 HA -0.06 0.09 0.87 -0.75 4.13 4.27 2o96A1 VAL 85 HB -0.12 -0.09 0.07 -0.04 2.12 1.95 2o96A1 VAL 85 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 2o96A1 VAL 85 HG23 -0.24 -0.04 0.15 -0.04 0.95 0.78 2o96A1 ASN 86 H -0.12 0.04 0.17 -0.55 8.53 8.08 2o96A1 ASN 86 HA -0.01 -0.13 0.41 -0.75 4.76 4.27 2o96A1 ASN 86 HB2 0.05 0.01 0.15 -0.04 2.88 3.04 2o96A1 ASN 86 HB3 0.08 0.03 -0.02 -0.04 2.79 2.84 2o96A1 ASN 86 HD21 -0.11 -0.03 0.02 -0.04 7.03 6.87 2o96A1 ASN 86 HD22 -0.24 0.02 0.09 -0.04 7.74 7.57 2o96A1 ALA 87 H 0.01 -0.03 0.16 -0.55 8.40 7.99 2o96A1 ALA 87 HA 0.02 0.15 0.42 -0.75 4.34 4.18 2o96A1 ALA 87 HB3 0.02 -0.04 0.12 -0.04 1.41 1.47 2o96A1 ARG 88 H 0.05 0.06 0.08 -0.55 8.46 8.10 2o96A1 ARG 88 HA 0.10 0.17 0.32 -0.75 4.34 4.18 2o96A1 ARG 88 HB2 0.06 -0.00 0.14 -0.04 1.90 2.06 2o96A1 ARG 88 HB3 0.07 -0.06 0.20 -0.04 1.80 1.96 2o96A1 ARG 88 HG2 0.11 -0.03 -0.12 -0.04 1.67 1.58 2o96A1 ARG 88 HG3 0.11 0.07 -0.06 -0.04 1.67 1.76 2o96A1 ARG 88 HD2 0.07 -0.04 0.04 -0.04 3.22 3.25 2o96A1 ARG 88 HD3 0.09 -0.01 -0.00 -0.04 3.22 3.26 2o96A1 GLU 89 H 0.15 0.58 0.42 -0.55 8.60 9.21 2o96A1 GLU 89 HA 0.10 0.09 0.50 -0.75 4.29 4.23 2o96A1 GLU 89 HB2 0.21 0.10 0.02 -0.04 2.09 2.39 2o96A1 GLU 89 HB3 0.14 -0.10 -0.07 -0.04 1.99 1.91 2o96A1 GLU 89 HG2 0.05 -0.06 -0.05 -0.04 2.34 2.23 2o96A1 GLU 89 HG3 0.08 0.05 -0.27 -0.04 2.34 2.16 2o96A1 ARG 90 H 0.10 0.43 0.28 -0.55 8.46 8.72 2o96A1 ARG 90 HA 0.20 0.18 0.87 -0.75 4.34 4.84 2o96A1 ARG 90 HB2 0.18 0.05 0.05 -0.04 1.90 2.14 2o96A1 ARG 90 HB3 0.15 0.10 0.09 -0.04 1.80 2.11 2o96A1 ARG 90 HG2 0.21 0.06 -0.04 -0.04 1.67 1.86 2o96A1 ARG 90 HG3 0.17 -0.05 -0.24 -0.04 1.67 1.52 2o96A1 ARG 90 HD2 0.19 -0.03 -0.00 -0.04 3.22 3.33 2o96A1 ARG 90 HD3 0.16 0.05 0.03 -0.04 3.22 3.43 2o96A1 ILE 91 H -0.25 0.17 0.16 -0.55 8.25 7.79 2o96A1 ILE 91 HA -0.16 0.21 0.80 -0.75 4.18 4.27 2o96A1 ILE 91 HB -0.12 0.13 0.17 -0.04 1.89 2.02 2o96A1 ILE 91 HG12 -0.40 -0.01 0.03 -0.04 1.49 1.07 2o96A1 ILE 91 HG13 -1.06 -0.03 0.08 -0.04 1.21 0.16 2o96A1 ILE 91 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.73 2o96A1 ILE 91 HD13 -0.40 0.00 0.00 -0.04 0.88 0.45 2o96A1 VAL 92 H -0.07 0.43 0.30 -0.55 8.24 8.35 2o96A1 VAL 92 HA 0.02 0.23 0.79 -0.75 4.13 4.41 2o96A1 VAL 92 HB -0.57 -0.01 -0.07 -0.04 2.12 1.43 2o96A1 VAL 92 HG13 -0.16 0.04 -0.36 -0.04 0.97 0.45 2o96A1 VAL 92 HG23 -0.17 0.01 -0.40 -0.04 0.95 0.35 2o96A1 GLY 93 H -0.01 0.23 0.24 -0.55 8.43 8.33 2o96A1 GLY 93 HA2 0.21 0.01 0.21 -0.51 4.01 3.93 2o96A1 GLY 93 HA3 0.05 0.30 0.79 -0.51 4.01 4.64 2o96A1 TRP 94 H -0.04 0.58 0.31 -0.55 7.97 8.27 2o96A1 TRP 94 HA -0.13 -0.03 0.81 -0.75 4.62 4.52 2o96A1 TRP 94 HB2 -0.23 0.28 0.35 -0.04 3.23 3.58 2o96A1 TRP 94 HB3 -0.13 0.02 -0.07 -0.04 3.23 3.00 2o96A1 TRP 94 HD1 -0.01 -0.07 -0.26 -0.04 7.22 6.83 2o96A1 TRP 94 HE1 0.08 0.01 -0.17 -0.04 10.20 10.08 2o96A1 TRP 94 HE3 -0.30 0.16 -0.01 -0.04 7.59 7.40 2o96A1 TRP 94 HZ2 0.03 0.14 -0.04 -0.04 7.44 7.53 2o96A1 TRP 94 HZ3 -0.43 0.01 -0.13 -0.04 7.13 6.54 2o96A1 TRP 94 HH2 -0.29 -0.12 -0.06 -0.04 7.19 6.68 2o96A1 TYR 95 H -0.08 0.54 0.30 -0.55 8.29 8.50 2o96A1 TYR 95 HA -0.52 0.13 0.97 -0.75 4.56 4.39 2o96A1 TYR 95 HB2 -0.22 0.17 0.08 -0.04 3.06 3.05 2o96A1 TYR 95 HB3 -0.17 -0.04 -0.44 -0.04 2.98 2.28 2o96A1 TYR 95 HD2 -0.09 0.03 -0.47 -0.04 7.15 6.57 2o96A1 TYR 95 HE2 0.02 0.06 -0.33 -0.04 6.85 6.55 2o96A1 HIS 96 H -0.32 0.52 0.36 -0.55 8.41 8.42 2o96A1 HIS 96 HA -0.10 0.37 0.48 -0.75 4.63 4.62 2o96A1 HIS 96 HB2 -0.23 0.10 0.17 -0.04 3.26 3.26 2o96A1 HIS 96 HB3 -0.20 0.06 0.04 -0.04 3.20 3.06 2o96A1 HIS 96 HD2 -0.93 -0.01 -0.22 -0.04 6.97 5.77 2o96A1 HIS 96 HE1 -0.09 0.35 -0.15 -0.04 7.75 7.81 2o96A1 THR 97 H 0.11 0.24 0.19 -0.55 8.28 8.28 2o96A1 THR 97 HA -0.11 0.39 0.35 -0.75 4.39 4.26 2o96A1 THR 97 HB -0.38 0.01 0.19 -0.04 4.32 4.09 2o96A1 THR 97 HG23 -0.06 0.04 -0.07 -0.04 1.22 1.09 2o96A1 GLY 98 H 0.19 0.00 -0.76 -0.55 8.43 7.32 2o96A1 GLY 98 HA2 0.34 0.12 0.14 -0.51 4.01 4.10 2o96A1 GLY 98 HA3 0.03 -0.00 -0.01 -0.51 4.01 3.52 2o96A1 PRO 99 HA -0.04 0.12 0.15 -0.51 4.44 4.16 2o96A1 PRO 99 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.23 2o96A1 PRO 99 HB3 -0.04 0.00 0.10 -0.04 2.02 2.05 2o96A1 PRO 99 HG2 0.01 -0.02 0.04 -0.04 2.03 2.01 2o96A1 PRO 99 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2o96A1 PRO 99 HD2 0.05 0.04 0.10 -0.04 3.68 3.84 2o96A1 PRO 99 HD3 0.01 0.13 0.41 -0.04 3.65 4.15 2o96A1 LYS 100 H 0.07 0.16 -0.01 -0.55 8.42 8.09 2o96A1 LYS 100 HA 0.03 0.24 0.94 -0.75 4.32 4.77 2o96A1 LYS 100 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 2o96A1 LYS 100 HB3 0.00 -0.02 0.12 -0.04 1.79 1.86 2o96A1 LYS 100 HG2 0.02 0.09 -0.10 -0.04 1.46 1.43 2o96A1 LYS 100 HG3 0.01 -0.05 -0.17 -0.04 1.46 1.20 2o96A1 LYS 100 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2o96A1 LYS 100 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2o96A1 LYS 100 HE2 0.03 -0.02 0.01 -0.04 2.99 2.98 2o96A1 LYS 100 HE3 0.02 0.03 -0.02 -0.04 2.99 2.99 2o96A1 LEU 101 H -0.05 0.13 0.08 -0.55 8.37 7.99 2o96A1 LEU 101 HA -0.05 0.01 0.47 -0.75 4.35 4.02 2o96A1 LEU 101 HB2 -0.08 0.00 0.03 -0.04 1.64 1.55 2o96A1 LEU 101 HB3 -0.08 0.02 -0.08 -0.04 1.64 1.45 2o96A1 LEU 101 HG -0.64 0.05 0.02 -0.04 1.64 1.03 2o96A1 LEU 101 HD13 -0.23 0.01 -0.03 -0.04 0.93 0.64 2o96A1 LEU 101 HD23 -0.97 -0.00 -0.05 -0.04 0.89 -0.17 2o96A1 HIS 102 H 0.08 0.09 0.14 -0.55 8.41 8.17 2o96A1 HIS 102 HA -0.03 0.28 0.85 -0.75 4.63 4.97 2o96A1 HIS 102 HB2 -0.18 -0.07 0.05 -0.04 3.26 3.02 2o96A1 HIS 102 HB3 -0.06 -0.10 0.02 -0.04 3.20 3.01 2o96A1 HIS 102 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.84 2o96A1 HIS 102 HE1 0.01 0.12 -0.13 -0.04 7.75 7.70 2o96A1 LYS 103 H 0.02 0.24 0.09 -0.55 8.42 8.22 2o96A1 LYS 103 HA 0.05 0.11 0.30 -0.75 4.32 4.03 2o96A1 LYS 103 HB2 0.07 -0.03 0.02 -0.04 1.87 1.89 2o96A1 LYS 103 HB3 0.05 0.06 0.05 -0.04 1.79 1.91 2o96A1 LYS 103 HG2 -0.00 -0.04 0.11 -0.04 1.46 1.49 2o96A1 LYS 103 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 2o96A1 LYS 103 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 2o96A1 LYS 103 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2o96A1 LYS 103 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2o96A1 LYS 103 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 2o96A1 ASN 104 H 0.07 0.04 -0.40 -0.55 8.53 7.70 2o96A1 ASN 104 HA 0.07 0.16 0.53 -0.75 4.76 4.77 2o96A1 ASN 104 HB2 -0.21 -0.01 0.08 -0.04 2.88 2.70 2o96A1 ASN 104 HB3 0.12 0.12 -0.07 -0.04 2.79 2.92 2o96A1 ASN 104 HD21 0.08 -0.03 -0.05 -0.04 7.03 6.98 2o96A1 ASN 104 HD22 0.13 0.53 0.07 -0.04 7.74 8.44 2o96A1 ASP 105 H 0.07 0.42 -0.19 -0.55 8.40 8.14 2o96A1 ASP 105 HA 0.17 0.03 0.34 -0.75 4.63 4.42 2o96A1 ASP 105 HB2 0.26 0.12 0.02 -0.04 2.71 3.06 2o96A1 ASP 105 HB3 0.28 0.02 -0.02 -0.04 2.70 2.94 2o96A1 ILE 106 H 0.16 0.25 -0.41 -0.55 8.25 7.70 2o96A1 ILE 106 HA -0.10 0.07 0.37 -0.75 4.18 3.77 2o96A1 ILE 106 HB 0.02 0.07 0.09 -0.04 1.89 2.03 2o96A1 ILE 106 HG12 -0.10 -0.06 -0.04 -0.04 1.49 1.24 2o96A1 ILE 106 HG13 -0.14 0.21 -0.02 -0.04 1.21 1.22 2o96A1 ILE 106 HG23 -0.05 0.02 -0.20 -0.04 0.93 0.66 2o96A1 ILE 106 HD13 -0.87 -0.03 -0.20 -0.04 0.88 -0.26 2o96A1 ALA 107 H 0.07 0.17 -0.13 -0.55 8.40 7.96 2o96A1 ALA 107 HA 0.12 0.09 0.47 -0.75 4.34 4.26 2o96A1 ALA 107 HB3 0.34 0.03 0.11 -0.04 1.41 1.84 2o96A1 ILE 108 H -0.30 0.70 0.01 -0.55 8.25 8.11 2o96A1 ILE 108 HA -0.63 0.02 0.29 -0.75 4.18 3.10 2o96A1 ILE 108 HB -0.69 -0.00 0.03 -0.04 1.89 1.19 2o96A1 ILE 108 HG12 -2.39 -0.00 -0.10 -0.04 1.49 -1.04 2o96A1 ILE 108 HG13 -1.36 0.11 -0.10 -0.04 1.21 -0.19 2o96A1 ILE 108 HG23 -1.49 -0.00 -0.15 -0.04 0.93 -0.76 2o96A1 ILE 108 HD13 -0.66 -0.02 -0.18 -0.04 0.88 -0.02 2o96A1 ASN 109 H 0.03 0.64 -0.39 -0.55 8.53 8.27 2o96A1 ASN 109 HA -0.14 -0.05 0.24 -0.75 4.76 4.05 2o96A1 ASN 109 HB2 0.80 0.13 0.08 -0.04 2.88 3.86 2o96A1 ASN 109 HB3 0.17 0.15 0.05 -0.04 2.79 3.11 2o96A1 ASN 109 HD21 0.26 0.02 -0.06 -0.04 7.03 7.21 2o96A1 ASN 109 HD22 0.03 0.03 -0.09 -0.04 7.74 7.67 2o96A1 GLU 110 H 0.01 0.39 -0.34 -0.55 8.60 8.11 2o96A1 GLU 110 HA 0.01 0.02 0.38 -0.75 4.29 3.96 2o96A1 GLU 110 HB2 0.06 0.16 0.21 -0.04 2.09 2.47 2o96A1 GLU 110 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 2o96A1 GLU 110 HG2 0.00 0.26 0.09 -0.04 2.34 2.66 2o96A1 GLU 110 HG3 0.02 -0.06 0.01 -0.04 2.34 2.26 2o96A1 LEU 111 H 0.02 0.44 -0.15 -0.55 8.37 8.13 2o96A1 LEU 111 HA -0.00 0.03 0.49 -0.75 4.35 4.11 2o96A1 LEU 111 HB2 0.20 -0.01 0.11 -0.04 1.64 1.90 2o96A1 LEU 111 HB3 0.02 0.12 0.15 -0.04 1.64 1.88 2o96A1 LEU 111 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 2o96A1 LEU 111 HD13 0.13 -0.02 0.02 -0.04 0.93 1.03 2o96A1 LEU 111 HD23 0.14 -0.02 -0.25 -0.04 0.89 0.72 2o96A1 MET 112 H -0.18 0.49 -0.16 -0.55 8.47 8.07 2o96A1 MET 112 HA 0.15 -0.04 0.22 -0.75 4.52 4.09 2o96A1 MET 112 HB2 -0.15 0.18 0.06 -0.04 2.15 2.20 2o96A1 MET 112 HB3 0.03 -0.07 -0.08 -0.04 2.03 1.88 2o96A1 MET 112 HG2 -0.80 0.15 -0.06 -0.04 2.63 1.88 2o96A1 MET 112 HG3 -1.20 -0.08 -0.15 -0.04 2.56 1.10 2o96A1 MET 112 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 2o96A1 LYS 113 H 0.01 0.40 -0.49 -0.55 8.42 7.78 2o96A1 LYS 113 HA 0.08 0.21 0.17 -0.75 4.32 4.03 2o96A1 LYS 113 HB2 0.02 0.11 0.15 -0.04 1.87 2.10 2o96A1 LYS 113 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.71 2o96A1 LYS 113 HG2 0.07 0.20 0.14 -0.04 1.46 1.83 2o96A1 LYS 113 HG3 0.11 -0.07 -0.01 -0.04 1.46 1.45 2o96A1 LYS 113 HD2 0.05 -0.09 -0.13 -0.04 1.69 1.48 2o96A1 LYS 113 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2o96A1 LYS 113 HE2 0.04 0.16 0.11 -0.04 2.99 3.27 2o96A1 LYS 113 HE3 0.04 -0.04 0.04 -0.04 2.99 2.99 2o96A1 ARG 114 H -0.07 0.54 -0.52 -0.55 8.46 7.85 2o96A1 ARG 114 HA -0.15 -0.01 0.32 -0.75 4.34 3.74 2o96A1 ARG 114 HB2 -0.56 0.10 0.09 -0.04 1.90 1.50 2o96A1 ARG 114 HB3 -0.53 -0.10 0.04 -0.04 1.80 1.16 2o96A1 ARG 114 HG2 -0.16 -0.07 0.06 -0.04 1.67 1.46 2o96A1 ARG 114 HG3 -0.13 0.17 0.17 -0.04 1.67 1.84 2o96A1 ARG 114 HD2 -0.29 -0.02 0.05 -0.04 3.22 2.92 2o96A1 ARG 114 HD3 -0.23 -0.07 0.03 -0.04 3.22 2.92 2o96A1 TYR 115 H 0.06 0.71 -0.37 -0.55 8.29 8.14 2o96A1 TYR 115 HA 0.02 0.12 0.72 -0.75 4.56 4.68 2o96A1 TYR 115 HB2 -0.01 0.06 0.02 -0.04 3.06 3.09 2o96A1 TYR 115 HB3 -0.03 -0.07 0.08 -0.04 2.98 2.92 2o96A1 TYR 115 HD2 0.02 0.04 -0.02 -0.04 7.15 7.15 2o96A1 TYR 115 HE2 0.07 -0.04 -0.07 -0.04 6.85 6.78 2o96A1 CYS 116 H 0.12 0.31 -0.20 -0.55 8.50 8.19 2o96A1 CYS 116 HA 0.15 0.13 0.54 -0.75 4.58 4.64 2o96A1 CYS 116 HB2 0.17 0.23 -0.30 -0.04 2.97 3.03 2o96A1 CYS 116 HB3 0.19 -0.14 -0.19 -0.04 2.97 2.78 2o96A1 PRO 117 HA 0.05 0.13 0.34 -0.51 4.44 4.45 2o96A1 PRO 117 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 2o96A1 PRO 117 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2o96A1 PRO 117 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 2o96A1 PRO 117 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 2o96A1 PRO 117 HD2 0.03 0.04 0.12 -0.04 3.68 3.83 2o96A1 PRO 117 HD3 0.06 0.21 0.05 -0.04 3.65 3.92 2o96A1 ASN 118 H 0.16 0.11 -0.29 -0.55 8.53 7.95 2o96A1 ASN 118 HA 0.17 0.20 0.88 -0.75 4.76 5.25 2o96A1 ASN 118 HB2 0.48 0.00 0.09 -0.04 2.88 3.41 2o96A1 ASN 118 HB3 0.35 -0.04 0.12 -0.04 2.79 3.17 2o96A1 ASN 118 HD21 -0.16 0.01 -0.02 -0.04 7.03 6.82 2o96A1 ASN 118 HD22 -0.38 0.01 -0.01 -0.04 7.74 7.32 2o96A1 SER 119 H 0.20 0.36 -0.37 -0.55 8.46 8.11 2o96A1 SER 119 HA 0.21 0.16 0.28 -0.75 4.49 4.38 2o96A1 SER 119 HB2 0.23 0.01 -0.15 -0.04 3.95 4.00 2o96A1 SER 119 HB3 0.21 0.09 -0.05 -0.04 3.93 4.14 2o96A1 VAL 120 H 0.09 0.26 0.43 -0.55 8.24 8.48 2o96A1 VAL 120 HA 0.09 0.19 0.91 -0.75 4.13 4.57 2o96A1 VAL 120 HB -0.08 0.01 0.11 -0.04 2.12 2.12 2o96A1 VAL 120 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 2o96A1 VAL 120 HG23 0.04 0.04 -0.11 -0.04 0.95 0.87 2o96A1 LEU 121 H -0.07 0.23 0.05 -0.55 8.37 8.04 2o96A1 LEU 121 HA -1.10 0.10 0.56 -0.75 4.35 3.15 2o96A1 LEU 121 HB2 -0.50 -0.01 -0.03 -0.04 1.64 1.06 2o96A1 LEU 121 HB3 -0.57 -0.04 0.00 -0.04 1.64 0.99 2o96A1 LEU 121 HG -1.89 -0.01 -0.15 -0.04 1.64 -0.45 2o96A1 LEU 121 HD13 -1.13 -0.01 -0.14 -0.04 0.93 -0.40 2o96A1 LEU 121 HD23 -0.87 0.01 -0.35 -0.04 0.89 -0.36 2o96A1 VAL 122 H -0.48 0.57 0.35 -0.55 8.24 8.13 2o96A1 VAL 122 HA -0.21 0.22 0.67 -0.75 4.13 4.06 2o96A1 VAL 122 HB -0.17 -0.02 0.01 -0.04 2.12 1.90 2o96A1 VAL 122 HG13 -0.16 -0.03 -0.37 -0.04 0.97 0.37 2o96A1 VAL 122 HG23 -0.16 0.01 -0.27 -0.04 0.95 0.50 2o96A1 ILE 123 H -0.19 0.63 -0.00 -0.55 8.25 8.14 2o96A1 ILE 123 HA -0.54 0.20 0.95 -0.75 4.18 4.04 2o96A1 ILE 123 HB -0.13 0.06 0.10 -0.04 1.89 1.89 2o96A1 ILE 123 HG12 -1.14 -0.06 -0.19 -0.04 1.49 0.06 2o96A1 ILE 123 HG13 -0.42 0.01 -0.15 -0.04 1.21 0.61 2o96A1 ILE 123 HG23 -0.28 0.01 -0.35 -0.04 0.93 0.27 2o96A1 ILE 123 HD13 -0.26 -0.01 -0.31 -0.04 0.88 0.25 2o96A1 ILE 124 H -0.20 0.30 0.11 -0.55 8.25 7.90 2o96A1 ILE 124 HA -0.15 0.22 0.75 -0.75 4.18 4.26 2o96A1 ILE 124 HB -0.16 -0.07 -0.03 -0.04 1.89 1.59 2o96A1 ILE 124 HG12 -0.17 0.01 -0.20 -0.04 1.49 1.10 2o96A1 ILE 124 HG13 -0.17 -0.07 -0.36 -0.04 1.21 0.57 2o96A1 ILE 124 HG23 -0.15 -0.00 -0.30 -0.04 0.93 0.44 2o96A1 ILE 124 HD13 -0.30 -0.01 -0.22 -0.04 0.88 0.30 2o96A1 ASP 125 H -0.12 0.84 0.29 -0.55 8.40 8.87 2o96A1 ASP 125 HA -0.14 0.03 0.57 -0.75 4.63 4.33 2o96A1 ASP 125 HB2 -0.08 0.05 0.08 -0.04 2.71 2.72 2o96A1 ASP 125 HB3 -0.08 0.07 0.19 -0.04 2.70 2.83 2o96A1 VAL 126 H -0.22 0.11 0.19 -0.55 8.24 7.77 2o96A1 VAL 126 HA -0.15 0.12 0.28 -0.75 4.13 3.63 2o96A1 VAL 126 HB -0.43 0.03 -0.03 -0.04 2.12 1.65 2o96A1 VAL 126 HG13 -0.82 0.02 0.04 -0.04 0.97 0.17 2o96A1 VAL 126 HG23 -0.27 -0.02 -0.01 -0.04 0.95 0.60 2o96A1 LYS 127 H -0.13 -0.04 -0.03 -0.55 8.42 7.67 2o96A1 LYS 127 HA -0.04 0.09 0.41 -0.75 4.32 4.03 2o96A1 LYS 127 HB2 -0.05 -0.03 -0.04 -0.04 1.87 1.71 2o96A1 LYS 127 HB3 -0.03 0.02 -0.19 -0.04 1.79 1.55 2o96A1 LYS 127 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.43 2o96A1 LYS 127 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.31 2o96A1 LYS 127 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 2o96A1 LYS 127 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 2o96A1 LYS 127 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2o96A1 LYS 127 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2o96A1 PRO 128 HA -0.02 0.17 0.42 -0.51 4.44 4.49 2o96A1 PRO 128 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.25 2o96A1 PRO 128 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 2o96A1 PRO 128 HG2 -0.00 -0.04 0.12 -0.04 2.03 2.08 2o96A1 PRO 128 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2o96A1 PRO 128 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 2o96A1 PRO 128 HD3 0.00 0.18 0.23 -0.04 3.65 4.02 2o96A1 LYS 129 H -0.01 0.11 -0.01 -0.55 8.42 7.96 2o96A1 LYS 129 HA -0.01 0.11 0.49 -0.75 4.32 4.15 2o96A1 LYS 129 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 2o96A1 LYS 129 HB3 -0.01 0.02 0.15 -0.04 1.79 1.91 2o96A1 LYS 129 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2o96A1 LYS 129 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 2o96A1 LYS 129 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 2o96A1 LYS 129 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2o96A1 LYS 129 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 2o96A1 LYS 129 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2o96A1 ASP 130 H -0.02 0.67 -0.18 -0.55 8.40 8.32 2o96A1 ASP 130 HA -0.02 0.09 0.42 -0.75 4.63 4.36 2o96A1 ASP 130 HB2 -0.03 -0.14 -0.79 -0.04 2.71 1.71 2o96A1 ASP 130 HB3 -0.04 0.25 -0.21 -0.04 2.70 2.66 2o96A1 LEU 133 HA -0.05 -0.04 0.25 -0.75 4.35 3.75 2o96A1 LEU 133 HB2 -0.06 -0.04 0.15 -0.04 1.64 1.64 2o96A1 LEU 133 HB3 -0.07 0.07 0.07 -0.04 1.64 1.68 2o96A1 LEU 133 HG -0.06 -0.04 0.14 -0.04 1.64 1.63 2o96A1 LEU 133 HD13 -0.06 -0.02 0.14 -0.04 0.93 0.94 2o96A1 LEU 133 HD23 -0.08 -0.06 0.08 -0.04 0.89 0.79 2o96A1 PRO 134 HA -0.07 0.13 0.42 -0.51 4.44 4.41 2o96A1 PRO 134 HB2 -0.08 0.01 -0.00 -0.04 2.28 2.17 2o96A1 PRO 134 HB3 -0.06 0.09 0.03 -0.04 2.02 2.03 2o96A1 PRO 134 HG2 -0.07 -0.05 -0.01 -0.04 2.03 1.85 2o96A1 PRO 134 HG3 -0.06 0.02 0.02 -0.04 2.03 1.97 2o96A1 PRO 134 HD2 -0.07 0.02 0.15 -0.04 3.68 3.74 2o96A1 PRO 134 HD3 -0.06 0.13 0.12 -0.04 3.65 3.80 2o96A1 THR 135 H -0.08 0.11 -0.11 -0.55 8.28 7.65 2o96A1 THR 135 HA -0.12 0.33 1.07 -0.75 4.39 4.92 2o96A1 THR 135 HB -0.12 -0.07 -0.18 -0.04 4.32 3.90 2o96A1 THR 135 HG23 -0.11 -0.02 -0.21 -0.04 1.22 0.84 2o96A1 GLU 136 H -0.12 0.25 -0.02 -0.55 8.60 8.16 2o96A1 GLU 136 HA -0.13 0.19 0.86 -0.75 4.29 4.46 2o96A1 GLU 136 HB2 -0.04 0.12 -0.07 -0.04 2.09 2.06 2o96A1 GLU 136 HB3 0.04 -0.12 0.16 -0.04 1.99 2.03 2o96A1 GLU 136 HG2 -0.06 0.00 0.05 -0.04 2.34 2.30 2o96A1 GLU 136 HG3 -0.04 0.13 -0.03 -0.04 2.34 2.35 2o96A1 ALA 137 H -0.16 0.18 0.04 -0.55 8.40 7.91 2o96A1 ALA 137 HA -0.15 0.17 0.77 -0.75 4.34 4.37 2o96A1 ALA 137 HB3 -0.13 0.04 -0.01 -0.04 1.41 1.27 2o96A1 TYR 138 H -0.06 0.67 0.39 -0.55 8.29 8.74 2o96A1 TYR 138 HA -0.12 0.27 0.76 -0.75 4.56 4.71 2o96A1 TYR 138 HB2 -0.57 -0.12 -0.05 -0.04 3.06 2.28 2o96A1 TYR 138 HB3 -0.17 -0.08 0.01 -0.04 2.98 2.69 2o96A1 TYR 138 HD2 -0.35 0.01 -0.33 -0.04 7.15 6.44 2o96A1 TYR 138 HE2 -0.42 0.01 -0.09 -0.04 6.85 6.31 2o96A1 ILE 139 H 0.31 0.47 0.26 -0.55 8.25 8.75 2o96A1 ILE 139 HA 0.30 0.10 0.64 -0.75 4.18 4.46 2o96A1 ILE 139 HB 0.12 0.07 -0.17 -0.04 1.89 1.86 2o96A1 ILE 139 HG12 0.14 0.08 -0.05 -0.04 1.49 1.61 2o96A1 ILE 139 HG13 0.18 0.29 0.19 -0.04 1.21 1.83 2o96A1 ILE 139 HG23 0.11 -0.00 -0.18 -0.04 0.93 0.81 2o96A1 ILE 139 HD13 0.15 -0.03 -0.01 -0.04 0.88 0.95 2o96A1 SER 140 H 0.19 0.25 0.12 -0.55 8.46 8.47 2o96A1 SER 140 HA -0.21 0.06 0.39 -0.75 4.49 3.98 2o96A1 SER 140 HB2 -0.38 -0.07 -0.02 -0.04 3.95 3.44 2o96A1 SER 140 HB3 -0.03 0.06 0.11 -0.04 3.93 4.03 2o96A1 VAL 141 H -0.02 0.97 0.57 -0.55 8.24 9.21 2o96A1 VAL 141 HA 0.01 0.19 0.97 -0.75 4.13 4.55 2o96A1 VAL 141 HB 0.02 -0.04 0.03 -0.04 2.12 2.09 2o96A1 VAL 141 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 2o96A1 VAL 141 HG23 0.06 0.02 -0.07 -0.04 0.95 0.91 2o96A1 GLU 142 H 0.00 0.22 0.11 -0.55 8.60 8.38 2o96A1 GLU 142 HA -0.02 0.18 0.92 -0.75 4.29 4.62 2o96A1 GLU 142 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 2o96A1 GLU 142 HB3 -0.00 -0.04 0.22 -0.04 1.99 2.13 2o96A1 GLU 142 HG2 -0.00 -0.08 -0.07 -0.04 2.34 2.15 2o96A1 GLU 142 HG3 -0.01 0.35 0.02 -0.04 2.34 2.66 2o96A1 GLU 143 H -0.01 0.19 -0.18 -0.55 8.60 8.05 2o96A1 GLU 143 HA 0.01 0.13 0.27 -0.75 4.29 3.94 2o96A1 GLU 143 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.95 2o96A1 GLU 143 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 2o96A1 GLU 143 HG2 0.01 0.04 -0.10 -0.04 2.34 2.25 2o96A1 GLU 143 HG3 0.01 0.00 -0.16 -0.04 2.34 2.15 2o96A1 PRO 150 HA 0.00 -0.07 0.17 -0.51 4.44 4.03 2o96A1 PRO 150 HB2 0.00 0.06 -0.08 -0.04 2.28 2.22 2o96A1 PRO 150 HB3 0.00 -0.04 0.08 -0.04 2.02 2.02 2o96A1 PRO 150 HG2 0.00 -0.00 0.01 -0.04 2.03 2.00 2o96A1 PRO 150 HG3 0.00 -0.02 0.04 -0.04 2.03 2.01 2o96A1 PRO 150 HD2 0.00 0.00 0.02 -0.04 3.68 3.67 2o96A1 PRO 150 HD3 0.00 -0.02 0.04 -0.04 3.65 3.63 2o96A1 THR 151 H 0.00 0.05 0.21 -0.55 8.28 7.99 2o96A1 THR 151 HA -0.00 0.10 0.67 -0.75 4.39 4.41 2o96A1 THR 151 HB -0.00 0.06 0.11 -0.04 4.32 4.45 2o96A1 THR 151 HG23 -0.00 -0.02 0.11 -0.04 1.22 1.27 2o96A1 SER 152 H -0.00 0.05 0.10 -0.55 8.46 8.07 2o96A1 SER 152 HA -0.00 0.17 0.51 -0.75 4.49 4.42 2o96A1 SER 152 HB2 0.00 0.10 0.04 -0.04 3.95 4.05 2o96A1 SER 152 HB3 -0.00 -0.09 0.04 -0.04 3.93 3.84 2o96A1 LYS 153 H -0.02 0.25 0.16 -0.55 8.42 8.26 2o96A1 LYS 153 HA -0.04 0.15 0.94 -0.75 4.32 4.62 2o96A1 LYS 153 HB2 -0.04 0.03 -0.19 -0.04 1.87 1.63 2o96A1 LYS 153 HB3 -0.08 -0.07 0.01 -0.04 1.79 1.61 2o96A1 LYS 153 HG2 -0.12 -0.04 -0.12 -0.04 1.46 1.14 2o96A1 LYS 153 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.38 2o96A1 LYS 153 HD2 -0.03 0.02 -0.09 -0.04 1.69 1.55 2o96A1 LYS 153 HD3 -0.05 -0.03 -0.08 -0.04 1.68 1.49 2o96A1 LYS 153 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.89 2o96A1 LYS 153 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2o96A1 THR 154 H -0.07 0.89 0.39 -0.55 8.28 8.94 2o96A1 THR 154 HA -0.17 0.09 0.48 -0.75 4.39 4.03 2o96A1 THR 154 HB -0.01 0.12 -0.07 -0.04 4.32 4.32 2o96A1 THR 154 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 2o96A1 PHE 155 H 0.13 0.16 0.14 -0.55 8.34 8.22 2o96A1 PHE 155 HA 0.06 0.21 0.49 -0.75 4.62 4.63 2o96A1 PHE 155 HB2 -0.07 -0.04 0.11 -0.04 3.15 3.11 2o96A1 PHE 155 HB3 0.08 0.08 -0.13 -0.04 3.06 3.05 2o96A1 PHE 155 HD2 -0.02 0.00 -0.28 -0.04 7.28 6.94 2o96A1 PHE 155 HE2 0.07 -0.09 -0.38 -0.04 7.38 6.94 2o96A1 PHE 155 HZ 0.27 0.12 -0.19 -0.04 7.32 7.48 2o96A1 GLU 156 H 0.21 0.65 0.40 -0.55 8.60 9.32 2o96A1 GLU 156 HA 0.13 0.14 0.92 -0.75 4.29 4.73 2o96A1 GLU 156 HB2 0.08 -0.01 0.11 -0.04 2.09 2.24 2o96A1 GLU 156 HB3 0.09 -0.02 0.06 -0.04 1.99 2.07 2o96A1 GLU 156 HG2 0.10 0.03 -0.03 -0.04 2.34 2.39 2o96A1 GLU 156 HG3 0.07 0.11 -0.46 -0.04 2.34 2.01 2o96A1 HIS 157 H 0.14 0.10 0.15 -0.55 8.41 8.25 2o96A1 HIS 157 HA -0.40 0.22 0.75 -0.75 4.63 4.45 2o96A1 HIS 157 HB2 -0.09 -0.07 0.15 -0.04 3.26 3.22 2o96A1 HIS 157 HB3 -0.18 0.05 -0.11 -0.04 3.20 2.91 2o96A1 HIS 157 HD2 0.01 -0.04 0.03 -0.04 6.97 6.93 2o96A1 HIS 157 HE1 -0.13 0.01 -0.02 -0.04 7.75 7.56 2o96A1 VAL 158 H -0.19 0.52 -0.03 -0.55 8.24 7.99 2o96A1 VAL 158 HA -0.02 0.17 0.79 -0.75 4.13 4.32 2o96A1 VAL 158 HB -0.06 -0.05 -0.27 -0.04 2.12 1.70 2o96A1 VAL 158 HG13 -0.02 0.03 -0.47 -0.04 0.97 0.47 2o96A1 VAL 158 HG23 0.02 0.01 -0.38 -0.04 0.95 0.56 2o96A1 THR 159 H -0.03 0.24 0.04 -0.55 8.28 7.98 2o96A1 THR 159 HA -0.07 0.04 0.45 -0.75 4.39 4.06 2o96A1 THR 159 HB -0.04 -0.01 0.26 -0.04 4.32 4.49 2o96A1 THR 159 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.07 2o96A1 SER 160 H -0.08 0.25 0.29 -0.55 8.46 8.37 2o96A1 SER 160 HA -0.08 0.28 0.96 -0.75 4.49 4.90 2o96A1 SER 160 HB2 -0.11 0.02 0.07 -0.04 3.95 3.90 2o96A1 SER 160 HB3 -0.11 -0.04 -0.05 -0.04 3.93 3.69 2o96A1 GLU 161 H -0.09 0.45 0.32 -0.55 8.60 8.74 2o96A1 GLU 161 HA -0.08 0.16 0.73 -0.75 4.29 4.36 2o96A1 GLU 161 HB2 -0.07 0.05 0.15 -0.04 2.09 2.18 2o96A1 GLU 161 HB3 -0.06 0.04 0.00 -0.04 1.99 1.93 2o96A1 GLU 161 HG2 -0.07 -0.05 -0.11 -0.04 2.34 2.08 2o96A1 GLU 161 HG3 -0.08 -0.03 -0.18 -0.04 2.34 2.00 2o96A1 ILE 162 H -0.08 0.17 0.20 -0.55 8.25 7.99 2o96A1 ILE 162 HA -0.13 0.38 0.94 -0.75 4.18 4.62 2o96A1 ILE 162 HB -0.07 -0.01 0.15 -0.04 1.89 1.91 2o96A1 ILE 162 HG12 -0.08 0.05 -0.09 -0.04 1.49 1.33 2o96A1 ILE 162 HG13 -0.09 -0.08 -0.21 -0.04 1.21 0.79 2o96A1 ILE 162 HG23 -0.08 -0.00 -0.05 -0.04 0.93 0.76 2o96A1 ILE 162 HD13 -0.07 0.00 -0.03 -0.04 0.88 0.74 2o96A1 GLY 163 H -0.26 0.21 -0.09 -0.55 8.43 7.74 2o96A1 GLY 163 HA2 -0.11 0.05 0.20 -0.51 4.01 3.65 2o96A1 GLY 163 HA3 -0.13 0.10 0.54 -0.51 4.01 4.00 2o96A1 ALA 164 H -0.09 0.10 0.12 -0.55 8.40 7.99 2o96A1 ALA 164 HA 0.04 0.20 0.89 -0.75 4.34 4.71 2o96A1 ALA 164 HB3 0.27 0.01 0.07 -0.04 1.41 1.72 2o96A1 GLU 165 H 0.08 0.15 0.12 -0.55 8.60 8.40 2o96A1 GLU 165 HA 0.01 0.06 0.61 -0.75 4.29 4.21 2o96A1 GLU 165 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 2o96A1 GLU 165 HB3 0.03 0.00 0.18 -0.04 1.99 2.17 2o96A1 GLU 165 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2o96A1 GLU 165 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 2o96A1 GLU 166 H 0.01 0.16 0.11 -0.55 8.60 8.33 2o96A1 GLU 166 HA 0.01 -0.07 0.38 -0.75 4.29 3.85 2o96A1 GLU 166 HB2 0.01 0.32 -0.07 -0.04 2.09 2.32 2o96A1 GLU 166 HB3 0.01 -0.00 -0.08 -0.04 1.99 1.88 2o96A1 GLU 166 HG2 0.01 -0.06 -0.28 -0.04 2.34 1.96 2o96A1 GLU 166 HG3 0.01 0.03 -0.10 -0.04 2.34 2.24 2o96A1 ALA 167 H 0.00 0.12 0.05 -0.55 8.40 8.03 2o96A1 ALA 167 HA 0.00 0.05 0.19 -0.75 4.34 3.83 2o96A1 ALA 167 HB3 0.00 0.06 -0.15 -0.04 1.41 1.29