============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 4 1.000 -16.250 37.950 32.768 -99.200 -91.000 HIS 5 0.900 -12.839 32.683 41.133 -99.200 -91.000 TRP 17 1.040 -25.390 25.950 44.273 -99.200 -91.000 TRP6 17 1.020 -24.794 23.666 44.178 -99.200 -91.000 PHE 52 1.000 -15.427 30.061 26.228 -99.200 -91.000 PHE 62 1.000 -14.956 23.824 23.251 -99.200 -91.000 HIS 63 0.900 -8.627 24.243 20.079 -99.200 -91.000 PHE 69 1.000 -15.595 19.316 32.106 -99.200 -91.000 TYR 72 0.840 -8.434 22.071 36.039 -99.200 -91.000 TYR 86 0.840 -22.078 20.800 37.224 -99.200 -91.000 TYR 94 0.840 -26.298 27.200 26.586 -99.200 -91.000 PHE 97 1.000 -17.107 28.267 20.586 -99.200 -91.000 PHE 98 1.000 -19.477 26.551 24.638 -99.200 -91.000 PHE 102 1.000 -15.550 21.181 16.546 -99.200 -91.000 TYR 116 0.840 -20.811 32.991 34.211 -99.200 -91.000 PHE 124 1.000 -30.995 30.254 30.825 -99.200 -91.000 TRP 126 1.040 -27.174 24.330 38.164 -99.200 -91.000 TRP6 126 1.020 -24.909 24.372 38.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2okfB1 ARG 4 HA 0.14 -0.05 0.20 -0.75 4.34 3.89 2okfB1 ASP 5 H 0.06 0.22 0.11 -0.55 8.40 8.25 2okfB1 ASP 5 HA 0.03 0.12 0.45 -0.75 4.63 4.48 2okfB1 VAL 6 H 0.10 0.17 -0.14 -0.55 8.24 7.82 2okfB1 VAL 6 HA -0.01 0.11 0.37 -0.75 4.13 3.85 2okfB1 VAL 6 HB 0.02 -0.02 0.06 -0.04 2.12 2.14 2okfB1 VAL 6 HG13 -0.29 0.01 -0.16 -0.04 0.97 0.49 2okfB1 VAL 6 HG23 0.00 0.02 0.03 -0.04 0.95 0.95 2okfB1 PHE 7 H 0.35 0.16 -0.23 -0.55 8.34 8.07 2okfB1 PHE 7 HA 0.08 0.04 0.43 -0.75 4.62 4.42 2okfB1 PHE 7 HB2 0.09 0.10 0.01 -0.04 3.15 3.30 2okfB1 PHE 7 HB3 0.14 0.05 -0.11 -0.04 3.06 3.09 2okfB1 PHE 7 HD2 0.19 0.03 0.01 -0.04 7.28 7.46 2okfB1 PHE 7 HE2 0.06 -0.01 0.02 -0.04 7.38 7.41 2okfB1 PHE 7 HZ 0.05 -0.00 0.00 -0.04 7.32 7.33 2okfB1 HIS 8 H 0.26 0.50 -0.26 -0.55 8.41 8.37 2okfB1 HIS 8 HA 0.01 0.03 0.44 -0.75 4.63 4.35 2okfB1 HIS 8 HB2 0.05 0.10 0.11 -0.04 3.26 3.48 2okfB1 HIS 8 HB3 0.03 0.11 0.17 -0.04 3.20 3.47 2okfB1 HIS 8 HD2 -0.00 -0.02 -0.21 -0.04 6.97 6.69 2okfB1 HIS 8 HE1 -0.01 0.24 -0.08 -0.04 7.75 7.86 2okfB1 GLU 9 H 0.11 0.55 -0.16 -0.55 8.60 8.55 2okfB1 GLU 9 HA 0.03 0.03 0.44 -0.75 4.29 4.04 2okfB1 GLU 9 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 2okfB1 GLU 9 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 2okfB1 GLU 9 HG2 0.08 0.15 0.06 -0.04 2.34 2.60 2okfB1 GLU 9 HG3 0.03 -0.04 -0.00 -0.04 2.34 2.29 2okfB1 VAL 10 H -0.05 0.53 -0.13 -0.55 8.24 8.05 2okfB1 VAL 10 HA -0.05 0.04 0.43 -0.75 4.13 3.80 2okfB1 VAL 10 HB -0.04 0.10 0.16 -0.04 2.12 2.30 2okfB1 VAL 10 HG13 0.08 -0.05 -0.13 -0.04 0.97 0.83 2okfB1 VAL 10 HG23 -0.15 0.05 0.03 -0.04 0.95 0.85 2okfB1 VAL 11 H -0.20 0.56 -0.23 -0.55 8.24 7.82 2okfB1 VAL 11 HA -0.38 -0.03 0.26 -0.75 4.13 3.22 2okfB1 VAL 11 HB -0.33 0.14 0.07 -0.04 2.12 1.96 2okfB1 VAL 11 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.42 2okfB1 VAL 11 HG23 -0.91 0.02 -0.06 -0.04 0.95 -0.04 2okfB1 LYS 12 H -0.18 0.54 -0.16 -0.55 8.42 8.08 2okfB1 LYS 12 HA -0.10 0.00 0.41 -0.75 4.32 3.88 2okfB1 LYS 12 HB2 -0.05 0.08 0.16 -0.04 1.87 2.03 2okfB1 LYS 12 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.69 2okfB1 LYS 12 HG2 -0.10 -0.06 -0.00 -0.04 1.46 1.26 2okfB1 LYS 12 HG3 -0.29 0.12 0.05 -0.04 1.46 1.29 2okfB1 LYS 12 HD2 0.06 -0.00 -0.07 -0.04 1.69 1.64 2okfB1 LYS 12 HD3 0.09 -0.02 -0.10 -0.04 1.68 1.61 2okfB1 LYS 12 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 2okfB1 LYS 12 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.91 2okfB1 THR 13 H -0.05 0.62 -0.20 -0.55 8.28 8.10 2okfB1 THR 13 HA 0.00 -0.02 0.39 -0.75 4.39 4.01 2okfB1 THR 13 HB -0.03 0.09 0.20 -0.04 4.32 4.54 2okfB1 THR 13 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 2okfB1 ALA 14 H -0.06 0.54 -0.20 -0.55 8.40 8.13 2okfB1 ALA 14 HA 0.01 0.18 0.32 -0.75 4.34 4.09 2okfB1 ALA 14 HB3 -0.07 -0.05 -0.27 -0.04 1.41 0.98 2okfB1 LEU 15 H -0.07 0.68 -0.21 -0.55 8.37 8.23 2okfB1 LEU 15 HA 0.06 -0.02 0.38 -0.75 4.35 4.01 2okfB1 LEU 15 HB2 -0.02 0.13 0.11 -0.04 1.64 1.83 2okfB1 LEU 15 HB3 0.10 -0.07 -0.14 -0.04 1.64 1.49 2okfB1 LEU 15 HG -0.21 0.04 -0.07 -0.04 1.64 1.36 2okfB1 LEU 15 HD13 -0.14 -0.02 -0.21 -0.04 0.93 0.52 2okfB1 LEU 15 HD23 -0.48 -0.02 -0.14 -0.04 0.89 0.22 2okfB1 LYS 16 H 0.06 0.62 -0.09 -0.55 8.42 8.46 2okfB1 LYS 16 HA 0.14 0.18 0.45 -0.75 4.32 4.34 2okfB1 LYS 16 HB2 0.05 0.09 0.17 -0.04 1.87 2.14 2okfB1 LYS 16 HB3 0.05 -0.06 0.07 -0.04 1.79 1.81 2okfB1 LYS 16 HG2 0.08 0.10 0.09 -0.04 1.46 1.69 2okfB1 LYS 16 HG3 0.06 0.06 0.06 -0.04 1.46 1.61 2okfB1 LYS 16 HD2 0.04 -0.02 0.02 -0.04 1.69 1.68 2okfB1 LYS 16 HD3 0.04 -0.08 0.02 -0.04 1.68 1.61 2okfB1 LYS 16 HE2 0.02 -0.04 -0.18 -0.04 2.99 2.74 2okfB1 LYS 16 HE3 0.02 0.05 -0.10 -0.04 2.99 2.92 2okfB1 LYS 17 H 0.07 0.55 -0.19 -0.55 8.42 8.30 2okfB1 LYS 17 HA 0.05 -0.00 0.41 -0.75 4.32 4.03 2okfB1 LYS 17 HB2 0.06 0.13 0.19 -0.04 1.87 2.21 2okfB1 LYS 17 HB3 0.05 -0.09 0.07 -0.04 1.79 1.78 2okfB1 LYS 17 HG2 0.03 -0.09 0.08 -0.04 1.46 1.44 2okfB1 LYS 17 HG3 0.03 0.18 0.10 -0.04 1.46 1.73 2okfB1 LYS 17 HD2 0.03 0.12 0.14 -0.04 1.69 1.93 2okfB1 LYS 17 HD3 0.03 -0.11 0.04 -0.04 1.68 1.61 2okfB1 LYS 17 HE2 0.02 -0.11 0.03 -0.04 2.99 2.89 2okfB1 LYS 17 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2okfB1 ASP 18 H 0.20 0.39 -0.36 -0.55 8.40 8.08 2okfB1 ASP 18 HA 0.13 0.10 0.72 -0.75 4.63 4.82 2okfB1 ASP 18 HB2 0.48 0.10 0.14 -0.04 2.71 3.39 2okfB1 ASP 18 HB3 0.44 -0.05 0.15 -0.04 2.70 3.20 2okfB1 GLY 19 H 0.10 0.53 -0.40 -0.55 8.43 8.12 2okfB1 GLY 19 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 2okfB1 GLY 19 HA3 -0.10 0.03 0.55 -0.51 4.01 3.98 2okfB1 TRP 20 H 0.34 0.40 -0.16 -0.55 7.97 8.01 2okfB1 TRP 20 HA 0.01 0.14 0.59 -0.75 4.62 4.62 2okfB1 TRP 20 HB2 0.05 -0.05 -0.21 -0.04 3.23 2.98 2okfB1 TRP 20 HB3 0.04 -0.06 -0.19 -0.04 3.23 2.98 2okfB1 TRP 20 HD1 0.12 0.11 -0.06 -0.04 7.22 7.35 2okfB1 TRP 20 HE1 0.25 -0.02 -0.09 -0.04 10.20 10.30 2okfB1 TRP 20 HE3 0.00 -0.07 -0.40 -0.04 7.59 7.08 2okfB1 TRP 20 HZ2 -0.54 -0.04 -0.10 -0.04 7.44 6.72 2okfB1 TRP 20 HZ3 -0.09 0.18 -0.21 -0.04 7.13 6.97 2okfB1 TRP 20 HH2 -0.35 0.02 -0.14 -0.04 7.19 6.68 2okfB1 GLN 21 H 0.15 0.76 0.35 -0.55 8.47 9.18 2okfB1 GLN 21 HA 0.08 0.11 0.81 -0.75 4.36 4.61 2okfB1 GLN 21 HB2 0.02 0.03 0.08 -0.04 2.15 2.24 2okfB1 GLN 21 HB3 0.06 0.03 0.20 -0.04 2.02 2.27 2okfB1 GLN 21 HG2 0.05 0.03 -0.42 -0.04 2.40 2.02 2okfB1 GLN 21 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 2okfB1 GLN 21 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.87 2okfB1 GLN 21 HE22 0.02 0.07 -0.07 -0.04 7.69 7.67 2okfB1 ILE 22 H 0.08 0.17 0.09 -0.55 8.25 8.04 2okfB1 ILE 22 HA 0.08 0.00 0.73 -0.75 4.18 4.23 2okfB1 ILE 22 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 2okfB1 ILE 22 HG12 0.07 0.03 0.02 -0.04 1.49 1.56 2okfB1 ILE 22 HG13 0.03 0.00 -0.00 -0.04 1.21 1.20 2okfB1 ILE 22 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 2okfB1 ILE 22 HD13 0.04 0.01 -0.15 -0.04 0.88 0.74 2okfB1 THR 23 H 0.06 0.58 0.29 -0.55 8.28 8.66 2okfB1 THR 23 HA 0.04 0.21 0.91 -0.75 4.39 4.79 2okfB1 THR 23 HB 0.03 -0.01 0.00 -0.04 4.32 4.30 2okfB1 THR 23 HG23 0.05 0.02 -0.21 -0.04 1.22 1.04 2okfB1 ASP 24 H 0.03 0.33 0.18 -0.55 8.40 8.39 2okfB1 ASP 24 HA 0.02 0.15 0.59 -0.75 4.63 4.63 2okfB1 ASP 24 HB2 0.02 -0.09 -0.08 -0.04 2.71 2.52 2okfB1 ASP 24 HB3 0.01 0.08 -0.22 -0.04 2.70 2.53 2okfB1 ASP 25 H 0.03 0.29 -0.14 -0.55 8.40 8.04 2okfB1 ASP 25 HA 0.06 0.15 0.53 -0.75 4.63 4.62 2okfB1 ASP 25 HB2 0.08 0.05 -0.18 -0.04 2.71 2.61 2okfB1 ASP 25 HB3 0.08 -0.02 0.01 -0.04 2.70 2.73 2okfB1 PRO 26 HA 0.03 0.31 0.29 -0.51 4.44 4.56 2okfB1 PRO 26 HB2 -0.02 0.08 -0.21 -0.04 2.28 2.09 2okfB1 PRO 26 HB3 -0.01 0.01 0.05 -0.04 2.02 2.03 2okfB1 PRO 26 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 2okfB1 PRO 26 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2okfB1 PRO 26 HD2 -0.00 0.07 0.25 -0.04 3.68 3.95 2okfB1 PRO 26 HD3 -0.02 0.10 0.27 -0.04 3.65 3.97 2okfB1 LEU 27 H -0.01 0.62 0.02 -0.55 8.37 8.45 2okfB1 LEU 27 HA -0.01 0.07 0.59 -0.75 4.35 4.25 2okfB1 LEU 27 HB2 -0.01 -0.01 -0.12 -0.04 1.64 1.45 2okfB1 LEU 27 HB3 -0.06 -0.06 -0.08 -0.04 1.64 1.40 2okfB1 LEU 27 HG -0.05 0.02 -0.44 -0.04 1.64 1.13 2okfB1 LEU 27 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2okfB1 LEU 27 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.66 2okfB1 THR 28 H -0.02 0.19 0.05 -0.55 8.28 7.94 2okfB1 THR 28 HA -0.05 0.15 0.74 -0.75 4.39 4.48 2okfB1 THR 28 HB -0.01 0.01 -0.07 -0.04 4.32 4.20 2okfB1 THR 28 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 2okfB1 ILE 29 H -0.03 0.23 0.10 -0.55 8.25 8.00 2okfB1 ILE 29 HA -0.02 0.21 0.88 -0.75 4.18 4.49 2okfB1 ILE 29 HB -0.01 -0.10 0.06 -0.04 1.89 1.80 2okfB1 ILE 29 HG12 -0.05 0.09 -0.31 -0.04 1.49 1.18 2okfB1 ILE 29 HG13 -0.10 -0.04 -0.53 -0.04 1.21 0.51 2okfB1 ILE 29 HG23 0.00 0.01 -0.23 -0.04 0.93 0.68 2okfB1 ILE 29 HD13 -0.12 -0.00 -0.10 -0.04 0.88 0.61 2okfB1 SER 30 H -0.00 0.28 0.10 -0.55 8.46 8.29 2okfB1 SER 30 HA 0.01 0.26 1.06 -0.75 4.49 5.06 2okfB1 VAL 31 H 0.01 0.69 0.26 -0.55 8.24 8.65 2okfB1 VAL 31 HA 0.01 0.06 0.47 -0.75 4.13 3.91 2okfB1 VAL 31 HB 0.01 0.13 -0.19 -0.04 2.12 2.03 2okfB1 VAL 31 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 2okfB1 VAL 31 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 2okfB1 GLY 32 H 0.00 0.19 0.14 -0.55 8.43 8.22 2okfB1 GLY 32 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 2okfB1 GLY 32 HA3 0.00 0.10 0.28 -0.51 4.01 3.89 2okfB1 GLY 33 H 0.00 0.04 -0.27 -0.55 8.43 7.66 2okfB1 GLY 33 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 2okfB1 GLY 33 HA3 0.00 0.13 0.51 -0.51 4.01 4.14 2okfB1 VAL 34 H 0.01 0.43 -0.30 -0.55 8.24 7.83 2okfB1 VAL 34 HA 0.01 0.15 0.90 -0.75 4.13 4.44 2okfB1 VAL 34 HB 0.02 0.08 -0.01 -0.04 2.12 2.17 2okfB1 VAL 34 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 2okfB1 VAL 34 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 2okfB1 ASN 35 H 0.02 0.23 0.12 -0.55 8.53 8.34 2okfB1 ASN 35 HA 0.02 0.14 1.01 -0.75 4.76 5.17 2okfB1 ASN 35 HB2 0.01 -0.03 0.18 -0.04 2.88 3.00 2okfB1 ASN 35 HB3 0.01 0.10 0.01 -0.04 2.79 2.87 2okfB1 ASN 35 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2okfB1 ASN 35 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 2okfB1 LEU 36 H 0.03 0.61 0.18 -0.55 8.37 8.64 2okfB1 LEU 36 HA 0.09 0.16 0.49 -0.75 4.35 4.33 2okfB1 LEU 36 HB2 0.09 0.06 0.11 -0.04 1.64 1.85 2okfB1 LEU 36 HB3 0.32 -0.00 0.06 -0.04 1.64 1.98 2okfB1 LEU 36 HG 0.09 -0.01 -0.15 -0.04 1.64 1.54 2okfB1 LEU 36 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.72 2okfB1 LEU 36 HD23 0.19 0.00 -0.13 -0.04 0.89 0.92 2okfB1 LYS 44 HA -0.01 -0.05 0.28 -0.75 4.32 3.78 2okfB1 LEU 45 H -0.07 0.11 0.06 -0.55 8.37 7.92 2okfB1 LEU 45 HA 0.01 0.17 0.63 -0.75 4.35 4.41 2okfB1 LEU 45 HB2 -0.13 0.04 0.09 -0.04 1.64 1.60 2okfB1 LEU 45 HB3 -0.08 0.02 -0.08 -0.04 1.64 1.45 2okfB1 LEU 45 HG -0.48 -0.03 0.03 -0.04 1.64 1.13 2okfB1 LEU 45 HD13 -0.46 0.02 -0.08 -0.04 0.93 0.37 2okfB1 LEU 45 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.63 2okfB1 ILE 46 H -0.00 0.54 0.40 -0.55 8.25 8.64 2okfB1 ILE 46 HA 0.03 0.21 0.97 -0.75 4.18 4.64 2okfB1 ILE 46 HB -0.08 -0.06 0.15 -0.04 1.89 1.86 2okfB1 ILE 46 HG12 -0.19 0.01 -0.00 -0.04 1.49 1.26 2okfB1 ILE 46 HG13 -0.14 0.10 0.04 -0.04 1.21 1.16 2okfB1 ILE 46 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2okfB1 ILE 46 HD13 -0.46 -0.02 -0.04 -0.04 0.88 0.33 2okfB1 ALA 47 H 0.02 0.70 0.35 -0.55 8.40 8.92 2okfB1 ALA 47 HA 0.02 0.31 1.04 -0.75 4.34 4.96 2okfB1 ALA 47 HB3 0.02 -0.04 0.10 -0.04 1.41 1.45 2okfB1 ALA 48 H 0.07 0.70 0.35 -0.55 8.40 8.97 2okfB1 ALA 48 HA 0.13 0.10 0.99 -0.75 4.34 4.80 2okfB1 ALA 48 HB3 0.14 -0.02 -0.20 -0.04 1.41 1.29 2okfB1 GLU 49 H 0.26 0.57 0.38 -0.55 8.60 9.26 2okfB1 GLU 49 HA 0.38 0.37 0.79 -0.75 4.29 5.07 2okfB1 GLU 49 HB2 0.07 0.10 -0.11 -0.04 2.09 2.10 2okfB1 GLU 49 HB3 0.11 0.01 -0.18 -0.04 1.99 1.89 2okfB1 GLU 49 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.27 2okfB1 GLU 49 HG3 0.03 -0.07 -0.20 -0.04 2.34 2.05 2okfB1 ARG 50 H -0.09 0.79 0.19 -0.55 8.46 8.80 2okfB1 ARG 50 HA -0.29 0.04 0.67 -0.75 4.34 4.00 2okfB1 ARG 50 HB2 -1.55 -0.03 -0.24 -0.04 1.90 0.04 2okfB1 ARG 50 HB3 -1.52 0.03 0.02 -0.04 1.80 0.29 2okfB1 ARG 50 HG2 -0.54 -0.07 -0.14 -0.04 1.67 0.88 2okfB1 ARG 50 HG3 -0.51 0.20 0.06 -0.04 1.67 1.37 2okfB1 ARG 50 HD2 -0.56 0.10 -0.05 -0.04 3.22 2.66 2okfB1 ARG 50 HD3 -1.77 -0.06 -0.36 -0.04 3.22 0.98 2okfB1 GLN 51 H -0.18 0.13 0.13 -0.55 8.47 8.01 2okfB1 GLN 51 HA -0.10 0.00 0.35 -0.75 4.36 3.85 2okfB1 GLN 51 HB2 -0.19 0.00 -0.07 -0.04 2.15 1.85 2okfB1 GLN 51 HB3 -0.17 0.16 0.19 -0.04 2.02 2.16 2okfB1 GLN 51 HG2 -0.08 0.02 0.13 -0.04 2.40 2.43 2okfB1 GLN 51 HG3 -0.09 -0.04 0.09 -0.04 2.39 2.31 2okfB1 GLN 51 HE21 -0.07 -0.02 0.02 -0.04 6.97 6.86 2okfB1 GLN 51 HE22 -0.06 -0.02 0.03 -0.04 7.69 7.59 2okfB1 GLY 52 H -0.07 -0.05 -0.27 -0.55 8.43 7.50 2okfB1 GLY 52 HA2 -0.02 -0.15 0.23 -0.51 4.01 3.56 2okfB1 GLY 52 HA3 -0.03 -0.03 0.37 -0.51 4.01 3.81 2okfB1 GLN 53 H -0.08 0.00 -0.55 -0.55 8.47 7.29 2okfB1 GLN 53 HA 0.02 0.12 0.71 -0.75 4.36 4.45 2okfB1 GLN 53 HB2 -0.02 0.00 0.12 -0.04 2.15 2.21 2okfB1 GLN 53 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 2okfB1 GLN 53 HG2 -0.10 0.14 0.07 -0.04 2.40 2.47 2okfB1 GLN 53 HG3 -0.05 -0.05 0.03 -0.04 2.39 2.28 2okfB1 GLN 53 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 2okfB1 GLN 53 HE22 0.01 0.01 0.06 -0.04 7.69 7.72 2okfB1 LYS 54 H 0.07 0.23 0.26 -0.55 8.42 8.43 2okfB1 LYS 54 HA 0.16 0.16 0.94 -0.75 4.32 4.82 2okfB1 LYS 54 HB2 0.05 0.14 0.04 -0.04 1.87 2.06 2okfB1 LYS 54 HB3 0.06 -0.06 -0.02 -0.04 1.79 1.73 2okfB1 LYS 54 HG2 0.06 -0.05 -0.13 -0.04 1.46 1.30 2okfB1 LYS 54 HG3 0.04 0.19 -0.17 -0.04 1.46 1.49 2okfB1 LYS 54 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.55 2okfB1 LYS 54 HD3 0.03 -0.05 -0.09 -0.04 1.68 1.52 2okfB1 LYS 54 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 2okfB1 LYS 54 HE3 0.02 0.08 -0.05 -0.04 2.99 3.00 2okfB1 ILE 55 H 0.13 0.67 0.43 -0.55 8.25 8.93 2okfB1 ILE 55 HA 0.11 0.18 0.92 -0.75 4.18 4.64 2okfB1 ILE 55 HB 0.13 0.10 0.08 -0.04 1.89 2.16 2okfB1 ILE 55 HG12 -0.05 0.05 -0.15 -0.04 1.49 1.31 2okfB1 ILE 55 HG13 -0.06 -0.09 -0.34 -0.04 1.21 0.68 2okfB1 ILE 55 HG23 -0.07 -0.00 -0.28 -0.04 0.93 0.54 2okfB1 ILE 55 HD13 -0.76 -0.02 -0.21 -0.04 0.88 -0.15 2okfB1 ALA 56 H 0.12 0.73 0.22 -0.55 8.40 8.92 2okfB1 ALA 56 HA 0.03 0.28 0.86 -0.75 4.34 4.75 2okfB1 ALA 56 HB3 -0.00 -0.02 -0.07 -0.04 1.41 1.27 2okfB1 VAL 57 H 0.02 0.59 0.31 -0.55 8.24 8.60 2okfB1 VAL 57 HA 0.15 0.33 1.14 -0.75 4.13 5.00 2okfB1 VAL 57 HB -0.05 -0.08 0.10 -0.04 2.12 2.06 2okfB1 VAL 57 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.65 2okfB1 VAL 57 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.65 2okfB1 GLU 58 H 0.17 0.81 0.32 -0.55 8.60 9.36 2okfB1 GLU 58 HA 0.12 0.06 0.76 -0.75 4.29 4.48 2okfB1 GLU 58 HB2 0.26 -0.00 0.04 -0.04 2.09 2.34 2okfB1 GLU 58 HB3 0.29 0.07 0.23 -0.04 1.99 2.54 2okfB1 GLU 58 HG2 0.21 -0.04 -0.24 -0.04 2.34 2.23 2okfB1 GLU 58 HG3 0.26 0.01 -0.03 -0.04 2.34 2.54 2okfB1 VAL 59 H 0.09 0.25 0.14 -0.55 8.24 8.17 2okfB1 VAL 59 HA 0.09 0.12 0.83 -0.75 4.13 4.42 2okfB1 VAL 59 HB 0.11 0.03 0.07 -0.04 2.12 2.29 2okfB1 VAL 59 HG13 0.07 -0.03 -0.37 -0.04 0.97 0.60 2okfB1 VAL 59 HG23 -0.12 0.03 -0.06 -0.04 0.95 0.76 2okfB1 LYS 60 H 0.21 0.57 0.32 -0.55 8.42 8.96 2okfB1 LYS 60 HA -0.01 0.07 0.83 -0.75 4.32 4.46 2okfB1 LYS 60 HB2 0.33 0.17 0.09 -0.04 1.87 2.42 2okfB1 LYS 60 HB3 -0.27 -0.20 0.08 -0.04 1.79 1.35 2okfB1 LYS 60 HG2 0.13 0.04 -0.52 -0.04 1.46 1.07 2okfB1 LYS 60 HG3 0.13 0.00 -0.08 -0.04 1.46 1.47 2okfB1 LYS 60 HD2 -0.20 -0.10 0.03 -0.04 1.69 1.38 2okfB1 LYS 60 HD3 -0.04 0.08 0.12 -0.04 1.68 1.79 2okfB1 LYS 60 HE2 0.09 0.07 -0.13 -0.04 2.99 2.98 2okfB1 LYS 60 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.93 2okfB1 SER 61 H -0.19 0.06 0.20 -0.55 8.46 7.99 2okfB1 SER 61 HA -0.20 0.22 0.91 -0.75 4.49 4.66 2okfB1 SER 61 HB2 -1.55 -0.00 0.04 -0.04 3.95 2.39 2okfB1 SER 61 HB3 -1.15 0.04 0.00 -0.04 3.93 2.78 2okfB1 PHE 62 H -0.31 0.02 0.13 -0.55 8.34 7.63 2okfB1 PHE 62 HA -0.10 0.05 0.34 -0.75 4.62 4.15 2okfB1 PHE 62 HB2 -0.05 0.07 -0.26 -0.04 3.15 2.86 2okfB1 PHE 62 HB3 -0.13 -0.01 0.17 -0.04 3.06 3.05 2okfB1 PHE 62 HD2 -0.11 -0.02 -0.11 -0.04 7.28 7.00 2okfB1 PHE 62 HE2 0.04 0.09 -0.09 -0.04 7.38 7.38 2okfB1 PHE 62 HZ 0.44 0.06 -0.12 -0.04 7.32 7.67 2okfB1 LEU 63 H -0.14 0.02 -0.03 -0.55 8.37 7.67 2okfB1 LEU 63 HA -0.04 0.15 0.54 -0.75 4.35 4.24 2okfB1 LEU 63 HB2 -0.08 -0.01 0.10 -0.04 1.64 1.62 2okfB1 LEU 63 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 2okfB1 LEU 63 HG -0.24 -0.10 -0.05 -0.04 1.64 1.21 2okfB1 LEU 63 HD13 -0.01 0.03 0.02 -0.04 0.93 0.92 2okfB1 LEU 63 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 2okfB1 LYS 64 H -0.00 0.16 0.19 -0.55 8.42 8.21 2okfB1 LYS 64 HA -0.02 0.12 0.33 -0.75 4.32 4.00 2okfB1 LYS 64 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2okfB1 LYS 64 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 2okfB1 GLN 65 H -0.02 -0.06 -0.69 -0.55 8.47 7.15 2okfB1 GLN 65 HA -0.01 0.07 0.35 -0.75 4.36 4.02 2okfB1 GLN 65 HB2 -0.02 -0.04 0.01 -0.04 2.15 2.05 2okfB1 GLN 65 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 2okfB1 GLN 65 HG2 -0.00 0.03 0.00 -0.04 2.40 2.39 2okfB1 GLN 65 HG3 -0.00 0.05 0.01 -0.04 2.39 2.41 2okfB1 GLN 65 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 2okfB1 GLN 65 HE22 0.02 0.05 0.00 -0.04 7.69 7.72 2okfB1 SER 66 H -0.04 0.36 -0.16 -0.55 8.46 8.07 2okfB1 SER 66 HA -0.02 0.19 0.83 -0.75 4.49 4.73 2okfB1 SER 66 HB2 -0.05 -0.01 -0.03 -0.04 3.95 3.82 2okfB1 SER 66 HB3 -0.03 -0.08 0.09 -0.04 3.93 3.87 2okfB1 SER 67 H -0.02 0.12 0.13 -0.55 8.46 8.14 2okfB1 SER 67 HA -0.04 0.16 0.45 -0.75 4.49 4.31 2okfB1 SER 67 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.97 2okfB1 SER 67 HB3 -0.01 0.16 0.15 -0.04 3.93 4.19 2okfB1 ALA 68 H -0.11 0.21 0.20 -0.55 8.40 8.15 2okfB1 ALA 68 HA -0.11 0.13 0.46 -0.75 4.34 4.06 2okfB1 ALA 68 HB3 -0.71 0.04 0.11 -0.04 1.41 0.80 2okfB1 ILE 69 H -0.09 0.10 -0.11 -0.55 8.25 7.61 2okfB1 ILE 69 HA 0.11 0.12 0.38 -0.75 4.18 4.03 2okfB1 ILE 69 HB 0.15 0.03 0.08 -0.04 1.89 2.10 2okfB1 ILE 69 HG12 0.03 0.05 -0.02 -0.04 1.49 1.50 2okfB1 ILE 69 HG13 -0.37 0.01 -0.14 -0.04 1.21 0.66 2okfB1 ILE 69 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 2okfB1 ILE 69 HD13 0.31 0.01 0.01 -0.04 0.88 1.16 2okfB1 SER 70 H -0.04 0.06 -0.28 -0.55 8.46 7.65 2okfB1 SER 70 HA 0.08 0.09 0.43 -0.75 4.49 4.34 2okfB1 SER 70 HB2 0.05 0.05 0.05 -0.04 3.95 4.06 2okfB1 SER 70 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 2okfB1 GLU 71 H -0.06 0.48 -0.24 -0.55 8.60 8.23 2okfB1 GLU 71 HA -0.11 0.03 0.43 -0.75 4.29 3.89 2okfB1 GLU 71 HB2 -0.14 0.13 0.14 -0.04 2.09 2.18 2okfB1 GLU 71 HB3 -0.60 -0.09 0.04 -0.04 1.99 1.29 2okfB1 GLU 71 HG2 -0.19 -0.05 0.03 -0.04 2.34 2.08 2okfB1 GLU 71 HG3 -0.10 0.04 -0.03 -0.04 2.34 2.21 2okfB1 PHE 72 H 0.15 0.53 -0.19 -0.55 8.34 8.27 2okfB1 PHE 72 HA 0.29 0.02 0.46 -0.75 4.62 4.64 2okfB1 PHE 72 HB2 0.16 0.00 0.05 -0.04 3.15 3.31 2okfB1 PHE 72 HB3 0.08 0.04 0.13 -0.04 3.06 3.27 2okfB1 PHE 72 HD2 0.41 -0.03 -0.04 -0.04 7.28 7.58 2okfB1 PHE 72 HE2 0.17 0.03 -0.07 -0.04 7.38 7.47 2okfB1 PHE 72 HZ 0.11 0.05 -0.08 -0.04 7.32 7.36 2okfB1 HIS 73 H -0.08 0.54 -0.09 -0.55 8.41 8.23 2okfB1 HIS 73 HA -0.14 0.03 0.38 -0.75 4.63 4.14 2okfB1 HIS 73 HB2 0.01 0.10 0.15 -0.04 3.26 3.48 2okfB1 HIS 73 HB3 -0.02 -0.02 -0.03 -0.04 3.20 3.09 2okfB1 HIS 73 HD2 0.03 -0.06 -0.00 -0.04 6.97 6.90 2okfB1 HIS 73 HE1 0.12 -0.01 -0.03 -0.04 7.75 7.78 2okfB1 THR 74 H 0.08 0.41 -0.17 -0.55 8.28 8.04 2okfB1 THR 74 HA 0.01 0.03 0.50 -0.75 4.39 4.17 2okfB1 THR 74 HB -0.01 0.07 0.15 -0.04 4.32 4.49 2okfB1 THR 74 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2okfB1 ALA 75 H 0.03 0.59 -0.05 -0.55 8.40 8.42 2okfB1 ALA 75 HA 0.06 0.01 0.39 -0.75 4.34 4.05 2okfB1 ALA 75 HB3 0.20 -0.00 0.06 -0.04 1.41 1.63 2okfB1 LEU 76 H -0.09 0.66 -0.19 -0.55 8.37 8.21 2okfB1 LEU 76 HA 0.02 0.05 0.47 -0.75 4.35 4.13 2okfB1 LEU 76 HB2 -0.73 0.00 0.07 -0.04 1.64 0.94 2okfB1 LEU 76 HB3 -0.26 0.08 0.13 -0.04 1.64 1.55 2okfB1 LEU 76 HG -0.07 -0.02 -0.23 -0.04 1.64 1.29 2okfB1 LEU 76 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2okfB1 LEU 76 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 2okfB1 GLY 77 H -0.04 0.56 -0.04 -0.55 8.43 8.37 2okfB1 GLY 77 HA2 -0.03 0.02 0.49 -0.51 4.01 3.98 2okfB1 GLY 77 HA3 -0.05 0.05 0.33 -0.51 4.01 3.83 2okfB1 GLN 78 H -0.07 0.68 -0.07 -0.55 8.47 8.46 2okfB1 GLN 78 HA -0.49 -0.02 0.51 -0.75 4.36 3.61 2okfB1 GLN 78 HB2 -0.04 0.12 0.14 -0.04 2.15 2.33 2okfB1 GLN 78 HB3 -0.35 -0.05 -0.00 -0.04 2.02 1.58 2okfB1 GLN 78 HG2 -0.19 -0.06 0.05 -0.04 2.40 2.16 2okfB1 GLN 78 HG3 -0.09 0.07 0.09 -0.04 2.39 2.42 2okfB1 GLN 78 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.92 2okfB1 GLN 78 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2okfB1 PHE 79 H 0.12 0.53 -0.24 -0.55 8.34 8.20 2okfB1 PHE 79 HA 0.06 -0.03 0.36 -0.75 4.62 4.26 2okfB1 PHE 79 HB2 0.07 0.05 0.13 -0.04 3.15 3.36 2okfB1 PHE 79 HB3 0.01 0.10 0.18 -0.04 3.06 3.32 2okfB1 PHE 79 HD2 0.05 -0.01 -0.20 -0.04 7.28 7.08 2okfB1 PHE 79 HE2 0.00 0.07 -0.18 -0.04 7.38 7.23 2okfB1 PHE 79 HZ -0.06 0.10 0.13 -0.04 7.32 7.45 2okfB1 ILE 80 H 0.11 0.58 -0.08 -0.55 8.25 8.31 2okfB1 ILE 80 HA 0.04 0.06 0.47 -0.75 4.18 4.00 2okfB1 ILE 80 HB 0.01 0.04 0.18 -0.04 1.89 2.08 2okfB1 ILE 80 HG12 0.14 0.00 0.04 -0.04 1.49 1.64 2okfB1 ILE 80 HG13 0.18 0.00 0.09 -0.04 1.21 1.45 2okfB1 ILE 80 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 2okfB1 ILE 80 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.82 2okfB1 ASN 81 H -0.13 0.61 -0.12 -0.55 8.53 8.35 2okfB1 ASN 81 HA -0.05 0.01 0.44 -0.75 4.76 4.40 2okfB1 ASN 81 HB2 -0.27 0.10 0.19 -0.04 2.88 2.86 2okfB1 ASN 81 HB3 -0.10 -0.07 -0.02 -0.04 2.79 2.56 2okfB1 ASN 81 HD21 -0.06 -0.05 -0.02 -0.04 7.03 6.85 2okfB1 ASN 81 HD22 -0.12 -0.02 -0.06 -0.04 7.74 7.50 2okfB1 TYR 82 H -0.28 0.82 -0.01 -0.55 8.29 8.27 2okfB1 TYR 82 HA -0.06 -0.04 0.43 -0.75 4.56 4.13 2okfB1 TYR 82 HB2 -0.16 0.11 0.09 -0.04 3.06 3.07 2okfB1 TYR 82 HB3 -0.09 -0.06 -0.01 -0.04 2.98 2.78 2okfB1 TYR 82 HD2 -0.01 -0.02 -0.09 -0.04 7.15 6.98 2okfB1 TYR 82 HE2 0.02 -0.06 0.00 -0.04 6.85 6.77 2okfB1 ARG 83 H -0.20 0.70 -0.15 -0.55 8.46 8.26 2okfB1 ARG 83 HA -0.16 -0.01 0.43 -0.75 4.34 3.85 2okfB1 ARG 83 HB2 -0.61 0.03 0.15 -0.04 1.90 1.42 2okfB1 ARG 83 HB3 -0.19 0.08 0.19 -0.04 1.80 1.85 2okfB1 ARG 83 HG2 -0.07 -0.03 -0.19 -0.04 1.67 1.34 2okfB1 ARG 83 HG3 -0.13 -0.06 0.09 -0.04 1.67 1.53 2okfB1 ARG 83 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 2okfB1 ARG 83 HD3 0.00 0.04 0.05 -0.04 3.22 3.28 2okfB1 GLY 84 H -0.05 0.57 -0.15 -0.55 8.43 8.25 2okfB1 GLY 84 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 2okfB1 GLY 84 HA3 -0.02 0.05 0.30 -0.51 4.01 3.84 2okfB1 ALA 85 H 0.01 0.59 -0.16 -0.55 8.40 8.29 2okfB1 ALA 85 HA 0.01 0.01 0.42 -0.75 4.34 4.02 2okfB1 ALA 85 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 2okfB1 LEU 86 H -0.01 0.72 -0.10 -0.55 8.37 8.44 2okfB1 LEU 86 HA -0.01 -0.11 0.37 -0.75 4.35 3.84 2okfB1 LEU 86 HB2 -0.04 0.14 0.15 -0.04 1.64 1.84 2okfB1 LEU 86 HB3 -0.02 0.12 0.01 -0.04 1.64 1.71 2okfB1 LEU 86 HG -0.02 0.03 0.04 -0.04 1.64 1.64 2okfB1 LEU 86 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.70 2okfB1 LEU 86 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 2okfB1 ARG 87 H -0.02 0.50 -0.29 -0.55 8.46 8.10 2okfB1 ARG 87 HA -0.01 0.03 0.34 -0.75 4.34 3.95 2okfB1 ARG 87 HB2 -0.01 0.17 0.07 -0.04 1.90 2.10 2okfB1 ARG 87 HB3 -0.01 -0.08 -0.05 -0.04 1.80 1.62 2okfB1 ARG 87 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 2okfB1 ARG 87 HG3 -0.02 0.23 0.08 -0.04 1.67 1.91 2okfB1 ARG 87 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2okfB1 ARG 87 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.12 2okfB1 LYS 88 H -0.00 0.38 -0.42 -0.55 8.42 7.82 2okfB1 LYS 88 HA -0.00 0.10 0.65 -0.75 4.32 4.31 2okfB1 LYS 88 HB2 0.00 0.08 0.11 -0.04 1.87 2.01 2okfB1 LYS 88 HB3 0.00 -0.09 0.17 -0.04 1.79 1.82 2okfB1 LYS 88 HG2 -0.00 0.09 -0.03 -0.04 1.46 1.48 2okfB1 LYS 88 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 2okfB1 LYS 88 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.61 2okfB1 LYS 88 HD3 -0.00 0.06 -0.11 -0.04 1.68 1.59 2okfB1 LYS 88 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2okfB1 LYS 88 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2okfB1 VAL 89 H -0.00 0.25 -0.36 -0.55 8.24 7.58 2okfB1 VAL 89 HA -0.00 0.17 0.99 -0.75 4.13 4.53 2okfB1 VAL 89 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 2okfB1 VAL 89 HG13 -0.00 -0.03 -0.08 -0.04 0.97 0.82 2okfB1 VAL 89 HG23 0.00 0.01 -0.20 -0.04 0.95 0.72 2okfB1 GLU 90 H -0.00 0.48 0.13 -0.55 8.60 8.66 2okfB1 GLU 90 HA 0.00 0.00 0.74 -0.75 4.29 4.28 2okfB1 GLU 90 HB2 -0.00 0.00 -0.14 -0.04 2.09 1.91 2okfB1 GLU 90 HB3 -0.00 0.00 0.18 -0.04 1.99 2.13 2okfB1 GLU 90 HG2 0.01 -0.12 -0.01 -0.04 2.34 2.18 2okfB1 GLU 90 HG3 0.01 0.06 0.07 -0.04 2.34 2.43 2okfB1 PRO 91 HA -0.01 0.15 0.28 -0.51 4.44 4.35 2okfB1 PRO 91 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 2okfB1 PRO 91 HB3 -0.00 0.28 0.19 -0.04 2.02 2.45 2okfB1 PRO 91 HG2 0.00 -0.02 0.00 -0.04 2.03 1.97 2okfB1 PRO 91 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2okfB1 PRO 91 HD2 0.00 0.08 0.03 -0.04 3.68 3.75 2okfB1 PRO 91 HD3 -0.00 0.18 -0.27 -0.04 3.65 3.51 2okfB1 ASP 92 H 0.01 0.01 -0.42 -0.55 8.40 7.46 2okfB1 ASP 92 HA 0.01 0.21 0.80 -0.75 4.63 4.89 2okfB1 ASP 92 HB2 0.01 -0.04 0.01 -0.04 2.71 2.66 2okfB1 ASP 92 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 2okfB1 ARG 93 H 0.01 0.48 -0.23 -0.55 8.46 8.17 2okfB1 ARG 93 HA 0.04 0.23 0.62 -0.75 4.34 4.48 2okfB1 ARG 93 HB2 0.02 -0.08 -0.09 -0.04 1.90 1.71 2okfB1 ARG 93 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 2okfB1 ARG 93 HG2 0.03 -0.03 -0.60 -0.04 1.67 1.02 2okfB1 ARG 93 HG3 0.05 -0.01 -0.49 -0.04 1.67 1.18 2okfB1 ARG 93 HD2 0.00 -0.05 -0.16 -0.04 3.22 2.97 2okfB1 ARG 93 HD3 0.02 0.10 -0.22 -0.04 3.22 3.08 2okfB1 VAL 94 H 0.07 0.62 0.29 -0.55 8.24 8.67 2okfB1 VAL 94 HA -0.03 0.09 0.59 -0.75 4.13 4.03 2okfB1 VAL 94 HB 0.15 -0.00 0.18 -0.04 2.12 2.40 2okfB1 VAL 94 HG13 -0.21 0.00 -0.10 -0.04 0.97 0.62 2okfB1 VAL 94 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 2okfB1 LEU 95 H -0.11 0.17 0.22 -0.55 8.37 8.10 2okfB1 LEU 95 HA 0.04 0.17 0.79 -0.75 4.35 4.59 2okfB1 LEU 95 HB2 -0.14 0.01 0.02 -0.04 1.64 1.49 2okfB1 LEU 95 HB3 -0.31 0.01 0.15 -0.04 1.64 1.44 2okfB1 LEU 95 HG -0.08 0.03 -0.32 -0.04 1.64 1.23 2okfB1 LEU 95 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 2okfB1 LEU 95 HD23 -0.67 -0.03 -0.07 -0.04 0.89 0.08 2okfB1 TYR 96 H 0.28 0.64 0.43 -0.55 8.29 9.09 2okfB1 TYR 96 HA 0.31 0.26 0.86 -0.75 4.56 5.24 2okfB1 TYR 96 HB2 0.18 -0.06 0.01 -0.04 3.06 3.14 2okfB1 TYR 96 HB3 0.18 0.15 -0.49 -0.04 2.98 2.77 2okfB1 TYR 96 HD2 0.19 0.06 -0.12 -0.04 7.15 7.24 2okfB1 TYR 96 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.71 2okfB1 LEU 97 H 0.22 0.81 0.36 -0.55 8.37 9.22 2okfB1 LEU 97 HA 0.26 0.06 0.88 -0.75 4.35 4.79 2okfB1 LEU 97 HB2 0.10 -0.03 0.05 -0.04 1.64 1.72 2okfB1 LEU 97 HB3 -0.02 0.10 0.08 -0.04 1.64 1.76 2okfB1 LEU 97 HG 0.17 -0.01 -0.41 -0.04 1.64 1.34 2okfB1 LEU 97 HD13 0.27 0.02 -0.02 -0.04 0.93 1.15 2okfB1 LEU 97 HD23 0.16 -0.03 -0.13 -0.04 0.89 0.85 2okfB1 ALA 98 H 0.16 0.69 0.33 -0.55 8.40 9.04 2okfB1 ALA 98 HA 0.09 0.48 0.88 -0.75 4.34 5.04 2okfB1 ALA 98 HB3 0.01 -0.06 0.04 -0.04 1.41 1.35 2okfB1 VAL 99 H 0.14 0.71 0.37 -0.55 8.24 8.92 2okfB1 VAL 99 HA 0.24 0.00 0.75 -0.75 4.13 4.37 2okfB1 VAL 99 HB -0.06 0.00 0.02 -0.04 2.12 2.04 2okfB1 VAL 99 HG13 0.05 0.01 -0.17 -0.04 0.97 0.82 2okfB1 VAL 99 HG23 -0.13 0.09 -0.31 -0.04 0.95 0.57 2okfB1 PRO 100 HA -0.83 0.33 0.69 -0.51 4.44 4.12 2okfB1 PRO 100 HB2 -0.06 -0.22 0.11 -0.04 2.28 2.06 2okfB1 PRO 100 HB3 -0.15 -0.03 0.22 -0.04 2.02 2.02 2okfB1 PRO 100 HG2 0.03 0.26 0.13 -0.04 2.03 2.40 2okfB1 PRO 100 HG3 -0.03 0.09 0.16 -0.04 2.03 2.21 2okfB1 PRO 100 HD2 0.14 0.02 0.09 -0.04 3.68 3.89 2okfB1 PRO 100 HD3 0.19 0.54 0.19 -0.04 3.65 4.53 2okfB1 LEU 101 H -0.22 0.44 0.37 -0.55 8.37 8.41 2okfB1 LEU 101 HA -0.00 0.13 0.36 -0.75 4.35 4.09 2okfB1 LEU 101 HB2 -0.15 0.05 -0.07 -0.04 1.64 1.43 2okfB1 LEU 101 HB3 -0.13 -0.12 0.12 -0.04 1.64 1.48 2okfB1 LEU 101 HG -0.15 0.01 -0.20 -0.04 1.64 1.25 2okfB1 LEU 101 HD13 -0.26 0.01 -0.03 -0.04 0.93 0.61 2okfB1 LEU 101 HD23 -0.38 0.01 -0.05 -0.04 0.89 0.42 2okfB1 THR 102 H -0.06 0.04 -0.10 -0.55 8.28 7.61 2okfB1 THR 102 HA -0.03 0.14 0.42 -0.75 4.39 4.16 2okfB1 THR 102 HB -0.01 0.07 0.04 -0.04 4.32 4.37 2okfB1 THR 102 HG23 -0.03 0.00 0.07 -0.04 1.22 1.22 2okfB1 THR 103 H -0.01 0.10 -0.28 -0.55 8.28 7.54 2okfB1 THR 103 HA -0.04 -0.01 0.43 -0.75 4.39 4.01 2okfB1 THR 103 HB 0.02 0.18 0.02 -0.04 4.32 4.50 2okfB1 THR 103 HG23 -0.43 -0.01 -0.08 -0.04 1.22 0.65 2okfB1 TYR 104 H 0.15 0.60 -0.16 -0.55 8.29 8.32 2okfB1 TYR 104 HA 0.20 0.02 0.37 -0.75 4.56 4.39 2okfB1 TYR 104 HB2 -0.03 0.03 -0.03 -0.04 3.06 2.99 2okfB1 TYR 104 HB3 -0.02 0.05 0.08 -0.04 2.98 3.05 2okfB1 TYR 104 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.94 2okfB1 TYR 104 HE2 0.04 0.02 -0.09 -0.04 6.85 6.78 2okfB1 LYS 105 H 0.03 0.49 -0.27 -0.55 8.42 8.12 2okfB1 LYS 105 HA -0.19 0.10 0.43 -0.75 4.32 3.90 2okfB1 LYS 105 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 2okfB1 LYS 105 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 2okfB1 LYS 105 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.39 2okfB1 LYS 105 HG3 0.06 0.08 0.01 -0.04 1.46 1.57 2okfB1 LYS 105 HD2 -0.13 -0.05 -0.07 -0.04 1.69 1.40 2okfB1 LYS 105 HD3 -0.07 -0.06 -0.08 -0.04 1.68 1.43 2okfB1 LYS 105 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 2okfB1 LYS 105 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2okfB1 THR 106 H -0.05 0.18 -0.52 -0.55 8.28 7.34 2okfB1 THR 106 HA -0.07 0.20 0.87 -0.75 4.39 4.63 2okfB1 THR 106 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 2okfB1 THR 106 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.07 2okfB1 PHE 107 H -0.02 0.16 0.21 -0.55 8.34 8.13 2okfB1 PHE 107 HA -0.27 -0.00 0.34 -0.75 4.62 3.93 2okfB1 PHE 107 HB2 -0.33 -0.05 0.16 -0.04 3.15 2.89 2okfB1 PHE 107 HB3 -0.66 0.10 0.14 -0.04 3.06 2.61 2okfB1 PHE 107 HD2 -1.29 0.03 -0.07 -0.04 7.28 5.90 2okfB1 PHE 107 HE2 -0.81 0.00 -0.08 -0.04 7.38 6.45 2okfB1 PHE 107 HZ -0.16 0.00 -0.12 -0.04 7.32 7.00 2okfB1 PHE 108 H -0.12 0.46 -0.08 -0.55 8.34 8.05 2okfB1 PHE 108 HA -0.47 0.04 0.51 -0.75 4.62 3.94 2okfB1 PHE 108 HB2 -0.20 0.06 0.12 -0.04 3.15 3.08 2okfB1 PHE 108 HB3 -0.20 0.04 0.09 -0.04 3.06 2.94 2okfB1 PHE 108 HD2 -0.23 0.02 -0.25 -0.04 7.28 6.77 2okfB1 PHE 108 HE2 -0.72 -0.03 -0.12 -0.04 7.38 6.47 2okfB1 PHE 108 HZ -0.03 -0.01 -0.11 -0.04 7.32 7.13 2okfB1 GLN 109 H -0.21 0.30 -0.66 -0.55 8.47 7.36 2okfB1 GLN 109 HA -0.17 0.14 0.77 -0.75 4.36 4.34 2okfB1 GLN 109 HB2 -0.14 0.11 -0.07 -0.04 2.15 2.01 2okfB1 GLN 109 HB3 -0.13 -0.10 0.08 -0.04 2.02 1.84 2okfB1 GLN 109 HG2 -0.28 0.11 -0.13 -0.04 2.40 2.06 2okfB1 GLN 109 HG3 -0.18 -0.03 0.00 -0.04 2.39 2.14 2okfB1 GLN 109 HE21 -0.59 -0.06 -0.14 -0.04 6.97 6.14 2okfB1 GLN 109 HE22 -0.94 0.35 -0.19 -0.04 7.69 6.87 2okfB1 LEU 110 H -0.29 0.35 -0.14 -0.55 8.37 7.75 2okfB1 LEU 110 HA -0.13 0.05 0.60 -0.75 4.35 4.12 2okfB1 LEU 110 HB2 -0.41 0.12 0.16 -0.04 1.64 1.47 2okfB1 LEU 110 HB3 -0.16 -0.15 0.10 -0.04 1.64 1.39 2okfB1 LEU 110 HG -0.19 0.19 0.05 -0.04 1.64 1.65 2okfB1 LEU 110 HD13 -0.15 -0.03 0.05 -0.04 0.93 0.76 2okfB1 LEU 110 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.78 2okfB1 ASP 111 H -0.07 0.11 0.16 -0.55 8.40 8.05 2okfB1 ASP 111 HA -0.06 0.15 0.23 -0.75 4.63 4.19 2okfB1 ASP 111 HB2 -0.00 -0.07 0.16 -0.04 2.71 2.76 2okfB1 ASP 111 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 2okfB1 PHE 112 H 0.06 0.04 -0.13 -0.55 8.34 7.76 2okfB1 PHE 112 HA -0.04 0.09 0.32 -0.75 4.62 4.23 2okfB1 PHE 112 HB2 -0.04 0.00 0.07 -0.04 3.15 3.14 2okfB1 PHE 112 HB3 -0.10 0.00 0.10 -0.04 3.06 3.01 2okfB1 PHE 112 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 2okfB1 PHE 112 HE2 0.15 0.01 -0.06 -0.04 7.38 7.44 2okfB1 PHE 112 HZ 0.14 0.03 -0.05 -0.04 7.32 7.39 2okfB1 PRO 113 HA -0.39 0.01 0.41 -0.51 4.44 3.96 2okfB1 PRO 113 HB2 -0.78 0.18 -0.05 -0.04 2.28 1.58 2okfB1 PRO 113 HB3 -1.24 -0.04 -0.02 -0.04 2.02 0.68 2okfB1 PRO 113 HG2 -1.43 0.29 0.08 -0.04 2.03 0.93 2okfB1 PRO 113 HG3 -0.99 -0.07 0.01 -0.04 2.03 0.94 2okfB1 PRO 113 HD2 -0.29 0.11 -0.23 -0.04 3.68 3.23 2okfB1 PRO 113 HD3 0.02 -0.01 0.07 -0.04 3.65 3.68 2okfB1 LYS 114 H -0.23 0.53 -0.33 -0.55 8.42 7.84 2okfB1 LYS 114 HA -0.05 0.06 0.43 -0.75 4.32 4.00 2okfB1 LYS 114 HB2 -0.12 0.24 -0.01 -0.04 1.87 1.95 2okfB1 LYS 114 HB3 -0.10 0.03 0.01 -0.04 1.79 1.69 2okfB1 LYS 114 HG2 -0.05 -0.07 -0.24 -0.04 1.46 1.06 2okfB1 LYS 114 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 2okfB1 LYS 114 HD2 -0.06 -0.03 -0.08 -0.04 1.69 1.48 2okfB1 LYS 114 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.49 2okfB1 GLU 115 H -0.14 0.52 -0.16 -0.55 8.60 8.27 2okfB1 GLU 115 HA -0.06 0.01 0.44 -0.75 4.29 3.93 2okfB1 GLU 115 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 2okfB1 GLU 115 HB3 -0.13 0.07 0.18 -0.04 1.99 2.07 2okfB1 GLU 115 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.22 2okfB1 GLU 115 HG3 -0.06 -0.01 -0.22 -0.04 2.34 2.00 2okfB1 ILE 116 H -0.31 0.57 -0.03 -0.55 8.25 7.93 2okfB1 ILE 116 HA -0.09 0.02 0.45 -0.75 4.18 3.80 2okfB1 ILE 116 HB -0.07 0.05 0.11 -0.04 1.89 1.94 2okfB1 ILE 116 HG12 -0.98 0.12 0.04 -0.04 1.49 0.64 2okfB1 ILE 116 HG13 -0.72 -0.07 -0.04 -0.04 1.21 0.33 2okfB1 ILE 116 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 2okfB1 ILE 116 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.76 2okfB1 ILE 117 H 0.00 0.62 -0.16 -0.55 8.25 8.16 2okfB1 ILE 117 HA 0.05 -0.02 0.38 -0.75 4.18 3.84 2okfB1 ILE 117 HB -0.01 0.19 0.20 -0.04 1.89 2.23 2okfB1 ILE 117 HG12 0.17 0.05 0.07 -0.04 1.49 1.74 2okfB1 ILE 117 HG13 -0.04 -0.04 -0.01 -0.04 1.21 1.07 2okfB1 ILE 117 HG23 -0.07 0.00 -0.11 -0.04 0.93 0.72 2okfB1 ILE 117 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.90 2okfB1 ILE 118 H -0.02 0.46 -0.16 -0.55 8.25 7.97 2okfB1 ILE 118 HA -0.01 0.03 0.45 -0.75 4.18 3.89 2okfB1 ILE 118 HB -0.02 0.06 0.15 -0.04 1.89 2.04 2okfB1 ILE 118 HG12 -0.00 -0.06 0.00 -0.04 1.49 1.40 2okfB1 ILE 118 HG13 -0.01 0.07 0.08 -0.04 1.21 1.30 2okfB1 ILE 118 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2okfB1 ILE 118 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 2okfB1 GLU 119 H -0.02 0.65 -0.05 -0.55 8.60 8.64 2okfB1 GLU 119 HA 0.00 0.00 0.38 -0.75 4.29 3.92 2okfB1 GLU 119 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 2okfB1 GLU 119 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 2okfB1 GLU 119 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 2okfB1 GLU 119 HG3 -0.02 0.22 0.06 -0.04 2.34 2.56 2okfB1 ASN 120 H 0.00 0.39 -0.47 -0.55 8.53 7.90 2okfB1 ASN 120 HA 0.03 0.15 0.86 -0.75 4.76 5.05 2okfB1 ASN 120 HB2 0.01 0.10 0.07 -0.04 2.88 3.02 2okfB1 ASN 120 HB3 0.05 -0.06 0.12 -0.04 2.79 2.86 2okfB1 ASN 120 HD21 0.01 -0.10 -0.07 -0.04 7.03 6.83 2okfB1 ASN 120 HD22 0.01 0.43 0.06 -0.04 7.74 8.20 2okfB1 GLN 121 H 0.01 0.36 -0.28 -0.55 8.47 8.01 2okfB1 GLN 121 HA 0.01 0.01 0.29 -0.75 4.36 3.92 2okfB1 GLN 121 HB2 0.06 0.10 -0.00 -0.04 2.15 2.27 2okfB1 GLN 121 HB3 0.04 -0.03 0.18 -0.04 2.02 2.16 2okfB1 GLN 121 HG2 0.03 -0.05 -0.02 -0.04 2.40 2.31 2okfB1 GLN 121 HG3 0.02 0.04 0.01 -0.04 2.39 2.42 2okfB1 GLN 121 HE21 0.02 0.11 -0.03 -0.04 6.97 7.03 2okfB1 GLN 121 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2okfB1 VAL 122 H -0.07 0.51 -0.12 -0.55 8.24 8.01 2okfB1 VAL 122 HA -0.57 0.10 0.59 -0.75 4.13 3.49 2okfB1 VAL 122 HB -0.19 -0.08 0.19 -0.04 2.12 2.00 2okfB1 VAL 122 HG13 -0.84 -0.01 -0.08 -0.04 0.97 -0.01 2okfB1 VAL 122 HG23 -0.21 -0.01 -0.07 -0.04 0.95 0.62 2okfB1 LYS 123 H -0.00 0.32 0.21 -0.55 8.42 8.39 2okfB1 LYS 123 HA 0.02 0.18 0.36 -0.75 4.32 4.13 2okfB1 LYS 123 HB2 -0.22 0.17 0.31 -0.04 1.87 2.09 2okfB1 LYS 123 HB3 -0.19 -0.03 0.18 -0.04 1.79 1.71 2okfB1 LYS 123 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 2okfB1 LYS 123 HG3 -0.01 0.15 0.12 -0.04 1.46 1.68 2okfB1 LYS 123 HD2 -0.32 0.08 0.08 -0.04 1.69 1.49 2okfB1 LYS 123 HD3 -0.31 -0.10 0.02 -0.04 1.68 1.25 2okfB1 LYS 123 HE2 -0.02 0.04 0.06 -0.04 2.99 3.03 2okfB1 LYS 123 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.86 2okfB1 LEU 125 HA -0.50 -0.04 0.34 -0.75 4.35 3.39 2okfB1 LEU 125 HB2 -0.35 0.03 -0.08 -0.04 1.64 1.20 2okfB1 LEU 125 HB3 -0.18 -0.09 0.01 -0.04 1.64 1.34 2okfB1 LEU 125 HG -1.89 0.02 -0.13 -0.04 1.64 -0.41 2okfB1 LEU 125 HD13 -0.46 0.00 -0.15 -0.04 0.93 0.28 2okfB1 LEU 125 HD23 -0.38 -0.01 -0.43 -0.04 0.89 0.03 2okfB1 VAL 126 H -0.32 0.66 0.34 -0.55 8.24 8.36 2okfB1 VAL 126 HA -0.11 0.30 0.91 -0.75 4.13 4.47 2okfB1 VAL 126 HB -0.15 -0.15 0.21 -0.04 2.12 2.00 2okfB1 VAL 126 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.65 2okfB1 VAL 126 HG23 -0.71 0.03 -0.05 -0.04 0.95 0.19 2okfB1 TYR 127 H -0.15 0.55 0.29 -0.55 8.29 8.42 2okfB1 TYR 127 HA -0.07 0.12 1.10 -0.75 4.56 4.95 2okfB1 TYR 127 HB2 -0.07 0.10 -0.14 -0.04 3.06 2.91 2okfB1 TYR 127 HB3 -0.16 0.06 -0.26 -0.04 2.98 2.58 2okfB1 TYR 127 HD2 -0.03 0.12 -0.28 -0.04 7.15 6.91 2okfB1 TYR 127 HE2 0.14 0.02 -0.32 -0.04 6.85 6.65 2okfB1 ASP 128 H 0.07 0.71 0.27 -0.55 8.40 8.91 2okfB1 ASP 128 HA -0.08 -0.06 0.83 -0.75 4.63 4.57 2okfB1 ASP 128 HB2 -0.03 0.11 0.07 -0.04 2.71 2.82 2okfB1 ASP 128 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 2okfB1 VAL 129 H -0.04 0.09 0.22 -0.55 8.24 7.96 2okfB1 VAL 129 HA 0.16 0.17 0.39 -0.75 4.13 4.09 2okfB1 VAL 129 HB 0.04 -0.07 0.20 -0.04 2.12 2.25 2okfB1 VAL 129 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.80 2okfB1 VAL 129 HG23 0.17 0.01 0.09 -0.04 0.95 1.19 2okfB1 GLU 130 H -0.00 0.03 0.01 -0.55 8.60 8.09 2okfB1 GLU 130 HA -0.02 0.13 0.33 -0.75 4.29 3.98 2okfB1 GLU 130 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.12 2okfB1 GLU 130 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 2okfB1 GLU 130 HG2 -0.01 0.06 -0.20 -0.04 2.34 2.16 2okfB1 GLU 130 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 2okfB1 GLN 131 H 0.00 -0.07 -0.28 -0.55 8.47 7.58 2okfB1 GLN 131 HA 0.00 0.24 0.66 -0.75 4.36 4.51 2okfB1 GLN 131 HB2 0.01 -0.09 -0.06 -0.04 2.15 1.97 2okfB1 GLN 131 HB3 0.01 0.10 -0.02 -0.04 2.02 2.07 2okfB1 GLN 131 HG2 -0.00 -0.13 -0.07 -0.04 2.40 2.15 2okfB1 GLN 131 HG3 0.00 0.04 -0.04 -0.04 2.39 2.35 2okfB1 GLN 131 HE21 -0.00 0.05 -0.09 -0.04 6.97 6.89 2okfB1 GLN 131 HE22 -0.01 -0.09 -0.12 -0.04 7.69 7.44 2okfB1 GLU 132 H 0.03 0.10 -0.42 -0.55 8.60 7.76 2okfB1 GLU 132 HA 0.06 0.00 0.32 -0.75 4.29 3.91 2okfB1 GLU 132 HB2 0.01 0.00 0.05 -0.04 2.09 2.10 2okfB1 GLU 132 HB3 -0.00 0.00 0.12 -0.04 1.99 2.07 2okfB1 GLU 132 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 2okfB1 GLU 132 HG3 -0.00 0.05 -0.42 -0.04 2.34 1.92 2okfB1 VAL 133 H 0.06 0.18 0.09 -0.55 8.24 8.02 2okfB1 VAL 133 HA 0.03 0.28 0.84 -0.75 4.13 4.52 2okfB1 VAL 133 HB 0.05 0.13 -0.04 -0.04 2.12 2.21 2okfB1 VAL 133 HG13 0.03 0.07 -0.29 -0.04 0.97 0.74 2okfB1 VAL 133 HG23 0.05 -0.06 -0.22 -0.04 0.95 0.67 2okfB1 ILE 134 H 0.01 0.30 0.08 -0.55 8.25 8.09 2okfB1 ILE 134 HA -0.10 0.06 0.72 -0.75 4.18 4.11 2okfB1 ILE 134 HB -0.05 0.06 0.06 -0.04 1.89 1.92 2okfB1 ILE 134 HG12 -0.31 -0.03 -0.22 -0.04 1.49 0.89 2okfB1 ILE 134 HG13 -0.08 0.04 -0.28 -0.04 1.21 0.85 2okfB1 ILE 134 HG23 -0.68 0.01 -0.28 -0.04 0.93 -0.07 2okfB1 ILE 134 HD13 -0.27 0.01 -0.17 -0.04 0.88 0.41 2okfB1 PHE 135 H 0.03 0.47 0.37 -0.55 8.34 8.67 2okfB1 PHE 135 HA -0.06 0.15 0.76 -0.75 4.62 4.72 2okfB1 PHE 135 HB2 -0.06 -0.11 -0.02 -0.04 3.15 2.92 2okfB1 PHE 135 HB3 -0.14 0.07 -0.00 -0.04 3.06 2.95 2okfB1 PHE 135 HD2 -0.10 0.00 -0.05 -0.04 7.28 7.09 2okfB1 PHE 135 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 2okfB1 PHE 135 HZ 0.03 0.02 -0.06 -0.04 7.32 7.27 2okfB1 GLN 136 H -0.26 0.41 0.22 -0.55 8.47 8.29 2okfB1 GLN 136 HA -0.32 0.00 0.68 -0.75 4.36 3.97 2okfB1 GLN 136 HB2 -1.10 0.00 -0.34 -0.04 2.15 0.67 2okfB1 GLN 136 HB3 -0.37 -0.09 -0.05 -0.04 2.02 1.47 2okfB1 GLN 136 HG2 -0.16 0.04 -0.40 -0.04 2.40 1.84 2okfB1 GLN 136 HG3 -0.24 0.00 0.02 -0.04 2.39 2.12 2okfB1 GLN 136 HE21 0.05 -0.02 -0.06 -0.04 6.97 6.90 2okfB1 GLN 136 HE22 -0.03 0.00 -0.07 -0.04 7.69 7.55 2okfB1 TRP 137 H 0.11 0.25 0.12 -0.55 7.97 7.90 2okfB1 TRP 137 HA -0.11 0.17 0.83 -0.75 4.62 4.76 2okfB1 TRP 137 HB2 -0.05 -0.01 0.10 -0.04 3.23 3.23 2okfB1 TRP 137 HB3 -0.06 0.08 -0.08 -0.04 3.23 3.12 2okfB1 TRP 137 HD1 -0.02 -0.01 -0.07 -0.04 7.22 7.08 2okfB1 TRP 137 HE1 0.11 0.05 -0.10 -0.04 10.20 10.22 2okfB1 TRP 137 HE3 -0.76 0.03 -0.05 -0.04 7.59 6.77 2okfB1 TRP 137 HZ2 -0.78 0.02 -0.12 -0.04 7.44 6.51 2okfB1 TRP 137 HZ3 -1.24 0.05 -0.13 -0.04 7.13 5.77 2okfB1 TRP 137 HH2 -1.01 -0.00 -0.15 -0.04 7.19 5.98 2okfB1 ILE 138 H 0.24 0.31 0.08 -0.55 8.25 8.33 2okfB1 ILE 138 HA 0.09 0.10 0.82 -0.75 4.18 4.44 2okfB1 ILE 138 HB 0.03 0.06 0.15 -0.04 1.89 2.09 2okfB1 ILE 138 HG12 -0.01 0.05 -0.17 -0.04 1.49 1.32 2okfB1 ILE 138 HG13 -0.09 -0.15 -0.52 -0.04 1.21 0.41 2okfB1 ILE 138 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 2okfB1 ILE 138 HD13 -0.19 0.01 -0.09 -0.04 0.88 0.57 2okfB1 ASN 139 H 0.12 0.18 -0.03 -0.55 8.53 8.25 2okfB1 ASN 139 HA 0.15 0.23 0.62 -0.75 4.76 5.01 2okfB1 ASN 139 HB2 0.09 -0.00 0.03 -0.04 2.88 2.96 2okfB1 ASN 139 HB3 0.07 0.05 0.04 -0.04 2.79 2.91 2okfB1 ASN 139 HD21 0.04 0.03 -0.13 -0.04 7.03 6.93 2okfB1 ASN 139 HD22 0.10 -0.00 -0.12 -0.04 7.74 7.68