============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 11 0.840 2.771 -13.985 10.770 -99.200 -91.000 PHE 12 1.000 6.203 -5.075 6.292 -99.200 -91.000 TYR 13 0.840 11.663 -7.403 9.632 -99.200 -91.000 TYR 15 0.840 13.833 -1.354 15.597 -99.200 -91.000 TRP 16 1.040 11.483 5.360 11.717 -99.200 -91.000 TRP6 16 1.020 10.799 6.744 13.514 -99.200 -91.000 HIS 20 0.900 17.353 10.711 20.979 -99.200 -91.000 TYR 25 0.840 11.289 -5.545 16.145 -99.200 -91.000 PHE 33 1.000 6.021 -7.225 17.881 -99.200 -91.000 TRP 37 1.040 10.691 1.415 25.590 -99.200 -91.000 TRP6 37 1.020 8.948 -0.184 25.432 -99.200 -91.000 PHE 43 1.000 10.335 1.731 20.896 -99.200 -91.000 TRP 49 1.040 -0.901 -10.617 7.623 -99.200 -91.000 TRP6 49 1.020 -1.508 -10.092 9.853 -99.200 -91.000 PHE 60 1.000 -4.148 -7.622 20.572 -99.200 -91.000 TYR 64 0.840 2.067 -1.881 26.068 -99.200 -91.000 TYR 74 0.840 2.312 2.423 12.292 -99.200 -91.000 TRP 76 1.040 2.023 4.090 7.142 -99.200 -91.000 TRP6 76 1.020 2.262 6.437 7.076 -99.200 -91.000 TYR 84 0.840 -4.682 1.435 9.213 -99.200 -91.000 TYR 85 0.840 -0.970 5.441 14.653 -99.200 -91.000 PHE 90 1.000 -3.762 5.032 26.472 -99.200 -91.000 TYR 93 0.840 0.508 11.569 24.268 -99.200 -91.000 TYR 112 0.840 -11.520 -0.397 20.076 -99.200 -91.000 TYR 115 0.840 -9.961 10.580 19.943 -99.200 -91.000 PHE 131 1.000 1.235 11.388 7.361 -99.200 -91.000 TYR 133 0.840 -8.622 8.507 8.399 -99.200 -91.000 TRP 134 1.040 -4.708 8.957 16.037 -99.200 -91.000 TRP6 134 1.020 -2.855 7.853 17.018 -99.200 -91.000 HIS 140 0.900 -5.813 1.595 28.281 -99.200 -91.000 HIS 151 0.900 -11.654 -0.564 15.479 -99.200 -91.000 PHE 152 1.000 -9.324 -0.693 8.355 -99.200 -91.000 TRP 155 1.040 -11.619 4.761 11.905 -99.200 -91.000 TRP6 155 1.020 -9.536 3.761 11.387 -99.200 -91.000 TYR 167 0.840 3.847 -0.229 7.552 -99.200 -91.000 PHE 175 1.000 12.500 11.462 23.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d97A1 THR 2 HA -0.04 0.05 0.37 -0.75 4.39 4.02 2d97A1 THR 2 HB -0.01 -0.06 0.07 -0.04 4.32 4.28 2d97A1 THR 2 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 2d97A1 ILE 3 H 0.04 0.39 0.25 -0.55 8.25 8.37 2d97A1 ILE 3 HA 0.03 0.20 1.06 -0.75 4.18 4.71 2d97A1 ILE 3 HB 0.05 0.02 0.07 -0.04 1.89 1.98 2d97A1 ILE 3 HG12 0.09 -0.07 -0.05 -0.04 1.49 1.42 2d97A1 ILE 3 HG13 0.12 0.01 -0.29 -0.04 1.21 1.01 2d97A1 ILE 3 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2d97A1 ILE 3 HD13 -0.29 0.00 -0.19 -0.04 0.88 0.36 2d97A1 GLN 4 H 0.07 0.09 0.13 -0.55 8.47 8.22 2d97A1 GLN 4 HA 0.16 0.12 0.64 -0.75 4.36 4.53 2d97A1 GLN 4 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 2d97A1 GLN 4 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 2d97A1 GLN 4 HG2 0.03 -0.03 -0.00 -0.04 2.40 2.36 2d97A1 GLN 4 HG3 0.01 -0.02 0.03 -0.04 2.39 2.36 2d97A1 GLN 4 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.86 2d97A1 GLN 4 HE22 0.03 0.02 -0.17 -0.04 7.69 7.53 2d97A1 PRO 5 HA -0.54 0.10 0.33 -0.51 4.44 3.82 2d97A1 PRO 5 HB2 -0.24 -0.01 0.08 -0.04 2.28 2.07 2d97A1 PRO 5 HB3 -0.47 -0.03 0.17 -0.04 2.02 1.65 2d97A1 PRO 5 HG2 -0.38 0.01 0.06 -0.04 2.03 1.68 2d97A1 PRO 5 HG3 -0.87 0.01 -0.03 -0.04 2.03 1.11 2d97A1 PRO 5 HD2 -0.12 0.08 0.18 -0.04 3.68 3.77 2d97A1 PRO 5 HD3 -0.06 0.13 0.19 -0.04 3.65 3.86 2d97A1 GLY 6 H -0.06 0.71 0.48 -0.55 8.43 9.02 2d97A1 GLY 6 HA2 -0.02 -0.05 0.35 -0.51 4.01 3.78 2d97A1 GLY 6 HA3 0.01 0.17 0.73 -0.51 4.01 4.41 2d97A1 THR 7 H -0.09 0.20 0.24 -0.55 8.28 8.08 2d97A1 THR 7 HA -0.58 0.30 1.01 -0.75 4.39 4.37 2d97A1 THR 7 HB -0.25 0.06 0.17 -0.04 4.32 4.27 2d97A1 THR 7 HG23 -0.08 -0.03 -0.09 -0.04 1.22 0.98 2d97A1 GLY 8 H -1.28 0.55 0.24 -0.55 8.43 7.40 2d97A1 GLY 8 HA2 -0.23 0.04 0.27 -0.51 4.01 3.58 2d97A1 GLY 8 HA3 -0.39 0.14 0.37 -0.51 4.01 3.62 2d97A1 ASN 10 HA 0.10 -0.17 0.31 -0.75 4.76 4.25 2d97A1 ASN 10 HB2 0.09 -0.07 -0.01 -0.04 2.88 2.86 2d97A1 ASN 10 HB3 0.12 0.06 0.01 -0.04 2.79 2.94 2d97A1 ASN 10 HD21 0.00 0.03 -0.09 -0.04 7.03 6.93 2d97A1 ASN 10 HD22 0.02 -0.07 0.00 -0.04 7.74 7.65 2d97A1 ASN 11 H 0.07 0.05 0.14 -0.55 8.53 8.24 2d97A1 ASN 11 HA 0.06 -0.06 0.38 -0.75 4.76 4.40 2d97A1 ASN 11 HB2 0.13 0.50 -0.03 -0.04 2.88 3.44 2d97A1 ASN 11 HB3 0.11 -0.18 0.34 -0.04 2.79 3.01 2d97A1 ASN 11 HD21 0.02 -0.06 -0.14 -0.04 7.03 6.81 2d97A1 ASN 11 HD22 0.04 0.49 -0.04 -0.04 7.74 8.19 2d97A1 GLY 12 H 0.04 0.07 -0.17 -0.55 8.43 7.82 2d97A1 GLY 12 HA2 -0.06 -0.06 0.28 -0.51 4.01 3.66 2d97A1 GLY 12 HA3 -0.13 0.07 0.58 -0.51 4.01 4.02 2d97A1 TYR 13 H 0.12 0.49 -0.38 -0.55 8.29 7.97 2d97A1 TYR 13 HA -0.16 0.14 1.06 -0.75 4.56 4.84 2d97A1 TYR 13 HB2 -0.06 0.20 0.08 -0.04 3.06 3.25 2d97A1 TYR 13 HB3 -0.21 -0.04 0.16 -0.04 2.98 2.85 2d97A1 TYR 13 HD2 -0.48 0.18 -0.11 -0.04 7.15 6.71 2d97A1 TYR 13 HE2 -0.05 -0.13 -0.06 -0.04 6.85 6.57 2d97A1 PHE 14 H 0.06 0.45 0.25 -0.55 8.34 8.55 2d97A1 PHE 14 HA -0.07 0.22 0.67 -0.75 4.62 4.69 2d97A1 PHE 14 HB2 -0.03 -0.04 -0.02 -0.04 3.15 3.01 2d97A1 PHE 14 HB3 -0.04 -0.10 -0.38 -0.04 3.06 2.50 2d97A1 PHE 14 HD2 -0.10 -0.03 -0.22 -0.04 7.28 6.89 2d97A1 PHE 14 HE2 -0.47 -0.06 -0.13 -0.04 7.38 6.68 2d97A1 PHE 14 HZ -0.34 -0.06 -0.06 -0.04 7.32 6.82 2d97A1 TYR 15 H -1.19 0.56 0.34 -0.55 8.29 7.46 2d97A1 TYR 15 HA -0.39 0.24 0.91 -0.75 4.56 4.56 2d97A1 TYR 15 HB2 -0.17 0.01 -0.02 -0.04 3.06 2.84 2d97A1 TYR 15 HB3 -0.15 0.11 -0.26 -0.04 2.98 2.64 2d97A1 TYR 15 HD2 -0.19 0.14 -0.70 -0.04 7.15 6.36 2d97A1 TYR 15 HE2 -0.08 0.03 -0.27 -0.04 6.85 6.50 2d97A1 SER 16 H -0.22 0.58 0.27 -0.55 8.46 8.55 2d97A1 SER 16 HA -0.33 0.22 0.88 -0.75 4.49 4.52 2d97A1 SER 16 HB2 -0.49 -0.01 -0.13 -0.04 3.95 3.28 2d97A1 SER 16 HB3 -0.27 -0.04 -0.05 -0.04 3.93 3.53 2d97A1 TYR 17 H -0.01 0.71 0.31 -0.55 8.29 8.75 2d97A1 TYR 17 HA -0.21 0.20 1.03 -0.75 4.56 4.84 2d97A1 TYR 17 HB2 -1.11 -0.01 -0.12 -0.04 3.06 1.78 2d97A1 TYR 17 HB3 -0.30 0.08 0.03 -0.04 2.98 2.75 2d97A1 TYR 17 HD2 -0.13 0.13 -0.38 -0.04 7.15 6.72 2d97A1 TYR 17 HE2 -0.07 0.05 -0.16 -0.04 6.85 6.63 2d97A1 TRP 18 H 0.26 0.67 0.31 -0.55 7.97 8.66 2d97A1 TRP 18 HA -0.32 0.09 0.90 -0.75 4.62 4.53 2d97A1 TRP 18 HB2 -0.05 0.01 -0.15 -0.04 3.23 2.99 2d97A1 TRP 18 HB3 0.02 0.03 0.01 -0.04 3.23 3.25 2d97A1 TRP 18 HD1 -0.05 -0.01 -0.01 -0.04 7.22 7.11 2d97A1 TRP 18 HE1 0.00 -0.02 -0.06 -0.04 10.20 10.08 2d97A1 TRP 18 HE3 0.04 -0.12 -0.35 -0.04 7.59 7.12 2d97A1 TRP 18 HZ2 0.05 -0.00 -0.12 -0.04 7.44 7.33 2d97A1 TRP 18 HZ3 0.05 -0.04 -0.40 -0.04 7.13 6.70 2d97A1 TRP 18 HH2 0.08 -0.01 -0.14 -0.04 7.19 7.09 2d97A1 ASN 19 H -1.19 0.29 0.25 -0.55 8.53 7.34 2d97A1 ASN 19 HA -0.68 0.27 0.85 -0.75 4.76 4.45 2d97A1 ASN 19 HB2 -0.25 0.06 0.17 -0.04 2.88 2.82 2d97A1 ASN 19 HB3 -0.23 0.04 -0.11 -0.04 2.79 2.44 2d97A1 ASN 19 HD21 -0.25 0.02 -0.04 -0.04 7.03 6.72 2d97A1 ASN 19 HD22 -0.23 0.03 -0.11 -0.04 7.74 7.38 2d97A1 ASP 20 H -0.48 0.50 0.32 -0.55 8.40 8.19 2d97A1 ASP 20 HA -0.53 0.17 0.64 -0.75 4.63 4.15 2d97A1 ASP 20 HB2 0.04 0.03 0.24 -0.04 2.71 2.98 2d97A1 ASP 20 HB3 0.02 0.05 0.16 -0.04 2.70 2.89 2d97A1 GLY 21 H -0.34 0.11 -0.34 -0.55 8.43 7.32 2d97A1 GLY 21 HA2 -0.20 0.02 0.28 -0.51 4.01 3.60 2d97A1 GLY 21 HA3 -0.21 0.21 0.83 -0.51 4.01 4.33 2d97A1 HIS 22 H -0.11 -0.03 -0.18 -0.55 8.41 7.54 2d97A1 HIS 22 HA -0.06 0.11 0.66 -0.75 4.63 4.59 2d97A1 HIS 22 HB2 -0.20 -0.19 0.16 -0.04 3.26 2.98 2d97A1 HIS 22 HB3 -0.14 0.20 -0.06 -0.04 3.20 3.16 2d97A1 HIS 22 HD2 0.01 -0.08 0.05 -0.04 6.97 6.90 2d97A1 HIS 22 HE1 0.11 -0.01 -0.00 -0.04 7.75 7.80 2d97A1 GLY 23 H 0.06 0.11 0.13 -0.55 8.43 8.17 2d97A1 GLY 23 HA2 -0.02 0.10 0.50 -0.51 4.01 4.08 2d97A1 GLY 23 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 2d97A1 GLY 24 H 0.01 0.11 0.14 -0.55 8.43 8.15 2d97A1 GLY 24 HA2 0.03 -0.01 0.34 -0.51 4.01 3.85 2d97A1 GLY 24 HA3 0.05 0.47 0.63 -0.51 4.01 4.65 2d97A1 VAL 25 H -0.02 0.07 -0.09 -0.55 8.24 7.65 2d97A1 VAL 25 HA -0.03 0.26 1.05 -0.75 4.13 4.65 2d97A1 VAL 25 HB -0.07 -0.02 -0.05 -0.04 2.12 1.94 2d97A1 VAL 25 HG13 -0.62 -0.00 -0.30 -0.04 0.97 0.00 2d97A1 VAL 25 HG23 -0.26 0.02 -0.32 -0.04 0.95 0.35 2d97A1 THR 26 H -0.02 0.57 0.20 -0.55 8.28 8.47 2d97A1 THR 26 HA -0.03 0.17 0.89 -0.75 4.39 4.68 2d97A1 THR 26 HB -0.01 -0.02 0.23 -0.04 4.32 4.48 2d97A1 THR 26 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.03 2d97A1 TYR 27 H -0.11 0.29 0.09 -0.55 8.29 8.01 2d97A1 TYR 27 HA -0.20 0.24 1.03 -0.75 4.56 4.88 2d97A1 TYR 27 HB2 -1.00 -0.06 -0.11 -0.04 3.06 1.85 2d97A1 TYR 27 HB3 -1.15 0.09 0.03 -0.04 2.98 1.91 2d97A1 TYR 27 HD2 -0.27 -0.04 -0.28 -0.04 7.15 6.51 2d97A1 TYR 27 HE2 -0.37 -0.02 -0.34 -0.04 6.85 6.09 2d97A1 THR 28 H -0.59 0.79 0.39 -0.55 8.28 8.33 2d97A1 THR 28 HA -0.17 0.14 1.13 -0.75 4.39 4.74 2d97A1 THR 28 HB -0.16 -0.09 0.06 -0.04 4.32 4.09 2d97A1 THR 28 HG23 -0.09 0.08 -0.15 -0.04 1.22 1.02 2d97A1 ASN 29 H -0.13 0.19 0.14 -0.55 8.53 8.18 2d97A1 ASN 29 HA -0.11 0.13 0.81 -0.75 4.76 4.83 2d97A1 ASN 29 HB2 -0.14 -0.06 0.11 -0.04 2.88 2.75 2d97A1 ASN 29 HB3 -0.08 0.14 -0.03 -0.04 2.79 2.77 2d97A1 ASN 29 HD21 -1.52 -0.03 -0.17 -0.04 7.03 5.27 2d97A1 ASN 29 HD22 -0.55 -0.03 -0.08 -0.04 7.74 7.04 2d97A1 GLY 30 H -0.03 0.79 0.17 -0.55 8.43 8.81 2d97A1 GLY 30 HA2 -0.04 0.13 0.79 -0.51 4.01 4.39 2d97A1 GLY 30 HA3 -0.04 -0.06 0.20 -0.51 4.01 3.60 2d97A1 PRO 31 HA 0.02 0.06 0.47 -0.51 4.44 4.47 2d97A1 PRO 31 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2d97A1 PRO 31 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 2d97A1 PRO 31 HG2 -0.01 -0.00 0.03 -0.04 2.03 2.00 2d97A1 PRO 31 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2d97A1 PRO 31 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 2d97A1 PRO 31 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 2d97A1 GLY 32 H 0.06 0.04 0.21 -0.55 8.43 8.20 2d97A1 GLY 32 HA2 0.16 0.10 0.45 -0.51 4.01 4.21 2d97A1 GLY 32 HA3 0.06 -0.08 0.47 -0.51 4.01 3.95 2d97A1 GLY 33 H -0.15 0.06 0.24 -0.55 8.43 8.03 2d97A1 GLY 33 HA2 -0.56 0.24 0.74 -0.51 4.01 3.93 2d97A1 GLY 33 HA3 -0.90 0.11 0.51 -0.51 4.01 3.22 2d97A1 GLN 34 H -0.06 0.53 -0.44 -0.55 8.47 7.96 2d97A1 GLN 34 HA -0.08 0.32 1.04 -0.75 4.36 4.88 2d97A1 GLN 34 HB2 -0.05 -0.07 0.06 -0.04 2.15 2.04 2d97A1 GLN 34 HB3 -0.04 -0.05 -0.03 -0.04 2.02 1.86 2d97A1 GLN 34 HG2 -0.14 0.12 -0.02 -0.04 2.40 2.32 2d97A1 GLN 34 HG3 -0.07 -0.08 -0.07 -0.04 2.39 2.12 2d97A1 GLN 34 HE21 -0.08 -0.02 -0.15 -0.04 6.97 6.68 2d97A1 GLN 34 HE22 -0.08 -0.04 -0.10 -0.04 7.69 7.43 2d97A1 PHE 35 H -0.29 0.59 0.47 -0.55 8.34 8.56 2d97A1 PHE 35 HA -0.23 0.20 0.77 -0.75 4.62 4.61 2d97A1 PHE 35 HB2 -0.49 0.01 0.04 -0.04 3.15 2.67 2d97A1 PHE 35 HB3 -0.11 0.07 -0.14 -0.04 3.06 2.85 2d97A1 PHE 35 HD2 -0.11 0.07 -0.20 -0.04 7.28 6.99 2d97A1 PHE 35 HE2 0.09 0.00 0.01 -0.04 7.38 7.45 2d97A1 PHE 35 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.28 2d97A1 SER 36 H -0.22 0.73 0.41 -0.55 8.46 8.82 2d97A1 SER 36 HA -0.14 0.18 1.07 -0.75 4.49 4.85 2d97A1 SER 36 HB2 -0.11 -0.02 0.08 -0.04 3.95 3.86 2d97A1 SER 36 HB3 -0.06 0.03 0.09 -0.04 3.93 3.94 2d97A1 VAL 37 H 0.11 0.60 0.32 -0.55 8.24 8.72 2d97A1 VAL 37 HA 0.00 0.40 1.10 -0.75 4.13 4.88 2d97A1 VAL 37 HB 0.38 -0.04 -0.03 -0.04 2.12 2.39 2d97A1 VAL 37 HG13 0.01 -0.00 -0.29 -0.04 0.97 0.64 2d97A1 VAL 37 HG23 0.28 0.00 -0.28 -0.04 0.95 0.91 2d97A1 ASN 38 H 0.08 0.59 0.30 -0.55 8.53 8.96 2d97A1 ASN 38 HA 0.16 0.18 1.10 -0.75 4.76 5.44 2d97A1 ASN 38 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 2d97A1 ASN 38 HB3 0.02 -0.03 0.15 -0.04 2.79 2.89 2d97A1 ASN 38 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 2d97A1 ASN 38 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 2d97A1 TRP 39 H -0.01 0.76 0.34 -0.55 7.97 8.51 2d97A1 TRP 39 HA -0.08 0.40 1.20 -0.75 4.62 5.39 2d97A1 TRP 39 HB2 -0.09 0.06 -0.11 -0.04 3.23 3.04 2d97A1 TRP 39 HB3 -0.26 -0.08 -0.29 -0.04 3.23 2.55 2d97A1 TRP 39 HD1 0.17 0.17 -0.32 -0.04 7.22 7.20 2d97A1 TRP 39 HE1 0.19 0.03 -0.53 -0.04 10.20 9.85 2d97A1 TRP 39 HE3 0.11 -0.09 -0.53 -0.04 7.59 7.04 2d97A1 TRP 39 HZ2 0.14 0.06 -0.21 -0.04 7.44 7.39 2d97A1 TRP 39 HZ3 0.22 0.04 -0.39 -0.04 7.13 6.96 2d97A1 TRP 39 HH2 0.19 0.01 -0.26 -0.04 7.19 7.09 2d97A1 SER 40 H 0.13 0.81 0.29 -0.55 8.46 9.14 2d97A1 SER 40 HA -0.04 0.03 0.99 -0.75 4.49 4.71 2d97A1 SER 40 HB2 0.02 -0.01 0.17 -0.04 3.95 4.08 2d97A1 SER 40 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2d97A1 ASN 41 H 0.07 0.10 0.03 -0.55 8.53 8.19 2d97A1 ASN 41 HA 0.11 0.04 0.26 -0.75 4.76 4.42 2d97A1 ASN 41 HB2 0.04 0.09 -0.04 -0.04 2.88 2.93 2d97A1 ASN 41 HB3 0.05 0.00 0.12 -0.04 2.79 2.93 2d97A1 ASN 41 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2d97A1 ASN 41 HD22 0.02 0.04 -0.20 -0.04 7.74 7.56 2d97A1 SER 42 H 0.31 0.37 -0.02 -0.55 8.46 8.57 2d97A1 SER 42 HA 0.02 0.48 0.51 -0.75 4.49 4.76 2d97A1 SER 42 HB2 0.07 -0.14 -0.15 -0.04 3.95 3.69 2d97A1 SER 42 HB3 0.23 -0.10 -0.23 -0.04 3.93 3.78 2d97A1 GLY 43 H -0.10 0.09 -0.11 -0.55 8.43 7.75 2d97A1 GLY 43 HA2 -1.88 0.21 0.80 -0.51 4.01 2.63 2d97A1 GLY 43 HA3 -0.48 -0.14 0.40 -0.51 4.01 3.28 2d97A1 ASN 44 H -0.10 0.01 0.23 -0.55 8.53 8.12 2d97A1 ASN 44 HA 0.02 0.45 0.99 -0.75 4.76 5.47 2d97A1 ASN 44 HB2 0.28 0.03 0.08 -0.04 2.88 3.23 2d97A1 ASN 44 HB3 0.29 -0.13 0.16 -0.04 2.79 3.07 2d97A1 ASN 44 HD21 0.25 0.01 -0.12 -0.04 7.03 7.13 2d97A1 ASN 44 HD22 0.42 -0.04 -0.06 -0.04 7.74 8.01 2d97A1 PHE 45 H -0.18 0.63 0.30 -0.55 8.34 8.54 2d97A1 PHE 45 HA 0.15 0.13 0.69 -0.75 4.62 4.83 2d97A1 PHE 45 HB2 0.08 0.08 0.10 -0.04 3.15 3.37 2d97A1 PHE 45 HB3 -0.09 -0.06 -0.22 -0.04 3.06 2.66 2d97A1 PHE 45 HD2 -0.08 0.05 -0.36 -0.04 7.28 6.84 2d97A1 PHE 45 HE2 -0.84 0.03 -0.29 -0.04 7.38 6.23 2d97A1 PHE 45 HZ -2.53 0.01 -0.40 -0.04 7.32 4.37 2d97A1 VAL 46 H 0.49 0.66 0.29 -0.55 8.24 9.14 2d97A1 VAL 46 HA -0.03 0.25 0.80 -0.75 4.13 4.39 2d97A1 VAL 46 HB 0.17 -0.06 -0.03 -0.04 2.12 2.16 2d97A1 VAL 46 HG13 -0.23 -0.00 -0.29 -0.04 0.97 0.41 2d97A1 VAL 46 HG23 -0.04 -0.02 -0.31 -0.04 0.95 0.54 2d97A1 GLY 47 H 0.17 0.54 0.26 -0.55 8.43 8.85 2d97A1 GLY 47 HA2 0.03 0.42 0.97 -0.51 4.01 4.92 2d97A1 GLY 47 HA3 0.08 -0.04 0.37 -0.51 4.01 3.90 2d97A1 GLY 48 H -0.20 0.53 0.33 -0.55 8.43 8.54 2d97A1 GLY 48 HA2 -1.87 0.02 0.41 -0.51 4.01 2.06 2d97A1 GLY 48 HA3 -0.44 0.23 0.58 -0.51 4.01 3.88 2d97A1 LYS 49 H -0.27 0.31 0.30 -0.55 8.42 8.21 2d97A1 LYS 49 HA -0.07 0.29 1.16 -0.75 4.32 4.95 2d97A1 LYS 49 HB2 0.10 0.00 0.08 -0.04 1.87 2.02 2d97A1 LYS 49 HB3 -0.13 0.01 0.04 -0.04 1.79 1.67 2d97A1 LYS 49 HG2 0.06 0.14 -0.10 -0.04 1.46 1.52 2d97A1 LYS 49 HG3 0.02 -0.14 -0.24 -0.04 1.46 1.06 2d97A1 LYS 49 HD2 0.09 -0.01 -0.51 -0.04 1.69 1.21 2d97A1 LYS 49 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 2d97A1 LYS 49 HE2 0.09 0.11 -0.03 -0.04 2.99 3.11 2d97A1 LYS 49 HE3 0.03 -0.18 -0.06 -0.04 2.99 2.73 2d97A1 GLY 50 H -0.04 0.78 0.29 -0.55 8.43 8.92 2d97A1 GLY 50 HA2 -0.87 -0.01 0.52 -0.51 4.01 3.15 2d97A1 GLY 50 HA3 0.09 0.11 0.71 -0.51 4.01 4.41 2d97A1 TRP 51 H 0.54 0.82 0.37 -0.55 7.97 9.16 2d97A1 TRP 51 HA 0.16 0.14 1.01 -0.75 4.62 5.18 2d97A1 TRP 51 HB2 0.10 -0.07 -0.01 -0.04 3.23 3.21 2d97A1 TRP 51 HB3 0.05 0.16 -0.06 -0.04 3.23 3.33 2d97A1 TRP 51 HD1 0.03 0.04 0.02 -0.04 7.22 7.26 2d97A1 TRP 51 HE1 0.06 -0.01 0.01 -0.04 10.20 10.22 2d97A1 TRP 51 HE3 0.18 0.24 0.12 -0.04 7.59 8.09 2d97A1 TRP 51 HZ2 0.30 -0.14 0.02 -0.04 7.44 7.59 2d97A1 TRP 51 HZ3 0.17 -0.00 0.00 -0.04 7.13 7.26 2d97A1 TRP 51 HH2 0.19 0.11 0.06 -0.04 7.19 7.52 2d97A1 GLN 52 H 0.13 0.32 0.01 -0.55 8.47 8.39 2d97A1 GLN 52 HA -0.16 0.01 0.58 -0.75 4.36 4.04 2d97A1 GLN 52 HB2 -1.37 -0.01 -0.11 -0.04 2.15 0.63 2d97A1 GLN 52 HB3 -0.26 0.03 0.11 -0.04 2.02 1.85 2d97A1 GLN 52 HG2 -0.36 -0.00 -0.03 -0.04 2.40 1.97 2d97A1 GLN 52 HG3 -0.18 0.06 -0.18 -0.04 2.39 2.05 2d97A1 GLN 52 HE21 -0.13 -0.11 0.03 -0.04 6.97 6.73 2d97A1 GLN 52 HE22 -0.33 0.04 -0.01 -0.04 7.69 7.35 2d97A1 PRO 53 HA -0.03 0.02 0.03 -0.51 4.44 3.94 2d97A1 PRO 53 HB2 -0.02 0.21 -0.06 -0.04 2.28 2.37 2d97A1 PRO 53 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.94 2d97A1 PRO 53 HG2 -0.00 0.04 -0.06 -0.04 2.03 1.97 2d97A1 PRO 53 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 2d97A1 PRO 53 HD2 0.02 0.05 0.33 -0.04 3.68 4.04 2d97A1 PRO 53 HD3 -0.02 0.07 0.13 -0.04 3.65 3.79 2d97A1 GLY 54 H 0.05 0.65 0.02 -0.55 8.43 8.61 2d97A1 GLY 54 HA2 0.11 0.07 0.60 -0.51 4.01 4.28 2d97A1 GLY 54 HA3 0.13 0.04 0.28 -0.51 4.01 3.95 2d97A1 THR 55 H -0.02 0.11 0.17 -0.55 8.28 7.98 2d97A1 THR 55 HA -0.03 0.31 0.89 -0.75 4.39 4.80 2d97A1 THR 55 HB -0.04 -0.04 0.12 -0.04 4.32 4.32 2d97A1 THR 55 HG23 -0.08 0.06 -0.15 -0.04 1.22 1.01 2d97A1 LYS 56 H -0.03 0.21 0.11 -0.55 8.42 8.16 2d97A1 LYS 56 HA 0.14 0.23 0.68 -0.75 4.32 4.62 2d97A1 LYS 56 HB2 -0.03 0.00 0.06 -0.04 1.87 1.86 2d97A1 LYS 56 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2d97A1 LYS 56 HG2 -0.43 0.05 -0.11 -0.04 1.46 0.93 2d97A1 LYS 56 HG3 -0.14 -0.06 -0.09 -0.04 1.46 1.13 2d97A1 LYS 56 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 2d97A1 LYS 56 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.46 2d97A1 LYS 56 HE2 -0.23 -0.02 -0.10 -0.04 2.99 2.60 2d97A1 LYS 56 HE3 -0.12 -0.10 0.01 -0.04 2.99 2.73 2d97A1 ASN 57 H 0.00 -0.00 -0.28 -0.55 8.53 7.71 2d97A1 ASN 57 HA -0.01 0.13 0.73 -0.75 4.76 4.86 2d97A1 ASN 57 HB2 -0.03 0.01 0.13 -0.04 2.88 2.95 2d97A1 ASN 57 HB3 -0.01 0.08 -0.14 -0.04 2.79 2.68 2d97A1 ASN 57 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 2d97A1 ASN 57 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.67 2d97A1 LYS 58 H -0.03 0.11 -0.14 -0.55 8.42 7.81 2d97A1 LYS 58 HA -0.14 0.10 0.41 -0.75 4.32 3.94 2d97A1 LYS 58 HB2 -0.22 -0.09 0.09 -0.04 1.87 1.62 2d97A1 LYS 58 HB3 -0.17 0.02 0.03 -0.04 1.79 1.64 2d97A1 LYS 58 HG2 -0.40 0.10 -0.31 -0.04 1.46 0.81 2d97A1 LYS 58 HG3 -0.46 0.01 0.03 -0.04 1.46 0.99 2d97A1 LYS 58 HD2 -0.84 -0.00 -0.06 -0.04 1.69 0.75 2d97A1 LYS 58 HD3 -2.27 0.07 -0.03 -0.04 1.68 -0.60 2d97A1 LYS 58 HE2 -0.40 -0.22 0.06 -0.04 2.99 2.40 2d97A1 LYS 58 HE3 -0.88 0.07 0.03 -0.04 2.99 2.17 2d97A1 VAL 59 H -0.11 0.21 0.21 -0.55 8.24 8.00 2d97A1 VAL 59 HA -0.04 0.12 0.89 -0.75 4.13 4.34 2d97A1 VAL 59 HB -0.02 0.00 0.20 -0.04 2.12 2.26 2d97A1 VAL 59 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2d97A1 VAL 59 HG23 -0.03 0.01 0.00 -0.04 0.95 0.89 2d97A1 ILE 60 H 0.03 0.68 0.29 -0.55 8.25 8.70 2d97A1 ILE 60 HA 0.13 0.26 0.96 -0.75 4.18 4.77 2d97A1 ILE 60 HB 0.14 -0.05 0.12 -0.04 1.89 2.07 2d97A1 ILE 60 HG12 -0.18 0.05 -0.14 -0.04 1.49 1.18 2d97A1 ILE 60 HG13 -0.06 -0.07 -0.26 -0.04 1.21 0.77 2d97A1 ILE 60 HG23 0.42 0.03 -0.15 -0.04 0.93 1.19 2d97A1 ILE 60 HD13 0.18 -0.00 -0.09 -0.04 0.88 0.93 2d97A1 ASN 61 H 0.29 0.62 0.29 -0.55 8.53 9.18 2d97A1 ASN 61 HA 0.21 0.26 1.13 -0.75 4.76 5.61 2d97A1 ASN 61 HB2 0.17 -0.06 0.14 -0.04 2.88 3.09 2d97A1 ASN 61 HB3 0.09 0.04 0.07 -0.04 2.79 2.95 2d97A1 ASN 61 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.00 2d97A1 ASN 61 HD22 0.13 -0.04 0.04 -0.04 7.74 7.83 2d97A1 PHE 62 H -0.02 0.65 0.44 -0.55 8.34 8.85 2d97A1 PHE 62 HA 0.07 0.41 0.85 -0.75 4.62 5.20 2d97A1 PHE 62 HB2 0.07 0.02 0.01 -0.04 3.15 3.21 2d97A1 PHE 62 HB3 0.13 0.01 -0.20 -0.04 3.06 2.95 2d97A1 PHE 62 HD2 0.07 0.03 -0.33 -0.04 7.28 7.01 2d97A1 PHE 62 HE2 0.06 0.03 -0.44 -0.04 7.38 6.99 2d97A1 PHE 62 HZ 0.08 0.07 -0.30 -0.04 7.32 7.13 2d97A1 SER 63 H 0.10 0.46 0.40 -0.55 8.46 8.87 2d97A1 SER 63 HA -0.14 0.14 0.83 -0.75 4.49 4.57 2d97A1 SER 63 HB2 -0.05 -0.01 0.18 -0.04 3.95 4.03 2d97A1 SER 63 HB3 -0.10 0.03 0.03 -0.04 3.93 3.85 2d97A1 GLY 64 H 0.00 0.32 0.35 -0.55 8.43 8.56 2d97A1 GLY 64 HA2 -0.00 -0.06 0.39 -0.51 4.01 3.83 2d97A1 GLY 64 HA3 0.01 0.34 0.96 -0.51 4.01 4.82 2d97A1 SER 65 H 0.03 0.48 0.41 -0.55 8.46 8.83 2d97A1 SER 65 HA 0.08 0.16 0.98 -0.75 4.49 4.96 2d97A1 SER 65 HB2 0.03 0.02 0.01 -0.04 3.95 3.97 2d97A1 SER 65 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2d97A1 TYR 66 H 0.18 0.24 0.12 -0.55 8.29 8.28 2d97A1 TYR 66 HA 0.12 0.16 0.98 -0.75 4.56 5.06 2d97A1 TYR 66 HB2 0.13 0.02 -0.17 -0.04 3.06 2.99 2d97A1 TYR 66 HB3 0.10 -0.02 0.09 -0.04 2.98 3.11 2d97A1 TYR 66 HD2 0.17 -0.03 -0.06 -0.04 7.15 7.20 2d97A1 TYR 66 HE2 0.22 -0.05 -0.23 -0.04 6.85 6.75 2d97A1 ASN 67 H -0.09 0.71 0.22 -0.55 8.53 8.82 2d97A1 ASN 67 HA -0.19 0.23 0.98 -0.75 4.76 5.03 2d97A1 ASN 67 HB2 -0.07 -0.06 -0.12 -0.04 2.88 2.59 2d97A1 ASN 67 HB3 -0.14 -0.07 0.22 -0.04 2.79 2.76 2d97A1 ASN 67 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.91 2d97A1 ASN 67 HD22 -0.05 -0.04 -0.02 -0.04 7.74 7.60 2d97A1 PRO 68 HA -0.26 0.09 0.82 -0.51 4.44 4.58 2d97A1 PRO 68 HB2 0.14 0.18 -0.03 -0.04 2.28 2.53 2d97A1 PRO 68 HB3 0.04 0.01 -0.01 -0.04 2.02 2.02 2d97A1 PRO 68 HG2 -0.07 -0.04 0.02 -0.04 2.03 1.91 2d97A1 PRO 68 HG3 -0.17 0.03 -0.14 -0.04 2.03 1.71 2d97A1 PRO 68 HD2 -0.33 0.14 0.09 -0.04 3.68 3.54 2d97A1 PRO 68 HD3 -1.46 0.08 -0.25 -0.04 3.65 1.98 2d97A1 ASN 69 H -0.09 0.74 0.25 -0.55 8.53 8.87 2d97A1 ASN 69 HA -0.02 0.09 0.77 -0.75 4.76 4.84 2d97A1 ASN 69 HB2 -0.14 -0.01 0.10 -0.04 2.88 2.78 2d97A1 ASN 69 HB3 -0.05 -0.05 0.14 -0.04 2.79 2.79 2d97A1 ASN 69 HD21 -0.08 -0.03 -0.06 -0.04 7.03 6.82 2d97A1 ASN 69 HD22 -0.05 -0.02 0.07 -0.04 7.74 7.70 2d97A1 GLY 70 H 0.09 0.18 -0.08 -0.55 8.43 8.08 2d97A1 GLY 70 HA2 0.11 -0.01 0.28 -0.51 4.01 3.88 2d97A1 GLY 70 HA3 0.14 0.19 0.89 -0.51 4.01 4.72 2d97A1 ASN 71 H 0.14 0.15 0.08 -0.55 8.53 8.36 2d97A1 ASN 71 HA 0.21 0.14 0.46 -0.75 4.76 4.82 2d97A1 ASN 71 HB2 0.11 0.06 0.03 -0.04 2.88 3.03 2d97A1 ASN 71 HB3 0.09 0.02 -0.06 -0.04 2.79 2.80 2d97A1 ASN 71 HD21 -0.31 -0.02 -0.04 -0.04 7.03 6.62 2d97A1 ASN 71 HD22 -0.27 0.03 -0.06 -0.04 7.74 7.39 2d97A1 SER 72 H 0.24 0.35 0.29 -0.55 8.46 8.80 2d97A1 SER 72 HA 0.11 0.11 0.23 -0.75 4.49 4.19 2d97A1 SER 72 HB2 0.47 0.10 0.00 -0.04 3.95 4.48 2d97A1 SER 72 HB3 0.38 -0.06 -0.10 -0.04 3.93 4.11 2d97A1 LEU 74 HA -0.08 0.08 0.43 -0.75 4.35 4.03 2d97A1 LEU 74 HB2 -0.91 -0.05 0.01 -0.04 1.64 0.65 2d97A1 LEU 74 HB3 -0.44 -0.05 0.11 -0.04 1.64 1.22 2d97A1 LEU 74 HG -0.21 -0.04 -0.29 -0.04 1.64 1.06 2d97A1 LEU 74 HD13 -0.01 0.03 -0.18 -0.04 0.93 0.73 2d97A1 LEU 74 HD23 -0.01 0.02 -0.13 -0.04 0.89 0.72 2d97A1 SER 75 H 0.02 0.57 0.32 -0.55 8.46 8.83 2d97A1 SER 75 HA -0.04 0.02 0.72 -0.75 4.49 4.44 2d97A1 SER 75 HB2 0.19 0.01 -0.40 -0.04 3.95 3.71 2d97A1 SER 75 HB3 0.16 0.06 -0.22 -0.04 3.93 3.89 2d97A1 VAL 76 H 0.04 0.54 0.34 -0.55 8.24 8.61 2d97A1 VAL 76 HA 0.11 0.19 0.74 -0.75 4.13 4.42 2d97A1 VAL 76 HB 0.08 -0.09 0.18 -0.04 2.12 2.25 2d97A1 VAL 76 HG13 0.20 -0.00 -0.15 -0.04 0.97 0.98 2d97A1 VAL 76 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.92 2d97A1 TYR 77 H 0.17 0.92 0.42 -0.55 8.29 9.25 2d97A1 TYR 77 HA -0.46 0.32 0.95 -0.75 4.56 4.61 2d97A1 TYR 77 HB2 -0.07 0.02 -0.24 -0.04 3.06 2.73 2d97A1 TYR 77 HB3 0.00 -0.04 -0.06 -0.04 2.98 2.83 2d97A1 TYR 77 HD2 -0.63 0.06 -0.15 -0.04 7.15 6.38 2d97A1 TYR 77 HE2 -0.27 -0.01 -0.19 -0.04 6.85 6.34 2d97A1 GLY 78 H -1.38 0.54 0.29 -0.55 8.43 7.33 2d97A1 GLY 78 HA2 -0.75 0.05 0.47 -0.51 4.01 3.27 2d97A1 GLY 78 HA3 -0.77 0.06 0.39 -0.51 4.01 3.18 2d97A1 TRP 79 H -0.35 0.48 0.23 -0.55 7.97 7.77 2d97A1 TRP 79 HA -0.43 0.43 1.12 -0.75 4.62 4.99 2d97A1 TRP 79 HB2 -0.61 -0.14 0.03 -0.04 3.23 2.46 2d97A1 TRP 79 HB3 -0.42 0.06 0.12 -0.04 3.23 2.94 2d97A1 TRP 79 HD1 -1.79 -0.04 -0.24 -0.04 7.22 5.11 2d97A1 TRP 79 HE1 -0.36 0.03 -0.18 -0.04 10.20 9.65 2d97A1 TRP 79 HE3 -0.49 0.08 -0.14 -0.04 7.59 7.00 2d97A1 TRP 79 HZ2 -0.19 0.06 -0.14 -0.04 7.44 7.13 2d97A1 TRP 79 HZ3 -1.49 0.04 -0.14 -0.04 7.13 5.50 2d97A1 TRP 79 HH2 -0.68 0.23 0.01 -0.04 7.19 6.71 2d97A1 SER 80 H 0.05 0.46 0.41 -0.55 8.46 8.84 2d97A1 SER 80 HA -0.03 0.20 0.59 -0.75 4.49 4.49 2d97A1 SER 80 HB2 -0.05 0.05 -0.52 -0.04 3.95 3.39 2d97A1 SER 80 HB3 -0.03 -0.00 -0.28 -0.04 3.93 3.57 2d97A1 ARG 81 H -0.04 0.62 0.17 -0.55 8.46 8.65 2d97A1 ARG 81 HA -0.04 0.07 0.76 -0.75 4.34 4.37 2d97A1 ARG 81 HB2 -0.06 0.04 -0.01 -0.04 1.90 1.83 2d97A1 ARG 81 HB3 -0.06 -0.05 0.00 -0.04 1.80 1.65 2d97A1 ARG 81 HG2 -0.12 -0.00 -0.18 -0.04 1.67 1.32 2d97A1 ARG 81 HG3 -0.09 0.02 -0.30 -0.04 1.67 1.26 2d97A1 ARG 81 HD2 -0.09 0.03 -0.08 -0.04 3.22 3.04 2d97A1 ARG 81 HD3 -0.11 -0.01 -0.07 -0.04 3.22 2.99 2d97A1 ASN 82 H -0.02 0.08 -0.14 -0.55 8.53 7.91 2d97A1 ASN 82 HA -0.01 -0.02 0.32 -0.75 4.76 4.30 2d97A1 ASN 82 HB2 -0.02 0.02 -0.20 -0.04 2.88 2.64 2d97A1 ASN 82 HB3 -0.01 0.05 0.17 -0.04 2.79 2.95 2d97A1 ASN 82 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 2d97A1 ASN 82 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.67 2d97A1 PRO 83 HA 0.01 -0.04 0.29 -0.51 4.44 4.18 2d97A1 PRO 83 HB2 0.02 0.14 -0.17 -0.04 2.28 2.22 2d97A1 PRO 83 HB3 0.03 0.03 -0.03 -0.04 2.02 2.00 2d97A1 PRO 83 HG2 0.01 -0.04 -0.22 -0.04 2.03 1.73 2d97A1 PRO 83 HG3 0.05 0.12 -0.23 -0.04 2.03 1.92 2d97A1 PRO 83 HD2 -0.00 0.10 -0.09 -0.04 3.68 3.65 2d97A1 PRO 83 HD3 0.01 0.10 -0.03 -0.04 3.65 3.69 2d97A1 LEU 84 H 0.02 0.15 0.10 -0.55 8.37 8.10 2d97A1 LEU 84 HA 0.00 0.33 0.71 -0.75 4.35 4.64 2d97A1 LEU 84 HB2 -0.01 -0.08 0.15 -0.04 1.64 1.66 2d97A1 LEU 84 HB3 0.08 0.03 0.21 -0.04 1.64 1.92 2d97A1 LEU 84 HG -0.02 0.01 -0.23 -0.04 1.64 1.37 2d97A1 LEU 84 HD13 -0.13 0.02 0.02 -0.04 0.93 0.80 2d97A1 LEU 84 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.73 2d97A1 ILE 85 H 0.00 0.47 0.32 -0.55 8.25 8.49 2d97A1 ILE 85 HA -0.14 0.19 0.93 -0.75 4.18 4.40 2d97A1 ILE 85 HB -0.15 -0.11 -0.03 -0.04 1.89 1.56 2d97A1 ILE 85 HG12 -0.09 -0.12 -0.83 -0.04 1.49 0.41 2d97A1 ILE 85 HG13 -0.16 0.15 -0.13 -0.04 1.21 1.04 2d97A1 ILE 85 HG23 -0.71 0.02 -0.27 -0.04 0.93 -0.08 2d97A1 ILE 85 HD13 -0.36 0.04 -0.04 -0.04 0.88 0.48 2d97A1 GLU 86 H -0.36 0.30 0.15 -0.55 8.60 8.15 2d97A1 GLU 86 HA -1.58 0.26 1.01 -0.75 4.29 3.22 2d97A1 GLU 86 HB2 -2.39 -0.07 -0.01 -0.04 2.09 -0.42 2d97A1 GLU 86 HB3 -0.45 0.03 0.10 -0.04 1.99 1.63 2d97A1 GLU 86 HG2 -0.91 0.04 -0.26 -0.04 2.34 1.17 2d97A1 GLU 86 HG3 -1.85 0.01 -0.02 -0.04 2.34 0.43 2d97A1 TYR 87 H -1.10 0.59 0.25 -0.55 8.29 7.48 2d97A1 TYR 87 HA -0.51 0.36 1.15 -0.75 4.56 4.80 2d97A1 TYR 87 HB2 0.09 0.03 -0.07 -0.04 3.06 3.07 2d97A1 TYR 87 HB3 -0.21 -0.04 -0.23 -0.04 2.98 2.45 2d97A1 TYR 87 HD2 0.07 0.02 -0.46 -0.04 7.15 6.74 2d97A1 TYR 87 HE2 0.03 0.02 -0.33 -0.04 6.85 6.53 2d97A1 TYR 88 H 0.06 0.56 0.29 -0.55 8.29 8.65 2d97A1 TYR 88 HA 0.04 0.37 0.99 -0.75 4.56 5.21 2d97A1 TYR 88 HB2 -0.31 -0.08 -0.01 -0.04 3.06 2.62 2d97A1 TYR 88 HB3 -0.00 -0.00 -0.10 -0.04 2.98 2.84 2d97A1 TYR 88 HD2 -0.83 0.08 -0.19 -0.04 7.15 6.17 2d97A1 TYR 88 HE2 -0.59 0.01 -0.22 -0.04 6.85 6.01 2d97A1 ILE 89 H 0.24 0.64 0.14 -0.55 8.25 8.72 2d97A1 ILE 89 HA 0.24 0.20 0.87 -0.75 4.18 4.74 2d97A1 ILE 89 HB -0.02 -0.09 0.22 -0.04 1.89 1.96 2d97A1 ILE 89 HG12 -0.28 0.04 -0.10 -0.04 1.49 1.11 2d97A1 ILE 89 HG13 0.25 -0.01 -0.42 -0.04 1.21 0.99 2d97A1 ILE 89 HG23 -0.48 -0.01 -0.11 -0.04 0.93 0.30 2d97A1 ILE 89 HD13 -0.53 -0.02 -0.11 -0.04 0.88 0.19 2d97A1 VAL 90 H 0.38 0.54 0.15 -0.55 8.24 8.76 2d97A1 VAL 90 HA 0.18 0.13 0.81 -0.75 4.13 4.50 2d97A1 VAL 90 HB 0.30 -0.13 0.20 -0.04 2.12 2.46 2d97A1 VAL 90 HG13 0.22 0.04 -0.15 -0.04 0.97 1.03 2d97A1 VAL 90 HG23 0.40 -0.01 -0.13 -0.04 0.95 1.17 2d97A1 GLU 91 H 0.04 0.55 0.52 -0.55 8.60 9.16 2d97A1 GLU 91 HA 0.13 0.04 0.70 -0.75 4.29 4.41 2d97A1 GLU 91 HB2 -0.08 0.10 0.03 -0.04 2.09 2.11 2d97A1 GLU 91 HB3 0.24 0.00 0.02 -0.04 1.99 2.20 2d97A1 GLU 91 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.26 2d97A1 GLU 91 HG3 -0.38 -0.05 -0.14 -0.04 2.34 1.73 2d97A1 ASN 92 H -0.02 0.56 0.30 -0.55 8.53 8.83 2d97A1 ASN 92 HA -0.43 0.00 0.60 -0.75 4.76 4.18 2d97A1 ASN 92 HB2 0.02 0.26 -0.21 -0.04 2.88 2.91 2d97A1 ASN 92 HB3 -0.23 0.00 -0.02 -0.04 2.79 2.50 2d97A1 ASN 92 HD21 0.27 -0.01 -0.08 -0.04 7.03 7.16 2d97A1 ASN 92 HD22 0.22 0.02 -0.26 -0.04 7.74 7.67 2d97A1 PHE 93 H -0.41 0.25 0.24 -0.55 8.34 7.87 2d97A1 PHE 93 HA 0.26 0.15 0.57 -0.75 4.62 4.84 2d97A1 PHE 93 HB2 0.06 0.22 0.27 -0.04 3.15 3.66 2d97A1 PHE 93 HB3 -0.03 0.12 0.04 -0.04 3.06 3.14 2d97A1 PHE 93 HD2 -0.05 0.00 -0.50 -0.04 7.28 6.69 2d97A1 PHE 93 HE2 0.06 -0.01 -0.25 -0.04 7.38 7.15 2d97A1 PHE 93 HZ 0.11 -0.02 -0.11 -0.04 7.32 7.26 2d97A1 GLY 94 H 0.43 0.65 0.28 -0.55 8.43 9.24 2d97A1 GLY 94 HA2 0.23 0.14 0.96 -0.51 4.01 4.83 2d97A1 GLY 94 HA3 0.20 0.07 0.30 -0.51 4.01 4.06 2d97A1 THR 95 H 0.21 0.17 0.05 -0.55 8.28 8.15 2d97A1 THR 95 HA 0.16 0.01 0.36 -0.75 4.39 4.17 2d97A1 THR 95 HB 0.18 0.16 -0.38 -0.04 4.32 4.24 2d97A1 THR 95 HG23 0.11 -0.00 -0.10 -0.04 1.22 1.19 2d97A1 TYR 96 H 0.27 0.73 -0.07 -0.55 8.29 8.66 2d97A1 TYR 96 HA -0.04 0.13 0.93 -0.75 4.56 4.82 2d97A1 TYR 96 HB2 -0.02 0.01 -0.13 -0.04 3.06 2.87 2d97A1 TYR 96 HB3 -0.02 -0.03 0.09 -0.04 2.98 2.98 2d97A1 TYR 96 HD2 -0.11 -0.03 -0.11 -0.04 7.15 6.85 2d97A1 TYR 96 HE2 -0.18 -0.01 -0.11 -0.04 6.85 6.52 2d97A1 ASN 97 H -0.49 0.15 0.02 -0.55 8.53 7.67 2d97A1 ASN 97 HA -1.84 0.17 0.44 -0.75 4.76 2.78 2d97A1 ASN 97 HB2 -0.35 0.05 0.04 -0.04 2.88 2.57 2d97A1 ASN 97 HB3 -0.54 -0.04 0.13 -0.04 2.79 2.30 2d97A1 ASN 97 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 2d97A1 ASN 97 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2d97A1 PRO 98 HA -0.66 0.09 0.26 -0.51 4.44 3.61 2d97A1 PRO 98 HB2 -0.82 0.03 -0.10 -0.04 2.28 1.35 2d97A1 PRO 98 HB3 -0.23 0.05 0.02 -0.04 2.02 1.82 2d97A1 PRO 98 HG2 -0.51 -0.05 -0.08 -0.04 2.03 1.36 2d97A1 PRO 98 HG3 -0.14 0.10 -0.04 -0.04 2.03 1.91 2d97A1 PRO 98 HD2 -1.27 0.01 0.19 -0.04 3.68 2.56 2d97A1 PRO 98 HD3 -0.69 0.36 0.27 -0.04 3.65 3.55 2d97A1 SER 99 H -0.94 0.03 -0.60 -0.55 8.46 6.40 2d97A1 SER 99 HA -1.64 0.18 0.41 -0.75 4.49 2.69 2d97A1 SER 99 HB2 -1.72 0.00 -0.09 -0.04 3.95 2.10 2d97A1 SER 99 HB3 -0.90 -0.02 -0.14 -0.04 3.93 2.83 2d97A1 THR 100 H -0.83 0.49 -0.35 -0.55 8.28 7.05 2d97A1 THR 100 HA -0.35 -0.06 0.33 -0.75 4.39 3.55 2d97A1 THR 100 HB -0.30 0.03 0.01 -0.04 4.32 4.03 2d97A1 THR 100 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.00 2d97A1 GLY 101 H -0.15 0.09 0.16 -0.55 8.43 7.98 2d97A1 GLY 101 HA2 -0.06 -0.06 0.36 -0.51 4.01 3.74 2d97A1 GLY 101 HA3 -0.08 0.12 0.56 -0.51 4.01 4.10 2d97A1 ALA 102 H -0.27 0.51 -0.40 -0.55 8.40 7.70 2d97A1 ALA 102 HA -0.02 0.08 0.60 -0.75 4.34 4.25 2d97A1 ALA 102 HB3 -0.17 0.02 -0.13 -0.04 1.41 1.09 2d97A1 THR 103 H 0.09 0.59 0.33 -0.55 8.28 8.74 2d97A1 THR 103 HA 0.08 0.06 0.72 -0.75 4.39 4.50 2d97A1 THR 103 HB 0.06 0.04 0.20 -0.04 4.32 4.57 2d97A1 THR 103 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 2d97A1 LYS 104 H 0.06 0.11 0.20 -0.55 8.42 8.24 2d97A1 LYS 104 HA -0.34 0.23 0.75 -0.75 4.32 4.21 2d97A1 LYS 104 HB2 -0.09 -0.01 0.10 -0.04 1.87 1.84 2d97A1 LYS 104 HB3 -0.07 -0.04 0.13 -0.04 1.79 1.77 2d97A1 LYS 104 HG2 -0.21 -0.08 -0.01 -0.04 1.46 1.12 2d97A1 LYS 104 HG3 -0.70 0.10 0.11 -0.04 1.46 0.93 2d97A1 LYS 104 HD2 -0.11 -0.02 -0.01 -0.04 1.69 1.51 2d97A1 LYS 104 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.52 2d97A1 LYS 104 HE2 -0.09 -0.03 -0.07 -0.04 2.99 2.75 2d97A1 LYS 104 HE3 -0.14 -0.01 0.04 -0.04 2.99 2.84 2d97A1 LEU 105 H -0.15 0.52 0.31 -0.55 8.37 8.50 2d97A1 LEU 105 HA -0.03 0.18 0.89 -0.75 4.35 4.63 2d97A1 LEU 105 HB2 -0.04 -0.03 -0.08 -0.04 1.64 1.45 2d97A1 LEU 105 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 2d97A1 LEU 105 HG -0.02 0.00 -0.06 -0.04 1.64 1.52 2d97A1 LEU 105 HD13 -0.00 -0.07 -0.31 -0.04 0.93 0.50 2d97A1 LEU 105 HD23 -0.08 0.03 -0.10 -0.04 0.89 0.71 2d97A1 GLY 106 H -0.11 0.28 0.26 -0.55 8.43 8.31 2d97A1 GLY 106 HA2 -0.03 0.03 0.29 -0.51 4.01 3.79 2d97A1 GLY 106 HA3 -0.01 0.15 0.61 -0.51 4.01 4.25 2d97A1 GLU 107 H 0.01 0.28 0.24 -0.55 8.60 8.58 2d97A1 GLU 107 HA 0.06 0.21 1.03 -0.75 4.29 4.83 2d97A1 GLU 107 HB2 0.02 -0.04 0.00 -0.04 2.09 2.04 2d97A1 GLU 107 HB3 0.06 0.00 0.07 -0.04 1.99 2.07 2d97A1 GLU 107 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 2d97A1 GLU 107 HG3 -0.01 -0.09 -0.52 -0.04 2.34 1.68 2d97A1 VAL 108 H 0.12 0.58 0.35 -0.55 8.24 8.74 2d97A1 VAL 108 HA -0.00 0.13 0.76 -0.75 4.13 4.27 2d97A1 VAL 108 HB -0.04 0.07 -0.17 -0.04 2.12 1.94 2d97A1 VAL 108 HG13 -0.08 -0.00 -0.13 -0.04 0.97 0.73 2d97A1 VAL 108 HG23 -0.21 0.03 -0.14 -0.04 0.95 0.59 2d97A1 THR 109 H -0.01 0.22 0.14 -0.55 8.28 8.07 2d97A1 THR 109 HA 0.12 0.23 0.96 -0.75 4.39 4.95 2d97A1 THR 109 HB 0.01 -0.01 0.15 -0.04 4.32 4.43 2d97A1 THR 109 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.00 2d97A1 SER 110 H 0.21 0.82 0.27 -0.55 8.46 9.22 2d97A1 SER 110 HA -0.03 0.08 0.76 -0.75 4.49 4.55 2d97A1 SER 110 HB2 -0.37 0.04 -0.27 -0.04 3.95 3.31 2d97A1 SER 110 HB3 -0.36 0.07 -0.11 -0.04 3.93 3.49 2d97A1 ASP 111 H 0.03 0.12 0.15 -0.55 8.40 8.15 2d97A1 ASP 111 HA 0.06 0.00 0.40 -0.75 4.63 4.34 2d97A1 ASP 111 HB2 0.23 0.10 -0.02 -0.04 2.71 2.97 2d97A1 ASP 111 HB3 0.13 0.11 0.29 -0.04 2.70 3.20 2d97A1 GLY 112 H 0.07 0.00 -0.21 -0.55 8.43 7.74 2d97A1 GLY 112 HA2 0.05 -0.04 0.27 -0.51 4.01 3.78 2d97A1 GLY 112 HA3 0.06 0.11 0.42 -0.51 4.01 4.09 2d97A1 SER 113 H 0.17 0.49 -0.21 -0.55 8.46 8.36 2d97A1 SER 113 HA 0.04 0.08 0.71 -0.75 4.49 4.57 2d97A1 SER 113 HB2 0.01 0.15 -0.12 -0.04 3.95 3.95 2d97A1 SER 113 HB3 -0.06 0.07 -0.03 -0.04 3.93 3.87 2d97A1 VAL 114 H 0.03 0.13 0.22 -0.55 8.24 8.07 2d97A1 VAL 114 HA 0.15 0.14 0.83 -0.75 4.13 4.49 2d97A1 VAL 114 HB 0.05 -0.03 0.14 -0.04 2.12 2.24 2d97A1 VAL 114 HG13 0.08 0.00 -0.15 -0.04 0.97 0.86 2d97A1 VAL 114 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.93 2d97A1 TYR 115 H 0.31 0.77 0.44 -0.55 8.29 9.25 2d97A1 TYR 115 HA 0.18 0.32 0.93 -0.75 4.56 5.23 2d97A1 TYR 115 HB2 0.19 -0.03 0.01 -0.04 3.06 3.19 2d97A1 TYR 115 HB3 0.29 -0.05 -0.26 -0.04 2.98 2.92 2d97A1 TYR 115 HD2 0.20 0.01 -0.44 -0.04 7.15 6.88 2d97A1 TYR 115 HE2 0.13 0.19 -0.17 -0.04 6.85 6.96 2d97A1 ASP 116 H 0.29 0.53 0.26 -0.55 8.40 8.93 2d97A1 ASP 116 HA 0.06 0.15 0.93 -0.75 4.63 5.01 2d97A1 ASP 116 HB2 0.36 -0.02 0.14 -0.04 2.71 3.15 2d97A1 ASP 116 HB3 -0.17 0.07 -0.00 -0.04 2.70 2.56 2d97A1 ILE 117 H -0.07 0.65 0.39 -0.55 8.25 8.67 2d97A1 ILE 117 HA 0.30 0.38 0.95 -0.75 4.18 5.05 2d97A1 ILE 117 HB 0.04 -0.12 -0.04 -0.04 1.89 1.73 2d97A1 ILE 117 HG12 0.47 0.03 -0.15 -0.04 1.49 1.81 2d97A1 ILE 117 HG13 0.20 -0.06 -0.23 -0.04 1.21 1.08 2d97A1 ILE 117 HG23 0.15 0.03 -0.11 -0.04 0.93 0.97 2d97A1 ILE 117 HD13 0.19 -0.01 -0.35 -0.04 0.88 0.67 2d97A1 TYR 118 H 0.31 0.60 0.40 -0.55 8.29 9.05 2d97A1 TYR 118 HA 0.04 0.24 1.00 -0.75 4.56 5.08 2d97A1 TYR 118 HB2 0.12 -0.06 -0.13 -0.04 3.06 2.94 2d97A1 TYR 118 HB3 0.01 0.03 -0.17 -0.04 2.98 2.81 2d97A1 TYR 118 HD2 0.05 0.06 -0.48 -0.04 7.15 6.73 2d97A1 TYR 118 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.65 2d97A1 ARG 119 H 0.18 0.60 0.34 -0.55 8.46 9.03 2d97A1 ARG 119 HA 0.23 0.38 0.96 -0.75 4.34 5.16 2d97A1 ARG 119 HB2 -0.02 -0.00 -0.07 -0.04 1.90 1.76 2d97A1 ARG 119 HB3 0.05 -0.03 0.06 -0.04 1.80 1.83 2d97A1 ARG 119 HG2 0.11 -0.01 -0.29 -0.04 1.67 1.43 2d97A1 ARG 119 HG3 0.21 0.07 -0.03 -0.04 1.67 1.88 2d97A1 ARG 119 HD2 0.08 -0.03 -0.10 -0.04 3.22 3.12 2d97A1 ARG 119 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.12 2d97A1 THR 120 H 0.19 0.79 0.34 -0.55 8.28 9.05 2d97A1 THR 120 HA 0.07 0.02 0.59 -0.75 4.39 4.32 2d97A1 THR 120 HB 0.08 -0.07 -0.09 -0.04 4.32 4.20 2d97A1 THR 120 HG23 0.25 0.02 -0.18 -0.04 1.22 1.28 2d97A1 GLN 121 H 0.00 0.11 0.13 -0.55 8.47 8.17 2d97A1 GLN 121 HA -0.07 0.33 0.87 -0.75 4.36 4.74 2d97A1 GLN 121 HB2 -0.01 -0.02 -0.04 -0.04 2.15 2.05 2d97A1 GLN 121 HB3 -0.03 -0.05 0.06 -0.04 2.02 1.96 2d97A1 GLN 121 HG2 -0.10 0.02 -0.35 -0.04 2.40 1.93 2d97A1 GLN 121 HG3 -0.06 0.02 -0.02 -0.04 2.39 2.29 2d97A1 GLN 121 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.84 2d97A1 GLN 121 HE22 -0.00 0.02 -0.07 -0.04 7.69 7.60 2d97A1 ARG 122 H -0.37 0.87 0.37 -0.55 8.46 8.78 2d97A1 ARG 122 HA -0.18 0.10 0.78 -0.75 4.34 4.29 2d97A1 ARG 122 HB2 -1.66 -0.04 0.20 -0.04 1.90 0.37 2d97A1 ARG 122 HB3 -0.51 -0.01 -0.00 -0.04 1.80 1.23 2d97A1 ARG 122 HG2 -0.23 0.10 -0.09 -0.04 1.67 1.41 2d97A1 ARG 122 HG3 -0.24 -0.03 -0.07 -0.04 1.67 1.29 2d97A1 ARG 122 HD2 -0.06 0.03 -0.05 -0.04 3.22 3.09 2d97A1 ARG 122 HD3 0.07 0.02 -0.12 -0.04 3.22 3.15 2d97A1 VAL 123 H -0.09 0.23 0.09 -0.55 8.24 7.92 2d97A1 VAL 123 HA -0.07 0.06 0.92 -0.75 4.13 4.29 2d97A1 VAL 123 HB -0.03 0.03 0.11 -0.04 2.12 2.19 2d97A1 VAL 123 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.79 2d97A1 VAL 123 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.76 2d97A1 ASN 124 H 0.00 0.08 -0.06 -0.55 8.53 8.00 2d97A1 ASN 124 HA 0.05 -0.06 0.12 -0.75 4.76 4.12 2d97A1 ASN 124 HB2 0.02 -0.07 -0.13 -0.04 2.88 2.66 2d97A1 ASN 124 HB3 0.02 0.15 -0.06 -0.04 2.79 2.86 2d97A1 ASN 124 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.95 2d97A1 ASN 124 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.65 2d97A1 GLN 125 H 0.11 0.61 -0.01 -0.55 8.47 8.64 2d97A1 GLN 125 HA 0.10 0.19 0.89 -0.75 4.36 4.78 2d97A1 GLN 125 HB2 0.16 0.01 -0.09 -0.04 2.15 2.19 2d97A1 GLN 125 HB3 0.15 0.03 0.03 -0.04 2.02 2.19 2d97A1 GLN 125 HG2 -0.02 0.08 -0.55 -0.04 2.40 1.87 2d97A1 GLN 125 HG3 -0.04 -0.08 -0.10 -0.04 2.39 2.13 2d97A1 GLN 125 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.92 2d97A1 GLN 125 HE22 0.00 -0.08 0.00 -0.04 7.69 7.57 2d97A1 PRO 126 HA 0.05 -0.02 0.21 -0.51 4.44 4.17 2d97A1 PRO 126 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.13 2d97A1 PRO 126 HB3 0.02 0.01 0.02 -0.04 2.02 2.02 2d97A1 PRO 126 HG2 0.15 0.05 0.02 -0.04 2.03 2.21 2d97A1 PRO 126 HG3 0.11 0.02 0.02 -0.04 2.03 2.14 2d97A1 PRO 126 HD2 0.11 0.11 0.13 -0.04 3.68 3.99 2d97A1 PRO 126 HD3 0.11 0.16 0.20 -0.04 3.65 4.08 2d97A1 SER 127 H -0.12 0.19 0.10 -0.55 8.46 8.08 2d97A1 SER 127 HA -0.39 0.12 0.36 -0.75 4.49 3.83 2d97A1 SER 127 HB2 -0.83 -0.08 0.04 -0.04 3.95 3.04 2d97A1 SER 127 HB3 -0.13 0.24 -0.39 -0.04 3.93 3.62 2d97A1 ILE 128 H -1.87 0.19 0.06 -0.55 8.25 6.08 2d97A1 ILE 128 HA -0.54 0.11 0.37 -0.75 4.18 3.37 2d97A1 ILE 128 HB -0.54 0.03 0.06 -0.04 1.89 1.39 2d97A1 ILE 128 HG12 -1.68 -0.01 0.04 -0.04 1.49 -0.20 2d97A1 ILE 128 HG13 -0.63 0.03 -0.15 -0.04 1.21 0.42 2d97A1 ILE 128 HG23 -1.43 0.00 -0.02 -0.04 0.93 -0.56 2d97A1 ILE 128 HD13 -0.47 0.01 -0.09 -0.04 0.88 0.29 2d97A1 ILE 129 H -0.42 0.08 -0.50 -0.55 8.25 6.86 2d97A1 ILE 129 HA -0.18 0.24 0.91 -0.75 4.18 4.40 2d97A1 ILE 129 HB -0.11 0.01 0.13 -0.04 1.89 1.88 2d97A1 ILE 129 HG12 -0.23 -0.09 -0.12 -0.04 1.49 1.01 2d97A1 ILE 129 HG13 -0.11 0.15 -0.30 -0.04 1.21 0.90 2d97A1 ILE 129 HG23 -0.19 -0.02 -0.16 -0.04 0.93 0.52 2d97A1 ILE 129 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.71 2d97A1 GLY 130 H -0.19 0.36 -0.26 -0.55 8.43 7.80 2d97A1 GLY 130 HA2 -0.05 0.00 0.27 -0.51 4.01 3.72 2d97A1 GLY 130 HA3 -0.05 0.17 0.62 -0.51 4.01 4.24 2d97A1 THR 131 H 0.01 0.07 0.07 -0.55 8.28 7.88 2d97A1 THR 131 HA 0.07 0.14 0.11 -0.75 4.39 3.95 2d97A1 THR 131 HB 0.03 -0.03 0.04 -0.04 4.32 4.32 2d97A1 THR 131 HG23 0.05 0.01 -0.26 -0.04 1.22 0.98 2d97A1 ALA 132 H 0.16 0.60 0.20 -0.55 8.40 8.82 2d97A1 ALA 132 HA 0.09 0.02 0.43 -0.75 4.34 4.12 2d97A1 ALA 132 HB3 0.12 0.04 -0.18 -0.04 1.41 1.36 2d97A1 THR 133 H 0.12 0.21 0.18 -0.55 8.28 8.25 2d97A1 THR 133 HA -0.06 0.38 1.09 -0.75 4.39 5.05 2d97A1 THR 133 HB 0.04 -0.02 0.21 -0.04 4.32 4.50 2d97A1 THR 133 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.10 2d97A1 PHE 134 H -0.52 0.59 0.25 -0.55 8.34 8.11 2d97A1 PHE 134 HA 0.01 0.15 0.61 -0.75 4.62 4.63 2d97A1 PHE 134 HB2 0.01 0.23 0.04 -0.04 3.15 3.39 2d97A1 PHE 134 HB3 0.06 -0.02 -0.22 -0.04 3.06 2.84 2d97A1 PHE 134 HD2 -0.02 -0.05 -0.35 -0.04 7.28 6.82 2d97A1 PHE 134 HE2 -0.03 0.11 -0.16 -0.04 7.38 7.26 2d97A1 PHE 134 HZ 0.19 0.08 -0.09 -0.04 7.32 7.46 2d97A1 GLN 136 HA -0.25 0.14 0.43 -0.75 4.36 3.92 2d97A1 GLN 136 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 2d97A1 GLN 136 HB3 0.19 -0.09 0.10 -0.04 2.02 2.18 2d97A1 GLN 136 HG2 -0.42 0.02 -0.19 -0.04 2.40 1.77 2d97A1 GLN 136 HG3 -0.05 -0.02 -0.06 -0.04 2.39 2.22 2d97A1 GLN 136 HE21 0.24 -0.01 -0.12 -0.04 6.97 7.04 2d97A1 GLN 136 HE22 0.21 -0.03 -0.13 -0.04 7.69 7.70 2d97A1 TYR 137 H -0.42 0.27 0.26 -0.55 8.29 7.85 2d97A1 TYR 137 HA -0.28 0.31 1.09 -0.75 4.56 4.92 2d97A1 TYR 137 HB2 -1.06 -0.13 0.03 -0.04 3.06 1.86 2d97A1 TYR 137 HB3 -1.65 0.01 0.02 -0.04 2.98 1.33 2d97A1 TYR 137 HD2 -0.21 0.05 -0.24 -0.04 7.15 6.71 2d97A1 TYR 137 HE2 -0.02 0.06 -0.30 -0.04 6.85 6.55 2d97A1 TRP 138 H 0.10 0.68 0.37 -0.55 7.97 8.57 2d97A1 TRP 138 HA 0.21 0.24 1.08 -0.75 4.62 5.39 2d97A1 TRP 138 HB2 0.18 -0.07 -0.04 -0.04 3.23 3.26 2d97A1 TRP 138 HB3 0.11 -0.05 -0.14 -0.04 3.23 3.11 2d97A1 TRP 138 HD1 0.01 0.06 -0.45 -0.04 7.22 6.80 2d97A1 TRP 138 HE1 -0.09 0.04 -0.25 -0.04 10.20 9.86 2d97A1 TRP 138 HE3 -0.08 -0.05 -0.19 -0.04 7.59 7.22 2d97A1 TRP 138 HZ2 -0.35 0.00 -0.16 -0.04 7.44 6.89 2d97A1 TRP 138 HZ3 -0.52 -0.02 -0.18 -0.04 7.13 6.37 2d97A1 TRP 138 HH2 -0.81 -0.03 -0.15 -0.04 7.19 6.16 2d97A1 SER 139 H 0.60 0.49 0.19 -0.55 8.46 9.20 2d97A1 SER 139 HA 0.60 0.21 0.63 -0.75 4.49 5.17 2d97A1 SER 139 HB2 0.52 0.04 0.18 -0.04 3.95 4.65 2d97A1 SER 139 HB3 0.44 -0.05 -0.05 -0.04 3.93 4.23 2d97A1 VAL 140 H 0.51 0.58 0.16 -0.55 8.24 8.94 2d97A1 VAL 140 HA 0.37 0.17 1.01 -0.75 4.13 4.94 2d97A1 VAL 140 HB 0.32 -0.06 0.09 -0.04 2.12 2.43 2d97A1 VAL 140 HG13 0.24 0.04 -0.17 -0.04 0.97 1.04 2d97A1 VAL 140 HG23 0.13 -0.01 -0.18 -0.04 0.95 0.85 2d97A1 ARG 141 H 0.17 0.76 0.21 -0.55 8.46 9.04 2d97A1 ARG 141 HA -0.83 0.00 0.44 -0.75 4.34 3.19 2d97A1 ARG 141 HB2 -0.37 0.00 0.07 -0.04 1.90 1.56 2d97A1 ARG 141 HB3 -0.06 0.07 0.05 -0.04 1.80 1.82 2d97A1 ARG 141 HG2 -0.17 -0.17 -0.25 -0.04 1.67 1.04 2d97A1 ARG 141 HG3 -0.76 -0.09 -0.06 -0.04 1.67 0.72 2d97A1 ARG 141 HD2 0.11 -0.11 -0.01 -0.04 3.22 3.16 2d97A1 ARG 141 HD3 0.05 0.12 0.06 -0.04 3.22 3.42 2d97A1 ARG 142 H -0.13 0.54 0.36 -0.55 8.46 8.67 2d97A1 ARG 142 HA 0.09 0.06 0.49 -0.75 4.34 4.23 2d97A1 ARG 142 HB2 -0.01 -0.05 0.23 -0.04 1.90 2.03 2d97A1 ARG 142 HB3 0.01 -0.04 0.06 -0.04 1.80 1.78 2d97A1 ARG 142 HG2 0.08 -0.01 0.02 -0.04 1.67 1.71 2d97A1 ARG 142 HG3 0.06 0.12 0.01 -0.04 1.67 1.82 2d97A1 ARG 142 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 2d97A1 ARG 142 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 2d97A1 ASN 143 H -0.06 0.07 -0.05 -0.55 8.53 7.95 2d97A1 ASN 143 HA -0.06 0.12 0.86 -0.75 4.76 4.93 2d97A1 ASN 143 HB2 -0.01 -0.02 0.21 -0.04 2.88 3.01 2d97A1 ASN 143 HB3 -0.00 0.08 0.10 -0.04 2.79 2.92 2d97A1 ASN 143 HD21 -0.00 -0.03 0.07 -0.04 7.03 7.02 2d97A1 ASN 143 HD22 -0.01 -0.04 0.18 -0.04 7.74 7.83 2d97A1 HIS 144 H -0.07 0.14 0.08 -0.55 8.41 8.02 2d97A1 HIS 144 HA -0.02 0.35 0.50 -0.75 4.63 4.70 2d97A1 HIS 144 HB2 -0.07 -0.08 0.13 -0.04 3.26 3.21 2d97A1 HIS 144 HB3 -0.05 -0.03 0.18 -0.04 3.20 3.26 2d97A1 HIS 144 HD2 -0.12 0.10 -0.31 -0.04 6.97 6.60 2d97A1 HIS 144 HE1 -1.33 -0.05 -0.03 -0.04 7.75 6.30 2d97A1 ARG 145 H 0.13 0.64 0.38 -0.55 8.46 9.05 2d97A1 ARG 145 HA 0.10 0.04 0.66 -0.75 4.34 4.38 2d97A1 ARG 145 HB2 0.06 -0.11 0.20 -0.04 1.90 2.01 2d97A1 ARG 145 HB3 0.08 0.14 -0.09 -0.04 1.80 1.88 2d97A1 ARG 145 HG2 0.17 0.12 0.04 -0.04 1.67 1.97 2d97A1 ARG 145 HG3 0.28 -0.10 -0.17 -0.04 1.67 1.64 2d97A1 ARG 145 HD2 0.05 0.19 0.12 -0.04 3.22 3.54 2d97A1 ARG 145 HD3 0.10 0.02 0.03 -0.04 3.22 3.33 2d97A1 SER 146 H 0.08 0.14 0.17 -0.55 8.46 8.30 2d97A1 SER 146 HA 0.22 0.23 0.84 -0.75 4.49 5.04 2d97A1 SER 146 HB2 0.09 -0.03 0.13 -0.04 3.95 4.11 2d97A1 SER 146 HB3 0.10 0.19 0.16 -0.04 3.93 4.34 2d97A1 SER 147 H -0.07 0.26 0.02 -0.55 8.46 8.12 2d97A1 SER 147 HA -0.80 0.18 0.33 -0.75 4.49 3.44 2d97A1 SER 147 HB2 -0.21 0.05 0.40 -0.04 3.95 4.15 2d97A1 SER 147 HB3 -0.11 0.01 -0.04 -0.04 3.93 3.74 2d97A1 GLY 148 H -0.73 0.74 0.45 -0.55 8.43 8.34 2d97A1 GLY 148 HA2 -0.16 -0.02 0.36 -0.51 4.01 3.68 2d97A1 GLY 148 HA3 -0.19 0.19 0.78 -0.51 4.01 4.29 2d97A1 SER 149 H 0.05 0.23 0.22 -0.55 8.46 8.42 2d97A1 SER 149 HA 0.16 0.34 1.05 -0.75 4.49 5.30 2d97A1 SER 149 HB2 0.05 0.01 -0.07 -0.04 3.95 3.89 2d97A1 SER 149 HB3 0.05 -0.04 0.08 -0.04 3.93 3.98 2d97A1 VAL 150 H 0.18 0.82 0.29 -0.55 8.24 8.97 2d97A1 VAL 150 HA 0.13 0.17 0.97 -0.75 4.13 4.65 2d97A1 VAL 150 HB 0.09 -0.01 0.14 -0.04 2.12 2.30 2d97A1 VAL 150 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.59 2d97A1 VAL 150 HG23 0.25 0.03 -0.23 -0.04 0.95 0.95 2d97A1 ASN 151 H 0.02 0.20 0.04 -0.55 8.53 8.24 2d97A1 ASN 151 HA -0.06 0.17 0.74 -0.75 4.76 4.86 2d97A1 ASN 151 HB2 -0.03 0.05 0.11 -0.04 2.88 2.96 2d97A1 ASN 151 HB3 -0.08 -0.05 0.24 -0.04 2.79 2.85 2d97A1 ASN 151 HD21 -0.06 0.05 -0.00 -0.04 7.03 6.98 2d97A1 ASN 151 HD22 -0.05 0.02 0.03 -0.04 7.74 7.70 2d97A1 THR 152 H -0.14 0.67 0.18 -0.55 8.28 8.43 2d97A1 THR 152 HA -0.45 0.02 0.21 -0.75 4.39 3.43 2d97A1 THR 152 HB -0.96 0.00 -0.04 -0.04 4.32 3.28 2d97A1 THR 152 HG23 -0.10 0.04 -0.00 -0.04 1.22 1.12 2d97A1 ALA 153 H -0.19 0.11 -0.44 -0.55 8.40 7.34 2d97A1 ALA 153 HA -0.10 0.19 0.37 -0.75 4.34 4.05 2d97A1 ALA 153 HB3 -0.08 -0.00 0.08 -0.04 1.41 1.36 2d97A1 ASN 154 H -0.24 0.32 -0.23 -0.55 8.53 7.84 2d97A1 ASN 154 HA -0.24 0.04 0.37 -0.75 4.76 4.18 2d97A1 ASN 154 HB2 -0.44 0.09 0.07 -0.04 2.88 2.57 2d97A1 ASN 154 HB3 -0.38 0.02 -0.01 -0.04 2.79 2.38 2d97A1 ASN 154 HD21 -0.09 -0.03 0.10 -0.04 7.03 6.98 2d97A1 ASN 154 HD22 -0.15 -0.06 0.11 -0.04 7.74 7.59 2d97A1 HIS 155 H -0.52 0.27 -0.26 -0.55 8.41 7.36 2d97A1 HIS 155 HA -0.65 0.05 0.44 -0.75 4.63 3.72 2d97A1 HIS 155 HB2 -1.16 0.12 0.04 -0.04 3.26 2.22 2d97A1 HIS 155 HB3 -1.37 0.03 -0.09 -0.04 3.20 1.73 2d97A1 HIS 155 HD2 -0.49 0.08 -0.13 -0.04 6.97 6.38 2d97A1 HIS 155 HE1 -2.32 0.04 -0.18 -0.04 7.75 5.25 2d97A1 PHE 156 H -0.84 0.52 -0.04 -0.55 8.34 7.42 2d97A1 PHE 156 HA -0.52 0.07 0.37 -0.75 4.62 3.78 2d97A1 PHE 156 HB2 -0.23 0.05 0.09 -0.04 3.15 3.02 2d97A1 PHE 156 HB3 -0.15 -0.01 -0.00 -0.04 3.06 2.87 2d97A1 PHE 156 HD2 -0.48 0.08 -0.12 -0.04 7.28 6.71 2d97A1 PHE 156 HE2 -0.53 0.02 -0.11 -0.04 7.38 6.71 2d97A1 PHE 156 HZ -0.32 -0.00 -0.13 -0.04 7.32 6.83 2d97A1 ASN 157 H -0.16 0.65 -0.15 -0.55 8.53 8.32 2d97A1 ASN 157 HA -0.02 0.03 0.46 -0.75 4.76 4.48 2d97A1 ASN 157 HB2 -0.13 0.11 0.13 -0.04 2.88 2.95 2d97A1 ASN 157 HB3 -0.07 -0.05 -0.01 -0.04 2.79 2.63 2d97A1 ASN 157 HD21 -0.04 -0.06 -0.02 -0.04 7.03 6.87 2d97A1 ASN 157 HD22 -0.08 -0.04 -0.08 -0.04 7.74 7.50 2d97A1 ALA 158 H -0.25 0.42 -0.27 -0.55 8.40 7.76 2d97A1 ALA 158 HA -0.04 0.01 0.39 -0.75 4.34 3.95 2d97A1 ALA 158 HB3 -0.13 0.03 0.06 -0.04 1.41 1.32 2d97A1 TRP 159 H -0.10 0.64 -0.15 -0.55 7.97 7.82 2d97A1 TRP 159 HA -0.09 0.01 0.29 -0.75 4.62 4.08 2d97A1 TRP 159 HB2 0.00 0.12 0.10 -0.04 3.23 3.42 2d97A1 TRP 159 HB3 -0.26 0.00 -0.02 -0.04 3.23 2.92 2d97A1 TRP 159 HD1 0.00 -0.10 -0.15 -0.04 7.22 6.94 2d97A1 TRP 159 HE1 0.17 -0.03 -0.17 -0.04 10.20 10.12 2d97A1 TRP 159 HE3 0.26 0.06 -0.14 -0.04 7.59 7.73 2d97A1 TRP 159 HZ2 0.17 0.05 -0.26 -0.04 7.44 7.35 2d97A1 TRP 159 HZ3 -0.06 -0.03 -0.21 -0.04 7.13 6.79 2d97A1 TRP 159 HH2 0.25 -0.04 -0.31 -0.04 7.19 7.04 2d97A1 ALA 160 H 0.13 0.57 -0.24 -0.55 8.40 8.31 2d97A1 ALA 160 HA 0.06 -0.03 0.20 -0.75 4.34 3.82 2d97A1 ALA 160 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2d97A1 GLN 161 H 0.03 0.52 -0.31 -0.55 8.47 8.18 2d97A1 GLN 161 HA 0.01 -0.03 0.40 -0.75 4.36 3.98 2d97A1 GLN 161 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.22 2d97A1 GLN 161 HB3 0.02 0.25 0.18 -0.04 2.02 2.43 2d97A1 GLN 161 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.32 2d97A1 GLN 161 HG3 0.01 0.02 -0.11 -0.04 2.39 2.26 2d97A1 GLN 161 HE21 -0.00 -0.04 0.03 -0.04 6.97 6.91 2d97A1 GLN 161 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.66 2d97A1 GLN 162 H 0.05 0.37 -0.42 -0.55 8.47 7.92 2d97A1 GLN 162 HA 0.00 0.08 0.62 -0.75 4.36 4.31 2d97A1 GLN 162 HB2 0.01 0.06 0.03 -0.04 2.15 2.22 2d97A1 GLN 162 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.02 2d97A1 GLN 162 HG2 0.06 0.17 -0.07 -0.04 2.40 2.51 2d97A1 GLN 162 HG3 0.05 -0.14 -0.21 -0.04 2.39 2.05 2d97A1 GLN 162 HE21 0.01 -0.03 0.06 -0.04 6.97 6.96 2d97A1 GLN 162 HE22 0.02 -0.08 -0.04 -0.04 7.69 7.54 2d97A1 GLY 163 H 0.01 0.46 -0.68 -0.55 8.43 7.68 2d97A1 GLY 163 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 2d97A1 GLY 163 HA3 -0.01 0.02 0.45 -0.51 4.01 3.96 2d97A1 LEU 164 H -0.03 0.65 -0.14 -0.55 8.37 8.30 2d97A1 LEU 164 HA -0.13 0.14 0.76 -0.75 4.35 4.38 2d97A1 LEU 164 HB2 -0.28 -0.13 -0.08 -0.04 1.64 1.11 2d97A1 LEU 164 HB3 -1.72 -0.02 -0.09 -0.04 1.64 -0.22 2d97A1 LEU 164 HG -0.22 0.09 -0.28 -0.04 1.64 1.19 2d97A1 LEU 164 HD13 -0.73 -0.04 -0.09 -0.04 0.93 0.03 2d97A1 LEU 164 HD23 -0.26 0.03 -0.21 -0.04 0.89 0.41 2d97A1 THR 165 H 0.09 0.22 -0.06 -0.55 8.28 7.97 2d97A1 THR 165 HA 0.09 0.03 0.37 -0.75 4.39 4.13 2d97A1 THR 165 HB 0.05 -0.00 -0.01 -0.04 4.32 4.32 2d97A1 THR 165 HG23 0.08 0.00 -0.03 -0.04 1.22 1.23 2d97A1 LEU 166 H 0.05 0.15 0.15 -0.55 8.37 8.17 2d97A1 LEU 166 HA 0.05 0.14 0.76 -0.75 4.35 4.54 2d97A1 LEU 166 HB2 -0.08 -0.05 0.06 -0.04 1.64 1.53 2d97A1 LEU 166 HB3 -0.16 0.10 -0.14 -0.04 1.64 1.40 2d97A1 LEU 166 HG 0.23 0.08 -0.22 -0.04 1.64 1.69 2d97A1 LEU 166 HD13 -0.77 -0.02 -0.12 -0.04 0.93 -0.02 2d97A1 LEU 166 HD23 -0.07 0.00 -0.18 -0.04 0.89 0.60 2d97A1 GLY 167 H -0.03 0.10 -0.12 -0.55 8.43 7.83 2d97A1 GLY 167 HA2 -0.02 0.15 0.49 -0.51 4.01 4.12 2d97A1 GLY 167 HA3 -0.03 0.22 -0.20 -0.51 4.01 3.49 2d97A1 THR 168 H -0.04 0.59 0.22 -0.55 8.28 8.50 2d97A1 THR 168 HA -0.05 0.05 0.60 -0.75 4.39 4.23 2d97A1 THR 168 HB -0.04 -0.06 0.14 -0.04 4.32 4.32 2d97A1 THR 168 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 2d97A1 MET 169 H -0.06 0.09 0.16 -0.55 8.47 8.10 2d97A1 MET 169 HA -0.04 0.08 0.47 -0.75 4.52 4.28 2d97A1 MET 169 HB2 -0.04 0.07 0.08 -0.04 2.15 2.22 2d97A1 MET 169 HB3 -0.01 0.06 -0.03 -0.04 2.03 2.01 2d97A1 MET 169 HG2 -0.11 -0.02 0.00 -0.04 2.63 2.46 2d97A1 MET 169 HG3 -0.09 -0.14 -0.36 -0.04 2.56 1.92 2d97A1 MET 169 HE3 -0.33 -0.03 -0.24 -0.04 2.10 1.46 2d97A1 ASP 170 H -0.05 0.78 0.24 -0.55 8.40 8.82 2d97A1 ASP 170 HA -0.09 0.14 0.76 -0.75 4.63 4.68 2d97A1 ASP 170 HB2 -0.14 0.01 -0.12 -0.04 2.71 2.42 2d97A1 ASP 170 HB3 -0.22 -0.01 0.07 -0.04 2.70 2.49 2d97A1 TYR 171 H -0.17 0.07 0.14 -0.55 8.29 7.78 2d97A1 TYR 171 HA -0.17 0.13 0.47 -0.75 4.56 4.24 2d97A1 TYR 171 HB2 -0.28 0.09 0.04 -0.04 3.06 2.87 2d97A1 TYR 171 HB3 -0.61 -0.03 0.10 -0.04 2.98 2.40 2d97A1 TYR 171 HD2 -0.06 0.03 -0.22 -0.04 7.15 6.86 2d97A1 TYR 171 HE2 -0.25 0.02 -0.21 -0.04 6.85 6.38 2d97A1 GLN 172 H 0.32 0.62 0.23 -0.55 8.47 9.09 2d97A1 GLN 172 HA 0.17 0.19 0.79 -0.75 4.36 4.76 2d97A1 GLN 172 HB2 0.22 0.05 -0.12 -0.04 2.15 2.26 2d97A1 GLN 172 HB3 0.36 -0.08 0.18 -0.04 2.02 2.44 2d97A1 GLN 172 HG2 0.34 0.01 -0.13 -0.04 2.40 2.58 2d97A1 GLN 172 HG3 0.37 0.05 -0.04 -0.04 2.39 2.73 2d97A1 GLN 172 HE21 0.26 0.30 0.10 -0.04 6.97 7.60 2d97A1 GLN 172 HE22 0.50 0.02 -0.06 -0.04 7.69 8.11 2d97A1 ILE 173 H 0.25 0.83 0.32 -0.55 8.25 9.10 2d97A1 ILE 173 HA 0.33 0.16 0.94 -0.75 4.18 4.86 2d97A1 ILE 173 HB 0.11 0.13 -0.40 -0.04 1.89 1.69 2d97A1 ILE 173 HG12 0.35 0.06 -0.16 -0.04 1.49 1.69 2d97A1 ILE 173 HG13 0.28 -0.04 -0.46 -0.04 1.21 0.95 2d97A1 ILE 173 HG23 0.27 -0.04 -0.53 -0.04 0.93 0.58 2d97A1 ILE 173 HD13 0.15 -0.02 -0.33 -0.04 0.88 0.63 2d97A1 VAL 174 H 0.17 0.73 0.30 -0.55 8.24 8.89 2d97A1 VAL 174 HA 0.12 0.14 0.81 -0.75 4.13 4.45 2d97A1 VAL 174 HB 0.26 0.03 0.22 -0.04 2.12 2.58 2d97A1 VAL 174 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.79 2d97A1 VAL 174 HG23 0.19 -0.01 -0.07 -0.04 0.95 1.02 2d97A1 ALA 175 H 0.13 0.72 0.27 -0.55 8.40 8.97 2d97A1 ALA 175 HA 0.13 0.28 1.11 -0.75 4.34 5.10 2d97A1 ALA 175 HB3 0.09 -0.02 -0.28 -0.04 1.41 1.16 2d97A1 VAL 176 H 0.22 0.66 0.33 -0.55 8.24 8.90 2d97A1 VAL 176 HA 0.11 0.15 0.89 -0.75 4.13 4.54 2d97A1 VAL 176 HB 0.39 -0.00 0.09 -0.04 2.12 2.55 2d97A1 VAL 176 HG13 0.25 0.00 -0.24 -0.04 0.97 0.95 2d97A1 VAL 176 HG23 0.35 -0.00 -0.12 -0.04 0.95 1.14 2d97A1 GLU 177 H -0.02 0.23 0.23 -0.55 8.60 8.49 2d97A1 GLU 177 HA -0.53 0.30 1.08 -0.75 4.29 4.38 2d97A1 GLU 177 HB2 -0.13 -0.05 -0.06 -0.04 2.09 1.82 2d97A1 GLU 177 HB3 -0.07 -0.05 0.05 -0.04 1.99 1.87 2d97A1 GLU 177 HG2 -0.29 0.32 0.24 -0.04 2.34 2.57 2d97A1 GLU 177 HG3 -0.08 -0.06 -0.05 -0.04 2.34 2.10 2d97A1 GLY 178 H -1.22 0.58 0.20 -0.55 8.43 7.45 2d97A1 GLY 178 HA2 -0.24 0.31 0.65 -0.51 4.01 4.22 2d97A1 GLY 178 HA3 -1.00 0.01 0.09 -0.51 4.01 2.60 2d97A1 PHE 180 HA 0.07 0.50 0.22 -0.75 4.62 4.65 2d97A1 PHE 180 HB2 0.00 -0.09 0.12 -0.04 3.15 3.15 2d97A1 PHE 180 HB3 0.00 -0.04 0.13 -0.04 3.06 3.11 2d97A1 PHE 180 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.18 2d97A1 PHE 180 HE2 -0.19 -0.01 0.01 -0.04 7.38 7.15 2d97A1 PHE 180 HZ 0.02 -0.01 0.05 -0.04 7.32 7.34 2d97A1 SER 181 H 0.30 0.22 0.09 -0.55 8.46 8.52 2d97A1 SER 181 HA 0.19 0.09 0.65 -0.75 4.49 4.67 2d97A1 SER 181 HB2 0.26 0.05 0.00 -0.04 3.95 4.22 2d97A1 SER 181 HB3 0.25 -0.06 -0.17 -0.04 3.93 3.91 2d97A1 SER 182 H 0.08 0.55 0.25 -0.55 8.46 8.79 2d97A1 SER 182 HA -0.33 0.14 0.69 -0.75 4.49 4.24 2d97A1 SER 182 HB2 -0.14 0.05 0.14 -0.04 3.95 3.96 2d97A1 SER 182 HB3 -0.26 0.10 0.27 -0.04 3.93 4.00 2d97A1 GLY 183 H -1.10 0.71 0.43 -0.55 8.43 7.92 2d97A1 GLY 183 HA2 -0.68 0.11 0.47 -0.51 4.01 3.39 2d97A1 GLY 183 HA3 -1.55 0.04 0.67 -0.51 4.01 2.66 2d97A1 SER 184 H -0.49 0.53 0.27 -0.55 8.46 8.23 2d97A1 SER 184 HA -0.00 0.26 0.94 -0.75 4.49 4.93 2d97A1 SER 184 HB2 -0.04 0.00 0.11 -0.04 3.95 3.98 2d97A1 SER 184 HB3 -0.16 0.03 -0.05 -0.04 3.93 3.70 2d97A1 ALA 185 H 0.19 0.48 0.36 -0.55 8.40 8.88 2d97A1 ALA 185 HA 0.16 0.23 0.69 -0.75 4.34 4.67 2d97A1 ALA 185 HB3 0.44 0.01 0.00 -0.04 1.41 1.82 2d97A1 SER 186 H 0.04 0.64 0.36 -0.55 8.46 8.95 2d97A1 SER 186 HA -0.17 0.22 0.99 -0.75 4.49 4.77 2d97A1 SER 186 HB2 -0.04 -0.02 -0.07 -0.04 3.95 3.79 2d97A1 SER 186 HB3 -0.04 -0.11 0.21 -0.04 3.93 3.95 2d97A1 ILE 187 H -0.60 0.69 0.41 -0.55 8.25 8.20 2d97A1 ILE 187 HA -0.12 0.29 1.22 -0.75 4.18 4.81 2d97A1 ILE 187 HB -1.06 0.01 0.07 -0.04 1.89 0.86 2d97A1 ILE 187 HG12 -0.22 -0.15 -0.41 -0.04 1.49 0.66 2d97A1 ILE 187 HG13 -0.04 0.01 -0.19 -0.04 1.21 0.94 2d97A1 ILE 187 HG23 0.08 -0.00 -0.18 -0.04 0.93 0.78 2d97A1 ILE 187 HD13 0.08 0.05 -0.21 -0.04 0.88 0.76 2d97A1 THR 188 H -0.03 0.65 0.43 -0.55 8.28 8.78 2d97A1 THR 188 HA -0.08 0.23 0.92 -0.75 4.39 4.71 2d97A1 THR 188 HB -0.02 -0.03 0.14 -0.04 4.32 4.37 2d97A1 THR 188 HG23 -0.03 -0.02 -0.19 -0.04 1.22 0.95 2d97A1 VAL 189 H -0.09 0.62 0.22 -0.55 8.24 8.44 2d97A1 VAL 189 HA 0.16 0.29 1.07 -0.75 4.13 4.88 2d97A1 VAL 189 HB -0.24 0.02 0.13 -0.04 2.12 1.98 2d97A1 VAL 189 HG13 0.19 0.00 0.07 -0.04 0.97 1.19 2d97A1 VAL 189 HG23 0.20 0.04 0.04 -0.04 0.95 1.18 2d97A1 SER 190 H 0.30 0.59 0.24 -0.55 8.46 9.04 2d97A1 SER 190 HA 0.36 0.19 0.46 -0.75 4.49 4.74 2d97A1 SER 190 HB2 0.22 0.00 0.08 -0.04 3.95 4.21 2d97A1 SER 190 HB3 0.13 0.09 -0.22 -0.04 3.93 3.88