============================================================================= 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. TRP 2 1.040 12.154 -2.210 -8.040 -99.200 -91.000 TRP6 2 1.020 10.522 -0.742 -7.126 -99.200 -91.000 PHE 10 1.000 7.474 -4.566 4.939 -99.200 -91.000 PHE 21 1.000 11.104 2.380 -1.426 -99.200 -91.000 HIS 29 0.900 -1.374 -7.301 1.334 -99.200 -91.000 HIS 30 0.900 -3.058 -1.297 -4.491 -99.200 -91.000 TYR 43 0.840 5.171 3.832 8.477 -99.200 -91.000 TYR 54 0.840 -1.025 11.128 9.078 -99.200 -91.000 PHE 56 1.000 3.387 11.524 3.062 -99.200 -91.000 TRP 68 1.040 -0.394 3.824 -4.331 -99.200 -91.000 TRP6 68 1.020 -0.868 5.224 -2.502 -99.200 -91.000 TYR 69 0.840 -6.227 9.527 -4.156 -99.200 -91.000 TYR 70 0.840 -7.757 8.121 -8.562 -99.200 -91.000 TYR 87 0.840 -1.556 -2.466 11.188 -99.200 -91.000 TYR 103 0.840 4.003 16.371 0.253 -99.200 -91.000 TYR 110 0.840 12.862 10.075 4.188 -99.200 -91.000 PHE 113 1.000 7.989 11.753 -0.216 -99.200 -91.000 TYR 116 0.840 8.799 12.797 -5.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h96A1 ASP 6 HA 0.05 0.07 0.20 -0.75 4.63 4.20 3h96A1 ASP 6 HB2 0.08 0.06 0.09 -0.04 2.71 2.91 3h96A1 ASP 6 HB3 0.15 -0.25 0.17 -0.04 2.70 2.72 3h96A1 TRP 7 H 0.30 0.16 0.11 -0.55 7.97 7.99 3h96A1 TRP 7 HA 0.03 0.09 0.63 -0.75 4.62 4.62 3h96A1 TRP 7 HB2 0.03 0.05 0.17 -0.04 3.23 3.43 3h96A1 TRP 7 HB3 0.03 -0.05 0.18 -0.04 3.23 3.36 3h96A1 TRP 7 HD1 0.04 0.01 0.05 -0.04 7.22 7.27 3h96A1 TRP 7 HE1 0.05 0.00 -0.01 -0.04 10.20 10.20 3h96A1 TRP 7 HE3 0.06 -0.08 -0.01 -0.04 7.59 7.52 3h96A1 TRP 7 HZ2 0.12 0.00 -0.02 -0.04 7.44 7.49 3h96A1 TRP 7 HZ3 0.11 0.03 0.00 -0.04 7.13 7.23 3h96A1 TRP 7 HH2 0.28 0.07 -0.02 -0.04 7.19 7.47 3h96A1 ASN 8 H 0.36 0.17 0.01 -0.55 8.53 8.53 3h96A1 ASN 8 HA -0.31 0.05 0.35 -0.75 4.76 4.10 3h96A1 ASN 8 HB2 0.23 -0.02 0.16 -0.04 2.88 3.20 3h96A1 ASN 8 HB3 0.06 0.08 0.10 -0.04 2.79 2.98 3h96A1 ASN 8 HD21 -0.07 0.42 0.12 -0.04 7.03 7.47 3h96A1 ASN 8 HD22 -0.03 -0.05 -0.09 -0.04 7.74 7.53 3h96A1 SER 9 H -0.01 0.28 -0.30 -0.55 8.46 7.88 3h96A1 SER 9 HA -0.09 0.02 0.49 -0.75 4.49 4.17 3h96A1 SER 9 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 3h96A1 SER 9 HB3 -0.02 0.15 0.03 -0.04 3.93 4.04 3h96A1 GLN 10 H -0.14 0.52 -0.25 -0.55 8.47 8.06 3h96A1 GLN 10 HA -0.07 0.03 0.42 -0.75 4.36 3.98 3h96A1 GLN 10 HB2 -0.15 0.06 0.20 -0.04 2.15 2.22 3h96A1 GLN 10 HB3 -0.06 -0.06 0.03 -0.04 2.02 1.89 3h96A1 GLN 10 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 3h96A1 GLN 10 HG3 -0.01 0.13 0.08 -0.04 2.39 2.55 3h96A1 GLN 10 HE21 0.08 -0.04 -0.03 -0.04 6.97 6.93 3h96A1 GLN 10 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 3h96A1 VAL 11 H -0.45 0.55 -0.03 -0.55 8.24 7.76 3h96A1 VAL 11 HA -0.21 0.00 0.46 -0.75 4.13 3.62 3h96A1 VAL 11 HB -0.60 0.12 0.11 -0.04 2.12 1.71 3h96A1 VAL 11 HG13 -0.31 0.00 -0.11 -0.04 0.97 0.51 3h96A1 VAL 11 HG23 -1.11 0.01 -0.03 -0.04 0.95 -0.22 3h96A1 ILE 12 H -0.22 0.53 -0.18 -0.55 8.25 7.83 3h96A1 ILE 12 HA -0.15 0.03 0.41 -0.75 4.18 3.71 3h96A1 ILE 12 HB -0.13 0.09 0.12 -0.04 1.89 1.93 3h96A1 ILE 12 HG12 -0.28 -0.06 -0.10 -0.04 1.49 1.01 3h96A1 ILE 12 HG13 -0.23 0.10 0.02 -0.04 1.21 1.05 3h96A1 ILE 12 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.60 3h96A1 ILE 12 HD13 -0.17 0.00 -0.14 -0.04 0.88 0.53 3h96A1 GLN 13 H -0.07 0.58 -0.07 -0.55 8.47 8.37 3h96A1 GLN 13 HA -0.00 0.03 0.41 -0.75 4.36 4.04 3h96A1 GLN 13 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.10 3h96A1 GLN 13 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 3h96A1 GLN 13 HG2 -0.04 0.12 0.08 -0.04 2.40 2.52 3h96A1 GLN 13 HG3 -0.04 0.19 0.22 -0.04 2.39 2.72 3h96A1 GLN 13 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 3h96A1 GLN 13 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.59 3h96A1 GLU 14 H -0.04 0.48 -0.35 -0.55 8.60 8.14 3h96A1 GLU 14 HA -0.00 -0.01 0.27 -0.75 4.29 3.80 3h96A1 GLU 14 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 3h96A1 GLU 14 HB3 -0.02 0.06 0.21 -0.04 1.99 2.20 3h96A1 GLU 14 HG2 0.01 0.19 -0.10 -0.04 2.34 2.39 3h96A1 GLU 14 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 3h96A1 PHE 15 H 0.10 0.64 -0.02 -0.55 8.34 8.50 3h96A1 PHE 15 HA -0.06 0.12 0.31 -0.75 4.62 4.23 3h96A1 PHE 15 HB2 -0.13 0.02 -0.03 -0.04 3.15 2.96 3h96A1 PHE 15 HB3 -0.10 0.10 0.10 -0.04 3.06 3.12 3h96A1 PHE 15 HD2 -0.09 0.04 -0.31 -0.04 7.28 6.88 3h96A1 PHE 15 HE2 -0.03 0.10 -0.07 -0.04 7.38 7.33 3h96A1 PHE 15 HZ -0.03 -0.06 -0.45 -0.04 7.32 6.74 3h96A1 ARG 16 H 0.18 0.54 -0.29 -0.55 8.46 8.34 3h96A1 ARG 16 HA 0.12 0.03 0.34 -0.75 4.34 4.08 3h96A1 ARG 16 HB2 0.07 0.11 0.10 -0.04 1.90 2.14 3h96A1 ARG 16 HB3 0.07 -0.06 0.03 -0.04 1.80 1.79 3h96A1 ARG 16 HG2 0.24 -0.01 -0.04 -0.04 1.67 1.82 3h96A1 ARG 16 HG3 0.21 0.08 -0.00 -0.04 1.67 1.92 3h96A1 ARG 16 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 3h96A1 ARG 16 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 3h96A1 ALA 17 H 0.01 0.47 -0.19 -0.55 8.40 8.15 3h96A1 ALA 17 HA -0.01 0.04 0.68 -0.75 4.34 4.30 3h96A1 ALA 17 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3h96A1 ASN 18 H -0.07 0.42 -0.23 -0.55 8.53 8.10 3h96A1 ASN 18 HA -0.05 0.22 1.04 -0.75 4.76 5.22 3h96A1 ASN 18 HB2 -0.08 0.29 0.17 -0.04 2.88 3.22 3h96A1 ASN 18 HB3 -0.06 -0.09 0.17 -0.04 2.79 2.77 3h96A1 ASN 18 HD21 -0.01 -0.13 -0.03 -0.04 7.03 6.81 3h96A1 ASN 18 HD22 -0.02 0.64 0.13 -0.04 7.74 8.45 3h96A1 GLY 19 H -0.11 0.22 -0.30 -0.55 8.43 7.70 3h96A1 GLY 19 HA2 -0.14 0.02 0.20 -0.51 4.01 3.58 3h96A1 GLY 19 HA3 -0.12 -0.01 0.32 -0.51 4.01 3.70 3h96A1 GLY 20 H -0.57 0.67 -0.05 -0.55 8.43 7.94 3h96A1 GLY 20 HA2 -2.93 -0.04 0.23 -0.51 4.01 0.76 3h96A1 GLY 20 HA3 -0.80 0.00 0.64 -0.51 4.01 3.34 3h96A1 ARG 21 H -0.35 0.21 -0.05 -0.55 8.46 7.72 3h96A1 ARG 21 HA -0.09 0.26 0.92 -0.75 4.34 4.68 3h96A1 ARG 21 HB2 -0.07 0.02 -0.05 -0.04 1.90 1.75 3h96A1 ARG 21 HB3 -0.03 -0.07 -0.00 -0.04 1.80 1.66 3h96A1 ARG 21 HG2 -0.08 0.10 -0.20 -0.04 1.67 1.45 3h96A1 ARG 21 HG3 -0.13 0.09 -0.37 -0.04 1.67 1.22 3h96A1 ARG 21 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.08 3h96A1 ARG 21 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.05 3h96A1 VAL 22 H 0.03 0.38 0.14 -0.55 8.24 8.24 3h96A1 VAL 22 HA 0.04 0.07 0.71 -0.75 4.13 4.20 3h96A1 VAL 22 HB 0.06 0.07 -0.06 -0.04 2.12 2.15 3h96A1 VAL 22 HG13 0.11 0.01 -0.04 -0.04 0.97 1.01 3h96A1 VAL 22 HG23 0.04 0.01 -0.32 -0.04 0.95 0.64 3h96A1 GLY 23 H 0.07 0.09 0.03 -0.55 8.43 8.07 3h96A1 GLY 23 HA2 0.09 0.18 0.71 -0.51 4.01 4.48 3h96A1 GLY 23 HA3 0.07 -0.00 0.37 -0.51 4.01 3.94 3h96A1 GLY 24 H 0.07 0.13 0.15 -0.55 8.43 8.24 3h96A1 GLY 24 HA2 0.06 0.08 0.35 -0.51 4.01 3.99 3h96A1 GLY 24 HA3 0.10 0.04 0.53 -0.51 4.01 4.17 3h96A1 ASN 25 H -0.01 0.12 0.17 -0.55 8.53 8.27 3h96A1 ASN 25 HA -0.04 0.08 0.38 -0.75 4.76 4.42 3h96A1 ASN 25 HB2 -0.39 -0.02 0.06 -0.04 2.88 2.50 3h96A1 ASN 25 HB3 -0.31 0.05 0.06 -0.04 2.79 2.55 3h96A1 ASN 25 HD21 -0.08 -0.00 0.03 -0.04 7.03 6.94 3h96A1 ASN 25 HD22 -0.15 0.01 0.02 -0.04 7.74 7.58 3h96A1 PHE 26 H 0.13 0.29 -0.78 -0.55 8.34 7.43 3h96A1 PHE 26 HA 0.02 0.19 0.70 -0.75 4.62 4.78 3h96A1 PHE 26 HB2 0.05 0.09 -0.18 -0.04 3.15 3.07 3h96A1 PHE 26 HB3 0.04 0.04 0.01 -0.04 3.06 3.11 3h96A1 PHE 26 HD2 0.05 0.05 -0.08 -0.04 7.28 7.25 3h96A1 PHE 26 HE2 0.14 -0.03 -0.06 -0.04 7.38 7.39 3h96A1 PHE 26 HZ 0.24 -0.02 -0.03 -0.04 7.32 7.47 3h96A1 GLU 27 H 0.12 0.28 -0.44 -0.55 8.60 8.02 3h96A1 GLU 27 HA 0.10 0.10 0.57 -0.75 4.29 4.31 3h96A1 GLU 27 HB2 0.07 0.04 0.12 -0.04 2.09 2.29 3h96A1 GLU 27 HB3 0.08 0.01 0.08 -0.04 1.99 2.12 3h96A1 GLU 27 HG2 0.05 -0.04 0.08 -0.04 2.34 2.39 3h96A1 GLU 27 HG3 0.05 -0.07 0.04 -0.04 2.34 2.32 3h96A1 GLY 28 H 0.07 0.11 0.24 -0.55 8.43 8.30 3h96A1 GLY 28 HA2 0.05 -0.05 0.36 -0.51 4.01 3.86 3h96A1 GLY 28 HA3 0.08 0.04 0.48 -0.51 4.01 4.10 3h96A1 ALA 29 H 0.11 0.52 -0.14 -0.55 8.40 8.34 3h96A1 ALA 29 HA 0.15 0.10 0.55 -0.75 4.34 4.38 3h96A1 ALA 29 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 3h96A1 PRO 30 HA -0.12 0.08 0.36 -0.51 4.44 4.25 3h96A1 PRO 30 HB2 -1.43 0.20 0.16 -0.04 2.28 1.16 3h96A1 PRO 30 HB3 -0.66 -0.09 0.11 -0.04 2.02 1.33 3h96A1 PRO 30 HG2 -0.23 0.03 0.19 -0.04 2.03 1.98 3h96A1 PRO 30 HG3 -0.12 -0.02 0.12 -0.04 2.03 1.96 3h96A1 PRO 30 HD2 -0.17 0.25 0.26 -0.04 3.68 3.98 3h96A1 PRO 30 HD3 0.05 0.05 0.31 -0.04 3.65 4.02 3h96A1 VAL 32 HA 0.06 0.14 0.41 -0.75 4.13 3.98 3h96A1 VAL 32 HB -0.01 -0.01 -0.04 -0.04 2.12 2.01 3h96A1 VAL 32 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.87 3h96A1 VAL 32 HG23 -0.19 -0.02 -0.28 -0.04 0.95 0.43 3h96A1 LEU 33 H -0.46 0.47 0.25 -0.55 8.37 8.09 3h96A1 LEU 33 HA -0.40 0.15 0.74 -0.75 4.35 4.09 3h96A1 LEU 33 HB2 -0.42 -0.11 0.18 -0.04 1.64 1.25 3h96A1 LEU 33 HB3 -0.42 -0.05 -0.11 -0.04 1.64 1.02 3h96A1 LEU 33 HG -2.12 0.09 -0.03 -0.04 1.64 -0.47 3h96A1 LEU 33 HD13 -0.42 -0.00 -0.06 -0.04 0.93 0.41 3h96A1 LEU 33 HD23 -0.69 0.02 -0.19 -0.04 0.89 -0.01 3h96A1 VAL 34 H -0.26 0.67 0.16 -0.55 8.24 8.26 3h96A1 VAL 34 HA -0.10 0.15 0.72 -0.75 4.13 4.15 3h96A1 VAL 34 HB -0.33 -0.03 0.13 -0.04 2.12 1.85 3h96A1 VAL 34 HG13 -0.09 -0.03 -0.27 -0.04 0.97 0.54 3h96A1 VAL 34 HG23 -0.34 0.04 -0.17 -0.04 0.95 0.43 3h96A1 HIS 35 H 0.15 0.76 0.41 -0.55 8.41 9.18 3h96A1 HIS 35 HA -0.06 0.23 1.04 -0.75 4.63 5.08 3h96A1 HIS 35 HB2 -0.07 -0.03 0.24 -0.04 3.26 3.37 3h96A1 HIS 35 HB3 -0.06 -0.02 0.02 -0.04 3.20 3.10 3h96A1 HIS 35 HD2 -0.15 0.12 -0.15 -0.04 6.97 6.75 3h96A1 HIS 35 HE1 -0.08 0.00 -0.11 -0.04 7.75 7.52 3h96A1 HIS 36 H -0.20 0.66 0.36 -0.55 8.41 8.69 3h96A1 HIS 36 HA 0.05 0.22 0.83 -0.75 4.63 4.97 3h96A1 HIS 36 HB2 0.10 -0.07 -0.04 -0.04 3.26 3.22 3h96A1 HIS 36 HB3 0.08 0.08 -0.22 -0.04 3.20 3.10 3h96A1 HIS 36 HD2 -0.06 0.28 -0.22 -0.04 6.97 6.92 3h96A1 HIS 36 HE1 0.17 -0.05 -0.17 -0.04 7.75 7.66 3h96A1 VAL 37 H 0.14 0.28 0.07 -0.55 8.24 8.19 3h96A1 VAL 37 HA -0.03 0.00 0.77 -0.75 4.13 4.11 3h96A1 VAL 37 HB 0.02 0.00 -0.28 -0.04 2.12 1.82 3h96A1 VAL 37 HG13 0.04 0.03 -0.22 -0.04 0.97 0.77 3h96A1 VAL 37 HG23 0.00 0.00 -0.44 -0.04 0.95 0.48 3h96A1 GLY 38 H 0.02 0.59 0.08 -0.55 8.43 8.58 3h96A1 GLY 38 HA2 0.11 0.05 0.33 -0.51 4.01 4.00 3h96A1 GLY 38 HA3 0.05 -0.06 0.41 -0.51 4.01 3.90 3h96A1 ARG 39 H 0.08 0.14 0.20 -0.55 8.46 8.33 3h96A1 ARG 39 HA 0.03 0.18 0.40 -0.75 4.34 4.20 3h96A1 ARG 39 HB2 0.03 0.08 0.10 -0.04 1.90 2.07 3h96A1 ARG 39 HB3 0.05 0.09 0.10 -0.04 1.80 2.01 3h96A1 ARG 39 HG2 0.07 -0.09 -0.02 -0.04 1.67 1.59 3h96A1 ARG 39 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.50 3h96A1 ARG 39 HD2 -0.00 0.05 -0.06 -0.04 3.22 3.17 3h96A1 ARG 39 HD3 0.07 0.07 -0.10 -0.04 3.22 3.21 3h96A1 LYS 40 H 0.03 -0.21 -0.38 -0.55 8.42 7.31 3h96A1 LYS 40 HA 0.00 0.28 0.85 -0.75 4.32 4.70 3h96A1 LYS 40 HB2 0.00 -0.09 0.05 -0.04 1.87 1.79 3h96A1 LYS 40 HB3 -0.00 0.05 0.02 -0.04 1.79 1.82 3h96A1 LYS 40 HG2 -0.01 0.15 -0.18 -0.04 1.46 1.38 3h96A1 LYS 40 HG3 -0.02 -0.09 -0.16 -0.04 1.46 1.15 3h96A1 LYS 40 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.56 3h96A1 LYS 40 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 3h96A1 LYS 40 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 3h96A1 LYS 40 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 3h96A1 THR 41 H 0.02 -0.19 -0.02 -0.55 8.28 7.54 3h96A1 THR 41 HA 0.01 0.22 0.31 -0.75 4.39 4.17 3h96A1 THR 41 HB 0.01 0.08 0.02 -0.04 4.32 4.38 3h96A1 THR 41 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 3h96A1 GLY 42 H 0.02 0.36 0.04 -0.55 8.43 8.31 3h96A1 GLY 42 HA2 0.01 0.09 0.21 -0.51 4.01 3.82 3h96A1 GLY 42 HA3 0.01 0.16 0.47 -0.51 4.01 4.14 3h96A1 LYS 43 H 0.01 -0.10 -0.09 -0.55 8.42 7.68 3h96A1 LYS 43 HA -0.01 0.23 0.60 -0.75 4.32 4.39 3h96A1 LYS 43 HB2 -0.00 -0.14 0.04 -0.04 1.87 1.72 3h96A1 LYS 43 HB3 -0.01 0.15 -0.08 -0.04 1.79 1.80 3h96A1 LYS 43 HG2 -0.00 0.09 -0.10 -0.04 1.46 1.41 3h96A1 LYS 43 HG3 0.00 -0.04 -0.10 -0.04 1.46 1.29 3h96A1 LYS 43 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 3h96A1 LYS 43 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 3h96A1 LYS 43 HE2 -0.01 -0.06 -0.08 -0.04 2.99 2.80 3h96A1 LYS 43 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.96 3h96A1 ALA 44 H -0.03 0.16 0.20 -0.55 8.40 8.18 3h96A1 ALA 44 HA -0.07 0.18 0.54 -0.75 4.34 4.23 3h96A1 ALA 44 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3h96A1 ALA 45 H -0.29 0.72 0.46 -0.55 8.40 8.74 3h96A1 ALA 45 HA -0.16 0.14 0.71 -0.75 4.34 4.28 3h96A1 ALA 45 HB3 -0.38 -0.01 -0.10 -0.04 1.41 0.87 3h96A1 VAL 46 H -0.15 0.27 0.13 -0.55 8.24 7.94 3h96A1 VAL 46 HA -0.31 0.35 0.90 -0.75 4.13 4.31 3h96A1 VAL 46 HB -0.25 -0.03 0.05 -0.04 2.12 1.85 3h96A1 VAL 46 HG13 -0.45 0.01 -0.27 -0.04 0.97 0.21 3h96A1 VAL 46 HG23 -0.60 -0.01 -0.23 -0.04 0.95 0.07 3h96A1 THR 47 H -0.11 0.63 0.25 -0.55 8.28 8.50 3h96A1 THR 47 HA -0.05 0.20 0.98 -0.75 4.39 4.76 3h96A1 THR 47 HB -0.27 -0.02 0.10 -0.04 4.32 4.08 3h96A1 THR 47 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 3h96A1 PRO 48 HA -0.33 0.43 0.68 -0.51 4.44 4.71 3h96A1 PRO 48 HB2 -0.44 0.09 0.01 -0.04 2.28 1.90 3h96A1 PRO 48 HB3 -0.37 0.02 -0.07 -0.04 2.02 1.56 3h96A1 PRO 48 HG2 -0.24 0.00 0.05 -0.04 2.03 1.81 3h96A1 PRO 48 HG3 -0.33 0.02 0.01 -0.04 2.03 1.69 3h96A1 PRO 48 HD2 -0.04 0.03 0.19 -0.04 3.68 3.81 3h96A1 PRO 48 HD3 -0.17 0.18 0.11 -0.04 3.65 3.73 3h96A1 TYR 51 HA 0.18 -0.09 0.34 -0.75 4.56 4.25 3h96A1 TYR 51 HB2 0.04 -0.05 -0.05 -0.04 3.06 2.96 3h96A1 TYR 51 HB3 0.01 -0.04 -0.06 -0.04 2.98 2.86 3h96A1 TYR 51 HD2 0.05 0.06 -0.73 -0.04 7.15 6.49 3h96A1 TYR 51 HE2 0.06 -0.02 -0.04 -0.04 6.85 6.81 3h96A1 LEU 52 H 0.42 0.47 0.29 -0.55 8.37 9.00 3h96A1 LEU 52 HA 0.11 0.25 0.94 -0.75 4.35 4.90 3h96A1 LEU 52 HB2 0.30 0.00 0.02 -0.04 1.64 1.93 3h96A1 LEU 52 HB3 0.47 -0.12 0.13 -0.04 1.64 2.08 3h96A1 LEU 52 HG 0.23 0.21 -0.18 -0.04 1.64 1.86 3h96A1 LEU 52 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 3h96A1 LEU 52 HD23 0.15 -0.06 -0.02 -0.04 0.89 0.92 3h96A1 PRO 53 HA 0.23 0.06 0.67 -0.51 4.44 4.89 3h96A1 PRO 53 HB2 0.14 0.08 0.02 -0.04 2.28 2.48 3h96A1 PRO 53 HB3 0.28 -0.00 0.11 -0.04 2.02 2.37 3h96A1 PRO 53 HG2 0.10 0.01 0.06 -0.04 2.03 2.16 3h96A1 PRO 53 HG3 0.14 0.05 0.07 -0.04 2.03 2.25 3h96A1 PRO 53 HD2 0.09 0.07 0.21 -0.04 3.68 4.00 3h96A1 PRO 53 HD3 -0.06 0.30 0.16 -0.04 3.65 4.02 3h96A1 SER 54 H 0.01 0.47 0.31 -0.55 8.46 8.70 3h96A1 SER 54 HA 0.38 0.03 0.52 -0.75 4.49 4.67 3h96A1 SER 54 HB2 -0.20 0.00 0.02 -0.04 3.95 3.74 3h96A1 SER 54 HB3 -0.03 0.33 0.25 -0.04 3.93 4.44 3h96A1 ASP 55 H 0.18 0.12 0.15 -0.55 8.40 8.31 3h96A1 ASP 55 HA 0.07 0.25 0.74 -0.75 4.63 4.94 3h96A1 ASP 55 HB2 0.08 -0.05 0.10 -0.04 2.71 2.80 3h96A1 ASP 55 HB3 0.05 -0.00 0.11 -0.04 2.70 2.82 3h96A1 ASP 56 H 0.09 -0.08 -0.34 -0.55 8.40 7.52 3h96A1 ASP 56 HA 0.04 0.22 0.63 -0.75 4.63 4.77 3h96A1 ASP 56 HB2 0.08 -0.03 -0.09 -0.04 2.71 2.63 3h96A1 ASP 56 HB3 0.04 0.02 -0.04 -0.04 2.70 2.68 3h96A1 ASP 57 H 0.04 0.02 -0.15 -0.55 8.40 7.75 3h96A1 ASP 57 HA 0.00 0.25 0.85 -0.75 4.63 4.98 3h96A1 ASP 57 HB2 0.02 -0.00 -0.24 -0.04 2.71 2.45 3h96A1 ASP 57 HB3 -0.01 -0.09 0.05 -0.04 2.70 2.61 3h96A1 PRO 58 HA -0.02 0.07 0.53 -0.51 4.44 4.51 3h96A1 PRO 58 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 3h96A1 PRO 58 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 3h96A1 PRO 58 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 3h96A1 PRO 58 HG3 -0.00 0.07 0.00 -0.04 2.03 2.06 3h96A1 PRO 58 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 3h96A1 PRO 58 HD3 0.00 0.20 -0.05 -0.04 3.65 3.77 3h96A1 GLY 59 H -0.06 0.15 0.15 -0.55 8.43 8.12 3h96A1 GLY 59 HA2 -0.16 -0.01 0.36 -0.51 4.01 3.70 3h96A1 GLY 59 HA3 -0.12 0.16 0.72 -0.51 4.01 4.27 3h96A1 THR 60 H -0.08 0.42 -0.28 -0.55 8.28 7.79 3h96A1 THR 60 HA -0.13 0.30 0.93 -0.75 4.39 4.74 3h96A1 THR 60 HB -0.14 0.03 0.10 -0.04 4.32 4.26 3h96A1 THR 60 HG23 -0.36 -0.02 -0.20 -0.04 1.22 0.60 3h96A1 ILE 61 H -0.21 0.57 0.34 -0.55 8.25 8.40 3h96A1 ILE 61 HA -0.15 0.12 0.81 -0.75 4.18 4.20 3h96A1 ILE 61 HB -0.20 0.08 -0.06 -0.04 1.89 1.66 3h96A1 ILE 61 HG12 -0.18 0.06 -0.01 -0.04 1.49 1.31 3h96A1 ILE 61 HG13 -0.17 -0.10 -0.22 -0.04 1.21 0.68 3h96A1 ILE 61 HG23 -0.38 -0.01 -0.21 -0.04 0.93 0.29 3h96A1 ILE 61 HD13 -0.43 0.01 -0.17 -0.04 0.88 0.25 3h96A1 TYR 62 H 0.11 0.67 0.26 -0.55 8.29 8.79 3h96A1 TYR 62 HA -0.08 0.30 1.11 -0.75 4.56 5.14 3h96A1 TYR 62 HB2 -0.00 0.05 0.16 -0.04 3.06 3.22 3h96A1 TYR 62 HB3 -0.32 -0.01 -0.02 -0.04 2.98 2.60 3h96A1 TYR 62 HD2 0.02 0.14 -0.22 -0.04 7.15 7.04 3h96A1 TYR 62 HE2 0.03 -0.09 -0.08 -0.04 6.85 6.66 3h96A1 VAL 63 H -0.03 0.57 0.33 -0.55 8.24 8.56 3h96A1 VAL 63 HA 0.02 0.28 0.94 -0.75 4.13 4.61 3h96A1 VAL 63 HB 0.03 -0.03 0.02 -0.04 2.12 2.09 3h96A1 VAL 63 HG13 -0.04 0.03 -0.21 -0.04 0.97 0.71 3h96A1 VAL 63 HG23 0.09 -0.02 -0.14 -0.04 0.95 0.85 3h96A1 PHE 64 H 0.42 0.29 0.14 -0.55 8.34 8.64 3h96A1 PHE 64 HA 0.29 0.29 0.86 -0.75 4.62 5.30 3h96A1 PHE 64 HB2 0.41 -0.02 0.15 -0.04 3.15 3.65 3h96A1 PHE 64 HB3 0.42 0.01 -0.06 -0.04 3.06 3.39 3h96A1 PHE 64 HD2 0.11 0.04 -0.06 -0.04 7.28 7.33 3h96A1 PHE 64 HE2 -0.06 0.02 -0.18 -0.04 7.38 7.11 3h96A1 PHE 64 HZ -0.08 0.03 -0.12 -0.04 7.32 7.10 3h96A1 ALA 65 H 0.19 0.84 0.17 -0.55 8.40 9.06 3h96A1 ALA 65 HA 0.14 0.04 0.56 -0.75 4.34 4.32 3h96A1 ALA 65 HB3 -0.52 -0.00 0.16 -0.04 1.41 1.01 3h96A1 SER 66 H 0.37 0.48 -0.06 -0.55 8.46 8.71 3h96A1 SER 66 HA 0.12 0.16 0.23 -0.75 4.49 4.24 3h96A1 SER 66 HB2 -0.10 -0.05 -0.01 -0.04 3.95 3.74 3h96A1 SER 66 HB3 0.51 0.06 -0.04 -0.04 3.93 4.41 3h96A1 LYS 67 H 0.10 0.10 0.02 -0.55 8.42 8.09 3h96A1 LYS 67 HA 0.01 0.01 0.32 -0.75 4.32 3.91 3h96A1 LYS 67 HB2 -0.05 -0.07 -0.09 -0.04 1.87 1.62 3h96A1 LYS 67 HB3 -0.08 0.27 -0.03 -0.04 1.79 1.90 3h96A1 LYS 67 HG2 -0.05 -0.01 0.10 -0.04 1.46 1.46 3h96A1 LYS 67 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3h96A1 LYS 67 HD2 0.02 -0.08 -0.02 -0.04 1.69 1.56 3h96A1 LYS 67 HD3 -0.05 -0.08 -0.13 -0.04 1.68 1.38 3h96A1 LYS 67 HE2 -0.02 0.08 -0.38 -0.04 2.99 2.62 3h96A1 LYS 67 HE3 -0.04 0.08 -0.09 -0.04 2.99 2.91 3h96A1 ALA 68 H -0.43 0.03 -0.29 -0.55 8.40 7.16 3h96A1 ALA 68 HA -1.43 0.01 0.21 -0.75 4.34 2.37 3h96A1 ALA 68 HB3 -0.19 0.03 -0.05 -0.04 1.41 1.16 3h96A1 GLY 69 H -0.37 0.52 -0.40 -0.55 8.43 7.63 3h96A1 GLY 69 HA2 -0.03 0.07 0.26 -0.51 4.01 3.80 3h96A1 GLY 69 HA3 0.01 -0.03 0.27 -0.51 4.01 3.75 3h96A1 ALA 70 H -0.12 0.41 -0.25 -0.55 8.40 7.89 3h96A1 ALA 70 HA -0.04 0.05 0.56 -0.75 4.34 4.16 3h96A1 ALA 70 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.37 3h96A1 ALA 71 H -0.03 0.04 0.13 -0.55 8.40 8.01 3h96A1 ALA 71 HA -0.02 0.16 0.26 -0.75 4.34 3.98 3h96A1 ALA 71 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 3h96A1 SER 72 H -0.03 0.01 -0.23 -0.55 8.46 7.66 3h96A1 SER 72 HA -0.01 0.17 0.72 -0.75 4.49 4.62 3h96A1 SER 72 HB2 -0.00 -0.08 -0.00 -0.04 3.95 3.82 3h96A1 SER 72 HB3 0.02 0.13 -0.04 -0.04 3.93 3.99 3h96A1 ASN 73 H 0.00 0.09 0.09 -0.55 8.53 8.16 3h96A1 ASN 73 HA -0.19 0.24 0.64 -0.75 4.76 4.70 3h96A1 ASN 73 HB2 0.08 -0.07 0.06 -0.04 2.88 2.91 3h96A1 ASN 73 HB3 -0.40 -0.02 0.04 -0.04 2.79 2.37 3h96A1 ASN 73 HD21 -0.20 0.05 0.04 -0.04 7.03 6.88 3h96A1 ASN 73 HD22 0.03 -0.06 0.04 -0.04 7.74 7.71 3h96A1 PRO 74 HA -0.07 0.14 0.51 -0.51 4.44 4.51 3h96A1 PRO 74 HB2 -0.54 -0.13 0.01 -0.04 2.28 1.57 3h96A1 PRO 74 HB3 -0.10 0.10 0.08 -0.04 2.02 2.06 3h96A1 PRO 74 HG2 -1.50 -0.13 0.03 -0.04 2.03 0.39 3h96A1 PRO 74 HG3 -0.46 0.00 -0.02 -0.04 2.03 1.51 3h96A1 PRO 74 HD2 -0.49 0.10 0.21 -0.04 3.68 3.46 3h96A1 PRO 74 HD3 -0.24 0.37 0.04 -0.04 3.65 3.77 3h96A1 ALA 75 H 0.04 0.20 0.14 -0.55 8.40 8.22 3h96A1 ALA 75 HA 0.18 0.13 0.31 -0.75 4.34 4.21 3h96A1 ALA 75 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 3h96A1 TRP 76 H 0.06 0.12 -0.23 -0.55 7.97 7.37 3h96A1 TRP 76 HA -0.21 0.02 0.27 -0.75 4.62 3.95 3h96A1 TRP 76 HB2 -0.75 0.06 -0.05 -0.04 3.23 2.45 3h96A1 TRP 76 HB3 -0.73 0.02 -0.01 -0.04 3.23 2.47 3h96A1 TRP 76 HD1 -0.01 -0.02 -0.02 -0.04 7.22 7.12 3h96A1 TRP 76 HE1 0.05 0.02 -0.01 -0.04 10.20 10.22 3h96A1 TRP 76 HE3 -0.09 -0.05 -0.53 -0.04 7.59 6.88 3h96A1 TRP 76 HZ2 0.10 0.12 -0.05 -0.04 7.44 7.57 3h96A1 TRP 76 HZ3 0.04 0.00 -0.24 -0.04 7.13 6.90 3h96A1 TRP 76 HH2 0.07 -0.05 -0.52 -0.04 7.19 6.66 3h96A1 TYR 77 H -0.74 0.28 -0.50 -0.55 8.29 6.78 3h96A1 TYR 77 HA -0.36 0.04 0.26 -0.75 4.56 3.74 3h96A1 TYR 77 HB2 -1.08 -0.03 0.05 -0.04 3.06 1.96 3h96A1 TYR 77 HB3 -0.79 0.26 0.08 -0.04 2.98 2.49 3h96A1 TYR 77 HD2 -0.94 -0.01 -0.08 -0.04 7.15 6.08 3h96A1 TYR 77 HE2 -0.33 0.01 -0.07 -0.04 6.85 6.41 3h96A1 TYR 78 H -0.19 0.31 -0.11 -0.55 8.29 7.75 3h96A1 TYR 78 HA -0.40 0.06 0.30 -0.75 4.56 3.77 3h96A1 TYR 78 HB2 -0.04 0.04 0.07 -0.04 3.06 3.09 3h96A1 TYR 78 HB3 -0.06 -0.00 -0.02 -0.04 2.98 2.85 3h96A1 TYR 78 HD2 -0.04 0.01 -0.04 -0.04 7.15 7.05 3h96A1 TYR 78 HE2 0.08 0.06 -0.08 -0.04 6.85 6.86 3h96A1 ASN 79 H 0.09 0.41 -0.25 -0.55 8.53 8.23 3h96A1 ASN 79 HA 0.09 0.01 0.54 -0.75 4.76 4.65 3h96A1 ASN 79 HB2 0.21 0.09 0.09 -0.04 2.88 3.22 3h96A1 ASN 79 HB3 0.24 -0.07 -0.05 -0.04 2.79 2.87 3h96A1 ASN 79 HD21 0.28 -0.07 -0.23 -0.04 7.03 6.97 3h96A1 ASN 79 HD22 0.88 0.01 -0.33 -0.04 7.74 8.26 3h96A1 LEU 80 H 0.07 0.71 -0.11 -0.55 8.37 8.49 3h96A1 LEU 80 HA 0.07 0.06 0.44 -0.75 4.35 4.16 3h96A1 LEU 80 HB2 0.11 0.10 0.07 -0.04 1.64 1.88 3h96A1 LEU 80 HB3 0.08 -0.04 -0.11 -0.04 1.64 1.53 3h96A1 LEU 80 HG 0.22 0.08 -0.05 -0.04 1.64 1.84 3h96A1 LEU 80 HD13 0.16 -0.01 -0.18 -0.04 0.93 0.86 3h96A1 LEU 80 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 3h96A1 THR 81 H -0.20 0.51 -0.07 -0.55 8.28 7.98 3h96A1 THR 81 HA -0.06 0.03 0.18 -0.75 4.39 3.79 3h96A1 THR 81 HB -0.14 -0.01 -0.00 -0.04 4.32 4.13 3h96A1 THR 81 HG23 -0.31 0.01 -0.06 -0.04 1.22 0.82 3h96A1 THR 82 H -0.04 0.35 -0.38 -0.55 8.28 7.66 3h96A1 THR 82 HA -0.01 0.06 0.68 -0.75 4.39 4.37 3h96A1 THR 82 HB 0.02 0.06 0.22 -0.04 4.32 4.59 3h96A1 THR 82 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.12 3h96A1 ALA 83 H 0.02 0.44 -0.03 -0.55 8.40 8.28 3h96A1 ALA 83 HA 0.01 0.07 0.46 -0.75 4.34 4.13 3h96A1 ALA 83 HB3 0.03 -0.01 0.20 -0.04 1.41 1.60 3h96A1 GLY 84 H 0.01 0.61 -0.07 -0.55 8.43 8.42 3h96A1 GLY 84 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 3h96A1 GLY 84 HA3 0.01 0.12 0.65 -0.51 4.01 4.28 3h96A1 THR 85 H 0.02 0.22 -0.38 -0.55 8.28 7.59 3h96A1 THR 85 HA 0.01 0.00 0.86 -0.75 4.39 4.51 3h96A1 THR 85 HB 0.01 0.00 0.16 -0.04 4.32 4.44 3h96A1 THR 85 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 3h96A1 ALA 86 H 0.00 0.54 0.37 -0.55 8.40 8.76 3h96A1 ALA 86 HA 0.01 0.13 0.69 -0.75 4.34 4.42 3h96A1 ALA 86 HB3 0.02 0.06 -0.07 -0.04 1.41 1.38 3h96A1 GLN 87 H -0.02 0.40 0.29 -0.55 8.47 8.60 3h96A1 GLN 87 HA -0.13 0.26 0.89 -0.75 4.36 4.63 3h96A1 GLN 87 HB2 -0.14 -0.04 -0.03 -0.04 2.15 1.90 3h96A1 GLN 87 HB3 -0.30 -0.04 0.06 -0.04 2.02 1.70 3h96A1 GLN 87 HG2 -0.32 0.08 -0.11 -0.04 2.40 2.01 3h96A1 GLN 87 HG3 -0.16 -0.03 -0.14 -0.04 2.39 2.02 3h96A1 GLN 87 HE21 -0.22 -0.00 -0.08 -0.04 6.97 6.63 3h96A1 GLN 87 HE22 -0.21 -0.03 -0.07 -0.04 7.69 7.35 3h96A1 VAL 88 H -0.33 0.62 0.29 -0.55 8.24 8.28 3h96A1 VAL 88 HA -0.10 0.28 1.10 -0.75 4.13 4.65 3h96A1 VAL 88 HB -0.27 0.11 -0.14 -0.04 2.12 1.77 3h96A1 VAL 88 HG13 -0.16 -0.04 -0.29 -0.04 0.97 0.43 3h96A1 VAL 88 HG23 -0.71 0.00 -0.23 -0.04 0.95 -0.03 3h96A1 GLU 89 H -0.17 0.55 0.31 -0.55 8.60 8.75 3h96A1 GLU 89 HA -0.10 0.34 1.02 -0.75 4.29 4.80 3h96A1 GLU 89 HB2 -0.24 -0.12 0.13 -0.04 2.09 1.82 3h96A1 GLU 89 HB3 0.18 0.17 0.02 -0.04 1.99 2.32 3h96A1 GLU 89 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 3h96A1 GLU 89 HG3 0.01 -0.11 -0.20 -0.04 2.34 1.99 3h96A1 VAL 90 H 0.04 0.41 -0.03 -0.55 8.24 8.11 3h96A1 VAL 90 HA 0.26 0.18 0.76 -0.75 4.13 4.58 3h96A1 VAL 90 HB 0.15 -0.07 -0.03 -0.04 2.12 2.12 3h96A1 VAL 90 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 3h96A1 VAL 90 HG23 -0.21 -0.00 -0.31 -0.04 0.95 0.39 3h96A1 GLY 91 H 0.10 0.24 0.16 -0.55 8.43 8.39 3h96A1 GLY 91 HA2 -0.07 0.28 0.41 -0.51 4.01 4.12 3h96A1 GLY 91 HA3 0.03 -0.06 0.44 -0.51 4.01 3.91 3h96A1 THR 92 H 0.01 0.09 0.20 -0.55 8.28 8.03 3h96A1 THR 92 HA -0.01 0.17 0.62 -0.75 4.39 4.41 3h96A1 THR 92 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 3h96A1 THR 92 HG23 -0.04 0.00 -0.00 -0.04 1.22 1.14 3h96A1 GLU 93 H 0.08 0.49 -0.15 -0.55 8.60 8.47 3h96A1 GLU 93 HA 0.07 0.17 0.77 -0.75 4.29 4.54 3h96A1 GLU 93 HB2 0.21 0.11 0.07 -0.04 2.09 2.45 3h96A1 GLU 93 HB3 0.24 -0.04 0.04 -0.04 1.99 2.19 3h96A1 GLU 93 HG2 0.06 0.03 -0.07 -0.04 2.34 2.32 3h96A1 GLU 93 HG3 0.06 -0.09 -0.02 -0.04 2.34 2.25 3h96A1 THR 94 H 0.09 0.30 0.16 -0.55 8.28 8.28 3h96A1 THR 94 HA -0.15 0.38 0.90 -0.75 4.39 4.76 3h96A1 THR 94 HB -0.02 -0.05 0.12 -0.04 4.32 4.32 3h96A1 THR 94 HG23 -0.15 -0.02 -0.12 -0.04 1.22 0.89 3h96A1 TYR 95 H -0.45 0.56 0.33 -0.55 8.29 8.18 3h96A1 TYR 95 HA -0.05 0.08 0.59 -0.75 4.56 4.42 3h96A1 TYR 95 HB2 -0.04 0.10 0.17 -0.04 3.06 3.24 3h96A1 TYR 95 HB3 -0.04 0.06 -0.01 -0.04 2.98 2.95 3h96A1 TYR 95 HD2 -0.05 0.16 -0.28 -0.04 7.15 6.95 3h96A1 TYR 95 HE2 -0.07 0.01 -0.15 -0.04 6.85 6.59 3h96A1 ALA 96 H 0.12 0.18 0.22 -0.55 8.40 8.36 3h96A1 ALA 96 HA -0.02 0.22 0.79 -0.75 4.34 4.58 3h96A1 ALA 96 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 3h96A1 VAL 97 H 0.01 0.64 0.38 -0.55 8.24 8.72 3h96A1 VAL 97 HA 0.07 0.00 0.67 -0.75 4.13 4.12 3h96A1 VAL 97 HB -0.02 0.00 -0.20 -0.04 2.12 1.87 3h96A1 VAL 97 HG13 0.00 -0.06 -0.27 -0.04 0.97 0.60 3h96A1 VAL 97 HG23 0.14 0.00 -0.54 -0.04 0.95 0.52 3h96A1 GLY 98 H 0.01 0.67 0.25 -0.55 8.43 8.82 3h96A1 GLY 98 HA2 0.01 0.21 0.94 -0.51 4.01 4.66 3h96A1 GLY 98 HA3 0.01 0.04 0.38 -0.51 4.01 3.92 3h96A1 VAL 99 H 0.01 0.75 0.19 -0.55 8.24 8.64 3h96A1 VAL 99 HA 0.02 0.31 0.99 -0.75 4.13 4.69 3h96A1 VAL 99 HB 0.01 0.01 -0.08 -0.04 2.12 2.02 3h96A1 VAL 99 HG13 0.03 -0.04 -0.36 -0.04 0.97 0.56 3h96A1 VAL 99 HG23 0.03 -0.02 -0.38 -0.04 0.95 0.54 3h96A1 THR 100 H 0.04 0.51 0.31 -0.55 8.28 8.59 3h96A1 THR 100 HA 0.03 0.16 0.68 -0.75 4.39 4.51 3h96A1 THR 100 HB 0.04 0.02 0.05 -0.04 4.32 4.39 3h96A1 THR 100 HG23 0.02 0.00 -0.15 -0.04 1.22 1.06 3h96A1 GLU 101 H 0.05 0.19 0.16 -0.55 8.60 8.45 3h96A1 GLU 101 HA 0.09 0.16 0.98 -0.75 4.29 4.77 3h96A1 GLU 101 HB2 0.08 -0.00 0.03 -0.04 2.09 2.15 3h96A1 GLU 101 HB3 0.06 -0.03 0.08 -0.04 1.99 2.07 3h96A1 GLU 101 HG2 0.07 0.03 -0.20 -0.04 2.34 2.20 3h96A1 GLU 101 HG3 0.12 0.14 0.09 -0.04 2.34 2.65 3h96A1 VAL 102 H 0.08 0.71 0.34 -0.55 8.24 8.82 3h96A1 VAL 102 HA 0.05 0.11 0.75 -0.75 4.13 4.29 3h96A1 VAL 102 HB 0.01 0.00 0.04 -0.04 2.12 2.13 3h96A1 VAL 102 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.68 3h96A1 VAL 102 HG23 0.10 0.01 -0.16 -0.04 0.95 0.86 3h96A1 THR 103 H 0.03 0.17 0.18 -0.55 8.28 8.11 3h96A1 THR 103 HA 0.02 0.26 0.97 -0.75 4.39 4.89 3h96A1 THR 103 HB 0.02 -0.07 0.14 -0.04 4.32 4.36 3h96A1 THR 103 HG23 0.03 0.03 -0.20 -0.04 1.22 1.04 3h96A1 GLY 104 H 0.01 0.19 0.15 -0.55 8.43 8.23 3h96A1 GLY 104 HA2 0.01 0.12 0.34 -0.51 4.01 3.96 3h96A1 GLY 104 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 3h96A1 GLU 105 H 0.01 0.18 0.20 -0.55 8.60 8.44 3h96A1 GLU 105 HA 0.01 0.08 0.41 -0.75 4.29 4.04 3h96A1 GLU 105 HB2 0.01 0.02 0.12 -0.04 2.09 2.19 3h96A1 GLU 105 HB3 0.01 0.05 0.06 -0.04 1.99 2.08 3h96A1 GLU 105 HG2 0.01 -0.04 0.11 -0.04 2.34 2.38 3h96A1 GLU 105 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 3h96A1 ASP 106 H 0.01 0.14 -0.06 -0.55 8.40 7.94 3h96A1 ASP 106 HA 0.00 0.06 0.47 -0.75 4.63 4.41 3h96A1 ASP 106 HB2 0.01 0.11 0.10 -0.04 2.71 2.89 3h96A1 ASP 106 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 3h96A1 ARG 107 H 0.01 0.32 -0.55 -0.55 8.46 7.68 3h96A1 ARG 107 HA 0.00 0.04 0.34 -0.75 4.34 3.98 3h96A1 ARG 107 HB2 0.02 -0.05 -0.34 -0.04 1.90 1.49 3h96A1 ARG 107 HB3 0.02 0.08 -0.09 -0.04 1.80 1.77 3h96A1 ARG 107 HG2 0.11 -0.08 -0.06 -0.04 1.67 1.60 3h96A1 ARG 107 HG3 0.05 0.14 0.08 -0.04 1.67 1.90 3h96A1 ARG 107 HD2 0.03 0.29 -0.01 -0.04 3.22 3.49 3h96A1 ARG 107 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09 3h96A1 ASP 108 H 0.03 0.39 -0.21 -0.55 8.40 8.06 3h96A1 ASP 108 HA 0.08 0.03 0.31 -0.75 4.63 4.29 3h96A1 ASP 108 HB2 0.02 0.10 0.15 -0.04 2.71 2.94 3h96A1 ASP 108 HB3 0.03 -0.01 -0.04 -0.04 2.70 2.64 3h96A1 ARG 109 H 0.02 0.50 -0.23 -0.55 8.46 8.21 3h96A1 ARG 109 HA 0.04 0.08 0.54 -0.75 4.34 4.24 3h96A1 ARG 109 HB2 0.01 -0.02 0.05 -0.04 1.90 1.91 3h96A1 ARG 109 HB3 0.02 0.00 0.05 -0.04 1.80 1.83 3h96A1 ARG 109 HG2 -0.00 0.02 0.12 -0.04 1.67 1.77 3h96A1 ARG 109 HG3 -0.01 0.04 -0.09 -0.04 1.67 1.56 3h96A1 ARG 109 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 3h96A1 ARG 109 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 3h96A1 ILE 110 H -0.01 0.50 -0.12 -0.55 8.25 8.07 3h96A1 ILE 110 HA -0.03 0.03 0.41 -0.75 4.18 3.84 3h96A1 ILE 110 HB -0.13 0.08 0.16 -0.04 1.89 1.96 3h96A1 ILE 110 HG12 -0.46 -0.03 -0.01 -0.04 1.49 0.95 3h96A1 ILE 110 HG13 -0.17 -0.03 0.01 -0.04 1.21 0.98 3h96A1 ILE 110 HG23 -0.23 -0.00 -0.13 -0.04 0.93 0.53 3h96A1 ILE 110 HD13 -0.64 -0.00 -0.10 -0.04 0.88 0.11 3h96A1 TYR 111 H 0.23 0.76 -0.03 -0.55 8.29 8.70 3h96A1 TYR 111 HA 0.19 0.01 0.35 -0.75 4.56 4.35 3h96A1 TYR 111 HB2 0.14 0.08 0.02 -0.04 3.06 3.27 3h96A1 TYR 111 HB3 0.07 0.04 -0.01 -0.04 2.98 3.04 3h96A1 TYR 111 HD2 0.23 0.02 -0.21 -0.04 7.15 7.15 3h96A1 TYR 111 HE2 0.26 0.00 -0.20 -0.04 6.85 6.88 3h96A1 SER 112 H 0.14 0.66 -0.25 -0.55 8.46 8.47 3h96A1 SER 112 HA 0.11 -0.03 0.34 -0.75 4.49 4.16 3h96A1 SER 112 HB2 0.04 0.07 0.07 -0.04 3.95 4.08 3h96A1 SER 112 HB3 0.04 -0.07 0.03 -0.04 3.93 3.88 3h96A1 GLU 113 H 0.01 0.45 -0.24 -0.55 8.60 8.27 3h96A1 GLU 113 HA -0.03 0.01 0.48 -0.75 4.29 3.99 3h96A1 GLU 113 HB2 0.01 -0.01 0.12 -0.04 2.09 2.16 3h96A1 GLU 113 HB3 0.01 0.10 0.16 -0.04 1.99 2.22 3h96A1 GLU 113 HG2 0.02 -0.02 0.00 -0.04 2.34 2.31 3h96A1 GLU 113 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.21 3h96A1 GLN 114 H -0.15 0.55 -0.06 -0.55 8.47 8.26 3h96A1 GLN 114 HA -0.24 0.06 0.44 -0.75 4.36 3.87 3h96A1 GLN 114 HB2 -0.66 0.02 0.09 -0.04 2.15 1.56 3h96A1 GLN 114 HB3 -1.05 0.07 0.14 -0.04 2.02 1.15 3h96A1 GLN 114 HG2 -2.67 -0.06 -0.05 -0.04 2.40 -0.42 3h96A1 GLN 114 HG3 -1.58 -0.04 -0.18 -0.04 2.39 0.56 3h96A1 GLN 114 HE21 -0.36 0.16 -0.01 -0.04 6.97 6.71 3h96A1 GLN 114 HE22 -1.28 -0.09 -0.01 -0.04 7.69 6.27 3h96A1 ALA 115 H -0.26 0.65 -0.16 -0.55 8.40 8.09 3h96A1 ALA 115 HA -0.03 0.07 0.28 -0.75 4.34 3.91 3h96A1 ALA 115 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 3h96A1 ARG 116 H -0.06 0.43 -0.33 -0.55 8.46 7.94 3h96A1 ARG 116 HA -0.04 -0.01 0.51 -0.75 4.34 4.05 3h96A1 ARG 116 HB2 -0.03 0.03 0.13 -0.04 1.90 2.00 3h96A1 ARG 116 HB3 -0.05 0.14 0.17 -0.04 1.80 2.02 3h96A1 ARG 116 HG2 -0.05 0.02 -0.16 -0.04 1.67 1.44 3h96A1 ARG 116 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.60 3h96A1 ARG 116 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.10 3h96A1 ARG 116 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 3h96A1 ARG 117 H -0.11 0.45 -0.15 -0.55 8.46 8.09 3h96A1 ARG 117 HA -0.24 0.01 0.51 -0.75 4.34 3.86 3h96A1 ARG 117 HB2 -0.11 0.12 0.21 -0.04 1.90 2.08 3h96A1 ARG 117 HB3 -0.49 -0.03 0.08 -0.04 1.80 1.32 3h96A1 ARG 117 HG2 -0.14 -0.06 0.05 -0.04 1.67 1.48 3h96A1 ARG 117 HG3 -0.10 0.07 0.08 -0.04 1.67 1.69 3h96A1 ARG 117 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3h96A1 ARG 117 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 3h96A1 TYR 118 H -0.02 0.50 -0.14 -0.55 8.29 8.08 3h96A1 TYR 118 HA 0.01 0.19 0.92 -0.75 4.56 4.92 3h96A1 TYR 118 HB2 0.05 0.03 0.17 -0.04 3.06 3.27 3h96A1 TYR 118 HB3 0.19 -0.14 0.10 -0.04 2.98 3.09 3h96A1 TYR 118 HD2 -0.06 -0.03 0.01 -0.04 7.15 7.03 3h96A1 TYR 118 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 3h96A1 PRO 119 HA 0.02 0.18 0.30 -0.51 4.44 4.43 3h96A1 PRO 119 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.22 3h96A1 PRO 119 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 3h96A1 PRO 119 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.99 3h96A1 PRO 119 HG3 -0.03 0.22 0.05 -0.04 2.03 2.24 3h96A1 PRO 119 HD2 -0.01 0.03 0.13 -0.04 3.68 3.80 3h96A1 PRO 119 HD3 -0.07 0.34 -0.38 -0.04 3.65 3.50 3h96A1 GLY 120 H 0.00 0.18 -0.30 -0.55 8.43 7.76 3h96A1 GLY 120 HA2 -0.23 0.03 0.56 -0.51 4.01 3.86 3h96A1 GLY 120 HA3 -0.28 0.08 0.26 -0.51 4.01 3.55 3h96A1 PHE 121 H 0.08 0.77 -0.06 -0.55 8.34 8.58 3h96A1 PHE 121 HA -0.39 -0.00 0.45 -0.75 4.62 3.92 3h96A1 PHE 121 HB2 -0.23 0.19 0.02 -0.04 3.15 3.09 3h96A1 PHE 121 HB3 -0.34 -0.04 -0.04 -0.04 3.06 2.60 3h96A1 PHE 121 HD2 -0.09 0.09 0.03 -0.04 7.28 7.27 3h96A1 PHE 121 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 3h96A1 PHE 121 HZ 0.08 0.05 0.02 -0.04 7.32 7.43 3h96A1 ALA 122 H 0.03 0.37 -0.19 -0.55 8.40 8.05 3h96A1 ALA 122 HA 0.17 0.04 0.47 -0.75 4.34 4.26 3h96A1 ALA 122 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 3h96A1 ASP 123 H -0.13 0.32 -0.18 -0.55 8.40 7.86 3h96A1 ASP 123 HA -0.01 0.02 0.50 -0.75 4.63 4.39 3h96A1 ASP 123 HB2 -0.07 -0.02 0.12 -0.04 2.71 2.70 3h96A1 ASP 123 HB3 -0.20 0.16 0.18 -0.04 2.70 2.81 3h96A1 TYR 124 H -0.29 0.43 -0.19 -0.55 8.29 7.69 3h96A1 TYR 124 HA -0.02 0.06 0.21 -0.75 4.56 4.07 3h96A1 TYR 124 HB2 0.11 0.12 0.06 -0.04 3.06 3.30 3h96A1 TYR 124 HB3 0.02 -0.04 -0.01 -0.04 2.98 2.90 3h96A1 TYR 124 HD2 -0.20 0.03 -0.14 -0.04 7.15 6.80 3h96A1 TYR 124 HE2 -0.73 0.02 -0.07 -0.04 6.85 6.03 3h96A1 GLU 125 H 0.15 0.35 -0.35 -0.55 8.60 8.20 3h96A1 GLU 125 HA 0.01 0.04 0.41 -0.75 4.29 4.00 3h96A1 GLU 125 HB2 0.06 0.12 0.13 -0.04 2.09 2.36 3h96A1 GLU 125 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 3h96A1 GLU 125 HG2 -0.13 -0.02 0.05 -0.04 2.34 2.20 3h96A1 GLU 125 HG3 -0.24 -0.04 0.02 -0.04 2.34 2.04 3h96A1 LYS 126 H 0.04 0.41 -0.16 -0.55 8.42 8.15 3h96A1 LYS 126 HA 0.01 0.01 0.59 -0.75 4.32 4.17 3h96A1 LYS 126 HB2 0.01 0.05 0.16 -0.04 1.87 2.06 3h96A1 LYS 126 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 3h96A1 LYS 126 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 3h96A1 LYS 126 HG3 0.01 0.22 0.06 -0.04 1.46 1.71 3h96A1 LYS 126 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 3h96A1 LYS 126 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3h96A1 LYS 126 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 3h96A1 LYS 126 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3h96A1 LYS 127 H 0.05 0.60 -0.01 -0.55 8.42 8.50 3h96A1 LYS 127 HA 0.02 -0.03 0.55 -0.75 4.32 4.10 3h96A1 LYS 127 HB2 0.07 0.09 0.17 -0.04 1.87 2.16 3h96A1 LYS 127 HB3 0.02 0.14 0.07 -0.04 1.79 1.99 3h96A1 LYS 127 HG2 0.03 -0.09 0.06 -0.04 1.46 1.42 3h96A1 LYS 127 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 3h96A1 LYS 127 HD2 0.06 -0.12 -0.03 -0.04 1.69 1.56 3h96A1 LYS 127 HD3 0.11 0.03 -0.03 -0.04 1.68 1.75 3h96A1 LYS 127 HE2 0.01 0.24 -0.01 -0.04 2.99 3.19 3h96A1 LYS 127 HE3 0.01 -0.09 0.02 -0.04 2.99 2.90 3h96A1 THR 128 H 0.02 0.30 -0.34 -0.55 8.28 7.71 3h96A1 THR 128 HA -0.01 0.20 0.90 -0.75 4.39 4.73 3h96A1 THR 128 HB -0.03 -0.14 0.16 -0.04 4.32 4.27 3h96A1 THR 128 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.03 3h96A1 ALA 129 H -0.00 0.35 -0.31 -0.55 8.40 7.89 3h96A1 ALA 129 HA -0.02 -0.07 0.41 -0.75 4.34 3.90 3h96A1 ALA 129 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 3h96A1 GLY 130 H -0.02 0.10 0.16 -0.55 8.43 8.12 3h96A1 GLY 130 HA2 -0.01 -0.07 0.30 -0.51 4.01 3.72 3h96A1 GLY 130 HA3 -0.01 0.11 0.46 -0.51 4.01 4.07 3h96A1 ILE 131 H -0.02 0.52 -0.31 -0.55 8.25 7.89 3h96A1 ILE 131 HA -0.01 0.09 0.87 -0.75 4.18 4.37 3h96A1 ILE 131 HB -0.02 0.10 0.08 -0.04 1.89 2.01 3h96A1 ILE 131 HG12 -0.01 -0.07 -0.13 -0.04 1.49 1.24 3h96A1 ILE 131 HG13 -0.01 0.07 -0.42 -0.04 1.21 0.81 3h96A1 ILE 131 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.83 3h96A1 ILE 131 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 3h96A1 ARG 132 H -0.03 0.63 0.28 -0.55 8.46 8.79 3h96A1 ARG 132 HA -0.03 0.05 0.51 -0.75 4.34 4.12 3h96A1 ARG 132 HB2 -0.06 -0.06 0.08 -0.04 1.90 1.82 3h96A1 ARG 132 HB3 -0.03 0.12 -0.17 -0.04 1.80 1.67 3h96A1 ARG 132 HG2 -0.04 0.06 -0.11 -0.04 1.67 1.53 3h96A1 ARG 132 HG3 -0.07 -0.08 -0.46 -0.04 1.67 1.02 3h96A1 ARG 132 HD2 -0.12 -0.10 -0.22 -0.04 3.22 2.74 3h96A1 ARG 132 HD3 -0.05 -0.01 -0.16 -0.04 3.22 2.96 3h96A1 THR 133 H -0.05 0.13 0.09 -0.55 8.28 7.90 3h96A1 THR 133 HA -0.08 0.12 0.74 -0.75 4.39 4.42 3h96A1 THR 133 HB -0.06 -0.03 0.10 -0.04 4.32 4.30 3h96A1 THR 133 HG23 -0.06 0.01 -0.16 -0.04 1.22 0.96 3h96A1 ILE 134 H -0.12 0.13 0.01 -0.55 8.25 7.72 3h96A1 ILE 134 HA -0.08 0.18 0.33 -0.75 4.18 3.85 3h96A1 ILE 134 HB -0.09 -0.06 0.03 -0.04 1.89 1.73 3h96A1 ILE 134 HG12 0.02 0.13 -0.10 -0.04 1.49 1.50 3h96A1 ILE 134 HG13 -0.03 0.03 -0.12 -0.04 1.21 1.04 3h96A1 ILE 134 HG23 0.36 0.03 -0.37 -0.04 0.93 0.91 3h96A1 ILE 134 HD13 0.16 -0.00 -0.18 -0.04 0.88 0.81 3h96A1 PRO 135 HA -0.07 0.09 0.49 -0.51 4.44 4.44 3h96A1 PRO 135 HB2 -0.42 -0.10 0.02 -0.04 2.28 1.74 3h96A1 PRO 135 HB3 -0.27 0.04 0.06 -0.04 2.02 1.81 3h96A1 PRO 135 HG2 -1.45 -0.04 0.10 -0.04 2.03 0.59 3h96A1 PRO 135 HG3 -0.57 0.09 0.09 -0.04 2.03 1.60 3h96A1 PRO 135 HD2 -0.35 0.16 0.25 -0.04 3.68 3.71 3h96A1 PRO 135 HD3 -0.27 0.38 0.33 -0.04 3.65 4.05 3h96A1 VAL 136 H 0.04 0.25 0.26 -0.55 8.24 8.24 3h96A1 VAL 136 HA -0.02 0.32 1.00 -0.75 4.13 4.67 3h96A1 VAL 136 HB 0.03 -0.04 0.19 -0.04 2.12 2.26 3h96A1 VAL 136 HG13 -0.22 -0.00 -0.13 -0.04 0.97 0.58 3h96A1 VAL 136 HG23 0.27 0.03 -0.11 -0.04 0.95 1.10 3h96A1 LEU 137 H 0.05 0.55 0.24 -0.55 8.37 8.67 3h96A1 LEU 137 HA 0.11 0.17 1.18 -0.75 4.35 5.06 3h96A1 LEU 137 HB2 0.18 -0.06 -0.03 -0.04 1.64 1.69 3h96A1 LEU 137 HB3 0.12 0.09 -0.07 -0.04 1.64 1.74 3h96A1 LEU 137 HG 0.28 -0.06 -0.25 -0.04 1.64 1.57 3h96A1 LEU 137 HD13 0.28 0.00 -0.14 -0.04 0.93 1.03 3h96A1 LEU 137 HD23 0.18 0.02 -0.17 -0.04 0.89 0.88 3h96A1 ALA 138 H 0.10 0.61 0.31 -0.55 8.40 8.88 3h96A1 ALA 138 HA -0.05 0.28 0.95 -0.75 4.34 4.77 3h96A1 ALA 138 HB3 0.10 -0.02 0.00 -0.04 1.41 1.45 3h96A1 LEU 139 H -0.12 0.78 0.30 -0.55 8.37 8.78 3h96A1 LEU 139 HA -0.02 0.27 0.89 -0.75 4.35 4.74 3h96A1 LEU 139 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.56 3h96A1 LEU 139 HB3 -0.05 -0.02 -0.11 -0.04 1.64 1.42 3h96A1 LEU 139 HG -0.03 0.01 -0.26 -0.04 1.64 1.32 3h96A1 LEU 139 HD13 -0.10 -0.00 -0.21 -0.04 0.93 0.58 3h96A1 LEU 139 HD23 0.02 0.02 -0.33 -0.04 0.89 0.56 3h96A1 THR 140 H -0.01 0.65 0.24 -0.55 8.28 8.61 3h96A1 THR 140 HA -0.06 0.23 0.87 -0.75 4.39 4.67 3h96A1 THR 140 HB -0.01 -0.07 0.08 -0.04 4.32 4.27 3h96A1 THR 140 HG23 -0.04 0.05 -0.21 -0.04 1.22 0.98 3h96A1 ARG 141 H -0.06 0.63 0.27 -0.55 8.46 8.75 3h96A1 ARG 141 HA 0.09 0.15 0.42 -0.75 4.34 4.24 3h96A1 ARG 141 HB2 -0.42 0.07 0.20 -0.04 1.90 1.71 3h96A1 ARG 141 HB3 -0.22 -0.07 0.18 -0.04 1.80 1.64 3h96A1 ARG 141 HG2 -0.24 -0.02 -0.12 -0.04 1.67 1.25 3h96A1 ARG 141 HG3 -0.53 0.07 0.06 -0.04 1.67 1.23 3h96A1 ARG 141 HD2 -1.18 -0.01 0.01 -0.04 3.22 2.00 3h96A1 ARG 141 HD3 -0.41 -0.05 -0.00 -0.04 3.22 2.73 3h96A1 THR 142 H 0.05 0.49 0.13 -0.55 8.28 8.40 3h96A1 THR 142 HA -0.03 0.25 0.54 -0.75 4.39 4.40 3h96A1 THR 142 HB -0.00 0.00 0.06 -0.04 4.32 4.33 3h96A1 THR 142 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.11