============================================================================= 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 3 1.000 37.507 -1.290 -9.238 -99.200 -91.000 TYR 21 0.840 38.431 3.147 -5.440 -99.200 -91.000 TYR 22 0.840 42.834 9.742 -9.375 -99.200 -91.000 HIS 30 0.900 49.150 18.250 -9.810 -99.200 -91.000 TYR 34 0.840 36.664 12.097 -18.673 -99.200 -91.000 TRP 35 1.040 28.812 10.653 -14.626 -99.200 -91.000 TRP6 35 1.020 29.200 8.313 -14.568 -99.200 -91.000 TYR 48 0.840 30.407 21.874 -18.313 -99.200 -91.000 TYR 53 0.840 24.510 14.212 -14.342 -99.200 -91.000 PHE 62 1.000 36.521 12.125 -0.923 -99.200 -91.000 PHE 68 1.000 36.794 10.487 -10.885 -99.200 -91.000 TYR 83 0.840 25.494 7.799 -17.846 -99.200 -91.000 PHE 96 1.000 35.553 0.574 -14.829 -99.200 -91.000 HIS 105 0.900 8.821 4.580 -7.420 -99.200 -91.000 HIS 106 0.900 6.850 -1.922 -11.080 -99.200 -91.000 HIS 107 0.900 0.408 -0.335 -8.937 -99.200 -91.000 HIS 108 0.900 4.267 3.905 -3.553 -99.200 -91.000 HIS 109 0.900 -4.419 -1.282 -5.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xedB1 PRO 3 HA 0.11 -0.08 0.21 -0.51 4.44 4.16 1xedB1 PRO 3 HB2 0.13 -0.04 0.13 -0.04 2.28 2.46 1xedB1 PRO 3 HB3 0.09 -0.04 0.10 -0.04 2.02 2.13 1xedB1 PRO 3 HG2 0.17 0.05 0.17 -0.04 2.03 2.38 1xedB1 PRO 3 HG3 0.11 -0.02 0.09 -0.04 2.03 2.18 1xedB1 PRO 3 HD2 0.13 0.03 0.02 -0.04 3.68 3.82 1xedB1 PRO 3 HD3 0.09 -0.05 0.05 -0.04 3.65 3.70 1xedB1 ILE 4 H 0.18 0.08 0.10 -0.55 8.25 8.06 1xedB1 ILE 4 HA 0.20 0.40 0.93 -0.75 4.18 4.95 1xedB1 ILE 4 HB 0.23 -0.03 -0.15 -0.04 1.89 1.91 1xedB1 ILE 4 HG12 0.23 0.08 -0.10 -0.04 1.49 1.65 1xedB1 ILE 4 HG13 0.16 -0.16 -0.13 -0.04 1.21 1.04 1xedB1 ILE 4 HG23 0.12 0.04 -0.20 -0.04 0.93 0.85 1xedB1 ILE 4 HD13 0.14 -0.03 -0.35 -0.04 0.88 0.59 1xedB1 PHE 5 H 0.13 0.64 0.37 -0.55 8.34 8.92 1xedB1 PHE 5 HA -0.45 0.13 0.84 -0.75 4.62 4.39 1xedB1 PHE 5 HB2 -0.09 0.05 -0.09 -0.04 3.15 2.97 1xedB1 PHE 5 HB3 -0.12 -0.01 0.05 -0.04 3.06 2.95 1xedB1 PHE 5 HD2 -0.22 -0.02 -0.06 -0.04 7.28 6.93 1xedB1 PHE 5 HE2 -0.19 -0.04 -0.02 -0.04 7.38 7.10 1xedB1 PHE 5 HZ -0.12 -0.05 -0.01 -0.04 7.32 7.10 1xedB1 GLY 6 H -2.24 0.27 0.19 -0.55 8.43 6.10 1xedB1 GLY 6 HA2 -0.68 0.22 0.52 -0.51 4.01 3.56 1xedB1 GLY 6 HA3 -0.77 0.06 0.36 -0.51 4.01 3.15 1xedB1 PRO 7 HA -0.09 0.04 0.68 -0.51 4.44 4.56 1xedB1 PRO 7 HB2 0.01 0.11 -0.03 -0.04 2.28 2.32 1xedB1 PRO 7 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1xedB1 PRO 7 HG2 0.07 0.02 0.07 -0.04 2.03 2.14 1xedB1 PRO 7 HG3 -0.06 -0.02 0.07 -0.04 2.03 1.98 1xedB1 PRO 7 HD2 -0.12 0.09 0.06 -0.04 3.68 3.66 1xedB1 PRO 7 HD3 -0.19 0.28 0.20 -0.04 3.65 3.90 1xedB1 GLU 8 H 0.11 0.16 0.25 -0.55 8.60 8.57 1xedB1 GLU 8 HA 0.18 0.22 0.47 -0.75 4.29 4.41 1xedB1 GLU 8 HB2 0.14 0.01 0.22 -0.04 2.09 2.42 1xedB1 GLU 8 HB3 0.07 -0.04 0.13 -0.04 1.99 2.11 1xedB1 GLU 8 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1xedB1 GLU 8 HG3 -0.07 0.10 0.16 -0.04 2.34 2.49 1xedB1 GLU 9 H 0.07 0.12 -0.10 -0.55 8.60 8.15 1xedB1 GLU 9 HA 0.09 0.25 0.93 -0.75 4.29 4.80 1xedB1 GLU 9 HB2 0.05 0.02 -0.10 -0.04 2.09 2.01 1xedB1 GLU 9 HB3 0.04 -0.07 0.02 -0.04 1.99 1.95 1xedB1 GLU 9 HG2 0.05 -0.05 -0.29 -0.04 2.34 2.00 1xedB1 GLU 9 HG3 0.06 0.13 0.03 -0.04 2.34 2.52 1xedB1 VAL 10 H 0.08 0.86 0.37 -0.55 8.24 9.00 1xedB1 VAL 10 HA 0.03 0.11 0.91 -0.75 4.13 4.43 1xedB1 VAL 10 HB 0.07 -0.02 0.04 -0.04 2.12 2.16 1xedB1 VAL 10 HG13 -0.00 -0.00 -0.16 -0.04 0.97 0.76 1xedB1 VAL 10 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 1xedB1 ASN 11 H 0.02 0.21 0.20 -0.55 8.53 8.42 1xedB1 ASN 11 HA 0.04 0.35 1.12 -0.75 4.76 5.51 1xedB1 ASN 11 HB2 0.02 -0.03 0.11 -0.04 2.88 2.93 1xedB1 ASN 11 HB3 0.02 0.03 0.07 -0.04 2.79 2.87 1xedB1 ASN 11 HD21 0.03 0.00 -0.10 -0.04 7.03 6.92 1xedB1 ASN 11 HD22 0.02 0.00 -0.04 -0.04 7.74 7.69 1xedB1 SER 12 H 0.03 0.67 0.49 -0.55 8.46 9.10 1xedB1 SER 12 HA 0.01 0.13 0.68 -0.75 4.49 4.55 1xedB1 SER 12 HB2 0.01 0.03 -0.36 -0.04 3.95 3.59 1xedB1 SER 12 HB3 0.02 -0.02 -0.18 -0.04 3.93 3.71 1xedB1 VAL 13 H 0.01 0.18 0.16 -0.55 8.24 8.04 1xedB1 VAL 13 HA 0.02 0.28 0.90 -0.75 4.13 4.59 1xedB1 VAL 13 HB -0.02 -0.01 -0.00 -0.04 2.12 2.05 1xedB1 VAL 13 HG13 -0.08 0.04 -0.02 -0.04 0.97 0.86 1xedB1 VAL 13 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 1xedB1 GLU 14 H 0.07 0.38 0.06 -0.55 8.60 8.56 1xedB1 GLU 14 HA 0.06 0.15 0.35 -0.75 4.29 4.10 1xedB1 GLU 14 HB2 0.17 -0.07 0.12 -0.04 2.09 2.27 1xedB1 GLU 14 HB3 0.07 0.03 0.08 -0.04 1.99 2.13 1xedB1 GLU 14 HG2 0.06 -0.05 -0.17 -0.04 2.34 2.14 1xedB1 GLU 14 HG3 0.07 0.33 -0.10 -0.04 2.34 2.60 1xedB1 GLY 15 H 0.05 0.67 0.20 -0.55 8.43 8.81 1xedB1 GLY 15 HA2 0.04 -0.02 0.34 -0.51 4.01 3.87 1xedB1 GLY 15 HA3 0.11 0.10 0.58 -0.51 4.01 4.30 1xedB1 ASN 16 H 0.05 0.40 -0.45 -0.55 8.53 7.98 1xedB1 ASN 16 HA 0.02 0.09 0.56 -0.75 4.76 4.67 1xedB1 ASN 16 HB2 0.01 0.15 0.11 -0.04 2.88 3.11 1xedB1 ASN 16 HB3 -0.00 0.11 0.16 -0.04 2.79 3.02 1xedB1 ASN 16 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 1xedB1 ASN 16 HD22 -0.01 0.03 0.09 -0.04 7.74 7.82 1xedB1 SER 17 H -0.01 0.17 0.26 -0.55 8.46 8.33 1xedB1 SER 17 HA -0.05 0.31 1.03 -0.75 4.49 5.03 1xedB1 SER 17 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.94 1xedB1 SER 17 HB3 -0.05 0.04 0.01 -0.04 3.93 3.89 1xedB1 VAL 18 H -0.08 0.61 0.35 -0.55 8.24 8.57 1xedB1 VAL 18 HA -0.05 0.14 0.71 -0.75 4.13 4.17 1xedB1 VAL 18 HB -0.09 -0.01 -0.12 -0.04 2.12 1.87 1xedB1 VAL 18 HG13 -0.05 0.02 0.00 -0.04 0.97 0.90 1xedB1 VAL 18 HG23 -0.03 0.03 -0.36 -0.04 0.95 0.54 1xedB1 SER 19 H -0.08 0.25 0.17 -0.55 8.46 8.26 1xedB1 SER 19 HA -0.16 0.31 1.00 -0.75 4.49 4.89 1xedB1 SER 19 HB2 -0.07 -0.01 0.07 -0.04 3.95 3.89 1xedB1 SER 19 HB3 -0.09 0.01 -0.09 -0.04 3.93 3.71 1xedB1 ILE 20 H -0.28 0.66 0.28 -0.55 8.25 8.36 1xedB1 ILE 20 HA -0.18 0.13 0.89 -0.75 4.18 4.27 1xedB1 ILE 20 HB -0.68 -0.03 0.14 -0.04 1.89 1.28 1xedB1 ILE 20 HG12 -0.18 0.06 -0.22 -0.04 1.49 1.10 1xedB1 ILE 20 HG13 -0.32 -0.04 -0.36 -0.04 1.21 0.45 1xedB1 ILE 20 HG23 -0.27 0.01 -0.12 -0.04 0.93 0.51 1xedB1 ILE 20 HD13 -0.39 0.00 -0.16 -0.04 0.88 0.29 1xedB1 THR 21 H -0.14 0.20 0.14 -0.55 8.28 7.93 1xedB1 THR 21 HA -0.28 0.30 1.16 -0.75 4.39 4.82 1xedB1 THR 21 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 1xedB1 THR 21 HG23 -0.25 0.01 -0.21 -0.04 1.22 0.73 1xedB1 CYS 22 H -0.58 0.56 0.36 -0.55 8.50 8.29 1xedB1 CYS 22 HA -0.19 0.30 1.18 -0.75 4.58 5.11 1xedB1 CYS 22 HB2 -1.24 -0.03 0.08 -0.04 2.97 1.74 1xedB1 CYS 22 HB3 -0.31 0.06 -0.05 -0.04 2.97 2.63 1xedB1 TYR 23 H 0.20 0.77 0.42 -0.55 8.29 9.13 1xedB1 TYR 23 HA -0.09 0.30 1.10 -0.75 4.56 5.12 1xedB1 TYR 23 HB2 0.14 -0.10 0.10 -0.04 3.06 3.16 1xedB1 TYR 23 HB3 -0.03 0.09 0.02 -0.04 2.98 3.03 1xedB1 TYR 23 HD2 -0.01 0.08 -0.15 -0.04 7.15 7.03 1xedB1 TYR 23 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.66 1xedB1 TYR 24 H -0.21 0.92 0.42 -0.55 8.29 8.87 1xedB1 TYR 24 HA 0.12 0.22 0.72 -0.75 4.56 4.87 1xedB1 TYR 24 HB2 0.11 -0.05 0.02 -0.04 3.06 3.09 1xedB1 TYR 24 HB3 0.17 -0.04 -0.27 -0.04 2.98 2.81 1xedB1 TYR 24 HD2 0.23 0.08 -0.47 -0.04 7.15 6.95 1xedB1 TYR 24 HE2 0.12 -0.05 -0.35 -0.04 6.85 6.53 1xedB1 PRO 25 HA 0.09 0.15 0.53 -0.51 4.44 4.70 1xedB1 PRO 25 HB2 0.13 -0.13 0.16 -0.04 2.28 2.40 1xedB1 PRO 25 HB3 0.09 0.02 0.11 -0.04 2.02 2.19 1xedB1 PRO 25 HG2 0.11 -0.04 0.10 -0.04 2.03 2.16 1xedB1 PRO 25 HG3 0.11 0.12 0.10 -0.04 2.03 2.32 1xedB1 PRO 25 HD2 0.23 0.00 0.16 -0.04 3.68 4.03 1xedB1 PRO 25 HD3 0.21 0.39 0.15 -0.04 3.65 4.36 1xedB1 PRO 26 HA 0.15 0.14 0.37 -0.51 4.44 4.59 1xedB1 PRO 26 HB2 0.02 -0.10 0.12 -0.04 2.28 2.28 1xedB1 PRO 26 HB3 0.01 0.14 0.11 -0.04 2.02 2.23 1xedB1 PRO 26 HG2 -0.02 0.00 0.03 -0.04 2.03 2.00 1xedB1 PRO 26 HG3 -0.09 0.15 -0.11 -0.04 2.03 1.93 1xedB1 PRO 26 HD2 0.03 -0.01 0.17 -0.04 3.68 3.82 1xedB1 PRO 26 HD3 0.01 0.26 0.33 -0.04 3.65 4.21 1xedB1 THR 27 H 0.13 0.48 -0.64 -0.55 8.28 7.70 1xedB1 THR 27 HA 0.03 0.09 0.45 -0.75 4.39 4.21 1xedB1 THR 27 HB 0.02 -0.05 0.10 -0.04 4.32 4.34 1xedB1 THR 27 HG23 0.06 0.04 -0.04 -0.04 1.22 1.24 1xedB1 SER 28 H -0.01 0.13 0.16 -0.55 8.46 8.20 1xedB1 SER 28 HA -0.12 0.14 0.31 -0.75 4.49 4.07 1xedB1 SER 28 HB2 0.00 0.05 0.15 -0.04 3.95 4.11 1xedB1 SER 28 HB3 0.00 -0.07 0.13 -0.04 3.93 3.94 1xedB1 VAL 29 H -0.05 0.06 -0.12 -0.55 8.24 7.59 1xedB1 VAL 29 HA -0.05 0.07 0.39 -0.75 4.13 3.78 1xedB1 VAL 29 HB 0.01 0.04 -0.02 -0.04 2.12 2.10 1xedB1 VAL 29 HG13 0.05 0.00 0.04 -0.04 0.97 1.02 1xedB1 VAL 29 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.91 1xedB1 ASN 30 H -0.05 0.08 -0.22 -0.55 8.53 7.79 1xedB1 ASN 30 HA -0.17 -0.02 0.34 -0.75 4.76 4.16 1xedB1 ASN 30 HB2 0.05 0.21 0.11 -0.04 2.88 3.21 1xedB1 ASN 30 HB3 -0.45 0.04 -0.05 -0.04 2.79 2.28 1xedB1 ASN 30 HD21 0.08 -0.08 0.07 -0.04 7.03 7.06 1xedB1 ASN 30 HD22 0.19 0.50 0.20 -0.04 7.74 8.59 1xedB1 ARG 31 H -0.12 0.34 -0.44 -0.55 8.46 7.69 1xedB1 ARG 31 HA 0.03 0.08 0.40 -0.75 4.34 4.09 1xedB1 ARG 31 HB2 -0.17 0.13 0.03 -0.04 1.90 1.85 1xedB1 ARG 31 HB3 0.02 -0.10 -0.00 -0.04 1.80 1.67 1xedB1 ARG 31 HG2 0.19 -0.07 -0.04 -0.04 1.67 1.71 1xedB1 ARG 31 HG3 0.20 0.04 -0.15 -0.04 1.67 1.72 1xedB1 ARG 31 HD2 0.03 0.09 -0.51 -0.04 3.22 2.79 1xedB1 ARG 31 HD3 0.01 -0.11 -0.14 -0.04 3.22 2.94 1xedB1 HIS 32 H -0.25 0.28 -0.15 -0.55 8.41 7.75 1xedB1 HIS 32 HA -0.00 0.08 0.68 -0.75 4.63 4.64 1xedB1 HIS 32 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 1xedB1 HIS 32 HB3 -0.00 -0.06 0.03 -0.04 3.20 3.12 1xedB1 HIS 32 HD2 0.00 -0.08 -0.03 -0.04 6.97 6.81 1xedB1 HIS 32 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.64 1xedB1 THR 33 H -0.01 0.39 0.02 -0.55 8.28 8.13 1xedB1 THR 33 HA 0.01 -0.12 0.34 -0.75 4.39 3.86 1xedB1 THR 33 HB -0.15 0.30 0.10 -0.04 4.32 4.53 1xedB1 THR 33 HG23 -0.05 0.01 -0.00 -0.04 1.22 1.13 1xedB1 ARG 34 H -0.01 -0.01 0.19 -0.55 8.46 8.07 1xedB1 ARG 34 HA -0.04 0.12 0.52 -0.75 4.34 4.19 1xedB1 ARG 34 HB2 0.01 -0.07 0.11 -0.04 1.90 1.90 1xedB1 ARG 34 HB3 0.01 -0.04 0.16 -0.04 1.80 1.88 1xedB1 ARG 34 HG2 0.08 0.34 0.02 -0.04 1.67 2.08 1xedB1 ARG 34 HG3 0.11 0.02 -0.53 -0.04 1.67 1.22 1xedB1 ARG 34 HD2 0.03 -0.12 -0.03 -0.04 3.22 3.06 1xedB1 ARG 34 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1xedB1 LYS 35 H -0.12 0.01 0.28 -0.55 8.42 8.04 1xedB1 LYS 35 HA -0.43 0.40 0.97 -0.75 4.32 4.50 1xedB1 LYS 35 HB2 -0.47 -0.15 0.05 -0.04 1.87 1.26 1xedB1 LYS 35 HB3 -1.75 0.07 0.02 -0.04 1.79 0.09 1xedB1 LYS 35 HG2 -0.26 -0.00 0.02 -0.04 1.46 1.17 1xedB1 LYS 35 HG3 -0.40 -0.04 -0.06 -0.04 1.46 0.92 1xedB1 LYS 35 HD2 -0.67 -0.03 -0.16 -0.04 1.69 0.78 1xedB1 LYS 35 HD3 -0.42 0.04 -0.40 -0.04 1.68 0.86 1xedB1 LYS 35 HE2 0.03 -0.13 -0.18 -0.04 2.99 2.67 1xedB1 LYS 35 HE3 -0.60 0.14 -0.15 -0.04 2.99 2.35 1xedB1 TYR 36 H -0.38 0.62 0.29 -0.55 8.29 8.28 1xedB1 TYR 36 HA 0.11 0.20 1.05 -0.75 4.56 5.17 1xedB1 TYR 36 HB2 0.09 -0.05 -0.05 -0.04 3.06 3.00 1xedB1 TYR 36 HB3 0.02 -0.01 -0.31 -0.04 2.98 2.64 1xedB1 TYR 36 HD2 0.04 0.06 -0.57 -0.04 7.15 6.64 1xedB1 TYR 36 HE2 0.04 0.13 -0.72 -0.04 6.85 6.26 1xedB1 TRP 37 H 0.46 0.46 0.29 -0.55 7.97 8.64 1xedB1 TRP 37 HA 0.23 0.36 0.95 -0.75 4.62 5.41 1xedB1 TRP 37 HB2 0.21 0.02 -0.06 -0.04 3.23 3.37 1xedB1 TRP 37 HB3 0.19 -0.04 0.17 -0.04 3.23 3.51 1xedB1 TRP 37 HD1 0.26 -0.09 -0.11 -0.04 7.22 7.23 1xedB1 TRP 37 HE1 0.12 0.01 -0.16 -0.04 10.20 10.13 1xedB1 TRP 37 HE3 0.14 0.04 -0.13 -0.04 7.59 7.60 1xedB1 TRP 37 HZ2 -0.63 0.02 -0.16 -0.04 7.44 6.63 1xedB1 TRP 37 HZ3 0.09 -0.00 -0.23 -0.04 7.13 6.94 1xedB1 TRP 37 HH2 -0.02 0.01 -0.18 -0.04 7.19 6.96 1xedB1 CYS 38 H -0.11 0.65 0.27 -0.55 8.50 8.76 1xedB1 CYS 38 HA -0.14 0.15 0.94 -0.75 4.58 4.78 1xedB1 CYS 38 HB2 -0.10 0.01 -0.65 -0.04 2.97 2.20 1xedB1 CYS 38 HB3 -0.00 -0.12 -0.49 -0.04 2.97 2.32 1xedB1 ARG 39 H -0.19 0.53 0.21 -0.55 8.46 8.46 1xedB1 ARG 39 HA -0.67 0.22 0.91 -0.75 4.34 4.05 1xedB1 ARG 39 HB2 -0.21 -0.04 0.05 -0.04 1.90 1.65 1xedB1 ARG 39 HB3 -0.21 -0.08 0.18 -0.04 1.80 1.65 1xedB1 ARG 39 HG2 -0.43 0.15 -0.01 -0.04 1.67 1.34 1xedB1 ARG 39 HG3 -1.07 0.03 -0.01 -0.04 1.67 0.59 1xedB1 ARG 39 HD2 -0.09 -0.08 -0.01 -0.04 3.22 3.01 1xedB1 ARG 39 HD3 -0.14 -0.04 -0.00 -0.04 3.22 3.00 1xedB1 GLN 40 H -0.36 0.62 0.13 -0.55 8.47 8.32 1xedB1 GLN 40 HA -0.14 0.13 -0.48 -0.75 4.36 3.12 1xedB1 GLN 40 HB2 -0.16 -0.01 0.10 -0.04 2.15 2.04 1xedB1 GLN 40 HB3 -0.10 0.01 0.13 -0.04 2.02 2.01 1xedB1 GLN 40 HG2 -0.09 0.02 -0.18 -0.04 2.40 2.10 1xedB1 GLN 40 HG3 -0.16 0.02 -0.33 -0.04 2.39 1.88 1xedB1 GLN 40 HE21 -0.06 -0.04 -0.04 -0.04 6.97 6.79 1xedB1 GLN 40 HE22 -0.07 0.17 -0.14 -0.04 7.69 7.60 1xedB1 CYS 46 HA -0.11 0.06 -0.06 -0.75 4.58 3.72 1xedB1 CYS 46 HB2 -0.06 0.02 -0.09 -0.04 2.97 2.80 1xedB1 CYS 46 HB3 -0.10 -0.08 -0.15 -0.04 2.97 2.60 1xedB1 ILE 47 H -0.12 0.64 0.23 -0.55 8.25 8.45 1xedB1 ILE 47 HA -0.08 0.10 0.77 -0.75 4.18 4.23 1xedB1 ILE 47 HB -0.09 -0.02 0.24 -0.04 1.89 1.98 1xedB1 ILE 47 HG12 -0.06 -0.02 0.04 -0.04 1.49 1.41 1xedB1 ILE 47 HG13 -0.06 0.01 -0.02 -0.04 1.21 1.10 1xedB1 ILE 47 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.74 1xedB1 ILE 47 HD13 -0.09 -0.01 0.17 -0.04 0.88 0.91 1xedB1 THR 48 H -0.07 0.15 0.14 -0.55 8.28 7.95 1xedB1 THR 48 HA 0.02 0.05 0.32 -0.75 4.39 4.03 1xedB1 THR 48 HB -0.02 -0.01 0.06 -0.04 4.32 4.30 1xedB1 THR 48 HG23 0.18 -0.01 -0.31 -0.04 1.22 1.04 1xedB1 LEU 49 H 0.07 0.67 0.51 -0.55 8.37 9.07 1xedB1 LEU 49 HA -0.10 0.05 0.85 -0.75 4.35 4.39 1xedB1 LEU 49 HB2 -0.02 0.18 0.12 -0.04 1.64 1.88 1xedB1 LEU 49 HB3 -0.90 -0.05 -0.02 -0.04 1.64 0.63 1xedB1 LEU 49 HG -0.17 0.06 -0.02 -0.04 1.64 1.47 1xedB1 LEU 49 HD13 -0.16 0.01 -0.16 -0.04 0.93 0.58 1xedB1 LEU 49 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.50 1xedB1 ILE 50 H 0.25 0.35 0.30 -0.55 8.25 8.60 1xedB1 ILE 50 HA 0.17 0.23 0.59 -0.75 4.18 4.42 1xedB1 ILE 50 HB 0.32 0.05 -0.12 -0.04 1.89 2.10 1xedB1 ILE 50 HG12 0.15 -0.02 -0.23 -0.04 1.49 1.35 1xedB1 ILE 50 HG13 0.12 0.23 0.14 -0.04 1.21 1.66 1xedB1 ILE 50 HG23 0.41 -0.02 -0.10 -0.04 0.93 1.18 1xedB1 ILE 50 HD13 0.10 -0.01 -0.27 -0.04 0.88 0.67 1xedB1 SER 51 H 0.21 0.66 0.32 -0.55 8.46 9.10 1xedB1 SER 51 HA 0.16 0.32 1.03 -0.75 4.49 5.25 1xedB1 SER 51 HB2 0.11 -0.20 0.10 -0.04 3.95 3.91 1xedB1 SER 51 HB3 0.15 0.11 0.13 -0.04 3.93 4.28 1xedB1 SER 52 H 0.01 0.65 0.37 -0.55 8.46 8.95 1xedB1 SER 52 HA 0.00 0.14 0.46 -0.75 4.49 4.34 1xedB1 SER 52 HB2 -0.05 0.10 0.15 -0.04 3.95 4.11 1xedB1 SER 52 HB3 -0.13 0.04 0.16 -0.04 3.93 3.96 1xedB1 GLU 53 H 0.05 -0.00 -0.27 -0.55 8.60 7.83 1xedB1 GLU 53 HA 0.02 0.19 0.60 -0.75 4.29 4.34 1xedB1 GLU 53 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 1xedB1 GLU 53 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1xedB1 GLU 53 HG2 0.11 -0.28 -0.02 -0.04 2.34 2.11 1xedB1 GLU 53 HG3 0.07 0.05 -0.12 -0.04 2.34 2.31 1xedB1 GLY 54 H 0.07 0.23 -0.16 -0.55 8.43 8.03 1xedB1 GLY 54 HA2 0.04 0.06 0.25 -0.51 4.01 3.85 1xedB1 GLY 54 HA3 0.04 0.19 0.84 -0.51 4.01 4.57 1xedB1 TYR 55 H 0.18 -0.10 0.06 -0.55 8.29 7.88 1xedB1 TYR 55 HA 0.03 0.16 0.60 -0.75 4.56 4.59 1xedB1 TYR 55 HB2 0.02 0.03 0.01 -0.04 3.06 3.07 1xedB1 TYR 55 HB3 0.03 -0.13 0.07 -0.04 2.98 2.91 1xedB1 TYR 55 HD2 0.02 -0.05 -0.24 -0.04 7.15 6.84 1xedB1 TYR 55 HE2 0.00 0.06 -0.18 -0.04 6.85 6.69 1xedB1 VAL 56 H -0.60 0.29 0.18 -0.55 8.24 7.57 1xedB1 VAL 56 HA -0.11 0.18 0.88 -0.75 4.13 4.33 1xedB1 VAL 56 HB -0.10 -0.05 0.06 -0.04 2.12 1.99 1xedB1 VAL 56 HG13 0.07 0.06 -0.19 -0.04 0.97 0.86 1xedB1 VAL 56 HG23 0.01 0.02 -0.22 -0.04 0.95 0.71 1xedB1 SER 57 H -0.12 0.90 0.28 -0.55 8.46 8.98 1xedB1 SER 57 HA -0.21 0.10 0.63 -0.75 4.49 4.25 1xedB1 SER 57 HB2 0.02 -0.05 0.20 -0.04 3.95 4.09 1xedB1 SER 57 HB3 0.06 0.21 0.20 -0.04 3.93 4.36 1xedB1 SER 58 H -0.01 0.18 0.20 -0.55 8.46 8.29 1xedB1 SER 58 HA 0.00 0.10 0.40 -0.75 4.49 4.24 1xedB1 SER 58 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1xedB1 SER 58 HB3 0.01 0.02 0.17 -0.04 3.93 4.08 1xedB1 LYS 59 H 0.04 0.02 -0.41 -0.55 8.42 7.52 1xedB1 LYS 59 HA 0.10 0.16 0.61 -0.75 4.32 4.43 1xedB1 LYS 59 HB2 0.05 -0.02 0.01 -0.04 1.87 1.87 1xedB1 LYS 59 HB3 0.16 0.05 0.02 -0.04 1.79 1.98 1xedB1 LYS 59 HG2 0.04 -0.10 -0.03 -0.04 1.46 1.32 1xedB1 LYS 59 HG3 0.04 0.05 -0.01 -0.04 1.46 1.50 1xedB1 LYS 59 HD2 0.08 0.03 0.01 -0.04 1.69 1.76 1xedB1 LYS 59 HD3 0.06 0.05 -0.06 -0.04 1.68 1.68 1xedB1 LYS 59 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1xedB1 LYS 59 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1xedB1 TYR 60 H 0.18 0.34 -0.17 -0.55 8.29 8.10 1xedB1 TYR 60 HA 0.04 0.23 0.75 -0.75 4.56 4.83 1xedB1 TYR 60 HB2 0.05 0.06 0.09 -0.04 3.06 3.21 1xedB1 TYR 60 HB3 0.04 -0.05 0.01 -0.04 2.98 2.94 1xedB1 TYR 60 HD2 0.13 0.03 -0.44 -0.04 7.15 6.82 1xedB1 TYR 60 HE2 0.31 0.01 -0.14 -0.04 6.85 6.98 1xedB1 ALA 61 H 0.09 0.16 -0.23 -0.55 8.40 7.87 1xedB1 ALA 61 HA 0.02 -0.00 0.41 -0.75 4.34 4.02 1xedB1 ALA 61 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1xedB1 GLY 62 H 0.00 0.17 0.23 -0.55 8.43 8.29 1xedB1 GLY 62 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.86 1xedB1 GLY 62 HA3 -0.00 0.14 0.62 -0.51 4.01 4.26 1xedB1 ARG 63 H -0.01 0.37 -0.54 -0.55 8.46 7.72 1xedB1 ARG 63 HA -0.05 0.17 0.95 -0.75 4.34 4.65 1xedB1 ARG 63 HB2 -0.08 0.09 0.13 -0.04 1.90 2.00 1xedB1 ARG 63 HB3 -0.03 -0.02 -0.16 -0.04 1.80 1.55 1xedB1 ARG 63 HG2 0.00 0.01 -0.36 -0.04 1.67 1.28 1xedB1 ARG 63 HG3 -0.13 -0.04 -0.15 -0.04 1.67 1.31 1xedB1 ARG 63 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.07 1xedB1 ARG 63 HD3 0.06 0.28 0.06 -0.04 3.22 3.57 1xedB1 ALA 64 H -0.06 0.23 0.12 -0.55 8.40 8.15 1xedB1 ALA 64 HA -0.17 0.22 0.84 -0.75 4.34 4.47 1xedB1 ALA 64 HB3 -0.32 0.01 0.03 -0.04 1.41 1.08 1xedB1 ASN 65 H -0.10 0.67 0.40 -0.55 8.53 8.96 1xedB1 ASN 65 HA -0.01 0.13 0.76 -0.75 4.76 4.88 1xedB1 ASN 65 HB2 -0.05 0.04 -0.25 -0.04 2.88 2.58 1xedB1 ASN 65 HB3 -0.07 -0.07 -0.03 -0.04 2.79 2.59 1xedB1 ASN 65 HD21 -0.04 0.02 -0.10 -0.04 7.03 6.86 1xedB1 ASN 65 HD22 -0.05 -0.04 -0.13 -0.04 7.74 7.48 1xedB1 LEU 66 H -0.02 0.26 0.12 -0.55 8.37 8.19 1xedB1 LEU 66 HA -0.03 0.29 1.08 -0.75 4.35 4.94 1xedB1 LEU 66 HB2 0.07 -0.04 -0.18 -0.04 1.64 1.44 1xedB1 LEU 66 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.61 1xedB1 LEU 66 HG 0.13 0.02 -0.18 -0.04 1.64 1.57 1xedB1 LEU 66 HD13 0.10 -0.02 -0.44 -0.04 0.93 0.53 1xedB1 LEU 66 HD23 0.04 0.03 -0.33 -0.04 0.89 0.60 1xedB1 THR 67 H -0.12 0.95 0.35 -0.55 8.28 8.92 1xedB1 THR 67 HA -0.20 0.12 0.79 -0.75 4.39 4.34 1xedB1 THR 67 HB -0.34 -0.08 0.13 -0.04 4.32 3.99 1xedB1 THR 67 HG23 -0.83 0.01 -0.12 -0.04 1.22 0.24 1xedB1 ASN 68 H -0.26 0.21 0.18 -0.55 8.53 8.12 1xedB1 ASN 68 HA -0.07 0.15 1.11 -0.75 4.76 5.18 1xedB1 ASN 68 HB2 -0.05 0.01 -0.02 -0.04 2.88 2.77 1xedB1 ASN 68 HB3 -0.02 -0.00 0.15 -0.04 2.79 2.88 1xedB1 ASN 68 HD21 0.03 0.14 -0.03 -0.04 7.03 7.13 1xedB1 ASN 68 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 1xedB1 PHE 69 H 0.09 0.61 0.27 -0.55 8.34 8.76 1xedB1 PHE 69 HA 0.01 0.17 0.97 -0.75 4.62 5.02 1xedB1 PHE 69 HB2 -0.07 0.14 0.06 -0.04 3.15 3.24 1xedB1 PHE 69 HB3 -0.06 -0.15 0.10 -0.04 3.06 2.91 1xedB1 PHE 69 HD2 -0.05 0.07 -0.09 -0.04 7.28 7.18 1xedB1 PHE 69 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 1xedB1 PHE 69 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.17 1xedB1 PRO 70 HA 0.19 0.12 0.37 -0.51 4.44 4.61 1xedB1 PRO 70 HB2 0.09 -0.07 0.10 -0.04 2.28 2.36 1xedB1 PRO 70 HB3 0.11 0.09 0.06 -0.04 2.02 2.23 1xedB1 PRO 70 HG2 0.09 0.05 0.06 -0.04 2.03 2.20 1xedB1 PRO 70 HG3 0.12 0.15 0.04 -0.04 2.03 2.30 1xedB1 PRO 70 HD2 0.15 0.08 0.14 -0.04 3.68 4.01 1xedB1 PRO 70 HD3 0.13 0.14 -0.47 -0.04 3.65 3.42 1xedB1 GLU 71 H 0.06 0.12 -0.08 -0.55 8.60 8.15 1xedB1 GLU 71 HA 0.01 0.07 0.34 -0.75 4.29 3.96 1xedB1 ASN 72 H -0.02 0.10 -0.32 -0.55 8.53 7.74 1xedB1 ASN 72 HA -0.06 0.09 0.52 -0.75 4.76 4.55 1xedB1 ASN 72 HB2 -0.11 -0.08 0.05 -0.04 2.88 2.69 1xedB1 ASN 72 HB3 -0.09 0.01 0.02 -0.04 2.79 2.69 1xedB1 ASN 72 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.90 1xedB1 ASN 72 HD22 -0.14 -0.03 -0.05 -0.04 7.74 7.48 1xedB1 GLY 73 H -0.13 0.39 -0.20 -0.55 8.43 7.95 1xedB1 GLY 73 HA2 -0.88 -0.00 0.23 -0.51 4.01 2.85 1xedB1 GLY 73 HA3 -0.46 0.19 0.59 -0.51 4.01 3.82 1xedB1 THR 74 H -0.18 0.29 -0.04 -0.55 8.28 7.81 1xedB1 THR 74 HA -0.32 0.42 1.16 -0.75 4.39 4.89 1xedB1 THR 74 HB -0.66 0.04 -0.03 -0.04 4.32 3.63 1xedB1 THR 74 HG23 -0.65 -0.02 -0.30 -0.04 1.22 0.21 1xedB1 PHE 75 H -0.30 0.57 0.33 -0.55 8.34 8.39 1xedB1 PHE 75 HA -0.17 0.04 0.72 -0.75 4.62 4.46 1xedB1 PHE 75 HB2 -0.06 0.09 0.11 -0.04 3.15 3.25 1xedB1 PHE 75 HB3 0.06 0.01 -0.08 -0.04 3.06 3.00 1xedB1 PHE 75 HD2 0.14 0.02 -0.29 -0.04 7.28 7.11 1xedB1 PHE 75 HE2 0.10 0.03 -0.20 -0.04 7.38 7.28 1xedB1 PHE 75 HZ -0.03 -0.05 -0.06 -0.04 7.32 7.13 1xedB1 VAL 76 H -0.13 0.69 0.31 -0.55 8.24 8.56 1xedB1 VAL 76 HA -0.22 0.38 1.20 -0.75 4.13 4.74 1xedB1 VAL 76 HB -0.17 -0.09 0.04 -0.04 2.12 1.85 1xedB1 VAL 76 HG13 -0.13 -0.00 -0.30 -0.04 0.97 0.50 1xedB1 VAL 76 HG23 -0.07 -0.00 -0.22 -0.04 0.95 0.62 1xedB1 VAL 77 H -0.29 0.67 0.34 -0.55 8.24 8.42 1xedB1 VAL 77 HA -0.15 0.24 1.09 -0.75 4.13 4.55 1xedB1 VAL 77 HB -0.76 -0.04 0.18 -0.04 2.12 1.45 1xedB1 VAL 77 HG13 -0.64 0.00 -0.20 -0.04 0.97 0.09 1xedB1 VAL 77 HG23 -0.20 0.00 -0.11 -0.04 0.95 0.60 1xedB1 ASN 78 H -0.15 0.77 0.34 -0.55 8.53 8.94 1xedB1 ASN 78 HA -0.16 0.26 1.03 -0.75 4.76 5.13 1xedB1 ASN 78 HB2 -0.10 -0.07 0.10 -0.04 2.88 2.77 1xedB1 ASN 78 HB3 -0.10 0.02 -0.03 -0.04 2.79 2.65 1xedB1 ASN 78 HD21 -0.09 -0.02 -0.17 -0.04 7.03 6.71 1xedB1 ASN 78 HD22 -0.09 -0.03 -0.18 -0.04 7.74 7.41 1xedB1 ILE 79 H -0.17 0.63 0.32 -0.55 8.25 8.49 1xedB1 ILE 79 HA -0.27 0.25 1.13 -0.75 4.18 4.54 1xedB1 ILE 79 HB -0.16 -0.08 0.06 -0.04 1.89 1.66 1xedB1 ILE 79 HG12 -0.44 0.04 -0.15 -0.04 1.49 0.89 1xedB1 ILE 79 HG13 -0.30 -0.11 -0.62 -0.04 1.21 0.13 1xedB1 ILE 79 HG23 -0.29 0.03 -0.13 -0.04 0.93 0.49 1xedB1 ILE 79 HD13 -0.12 -0.01 -0.17 -0.04 0.88 0.55 1xedB1 ALA 80 H -0.15 0.84 0.32 -0.55 8.40 8.86 1xedB1 ALA 80 HA -0.06 0.07 0.99 -0.75 4.34 4.58 1xedB1 ALA 80 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.33 1xedB1 GLN 81 H -0.02 0.17 0.01 -0.55 8.47 8.08 1xedB1 GLN 81 HA 0.00 0.04 0.27 -0.75 4.36 3.92 1xedB1 GLN 81 HB2 -0.02 0.19 -0.26 -0.04 2.15 2.02 1xedB1 GLN 81 HB3 -0.00 -0.05 0.19 -0.04 2.02 2.11 1xedB1 GLN 81 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 1xedB1 GLN 81 HG3 -0.01 0.02 -0.06 -0.04 2.39 2.30 1xedB1 GLN 81 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1xedB1 GLN 81 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 1xedB1 LEU 82 H -0.00 0.56 -0.13 -0.55 8.37 8.26 1xedB1 LEU 82 HA 0.02 0.06 0.25 -0.75 4.35 3.93 1xedB1 LEU 82 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 1xedB1 LEU 82 HB3 0.04 -0.02 -0.19 -0.04 1.64 1.42 1xedB1 LEU 82 HG -0.02 0.33 -0.17 -0.04 1.64 1.74 1xedB1 LEU 82 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.60 1xedB1 LEU 82 HD23 -0.02 0.00 -0.22 -0.04 0.89 0.61 1xedB1 SER 83 H 0.06 0.18 0.21 -0.55 8.46 8.35 1xedB1 SER 83 HA 0.04 0.16 0.83 -0.75 4.49 4.77 1xedB1 SER 83 HB2 0.04 -0.07 0.15 -0.04 3.95 4.04 1xedB1 SER 83 HB3 0.04 0.22 0.09 -0.04 3.93 4.24 1xedB1 GLN 84 H 0.04 0.21 0.17 -0.55 8.47 8.34 1xedB1 GLN 84 HA 0.05 0.14 0.39 -0.75 4.36 4.18 1xedB1 GLN 84 HB2 0.03 0.06 0.13 -0.04 2.15 2.33 1xedB1 GLN 84 HB3 0.03 -0.01 0.17 -0.04 2.02 2.17 1xedB1 GLN 84 HG2 0.03 -0.08 -0.02 -0.04 2.40 2.29 1xedB1 GLN 84 HG3 0.03 0.06 -0.34 -0.04 2.39 2.11 1xedB1 GLN 84 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1xedB1 GLN 84 HE22 0.02 0.03 -0.03 -0.04 7.69 7.66 1xedB1 ASP 85 H 0.05 -0.01 -0.41 -0.55 8.40 7.48 1xedB1 ASP 85 HA 0.06 0.11 0.38 -0.75 4.63 4.42 1xedB1 ASP 85 HB2 0.07 -0.01 -0.02 -0.04 2.71 2.71 1xedB1 ASP 85 HB3 0.07 0.06 0.06 -0.04 2.70 2.85 1xedB1 ASP 86 H 0.10 0.61 -0.52 -0.55 8.40 8.04 1xedB1 ASP 86 HA 0.25 0.15 0.53 -0.75 4.63 4.80 1xedB1 ASP 86 HB2 0.11 0.15 0.04 -0.04 2.71 2.96 1xedB1 ASP 86 HB3 0.15 -0.03 -0.09 -0.04 2.70 2.69 1xedB1 SER 87 H 0.11 0.25 -0.16 -0.55 8.46 8.11 1xedB1 SER 87 HA 0.16 0.13 0.42 -0.75 4.49 4.44 1xedB1 SER 87 HB2 0.07 0.08 0.17 -0.04 3.95 4.23 1xedB1 SER 87 HB3 0.08 0.00 0.13 -0.04 3.93 4.10 1xedB1 GLY 88 H 0.21 0.63 0.48 -0.55 8.43 9.21 1xedB1 GLY 88 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1xedB1 GLY 88 HA3 -0.04 0.15 0.57 -0.51 4.01 4.18 1xedB1 ARG 89 H -0.22 0.21 0.23 -0.55 8.46 8.12 1xedB1 ARG 89 HA 0.03 0.21 1.07 -0.75 4.34 4.89 1xedB1 ARG 89 HB2 -0.14 -0.01 0.20 -0.04 1.90 1.91 1xedB1 ARG 89 HB3 -0.09 0.04 0.04 -0.04 1.80 1.75 1xedB1 ARG 89 HG2 -0.02 0.04 0.00 -0.04 1.67 1.66 1xedB1 ARG 89 HG3 -0.03 -0.07 -0.10 -0.04 1.67 1.43 1xedB1 ARG 89 HD2 -0.05 -0.00 0.02 -0.04 3.22 3.15 1xedB1 ARG 89 HD3 -0.05 0.00 0.01 -0.04 3.22 3.14 1xedB1 TYR 90 H 0.10 0.84 0.47 -0.55 8.29 9.15 1xedB1 TYR 90 HA -0.35 0.11 1.10 -0.75 4.56 4.67 1xedB1 TYR 90 HB2 -0.61 -0.01 0.00 -0.04 3.06 2.39 1xedB1 TYR 90 HB3 -1.74 0.01 0.14 -0.04 2.98 1.35 1xedB1 TYR 90 HD2 -0.42 0.03 -0.30 -0.04 7.15 6.42 1xedB1 TYR 90 HE2 0.04 0.02 -0.16 -0.04 6.85 6.71 1xedB1 LYS 91 H -0.41 0.51 0.34 -0.55 8.42 8.31 1xedB1 LYS 91 HA 0.11 0.35 0.95 -0.75 4.32 4.98 1xedB1 LYS 91 HB2 0.11 -0.11 -0.11 -0.04 1.87 1.73 1xedB1 LYS 91 HB3 0.14 0.05 -0.07 -0.04 1.79 1.87 1xedB1 LYS 91 HG2 0.01 0.05 -0.15 -0.04 1.46 1.33 1xedB1 LYS 91 HG3 -0.05 -0.12 -0.59 -0.04 1.46 0.67 1xedB1 LYS 91 HD2 0.03 -0.03 -0.21 -0.04 1.69 1.45 1xedB1 LYS 91 HD3 0.07 0.05 -0.17 -0.04 1.68 1.59 1xedB1 LYS 91 HE2 -0.02 -0.01 -0.13 -0.04 2.99 2.80 1xedB1 LYS 91 HE3 -0.04 -0.06 -0.15 -0.04 2.99 2.70 1xedB1 CYS 92 H 0.29 0.41 0.30 -0.55 8.50 8.95 1xedB1 CYS 92 HA 0.39 0.37 1.08 -0.75 4.58 5.67 1xedB1 CYS 92 HB2 0.32 0.05 0.07 -0.04 2.97 3.36 1xedB1 CYS 92 HB3 0.59 -0.05 -0.01 -0.04 2.97 3.46 1xedB1 GLY 93 H -0.45 0.43 0.29 -0.55 8.43 8.15 1xedB1 GLY 93 HA2 -0.02 0.10 0.56 -0.51 4.01 4.14 1xedB1 GLY 93 HA3 -0.48 0.14 0.35 -0.51 4.01 3.51 1xedB1 LEU 94 H -0.02 0.56 0.19 -0.55 8.37 8.55 1xedB1 LEU 94 HA -0.15 0.35 0.93 -0.75 4.35 4.73 1xedB1 LEU 94 HB2 -0.03 -0.04 0.03 -0.04 1.64 1.56 1xedB1 LEU 94 HB3 -0.13 -0.03 -0.01 -0.04 1.64 1.44 1xedB1 LEU 94 HG -0.04 -0.06 -0.25 -0.04 1.64 1.24 1xedB1 LEU 94 HD13 -0.14 -0.03 -0.05 -0.04 0.93 0.67 1xedB1 LEU 94 HD23 -0.66 0.06 -0.14 -0.04 0.89 0.10 1xedB1 GLY 95 H 0.01 0.48 0.16 -0.55 8.43 8.53 1xedB1 GLY 95 HA2 0.03 -0.10 0.34 -0.51 4.01 3.77 1xedB1 GLY 95 HA3 0.06 0.06 0.53 -0.51 4.01 4.15 1xedB1 ILE 96 H 0.04 0.15 0.17 -0.55 8.25 8.06 1xedB1 ILE 96 HA -0.14 0.21 0.85 -0.75 4.18 4.35 1xedB1 ILE 96 HB -0.03 0.01 0.09 -0.04 1.89 1.92 1xedB1 ILE 96 HG12 -0.06 0.04 -0.09 -0.04 1.49 1.34 1xedB1 ILE 96 HG13 -0.07 0.02 -0.01 -0.04 1.21 1.11 1xedB1 ILE 96 HG23 -0.07 -0.05 -0.10 -0.04 0.93 0.67 1xedB1 ILE 96 HD13 -0.16 0.02 0.05 -0.04 0.88 0.74 1xedB1 ASN 97 H -0.51 0.16 -0.03 -0.55 8.53 7.60 1xedB1 ASN 97 HA -0.38 0.12 0.07 -0.75 4.76 3.81 1xedB1 ASN 97 HB2 -0.23 0.01 -0.06 -0.04 2.88 2.56 1xedB1 ASN 97 HB3 -0.25 0.07 -0.06 -0.04 2.79 2.50 1xedB1 ASN 97 HD21 -0.36 -0.10 -0.20 -0.04 7.03 6.33 1xedB1 ASN 97 HD22 -0.30 0.04 -0.26 -0.04 7.74 7.18 1xedB1 SER 98 H -0.09 -0.16 -0.86 -0.55 8.46 6.80 1xedB1 SER 98 HA -0.02 0.16 0.55 -0.75 4.49 4.43 1xedB1 SER 98 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.86 1xedB1 SER 98 HB3 -0.04 -0.08 -0.00 -0.04 3.93 3.77 1xedB1 ARG 99 H 0.00 0.15 0.00 -0.55 8.46 8.06 1xedB1 ARG 99 HA 0.02 0.01 0.36 -0.75 4.34 3.98 1xedB1 GLY 100 H 0.04 0.99 -0.19 -0.55 8.43 8.72 1xedB1 GLY 100 HA2 0.06 0.03 0.30 -0.51 4.01 3.88 1xedB1 GLY 100 HA3 0.05 -0.09 0.36 -0.51 4.01 3.82 1xedB1 LEU 101 H 0.07 0.08 0.26 -0.55 8.37 8.24 1xedB1 LEU 101 HA 0.10 -0.06 0.40 -0.75 4.35 4.04 1xedB1 LEU 101 HB2 0.08 0.20 0.12 -0.04 1.64 1.99 1xedB1 LEU 101 HB3 0.07 -0.13 0.23 -0.04 1.64 1.77 1xedB1 LEU 101 HG 0.06 -0.02 0.12 -0.04 1.64 1.76 1xedB1 LEU 101 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 1xedB1 LEU 101 HD23 0.10 -0.00 0.00 -0.04 0.89 0.95 1xedB1 SER 102 H 0.12 0.11 0.05 -0.55 8.46 8.20 1xedB1 SER 102 HA 0.13 0.22 0.93 -0.75 4.49 5.01 1xedB1 SER 102 HB2 0.16 -0.09 -0.02 -0.04 3.95 3.96 1xedB1 SER 102 HB3 0.23 0.11 -0.20 -0.04 3.93 4.03 1xedB1 PHE 103 H 0.23 0.48 0.30 -0.55 8.34 8.81 1xedB1 PHE 103 HA 0.05 0.11 0.77 -0.75 4.62 4.81 1xedB1 PHE 103 HB2 0.06 0.02 -0.28 -0.04 3.15 2.90 1xedB1 PHE 103 HB3 0.06 -0.05 -0.06 -0.04 3.06 2.98 1xedB1 PHE 103 HD2 0.04 0.09 -0.30 -0.04 7.28 7.06 1xedB1 PHE 103 HE2 -0.04 0.02 -0.39 -0.04 7.38 6.93 1xedB1 PHE 103 HZ -0.14 -0.02 -0.01 -0.04 7.32 7.11 1xedB1 ASP 104 H -0.57 0.14 0.12 -0.55 8.40 7.55 1xedB1 ASP 104 HA -0.01 0.27 0.96 -0.75 4.63 5.09 1xedB1 ASP 104 HB2 -0.23 -0.04 0.17 -0.04 2.71 2.56 1xedB1 ASP 104 HB3 -0.09 0.03 0.02 -0.04 2.70 2.63 1xedB1 VAL 105 H 0.12 0.65 0.25 -0.55 8.24 8.71 1xedB1 VAL 105 HA 0.18 0.35 1.01 -0.75 4.13 4.91 1xedB1 VAL 105 HB 0.53 -0.12 -0.08 -0.04 2.12 2.40 1xedB1 VAL 105 HG13 0.27 0.11 -0.22 -0.04 0.97 1.09 1xedB1 VAL 105 HG23 0.48 0.01 -0.31 -0.04 0.95 1.10 1xedB1 SER 106 H 0.12 0.62 0.27 -0.55 8.46 8.93 1xedB1 SER 106 HA 0.15 0.17 1.02 -0.75 4.49 5.08 1xedB1 SER 106 HB2 0.05 -0.01 0.10 -0.04 3.95 4.04 1xedB1 SER 106 HB3 0.07 0.01 0.32 -0.04 3.93 4.28 1xedB1 LEU 107 H 0.28 0.80 0.40 -0.55 8.37 9.30 1xedB1 LEU 107 HA 0.13 0.26 1.05 -0.75 4.35 5.04 1xedB1 LEU 107 HB2 0.17 -0.03 -0.11 -0.04 1.64 1.62 1xedB1 LEU 107 HB3 0.32 0.10 0.11 -0.04 1.64 2.12 1xedB1 LEU 107 HG 0.12 -0.10 -0.47 -0.04 1.64 1.14 1xedB1 LEU 107 HD13 0.05 0.03 -0.20 -0.04 0.93 0.77 1xedB1 LEU 107 HD23 0.02 0.03 -0.19 -0.04 0.89 0.72 1xedB1 GLU 108 H 0.08 0.84 0.37 -0.55 8.60 9.34 1xedB1 GLU 108 HA 0.08 0.11 0.95 -0.75 4.29 4.68 1xedB1 GLU 108 HB2 0.05 -0.03 0.16 -0.04 2.09 2.24 1xedB1 GLU 108 HB3 0.05 -0.01 -0.02 -0.04 1.99 1.97 1xedB1 GLU 108 HG2 0.07 0.01 -0.36 -0.04 2.34 2.02 1xedB1 GLU 108 HG3 0.05 -0.02 -0.10 -0.04 2.34 2.23 1xedB1 VAL 109 H 0.07 0.21 -0.01 -0.55 8.24 7.96 1xedB1 VAL 109 HA 0.05 0.09 0.56 -0.75 4.13 4.07 1xedB1 VAL 109 HB 0.06 -0.03 -0.02 -0.04 2.12 2.09 1xedB1 VAL 109 HG13 0.05 0.02 -0.63 -0.04 0.97 0.36 1xedB1 VAL 109 HG23 0.07 0.02 -0.34 -0.04 0.95 0.66 1xedB1 LEU 110 H 0.04 0.90 0.31 -0.55 8.37 9.07 1xedB1 LEU 110 HA 0.05 0.00 0.44 -0.75 4.35 4.08 1xedB1 LEU 110 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 1xedB1 LEU 110 HB3 0.05 -0.01 0.09 -0.04 1.64 1.73 1xedB1 LEU 110 HG 0.03 0.09 0.07 -0.04 1.64 1.78 1xedB1 LEU 110 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1xedB1 LEU 110 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.74 1xedB1 GLU 111 H 0.05 0.08 0.17 -0.55 8.60 8.36 1xedB1 GLU 111 HA 0.03 0.01 0.46 -0.75 4.29 4.03 1xedB1 GLU 111 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 1xedB1 GLU 111 HB3 -0.15 0.13 -0.03 -0.04 1.99 1.90 1xedB1 GLU 111 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 1xedB1 GLU 111 HG3 0.01 -0.00 0.10 -0.04 2.34 2.41 1xedB1 HIS 112 H 0.09 0.09 0.24 -0.55 8.41 8.29 1xedB1 HIS 112 HA 0.08 0.10 0.65 -0.75 4.63 4.70 1xedB1 HIS 112 HB2 0.01 -0.04 0.15 -0.04 3.26 3.34 1xedB1 HIS 112 HB3 -0.02 -0.04 0.07 -0.04 3.20 3.16 1xedB1 HIS 112 HD2 0.03 0.37 0.02 -0.04 6.97 7.34 1xedB1 HIS 112 HE1 0.18 -0.00 0.01 -0.04 7.75 7.89 1xedB1 HIS 113 H 0.26 0.16 0.14 -0.55 8.41 8.43 1xedB1 HIS 113 HA 0.04 0.15 0.94 -0.75 4.63 5.01 1xedB1 HIS 113 HB2 -0.04 0.02 0.06 -0.04 3.26 3.27 1xedB1 HIS 113 HB3 -0.19 0.06 0.08 -0.04 3.20 3.12 1xedB1 HIS 113 HD2 -0.01 0.14 -0.22 -0.04 6.97 6.83 1xedB1 HIS 113 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 1xedB1 HIS 114 H -0.00 0.08 0.14 -0.55 8.41 8.08 1xedB1 HIS 114 HA -0.06 0.06 0.46 -0.75 4.63 4.33 1xedB1 HIS 114 HB2 0.03 -0.05 0.12 -0.04 3.26 3.32 1xedB1 HIS 114 HB3 0.01 0.03 0.13 -0.04 3.20 3.34 1xedB1 HIS 114 HD2 0.06 0.01 0.05 -0.04 6.97 7.05 1xedB1 HIS 114 HE1 0.16 0.06 -0.08 -0.04 7.75 7.84 1xedB1 HIS 115 H 0.12 0.07 0.15 -0.55 8.41 8.21 1xedB1 HIS 115 HA 0.11 0.25 0.61 -0.75 4.63 4.84 1xedB1 HIS 115 HB2 0.11 -0.05 0.09 -0.04 3.26 3.36 1xedB1 HIS 115 HB3 0.08 0.01 0.08 -0.04 3.20 3.32 1xedB1 HIS 115 HD2 0.06 -0.02 0.02 -0.04 6.97 6.98 1xedB1 HIS 115 HE1 0.28 0.01 -0.01 -0.04 7.75 7.98 1xedB1 HIS 116 H 0.56 -0.04 -0.22 -0.55 8.41 8.17 1xedB1 HIS 116 HA 0.13 0.06 0.08 -0.75 4.63 4.16 1xedB1 HIS 116 HB2 0.02 -0.04 0.04 -0.04 3.26 3.25 1xedB1 HIS 116 HB3 0.24 0.04 -0.02 -0.04 3.20 3.41 1xedB1 HIS 116 HD2 0.08 0.01 0.00 -0.04 6.97 7.02 1xedB1 HIS 116 HE1 0.01 0.00 0.00 -0.04 7.75 7.72