============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 8 0.900 -9.683 5.279 20.474 -99.200 -91.000 PHE 9 1.000 -16.784 10.487 19.108 -99.200 -91.000 PHE 27 1.000 7.113 2.914 -9.363 -99.200 -91.000 PHE 37 1.000 3.690 -15.268 -3.606 -99.200 -91.000 PHE 44 1.000 5.066 0.589 -0.181 -99.200 -91.000 HIS 58 0.900 8.857 15.705 6.759 -99.200 -91.000 HIS 62 0.900 -0.898 0.724 11.440 -99.200 -91.000 PHE 74 1.000 10.937 -4.063 8.512 -99.200 -91.000 TYR 83 0.840 10.417 9.107 0.505 -99.200 -91.000 TYR 87 0.840 4.231 -5.392 3.362 -99.200 -91.000 PHE 90 1.000 2.348 -10.782 11.434 -99.200 -91.000 HIS 95 0.900 -2.191 -8.397 4.926 -99.200 -91.000 TYR 101 0.840 5.900 13.335 1.304 -99.200 -91.000 PHE 111 1.000 -1.932 2.531 -2.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dibA6 GLY 1 HA2 0.01 -0.04 0.13 -0.51 4.01 3.60 2dibA6 GLY 1 HA3 0.01 -0.04 0.13 -0.51 4.01 3.59 2dibA6 SER 2 H 0.01 0.06 0.05 -0.55 8.46 8.03 2dibA6 SER 2 HA 0.01 0.06 0.42 -0.75 4.49 4.22 2dibA6 SER 2 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 2dibA6 SER 2 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2dibA6 SER 3 H 0.01 0.33 0.25 -0.55 8.46 8.50 2dibA6 SER 3 HA 0.01 -0.05 0.51 -0.75 4.49 4.21 2dibA6 SER 3 HB2 0.01 0.05 -0.49 -0.04 3.95 3.47 2dibA6 SER 3 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2dibA6 GLY 4 H 0.02 0.08 -0.01 -0.55 8.43 7.97 2dibA6 GLY 4 HA2 0.02 -0.03 0.39 -0.51 4.01 3.88 2dibA6 GLY 4 HA3 0.02 0.23 0.75 -0.51 4.01 4.50 2dibA6 SER 5 H 0.03 0.25 0.19 -0.55 8.46 8.38 2dibA6 SER 5 HA 0.03 0.14 0.60 -0.75 4.49 4.50 2dibA6 SER 5 HB2 0.02 -0.06 -0.07 -0.04 3.95 3.80 2dibA6 SER 5 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 2dibA6 SER 6 H 0.05 0.30 0.19 -0.55 8.46 8.45 2dibA6 SER 6 HA 0.09 0.11 0.63 -0.75 4.49 4.56 2dibA6 SER 6 HB2 0.21 -0.03 0.04 -0.04 3.95 4.13 2dibA6 SER 6 HB3 0.10 0.10 -0.09 -0.04 3.93 4.00 2dibA6 GLY 7 H 0.26 0.15 -0.00 -0.55 8.43 8.29 2dibA6 GLY 7 HA2 0.08 0.08 0.45 -0.51 4.01 4.12 2dibA6 GLY 7 HA3 0.10 0.06 0.38 -0.51 4.01 4.04 2dibA6 HIS 8 H -0.03 0.27 0.10 -0.55 8.41 8.20 2dibA6 HIS 8 HA 0.13 0.11 0.68 -0.75 4.63 4.80 2dibA6 HIS 8 HB2 -0.00 0.02 -0.02 -0.04 3.26 3.22 2dibA6 HIS 8 HB3 0.02 0.07 -0.11 -0.04 3.20 3.14 2dibA6 HIS 8 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.87 2dibA6 HIS 8 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2dibA6 PHE 9 H 0.08 0.17 0.04 -0.55 8.34 8.08 2dibA6 PHE 9 HA -0.08 0.23 0.92 -0.75 4.62 4.94 2dibA6 PHE 9 HB2 -0.04 0.10 0.03 -0.04 3.15 3.20 2dibA6 PHE 9 HB3 -0.05 -0.03 -0.12 -0.04 3.06 2.81 2dibA6 PHE 9 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 2dibA6 PHE 9 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2dibA6 PHE 9 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2dibA6 PRO 10 HA -0.15 0.00 0.43 -0.51 4.44 4.22 2dibA6 PRO 10 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 2dibA6 PRO 10 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 2dibA6 PRO 10 HG2 0.00 0.14 0.03 -0.04 2.03 2.16 2dibA6 PRO 10 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 2dibA6 PRO 10 HD2 0.02 0.14 0.20 -0.04 3.68 4.00 2dibA6 PRO 10 HD3 0.02 0.10 -0.04 -0.04 3.65 3.69 2dibA6 ALA 11 H -0.06 0.03 0.15 -0.55 8.40 7.97 2dibA6 ALA 11 HA -0.02 0.06 0.33 -0.75 4.34 3.96 2dibA6 ALA 11 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 2dibA6 ARG 12 H 0.02 0.08 0.09 -0.55 8.46 8.09 2dibA6 ARG 12 HA 0.02 0.29 0.83 -0.75 4.34 4.74 2dibA6 ARG 12 HB2 0.03 -0.07 0.11 -0.04 1.90 1.92 2dibA6 ARG 12 HB3 0.02 0.03 0.18 -0.04 1.80 1.99 2dibA6 ARG 12 HG2 0.09 0.02 -0.14 -0.04 1.67 1.60 2dibA6 ARG 12 HG3 0.06 -0.04 -0.00 -0.04 1.67 1.64 2dibA6 ARG 12 HD2 0.04 0.13 -0.00 -0.04 3.22 3.35 2dibA6 ARG 12 HD3 0.07 -0.01 -0.04 -0.04 3.22 3.19 2dibA6 VAL 13 H 0.00 0.05 -0.47 -0.55 8.24 7.27 2dibA6 VAL 13 HA 0.00 -0.06 0.30 -0.75 4.13 3.62 2dibA6 VAL 13 HB 0.00 0.06 -0.03 -0.04 2.12 2.11 2dibA6 VAL 13 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.90 2dibA6 VAL 13 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 2dibA6 LYS 14 H 0.00 0.02 0.16 -0.55 8.42 8.05 2dibA6 LYS 14 HA 0.00 0.15 0.62 -0.75 4.32 4.34 2dibA6 LYS 14 HB2 0.00 -0.00 -0.02 -0.04 1.87 1.81 2dibA6 LYS 14 HB3 0.00 0.03 0.10 -0.04 1.79 1.89 2dibA6 LYS 14 HG2 0.00 -0.03 0.20 -0.04 1.46 1.59 2dibA6 LYS 14 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 2dibA6 LYS 14 HD2 0.00 0.02 0.09 -0.04 1.69 1.77 2dibA6 LYS 14 HD3 0.00 -0.03 0.08 -0.04 1.68 1.69 2dibA6 LYS 14 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 2dibA6 LYS 14 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2dibA6 VAL 15 H 0.00 0.24 0.13 -0.55 8.24 8.06 2dibA6 VAL 15 HA 0.01 0.09 0.83 -0.75 4.13 4.30 2dibA6 VAL 15 HB 0.01 0.02 0.08 -0.04 2.12 2.19 2dibA6 VAL 15 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 2dibA6 VAL 15 HG23 0.01 -0.02 -0.46 -0.04 0.95 0.43 2dibA6 GLU 16 H 0.01 0.11 0.07 -0.55 8.60 8.24 2dibA6 GLU 16 HA 0.00 0.17 0.71 -0.75 4.29 4.43 2dibA6 GLU 16 HB2 0.00 0.07 0.07 -0.04 2.09 2.19 2dibA6 GLU 16 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 2dibA6 GLU 16 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 2dibA6 GLU 16 HG3 0.01 0.03 -0.32 -0.04 2.34 2.01 2dibA6 PRO 17 HA 0.01 0.09 0.48 -0.51 4.44 4.51 2dibA6 PRO 17 HB2 0.00 0.09 0.09 -0.04 2.28 2.42 2dibA6 PRO 17 HB3 0.01 0.07 0.15 -0.04 2.02 2.21 2dibA6 PRO 17 HG2 0.00 -0.00 0.16 -0.04 2.03 2.15 2dibA6 PRO 17 HG3 -0.00 0.04 0.13 -0.04 2.03 2.16 2dibA6 PRO 17 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 2dibA6 PRO 17 HD3 0.00 0.20 0.25 -0.04 3.65 4.07 2dibA6 ALA 18 H 0.02 0.23 0.20 -0.55 8.40 8.31 2dibA6 ALA 18 HA 0.01 0.16 0.74 -0.75 4.34 4.50 2dibA6 ALA 18 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 2dibA6 VAL 19 H 0.01 0.13 -0.21 -0.55 8.24 7.62 2dibA6 VAL 19 HA -0.01 0.16 0.70 -0.75 4.13 4.23 2dibA6 VAL 19 HB 0.03 0.05 -0.19 -0.04 2.12 1.97 2dibA6 VAL 19 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 2dibA6 VAL 19 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 2dibA6 ASP 20 H -0.05 0.22 0.08 -0.55 8.40 8.10 2dibA6 ASP 20 HA -0.03 0.17 0.86 -0.75 4.63 4.88 2dibA6 ASP 20 HB2 -0.05 -0.01 0.15 -0.04 2.71 2.76 2dibA6 ASP 20 HB3 -0.03 -0.00 0.06 -0.04 2.70 2.69 2dibA6 THR 21 H -0.03 0.32 0.09 -0.55 8.28 8.10 2dibA6 THR 21 HA -0.10 0.14 0.87 -0.75 4.39 4.55 2dibA6 THR 21 HB -0.02 -0.07 0.14 -0.04 4.32 4.33 2dibA6 THR 21 HG23 -0.11 0.01 -0.30 -0.04 1.22 0.78 2dibA6 SER 22 H -0.03 0.14 -0.07 -0.55 8.46 7.95 2dibA6 SER 22 HA -0.01 0.23 0.80 -0.75 4.49 4.76 2dibA6 SER 22 HB2 -0.01 0.07 0.18 -0.04 3.95 4.14 2dibA6 SER 22 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2dibA6 ARG 23 H -0.02 0.01 -0.27 -0.55 8.46 7.62 2dibA6 ARG 23 HA 0.01 0.28 0.82 -0.75 4.34 4.70 2dibA6 ARG 23 HB2 -0.01 -0.04 0.00 -0.04 1.90 1.81 2dibA6 ARG 23 HB3 0.01 0.01 0.12 -0.04 1.80 1.91 2dibA6 ARG 23 HG2 0.01 0.06 -0.02 -0.04 1.67 1.68 2dibA6 ARG 23 HG3 -0.00 -0.06 -0.29 -0.04 1.67 1.28 2dibA6 ARG 23 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2dibA6 ARG 23 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 2dibA6 ILE 24 H 0.01 0.09 -0.32 -0.55 8.25 7.48 2dibA6 ILE 24 HA 0.04 0.20 0.65 -0.75 4.18 4.32 2dibA6 ILE 24 HB 0.04 0.08 0.12 -0.04 1.89 2.09 2dibA6 ILE 24 HG12 -0.01 0.06 0.05 -0.04 1.49 1.55 2dibA6 ILE 24 HG13 -0.06 -0.14 0.03 -0.04 1.21 1.00 2dibA6 ILE 24 HG23 0.11 0.01 -0.19 -0.04 0.93 0.82 2dibA6 ILE 24 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 2dibA6 LYS 25 H 0.07 0.30 0.32 -0.55 8.42 8.55 2dibA6 LYS 25 HA 0.09 0.22 0.92 -0.75 4.32 4.79 2dibA6 LYS 25 HB2 0.13 -0.01 0.09 -0.04 1.87 2.04 2dibA6 LYS 25 HB3 0.16 -0.00 -0.01 -0.04 1.79 1.90 2dibA6 LYS 25 HG2 0.07 0.05 -0.39 -0.04 1.46 1.14 2dibA6 LYS 25 HG3 0.09 -0.01 -0.06 -0.04 1.46 1.43 2dibA6 LYS 25 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 2dibA6 LYS 25 HD3 0.09 0.05 0.02 -0.04 1.68 1.80 2dibA6 LYS 25 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 2dibA6 LYS 25 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 2dibA6 VAL 26 H 0.05 0.27 0.18 -0.55 8.24 8.19 2dibA6 VAL 26 HA -0.30 0.32 1.09 -0.75 4.13 4.48 2dibA6 VAL 26 HB -0.28 -0.06 -0.07 -0.04 2.12 1.67 2dibA6 VAL 26 HG13 -0.04 0.02 -0.25 -0.04 0.97 0.66 2dibA6 VAL 26 HG23 -0.44 0.01 -0.03 -0.04 0.95 0.44 2dibA6 PHE 27 H -0.70 0.50 0.31 -0.55 8.34 7.89 2dibA6 PHE 27 HA -0.02 0.17 0.89 -0.75 4.62 4.91 2dibA6 PHE 27 HB2 0.01 0.00 0.00 -0.04 3.15 3.13 2dibA6 PHE 27 HB3 0.01 0.09 -0.05 -0.04 3.06 3.07 2dibA6 PHE 27 HD2 0.03 0.00 -0.12 -0.04 7.28 7.15 2dibA6 PHE 27 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 2dibA6 PHE 27 HZ 0.03 -0.00 -0.08 -0.04 7.32 7.22 2dibA6 GLY 28 H 0.10 0.28 0.18 -0.55 8.43 8.45 2dibA6 GLY 28 HA2 0.11 0.14 0.40 -0.51 4.01 4.16 2dibA6 GLY 28 HA3 0.11 0.11 0.76 -0.51 4.01 4.48 2dibA6 PRO 29 HA -0.03 0.06 0.57 -0.51 4.44 4.54 2dibA6 PRO 29 HB2 -0.11 -0.03 0.03 -0.04 2.28 2.13 2dibA6 PRO 29 HB3 -0.07 0.09 0.21 -0.04 2.02 2.21 2dibA6 PRO 29 HG2 -0.05 0.04 0.20 -0.04 2.03 2.18 2dibA6 PRO 29 HG3 -0.04 0.15 0.16 -0.04 2.03 2.27 2dibA6 PRO 29 HD2 0.03 0.35 0.40 -0.04 3.68 4.43 2dibA6 PRO 29 HD3 0.02 0.19 0.25 -0.04 3.65 4.07 2dibA6 GLY 30 H 0.04 0.36 -0.26 -0.55 8.43 8.02 2dibA6 GLY 30 HA2 -0.01 0.14 0.19 -0.51 4.01 3.82 2dibA6 GLY 30 HA3 0.21 0.04 -0.08 -0.51 4.01 3.67 2dibA6 ILE 31 H 0.02 0.01 -0.74 -0.55 8.25 6.98 2dibA6 ILE 31 HA -0.20 0.22 0.72 -0.75 4.18 4.17 2dibA6 ILE 31 HB -0.66 -0.11 -0.23 -0.04 1.89 0.84 2dibA6 ILE 31 HG12 -1.35 0.01 -0.10 -0.04 1.49 0.01 2dibA6 ILE 31 HG13 -0.62 0.08 0.04 -0.04 1.21 0.67 2dibA6 ILE 31 HG23 -0.21 0.05 -0.24 -0.04 0.93 0.49 2dibA6 ILE 31 HD13 -1.03 -0.02 -0.10 -0.04 0.88 -0.30 2dibA6 GLU 32 H -0.04 -0.07 -0.07 -0.55 8.60 7.89 2dibA6 GLU 32 HA -0.03 0.21 0.76 -0.75 4.29 4.47 2dibA6 GLU 32 HB2 -0.01 -0.21 0.16 -0.04 2.09 1.98 2dibA6 GLU 32 HB3 -0.00 0.04 -0.02 -0.04 1.99 1.96 2dibA6 GLU 32 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.26 2dibA6 GLU 32 HG3 0.02 -0.16 -0.00 -0.04 2.34 2.16 2dibA6 GLY 33 H -0.04 0.27 0.22 -0.55 8.43 8.34 2dibA6 GLY 33 HA2 -0.06 -0.01 0.17 -0.51 4.01 3.61 2dibA6 GLY 33 HA3 -0.03 0.30 0.82 -0.51 4.01 4.59 2dibA6 LYS 34 H -0.10 -0.03 0.20 -0.55 8.42 7.93 2dibA6 LYS 34 HA -0.05 0.31 0.81 -0.75 4.32 4.64 2dibA6 LYS 34 HB2 -0.10 -0.17 0.21 -0.04 1.87 1.77 2dibA6 LYS 34 HB3 -0.04 0.10 0.06 -0.04 1.79 1.87 2dibA6 LYS 34 HG2 -0.04 -0.13 -0.03 -0.04 1.46 1.22 2dibA6 LYS 34 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.38 2dibA6 LYS 34 HD2 0.00 0.00 -0.07 -0.04 1.69 1.59 2dibA6 LYS 34 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 2dibA6 LYS 34 HE2 -0.01 -0.07 -0.51 -0.04 2.99 2.37 2dibA6 LYS 34 HE3 0.01 0.03 -0.13 -0.04 2.99 2.86 2dibA6 ASP 35 H -0.25 0.02 0.10 -0.55 8.40 7.73 2dibA6 ASP 35 HA -1.42 0.27 0.83 -0.75 4.63 3.55 2dibA6 ASP 35 HB2 -0.23 0.09 0.19 -0.04 2.71 2.72 2dibA6 ASP 35 HB3 -0.18 0.06 0.06 -0.04 2.70 2.59 2dibA6 VAL 36 H -0.47 0.11 -0.59 -0.55 8.24 6.74 2dibA6 VAL 36 HA -0.24 0.18 0.43 -0.75 4.13 3.74 2dibA6 VAL 36 HB -0.09 0.03 -0.16 -0.04 2.12 1.87 2dibA6 VAL 36 HG13 0.04 0.04 0.03 -0.04 0.97 1.03 2dibA6 VAL 36 HG23 -0.10 -0.09 -0.16 -0.04 0.95 0.56 2dibA6 PHE 37 H -0.88 -0.05 -0.82 -0.55 8.34 6.04 2dibA6 PHE 37 HA 0.01 0.03 0.32 -0.75 4.62 4.23 2dibA6 PHE 37 HB2 0.00 0.09 -0.06 -0.04 3.15 3.13 2dibA6 PHE 37 HB3 0.01 -0.12 0.16 -0.04 3.06 3.07 2dibA6 PHE 37 HD2 0.00 0.06 0.03 -0.04 7.28 7.33 2dibA6 PHE 37 HE2 -0.00 -0.00 0.02 -0.04 7.38 7.35 2dibA6 PHE 37 HZ -0.00 -0.03 0.04 -0.04 7.32 7.29 2dibA6 ARG 38 H 0.18 0.03 0.05 -0.55 8.46 8.16 2dibA6 ARG 38 HA 0.10 0.17 0.31 -0.75 4.34 4.17 2dibA6 ARG 38 HB2 0.10 -0.08 -0.09 -0.04 1.90 1.79 2dibA6 ARG 38 HB3 0.09 -0.00 -0.07 -0.04 1.80 1.78 2dibA6 ARG 38 HG2 0.11 0.06 -0.16 -0.04 1.67 1.63 2dibA6 ARG 38 HG3 0.10 -0.11 -0.45 -0.04 1.67 1.17 2dibA6 ARG 38 HD2 0.09 -0.26 -0.24 -0.04 3.22 2.78 2dibA6 ARG 38 HD3 0.08 -0.01 -0.12 -0.04 3.22 3.12 2dibA6 GLU 39 H 0.09 0.72 0.29 -0.55 8.60 9.16 2dibA6 GLU 39 HA 0.09 -0.02 0.24 -0.75 4.29 3.84 2dibA6 GLU 39 HB2 0.07 0.15 -0.30 -0.04 2.09 1.97 2dibA6 GLU 39 HB3 0.06 -0.05 0.24 -0.04 1.99 2.20 2dibA6 GLU 39 HG2 0.10 -0.04 -0.08 -0.04 2.34 2.28 2dibA6 GLU 39 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 2dibA6 ALA 40 H 0.03 0.26 -0.18 -0.55 8.40 7.97 2dibA6 ALA 40 HA 0.03 0.09 0.91 -0.75 4.34 4.61 2dibA6 ALA 40 HB3 0.02 -0.02 -0.14 -0.04 1.41 1.23 2dibA6 THR 41 H -0.02 0.15 0.10 -0.55 8.28 7.96 2dibA6 THR 41 HA -0.08 0.14 0.59 -0.75 4.39 4.28 2dibA6 THR 41 HB -0.02 -0.02 0.19 -0.04 4.32 4.43 2dibA6 THR 41 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2dibA6 THR 42 H -0.30 0.61 0.37 -0.55 8.28 8.41 2dibA6 THR 42 HA -0.16 0.13 0.94 -0.75 4.39 4.55 2dibA6 THR 42 HB -0.26 0.20 -0.28 -0.04 4.32 3.93 2dibA6 THR 42 HG23 -0.66 0.06 0.00 -0.04 1.22 0.57 2dibA6 ASP 43 H -0.10 0.19 0.22 -0.55 8.40 8.17 2dibA6 ASP 43 HA -0.11 0.31 0.92 -0.75 4.63 4.99 2dibA6 ASP 43 HB2 -0.18 0.06 -0.48 -0.04 2.71 2.08 2dibA6 ASP 43 HB3 -0.10 -0.03 -0.29 -0.04 2.70 2.24 2dibA6 PHE 44 H -0.53 0.46 0.23 -0.55 8.34 7.95 2dibA6 PHE 44 HA -0.05 0.14 0.94 -0.75 4.62 4.90 2dibA6 PHE 44 HB2 -0.15 0.04 -0.11 -0.04 3.15 2.89 2dibA6 PHE 44 HB3 -0.08 -0.19 -0.25 -0.04 3.06 2.50 2dibA6 PHE 44 HD2 -0.03 0.00 -0.37 -0.04 7.28 6.84 2dibA6 PHE 44 HE2 -0.01 0.01 -0.22 -0.04 7.38 7.12 2dibA6 PHE 44 HZ -0.03 -0.02 -0.20 -0.04 7.32 7.03 2dibA6 THR 45 H 0.01 0.32 0.19 -0.55 8.28 8.25 2dibA6 THR 45 HA -0.08 0.38 1.18 -0.75 4.39 5.11 2dibA6 THR 45 HB -0.49 0.03 0.19 -0.04 4.32 4.01 2dibA6 THR 45 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.06 2dibA6 VAL 46 H 0.01 0.69 0.37 -0.55 8.24 8.76 2dibA6 VAL 46 HA -0.05 0.27 1.04 -0.75 4.13 4.64 2dibA6 VAL 46 HB 0.30 -0.17 0.16 -0.04 2.12 2.37 2dibA6 VAL 46 HG13 0.20 0.02 -0.25 -0.04 0.97 0.90 2dibA6 VAL 46 HG23 0.26 0.01 -0.21 -0.04 0.95 0.98 2dibA6 ASP 47 H -0.06 0.75 0.36 -0.55 8.40 8.90 2dibA6 ASP 47 HA 0.07 0.05 0.75 -0.75 4.63 4.75 2dibA6 ASP 47 HB2 0.16 0.00 0.07 -0.04 2.71 2.90 2dibA6 ASP 47 HB3 0.12 -0.05 0.16 -0.04 2.70 2.90 2dibA6 SER 48 H 0.08 0.30 0.23 -0.55 8.46 8.53 2dibA6 SER 48 HA 0.06 0.11 0.89 -0.75 4.49 4.80 2dibA6 SER 48 HB2 0.17 0.19 0.05 -0.04 3.95 4.32 2dibA6 SER 48 HB3 0.12 -0.12 0.03 -0.04 3.93 3.92 2dibA6 ARG 49 H 0.00 0.06 0.14 -0.55 8.46 8.11 2dibA6 ARG 49 HA 0.02 0.34 1.01 -0.75 4.34 4.95 2dibA6 ARG 49 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2dibA6 ARG 49 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2dibA6 ARG 49 HG2 0.02 -0.02 -0.00 -0.04 1.67 1.63 2dibA6 ARG 49 HG3 0.02 0.09 0.11 -0.04 1.67 1.85 2dibA6 ARG 49 HD2 0.04 0.05 -0.55 -0.04 3.22 2.72 2dibA6 ARG 49 HD3 0.04 -0.00 -0.16 -0.04 3.22 3.05 2dibA6 PRO 50 HA -0.02 0.14 0.40 -0.51 4.44 4.45 2dibA6 PRO 50 HB2 -0.04 0.05 0.13 -0.04 2.28 2.38 2dibA6 PRO 50 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2dibA6 PRO 50 HG2 -0.06 0.08 0.03 -0.04 2.03 2.04 2dibA6 PRO 50 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2dibA6 PRO 50 HD2 -0.02 -0.13 0.25 -0.04 3.68 3.75 2dibA6 PRO 50 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 2dibA6 LEU 51 H -0.04 -0.14 -0.81 -0.55 8.37 6.83 2dibA6 LEU 51 HA -0.10 0.23 0.86 -0.75 4.35 4.59 2dibA6 LEU 51 HB2 -0.15 -0.04 -0.07 -0.04 1.64 1.33 2dibA6 LEU 51 HB3 -0.73 0.02 -0.03 -0.04 1.64 0.86 2dibA6 LEU 51 HG -0.19 -0.18 -0.01 -0.04 1.64 1.22 2dibA6 LEU 51 HD13 -0.87 0.01 -0.04 -0.04 0.93 -0.01 2dibA6 LEU 51 HD23 -0.23 0.05 -0.19 -0.04 0.89 0.48 2dibA6 THR 52 H 0.04 0.10 -0.09 -0.55 8.28 7.79 2dibA6 THR 52 HA 0.07 0.17 0.56 -0.75 4.39 4.44 2dibA6 THR 52 HB 0.28 0.03 -0.39 -0.04 4.32 4.21 2dibA6 THR 52 HG23 0.10 -0.06 -0.24 -0.04 1.22 0.98 2dibA6 GLN 53 H 0.03 -0.02 0.11 -0.55 8.47 8.04 2dibA6 GLN 53 HA 0.01 0.29 0.97 -0.75 4.36 4.88 2dibA6 GLN 53 HB2 0.01 -0.04 0.02 -0.04 2.15 2.11 2dibA6 GLN 53 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2dibA6 GLN 53 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 2dibA6 GLN 53 HG3 0.01 0.22 -0.19 -0.04 2.39 2.39 2dibA6 GLN 53 HE21 0.01 0.36 -0.38 -0.04 6.97 6.92 2dibA6 GLN 53 HE22 0.01 0.05 -0.34 -0.04 7.69 7.37 2dibA6 VAL 54 H 0.01 -0.04 0.05 -0.55 8.24 7.71 2dibA6 VAL 54 HA -0.02 0.32 0.55 -0.75 4.13 4.23 2dibA6 VAL 54 HB -0.00 0.08 0.14 -0.04 2.12 2.30 2dibA6 VAL 54 HG13 0.00 0.01 -0.24 -0.04 0.97 0.71 2dibA6 VAL 54 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 2dibA6 GLY 55 H -0.05 0.10 -0.45 -0.55 8.43 7.48 2dibA6 GLY 55 HA2 -0.26 -0.01 0.20 -0.51 4.01 3.44 2dibA6 GLY 55 HA3 -0.10 0.03 0.37 -0.51 4.01 3.79 2dibA6 GLY 56 H 0.12 0.14 0.11 -0.55 8.43 8.26 2dibA6 GLY 56 HA2 0.13 0.24 0.48 -0.51 4.01 4.35 2dibA6 GLY 56 HA3 0.23 0.01 0.28 -0.51 4.01 4.02 2dibA6 ASP 57 H 0.20 0.22 0.07 -0.55 8.40 8.34 2dibA6 ASP 57 HA 0.06 0.18 0.84 -0.75 4.63 4.96 2dibA6 ASP 57 HB2 0.05 0.02 -0.10 -0.04 2.71 2.64 2dibA6 ASP 57 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 2dibA6 HIS 58 H 0.02 0.08 -0.10 -0.55 8.41 7.87 2dibA6 HIS 58 HA -0.15 0.29 0.84 -0.75 4.63 4.86 2dibA6 HIS 58 HB2 -0.26 -0.03 0.04 -0.04 3.26 2.97 2dibA6 HIS 58 HB3 -0.35 -0.06 0.19 -0.04 3.20 2.94 2dibA6 HIS 58 HD2 0.00 -0.19 -0.13 -0.04 6.97 6.61 2dibA6 HIS 58 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 2dibA6 ILE 59 H -0.26 0.07 -0.33 -0.55 8.25 7.18 2dibA6 ILE 59 HA -0.39 0.23 0.87 -0.75 4.18 4.14 2dibA6 ILE 59 HB -0.45 -0.02 -0.06 -0.04 1.89 1.32 2dibA6 ILE 59 HG12 -1.43 -0.13 -0.26 -0.04 1.49 -0.37 2dibA6 ILE 59 HG13 -1.90 -0.02 -0.16 -0.04 1.21 -0.91 2dibA6 ILE 59 HG23 -0.18 -0.02 -0.22 -0.04 0.93 0.48 2dibA6 ILE 59 HD13 -0.56 0.04 -0.17 -0.04 0.88 0.15 2dibA6 LYS 60 H -0.10 0.28 0.18 -0.55 8.42 8.22 2dibA6 LYS 60 HA -0.03 0.09 0.65 -0.75 4.32 4.28 2dibA6 LYS 60 HB2 -0.06 0.06 -0.27 -0.04 1.87 1.56 2dibA6 LYS 60 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 2dibA6 LYS 60 HG2 0.00 -0.03 0.12 -0.04 1.46 1.51 2dibA6 LYS 60 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.38 2dibA6 LYS 60 HD2 0.00 -0.04 -0.20 -0.04 1.69 1.41 2dibA6 LYS 60 HD3 0.04 0.02 -0.50 -0.04 1.68 1.20 2dibA6 LYS 60 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 2dibA6 LYS 60 HE3 0.03 -0.02 -0.15 -0.04 2.99 2.81 2dibA6 ALA 61 H 0.02 0.23 0.16 -0.55 8.40 8.27 2dibA6 ALA 61 HA 0.06 0.37 0.87 -0.75 4.34 4.89 2dibA6 ALA 61 HB3 0.10 -0.03 -0.17 -0.04 1.41 1.27 2dibA6 HIS 62 H 0.07 0.20 0.08 -0.55 8.41 8.22 2dibA6 HIS 62 HA -0.05 0.11 0.76 -0.75 4.63 4.70 2dibA6 HIS 62 HB2 -0.02 0.06 -0.11 -0.04 3.26 3.16 2dibA6 HIS 62 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.24 2dibA6 HIS 62 HD2 -0.02 -0.03 -0.26 -0.04 6.97 6.61 2dibA6 HIS 62 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 2dibA6 ILE 63 H -0.35 0.23 0.12 -0.55 8.25 7.70 2dibA6 ILE 63 HA -0.16 0.13 0.56 -0.75 4.18 3.95 2dibA6 ILE 63 HB -0.38 0.02 0.08 -0.04 1.89 1.57 2dibA6 ILE 63 HG12 -0.58 0.04 -0.15 -0.04 1.49 0.76 2dibA6 ILE 63 HG13 -0.35 -0.11 -0.18 -0.04 1.21 0.52 2dibA6 ILE 63 HG23 -0.33 -0.05 -0.15 -0.04 0.93 0.36 2dibA6 ILE 63 HD13 -0.96 0.01 -0.25 -0.04 0.88 -0.36 2dibA6 ALA 64 H -0.06 0.10 0.03 -0.55 8.40 7.92 2dibA6 ALA 64 HA -0.08 0.24 1.00 -0.75 4.34 4.75 2dibA6 ALA 64 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2dibA6 ASN 65 H -0.11 0.63 0.18 -0.55 8.53 8.67 2dibA6 ASN 65 HA -0.02 0.11 0.38 -0.75 4.76 4.48 2dibA6 ASN 65 HB2 -0.05 0.02 0.08 -0.04 2.88 2.89 2dibA6 ASN 65 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.68 2dibA6 ASN 65 HD21 -0.02 -0.03 -0.20 -0.04 7.03 6.74 2dibA6 ASN 65 HD22 -1.00 -0.06 -0.16 -0.04 7.74 6.48 2dibA6 PRO 66 HA 0.05 0.17 0.42 -0.51 4.44 4.58 2dibA6 PRO 66 HB2 0.05 0.03 0.07 -0.04 2.28 2.39 2dibA6 PRO 66 HB3 0.05 0.18 0.18 -0.04 2.02 2.40 2dibA6 PRO 66 HG2 0.09 0.03 -0.10 -0.04 2.03 2.01 2dibA6 PRO 66 HG3 0.09 -0.15 -0.03 -0.04 2.03 1.91 2dibA6 PRO 66 HD2 0.17 -0.01 0.04 -0.04 3.68 3.83 2dibA6 PRO 66 HD3 0.48 0.23 -0.23 -0.04 3.65 4.09 2dibA6 SER 67 H 0.05 -0.10 -0.64 -0.55 8.46 7.22 2dibA6 SER 67 HA 0.04 0.25 0.77 -0.75 4.49 4.80 2dibA6 SER 67 HB2 0.07 -0.13 -0.01 -0.04 3.95 3.83 2dibA6 SER 67 HB3 0.05 0.08 0.02 -0.04 3.93 4.05 2dibA6 GLY 68 H 0.04 0.17 -0.19 -0.55 8.43 7.90 2dibA6 GLY 68 HA2 0.04 0.07 0.26 -0.51 4.01 3.87 2dibA6 GLY 68 HA3 0.04 0.25 0.86 -0.51 4.01 4.65 2dibA6 ALA 69 H 0.06 -0.10 -0.08 -0.55 8.40 7.73 2dibA6 ALA 69 HA 0.07 0.20 0.54 -0.75 4.34 4.40 2dibA6 ALA 69 HB3 0.21 0.00 0.01 -0.04 1.41 1.60 2dibA6 SER 70 H 0.11 0.22 0.16 -0.55 8.46 8.40 2dibA6 SER 70 HA -0.14 0.11 0.93 -0.75 4.49 4.63 2dibA6 SER 70 HB2 -0.25 0.09 0.05 -0.04 3.95 3.80 2dibA6 SER 70 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.92 2dibA6 THR 71 H -0.27 0.14 0.01 -0.55 8.28 7.61 2dibA6 THR 71 HA 0.06 0.14 0.73 -0.75 4.39 4.58 2dibA6 THR 71 HB -0.34 -0.04 -0.06 -0.04 4.32 3.84 2dibA6 THR 71 HG23 -0.08 0.01 -0.17 -0.04 1.22 0.94 2dibA6 GLU 72 H 0.05 0.14 0.17 -0.55 8.60 8.42 2dibA6 GLU 72 HA -0.04 0.09 0.62 -0.75 4.29 4.20 2dibA6 GLU 72 HB2 0.12 0.01 0.15 -0.04 2.09 2.33 2dibA6 GLU 72 HB3 0.21 -0.01 0.08 -0.04 1.99 2.22 2dibA6 GLU 72 HG2 0.28 0.12 -0.01 -0.04 2.34 2.69 2dibA6 GLU 72 HG3 0.10 -0.00 0.09 -0.04 2.34 2.49 2dibA6 CYS 73 H -0.09 0.17 0.21 -0.55 8.50 8.25 2dibA6 CYS 73 HA -0.43 0.22 0.80 -0.75 4.58 4.42 2dibA6 CYS 73 HB2 -0.07 -0.06 -0.14 -0.04 2.97 2.65 2dibA6 CYS 73 HB3 -0.15 -0.01 -0.15 -0.04 2.97 2.61 2dibA6 PHE 74 H -0.24 0.40 0.12 -0.55 8.34 8.07 2dibA6 PHE 74 HA 0.00 0.17 1.00 -0.75 4.62 5.03 2dibA6 PHE 74 HB2 -0.01 -0.07 0.26 -0.04 3.15 3.30 2dibA6 PHE 74 HB3 -0.00 0.02 0.06 -0.04 3.06 3.09 2dibA6 PHE 74 HD2 0.01 0.08 -0.25 -0.04 7.28 7.08 2dibA6 PHE 74 HE2 0.03 -0.05 -0.13 -0.04 7.38 7.19 2dibA6 PHE 74 HZ 0.05 -0.03 -0.04 -0.04 7.32 7.26 2dibA6 VAL 75 H 0.10 0.21 0.06 -0.55 8.24 8.06 2dibA6 VAL 75 HA -0.01 0.05 0.55 -0.75 4.13 3.96 2dibA6 VAL 75 HB 0.02 -0.07 -0.12 -0.04 2.12 1.91 2dibA6 VAL 75 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.73 2dibA6 VAL 75 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 2dibA6 THR 76 H 0.02 0.38 0.20 -0.55 8.28 8.33 2dibA6 THR 76 HA 0.04 0.15 0.94 -0.75 4.39 4.77 2dibA6 THR 76 HB 0.00 0.03 0.20 -0.04 4.32 4.51 2dibA6 THR 76 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 2dibA6 ASP 77 H 0.06 0.25 0.16 -0.55 8.40 8.31 2dibA6 ASP 77 HA -0.04 0.10 0.90 -0.75 4.63 4.82 2dibA6 ASP 77 HB2 -0.09 -0.18 0.17 -0.04 2.71 2.56 2dibA6 ASP 77 HB3 0.16 0.10 0.18 -0.04 2.70 3.10 2dibA6 ASN 78 H -0.11 0.35 0.29 -0.55 8.53 8.52 2dibA6 ASN 78 HA -0.03 0.21 0.52 -0.75 4.76 4.71 2dibA6 ASN 78 HB2 -0.06 -0.11 0.10 -0.04 2.88 2.78 2dibA6 ASN 78 HB3 -0.03 0.07 0.13 -0.04 2.79 2.92 2dibA6 ASN 78 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.83 2dibA6 ASN 78 HD22 -0.02 0.04 -0.09 -0.04 7.74 7.63 2dibA6 ALA 79 H -0.08 -0.04 -0.62 -0.55 8.40 7.11 2dibA6 ALA 79 HA -0.05 0.10 0.03 -0.75 4.34 3.66 2dibA6 ALA 79 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 2dibA6 ASP 80 H -0.09 -0.26 -0.35 -0.55 8.40 7.15 2dibA6 ASP 80 HA -0.03 0.31 0.93 -0.75 4.63 5.09 2dibA6 ASP 80 HB2 -0.02 0.17 -0.12 -0.04 2.71 2.70 2dibA6 ASP 80 HB3 -0.04 -0.18 -0.02 -0.04 2.70 2.42 2dibA6 GLY 81 H -0.13 -0.19 0.10 -0.55 8.43 7.66 2dibA6 GLY 81 HA2 -0.07 -0.22 0.02 -0.51 4.01 3.24 2dibA6 GLY 81 HA3 -0.03 0.37 0.63 -0.51 4.01 4.47 2dibA6 THR 82 H -0.14 -0.09 0.18 -0.55 8.28 7.69 2dibA6 THR 82 HA -0.07 0.36 1.10 -0.75 4.39 5.03 2dibA6 THR 82 HB -0.01 0.05 0.12 -0.04 4.32 4.44 2dibA6 THR 82 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 2dibA6 TYR 83 H 0.12 0.46 0.38 -0.55 8.29 8.70 2dibA6 TYR 83 HA -0.01 0.16 1.03 -0.75 4.56 4.99 2dibA6 TYR 83 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 2dibA6 TYR 83 HB3 -0.02 -0.01 -0.08 -0.04 2.98 2.83 2dibA6 TYR 83 HD2 0.05 0.07 -0.11 -0.04 7.15 7.11 2dibA6 TYR 83 HE2 0.14 0.14 -0.18 -0.04 6.85 6.90 2dibA6 GLN 84 H 0.05 0.50 0.22 -0.55 8.47 8.69 2dibA6 GLN 84 HA -0.18 0.40 1.14 -0.75 4.36 4.96 2dibA6 GLN 84 HB2 -0.04 -0.06 -0.05 -0.04 2.15 1.95 2dibA6 GLN 84 HB3 -0.04 0.02 0.22 -0.04 2.02 2.18 2dibA6 GLN 84 HG2 -0.05 -0.02 -0.09 -0.04 2.40 2.20 2dibA6 GLN 84 HG3 -0.13 0.01 -0.19 -0.04 2.39 2.04 2dibA6 GLN 84 HE21 0.02 -0.03 -0.10 -0.04 6.97 6.82 2dibA6 GLN 84 HE22 -0.01 -0.04 -0.09 -0.04 7.69 7.51 2dibA6 VAL 85 H -0.73 0.32 0.12 -0.55 8.24 7.40 2dibA6 VAL 85 HA -0.16 0.38 0.88 -0.75 4.13 4.48 2dibA6 VAL 85 HB -1.46 -0.05 0.01 -0.04 2.12 0.59 2dibA6 VAL 85 HG13 -0.02 -0.01 -0.34 -0.04 0.97 0.56 2dibA6 VAL 85 HG23 -0.13 -0.01 -0.25 -0.04 0.95 0.51 2dibA6 GLU 86 H -0.03 0.77 0.33 -0.55 8.60 9.13 2dibA6 GLU 86 HA -0.12 0.24 1.11 -0.75 4.29 4.77 2dibA6 GLU 86 HB2 -0.02 -0.04 -0.11 -0.04 2.09 1.87 2dibA6 GLU 86 HB3 0.13 0.02 0.09 -0.04 1.99 2.20 2dibA6 GLU 86 HG2 -0.01 0.07 -0.28 -0.04 2.34 2.08 2dibA6 GLU 86 HG3 -0.05 -0.03 -0.30 -0.04 2.34 1.91 2dibA6 TYR 87 H -0.31 0.82 0.42 -0.55 8.29 8.67 2dibA6 TYR 87 HA -0.56 0.17 0.76 -0.75 4.56 4.18 2dibA6 TYR 87 HB2 -0.29 0.06 -0.05 -0.04 3.06 2.74 2dibA6 TYR 87 HB3 -0.29 -0.12 -0.25 -0.04 2.98 2.27 2dibA6 TYR 87 HD2 -0.08 -0.05 -0.29 -0.04 7.15 6.68 2dibA6 TYR 87 HE2 0.08 0.00 -0.07 -0.04 6.85 6.82 2dibA6 THR 88 H -0.02 0.20 0.09 -0.55 8.28 8.00 2dibA6 THR 88 HA -0.10 0.49 1.05 -0.75 4.39 5.08 2dibA6 THR 88 HB 0.11 -0.06 0.11 -0.04 4.32 4.45 2dibA6 THR 88 HG23 0.05 -0.00 -0.33 -0.04 1.22 0.89 2dibA6 PRO 89 HA -0.36 -0.04 0.47 -0.51 4.44 4.00 2dibA6 PRO 89 HB2 0.05 0.05 0.02 -0.04 2.28 2.36 2dibA6 PRO 89 HB3 0.07 -0.01 0.07 -0.04 2.02 2.11 2dibA6 PRO 89 HG2 0.06 0.11 0.06 -0.04 2.03 2.21 2dibA6 PRO 89 HG3 0.17 0.06 0.08 -0.04 2.03 2.29 2dibA6 PRO 89 HD2 -0.10 0.39 0.34 -0.04 3.68 4.26 2dibA6 PRO 89 HD3 -0.13 0.10 -0.04 -0.04 3.65 3.54 2dibA6 PHE 90 H -1.13 0.14 0.18 -0.55 8.34 6.98 2dibA6 PHE 90 HA 0.04 0.14 0.80 -0.75 4.62 4.84 2dibA6 PHE 90 HB2 0.01 0.02 0.17 -0.04 3.15 3.32 2dibA6 PHE 90 HB3 0.02 0.06 0.08 -0.04 3.06 3.18 2dibA6 PHE 90 HD2 0.00 0.07 -0.07 -0.04 7.28 7.24 2dibA6 PHE 90 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.25 2dibA6 PHE 90 HZ -0.05 0.09 -0.20 -0.04 7.32 7.12 2dibA6 GLU 91 H -0.14 0.09 -0.25 -0.55 8.60 7.75 2dibA6 GLU 91 HA 0.11 0.20 0.81 -0.75 4.29 4.66 2dibA6 GLU 91 HB2 -0.13 -0.10 -0.03 -0.04 2.09 1.79 2dibA6 GLU 91 HB3 0.09 0.04 -0.17 -0.04 1.99 1.91 2dibA6 GLU 91 HG2 0.26 0.17 -0.29 -0.04 2.34 2.44 2dibA6 GLU 91 HG3 0.15 -0.08 -0.12 -0.04 2.34 2.25 2dibA6 LYS 92 H 0.09 0.20 0.01 -0.55 8.42 8.16 2dibA6 LYS 92 HA 0.11 0.09 0.54 -0.75 4.32 4.31 2dibA6 LYS 92 HB2 0.06 0.07 -0.06 -0.04 1.87 1.90 2dibA6 LYS 92 HB3 0.08 -0.04 -0.09 -0.04 1.79 1.69 2dibA6 LYS 92 HG2 0.07 -0.00 0.05 -0.04 1.46 1.53 2dibA6 LYS 92 HG3 0.06 0.02 0.15 -0.04 1.46 1.64 2dibA6 LYS 92 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 2dibA6 LYS 92 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2dibA6 LYS 92 HE2 0.04 0.01 0.06 -0.04 2.99 3.06 2dibA6 LYS 92 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 2dibA6 GLY 93 H 0.07 0.34 0.22 -0.55 8.43 8.52 2dibA6 GLY 93 HA2 -0.01 0.15 0.42 -0.51 4.01 4.06 2dibA6 GLY 93 HA3 0.05 0.02 0.30 -0.51 4.01 3.86 2dibA6 LEU 94 H -0.04 0.16 0.15 -0.55 8.37 8.09 2dibA6 LEU 94 HA -0.28 0.36 0.78 -0.75 4.35 4.46 2dibA6 LEU 94 HB2 -0.06 -0.01 -0.02 -0.04 1.64 1.51 2dibA6 LEU 94 HB3 -0.04 -0.02 0.16 -0.04 1.64 1.70 2dibA6 LEU 94 HG -0.02 0.02 -0.29 -0.04 1.64 1.30 2dibA6 LEU 94 HD13 -0.06 0.04 -0.27 -0.04 0.93 0.60 2dibA6 LEU 94 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 2dibA6 HIS 95 H -0.45 0.44 0.27 -0.55 8.41 8.13 2dibA6 HIS 95 HA -0.03 0.39 0.93 -0.75 4.63 5.16 2dibA6 HIS 95 HB2 -0.10 -0.08 -0.08 -0.04 3.26 2.97 2dibA6 HIS 95 HB3 -0.10 -0.07 -0.33 -0.04 3.20 2.65 2dibA6 HIS 95 HD2 -0.02 -0.03 -0.01 -0.04 6.97 6.87 2dibA6 HIS 95 HE1 -0.03 -0.01 -0.14 -0.04 7.75 7.53 2dibA6 VAL 96 H 0.06 0.53 0.30 -0.55 8.24 8.59 2dibA6 VAL 96 HA 0.03 0.46 1.07 -0.75 4.13 4.94 2dibA6 VAL 96 HB 0.04 -0.03 0.21 -0.04 2.12 2.30 2dibA6 VAL 96 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 2dibA6 VAL 96 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 2dibA6 VAL 97 H 0.05 0.49 0.16 -0.55 8.24 8.38 2dibA6 VAL 97 HA -0.00 0.30 0.77 -0.75 4.13 4.44 2dibA6 VAL 97 HB 0.05 -0.01 0.08 -0.04 2.12 2.19 2dibA6 VAL 97 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 2dibA6 VAL 97 HG23 -0.14 0.01 -0.17 -0.04 0.95 0.61 2dibA6 GLU 98 H 0.07 0.53 0.27 -0.55 8.60 8.92 2dibA6 GLU 98 HA 0.02 0.08 0.93 -0.75 4.29 4.57 2dibA6 GLU 98 HB2 0.05 0.04 0.17 -0.04 2.09 2.31 2dibA6 GLU 98 HB3 0.00 0.02 -0.06 -0.04 1.99 1.92 2dibA6 GLU 98 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 2dibA6 GLU 98 HG3 0.02 -0.02 -0.24 -0.04 2.34 2.06 2dibA6 VAL 99 H 0.04 0.18 0.16 -0.55 8.24 8.08 2dibA6 VAL 99 HA 0.06 0.30 0.96 -0.75 4.13 4.70 2dibA6 VAL 99 HB 0.13 -0.03 0.04 -0.04 2.12 2.23 2dibA6 VAL 99 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.94 2dibA6 VAL 99 HG23 0.16 -0.03 -0.24 -0.04 0.95 0.80 2dibA6 THR 100 H 0.03 0.42 0.20 -0.55 8.28 8.38 2dibA6 THR 100 HA 0.05 0.21 0.65 -0.75 4.39 4.55 2dibA6 THR 100 HB 0.02 -0.11 -0.32 -0.04 4.32 3.87 2dibA6 THR 100 HG23 0.01 0.03 -0.49 -0.04 1.22 0.72 2dibA6 TYR 101 H 0.15 0.84 0.15 -0.55 8.29 8.88 2dibA6 TYR 101 HA -0.00 0.23 1.00 -0.75 4.56 5.04 2dibA6 TYR 101 HB2 0.00 -0.05 -0.03 -0.04 3.06 2.93 2dibA6 TYR 101 HB3 0.01 0.06 0.11 -0.04 2.98 3.12 2dibA6 TYR 101 HD2 0.00 0.02 -0.35 -0.04 7.15 6.78 2dibA6 TYR 101 HE2 0.05 0.01 -0.15 -0.04 6.85 6.72 2dibA6 ASP 102 H -0.03 0.42 0.17 -0.55 8.40 8.41 2dibA6 ASP 102 HA 0.18 0.04 0.31 -0.75 4.63 4.41 2dibA6 ASP 102 HB2 0.36 -0.06 -0.21 -0.04 2.71 2.75 2dibA6 ASP 102 HB3 0.20 0.18 0.19 -0.04 2.70 3.23 2dibA6 ASP 103 H 0.04 0.08 -0.25 -0.55 8.40 7.73 2dibA6 ASP 103 HA 0.02 0.00 0.14 -0.75 4.63 4.03 2dibA6 ASP 103 HB2 0.03 -0.09 -0.27 -0.04 2.71 2.34 2dibA6 ASP 103 HB3 0.04 0.22 0.17 -0.04 2.70 3.09 2dibA6 VAL 104 H 0.07 -0.04 -0.75 -0.55 8.24 6.98 2dibA6 VAL 104 HA 0.03 0.24 0.78 -0.75 4.13 4.42 2dibA6 VAL 104 HB 0.07 0.12 0.02 -0.04 2.12 2.28 2dibA6 VAL 104 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 2dibA6 VAL 104 HG23 0.04 0.05 -0.21 -0.04 0.95 0.79 2dibA6 PRO 105 HA 0.02 0.16 0.63 -0.51 4.44 4.74 2dibA6 PRO 105 HB2 -0.03 0.15 -0.02 -0.04 2.28 2.34 2dibA6 PRO 105 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.03 2dibA6 PRO 105 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 2dibA6 PRO 105 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 2dibA6 PRO 105 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 2dibA6 PRO 105 HD3 0.01 0.14 0.01 -0.04 3.65 3.77 2dibA6 ILE 106 H 0.00 0.20 0.26 -0.55 8.25 8.16 2dibA6 ILE 106 HA -0.00 0.28 0.82 -0.75 4.18 4.53 2dibA6 ILE 106 HB 0.02 0.01 0.15 -0.04 1.89 2.02 2dibA6 ILE 106 HG12 0.05 0.07 0.07 -0.04 1.49 1.64 2dibA6 ILE 106 HG13 -0.04 -0.15 0.12 -0.04 1.21 1.10 2dibA6 ILE 106 HG23 0.06 0.04 0.05 -0.04 0.93 1.03 2dibA6 ILE 106 HD13 0.19 0.02 -0.10 -0.04 0.88 0.95 2dibA6 PRO 107 HA -0.06 0.15 0.43 -0.51 4.44 4.45 2dibA6 PRO 107 HB2 -0.03 0.04 0.14 -0.04 2.28 2.38 2dibA6 PRO 107 HB3 -0.03 0.00 0.17 -0.04 2.02 2.12 2dibA6 PRO 107 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 2dibA6 PRO 107 HG3 -0.01 -0.02 0.21 -0.04 2.03 2.17 2dibA6 PRO 107 HD2 -0.00 0.16 0.37 -0.04 3.68 4.17 2dibA6 PRO 107 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95 2dibA6 ASN 108 H -0.09 -0.09 -0.77 -0.55 8.53 7.03 2dibA6 ASN 108 HA -0.18 0.21 0.82 -0.75 4.76 4.86 2dibA6 ASN 108 HB2 0.07 -0.07 -0.05 -0.04 2.88 2.79 2dibA6 ASN 108 HB3 0.12 -0.02 0.08 -0.04 2.79 2.94 2dibA6 ASN 108 HD21 0.07 0.01 -0.03 -0.04 7.03 7.04 2dibA6 ASN 108 HD22 0.13 -0.03 0.03 -0.04 7.74 7.82 2dibA6 SER 109 H -0.27 0.23 -0.07 -0.55 8.46 7.80 2dibA6 SER 109 HA -0.81 0.16 0.54 -0.75 4.49 3.63 2dibA6 SER 109 HB2 -0.14 0.00 0.22 -0.04 3.95 3.99 2dibA6 SER 109 HB3 -0.13 0.01 0.17 -0.04 3.93 3.94 2dibA6 PRO 110 HA -0.14 0.01 0.48 -0.51 4.44 4.28 2dibA6 PRO 110 HB2 -0.04 0.09 -0.07 -0.04 2.28 2.22 2dibA6 PRO 110 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 2dibA6 PRO 110 HG2 -0.08 0.04 -0.01 -0.04 2.03 1.94 2dibA6 PRO 110 HG3 -0.05 0.01 0.03 -0.04 2.03 1.98 2dibA6 PRO 110 HD2 -0.11 0.13 0.27 -0.04 3.68 3.93 2dibA6 PRO 110 HD3 -0.08 0.05 0.19 -0.04 3.65 3.76 2dibA6 PHE 111 H 0.04 0.62 0.36 -0.55 8.34 8.81 2dibA6 PHE 111 HA -0.06 0.31 0.97 -0.75 4.62 5.09 2dibA6 PHE 111 HB2 -0.13 -0.08 0.14 -0.04 3.15 3.05 2dibA6 PHE 111 HB3 -0.11 0.03 0.06 -0.04 3.06 3.00 2dibA6 PHE 111 HD2 -0.11 -0.03 0.01 -0.04 7.28 7.11 2dibA6 PHE 111 HE2 -0.08 -0.06 -0.07 -0.04 7.38 7.12 2dibA6 PHE 111 HZ -0.07 -0.06 -0.10 -0.04 7.32 7.05 2dibA6 LYS 112 H 0.17 0.24 0.16 -0.55 8.42 8.44 2dibA6 LYS 112 HA 0.02 0.39 1.05 -0.75 4.32 5.03 2dibA6 LYS 112 HB2 0.03 0.00 0.13 -0.04 1.87 1.98 2dibA6 LYS 112 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.69 2dibA6 LYS 112 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.31 2dibA6 LYS 112 HG3 0.00 0.07 -0.29 -0.04 1.46 1.20 2dibA6 LYS 112 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 2dibA6 LYS 112 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 2dibA6 LYS 112 HE2 -0.03 0.03 -0.17 -0.04 2.99 2.79 2dibA6 LYS 112 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 2dibA6 VAL 113 H -0.03 0.49 0.16 -0.55 8.24 8.31 2dibA6 VAL 113 HA -0.03 0.24 0.70 -0.75 4.13 4.29 2dibA6 VAL 113 HB -0.01 -0.11 0.17 -0.04 2.12 2.13 2dibA6 VAL 113 HG13 0.07 0.01 -0.27 -0.04 0.97 0.74 2dibA6 VAL 113 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.75 2dibA6 ALA 114 H -0.05 0.34 0.04 -0.55 8.40 8.18 2dibA6 ALA 114 HA -0.13 0.04 0.50 -0.75 4.34 4.00 2dibA6 ALA 114 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 2dibA6 VAL 115 H -0.18 0.66 0.21 -0.55 8.24 8.38 2dibA6 VAL 115 HA 0.03 0.04 0.42 -0.75 4.13 3.86 2dibA6 VAL 115 HB 0.03 -0.27 0.22 -0.04 2.12 2.06 2dibA6 VAL 115 HG13 0.13 -0.00 -0.25 -0.04 0.97 0.81 2dibA6 VAL 115 HG23 0.02 0.06 -0.01 -0.04 0.95 0.97 2dibA6 THR 116 H 0.23 0.15 0.05 -0.55 8.28 8.16 2dibA6 THR 116 HA 0.06 0.18 0.81 -0.75 4.39 4.69 2dibA6 THR 116 HB 0.09 0.09 -0.16 -0.04 4.32 4.30 2dibA6 THR 116 HG23 0.29 0.00 -0.11 -0.04 1.22 1.36 2dibA6 GLU 117 H 0.01 0.17 0.09 -0.55 8.60 8.32 2dibA6 GLU 117 HA -0.01 -0.03 0.46 -0.75 4.29 3.96 2dibA6 GLU 117 HB2 -0.03 0.00 0.19 -0.04 2.09 2.22 2dibA6 GLU 117 HB3 -0.04 0.08 0.01 -0.04 1.99 2.00 2dibA6 GLU 117 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 2dibA6 GLU 117 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 2dibA6 GLY 118 H -0.17 0.09 0.18 -0.55 8.43 7.98 2dibA6 GLY 118 HA2 -0.62 0.17 0.71 -0.51 4.01 3.77 2dibA6 GLY 118 HA3 -1.07 -0.03 0.40 -0.51 4.01 2.79 2dibA6 CYS 119 H -0.18 0.22 0.14 -0.55 8.50 8.14 2dibA6 CYS 119 HA -0.07 0.15 0.70 -0.75 4.58 4.61 2dibA6 CYS 119 HB2 -0.04 -0.03 0.08 -0.04 2.97 2.95 2dibA6 CYS 119 HB3 -0.09 0.03 -0.19 -0.04 2.97 2.67 2dibA6 GLN 120 H -0.01 0.09 0.09 -0.55 8.47 8.09 2dibA6 GLN 120 HA 0.02 0.12 0.43 -0.75 4.36 4.17 2dibA6 GLN 120 HB2 0.01 0.09 -0.03 -0.04 2.15 2.18 2dibA6 GLN 120 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 2dibA6 GLN 120 HG2 -0.00 -0.07 0.11 -0.04 2.40 2.40 2dibA6 GLN 120 HG3 0.01 0.03 -0.09 -0.04 2.39 2.29 2dibA6 GLN 120 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2dibA6 GLN 120 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2dibA6 PRO 121 HA 0.04 0.05 0.46 -0.51 4.44 4.48 2dibA6 PRO 121 HB2 0.04 -0.04 0.05 -0.04 2.28 2.29 2dibA6 PRO 121 HB3 0.05 0.07 0.17 -0.04 2.02 2.27 2dibA6 PRO 121 HG2 0.04 -0.10 0.20 -0.04 2.03 2.12 2dibA6 PRO 121 HG3 0.05 0.26 0.19 -0.04 2.03 2.48 2dibA6 PRO 121 HD2 0.03 0.03 0.26 -0.04 3.68 3.96 2dibA6 PRO 121 HD3 0.05 0.28 0.26 -0.04 3.65 4.19 2dibA6 SER 122 H 0.03 0.23 0.08 -0.55 8.46 8.25 2dibA6 SER 122 HA 0.02 0.16 0.63 -0.75 4.49 4.55 2dibA6 SER 122 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.85 2dibA6 SER 122 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 2dibA6 SER 123 H 0.01 0.22 0.13 -0.55 8.46 8.28 2dibA6 SER 123 HA 0.01 0.17 0.90 -0.75 4.49 4.81 2dibA6 SER 123 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 2dibA6 SER 123 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84 2dibA6 GLY 124 H 0.01 0.20 -0.01 -0.55 8.43 8.09 2dibA6 GLY 124 HA2 0.01 0.09 0.58 -0.51 4.01 4.17 2dibA6 GLY 124 HA3 0.01 0.05 0.30 -0.51 4.01 3.85 2dibA6 PRO 125 HA 0.00 0.10 0.46 -0.51 4.44 4.50 2dibA6 PRO 125 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2dibA6 PRO 125 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2dibA6 PRO 125 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 2dibA6 PRO 125 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 2dibA6 PRO 125 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 2dibA6 PRO 125 HD3 0.00 0.12 0.05 -0.04 3.65 3.78 2dibA6 SER 126 H 0.00 0.01 -0.15 -0.55 8.46 7.78 2dibA6 SER 126 HA 0.00 -0.01 0.28 -0.75 4.49 4.01 2dibA6 SER 126 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2dibA6 SER 126 HB3 0.00 0.03 -0.18 -0.04 3.93 3.75 2dibA6 SER 127 H 0.00 0.06 0.11 -0.55 8.46 8.08 2dibA6 SER 127 HA 0.00 0.17 0.63 -0.75 4.49 4.54 2dibA6 SER 127 HB2 0.00 0.04 0.06 -0.04 3.95 4.00 2dibA6 SER 127 HB3 0.00 0.00 0.12 -0.04 3.93 4.02 2dibA6 GLY 128 H 0.00 0.30 0.11 -0.55 8.43 8.29 2dibA6 GLY 128 HA2 0.00 0.18 0.51 -0.51 4.01 4.19 2dibA6 GLY 128 HA3 0.00 0.07 0.13 -0.51 4.01 3.70