============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 10 0.900 -3.446 9.374 -16.687 -99.200 -91.000 TYR 13 0.840 2.743 2.597 -24.976 -99.200 -91.000 HIS 18 0.900 2.811 -7.010 -10.021 -99.200 -91.000 TRP 20 1.040 7.423 -7.018 -4.164 -99.200 -91.000 TRP6 20 1.020 7.635 -6.112 -6.324 -99.200 -91.000 TRP 32 1.040 10.031 -2.385 -9.548 -99.200 -91.000 TRP6 32 1.020 9.257 -0.178 -9.814 -99.200 -91.000 TYR 36 0.840 -0.744 -0.715 -24.760 -99.200 -91.000 PHE 46 1.000 -1.664 -4.708 -13.131 -99.200 -91.000 TYR 47 0.840 -4.235 -3.341 -21.814 -99.200 -91.000 TYR 53 0.840 -7.849 -7.020 -22.372 -99.200 -91.000 PHE 61 1.000 2.452 -10.293 -18.209 -99.200 -91.000 TYR 67 0.840 -4.318 -6.302 -7.731 -99.200 -91.000 TYR 80 0.840 13.064 4.645 -4.573 -99.200 -91.000 HIS 85 0.900 14.146 9.856 -12.164 -99.200 -91.000 PHE 97 1.000 -1.973 -2.008 -7.456 -99.200 -91.000 HIS 102 0.900 8.593 7.184 -23.706 -99.200 -91.000 TRP 110 1.040 0.847 6.888 -16.073 -99.200 -91.000 TRP6 110 1.020 -0.818 5.230 -15.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA6 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.58 1droA6 GLY 1 HA3 -0.00 -0.00 0.16 -0.51 4.01 3.66 1droA6 SER 2 H -0.00 0.15 -0.00 -0.55 8.46 8.06 1droA6 SER 2 HA -0.00 0.15 0.92 -0.75 4.49 4.81 1droA6 SER 2 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 1droA6 SER 2 HB3 -0.00 -0.02 0.20 -0.04 3.93 4.07 1droA6 GLY 3 H -0.00 0.27 -0.18 -0.55 8.43 7.97 1droA6 GLY 3 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1droA6 GLY 3 HA3 -0.00 0.10 0.47 -0.51 4.01 4.07 1droA6 THR 4 H -0.00 0.06 0.13 -0.55 8.28 7.91 1droA6 THR 4 HA -0.00 0.25 0.92 -0.75 4.39 4.80 1droA6 THR 4 HB -0.00 -0.01 0.04 -0.04 4.32 4.31 1droA6 THR 4 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1droA6 GLY 5 H -0.01 -0.07 0.13 -0.55 8.43 7.94 1droA6 GLY 5 HA2 -0.00 0.14 0.80 -0.51 4.01 4.43 1droA6 GLY 5 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 1droA6 ALA 6 H -0.01 0.14 0.12 -0.55 8.40 8.10 1droA6 ALA 6 HA -0.02 -0.06 0.36 -0.75 4.34 3.87 1droA6 ALA 6 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1droA6 GLY 7 H -0.05 0.04 0.15 -0.55 8.43 8.03 1droA6 GLY 7 HA2 -0.03 0.08 0.42 -0.51 4.01 3.96 1droA6 GLY 7 HA3 -0.07 -0.10 0.41 -0.51 4.01 3.74 1droA6 GLU 8 H -0.12 0.07 0.05 -0.55 8.60 8.04 1droA6 GLU 8 HA -0.04 0.28 0.67 -0.75 4.29 4.45 1droA6 GLU 8 HB2 -0.06 -0.00 0.02 -0.04 2.09 2.00 1droA6 GLU 8 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1droA6 GLU 8 HG2 -0.02 0.24 -0.34 -0.04 2.34 2.18 1droA6 GLU 8 HG3 -0.04 -0.08 -0.30 -0.04 2.34 1.88 1droA6 GLY 9 H -0.04 0.07 -0.05 -0.55 8.43 7.86 1droA6 GLY 9 HA2 -0.03 0.14 0.47 -0.51 4.01 4.08 1droA6 GLY 9 HA3 0.05 -0.07 0.30 -0.51 4.01 3.78 1droA6 HIS 10 H 0.17 0.41 0.17 -0.55 8.41 8.61 1droA6 HIS 10 HA -0.29 0.11 0.71 -0.75 4.63 4.40 1droA6 HIS 10 HB2 -0.47 -0.04 -0.18 -0.04 3.26 2.53 1droA6 HIS 10 HB3 -3.03 -0.06 -0.12 -0.04 3.20 -0.05 1droA6 HIS 10 HD2 -0.39 -0.06 0.14 -0.04 6.97 6.61 1droA6 HIS 10 HE1 -0.20 -0.04 -0.19 -0.04 7.75 7.28 1droA6 GLU 11 H -0.13 0.20 0.12 -0.55 8.60 8.25 1droA6 GLU 11 HA 0.46 0.15 0.66 -0.75 4.29 4.81 1droA6 GLU 11 HB2 0.36 0.18 0.32 -0.04 2.09 2.91 1droA6 GLU 11 HB3 0.21 -0.06 -0.15 -0.04 1.99 1.96 1droA6 GLU 11 HG2 0.12 -0.08 0.11 -0.04 2.34 2.45 1droA6 GLU 11 HG3 0.25 0.03 -0.09 -0.04 2.34 2.49 1droA6 GLY 12 H 0.54 0.24 0.10 -0.55 8.43 8.76 1droA6 GLY 12 HA2 0.18 0.16 0.50 -0.51 4.01 4.34 1droA6 GLY 12 HA3 0.14 -0.11 0.44 -0.51 4.01 3.97 1droA6 TYR 13 H -0.13 0.13 0.12 -0.55 8.29 7.86 1droA6 TYR 13 HA -0.21 0.23 0.89 -0.75 4.56 4.71 1droA6 TYR 13 HB2 -0.27 0.02 -0.02 -0.04 3.06 2.75 1droA6 TYR 13 HB3 -0.93 0.10 0.05 -0.04 2.98 2.16 1droA6 TYR 13 HD2 -0.34 -0.05 -0.15 -0.04 7.15 6.56 1droA6 TYR 13 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 1droA6 VAL 14 H -0.05 0.39 0.30 -0.55 8.24 8.32 1droA6 VAL 14 HA -0.08 0.19 0.88 -0.75 4.13 4.37 1droA6 VAL 14 HB -0.14 0.18 -0.04 -0.04 2.12 2.07 1droA6 VAL 14 HG13 0.06 -0.07 -0.18 -0.04 0.97 0.74 1droA6 VAL 14 HG23 -0.47 -0.01 -0.22 -0.04 0.95 0.22 1droA6 THR 15 H -0.06 0.47 0.24 -0.55 8.28 8.39 1droA6 THR 15 HA 0.03 0.31 1.12 -0.75 4.39 5.09 1droA6 THR 15 HB 0.01 0.04 0.23 -0.04 4.32 4.56 1droA6 THR 15 HG23 0.13 -0.02 -0.17 -0.04 1.22 1.12 1droA6 ARG 16 H 0.05 0.71 0.36 -0.55 8.46 9.03 1droA6 ARG 16 HA 0.03 0.11 0.93 -0.75 4.34 4.65 1droA6 ARG 16 HB2 -0.15 -0.01 0.01 -0.04 1.90 1.71 1droA6 ARG 16 HB3 -0.13 0.17 -0.00 -0.04 1.80 1.80 1droA6 ARG 16 HG2 -0.24 -0.15 -0.51 -0.04 1.67 0.74 1droA6 ARG 16 HG3 -0.23 0.02 -0.19 -0.04 1.67 1.23 1droA6 ARG 16 HD2 -0.55 -0.02 -0.17 -0.04 3.22 2.44 1droA6 ARG 16 HD3 -0.73 -0.07 -0.15 -0.04 3.22 2.23 1droA6 LYS 17 H -0.57 0.25 0.05 -0.55 8.42 7.60 1droA6 LYS 17 HA -0.47 0.20 0.94 -0.75 4.32 4.23 1droA6 LYS 17 HB2 -4.97 -0.05 0.02 -0.04 1.87 -3.17 1droA6 LYS 17 HB3 -1.44 -0.08 0.18 -0.04 1.79 0.41 1droA6 LYS 17 HG2 -0.57 0.18 -0.15 -0.04 1.46 0.87 1droA6 LYS 17 HG3 -3.48 -0.07 -0.07 -0.04 1.46 -2.20 1droA6 LYS 17 HD2 -1.07 -0.06 -0.03 -0.04 1.69 0.49 1droA6 LYS 17 HD3 -1.94 0.08 -0.09 -0.04 1.68 -0.31 1droA6 LYS 17 HE2 -0.68 -0.03 -0.06 -0.04 2.99 2.18 1droA6 LYS 17 HE3 -0.26 -0.01 -0.04 -0.04 2.99 2.63 1droA6 HIS 18 H 0.18 0.23 -0.13 -0.55 8.41 8.14 1droA6 HIS 18 HA 0.11 0.01 0.42 -0.75 4.63 4.42 1droA6 HIS 18 HB2 0.78 -0.07 0.09 -0.04 3.26 4.02 1droA6 HIS 18 HB3 0.12 -0.02 0.03 -0.04 3.20 3.29 1droA6 HIS 18 HD2 0.60 -0.07 -0.07 -0.04 6.97 7.38 1droA6 HIS 18 HE1 -0.15 -0.19 -0.14 -0.04 7.75 7.23 1droA6 GLU 19 H -0.29 -0.00 0.15 -0.55 8.60 7.91 1droA6 GLU 19 HA -0.52 -0.31 0.57 -0.75 4.29 3.27 1droA6 GLU 19 HB2 -0.75 -0.02 0.07 -0.04 2.09 1.35 1droA6 GLU 19 HB3 -0.23 -0.01 0.06 -0.04 1.99 1.77 1droA6 GLU 19 HG2 -0.08 0.00 -0.25 -0.04 2.34 1.98 1droA6 GLU 19 HG3 -0.17 0.21 -0.15 -0.04 2.34 2.19 1droA6 TRP 20 H -0.05 -0.10 0.29 -0.55 7.97 7.57 1droA6 TRP 20 HA -0.23 0.20 0.87 -0.75 4.62 4.70 1droA6 TRP 20 HB2 -0.21 0.01 0.14 -0.04 3.23 3.12 1droA6 TRP 20 HB3 -0.13 -0.03 -0.04 -0.04 3.23 2.99 1droA6 TRP 20 HD1 -0.05 -0.04 0.02 -0.04 7.22 7.11 1droA6 TRP 20 HE1 0.01 0.01 0.01 -0.04 10.20 10.19 1droA6 TRP 20 HE3 -0.33 0.28 -0.43 -0.04 7.59 7.07 1droA6 TRP 20 HZ2 0.11 -0.00 0.00 -0.04 7.44 7.51 1droA6 TRP 20 HZ3 -0.30 0.07 -0.29 -0.04 7.13 6.57 1droA6 TRP 20 HH2 -0.03 -0.11 -0.28 -0.04 7.19 6.73 1droA6 ASP 21 H -0.28 0.15 0.03 -0.55 8.40 7.75 1droA6 ASP 21 HA 0.00 0.04 0.42 -0.75 4.63 4.34 1droA6 ASP 21 HB2 -0.04 0.08 -0.31 -0.04 2.71 2.39 1droA6 ASP 21 HB3 -0.07 0.01 0.06 -0.04 2.70 2.66 1droA6 SER 22 H 0.03 0.10 0.07 -0.55 8.46 8.11 1droA6 SER 22 HA -0.07 0.20 0.67 -0.75 4.49 4.54 1droA6 SER 22 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1droA6 SER 22 HB3 0.07 -0.06 0.10 -0.04 3.93 3.99 1droA6 THR 23 H 0.02 -0.06 -0.08 -0.55 8.28 7.61 1droA6 THR 23 HA 0.01 -0.06 0.32 -0.75 4.39 3.91 1droA6 THR 23 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 1droA6 THR 23 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1droA6 THR 24 H 0.00 0.04 0.30 -0.55 8.28 8.07 1droA6 THR 24 HA -0.00 -0.09 0.42 -0.75 4.39 3.97 1droA6 THR 24 HB -0.00 -0.08 0.09 -0.04 4.32 4.29 1droA6 THR 24 HG23 0.00 0.00 -0.39 -0.04 1.22 0.79 1droA6 LYS 25 H -0.01 0.00 0.10 -0.55 8.42 7.96 1droA6 LYS 25 HA -0.01 -0.06 0.36 -0.75 4.32 3.86 1droA6 LYS 25 HB2 -0.01 0.02 -0.53 -0.04 1.87 1.30 1droA6 LYS 25 HB3 -0.02 0.11 -0.02 -0.04 1.79 1.82 1droA6 LYS 25 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 1droA6 LYS 25 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.39 1droA6 LYS 25 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.56 1droA6 LYS 25 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 1droA6 LYS 25 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1droA6 LYS 25 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1droA6 LYS 26 H -0.02 0.10 0.05 -0.55 8.42 8.01 1droA6 LYS 26 HA -0.03 0.22 0.90 -0.75 4.32 4.66 1droA6 LYS 26 HB2 -0.01 -0.04 0.18 -0.04 1.87 1.96 1droA6 LYS 26 HB3 -0.02 0.05 0.06 -0.04 1.79 1.84 1droA6 LYS 26 HG2 -0.01 0.09 -0.13 -0.04 1.46 1.36 1droA6 LYS 26 HG3 -0.01 -0.06 -0.05 -0.04 1.46 1.30 1droA6 LYS 26 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 1droA6 LYS 26 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1droA6 LYS 26 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1droA6 LYS 26 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1droA6 ALA 27 H -0.05 0.33 -0.10 -0.55 8.40 8.04 1droA6 ALA 27 HA -0.03 -0.01 0.26 -0.75 4.34 3.81 1droA6 ALA 27 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.34 1droA6 SER 28 H -0.03 0.15 0.10 -0.55 8.46 8.13 1droA6 SER 28 HA -0.03 0.21 0.81 -0.75 4.49 4.73 1droA6 SER 28 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.08 1droA6 SER 28 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 1droA6 ASN 29 H -0.05 0.20 -0.79 -0.55 8.53 7.34 1droA6 ASN 29 HA -0.04 0.05 0.39 -0.75 4.76 4.41 1droA6 ASN 29 HB2 -0.02 0.01 -0.02 -0.04 2.88 2.80 1droA6 ASN 29 HB3 -0.11 0.08 0.03 -0.04 2.79 2.75 1droA6 ASN 29 HD21 -0.02 0.07 -0.06 -0.04 7.03 6.98 1droA6 ASN 29 HD22 -0.03 -0.03 -0.11 -0.04 7.74 7.53 1droA6 ARG 30 H -0.05 0.25 0.08 -0.55 8.46 8.18 1droA6 ARG 30 HA -0.08 0.22 0.64 -0.75 4.34 4.36 1droA6 ARG 30 HB2 -0.62 -0.15 0.09 -0.04 1.90 1.18 1droA6 ARG 30 HB3 -0.28 0.12 -0.24 -0.04 1.80 1.36 1droA6 ARG 30 HG2 -0.12 -0.07 -0.20 -0.04 1.67 1.23 1droA6 ARG 30 HG3 -0.17 0.02 -0.20 -0.04 1.67 1.28 1droA6 ARG 30 HD2 -0.16 0.03 -0.08 -0.04 3.22 2.96 1droA6 ARG 30 HD3 -0.11 0.05 -0.06 -0.04 3.22 3.06 1droA6 SER 31 H -1.14 0.06 0.11 -0.55 8.46 6.95 1droA6 SER 31 HA -0.21 -0.02 0.33 -0.75 4.49 3.83 1droA6 SER 31 HB2 -0.04 -0.04 -0.39 -0.04 3.95 3.45 1droA6 SER 31 HB3 0.12 0.27 0.25 -0.04 3.93 4.53 1droA6 TRP 32 H 0.64 0.04 0.16 -0.55 7.97 8.26 1droA6 TRP 32 HA 0.26 0.18 0.81 -0.75 4.62 5.11 1droA6 TRP 32 HB2 0.10 -0.02 0.04 -0.04 3.23 3.30 1droA6 TRP 32 HB3 0.06 -0.00 -0.08 -0.04 3.23 3.16 1droA6 TRP 32 HD1 0.33 -0.05 -0.00 -0.04 7.22 7.46 1droA6 TRP 32 HE1 -0.18 0.02 -0.04 -0.04 10.20 9.95 1droA6 TRP 32 HE3 -0.01 0.03 -0.46 -0.04 7.59 7.11 1droA6 TRP 32 HZ2 -0.26 0.03 -0.04 -0.04 7.44 7.12 1droA6 TRP 32 HZ3 -0.07 0.04 -0.16 -0.04 7.13 6.90 1droA6 TRP 32 HH2 -0.12 0.02 -0.06 -0.04 7.19 6.99 1droA6 ASP 33 H 0.25 0.47 0.28 -0.55 8.40 8.86 1droA6 ASP 33 HA 0.09 0.06 0.60 -0.75 4.63 4.63 1droA6 ASP 33 HB2 0.02 0.06 -0.38 -0.04 2.71 2.36 1droA6 ASP 33 HB3 0.01 -0.01 -0.14 -0.04 2.70 2.52 1droA6 LYS 34 H -0.01 0.18 0.19 -0.55 8.42 8.22 1droA6 LYS 34 HA -0.03 0.36 1.20 -0.75 4.32 5.09 1droA6 LYS 34 HB2 -0.03 0.03 -0.03 -0.04 1.87 1.79 1droA6 LYS 34 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.70 1droA6 LYS 34 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 1droA6 LYS 34 HG3 -0.06 -0.00 0.19 -0.04 1.46 1.55 1droA6 LYS 34 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 1droA6 LYS 34 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1droA6 LYS 34 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1droA6 LYS 34 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1droA6 VAL 35 H -0.06 0.48 0.36 -0.55 8.24 8.47 1droA6 VAL 35 HA -0.08 0.11 0.72 -0.75 4.13 4.12 1droA6 VAL 35 HB -0.06 0.07 -0.27 -0.04 2.12 1.82 1droA6 VAL 35 HG13 -0.15 0.01 -0.04 -0.04 0.97 0.75 1droA6 VAL 35 HG23 -0.14 -0.01 -0.39 -0.04 0.95 0.37 1droA6 TYR 36 H -0.02 0.23 0.41 -0.55 8.29 8.36 1droA6 TYR 36 HA -0.08 0.13 1.08 -0.75 4.56 4.94 1droA6 TYR 36 HB2 -0.49 0.06 0.04 -0.04 3.06 2.64 1droA6 TYR 36 HB3 -1.84 -0.06 0.15 -0.04 2.98 1.18 1droA6 TYR 36 HD2 -0.07 0.10 0.02 -0.04 7.15 7.16 1droA6 TYR 36 HE2 -0.16 -0.02 -0.03 -0.04 6.85 6.59 1droA6 MET 37 H -0.00 0.17 0.22 -0.55 8.47 8.30 1droA6 MET 37 HA 0.13 0.06 0.57 -0.75 4.52 4.53 1droA6 MET 37 HB2 0.08 -0.12 0.06 -0.04 2.15 2.13 1droA6 MET 37 HB3 0.13 -0.01 0.01 -0.04 2.03 2.12 1droA6 MET 37 HG2 -0.17 0.04 -0.14 -0.04 2.63 2.33 1droA6 MET 37 HG3 -0.22 -0.05 -0.05 -0.04 2.56 2.20 1droA6 MET 37 HE3 -0.49 0.01 -0.10 -0.04 2.10 1.47 1droA6 ALA 38 H 0.46 0.53 0.34 -0.55 8.40 9.18 1droA6 ALA 38 HA 0.41 0.09 0.81 -0.75 4.34 4.89 1droA6 ALA 38 HB3 0.50 0.02 0.10 -0.04 1.41 1.99 1droA6 ALA 39 H 0.48 0.34 0.13 -0.55 8.40 8.81 1droA6 ALA 39 HA 0.18 0.37 1.14 -0.75 4.34 5.28 1droA6 ALA 39 HB3 0.29 -0.04 0.04 -0.04 1.41 1.65 1droA6 LYS 40 H 0.05 0.33 0.12 -0.55 8.42 8.38 1droA6 LYS 40 HA 0.23 0.11 0.27 -0.75 4.32 4.17 1droA6 LYS 40 HB2 0.13 0.01 0.22 -0.04 1.87 2.18 1droA6 LYS 40 HB3 0.22 0.05 0.35 -0.04 1.79 2.36 1droA6 LYS 40 HG2 0.07 -0.20 -0.03 -0.04 1.46 1.25 1droA6 LYS 40 HG3 0.06 0.12 -0.07 -0.04 1.46 1.53 1droA6 LYS 40 HD2 0.07 -0.16 -0.09 -0.04 1.69 1.47 1droA6 LYS 40 HD3 0.14 0.09 -0.44 -0.04 1.68 1.43 1droA6 LYS 40 HE2 0.06 0.18 -0.07 -0.04 2.99 3.12 1droA6 LYS 40 HE3 0.04 -0.09 -0.06 -0.04 2.99 2.84 1droA6 ALA 41 H 0.10 0.19 0.13 -0.55 8.40 8.27 1droA6 ALA 41 HA 0.05 0.18 0.85 -0.75 4.34 4.66 1droA6 ALA 41 HB3 0.08 -0.02 0.23 -0.04 1.41 1.65 1droA6 GLY 42 H 0.03 -0.10 -0.60 -0.55 8.43 7.22 1droA6 GLY 42 HA2 0.02 0.32 0.44 -0.51 4.01 4.29 1droA6 GLY 42 HA3 0.03 0.02 0.17 -0.51 4.01 3.72 1droA6 ARG 43 H 0.02 0.13 0.04 -0.55 8.46 8.11 1droA6 ARG 43 HA -0.01 0.11 0.29 -0.75 4.34 3.98 1droA6 ARG 43 HB2 0.02 0.08 -0.11 -0.04 1.90 1.84 1droA6 ARG 43 HB3 -0.00 -0.04 0.00 -0.04 1.80 1.72 1droA6 ARG 43 HG2 0.01 0.50 -0.34 -0.04 1.67 1.80 1droA6 ARG 43 HG3 0.02 -0.04 -0.40 -0.04 1.67 1.20 1droA6 ARG 43 HD2 0.01 0.02 -0.05 -0.04 3.22 3.15 1droA6 ARG 43 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1droA6 ILE 44 H -0.06 0.12 -0.00 -0.55 8.25 7.76 1droA6 ILE 44 HA 0.01 0.03 1.05 -0.75 4.18 4.52 1droA6 ILE 44 HB -0.12 -0.04 0.15 -0.04 1.89 1.84 1droA6 ILE 44 HG12 -1.36 0.02 -0.02 -0.04 1.49 0.09 1droA6 ILE 44 HG13 0.06 -0.02 0.01 -0.04 1.21 1.22 1droA6 ILE 44 HG23 -0.74 0.02 -0.25 -0.04 0.93 -0.07 1droA6 ILE 44 HD13 -0.49 -0.09 0.03 -0.04 0.88 0.28 1droA6 SER 45 H 0.23 0.04 -0.11 -0.55 8.46 8.07 1droA6 SER 45 HA 0.04 0.21 0.58 -0.75 4.49 4.57 1droA6 SER 45 HB2 0.13 -0.02 -0.10 -0.04 3.95 3.92 1droA6 SER 45 HB3 0.27 -0.07 0.19 -0.04 3.93 4.29 1droA6 PHE 46 H 0.19 0.61 0.20 -0.55 8.34 8.78 1droA6 PHE 46 HA 0.26 -0.04 0.78 -0.75 4.62 4.86 1droA6 PHE 46 HB2 0.10 0.21 0.07 -0.04 3.15 3.49 1droA6 PHE 46 HB3 0.17 -0.01 -0.07 -0.04 3.06 3.11 1droA6 PHE 46 HD2 0.16 0.12 -0.36 -0.04 7.28 7.16 1droA6 PHE 46 HE2 0.35 -0.05 -0.09 -0.04 7.38 7.55 1droA6 PHE 46 HZ 0.60 -0.07 -0.05 -0.04 7.32 7.76 1droA6 TYR 47 H 0.31 0.35 0.14 -0.55 8.29 8.54 1droA6 TYR 47 HA 0.26 -0.13 0.44 -0.75 4.56 4.37 1droA6 TYR 47 HB2 0.37 0.02 0.21 -0.04 3.06 3.62 1droA6 TYR 47 HB3 0.33 0.18 0.12 -0.04 2.98 3.57 1droA6 TYR 47 HD2 0.23 -0.08 -0.29 -0.04 7.15 6.97 1droA6 TYR 47 HE2 -0.02 -0.06 -0.18 -0.04 6.85 6.56 1droA6 LYS 48 H 0.33 0.02 0.22 -0.55 8.42 8.43 1droA6 LYS 48 HA -0.06 -0.04 0.71 -0.75 4.32 4.18 1droA6 LYS 48 HB2 -0.65 0.09 0.18 -0.04 1.87 1.45 1droA6 LYS 48 HB3 -0.04 -0.15 0.21 -0.04 1.79 1.77 1droA6 LYS 48 HG2 -0.19 -0.02 -0.01 -0.04 1.46 1.20 1droA6 LYS 48 HG3 -0.13 0.01 0.04 -0.04 1.46 1.33 1droA6 LYS 48 HD2 -0.29 -0.00 0.07 -0.04 1.69 1.43 1droA6 LYS 48 HD3 -0.46 0.22 0.19 -0.04 1.68 1.59 1droA6 LYS 48 HE2 -2.42 -0.03 0.06 -0.04 2.99 0.56 1droA6 LYS 48 HE3 -0.61 -0.05 0.05 -0.04 2.99 2.34 1droA6 ASP 49 H 0.18 -0.07 0.08 -0.55 8.40 8.04 1droA6 ASP 49 HA 0.01 0.24 0.29 -0.75 4.63 4.41 1droA6 ASP 49 HB2 0.03 -0.02 0.01 -0.04 2.71 2.69 1droA6 ASP 49 HB3 -0.04 0.04 0.18 -0.04 2.70 2.83 1droA6 GLN 50 H 0.01 0.23 0.06 -0.55 8.47 8.22 1droA6 GLN 50 HA 0.16 0.17 0.82 -0.75 4.36 4.76 1droA6 GLN 50 HB2 -0.02 0.09 0.07 -0.04 2.15 2.26 1droA6 GLN 50 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 1droA6 GLN 50 HG2 -0.00 -0.04 0.14 -0.04 2.40 2.46 1droA6 GLN 50 HG3 -0.02 0.07 0.10 -0.04 2.39 2.50 1droA6 GLN 50 HE21 -0.10 0.04 0.01 -0.04 6.97 6.89 1droA6 GLN 50 HE22 -0.10 0.02 0.01 -0.04 7.69 7.58 1droA6 LYS 51 H 0.21 0.29 -0.21 -0.55 8.42 8.15 1droA6 LYS 51 HA 0.07 0.32 0.73 -0.75 4.32 4.69 1droA6 LYS 51 HB2 0.10 0.10 -0.00 -0.04 1.87 2.02 1droA6 LYS 51 HB3 0.07 0.12 -0.08 -0.04 1.79 1.86 1droA6 LYS 51 HG2 0.14 -0.07 -0.04 -0.04 1.46 1.45 1droA6 LYS 51 HG3 0.19 -0.02 0.17 -0.04 1.46 1.76 1droA6 LYS 51 HD2 0.31 -0.15 0.24 -0.04 1.69 2.04 1droA6 LYS 51 HD3 0.22 0.06 -0.01 -0.04 1.68 1.90 1droA6 LYS 51 HE2 0.09 0.09 0.01 -0.04 2.99 3.14 1droA6 LYS 51 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1droA6 GLY 52 H 0.11 0.07 -0.06 -0.55 8.43 8.01 1droA6 GLY 52 HA2 0.03 0.11 0.41 -0.51 4.01 4.05 1droA6 GLY 52 HA3 0.01 0.03 -0.03 -0.51 4.01 3.51 1droA6 TYR 53 H 0.12 -0.24 -0.23 -0.55 8.29 7.39 1droA6 TYR 53 HA -0.01 0.44 0.47 -0.75 4.56 4.70 1droA6 TYR 53 HB2 0.02 -0.27 0.19 -0.04 3.06 2.97 1droA6 TYR 53 HB3 -0.04 0.02 -0.16 -0.04 2.98 2.77 1droA6 TYR 53 HD2 -0.04 0.02 0.06 -0.04 7.15 7.15 1droA6 TYR 53 HE2 -0.40 0.02 -0.03 -0.04 6.85 6.40 1droA6 LYS 54 H 0.14 -0.24 -0.94 -0.55 8.42 6.82 1droA6 LYS 54 HA 0.04 -0.02 0.32 -0.75 4.32 3.91 1droA6 LYS 54 HB2 0.06 -0.09 0.31 -0.04 1.87 2.10 1droA6 LYS 54 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 1droA6 LYS 54 HG2 0.02 -0.09 0.13 -0.04 1.46 1.48 1droA6 LYS 54 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 1droA6 LYS 54 HD2 0.01 -0.03 0.10 -0.04 1.69 1.72 1droA6 LYS 54 HD3 0.01 0.18 0.20 -0.04 1.68 2.04 1droA6 LYS 54 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1droA6 LYS 54 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1droA6 SER 55 H 0.05 0.23 -0.61 -0.55 8.46 7.59 1droA6 SER 55 HA 0.02 0.12 0.67 -0.75 4.49 4.56 1droA6 SER 55 HB2 0.02 0.00 0.08 -0.04 3.95 4.02 1droA6 SER 55 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.82 1droA6 ASN 56 H 0.04 0.49 0.12 -0.55 8.53 8.63 1droA6 ASN 56 HA 0.03 0.21 0.87 -0.75 4.76 5.12 1droA6 ASN 56 HB2 -0.01 -0.10 0.06 -0.04 2.88 2.80 1droA6 ASN 56 HB3 -0.00 -0.06 0.09 -0.04 2.79 2.77 1droA6 ASN 56 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 1droA6 ASN 56 HD22 0.00 -0.02 -0.06 -0.04 7.74 7.62 1droA6 PRO 57 HA 0.20 0.13 0.47 -0.51 4.44 4.73 1droA6 PRO 57 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 1droA6 PRO 57 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 1droA6 PRO 57 HG2 0.01 -0.04 0.05 -0.04 2.03 2.02 1droA6 PRO 57 HG3 0.02 0.04 0.06 -0.04 2.03 2.12 1droA6 PRO 57 HD2 0.02 0.06 0.26 -0.04 3.68 3.97 1droA6 PRO 57 HD3 0.04 0.21 0.15 -0.04 3.65 4.00 1droA6 GLU 58 H -0.02 0.04 -0.33 -0.55 8.60 7.75 1droA6 GLU 58 HA -0.07 0.21 0.73 -0.75 4.29 4.41 1droA6 GLU 58 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 1droA6 GLU 58 HB3 -0.03 0.01 -0.02 -0.04 1.99 1.92 1droA6 GLU 58 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1droA6 GLU 58 HG3 -0.03 -0.00 -0.11 -0.04 2.34 2.15 1droA6 LEU 59 H -0.08 0.15 -0.23 -0.55 8.37 7.67 1droA6 LEU 59 HA -0.10 0.17 0.78 -0.75 4.35 4.44 1droA6 LEU 59 HB2 -0.04 0.08 0.04 -0.04 1.64 1.68 1droA6 LEU 59 HB3 -0.04 -0.03 0.10 -0.04 1.64 1.63 1droA6 LEU 59 HG -0.05 -0.01 -0.32 -0.04 1.64 1.22 1droA6 LEU 59 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1droA6 LEU 59 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1droA6 THR 60 H -0.08 0.19 0.08 -0.55 8.28 7.93 1droA6 THR 60 HA -0.04 -0.28 0.40 -0.75 4.39 3.71 1droA6 THR 60 HB -0.04 -0.16 0.34 -0.04 4.32 4.42 1droA6 THR 60 HG23 -0.44 0.14 -0.29 -0.04 1.22 0.59 1droA6 PHE 61 H 0.25 0.02 0.23 -0.55 8.34 8.29 1droA6 PHE 61 HA 0.04 0.01 0.56 -0.75 4.62 4.47 1droA6 PHE 61 HB2 0.07 -0.14 0.23 -0.04 3.15 3.27 1droA6 PHE 61 HB3 0.09 -0.07 0.10 -0.04 3.06 3.14 1droA6 PHE 61 HD2 0.02 -0.12 -0.04 -0.04 7.28 7.11 1droA6 PHE 61 HE2 -0.04 -0.03 -0.04 -0.04 7.38 7.24 1droA6 PHE 61 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.21 1droA6 ARG 62 H -0.01 0.05 0.21 -0.55 8.46 8.16 1droA6 ARG 62 HA -0.20 -0.03 0.46 -0.75 4.34 3.82 1droA6 ARG 62 HB2 -0.22 -0.01 0.18 -0.04 1.90 1.81 1droA6 ARG 62 HB3 -0.22 0.08 0.03 -0.04 1.80 1.66 1droA6 ARG 62 HG2 -0.07 0.00 0.10 -0.04 1.67 1.66 1droA6 ARG 62 HG3 -0.04 -0.02 0.14 -0.04 1.67 1.71 1droA6 ARG 62 HD2 -0.00 -0.01 0.08 -0.04 3.22 3.25 1droA6 ARG 62 HD3 -0.04 0.06 0.07 -0.04 3.22 3.26 1droA6 GLY 63 H -0.18 -0.00 0.23 -0.55 8.43 7.92 1droA6 GLY 63 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 1droA6 GLY 63 HA3 -0.19 0.18 0.74 -0.51 4.01 4.23 1droA6 GLU 64 H -0.09 -0.19 0.16 -0.55 8.60 7.93 1droA6 GLU 64 HA 0.08 0.13 0.24 -0.75 4.29 3.98 1droA6 GLU 64 HB2 -0.09 -0.01 -0.06 -0.04 2.09 1.89 1droA6 GLU 64 HB3 -0.05 0.13 -0.26 -0.04 1.99 1.76 1droA6 GLU 64 HG2 -0.09 0.08 0.10 -0.04 2.34 2.39 1droA6 GLU 64 HG3 -0.09 0.06 0.08 -0.04 2.34 2.36 1droA6 PRO 65 HA -0.16 0.10 0.24 -0.51 4.44 4.11 1droA6 PRO 65 HB2 -0.40 0.06 -0.03 -0.04 2.28 1.87 1droA6 PRO 65 HB3 -0.24 0.01 0.18 -0.04 2.02 1.94 1droA6 PRO 65 HG2 -0.14 0.02 0.04 -0.04 2.03 1.91 1droA6 PRO 65 HG3 -0.13 0.08 0.09 -0.04 2.03 2.04 1droA6 PRO 65 HD2 -0.10 0.08 -0.25 -0.04 3.68 3.37 1droA6 PRO 65 HD3 -0.09 -0.10 0.22 -0.04 3.65 3.64 1droA6 SER 66 H -0.33 0.13 0.18 -0.55 8.46 7.89 1droA6 SER 66 HA -0.33 0.17 0.66 -0.75 4.49 4.23 1droA6 SER 66 HB2 -0.10 -0.12 0.15 -0.04 3.95 3.84 1droA6 SER 66 HB3 -0.10 0.13 0.10 -0.04 3.93 4.02 1droA6 TYR 67 H -0.11 0.19 0.20 -0.55 8.29 8.02 1droA6 TYR 67 HA -0.04 0.18 0.56 -0.75 4.56 4.50 1droA6 TYR 67 HB2 -0.27 -0.06 0.15 -0.04 3.06 2.84 1droA6 TYR 67 HB3 0.05 0.04 -0.01 -0.04 2.98 3.03 1droA6 TYR 67 HD2 -0.15 -0.04 -0.08 -0.04 7.15 6.84 1droA6 TYR 67 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 1droA6 ASP 68 H 0.02 0.20 0.05 -0.55 8.40 8.12 1droA6 ASP 68 HA 0.01 0.09 0.74 -0.75 4.63 4.72 1droA6 ASP 68 HB2 0.01 0.00 0.18 -0.04 2.71 2.85 1droA6 ASP 68 HB3 0.02 -0.02 0.23 -0.04 2.70 2.89 1droA6 LEU 69 H 0.01 0.11 -0.24 -0.55 8.37 7.71 1droA6 LEU 69 HA 0.06 0.09 0.72 -0.75 4.35 4.47 1droA6 LEU 69 HB2 0.06 0.04 0.19 -0.04 1.64 1.88 1droA6 LEU 69 HB3 0.10 -0.08 0.09 -0.04 1.64 1.72 1droA6 LEU 69 HG -0.12 0.05 0.05 -0.04 1.64 1.59 1droA6 LEU 69 HD13 -0.11 -0.02 0.06 -0.04 0.93 0.82 1droA6 LEU 69 HD23 0.08 -0.08 -0.13 -0.04 0.89 0.72 1droA6 GLN 70 H 0.03 0.27 -0.25 -0.55 8.47 7.98 1droA6 GLN 70 HA 0.03 0.44 0.91 -0.75 4.36 4.98 1droA6 GLN 70 HB2 0.02 -0.03 0.15 -0.04 2.15 2.24 1droA6 GLN 70 HB3 0.02 0.11 0.19 -0.04 2.02 2.29 1droA6 GLN 70 HG2 0.02 0.06 -0.02 -0.04 2.40 2.43 1droA6 GLN 70 HG3 0.02 -0.02 0.00 -0.04 2.39 2.35 1droA6 GLN 70 HE21 0.02 0.02 -0.00 -0.04 6.97 6.96 1droA6 GLN 70 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1droA6 ASN 71 H 0.04 -0.16 -0.52 -0.55 8.53 7.33 1droA6 ASN 71 HA 0.02 0.21 0.76 -0.75 4.76 5.00 1droA6 ASN 71 HB2 0.04 -0.10 0.07 -0.04 2.88 2.85 1droA6 ASN 71 HB3 0.03 -0.04 -0.03 -0.04 2.79 2.71 1droA6 ASN 71 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1droA6 ASN 71 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 1droA6 ALA 72 H 0.05 -0.16 -0.06 -0.55 8.40 7.69 1droA6 ALA 72 HA 0.04 -0.17 0.39 -0.75 4.34 3.85 1droA6 ALA 72 HB3 0.10 0.06 0.13 -0.04 1.41 1.66 1droA6 ALA 73 H 0.03 0.36 0.15 -0.55 8.40 8.40 1droA6 ALA 73 HA 0.03 0.33 0.78 -0.75 4.34 4.73 1droA6 ALA 73 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1droA6 ILE 74 H 0.02 0.24 0.21 -0.55 8.25 8.18 1droA6 ILE 74 HA 0.04 0.14 1.10 -0.75 4.18 4.71 1droA6 ILE 74 HB 0.04 0.04 -0.06 -0.04 1.89 1.87 1droA6 ILE 74 HG12 0.08 -0.10 0.02 -0.04 1.49 1.44 1droA6 ILE 74 HG13 0.07 0.13 -0.22 -0.04 1.21 1.14 1droA6 ILE 74 HG23 0.05 -0.03 -0.18 -0.04 0.93 0.73 1droA6 ILE 74 HD13 0.08 -0.06 -0.40 -0.04 0.88 0.46 1droA6 GLU 75 H 0.04 0.44 0.35 -0.55 8.60 8.88 1droA6 GLU 75 HA 0.02 0.08 0.66 -0.75 4.29 4.29 1droA6 GLU 75 HB2 0.00 0.10 -0.27 -0.04 2.09 1.88 1droA6 GLU 75 HB3 0.01 -0.04 -0.08 -0.04 1.99 1.84 1droA6 GLU 75 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1droA6 GLU 75 HG3 0.00 0.16 0.05 -0.04 2.34 2.51 1droA6 ILE 76 H 0.01 0.18 0.18 -0.55 8.25 8.07 1droA6 ILE 76 HA 0.05 0.12 0.98 -0.75 4.18 4.58 1droA6 ILE 76 HB 0.01 0.07 0.07 -0.04 1.89 1.99 1droA6 ILE 76 HG12 0.04 -0.03 -0.19 -0.04 1.49 1.28 1droA6 ILE 76 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.13 1droA6 ILE 76 HG23 0.03 0.04 0.09 -0.04 0.93 1.04 1droA6 ILE 76 HD13 0.03 0.00 -0.03 -0.04 0.88 0.85 1droA6 ALA 77 H 0.07 0.34 0.21 -0.55 8.40 8.47 1droA6 ALA 77 HA 0.11 0.03 0.48 -0.75 4.34 4.21 1droA6 ALA 77 HB3 0.19 0.01 0.09 -0.04 1.41 1.66 1droA6 SER 78 H -0.67 0.00 0.01 -0.55 8.46 7.26 1droA6 SER 78 HA -0.16 0.26 0.94 -0.75 4.49 4.77 1droA6 SER 78 HB2 -0.23 0.03 -0.05 -0.04 3.95 3.66 1droA6 SER 78 HB3 -0.24 -0.05 0.11 -0.04 3.93 3.70 1droA6 ASP 79 H -0.56 0.14 0.05 -0.55 8.40 7.48 1droA6 ASP 79 HA -0.17 0.28 0.96 -0.75 4.63 4.95 1droA6 ASP 79 HB2 -0.16 -0.03 0.07 -0.04 2.71 2.56 1droA6 ASP 79 HB3 -0.10 0.01 0.21 -0.04 2.70 2.77 1droA6 TYR 80 H -0.21 0.22 -0.12 -0.55 8.29 7.64 1droA6 TYR 80 HA -0.03 0.26 0.84 -0.75 4.56 4.87 1droA6 TYR 80 HB2 -0.05 -0.28 -0.22 -0.04 3.06 2.46 1droA6 TYR 80 HB3 -0.05 0.19 0.10 -0.04 2.98 3.18 1droA6 TYR 80 HD2 -0.03 0.04 -0.38 -0.04 7.15 6.74 1droA6 TYR 80 HE2 0.01 0.07 -0.06 -0.04 6.85 6.82 1droA6 THR 81 H 0.10 0.24 0.09 -0.55 8.28 8.16 1droA6 THR 81 HA 0.04 0.22 0.81 -0.75 4.39 4.71 1droA6 THR 81 HB 0.01 0.02 0.16 -0.04 4.32 4.46 1droA6 THR 81 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1droA6 LYS 82 H 0.09 0.04 -0.53 -0.55 8.42 7.47 1droA6 LYS 82 HA 0.06 0.00 0.40 -0.75 4.32 4.03 1droA6 LYS 82 HB2 -0.05 0.15 0.31 -0.04 1.87 2.25 1droA6 LYS 82 HB3 -0.06 -0.00 -0.41 -0.04 1.79 1.27 1droA6 LYS 82 HG2 -0.24 -0.02 -0.25 -0.04 1.46 0.91 1droA6 LYS 82 HG3 -0.18 -0.07 -0.17 -0.04 1.46 1.00 1droA6 LYS 82 HD2 -0.14 0.00 -0.02 -0.04 1.69 1.48 1droA6 LYS 82 HD3 -0.11 0.06 -0.01 -0.04 1.68 1.58 1droA6 LYS 82 HE2 -0.22 -0.01 -0.07 -0.04 2.99 2.65 1droA6 LYS 82 HE3 -0.31 -0.02 -0.08 -0.04 2.99 2.54 1droA6 LYS 83 H 0.06 0.23 0.09 -0.55 8.42 8.25 1droA6 LYS 83 HA -0.06 0.08 0.30 -0.75 4.32 3.88 1droA6 LYS 83 HB2 -0.57 0.17 0.34 -0.04 1.87 1.77 1droA6 LYS 83 HB3 -0.32 -0.01 0.15 -0.04 1.79 1.56 1droA6 LYS 83 HG2 -0.60 -0.04 -0.15 -0.04 1.46 0.63 1droA6 LYS 83 HG3 -0.51 0.11 -0.47 -0.04 1.46 0.55 1droA6 LYS 83 HD2 -0.99 0.01 -0.03 -0.04 1.69 0.64 1droA6 LYS 83 HD3 -2.80 -0.02 -0.07 -0.04 1.68 -1.25 1droA6 LYS 83 HE2 -0.63 0.03 -0.10 -0.04 2.99 2.26 1droA6 LYS 83 HE3 -1.02 0.00 -0.05 -0.04 2.99 1.88 1droA6 LYS 84 H 0.13 0.00 -0.53 -0.55 8.42 7.46 1droA6 LYS 84 HA 0.21 0.09 0.53 -0.75 4.32 4.40 1droA6 LYS 84 HB2 0.02 -0.11 -0.08 -0.04 1.87 1.66 1droA6 LYS 84 HB3 -0.37 0.07 -0.06 -0.04 1.79 1.39 1droA6 LYS 84 HG2 -0.14 0.05 -0.04 -0.04 1.46 1.29 1droA6 LYS 84 HG3 -0.14 -0.41 -0.12 -0.04 1.46 0.75 1droA6 LYS 84 HD2 -0.11 0.14 0.12 -0.04 1.69 1.80 1droA6 LYS 84 HD3 -0.12 0.00 0.04 -0.04 1.68 1.57 1droA6 LYS 84 HE2 -0.19 -0.06 0.06 -0.04 2.99 2.76 1droA6 LYS 84 HE3 -0.11 0.07 0.05 -0.04 2.99 2.97 1droA6 HIS 85 H 0.16 -0.12 -0.86 -0.55 8.41 7.05 1droA6 HIS 85 HA 0.05 0.26 0.74 -0.75 4.63 4.93 1droA6 HIS 85 HB2 0.01 -0.03 0.02 -0.04 3.26 3.23 1droA6 HIS 85 HB3 0.03 0.02 0.13 -0.04 3.20 3.33 1droA6 HIS 85 HD2 0.02 0.04 -0.04 -0.04 6.97 6.94 1droA6 HIS 85 HE1 0.00 0.03 -0.11 -0.04 7.75 7.62 1droA6 VAL 86 H 0.12 0.22 -0.20 -0.55 8.24 7.84 1droA6 VAL 86 HA 0.11 0.32 1.05 -0.75 4.13 4.86 1droA6 VAL 86 HB 0.14 -0.16 0.01 -0.04 2.12 2.06 1droA6 VAL 86 HG13 0.27 0.07 -0.04 -0.04 0.97 1.23 1droA6 VAL 86 HG23 0.32 -0.05 -0.45 -0.04 0.95 0.73 1droA6 LEU 87 H 0.08 0.44 0.38 -0.55 8.37 8.72 1droA6 LEU 87 HA 0.08 0.23 0.99 -0.75 4.35 4.90 1droA6 LEU 87 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 1droA6 LEU 87 HB3 0.09 0.07 0.14 -0.04 1.64 1.90 1droA6 LEU 87 HG 0.04 0.05 0.23 -0.04 1.64 1.92 1droA6 LEU 87 HD13 0.21 0.00 -0.11 -0.04 0.93 1.00 1droA6 LEU 87 HD23 0.12 -0.02 -0.19 -0.04 0.89 0.76 1droA6 ARG 88 H 0.06 0.35 0.20 -0.55 8.46 8.52 1droA6 ARG 88 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 1droA6 ARG 88 HB2 0.02 0.11 -0.20 -0.04 1.90 1.80 1droA6 ARG 88 HB3 -0.03 -0.04 -0.14 -0.04 1.80 1.55 1droA6 ARG 88 HG2 -0.03 -0.06 -0.05 -0.04 1.67 1.48 1droA6 ARG 88 HG3 0.08 0.09 -0.77 -0.04 1.67 1.04 1droA6 ARG 88 HD2 0.14 -0.04 -0.18 -0.04 3.22 3.09 1droA6 ARG 88 HD3 0.12 0.05 -0.44 -0.04 3.22 2.91 1droA6 VAL 89 H 0.06 0.49 -0.03 -0.55 8.24 8.21 1droA6 VAL 89 HA 0.06 0.25 1.19 -0.75 4.13 4.88 1droA6 VAL 89 HB 0.13 -0.10 0.11 -0.04 2.12 2.21 1droA6 VAL 89 HG13 0.27 -0.03 -0.01 -0.04 0.97 1.15 1droA6 VAL 89 HG23 0.10 0.00 0.06 -0.04 0.95 1.07 1droA6 LYS 90 H 0.02 0.25 -0.16 -0.55 8.42 7.98 1droA6 LYS 90 HA -0.10 0.00 0.50 -0.75 4.32 3.97 1droA6 LYS 90 HB2 -0.03 0.01 -0.08 -0.04 1.87 1.73 1droA6 LYS 90 HB3 -0.03 0.08 -0.11 -0.04 1.79 1.70 1droA6 LYS 90 HG2 -0.09 0.08 -0.03 -0.04 1.46 1.38 1droA6 LYS 90 HG3 -0.13 -0.08 -0.10 -0.04 1.46 1.11 1droA6 LYS 90 HD2 -0.09 0.00 -0.09 -0.04 1.69 1.47 1droA6 LYS 90 HD3 -0.06 -0.03 -0.12 -0.04 1.68 1.43 1droA6 LYS 90 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.83 1droA6 LYS 90 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.84 1droA6 LEU 91 H -0.09 0.35 0.24 -0.55 8.37 8.32 1droA6 LEU 91 HA 0.02 0.20 0.91 -0.75 4.35 4.74 1droA6 LEU 91 HB2 -0.10 0.17 0.14 -0.04 1.64 1.81 1droA6 LEU 91 HB3 -0.02 -0.20 0.14 -0.04 1.64 1.52 1droA6 LEU 91 HG 0.16 0.07 -0.12 -0.04 1.64 1.70 1droA6 LEU 91 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 1droA6 LEU 91 HD23 0.10 0.04 0.06 -0.04 0.89 1.05 1droA6 ALA 92 H 0.01 0.18 0.06 -0.55 8.40 8.10 1droA6 ALA 92 HA -0.01 0.25 0.77 -0.75 4.34 4.59 1droA6 ALA 92 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1droA6 ASN 93 H -0.03 -0.09 -0.40 -0.55 8.53 7.46 1droA6 ASN 93 HA -0.01 0.29 0.92 -0.75 4.76 5.21 1droA6 ASN 93 HB2 -0.00 0.07 0.04 -0.04 2.88 2.95 1droA6 ASN 93 HB3 0.00 0.01 -0.06 -0.04 2.79 2.70 1droA6 ASN 93 HD21 -0.01 0.09 -0.08 -0.04 7.03 6.98 1droA6 ASN 93 HD22 -0.07 -0.02 -0.02 -0.04 7.74 7.59 1droA6 GLY 94 H -0.06 -0.08 0.04 -0.55 8.43 7.79 1droA6 GLY 94 HA2 -0.05 0.08 0.22 -0.51 4.01 3.75 1droA6 GLY 94 HA3 -0.04 0.18 0.69 -0.51 4.01 4.33 1droA6 ALA 95 H -0.13 -0.01 0.13 -0.55 8.40 7.84 1droA6 ALA 95 HA -0.18 0.10 0.64 -0.75 4.34 4.14 1droA6 ALA 95 HB3 -0.32 0.05 0.19 -0.04 1.41 1.28 1droA6 LEU 96 H -0.44 0.13 0.19 -0.55 8.37 7.71 1droA6 LEU 96 HA -0.40 0.19 0.81 -0.75 4.35 4.21 1droA6 LEU 96 HB2 -0.37 0.07 -0.13 -0.04 1.64 1.17 1droA6 LEU 96 HB3 -0.22 -0.04 -0.15 -0.04 1.64 1.19 1droA6 LEU 96 HG -0.24 0.08 -0.48 -0.04 1.64 0.96 1droA6 LEU 96 HD13 -0.44 -0.03 0.02 -0.04 0.93 0.44 1droA6 LEU 96 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.53 1droA6 PHE 97 H -0.14 0.35 -0.11 -0.55 8.34 7.90 1droA6 PHE 97 HA -0.07 0.19 0.61 -0.75 4.62 4.60 1droA6 PHE 97 HB2 0.01 0.05 0.17 -0.04 3.15 3.34 1droA6 PHE 97 HB3 0.06 -0.04 0.00 -0.04 3.06 3.04 1droA6 PHE 97 HD2 0.16 0.12 -0.02 -0.04 7.28 7.50 1droA6 PHE 97 HE2 -0.12 -0.00 -0.08 -0.04 7.38 7.13 1droA6 PHE 97 HZ -1.39 -0.00 -0.08 -0.04 7.32 5.80 1droA6 LEU 98 H -0.25 0.46 -0.13 -0.55 8.37 7.90 1droA6 LEU 98 HA -0.05 0.13 0.48 -0.75 4.35 4.16 1droA6 LEU 98 HB2 -0.65 -0.20 0.09 -0.04 1.64 0.83 1droA6 LEU 98 HB3 -0.01 0.17 0.15 -0.04 1.64 1.91 1droA6 LEU 98 HG -0.17 -0.07 -0.02 -0.04 1.64 1.34 1droA6 LEU 98 HD13 -0.59 -0.02 -0.05 -0.04 0.93 0.23 1droA6 LEU 98 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 1droA6 LEU 99 H 0.02 0.38 0.18 -0.55 8.37 8.39 1droA6 LEU 99 HA -0.18 0.18 0.94 -0.75 4.35 4.54 1droA6 LEU 99 HB2 -0.21 -0.04 0.05 -0.04 1.64 1.40 1droA6 LEU 99 HB3 -0.73 0.02 -0.10 -0.04 1.64 0.78 1droA6 LEU 99 HG -0.02 -0.09 -0.11 -0.04 1.64 1.37 1droA6 LEU 99 HD13 0.03 0.01 -0.16 -0.04 0.93 0.76 1droA6 LEU 99 HD23 -0.12 0.02 -0.83 -0.04 0.89 -0.08 1droA6 GLN 100 H 0.01 0.63 0.19 -0.55 8.47 8.75 1droA6 GLN 100 HA 0.04 0.19 1.06 -0.75 4.36 4.90 1droA6 GLN 100 HB2 0.12 -0.06 0.06 -0.04 2.15 2.22 1droA6 GLN 100 HB3 0.06 0.12 0.34 -0.04 2.02 2.50 1droA6 GLN 100 HG2 -0.03 0.10 -0.05 -0.04 2.40 2.38 1droA6 GLN 100 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.34 1droA6 GLN 100 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.80 1droA6 GLN 100 HE22 -0.15 0.00 -0.01 -0.04 7.69 7.49 1droA6 ALA 101 H 0.02 0.22 0.07 -0.55 8.40 8.16 1droA6 ALA 101 HA -0.01 0.13 0.38 -0.75 4.34 4.09 1droA6 ALA 101 HB3 0.19 -0.03 -0.03 -0.04 1.41 1.50 1droA6 HIS 102 H 0.12 0.05 0.17 -0.55 8.41 8.22 1droA6 HIS 102 HA -0.05 0.26 0.60 -0.75 4.63 4.68 1droA6 HIS 102 HB2 -0.14 0.12 0.17 -0.04 3.26 3.37 1droA6 HIS 102 HB3 -0.10 -0.11 0.21 -0.04 3.20 3.16 1droA6 HIS 102 HD2 -0.17 0.04 0.06 -0.04 6.97 6.85 1droA6 HIS 102 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.70 1droA6 ASP 103 H 0.05 -0.11 0.13 -0.55 8.40 7.93 1droA6 ASP 103 HA -0.01 0.33 0.52 -0.75 4.63 4.71 1droA6 ASP 103 HB2 -0.14 0.06 0.15 -0.04 2.71 2.75 1droA6 ASP 103 HB3 -0.04 -0.37 0.15 -0.04 2.70 2.40 1droA6 ASP 104 H 0.06 -0.14 -0.06 -0.55 8.40 7.70 1droA6 ASP 104 HA 0.07 0.06 0.34 -0.75 4.63 4.34 1droA6 ASP 104 HB2 0.03 0.13 0.06 -0.04 2.71 2.89 1droA6 ASP 104 HB3 0.03 0.11 0.32 -0.04 2.70 3.12 1droA6 THR 105 H 0.01 0.24 -0.56 -0.55 8.28 7.42 1droA6 THR 105 HA 0.03 0.23 0.69 -0.75 4.39 4.59 1droA6 THR 105 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1droA6 THR 105 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.15 1droA6 GLU 106 H 0.02 -0.05 0.01 -0.55 8.60 8.02 1droA6 GLU 106 HA -0.05 0.25 0.62 -0.75 4.29 4.35 1droA6 GLU 106 HB2 -0.11 0.19 0.08 -0.04 2.09 2.20 1droA6 GLU 106 HB3 -0.01 -0.14 0.16 -0.04 1.99 1.96 1droA6 GLU 106 HG2 0.13 -0.11 0.00 -0.04 2.34 2.32 1droA6 GLU 106 HG3 0.38 0.00 -0.50 -0.04 2.34 2.18 1droA6 MET 107 H 0.11 -0.19 -0.29 -0.55 8.47 7.55 1droA6 MET 107 HA 0.25 0.04 0.44 -0.75 4.52 4.50 1droA6 MET 107 HB2 0.11 -0.07 0.11 -0.04 2.15 2.25 1droA6 MET 107 HB3 0.10 0.14 0.14 -0.04 2.03 2.37 1droA6 MET 107 HG2 0.12 -0.04 -0.08 -0.04 2.63 2.59 1droA6 MET 107 HG3 0.11 0.33 0.11 -0.04 2.56 3.07 1droA6 MET 107 HE3 0.09 0.02 -0.21 -0.04 2.10 1.96 1droA6 SER 108 H 0.11 0.32 -0.34 -0.55 8.46 7.99 1droA6 SER 108 HA 0.12 0.09 0.34 -0.75 4.49 4.29 1droA6 SER 108 HB2 0.07 0.09 0.11 -0.04 3.95 4.18 1droA6 SER 108 HB3 0.07 0.07 0.06 -0.04 3.93 4.08 1droA6 GLN 109 H 0.09 0.28 -0.29 -0.55 8.47 8.00 1droA6 GLN 109 HA 0.11 0.07 0.43 -0.75 4.36 4.21 1droA6 GLN 109 HB2 -0.02 -0.07 0.22 -0.04 2.15 2.24 1droA6 GLN 109 HB3 0.06 0.01 -0.03 -0.04 2.02 2.03 1droA6 GLN 109 HG2 0.05 0.02 0.04 -0.04 2.40 2.46 1droA6 GLN 109 HG3 0.03 0.07 0.08 -0.04 2.39 2.53 1droA6 GLN 109 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 1droA6 GLN 109 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1droA6 TRP 110 H 0.28 0.63 -0.26 -0.55 7.97 8.07 1droA6 TRP 110 HA 0.49 0.03 0.49 -0.75 4.62 4.87 1droA6 TRP 110 HB2 0.06 0.26 0.16 -0.04 3.23 3.67 1droA6 TRP 110 HB3 0.10 -0.04 -0.09 -0.04 3.23 3.16 1droA6 TRP 110 HD1 -0.06 -0.03 -0.25 -0.04 7.22 6.85 1droA6 TRP 110 HE1 -0.12 -0.09 -0.13 -0.04 10.20 9.82 1droA6 TRP 110 HE3 0.18 -0.02 -0.01 -0.04 7.59 7.70 1droA6 TRP 110 HZ2 -0.02 -0.13 -0.17 -0.04 7.44 7.08 1droA6 TRP 110 HZ3 0.15 0.41 0.04 -0.04 7.13 7.69 1droA6 TRP 110 HH2 0.11 0.07 -0.27 -0.04 7.19 7.06 1droA6 VAL 111 H 0.29 0.37 -0.33 -0.55 8.24 8.01 1droA6 VAL 111 HA 0.19 0.03 0.41 -0.75 4.13 4.01 1droA6 VAL 111 HB 0.16 0.05 0.11 -0.04 2.12 2.40 1droA6 VAL 111 HG13 0.09 0.06 -0.07 -0.04 0.97 1.01 1droA6 VAL 111 HG23 0.10 -0.02 -0.00 -0.04 0.95 0.98 1droA6 THR 112 H 0.15 0.57 -0.04 -0.55 8.28 8.40 1droA6 THR 112 HA 0.06 0.09 0.59 -0.75 4.39 4.38 1droA6 THR 112 HB 0.04 0.02 -0.05 -0.04 4.32 4.29 1droA6 THR 112 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.20 1droA6 SER 113 H 0.11 0.54 -0.17 -0.55 8.46 8.39 1droA6 SER 113 HA -0.07 0.07 0.62 -0.75 4.49 4.36 1droA6 SER 113 HB2 -0.25 0.17 0.16 -0.04 3.95 3.98 1droA6 SER 113 HB3 -0.24 -0.19 -0.02 -0.04 3.93 3.44 1droA6 LEU 114 H 0.17 0.57 -0.00 -0.55 8.37 8.57 1droA6 LEU 114 HA 0.11 -0.21 0.49 -0.75 4.35 3.99 1droA6 LEU 114 HB2 0.19 0.09 0.20 -0.04 1.64 2.07 1droA6 LEU 114 HB3 0.15 -0.03 0.02 -0.04 1.64 1.74 1droA6 LEU 114 HG 0.40 0.04 -0.03 -0.04 1.64 2.01 1droA6 LEU 114 HD13 0.18 -0.04 -0.07 -0.04 0.93 0.95 1droA6 LEU 114 HD23 0.38 -0.04 0.15 -0.04 0.89 1.35 1droA6 LYS 115 H 0.08 0.16 -0.86 -0.55 8.42 7.25 1droA6 LYS 115 HA 0.05 0.04 0.50 -0.75 4.32 4.16 1droA6 LYS 115 HB2 0.06 0.12 0.16 -0.04 1.87 2.17 1droA6 LYS 115 HB3 0.04 0.13 0.15 -0.04 1.79 2.07 1droA6 LYS 115 HG2 0.03 -0.00 -0.14 -0.04 1.46 1.30 1droA6 LYS 115 HG3 0.03 0.02 0.00 -0.04 1.46 1.48 1droA6 LYS 115 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.62 1droA6 LYS 115 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 1droA6 LYS 115 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.90 1droA6 LYS 115 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1droA6 ALA 116 H 0.02 0.37 -0.13 -0.55 8.40 8.12 1droA6 ALA 116 HA 0.01 0.00 0.45 -0.75 4.34 4.05 1droA6 ALA 116 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1droA6 GLN 117 H 0.03 0.04 -1.05 -0.55 8.47 6.95 1droA6 GLN 117 HA 0.02 0.05 0.33 -0.75 4.36 4.00 1droA6 GLN 117 HB2 0.06 -0.01 0.10 -0.04 2.15 2.26 1droA6 GLN 117 HB3 0.05 -0.26 -0.61 -0.04 2.02 1.15 1droA6 GLN 117 HG2 0.00 0.50 -0.83 -0.04 2.40 2.03 1droA6 GLN 117 HG3 0.04 -0.30 -0.23 -0.04 2.39 1.86 1droA6 GLN 117 HE21 0.00 -0.02 -0.10 -0.04 6.97 6.81 1droA6 GLN 117 HE22 0.01 0.29 -0.30 -0.04 7.69 7.64 1droA6 SER 118 H 0.05 0.26 0.13 -0.55 8.46 8.36 1droA6 SER 118 HA 0.04 0.19 0.60 -0.75 4.49 4.57 1droA6 SER 118 HB2 0.06 -0.03 0.09 -0.04 3.95 4.03 1droA6 SER 118 HB3 0.04 -0.03 -0.15 -0.04 3.93 3.75 1droA6 ASP 119 H 0.03 0.05 0.08 -0.55 8.40 8.01 1droA6 ASP 119 HA 0.02 0.16 0.86 -0.75 4.63 4.91 1droA6 ASP 119 HB2 0.02 0.03 0.07 -0.04 2.71 2.78 1droA6 ASP 119 HB3 0.02 0.01 0.24 -0.04 2.70 2.94 1droA6 SER 120 H 0.01 0.03 0.12 -0.55 8.46 8.08 1droA6 SER 120 HA 0.01 -0.09 0.37 -0.75 4.49 4.03 1droA6 SER 120 HB2 0.02 0.05 -0.32 -0.04 3.95 3.66 1droA6 SER 120 HB3 0.01 0.22 0.15 -0.04 3.93 4.27 1droA6 THR 121 H 0.01 0.06 0.12 -0.55 8.28 7.92 1droA6 THR 121 HA 0.01 -0.06 0.30 -0.75 4.39 3.89 1droA6 THR 121 HB 0.01 0.03 0.03 -0.04 4.32 4.35 1droA6 THR 121 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 1droA6 ALA 122 H 0.01 0.11 0.17 -0.55 8.40 8.15 1droA6 ALA 122 HA 0.01 0.19 0.68 -0.75 4.34 4.47 1droA6 ALA 122 HB3 0.02 0.04 0.07 -0.04 1.41 1.50