============================================================================= 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 -3.381 9.361 -17.151 -99.200 -91.000 TYR 13 0.840 3.751 -1.581 -24.089 -99.200 -91.000 HIS 18 0.900 4.659 -6.716 -9.413 -99.200 -91.000 TRP 20 1.040 7.407 -6.045 -4.752 -99.200 -91.000 TRP6 20 1.020 7.333 -4.330 -6.362 -99.200 -91.000 TRP 32 1.040 9.766 -2.023 -9.891 -99.200 -91.000 TRP6 32 1.020 9.189 0.256 -9.981 -99.200 -91.000 TYR 36 0.840 -0.780 -0.155 -24.194 -99.200 -91.000 PHE 46 1.000 -2.164 -5.295 -13.142 -99.200 -91.000 TYR 47 0.840 -4.417 -2.883 -21.162 -99.200 -91.000 TYR 53 0.840 -7.655 -6.314 -22.231 -99.200 -91.000 PHE 61 1.000 1.704 -10.504 -18.167 -99.200 -91.000 TYR 67 0.840 -4.983 -5.594 -7.141 -99.200 -91.000 TYR 80 0.840 14.492 8.651 -5.175 -99.200 -91.000 HIS 85 0.900 13.833 10.286 -13.265 -99.200 -91.000 PHE 97 1.000 -2.315 -1.646 -7.350 -99.200 -91.000 HIS 102 0.900 8.312 6.394 -23.509 -99.200 -91.000 TRP 110 1.040 0.956 7.047 -15.975 -99.200 -91.000 TRP6 110 1.020 -0.787 5.487 -15.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA7 GLY 1 HA2 0.00 -0.09 0.18 -0.51 4.01 3.59 1droA7 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 1droA7 SER 2 H 0.00 0.02 0.09 -0.55 8.46 8.02 1droA7 SER 2 HA 0.00 0.25 0.68 -0.75 4.49 4.67 1droA7 SER 2 HB2 0.00 -0.13 0.19 -0.04 3.95 3.97 1droA7 SER 2 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1droA7 GLY 3 H 0.00 0.02 0.11 -0.55 8.43 8.01 1droA7 GLY 3 HA2 0.00 -0.02 0.25 -0.51 4.01 3.74 1droA7 GLY 3 HA3 0.00 0.12 0.25 -0.51 4.01 3.87 1droA7 THR 4 H 0.00 -0.12 -0.37 -0.55 8.28 7.25 1droA7 THR 4 HA 0.00 0.21 0.69 -0.75 4.39 4.53 1droA7 THR 4 HB 0.00 -0.14 0.10 -0.04 4.32 4.24 1droA7 THR 4 HG23 0.00 0.06 -0.10 -0.04 1.22 1.14 1droA7 GLY 5 H 0.00 -0.05 0.05 -0.55 8.43 7.89 1droA7 GLY 5 HA2 0.01 -0.05 0.29 -0.51 4.01 3.75 1droA7 GLY 5 HA3 0.01 0.05 0.44 -0.51 4.01 3.99 1droA7 ALA 6 H 0.01 0.10 0.16 -0.55 8.40 8.13 1droA7 ALA 6 HA 0.01 0.08 0.45 -0.75 4.34 4.13 1droA7 ALA 6 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1droA7 GLY 7 H 0.02 0.15 0.01 -0.55 8.43 8.07 1droA7 GLY 7 HA2 0.02 0.10 0.39 -0.51 4.01 4.00 1droA7 GLY 7 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 1droA7 GLU 8 H 0.04 0.17 0.09 -0.55 8.60 8.35 1droA7 GLU 8 HA 0.06 0.20 0.79 -0.75 4.29 4.58 1droA7 GLU 8 HB2 0.08 0.03 -0.25 -0.04 2.09 1.91 1droA7 GLU 8 HB3 0.08 -0.02 -0.08 -0.04 1.99 1.93 1droA7 GLU 8 HG2 0.04 0.03 -0.58 -0.04 2.34 1.79 1droA7 GLU 8 HG3 0.04 0.00 -0.18 -0.04 2.34 2.17 1droA7 GLY 9 H 0.10 0.08 -0.10 -0.55 8.43 7.97 1droA7 GLY 9 HA2 0.07 0.15 0.42 -0.51 4.01 4.15 1droA7 GLY 9 HA3 0.16 -0.05 0.23 -0.51 4.01 3.83 1droA7 HIS 10 H 0.26 0.38 0.16 -0.55 8.41 8.65 1droA7 HIS 10 HA -0.31 0.23 0.69 -0.75 4.63 4.48 1droA7 HIS 10 HB2 -0.86 -0.02 0.02 -0.04 3.26 2.36 1droA7 HIS 10 HB3 -3.55 -0.06 -0.09 -0.04 3.20 -0.54 1droA7 HIS 10 HD2 -1.66 -0.10 -0.22 -0.04 6.97 4.95 1droA7 HIS 10 HE1 -0.18 -0.00 0.01 -0.04 7.75 7.53 1droA7 GLU 11 H -0.46 0.21 0.09 -0.55 8.60 7.90 1droA7 GLU 11 HA 0.41 0.11 0.73 -0.75 4.29 4.78 1droA7 GLU 11 HB2 0.29 0.13 0.16 -0.04 2.09 2.62 1droA7 GLU 11 HB3 0.22 -0.05 0.11 -0.04 1.99 2.23 1droA7 GLU 11 HG2 -0.05 -0.09 0.06 -0.04 2.34 2.22 1droA7 GLU 11 HG3 0.08 0.01 -0.00 -0.04 2.34 2.39 1droA7 GLY 12 H 0.37 0.28 0.25 -0.55 8.43 8.78 1droA7 GLY 12 HA2 0.10 0.18 0.74 -0.51 4.01 4.53 1droA7 GLY 12 HA3 0.26 -0.06 0.25 -0.51 4.01 3.96 1droA7 TYR 13 H -0.06 0.15 0.17 -0.55 8.29 8.00 1droA7 TYR 13 HA -0.44 0.38 1.10 -0.75 4.56 4.85 1droA7 TYR 13 HB2 -0.93 -0.04 0.06 -0.04 3.06 2.11 1droA7 TYR 13 HB3 -0.38 -0.03 0.17 -0.04 2.98 2.70 1droA7 TYR 13 HD2 -0.25 0.02 0.00 -0.04 7.15 6.88 1droA7 TYR 13 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 1droA7 VAL 14 H 0.03 0.52 0.28 -0.55 8.24 8.52 1droA7 VAL 14 HA 0.04 0.15 0.78 -0.75 4.13 4.35 1droA7 VAL 14 HB 0.06 0.20 0.20 -0.04 2.12 2.53 1droA7 VAL 14 HG13 0.18 -0.04 -0.31 -0.04 0.97 0.75 1droA7 VAL 14 HG23 -0.15 -0.03 -0.38 -0.04 0.95 0.36 1droA7 THR 15 H 0.04 0.46 0.16 -0.55 8.28 8.40 1droA7 THR 15 HA 0.05 0.19 0.95 -0.75 4.39 4.82 1droA7 THR 15 HB 0.14 -0.03 0.24 -0.04 4.32 4.62 1droA7 THR 15 HG23 0.07 0.00 -0.10 -0.04 1.22 1.16 1droA7 ARG 16 H -0.05 0.36 0.07 -0.55 8.46 8.29 1droA7 ARG 16 HA -0.13 -0.06 0.49 -0.75 4.34 3.88 1droA7 ARG 16 HB2 -0.21 -0.01 -0.01 -0.04 1.90 1.62 1droA7 ARG 16 HB3 -0.31 0.16 0.00 -0.04 1.80 1.61 1droA7 ARG 16 HG2 -0.34 0.04 0.09 -0.04 1.67 1.42 1droA7 ARG 16 HG3 -0.37 -0.07 -0.10 -0.04 1.67 1.09 1droA7 ARG 16 HD2 -0.28 0.05 -0.09 -0.04 3.22 2.86 1droA7 ARG 16 HD3 -0.29 0.05 -0.04 -0.04 3.22 2.90 1droA7 LYS 17 H -0.35 0.15 0.11 -0.55 8.42 7.78 1droA7 LYS 17 HA -0.74 0.16 0.75 -0.75 4.32 3.74 1droA7 LYS 17 HB2 -0.46 -0.05 0.14 -0.04 1.87 1.46 1droA7 LYS 17 HB3 -0.61 0.03 -0.15 -0.04 1.79 1.02 1droA7 LYS 17 HG2 -0.05 0.09 0.03 -0.04 1.46 1.49 1droA7 LYS 17 HG3 -0.06 -0.30 0.05 -0.04 1.46 1.11 1droA7 LYS 17 HD2 -0.19 0.16 -0.11 -0.04 1.69 1.50 1droA7 LYS 17 HD3 -0.33 -0.12 -0.12 -0.04 1.68 1.07 1droA7 LYS 17 HE2 0.01 -0.04 -0.17 -0.04 2.99 2.76 1droA7 LYS 17 HE3 -0.50 -0.00 -0.14 -0.04 2.99 2.31 1droA7 HIS 18 H -0.42 0.22 0.19 -0.55 8.41 7.85 1droA7 HIS 18 HA -0.12 -0.06 0.18 -0.75 4.63 3.87 1droA7 HIS 18 HB2 -0.22 -0.04 0.09 -0.04 3.26 3.05 1droA7 HIS 18 HB3 -0.37 0.17 0.34 -0.04 3.20 3.30 1droA7 HIS 18 HD2 -0.26 -0.06 -0.10 -0.04 6.97 6.50 1droA7 HIS 18 HE1 -0.83 0.01 -0.16 -0.04 7.75 6.72 1droA7 GLU 19 H 0.20 0.02 0.02 -0.55 8.60 8.28 1droA7 GLU 19 HA 0.04 -0.14 0.54 -0.75 4.29 3.98 1droA7 GLU 19 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 1droA7 GLU 19 HB3 0.09 0.01 0.03 -0.04 1.99 2.08 1droA7 GLU 19 HG2 0.15 -0.01 -0.02 -0.04 2.34 2.42 1droA7 GLU 19 HG3 -0.16 0.04 -0.18 -0.04 2.34 2.00 1droA7 TRP 20 H 0.12 0.15 0.28 -0.55 7.97 7.97 1droA7 TRP 20 HA -0.08 0.16 0.85 -0.75 4.62 4.79 1droA7 TRP 20 HB2 -0.02 -0.09 0.04 -0.04 3.23 3.12 1droA7 TRP 20 HB3 -0.00 0.05 -0.04 -0.04 3.23 3.20 1droA7 TRP 20 HD1 0.01 -0.01 0.11 -0.04 7.22 7.28 1droA7 TRP 20 HE1 0.11 0.01 0.01 -0.04 10.20 10.28 1droA7 TRP 20 HE3 -0.04 -0.11 -0.04 -0.04 7.59 7.36 1droA7 TRP 20 HZ2 0.31 -0.07 -0.16 -0.04 7.44 7.47 1droA7 TRP 20 HZ3 -0.50 -0.20 0.00 -0.04 7.13 6.39 1droA7 TRP 20 HH2 -1.32 -0.06 -0.07 -0.04 7.19 5.70 1droA7 ASP 21 H 0.28 0.21 0.14 -0.55 8.40 8.47 1droA7 ASP 21 HA 0.10 0.22 0.88 -0.75 4.63 5.08 1droA7 ASP 21 HB2 0.07 0.07 -0.10 -0.04 2.71 2.71 1droA7 ASP 21 HB3 0.05 -0.01 0.10 -0.04 2.70 2.80 1droA7 SER 22 H 0.06 0.05 0.15 -0.55 8.46 8.18 1droA7 SER 22 HA 0.05 0.26 0.86 -0.75 4.49 4.91 1droA7 SER 22 HB2 0.04 -0.00 0.01 -0.04 3.95 3.95 1droA7 SER 22 HB3 0.03 0.00 -0.00 -0.04 3.93 3.92 1droA7 THR 23 H 0.04 -0.04 0.14 -0.55 8.28 7.86 1droA7 THR 23 HA 0.03 0.13 0.65 -0.75 4.39 4.45 1droA7 THR 23 HB 0.02 0.03 0.02 -0.04 4.32 4.35 1droA7 THR 23 HG23 0.02 0.01 0.03 -0.04 1.22 1.23 1droA7 THR 24 H 0.03 0.37 0.19 -0.55 8.28 8.33 1droA7 THR 24 HA 0.03 -0.02 0.36 -0.75 4.39 4.01 1droA7 THR 24 HB 0.05 -0.12 -0.21 -0.04 4.32 4.00 1droA7 THR 24 HG23 0.04 0.07 0.04 -0.04 1.22 1.33 1droA7 LYS 25 H 0.03 0.11 0.07 -0.55 8.42 8.08 1droA7 LYS 25 HA 0.02 0.10 0.54 -0.75 4.32 4.23 1droA7 LYS 25 HB2 0.02 0.07 0.04 -0.04 1.87 1.96 1droA7 LYS 25 HB3 0.02 0.00 0.11 -0.04 1.79 1.88 1droA7 LYS 25 HG2 0.03 -0.27 0.07 -0.04 1.46 1.25 1droA7 LYS 25 HG3 0.03 0.15 -0.02 -0.04 1.46 1.57 1droA7 LYS 25 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1droA7 LYS 25 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1droA7 LYS 25 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 1droA7 LYS 25 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1droA7 LYS 26 H 0.04 -0.03 -0.20 -0.55 8.42 7.68 1droA7 LYS 26 HA 0.06 0.05 0.27 -0.75 4.32 3.95 1droA7 LYS 26 HB2 0.04 0.21 0.39 -0.04 1.87 2.47 1droA7 LYS 26 HB3 0.04 -0.09 -0.20 -0.04 1.79 1.50 1droA7 LYS 26 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 1droA7 LYS 26 HG3 0.05 -0.05 -0.12 -0.04 1.46 1.30 1droA7 LYS 26 HD2 0.08 -0.03 -0.09 -0.04 1.69 1.61 1droA7 LYS 26 HD3 0.09 0.04 -0.10 -0.04 1.68 1.67 1droA7 LYS 26 HE2 0.08 0.01 0.01 -0.04 2.99 3.05 1droA7 LYS 26 HE3 0.05 0.07 0.07 -0.04 2.99 3.13 1droA7 ALA 27 H 0.08 0.27 0.09 -0.55 8.40 8.29 1droA7 ALA 27 HA 0.06 0.15 0.40 -0.75 4.34 4.20 1droA7 ALA 27 HB3 0.04 0.00 -0.12 -0.04 1.41 1.29 1droA7 SER 28 H 0.04 0.07 0.09 -0.55 8.46 8.12 1droA7 SER 28 HA 0.01 -0.07 0.41 -0.75 4.49 4.09 1droA7 SER 28 HB2 -0.00 0.14 0.34 -0.04 3.95 4.39 1droA7 SER 28 HB3 -0.05 -0.02 0.06 -0.04 3.93 3.88 1droA7 ASN 29 H 0.04 -0.01 0.09 -0.55 8.53 8.10 1droA7 ASN 29 HA 0.07 -0.01 0.29 -0.75 4.76 4.36 1droA7 ASN 29 HB2 0.14 0.26 -0.10 -0.04 2.88 3.14 1droA7 ASN 29 HB3 0.14 -0.04 0.02 -0.04 2.79 2.87 1droA7 ASN 29 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1droA7 ASN 29 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.63 1droA7 ARG 30 H 0.12 0.16 0.00 -0.55 8.46 8.20 1droA7 ARG 30 HA 0.13 0.17 0.89 -0.75 4.34 4.77 1droA7 ARG 30 HB2 0.08 0.03 0.17 -0.04 1.90 2.14 1droA7 ARG 30 HB3 0.08 0.01 0.05 -0.04 1.80 1.90 1droA7 ARG 30 HG2 0.07 0.06 -0.38 -0.04 1.67 1.38 1droA7 ARG 30 HG3 0.07 -0.06 -0.10 -0.04 1.67 1.54 1droA7 ARG 30 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 1droA7 ARG 30 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 1droA7 SER 31 H 0.25 0.21 -0.09 -0.55 8.46 8.29 1droA7 SER 31 HA 0.57 0.02 0.28 -0.75 4.49 4.61 1droA7 SER 31 HB2 0.21 0.23 0.01 -0.04 3.95 4.36 1droA7 SER 31 HB3 0.30 -0.11 0.16 -0.04 3.93 4.25 1droA7 TRP 32 H 0.70 -0.00 0.15 -0.55 7.97 8.28 1droA7 TRP 32 HA -0.06 0.09 0.62 -0.75 4.62 4.51 1droA7 TRP 32 HB2 0.05 -0.06 0.02 -0.04 3.23 3.20 1droA7 TRP 32 HB3 0.00 0.20 0.02 -0.04 3.23 3.41 1droA7 TRP 32 HD1 0.43 -0.13 -0.02 -0.04 7.22 7.45 1droA7 TRP 32 HE1 -0.15 0.01 -0.03 -0.04 10.20 9.99 1droA7 TRP 32 HE3 0.02 0.23 -0.16 -0.04 7.59 7.64 1droA7 TRP 32 HZ2 -0.01 -0.01 -0.06 -0.04 7.44 7.32 1droA7 TRP 32 HZ3 0.01 -0.05 -0.18 -0.04 7.13 6.87 1droA7 TRP 32 HH2 0.04 -0.05 -0.09 -0.04 7.19 7.05 1droA7 ASP 33 H 0.01 0.55 0.18 -0.55 8.40 8.59 1droA7 ASP 33 HA 0.01 0.14 0.93 -0.75 4.63 4.96 1droA7 ASP 33 HB2 -0.14 -0.02 -0.16 -0.04 2.71 2.35 1droA7 ASP 33 HB3 -0.05 0.02 -0.05 -0.04 2.70 2.59 1droA7 LYS 34 H -0.03 0.16 0.18 -0.55 8.42 8.18 1droA7 LYS 34 HA -0.01 0.26 1.09 -0.75 4.32 4.91 1droA7 LYS 34 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 1droA7 LYS 34 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 1droA7 LYS 34 HG2 0.11 0.08 0.05 -0.04 1.46 1.66 1droA7 LYS 34 HG3 0.01 -0.04 -0.08 -0.04 1.46 1.31 1droA7 LYS 34 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1droA7 LYS 34 HD3 -0.13 -0.02 -0.05 -0.04 1.68 1.44 1droA7 LYS 34 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1droA7 LYS 34 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1droA7 VAL 35 H -0.04 0.45 0.41 -0.55 8.24 8.52 1droA7 VAL 35 HA -0.29 0.13 0.76 -0.75 4.13 3.97 1droA7 VAL 35 HB -0.29 0.11 -0.04 -0.04 2.12 1.86 1droA7 VAL 35 HG13 -0.42 -0.00 0.02 -0.04 0.97 0.53 1droA7 VAL 35 HG23 -0.25 -0.01 -0.38 -0.04 0.95 0.26 1droA7 TYR 36 H -0.43 0.17 0.30 -0.55 8.29 7.77 1droA7 TYR 36 HA -0.54 0.28 1.20 -0.75 4.56 4.74 1droA7 TYR 36 HB2 -0.67 0.05 0.10 -0.04 3.06 2.50 1droA7 TYR 36 HB3 -0.95 0.06 0.02 -0.04 2.98 2.07 1droA7 TYR 36 HD2 -0.36 0.02 0.05 -0.04 7.15 6.82 1droA7 TYR 36 HE2 0.15 -0.01 -0.09 -0.04 6.85 6.86 1droA7 MET 37 H -0.10 0.46 0.37 -0.55 8.47 8.65 1droA7 MET 37 HA -0.31 0.21 1.01 -0.75 4.52 4.67 1droA7 MET 37 HB2 0.13 -0.04 -0.05 -0.04 2.15 2.16 1droA7 MET 37 HB3 0.08 0.05 0.02 -0.04 2.03 2.14 1droA7 MET 37 HG2 -0.20 0.02 -0.20 -0.04 2.63 2.21 1droA7 MET 37 HG3 -0.20 -0.07 -0.65 -0.04 2.56 1.60 1droA7 MET 37 HE3 -0.09 -0.01 -0.25 -0.04 2.10 1.71 1droA7 ALA 38 H 0.25 0.46 0.20 -0.55 8.40 8.76 1droA7 ALA 38 HA 0.31 0.19 0.67 -0.75 4.34 4.76 1droA7 ALA 38 HB3 0.38 0.02 0.02 -0.04 1.41 1.79 1droA7 ALA 39 H 0.36 0.43 0.22 -0.55 8.40 8.86 1droA7 ALA 39 HA 0.15 0.16 0.72 -0.75 4.34 4.61 1droA7 ALA 39 HB3 0.04 -0.05 0.07 -0.04 1.41 1.43 1droA7 LYS 40 H 0.17 0.39 0.28 -0.55 8.42 8.70 1droA7 LYS 40 HA 0.27 0.08 0.25 -0.75 4.32 4.17 1droA7 LYS 40 HB2 0.24 0.01 0.06 -0.04 1.87 2.13 1droA7 LYS 40 HB3 0.31 0.03 0.25 -0.04 1.79 2.34 1droA7 LYS 40 HG2 0.14 -0.05 -0.03 -0.04 1.46 1.48 1droA7 LYS 40 HG3 0.12 0.18 -0.10 -0.04 1.46 1.61 1droA7 LYS 40 HD2 0.11 0.12 -0.09 -0.04 1.69 1.79 1droA7 LYS 40 HD3 0.17 -0.04 -0.34 -0.04 1.68 1.43 1droA7 LYS 40 HE2 0.13 0.28 0.04 -0.04 2.99 3.40 1droA7 LYS 40 HE3 0.12 -0.09 -0.02 -0.04 2.99 2.96 1droA7 ALA 41 H 0.18 0.05 0.16 -0.55 8.40 8.24 1droA7 ALA 41 HA 0.18 0.12 0.62 -0.75 4.34 4.51 1droA7 ALA 41 HB3 0.09 0.08 0.02 -0.04 1.41 1.57 1droA7 GLY 42 H 0.09 0.13 -0.11 -0.55 8.43 8.00 1droA7 GLY 42 HA2 0.06 0.02 -0.40 -0.51 4.01 3.18 1droA7 GLY 42 HA3 0.07 0.10 0.08 -0.51 4.01 3.75 1droA7 ARG 43 H 0.12 -0.06 -0.58 -0.55 8.46 7.39 1droA7 ARG 43 HA 0.14 -0.03 -0.10 -0.75 4.34 3.60 1droA7 ARG 43 HB2 0.07 -0.10 -0.13 -0.04 1.90 1.70 1droA7 ARG 43 HB3 0.06 0.06 0.16 -0.04 1.80 2.04 1droA7 ARG 43 HG2 0.06 0.14 0.58 -0.04 1.67 2.41 1droA7 ARG 43 HG3 0.06 0.19 0.07 -0.04 1.67 1.95 1droA7 ARG 43 HD2 0.03 0.00 0.06 -0.04 3.22 3.28 1droA7 ARG 43 HD3 0.03 -0.02 0.08 -0.04 3.22 3.27 1droA7 ILE 44 H 0.08 0.45 0.36 -0.55 8.25 8.59 1droA7 ILE 44 HA -0.01 0.02 0.74 -0.75 4.18 4.19 1droA7 ILE 44 HB 0.15 -0.08 -0.10 -0.04 1.89 1.82 1droA7 ILE 44 HG12 -1.24 0.03 -0.13 -0.04 1.49 0.10 1droA7 ILE 44 HG13 -0.34 0.01 -0.03 -0.04 1.21 0.80 1droA7 ILE 44 HG23 -0.95 0.01 -0.28 -0.04 0.93 -0.33 1droA7 ILE 44 HD13 0.06 0.02 0.01 -0.04 0.88 0.93 1droA7 SER 45 H -0.02 0.12 -0.02 -0.55 8.46 7.99 1droA7 SER 45 HA -0.09 0.22 0.63 -0.75 4.49 4.50 1droA7 SER 45 HB2 0.06 0.06 0.15 -0.04 3.95 4.18 1droA7 SER 45 HB3 0.15 0.11 0.13 -0.04 3.93 4.28 1droA7 PHE 46 H 0.06 0.54 0.22 -0.55 8.34 8.61 1droA7 PHE 46 HA 0.06 -0.00 0.87 -0.75 4.62 4.80 1droA7 PHE 46 HB2 0.10 0.11 -0.02 -0.04 3.15 3.30 1droA7 PHE 46 HB3 0.13 0.07 0.08 -0.04 3.06 3.30 1droA7 PHE 46 HD2 -0.01 -0.02 -0.30 -0.04 7.28 6.91 1droA7 PHE 46 HE2 -0.10 -0.07 -0.15 -0.04 7.38 7.02 1droA7 PHE 46 HZ -0.37 -0.07 -0.13 -0.04 7.32 6.70 1droA7 TYR 47 H -0.02 0.46 0.23 -0.55 8.29 8.41 1droA7 TYR 47 HA 0.15 -0.11 0.52 -0.75 4.56 4.37 1droA7 TYR 47 HB2 -0.41 0.09 0.01 -0.04 3.06 2.70 1droA7 TYR 47 HB3 -0.56 0.12 0.09 -0.04 2.98 2.58 1droA7 TYR 47 HD2 -0.24 -0.05 -0.49 -0.04 7.15 6.32 1droA7 TYR 47 HE2 -0.31 0.02 -0.23 -0.04 6.85 6.28 1droA7 LYS 48 H 0.27 0.16 0.16 -0.55 8.42 8.45 1droA7 LYS 48 HA -0.31 -0.10 0.67 -0.75 4.32 3.83 1droA7 LYS 48 HB2 -1.33 0.05 0.19 -0.04 1.87 0.74 1droA7 LYS 48 HB3 -0.29 -0.13 0.17 -0.04 1.79 1.50 1droA7 LYS 48 HG2 -0.24 -0.01 0.01 -0.04 1.46 1.18 1droA7 LYS 48 HG3 -0.49 0.21 0.22 -0.04 1.46 1.36 1droA7 LYS 48 HD2 -0.65 0.04 0.05 -0.04 1.69 1.09 1droA7 LYS 48 HD3 -0.36 -0.10 0.03 -0.04 1.68 1.21 1droA7 LYS 48 HE2 -0.08 -0.04 -0.02 -0.04 2.99 2.80 1droA7 LYS 48 HE3 -0.13 0.08 0.04 -0.04 2.99 2.93 1droA7 ASP 49 H 0.04 0.01 -0.15 -0.55 8.40 7.75 1droA7 ASP 49 HA -0.02 0.26 0.36 -0.75 4.63 4.48 1droA7 ASP 49 HB2 0.04 -0.19 0.05 -0.04 2.71 2.56 1droA7 ASP 49 HB3 0.05 0.03 0.20 -0.04 2.70 2.94 1droA7 GLN 50 H -0.00 0.23 0.11 -0.55 8.47 8.26 1droA7 GLN 50 HA -0.07 0.16 0.49 -0.75 4.36 4.19 1droA7 GLN 50 HB2 0.01 0.09 0.01 -0.04 2.15 2.23 1droA7 GLN 50 HB3 -0.04 0.04 0.08 -0.04 2.02 2.07 1droA7 GLN 50 HG2 0.03 -0.14 0.00 -0.04 2.40 2.26 1droA7 GLN 50 HG3 0.03 0.06 -0.18 -0.04 2.39 2.26 1droA7 GLN 50 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 1droA7 GLN 50 HE22 0.02 0.04 0.00 -0.04 7.69 7.71 1droA7 LYS 51 H 0.05 -0.01 -0.50 -0.55 8.42 7.40 1droA7 LYS 51 HA 0.06 0.10 0.18 -0.75 4.32 3.91 1droA7 LYS 51 HB2 0.09 0.12 -0.06 -0.04 1.87 1.98 1droA7 LYS 51 HB3 0.07 0.07 0.04 -0.04 1.79 1.92 1droA7 LYS 51 HG2 0.08 0.05 -0.01 -0.04 1.46 1.53 1droA7 LYS 51 HG3 0.12 0.05 -0.17 -0.04 1.46 1.42 1droA7 LYS 51 HD2 0.31 -0.12 0.15 -0.04 1.69 1.98 1droA7 LYS 51 HD3 0.20 0.06 -0.08 -0.04 1.68 1.82 1droA7 LYS 51 HE2 0.21 0.02 0.05 -0.04 2.99 3.23 1droA7 LYS 51 HE3 0.12 0.09 -0.02 -0.04 2.99 3.15 1droA7 GLY 52 H 0.16 0.00 -0.12 -0.55 8.43 7.92 1droA7 GLY 52 HA2 0.08 0.05 0.48 -0.51 4.01 4.12 1droA7 GLY 52 HA3 0.14 0.13 0.37 -0.51 4.01 4.15 1droA7 TYR 53 H 0.34 -0.07 -0.15 -0.55 8.29 7.85 1droA7 TYR 53 HA -0.03 0.03 0.24 -0.75 4.56 4.05 1droA7 TYR 53 HB2 -0.03 -0.05 0.08 -0.04 3.06 3.03 1droA7 TYR 53 HB3 -0.07 -0.00 -0.09 -0.04 2.98 2.78 1droA7 TYR 53 HD2 -0.09 -0.10 0.01 -0.04 7.15 6.93 1droA7 TYR 53 HE2 -0.15 0.11 -0.01 -0.04 6.85 6.75 1droA7 LYS 54 H 0.12 0.22 -0.95 -0.55 8.42 7.26 1droA7 LYS 54 HA 0.04 0.01 0.37 -0.75 4.32 3.99 1droA7 LYS 54 HB2 0.06 -0.04 -0.24 -0.04 1.87 1.60 1droA7 LYS 54 HB3 0.05 0.08 0.03 -0.04 1.79 1.91 1droA7 LYS 54 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1droA7 LYS 54 HG3 0.03 -0.10 -0.09 -0.04 1.46 1.26 1droA7 LYS 54 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.53 1droA7 LYS 54 HD3 0.03 0.04 -0.12 -0.04 1.68 1.58 1droA7 LYS 54 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1droA7 LYS 54 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1droA7 SER 55 H 0.05 0.30 0.02 -0.55 8.46 8.28 1droA7 SER 55 HA 0.01 0.12 0.76 -0.75 4.49 4.62 1droA7 SER 55 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1droA7 SER 55 HB3 0.03 -0.03 0.15 -0.04 3.93 4.03 1droA7 ASN 56 H 0.02 0.24 0.16 -0.55 8.53 8.41 1droA7 ASN 56 HA -0.02 0.18 0.91 -0.75 4.76 5.08 1droA7 ASN 56 HB2 0.01 0.12 0.24 -0.04 2.88 3.21 1droA7 ASN 56 HB3 -0.01 -0.15 0.09 -0.04 2.79 2.68 1droA7 ASN 56 HD21 -0.01 -0.04 0.01 -0.04 7.03 6.94 1droA7 ASN 56 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1droA7 PRO 57 HA -0.26 0.01 0.18 -0.51 4.44 3.86 1droA7 PRO 57 HB2 -0.16 -0.04 -0.07 -0.04 2.28 1.97 1droA7 PRO 57 HB3 -0.29 0.03 0.06 -0.04 2.02 1.77 1droA7 PRO 57 HG2 -0.09 -0.01 0.01 -0.04 2.03 1.90 1droA7 PRO 57 HG3 -0.10 0.27 -0.02 -0.04 2.03 2.14 1droA7 PRO 57 HD2 -0.06 -0.01 0.11 -0.04 3.68 3.68 1droA7 PRO 57 HD3 -0.04 0.36 -0.27 -0.04 3.65 3.66 1droA7 GLU 58 H -0.08 0.07 -0.40 -0.55 8.60 7.64 1droA7 GLU 58 HA -0.09 0.16 0.70 -0.75 4.29 4.29 1droA7 GLU 58 HB2 -0.05 0.01 0.00 -0.04 2.09 2.01 1droA7 GLU 58 HB3 -0.07 0.01 0.02 -0.04 1.99 1.91 1droA7 GLU 58 HG2 -0.04 -0.07 -0.08 -0.04 2.34 2.12 1droA7 GLU 58 HG3 -0.04 0.01 -0.08 -0.04 2.34 2.19 1droA7 LEU 59 H -0.03 0.04 -0.28 -0.55 8.37 7.55 1droA7 LEU 59 HA -0.00 0.13 0.87 -0.75 4.35 4.60 1droA7 LEU 59 HB2 0.00 -0.02 0.22 -0.04 1.64 1.81 1droA7 LEU 59 HB3 -0.01 0.00 0.07 -0.04 1.64 1.67 1droA7 LEU 59 HG -0.02 -0.06 -0.05 -0.04 1.64 1.46 1droA7 LEU 59 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 1droA7 LEU 59 HD23 -0.03 0.03 -0.29 -0.04 0.89 0.57 1droA7 THR 60 H 0.08 0.28 -0.23 -0.55 8.28 7.86 1droA7 THR 60 HA 0.22 -0.20 0.46 -0.75 4.39 4.12 1droA7 THR 60 HB 0.48 -0.18 0.26 -0.04 4.32 4.84 1droA7 THR 60 HG23 0.32 0.18 0.13 -0.04 1.22 1.80 1droA7 PHE 61 H 0.31 0.01 0.14 -0.55 8.34 8.25 1droA7 PHE 61 HA 0.05 0.08 0.51 -0.75 4.62 4.52 1droA7 PHE 61 HB2 0.03 0.04 0.16 -0.04 3.15 3.34 1droA7 PHE 61 HB3 0.05 -0.24 0.22 -0.04 3.06 3.05 1droA7 PHE 61 HD2 0.01 0.05 -0.01 -0.04 7.28 7.29 1droA7 PHE 61 HE2 -0.07 0.11 -0.02 -0.04 7.38 7.37 1droA7 PHE 61 HZ -0.05 0.09 -0.04 -0.04 7.32 7.28 1droA7 ARG 62 H -0.04 0.11 0.13 -0.55 8.46 8.11 1droA7 ARG 62 HA -0.19 0.15 0.18 -0.75 4.34 3.72 1droA7 ARG 62 HB2 -0.18 -0.04 0.07 -0.04 1.90 1.70 1droA7 ARG 62 HB3 -0.17 0.03 0.07 -0.04 1.80 1.69 1droA7 ARG 62 HG2 -0.05 0.06 0.07 -0.04 1.67 1.71 1droA7 ARG 62 HG3 -0.00 -0.02 0.10 -0.04 1.67 1.70 1droA7 ARG 62 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 1droA7 ARG 62 HD3 0.01 0.02 0.03 -0.04 3.22 3.24 1droA7 GLY 63 H -3.16 -0.10 -0.81 -0.55 8.43 3.82 1droA7 GLY 63 HA2 -0.32 0.16 0.82 -0.51 4.01 4.16 1droA7 GLY 63 HA3 -0.62 -0.03 0.29 -0.51 4.01 3.14 1droA7 GLU 64 H -0.16 0.26 -0.63 -0.55 8.60 7.53 1droA7 GLU 64 HA 0.18 0.03 0.38 -0.75 4.29 4.14 1droA7 GLU 64 HB2 0.05 -0.09 0.04 -0.04 2.09 2.04 1droA7 GLU 64 HB3 -0.01 0.15 -0.31 -0.04 1.99 1.79 1droA7 GLU 64 HG2 -0.04 -0.05 -0.05 -0.04 2.34 2.16 1droA7 GLU 64 HG3 -0.07 0.07 0.00 -0.04 2.34 2.30 1droA7 PRO 65 HA -0.10 0.03 0.30 -0.51 4.44 4.15 1droA7 PRO 65 HB2 0.12 -0.01 -0.13 -0.04 2.28 2.21 1droA7 PRO 65 HB3 -0.13 0.03 0.09 -0.04 2.02 1.96 1droA7 PRO 65 HG2 0.12 0.02 -0.01 -0.04 2.03 2.11 1droA7 PRO 65 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1droA7 PRO 65 HD2 0.15 -0.01 -0.40 -0.04 3.68 3.38 1droA7 PRO 65 HD3 -0.01 0.11 0.11 -0.04 3.65 3.82 1droA7 SER 66 H -0.29 0.18 0.21 -0.55 8.46 8.02 1droA7 SER 66 HA -0.31 0.04 0.50 -0.75 4.49 3.97 1droA7 SER 66 HB2 -0.09 0.05 0.31 -0.04 3.95 4.19 1droA7 SER 66 HB3 -0.11 0.08 0.17 -0.04 3.93 4.02 1droA7 TYR 67 H 0.02 0.30 0.41 -0.55 8.29 8.47 1droA7 TYR 67 HA 0.01 0.19 0.79 -0.75 4.56 4.79 1droA7 TYR 67 HB2 0.14 -0.04 -0.15 -0.04 3.06 2.97 1droA7 TYR 67 HB3 0.14 -0.03 0.03 -0.04 2.98 3.09 1droA7 TYR 67 HD2 -0.06 -0.06 -0.20 -0.04 7.15 6.78 1droA7 TYR 67 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 1droA7 ASP 68 H 0.19 0.16 0.07 -0.55 8.40 8.27 1droA7 ASP 68 HA 0.10 0.31 0.80 -0.75 4.63 5.08 1droA7 ASP 68 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 1droA7 ASP 68 HB3 0.04 -0.05 0.23 -0.04 2.70 2.88 1droA7 LEU 69 H 0.14 0.24 -0.52 -0.55 8.37 7.68 1droA7 LEU 69 HA 0.05 0.14 0.88 -0.75 4.35 4.68 1droA7 LEU 69 HB2 0.10 0.37 0.14 -0.04 1.64 2.22 1droA7 LEU 69 HB3 -0.02 -0.11 0.12 -0.04 1.64 1.58 1droA7 LEU 69 HG -0.01 -0.06 0.01 -0.04 1.64 1.54 1droA7 LEU 69 HD13 0.24 0.04 -0.33 -0.04 0.93 0.83 1droA7 LEU 69 HD23 -0.22 0.02 -0.02 -0.04 0.89 0.63 1droA7 GLN 70 H 0.04 0.32 0.01 -0.55 8.47 8.30 1droA7 GLN 70 HA 0.04 0.16 0.66 -0.75 4.36 4.46 1droA7 GLN 70 HB2 0.02 0.03 0.10 -0.04 2.15 2.27 1droA7 GLN 70 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 1droA7 GLN 70 HG2 0.05 -0.07 0.02 -0.04 2.40 2.36 1droA7 GLN 70 HG3 0.03 0.02 0.05 -0.04 2.39 2.45 1droA7 GLN 70 HE21 0.02 0.04 0.02 -0.04 6.97 7.02 1droA7 GLN 70 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 1droA7 ASN 71 H 0.02 -0.21 -0.50 -0.55 8.53 7.29 1droA7 ASN 71 HA 0.01 0.19 0.84 -0.75 4.76 5.04 1droA7 ASN 71 HB2 0.01 -0.10 0.12 -0.04 2.88 2.86 1droA7 ASN 71 HB3 -0.01 -0.07 -0.04 -0.04 2.79 2.63 1droA7 ASN 71 HD21 0.02 -0.08 -0.07 -0.04 7.03 6.86 1droA7 ASN 71 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 1droA7 ALA 72 H -0.02 -0.11 -0.06 -0.55 8.40 7.67 1droA7 ALA 72 HA -0.05 -0.15 0.32 -0.75 4.34 3.71 1droA7 ALA 72 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 1droA7 ALA 73 H -0.04 0.37 0.16 -0.55 8.40 8.34 1droA7 ALA 73 HA -0.00 0.25 0.80 -0.75 4.34 4.63 1droA7 ALA 73 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 1droA7 ILE 74 H 0.01 0.22 0.19 -0.55 8.25 8.11 1droA7 ILE 74 HA 0.02 0.15 1.15 -0.75 4.18 4.75 1droA7 ILE 74 HB 0.02 0.01 -0.02 -0.04 1.89 1.87 1droA7 ILE 74 HG12 0.05 -0.02 -0.04 -0.04 1.49 1.44 1droA7 ILE 74 HG13 0.04 0.07 -0.25 -0.04 1.21 1.03 1droA7 ILE 74 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1droA7 ILE 74 HD13 0.05 -0.03 -0.43 -0.04 0.88 0.44 1droA7 GLU 75 H 0.03 0.72 0.43 -0.55 8.60 9.23 1droA7 GLU 75 HA 0.02 0.07 0.34 -0.75 4.29 3.97 1droA7 GLU 75 HB2 0.02 -0.02 0.23 -0.04 2.09 2.28 1droA7 GLU 75 HB3 0.02 0.10 -0.26 -0.04 1.99 1.80 1droA7 GLU 75 HG2 0.04 0.16 -0.25 -0.04 2.34 2.25 1droA7 GLU 75 HG3 0.03 0.00 -0.06 -0.04 2.34 2.27 1droA7 ILE 76 H 0.03 0.18 0.18 -0.55 8.25 8.10 1droA7 ILE 76 HA 0.05 0.11 0.99 -0.75 4.18 4.57 1droA7 ILE 76 HB 0.02 0.01 0.08 -0.04 1.89 1.97 1droA7 ILE 76 HG12 -0.00 0.02 0.01 -0.04 1.49 1.47 1droA7 ILE 76 HG13 0.02 0.03 0.03 -0.04 1.21 1.25 1droA7 ILE 76 HG23 -0.03 0.14 0.14 -0.04 0.93 1.13 1droA7 ILE 76 HD13 0.02 -0.06 -0.25 -0.04 0.88 0.55 1droA7 ALA 77 H 0.07 0.27 0.09 -0.55 8.40 8.28 1droA7 ALA 77 HA 0.14 0.03 0.40 -0.75 4.34 4.15 1droA7 ALA 77 HB3 0.21 0.01 -0.07 -0.04 1.41 1.52 1droA7 SER 78 H 0.13 0.03 0.10 -0.55 8.46 8.17 1droA7 SER 78 HA 0.23 0.23 0.80 -0.75 4.49 5.00 1droA7 SER 78 HB2 0.05 0.10 -0.08 -0.04 3.95 3.98 1droA7 SER 78 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 1droA7 ASP 79 H -0.03 0.04 0.06 -0.55 8.40 7.93 1droA7 ASP 79 HA -0.31 0.22 0.87 -0.75 4.63 4.66 1droA7 ASP 79 HB2 -0.08 -0.01 0.07 -0.04 2.71 2.65 1droA7 ASP 79 HB3 -0.08 0.04 0.20 -0.04 2.70 2.82 1droA7 TYR 80 H -0.80 0.28 -0.59 -0.55 8.29 6.64 1droA7 TYR 80 HA -0.03 0.17 0.27 -0.75 4.56 4.21 1droA7 TYR 80 HB2 -0.05 -0.33 -0.29 -0.04 3.06 2.35 1droA7 TYR 80 HB3 -0.01 0.18 -0.63 -0.04 2.98 2.48 1droA7 TYR 80 HD2 -0.03 -0.21 -0.33 -0.04 7.15 6.54 1droA7 TYR 80 HE2 -0.04 0.13 -0.03 -0.04 6.85 6.87 1droA7 THR 81 H 0.06 0.10 -0.02 -0.55 8.28 7.88 1droA7 THR 81 HA 0.06 0.01 0.36 -0.75 4.39 4.07 1droA7 THR 81 HB -0.07 0.24 -0.22 -0.04 4.32 4.23 1droA7 THR 81 HG23 -0.04 0.01 0.06 -0.04 1.22 1.21 1droA7 LYS 82 H 0.13 0.10 0.04 -0.55 8.42 8.14 1droA7 LYS 82 HA 0.09 0.06 0.34 -0.75 4.32 4.06 1droA7 LYS 82 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.89 1droA7 LYS 82 HB3 -0.03 0.06 -0.14 -0.04 1.79 1.64 1droA7 LYS 82 HG2 -0.13 0.16 0.14 -0.04 1.46 1.58 1droA7 LYS 82 HG3 -0.15 -0.08 -0.33 -0.04 1.46 0.86 1droA7 LYS 82 HD2 -0.22 -0.01 -0.10 -0.04 1.69 1.32 1droA7 LYS 82 HD3 -0.10 -0.05 -0.08 -0.04 1.68 1.41 1droA7 LYS 82 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1droA7 LYS 82 HE3 -0.10 0.04 0.01 -0.04 2.99 2.90 1droA7 LYS 83 H 0.01 0.39 -1.16 -0.55 8.42 7.10 1droA7 LYS 83 HA -0.05 0.20 0.54 -0.75 4.32 4.26 1droA7 LYS 83 HB2 0.11 -0.15 -0.09 -0.04 1.87 1.70 1droA7 LYS 83 HB3 0.05 -0.01 0.05 -0.04 1.79 1.83 1droA7 LYS 83 HG2 -0.55 -0.00 -0.10 -0.04 1.46 0.77 1droA7 LYS 83 HG3 -0.20 0.33 -0.12 -0.04 1.46 1.43 1droA7 LYS 83 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.57 1droA7 LYS 83 HD3 -1.12 -0.05 -0.03 -0.04 1.68 0.45 1droA7 LYS 83 HE2 -0.33 0.06 0.05 -0.04 2.99 2.72 1droA7 LYS 83 HE3 -0.14 0.13 0.10 -0.04 2.99 3.04 1droA7 LYS 84 H 0.03 -0.04 -0.58 -0.55 8.42 7.27 1droA7 LYS 84 HA -0.87 0.14 0.53 -0.75 4.32 3.37 1droA7 LYS 84 HB2 -1.33 0.08 0.10 -0.04 1.87 0.67 1droA7 LYS 84 HB3 -0.17 -0.19 0.05 -0.04 1.79 1.44 1droA7 LYS 84 HG2 -1.33 0.08 -0.45 -0.04 1.46 -0.27 1droA7 LYS 84 HG3 -0.57 0.05 0.02 -0.04 1.46 0.92 1droA7 LYS 84 HD2 0.01 -0.09 -0.03 -0.04 1.69 1.54 1droA7 LYS 84 HD3 -0.10 0.06 -0.05 -0.04 1.68 1.55 1droA7 LYS 84 HE2 -0.03 0.06 0.01 -0.04 2.99 2.98 1droA7 LYS 84 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1droA7 HIS 85 H -0.01 0.08 -1.00 -0.55 8.41 6.94 1droA7 HIS 85 HA -0.06 0.20 0.73 -0.75 4.63 4.74 1droA7 HIS 85 HB2 -0.03 0.07 0.06 -0.04 3.26 3.32 1droA7 HIS 85 HB3 -0.02 -0.04 0.16 -0.04 3.20 3.25 1droA7 HIS 85 HD2 -0.06 0.26 -0.10 -0.04 6.97 7.02 1droA7 HIS 85 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.63 1droA7 VAL 86 H -0.04 0.21 -0.16 -0.55 8.24 7.69 1droA7 VAL 86 HA 0.11 0.30 1.14 -0.75 4.13 4.92 1droA7 VAL 86 HB 0.16 -0.07 0.01 -0.04 2.12 2.18 1droA7 VAL 86 HG13 0.26 -0.02 -0.10 -0.04 0.97 1.07 1droA7 VAL 86 HG23 0.59 -0.07 -0.28 -0.04 0.95 1.15 1droA7 LEU 87 H 0.07 0.60 0.43 -0.55 8.37 8.92 1droA7 LEU 87 HA 0.06 0.16 0.95 -0.75 4.35 4.76 1droA7 LEU 87 HB2 0.06 0.02 0.13 -0.04 1.64 1.81 1droA7 LEU 87 HB3 0.06 0.05 0.09 -0.04 1.64 1.80 1droA7 LEU 87 HG 0.00 -0.01 0.12 -0.04 1.64 1.70 1droA7 LEU 87 HD13 0.18 -0.03 -0.06 -0.04 0.93 0.98 1droA7 LEU 87 HD23 0.10 -0.04 -0.04 -0.04 0.89 0.87 1droA7 ARG 88 H 0.05 0.50 0.27 -0.55 8.46 8.73 1droA7 ARG 88 HA 0.03 0.28 0.75 -0.75 4.34 4.64 1droA7 ARG 88 HB2 0.05 0.02 -0.27 -0.04 1.90 1.66 1droA7 ARG 88 HB3 0.04 -0.03 -0.30 -0.04 1.80 1.47 1droA7 ARG 88 HG2 0.06 -0.05 -0.17 -0.04 1.67 1.47 1droA7 ARG 88 HG3 0.09 0.01 -1.08 -0.04 1.67 0.66 1droA7 ARG 88 HD2 0.11 -0.08 -0.45 -0.04 3.22 2.77 1droA7 ARG 88 HD3 0.08 0.05 -0.37 -0.04 3.22 2.94 1droA7 VAL 89 H 0.05 0.47 0.09 -0.55 8.24 8.31 1droA7 VAL 89 HA 0.01 0.13 1.19 -0.75 4.13 4.71 1droA7 VAL 89 HB 0.05 -0.05 0.11 -0.04 2.12 2.19 1droA7 VAL 89 HG13 0.13 0.10 0.25 -0.04 0.97 1.41 1droA7 VAL 89 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.90 1droA7 LYS 90 H -0.02 0.22 -0.11 -0.55 8.42 7.95 1droA7 LYS 90 HA -0.09 -0.05 0.33 -0.75 4.32 3.75 1droA7 LYS 90 HB2 -0.02 0.02 -0.10 -0.04 1.87 1.73 1droA7 LYS 90 HB3 -0.03 0.11 -0.14 -0.04 1.79 1.69 1droA7 LYS 90 HG2 -0.01 0.04 -0.06 -0.04 1.46 1.39 1droA7 LYS 90 HG3 -0.01 -0.08 -0.14 -0.04 1.46 1.19 1droA7 LYS 90 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 1droA7 LYS 90 HD3 0.01 -0.02 -0.16 -0.04 1.68 1.47 1droA7 LYS 90 HE2 -0.00 -0.01 -0.14 -0.04 2.99 2.80 1droA7 LYS 90 HE3 -0.01 0.05 -0.09 -0.04 2.99 2.90 1droA7 LEU 91 H -0.10 0.10 -0.05 -0.55 8.37 7.77 1droA7 LEU 91 HA -0.11 0.22 0.87 -0.75 4.35 4.58 1droA7 LEU 91 HB2 -0.19 0.06 -0.24 -0.04 1.64 1.22 1droA7 LEU 91 HB3 -0.10 -0.33 0.05 -0.04 1.64 1.22 1droA7 LEU 91 HG -0.50 0.21 -0.03 -0.04 1.64 1.28 1droA7 LEU 91 HD13 -0.20 -0.03 0.08 -0.04 0.93 0.74 1droA7 LEU 91 HD23 -0.12 0.00 0.10 -0.04 0.89 0.83 1droA7 ALA 92 H -0.05 0.17 0.13 -0.55 8.40 8.11 1droA7 ALA 92 HA -0.02 0.23 0.73 -0.75 4.34 4.53 1droA7 ALA 92 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1droA7 ASN 93 H -0.03 0.01 0.06 -0.55 8.53 8.03 1droA7 ASN 93 HA 0.00 0.19 0.45 -0.75 4.76 4.65 1droA7 ASN 93 HB2 0.02 0.05 0.03 -0.04 2.88 2.94 1droA7 ASN 93 HB3 0.01 0.08 0.10 -0.04 2.79 2.93 1droA7 ASN 93 HD21 0.01 0.06 0.08 -0.04 7.03 7.14 1droA7 ASN 93 HD22 0.00 0.06 0.07 -0.04 7.74 7.83 1droA7 GLY 94 H -0.03 -0.05 -0.51 -0.55 8.43 7.29 1droA7 GLY 94 HA2 0.01 0.07 0.21 -0.51 4.01 3.79 1droA7 GLY 94 HA3 0.02 0.29 0.83 -0.51 4.01 4.63 1droA7 ALA 95 H -0.04 0.01 -0.14 -0.55 8.40 7.69 1droA7 ALA 95 HA -0.00 -0.05 0.66 -0.75 4.34 4.18 1droA7 ALA 95 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1droA7 LEU 96 H 0.04 0.28 0.35 -0.55 8.37 8.49 1droA7 LEU 96 HA -0.27 0.24 0.66 -0.75 4.35 4.22 1droA7 LEU 96 HB2 0.02 -0.03 -0.20 -0.04 1.64 1.39 1droA7 LEU 96 HB3 -0.01 -0.08 -0.07 -0.04 1.64 1.44 1droA7 LEU 96 HG 0.22 0.04 0.15 -0.04 1.64 2.01 1droA7 LEU 96 HD13 0.32 -0.01 -0.21 -0.04 0.93 0.99 1droA7 LEU 96 HD23 0.06 0.01 -0.06 -0.04 0.89 0.87 1droA7 PHE 97 H -0.08 0.45 -0.02 -0.55 8.34 8.14 1droA7 PHE 97 HA -0.10 0.13 0.76 -0.75 4.62 4.65 1droA7 PHE 97 HB2 -0.06 0.06 0.21 -0.04 3.15 3.32 1droA7 PHE 97 HB3 -0.08 0.01 0.00 -0.04 3.06 2.96 1droA7 PHE 97 HD2 -0.10 0.09 -0.38 -0.04 7.28 6.85 1droA7 PHE 97 HE2 -0.38 -0.04 -0.15 -0.04 7.38 6.77 1droA7 PHE 97 HZ -2.11 -0.04 -0.14 -0.04 7.32 5.00 1droA7 LEU 98 H 0.00 0.16 -0.11 -0.55 8.37 7.87 1droA7 LEU 98 HA -0.03 0.22 0.91 -0.75 4.35 4.69 1droA7 LEU 98 HB2 -0.88 -0.01 -0.08 -0.04 1.64 0.64 1droA7 LEU 98 HB3 -0.02 0.03 0.04 -0.04 1.64 1.64 1droA7 LEU 98 HG 0.05 0.03 -0.05 -0.04 1.64 1.63 1droA7 LEU 98 HD13 0.15 0.01 -0.09 -0.04 0.93 0.96 1droA7 LEU 98 HD23 0.07 -0.04 -0.27 -0.04 0.89 0.61 1droA7 LEU 99 H 0.01 0.42 0.28 -0.55 8.37 8.53 1droA7 LEU 99 HA -0.21 0.05 0.79 -0.75 4.35 4.22 1droA7 LEU 99 HB2 -0.24 -0.11 0.02 -0.04 1.64 1.27 1droA7 LEU 99 HB3 -0.61 -0.02 -0.08 -0.04 1.64 0.88 1droA7 LEU 99 HG -0.06 0.09 -0.40 -0.04 1.64 1.23 1droA7 LEU 99 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1droA7 LEU 99 HD23 -0.14 0.12 -0.49 -0.04 0.89 0.34 1droA7 GLN 100 H 0.07 0.35 0.04 -0.55 8.47 8.38 1droA7 GLN 100 HA 0.12 0.22 1.09 -0.75 4.36 5.05 1droA7 GLN 100 HB2 0.45 -0.03 0.08 -0.04 2.15 2.62 1droA7 GLN 100 HB3 0.18 0.04 0.32 -0.04 2.02 2.51 1droA7 GLN 100 HG2 0.05 0.05 -0.05 -0.04 2.40 2.40 1droA7 GLN 100 HG3 0.08 0.02 -0.04 -0.04 2.39 2.42 1droA7 GLN 100 HE21 -0.06 -0.08 -0.05 -0.04 6.97 6.75 1droA7 GLN 100 HE22 -0.18 -0.01 -0.18 -0.04 7.69 7.27 1droA7 ALA 101 H 0.06 0.29 0.12 -0.55 8.40 8.33 1droA7 ALA 101 HA 0.08 0.09 0.31 -0.75 4.34 4.06 1droA7 ALA 101 HB3 0.27 -0.03 -0.03 -0.04 1.41 1.58 1droA7 HIS 102 H 0.26 0.07 0.16 -0.55 8.41 8.37 1droA7 HIS 102 HA 0.01 0.26 0.56 -0.75 4.63 4.71 1droA7 HIS 102 HB2 0.02 0.14 0.21 -0.04 3.26 3.59 1droA7 HIS 102 HB3 0.06 -0.09 0.22 -0.04 3.20 3.35 1droA7 HIS 102 HD2 0.01 -0.08 -0.04 -0.04 6.97 6.82 1droA7 HIS 102 HE1 -0.04 0.02 0.02 -0.04 7.75 7.70 1droA7 ASP 103 H 0.13 -0.08 0.08 -0.55 8.40 7.99 1droA7 ASP 103 HA -0.21 0.32 0.52 -0.75 4.63 4.50 1droA7 ASP 103 HB2 0.11 0.03 0.17 -0.04 2.71 2.97 1droA7 ASP 103 HB3 0.05 -0.41 0.11 -0.04 2.70 2.41 1droA7 ASP 104 H 0.07 -0.07 -0.13 -0.55 8.40 7.72 1droA7 ASP 104 HA 0.07 0.07 0.31 -0.75 4.63 4.33 1droA7 ASP 104 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 1droA7 ASP 104 HB3 -0.03 0.15 -0.23 -0.04 2.70 2.55 1droA7 THR 105 H 0.04 0.20 -0.66 -0.55 8.28 7.30 1droA7 THR 105 HA 0.05 0.26 0.83 -0.75 4.39 4.78 1droA7 THR 105 HB 0.03 -0.03 0.06 -0.04 4.32 4.33 1droA7 THR 105 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1droA7 GLU 106 H 0.09 -0.01 0.01 -0.55 8.60 8.15 1droA7 GLU 106 HA 0.10 0.19 0.62 -0.75 4.29 4.45 1droA7 GLU 106 HB2 0.04 0.17 0.06 -0.04 2.09 2.32 1droA7 GLU 106 HB3 0.10 -0.02 0.12 -0.04 1.99 2.16 1droA7 GLU 106 HG2 0.29 -0.25 -0.03 -0.04 2.34 2.31 1droA7 GLU 106 HG3 0.51 0.04 -0.51 -0.04 2.34 2.34 1droA7 MET 107 H 0.18 -0.14 -0.37 -0.55 8.47 7.59 1droA7 MET 107 HA 0.35 0.06 0.43 -0.75 4.52 4.61 1droA7 MET 107 HB2 0.14 -0.04 0.07 -0.04 2.15 2.28 1droA7 MET 107 HB3 0.12 0.19 0.02 -0.04 2.03 2.32 1droA7 MET 107 HG2 0.12 -0.04 -0.15 -0.04 2.63 2.51 1droA7 MET 107 HG3 0.11 0.23 -0.07 -0.04 2.56 2.79 1droA7 MET 107 HE3 0.01 0.00 -0.11 -0.04 2.10 1.96 1droA7 SER 108 H 0.12 0.19 -0.57 -0.55 8.46 7.66 1droA7 SER 108 HA 0.09 0.11 0.51 -0.75 4.49 4.45 1droA7 SER 108 HB2 0.05 0.07 0.09 -0.04 3.95 4.12 1droA7 SER 108 HB3 0.05 0.03 0.02 -0.04 3.93 3.98 1droA7 GLN 109 H 0.08 0.38 -0.04 -0.55 8.47 8.34 1droA7 GLN 109 HA -0.03 0.05 0.31 -0.75 4.36 3.93 1droA7 GLN 109 HB2 0.10 -0.03 0.12 -0.04 2.15 2.30 1droA7 GLN 109 HB3 0.12 0.04 0.06 -0.04 2.02 2.20 1droA7 GLN 109 HG2 0.05 0.16 0.18 -0.04 2.40 2.75 1droA7 GLN 109 HG3 0.06 -0.10 -0.02 -0.04 2.39 2.29 1droA7 GLN 109 HE21 0.06 -0.02 0.01 -0.04 6.97 6.98 1droA7 GLN 109 HE22 0.03 0.03 -0.00 -0.04 7.69 7.71 1droA7 TRP 110 H 0.27 0.40 -0.89 -0.55 7.97 7.21 1droA7 TRP 110 HA -0.12 0.05 0.60 -0.75 4.62 4.39 1droA7 TRP 110 HB2 0.08 0.19 0.13 -0.04 3.23 3.59 1droA7 TRP 110 HB3 0.07 -0.00 -0.05 -0.04 3.23 3.20 1droA7 TRP 110 HD1 0.13 -0.11 -0.32 -0.04 7.22 6.87 1droA7 TRP 110 HE1 0.08 -0.09 -0.17 -0.04 10.20 9.97 1droA7 TRP 110 HE3 0.09 -0.02 0.01 -0.04 7.59 7.63 1droA7 TRP 110 HZ2 0.04 -0.08 -0.28 -0.04 7.44 7.07 1droA7 TRP 110 HZ3 0.13 0.32 0.10 -0.04 7.13 7.64 1droA7 TRP 110 HH2 0.09 0.13 -0.38 -0.04 7.19 6.99 1droA7 VAL 111 H 0.25 0.45 0.08 -0.55 8.24 8.47 1droA7 VAL 111 HA 0.12 -0.01 0.39 -0.75 4.13 3.88 1droA7 VAL 111 HB 0.11 0.09 0.22 -0.04 2.12 2.50 1droA7 VAL 111 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1droA7 VAL 111 HG23 0.06 -0.01 0.02 -0.04 0.95 0.97 1droA7 THR 112 H 0.04 0.58 -0.46 -0.55 8.28 7.88 1droA7 THR 112 HA 0.01 0.06 0.37 -0.75 4.39 4.08 1droA7 THR 112 HB -0.04 0.04 -0.09 -0.04 4.32 4.18 1droA7 THR 112 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1droA7 SER 113 H -0.14 0.37 -0.26 -0.55 8.46 7.88 1droA7 SER 113 HA -0.10 0.09 0.60 -0.75 4.49 4.32 1droA7 SER 113 HB2 -0.78 0.26 0.23 -0.04 3.95 3.61 1droA7 SER 113 HB3 -0.15 -0.12 -0.05 -0.04 3.93 3.57 1droA7 LEU 114 H 0.08 0.70 -0.10 -0.55 8.37 8.51 1droA7 LEU 114 HA 0.11 -0.08 0.41 -0.75 4.35 4.04 1droA7 LEU 114 HB2 0.11 0.06 -0.03 -0.04 1.64 1.74 1droA7 LEU 114 HB3 0.13 0.08 0.06 -0.04 1.64 1.87 1droA7 LEU 114 HG 0.32 0.04 0.05 -0.04 1.64 2.00 1droA7 LEU 114 HD13 0.20 -0.08 -0.30 -0.04 0.93 0.70 1droA7 LEU 114 HD23 0.23 -0.06 0.08 -0.04 0.89 1.09 1droA7 LYS 115 H 0.04 0.48 -0.25 -0.55 8.42 8.14 1droA7 LYS 115 HA 0.03 0.01 0.48 -0.75 4.32 4.09 1droA7 LYS 115 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 1droA7 LYS 115 HB3 0.02 0.06 0.16 -0.04 1.79 1.99 1droA7 LYS 115 HG2 0.01 0.07 -0.37 -0.04 1.46 1.12 1droA7 LYS 115 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.37 1droA7 LYS 115 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.58 1droA7 LYS 115 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1droA7 LYS 115 HE2 0.01 0.02 -0.07 -0.04 2.99 2.92 1droA7 LYS 115 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1droA7 ALA 116 H 0.01 0.29 -0.44 -0.55 8.40 7.72 1droA7 ALA 116 HA 0.01 0.05 0.44 -0.75 4.34 4.08 1droA7 ALA 116 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1droA7 GLN 117 H 0.04 0.10 -0.62 -0.55 8.47 7.44 1droA7 GLN 117 HA 0.04 0.17 0.57 -0.75 4.36 4.39 1droA7 GLN 117 HB2 0.08 0.07 0.11 -0.04 2.15 2.36 1droA7 GLN 117 HB3 0.08 -0.36 0.03 -0.04 2.02 1.73 1droA7 GLN 117 HG2 0.08 -0.19 -0.11 -0.04 2.40 2.13 1droA7 GLN 117 HG3 0.05 0.07 -0.12 -0.04 2.39 2.35 1droA7 GLN 117 HE21 0.06 -0.25 -0.63 -0.04 6.97 6.12 1droA7 GLN 117 HE22 0.04 0.25 -0.39 -0.04 7.69 7.55 1droA7 SER 118 H 0.06 0.20 0.09 -0.55 8.46 8.26 1droA7 SER 118 HA 0.04 -0.10 0.28 -0.75 4.49 3.96 1droA7 SER 118 HB2 0.03 -0.03 -0.15 -0.04 3.95 3.76 1droA7 SER 118 HB3 0.02 -0.01 -0.29 -0.04 3.93 3.60 1droA7 ASP 119 H 0.03 0.06 -0.36 -0.55 8.40 7.57 1droA7 ASP 119 HA 0.01 0.25 0.97 -0.75 4.63 5.10 1droA7 ASP 119 HB2 0.01 -0.01 0.02 -0.04 2.71 2.70 1droA7 ASP 119 HB3 0.01 -0.06 0.11 -0.04 2.70 2.72 1droA7 SER 120 H 0.02 0.36 0.22 -0.55 8.46 8.51 1droA7 SER 120 HA 0.02 0.18 0.96 -0.75 4.49 4.89 1droA7 SER 120 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 1droA7 SER 120 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.86 1droA7 THR 121 H 0.01 0.15 0.05 -0.55 8.28 7.94 1droA7 THR 121 HA 0.01 0.21 0.93 -0.75 4.39 4.79 1droA7 THR 121 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 1droA7 THR 121 HG23 0.01 0.02 -0.15 -0.04 1.22 1.06 1droA7 ALA 122 H 0.01 0.09 0.07 -0.55 8.40 8.03 1droA7 ALA 122 HA 0.01 0.29 0.76 -0.75 4.34 4.65 1droA7 ALA 122 HB3 0.01 0.02 0.01 -0.04 1.41 1.40