============================================================================= 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 -3.540 9.216 -16.982 -99.200 -91.000 TYR 13 0.840 1.051 1.179 -25.602 -99.200 -91.000 HIS 18 0.900 1.860 -7.314 -9.524 -99.200 -91.000 TRP 20 1.040 6.927 -6.100 -4.962 -99.200 -91.000 TRP6 20 1.020 7.834 -4.244 -6.088 -99.200 -91.000 TRP 32 1.040 10.345 -1.660 -10.026 -99.200 -91.000 TRP6 32 1.020 9.688 0.592 -10.206 -99.200 -91.000 TYR 36 0.840 0.961 -2.047 -24.764 -99.200 -91.000 PHE 46 1.000 -2.371 -4.777 -12.801 -99.200 -91.000 TYR 47 0.840 -4.383 -3.401 -21.241 -99.200 -91.000 TYR 53 0.840 -8.030 -6.397 -22.335 -99.200 -91.000 PHE 61 1.000 1.115 -10.550 -17.332 -99.200 -91.000 TYR 67 0.840 -5.138 -5.470 -6.938 -99.200 -91.000 TYR 80 0.840 14.650 2.061 -4.850 -99.200 -91.000 HIS 85 0.900 11.701 8.204 -14.241 -99.200 -91.000 PHE 97 1.000 -2.220 -1.252 -7.089 -99.200 -91.000 HIS 102 0.900 6.442 5.906 -23.853 -99.200 -91.000 TRP 110 1.040 0.511 7.154 -15.982 -99.200 -91.000 TRP6 110 1.020 -0.964 5.437 -15.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1droA12 GLY 1 HA2 -0.01 0.02 0.13 -0.51 4.01 3.64 1droA12 GLY 1 HA3 -0.00 -0.14 0.20 -0.51 4.01 3.55 1droA12 SER 2 H 0.00 0.04 0.07 -0.55 8.46 8.02 1droA12 SER 2 HA 0.01 0.24 0.77 -0.75 4.49 4.75 1droA12 SER 2 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 1droA12 SER 2 HB3 0.01 0.01 0.00 -0.04 3.93 3.92 1droA12 GLY 3 H 0.00 -0.03 -0.06 -0.55 8.43 7.80 1droA12 GLY 3 HA2 0.00 -0.00 0.20 -0.51 4.01 3.70 1droA12 GLY 3 HA3 0.01 0.15 0.64 -0.51 4.01 4.29 1droA12 THR 4 H -0.00 0.22 -0.05 -0.55 8.28 7.89 1droA12 THR 4 HA -0.00 0.19 0.89 -0.75 4.39 4.72 1droA12 THR 4 HB -0.00 -0.02 -0.09 -0.04 4.32 4.17 1droA12 THR 4 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 1droA12 GLY 5 H -0.01 0.17 -0.05 -0.55 8.43 8.00 1droA12 GLY 5 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1droA12 GLY 5 HA3 -0.01 0.10 0.54 -0.51 4.01 4.13 1droA12 ALA 6 H -0.01 -0.09 -0.16 -0.55 8.40 7.59 1droA12 ALA 6 HA -0.01 0.21 0.48 -0.75 4.34 4.27 1droA12 ALA 6 HB3 0.00 -0.02 -0.04 -0.04 1.41 1.31 1droA12 GLY 7 H 0.00 0.09 0.08 -0.55 8.43 8.05 1droA12 GLY 7 HA2 0.02 0.01 0.21 -0.51 4.01 3.73 1droA12 GLY 7 HA3 -0.01 0.04 0.25 -0.51 4.01 3.77 1droA12 GLU 8 H -0.06 0.06 -0.17 -0.55 8.60 7.89 1droA12 GLU 8 HA -0.06 0.18 0.54 -0.75 4.29 4.19 1droA12 GLU 8 HB2 0.00 -0.13 -0.22 -0.04 2.09 1.70 1droA12 GLU 8 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.89 1droA12 GLU 8 HG2 -0.00 0.09 -0.34 -0.04 2.34 2.05 1droA12 GLU 8 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.13 1droA12 GLY 9 H -0.02 0.06 -0.05 -0.55 8.43 7.87 1droA12 GLY 9 HA2 -0.09 0.20 0.48 -0.51 4.01 4.09 1droA12 GLY 9 HA3 0.02 -0.10 0.34 -0.51 4.01 3.76 1droA12 HIS 10 H -0.03 0.37 0.16 -0.55 8.41 8.37 1droA12 HIS 10 HA -0.45 0.10 0.34 -0.75 4.63 3.86 1droA12 HIS 10 HB2 -1.54 -0.06 -0.22 -0.04 3.26 1.41 1droA12 HIS 10 HB3 -3.95 -0.06 -0.07 -0.04 3.20 -0.92 1droA12 HIS 10 HD2 -0.46 -0.09 0.13 -0.04 6.97 6.50 1droA12 HIS 10 HE1 -0.24 -0.05 -0.06 -0.04 7.75 7.35 1droA12 GLU 11 H -0.17 0.21 0.13 -0.55 8.60 8.23 1droA12 GLU 11 HA 0.57 0.30 0.68 -0.75 4.29 5.07 1droA12 GLU 11 HB2 0.25 0.09 0.04 -0.04 2.09 2.43 1droA12 GLU 11 HB3 0.20 -0.03 -0.17 -0.04 1.99 1.94 1droA12 GLU 11 HG2 0.20 -0.02 -0.31 -0.04 2.34 2.17 1droA12 GLU 11 HG3 0.28 0.03 -0.12 -0.04 2.34 2.49 1droA12 GLY 12 H 0.39 0.47 0.23 -0.55 8.43 8.97 1droA12 GLY 12 HA2 -0.12 0.12 0.43 -0.51 4.01 3.92 1droA12 GLY 12 HA3 0.06 -0.03 0.36 -0.51 4.01 3.89 1droA12 TYR 13 H -0.65 0.14 0.14 -0.55 8.29 7.36 1droA12 TYR 13 HA -0.35 0.33 1.02 -0.75 4.56 4.80 1droA12 TYR 13 HB2 -0.42 -0.01 0.23 -0.04 3.06 2.82 1droA12 TYR 13 HB3 -0.48 0.06 0.09 -0.04 2.98 2.62 1droA12 TYR 13 HD2 -0.67 -0.02 -0.06 -0.04 7.15 6.36 1droA12 TYR 13 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.73 1droA12 VAL 14 H -0.06 0.50 0.35 -0.55 8.24 8.49 1droA12 VAL 14 HA -0.03 0.20 0.87 -0.75 4.13 4.41 1droA12 VAL 14 HB -0.08 0.26 0.07 -0.04 2.12 2.33 1droA12 VAL 14 HG13 -0.05 -0.06 -0.36 -0.04 0.97 0.46 1droA12 VAL 14 HG23 -0.25 0.00 -0.20 -0.04 0.95 0.46 1droA12 THR 15 H -0.01 0.45 0.15 -0.55 8.28 8.33 1droA12 THR 15 HA -0.01 0.26 0.95 -0.75 4.39 4.84 1droA12 THR 15 HB 0.10 -0.04 0.24 -0.04 4.32 4.58 1droA12 THR 15 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.09 1droA12 ARG 16 H -0.13 0.37 0.06 -0.55 8.46 8.21 1droA12 ARG 16 HA -0.21 0.02 0.82 -0.75 4.34 4.23 1droA12 ARG 16 HB2 -0.26 -0.05 0.05 -0.04 1.90 1.60 1droA12 ARG 16 HB3 -0.35 0.17 0.01 -0.04 1.80 1.59 1droA12 ARG 16 HG2 -0.38 0.29 0.18 -0.04 1.67 1.72 1droA12 ARG 16 HG3 -0.42 -0.17 -0.11 -0.04 1.67 0.93 1droA12 ARG 16 HD2 -0.28 0.02 -0.06 -0.04 3.22 2.86 1droA12 ARG 16 HD3 -0.58 0.00 -0.13 -0.04 3.22 2.47 1droA12 LYS 17 H -0.52 0.32 0.14 -0.55 8.42 7.80 1droA12 LYS 17 HA -0.65 0.24 0.89 -0.75 4.32 4.04 1droA12 LYS 17 HB2 -1.40 -0.05 0.02 -0.04 1.87 0.40 1droA12 LYS 17 HB3 -0.95 -0.01 0.12 -0.04 1.79 0.91 1droA12 LYS 17 HG2 -1.35 -0.07 -0.13 -0.04 1.46 -0.13 1droA12 LYS 17 HG3 -2.82 0.08 0.03 -0.04 1.46 -1.29 1droA12 LYS 17 HD2 -0.96 0.02 0.07 -0.04 1.69 0.78 1droA12 LYS 17 HD3 -0.62 0.08 -0.04 -0.04 1.68 1.06 1droA12 LYS 17 HE2 -0.48 0.22 -0.14 -0.04 2.99 2.56 1droA12 LYS 17 HE3 -1.86 -0.10 -0.08 -0.04 2.99 0.91 1droA12 HIS 18 H -0.81 0.25 0.16 -0.55 8.41 7.46 1droA12 HIS 18 HA -0.19 0.03 0.35 -0.75 4.63 4.06 1droA12 HIS 18 HB2 -0.33 -0.07 0.05 -0.04 3.26 2.88 1droA12 HIS 18 HB3 -0.65 0.16 -0.42 -0.04 3.20 2.24 1droA12 HIS 18 HD2 -0.26 -0.01 -0.15 -0.04 6.97 6.51 1droA12 HIS 18 HE1 -0.17 0.05 -0.10 -0.04 7.75 7.48 1droA12 GLU 19 H 0.08 0.11 -0.09 -0.55 8.60 8.15 1droA12 GLU 19 HA 0.16 -0.24 0.23 -0.75 4.29 3.68 1droA12 GLU 19 HB2 0.11 0.04 -0.02 -0.04 2.09 2.19 1droA12 GLU 19 HB3 0.08 0.01 0.02 -0.04 1.99 2.05 1droA12 GLU 19 HG2 -0.97 0.04 -0.11 -0.04 2.34 1.26 1droA12 GLU 19 HG3 -0.18 0.06 -0.03 -0.04 2.34 2.14 1droA12 TRP 20 H 0.22 -0.13 0.21 -0.55 7.97 7.72 1droA12 TRP 20 HA 0.07 0.21 0.90 -0.75 4.62 5.04 1droA12 TRP 20 HB2 -0.00 -0.07 0.27 -0.04 3.23 3.38 1droA12 TRP 20 HB3 0.01 -0.01 0.27 -0.04 3.23 3.46 1droA12 TRP 20 HD1 0.04 0.04 0.02 -0.04 7.22 7.27 1droA12 TRP 20 HE1 0.03 -0.06 -0.00 -0.04 10.20 10.12 1droA12 TRP 20 HE3 -0.12 -0.01 0.03 -0.04 7.59 7.44 1droA12 TRP 20 HZ2 0.03 -0.11 -0.01 -0.04 7.44 7.31 1droA12 TRP 20 HZ3 -0.47 -0.05 -0.03 -0.04 7.13 6.54 1droA12 TRP 20 HH2 -0.37 -0.05 -0.03 -0.04 7.19 6.70 1droA12 ASP 21 H 0.18 0.44 -0.25 -0.55 8.40 8.23 1droA12 ASP 21 HA 0.13 0.01 0.59 -0.75 4.63 4.61 1droA12 ASP 21 HB2 0.10 0.09 0.01 -0.04 2.71 2.87 1droA12 ASP 21 HB3 0.12 -0.18 -0.25 -0.04 2.70 2.35 1droA12 SER 22 H 0.10 0.10 0.01 -0.55 8.46 8.13 1droA12 SER 22 HA 0.07 -0.04 0.28 -0.75 4.49 4.04 1droA12 SER 22 HB2 0.05 0.02 -0.37 -0.04 3.95 3.61 1droA12 SER 22 HB3 0.05 0.13 0.11 -0.04 3.93 4.18 1droA12 THR 23 H 0.05 0.06 0.14 -0.55 8.28 7.98 1droA12 THR 23 HA 0.04 -0.08 0.39 -0.75 4.39 3.98 1droA12 THR 23 HB 0.06 0.24 -0.03 -0.04 4.32 4.55 1droA12 THR 23 HG23 0.04 -0.00 -0.00 -0.04 1.22 1.21 1droA12 THR 24 H 0.05 -0.09 0.07 -0.55 8.28 7.76 1droA12 THR 24 HA 0.08 0.27 0.74 -0.75 4.39 4.73 1droA12 THR 24 HB 0.08 -0.07 -0.08 -0.04 4.32 4.22 1droA12 THR 24 HG23 0.14 0.07 -0.43 -0.04 1.22 0.97 1droA12 LYS 25 H 0.04 -0.04 0.11 -0.55 8.42 7.98 1droA12 LYS 25 HA 0.03 -0.04 0.42 -0.75 4.32 3.98 1droA12 LYS 25 HB2 0.03 0.23 -0.38 -0.04 1.87 1.71 1droA12 LYS 25 HB3 0.03 0.07 0.00 -0.04 1.79 1.85 1droA12 LYS 25 HG2 0.03 -0.13 -0.06 -0.04 1.46 1.26 1droA12 LYS 25 HG3 0.02 0.08 -0.08 -0.04 1.46 1.44 1droA12 LYS 25 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 1droA12 LYS 25 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1droA12 LYS 25 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1droA12 LYS 25 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 1droA12 LYS 26 H 0.03 0.08 0.11 -0.55 8.42 8.09 1droA12 LYS 26 HA 0.02 0.01 0.28 -0.75 4.32 3.88 1droA12 LYS 26 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 1droA12 LYS 26 HB3 0.02 -0.07 -0.08 -0.04 1.79 1.61 1droA12 LYS 26 HG2 0.02 -0.04 -0.24 -0.04 1.46 1.16 1droA12 LYS 26 HG3 0.03 0.22 -0.11 -0.04 1.46 1.55 1droA12 LYS 26 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1droA12 LYS 26 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 1droA12 LYS 26 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1droA12 LYS 26 HE3 0.02 0.08 -0.04 -0.04 2.99 3.01 1droA12 ALA 27 H 0.04 -0.20 -0.76 -0.55 8.40 6.93 1droA12 ALA 27 HA 0.05 -0.09 0.18 -0.75 4.34 3.73 1droA12 ALA 27 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.36 1droA12 SER 28 H 0.06 -0.00 -0.14 -0.55 8.46 7.83 1droA12 SER 28 HA 0.04 0.16 0.67 -0.75 4.49 4.61 1droA12 SER 28 HB2 0.05 -0.11 0.22 -0.04 3.95 4.07 1droA12 SER 28 HB3 0.05 0.22 0.18 -0.04 3.93 4.33 1droA12 ASN 29 H 0.06 0.20 0.19 -0.55 8.53 8.43 1droA12 ASN 29 HA 0.11 0.12 0.83 -0.75 4.76 5.06 1droA12 ASN 29 HB2 0.06 0.02 -0.05 -0.04 2.88 2.87 1droA12 ASN 29 HB3 0.06 0.03 0.02 -0.04 2.79 2.86 1droA12 ASN 29 HD21 0.04 0.10 -0.23 -0.04 7.03 6.90 1droA12 ASN 29 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 1droA12 ARG 30 H 0.14 0.06 0.11 -0.55 8.46 8.22 1droA12 ARG 30 HA 0.06 0.08 0.43 -0.75 4.34 4.15 1droA12 ARG 30 HB2 0.01 0.09 -0.01 -0.04 1.90 1.95 1droA12 ARG 30 HB3 0.05 0.11 0.14 -0.04 1.80 2.06 1droA12 ARG 30 HG2 0.18 -0.18 -0.40 -0.04 1.67 1.22 1droA12 ARG 30 HG3 0.16 0.01 -0.05 -0.04 1.67 1.74 1droA12 ARG 30 HD2 0.06 0.01 -0.07 -0.04 3.22 3.19 1droA12 ARG 30 HD3 0.11 -0.01 -0.18 -0.04 3.22 3.10 1droA12 SER 31 H 0.27 0.02 0.14 -0.55 8.46 8.35 1droA12 SER 31 HA 0.61 -0.01 0.35 -0.75 4.49 4.69 1droA12 SER 31 HB2 0.17 0.29 -0.02 -0.04 3.95 4.35 1droA12 SER 31 HB3 0.32 -0.11 0.17 -0.04 3.93 4.27 1droA12 TRP 32 H 0.62 0.02 0.16 -0.55 7.97 8.22 1droA12 TRP 32 HA -0.21 0.04 0.25 -0.75 4.62 3.95 1droA12 TRP 32 HB2 -0.05 -0.01 -0.00 -0.04 3.23 3.13 1droA12 TRP 32 HB3 -0.11 0.06 -0.15 -0.04 3.23 2.98 1droA12 TRP 32 HD1 0.24 -0.12 0.08 -0.04 7.22 7.38 1droA12 TRP 32 HE1 0.11 0.01 -0.01 -0.04 10.20 10.27 1droA12 TRP 32 HE3 -0.12 0.22 -0.13 -0.04 7.59 7.52 1droA12 TRP 32 HZ2 -0.15 -0.01 -0.04 -0.04 7.44 7.20 1droA12 TRP 32 HZ3 -0.13 -0.01 -0.10 -0.04 7.13 6.84 1droA12 TRP 32 HH2 -0.12 -0.01 -0.06 -0.04 7.19 6.97 1droA12 ASP 33 H -0.05 0.37 0.12 -0.55 8.40 8.29 1droA12 ASP 33 HA -0.04 0.11 0.96 -0.75 4.63 4.91 1droA12 ASP 33 HB2 -0.27 -0.01 0.02 -0.04 2.71 2.41 1droA12 ASP 33 HB3 -0.20 0.02 0.02 -0.04 2.70 2.50 1droA12 LYS 34 H -0.08 0.13 0.20 -0.55 8.42 8.12 1droA12 LYS 34 HA -0.06 0.30 1.04 -0.75 4.32 4.84 1droA12 LYS 34 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 1droA12 LYS 34 HB3 -0.03 -0.02 0.12 -0.04 1.79 1.82 1droA12 LYS 34 HG2 -0.10 -0.04 0.22 -0.04 1.46 1.51 1droA12 LYS 34 HG3 -0.08 0.00 -0.00 -0.04 1.46 1.34 1droA12 LYS 34 HD2 -0.03 0.01 0.06 -0.04 1.69 1.69 1droA12 LYS 34 HD3 -0.05 -0.01 0.05 -0.04 1.68 1.63 1droA12 LYS 34 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1droA12 LYS 34 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1droA12 VAL 35 H -0.07 0.51 0.43 -0.55 8.24 8.56 1droA12 VAL 35 HA -0.15 0.18 0.75 -0.75 4.13 4.17 1droA12 VAL 35 HB -0.25 -0.06 -0.22 -0.04 2.12 1.55 1droA12 VAL 35 HG13 -0.51 0.00 -0.01 -0.04 0.97 0.42 1droA12 VAL 35 HG23 -0.28 0.01 -0.35 -0.04 0.95 0.28 1droA12 TYR 36 H -0.06 0.26 0.16 -0.55 8.29 8.09 1droA12 TYR 36 HA -0.08 0.13 0.91 -0.75 4.56 4.77 1droA12 TYR 36 HB2 -0.18 0.21 0.07 -0.04 3.06 3.13 1droA12 TYR 36 HB3 -0.22 -0.04 0.00 -0.04 2.98 2.68 1droA12 TYR 36 HD2 -0.06 -0.02 -0.25 -0.04 7.15 6.77 1droA12 TYR 36 HE2 -0.60 0.01 -0.01 -0.04 6.85 6.21 1droA12 MET 37 H -0.09 0.45 0.02 -0.55 8.47 8.30 1droA12 MET 37 HA -0.10 0.02 0.59 -0.75 4.52 4.26 1droA12 MET 37 HB2 -0.19 0.02 -0.01 -0.04 2.15 1.93 1droA12 MET 37 HB3 -0.07 -0.05 0.11 -0.04 2.03 1.98 1droA12 MET 37 HG2 -0.11 -0.01 -0.11 -0.04 2.63 2.36 1droA12 MET 37 HG3 0.07 -0.01 -0.12 -0.04 2.56 2.46 1droA12 MET 37 HE3 -0.71 -0.02 -0.15 -0.04 2.10 1.18 1droA12 ALA 38 H 0.05 0.42 0.28 -0.55 8.40 8.60 1droA12 ALA 38 HA 0.28 0.16 1.10 -0.75 4.34 5.13 1droA12 ALA 38 HB3 0.44 0.03 0.11 -0.04 1.41 1.95 1droA12 ALA 39 H 0.42 0.43 0.09 -0.55 8.40 8.79 1droA12 ALA 39 HA 0.12 0.06 0.63 -0.75 4.34 4.40 1droA12 ALA 39 HB3 0.16 0.02 -0.04 -0.04 1.41 1.51 1droA12 LYS 40 H 0.17 0.54 0.26 -0.55 8.42 8.83 1droA12 LYS 40 HA 0.39 0.14 0.53 -0.75 4.32 4.63 1droA12 LYS 40 HB2 0.15 -0.17 0.08 -0.04 1.87 1.88 1droA12 LYS 40 HB3 0.18 0.09 0.17 -0.04 1.79 2.18 1droA12 LYS 40 HG2 0.07 -0.07 -0.09 -0.04 1.46 1.33 1droA12 LYS 40 HG3 0.15 0.22 -0.65 -0.04 1.46 1.14 1droA12 LYS 40 HD2 0.12 0.14 -0.29 -0.04 1.69 1.62 1droA12 LYS 40 HD3 0.10 -0.04 -0.18 -0.04 1.68 1.52 1droA12 LYS 40 HE2 0.06 0.07 -0.20 -0.04 2.99 2.87 1droA12 LYS 40 HE3 0.09 0.03 -0.31 -0.04 2.99 2.76 1droA12 ALA 41 H 0.20 0.20 0.19 -0.55 8.40 8.44 1droA12 ALA 41 HA 0.13 0.10 0.63 -0.75 4.34 4.45 1droA12 ALA 41 HB3 0.08 -0.01 0.25 -0.04 1.41 1.69 1droA12 GLY 42 H 0.14 -0.17 -0.45 -0.55 8.43 7.41 1droA12 GLY 42 HA2 0.08 0.43 0.32 -0.51 4.01 4.33 1droA12 GLY 42 HA3 0.07 0.08 -0.03 -0.51 4.01 3.62 1droA12 ARG 43 H 0.15 -0.05 -0.11 -0.55 8.46 7.89 1droA12 ARG 43 HA 0.15 0.06 -0.01 -0.75 4.34 3.78 1droA12 ARG 43 HB2 0.06 -0.05 -0.01 -0.04 1.90 1.86 1droA12 ARG 43 HB3 0.06 0.23 0.35 -0.04 1.80 2.39 1droA12 ARG 43 HG2 0.07 0.40 -0.93 -0.04 1.67 1.16 1droA12 ARG 43 HG3 0.05 -0.11 -0.30 -0.04 1.67 1.26 1droA12 ARG 43 HD2 0.04 0.03 0.10 -0.04 3.22 3.36 1droA12 ARG 43 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.15 1droA12 ILE 44 H 0.03 0.39 0.36 -0.55 8.25 8.49 1droA12 ILE 44 HA -0.19 0.00 0.60 -0.75 4.18 3.83 1droA12 ILE 44 HB -0.06 -0.12 -0.07 -0.04 1.89 1.60 1droA12 ILE 44 HG12 -0.68 -0.02 0.06 -0.04 1.49 0.82 1droA12 ILE 44 HG13 -0.79 0.21 0.04 -0.04 1.21 0.63 1droA12 ILE 44 HG23 -1.50 0.03 -0.22 -0.04 0.93 -0.80 1droA12 ILE 44 HD13 -2.27 -0.01 -0.13 -0.04 0.88 -1.57 1droA12 SER 45 H -0.20 0.17 0.10 -0.55 8.46 7.98 1droA12 SER 45 HA -0.10 0.17 0.57 -0.75 4.49 4.37 1droA12 SER 45 HB2 0.06 -0.06 -0.04 -0.04 3.95 3.87 1droA12 SER 45 HB3 0.19 0.01 0.25 -0.04 3.93 4.34 1droA12 PHE 46 H -0.06 0.62 0.22 -0.55 8.34 8.57 1droA12 PHE 46 HA -0.02 -0.06 0.65 -0.75 4.62 4.44 1droA12 PHE 46 HB2 0.07 0.07 -0.03 -0.04 3.15 3.22 1droA12 PHE 46 HB3 0.13 0.01 0.01 -0.04 3.06 3.18 1droA12 PHE 46 HD2 0.00 -0.00 -0.30 -0.04 7.28 6.93 1droA12 PHE 46 HE2 -0.23 -0.05 -0.14 -0.04 7.38 6.91 1droA12 PHE 46 HZ -0.80 -0.04 -0.05 -0.04 7.32 6.39 1droA12 TYR 47 H -0.06 0.31 0.12 -0.55 8.29 8.10 1droA12 TYR 47 HA 0.06 -0.21 0.47 -0.75 4.56 4.12 1droA12 TYR 47 HB2 -0.30 0.19 0.14 -0.04 3.06 3.04 1droA12 TYR 47 HB3 -0.64 0.07 0.13 -0.04 2.98 2.50 1droA12 TYR 47 HD2 -0.03 -0.07 -0.31 -0.04 7.15 6.70 1droA12 TYR 47 HE2 0.27 -0.02 -0.06 -0.04 6.85 6.99 1droA12 LYS 48 H 0.21 0.07 0.10 -0.55 8.42 8.24 1droA12 LYS 48 HA -0.34 -0.04 0.47 -0.75 4.32 3.66 1droA12 LYS 48 HB2 -1.81 0.07 0.15 -0.04 1.87 0.25 1droA12 LYS 48 HB3 -0.52 -0.09 0.15 -0.04 1.79 1.29 1droA12 LYS 48 HG2 -0.33 -0.05 -0.13 -0.04 1.46 0.91 1droA12 LYS 48 HG3 -0.44 0.17 0.22 -0.04 1.46 1.37 1droA12 LYS 48 HD2 -0.77 0.04 0.06 -0.04 1.69 0.99 1droA12 LYS 48 HD3 -0.36 -0.04 0.03 -0.04 1.68 1.27 1droA12 LYS 48 HE2 -0.16 -0.01 0.03 -0.04 2.99 2.80 1droA12 LYS 48 HE3 -0.21 -0.05 0.02 -0.04 2.99 2.71 1droA12 ASP 49 H -0.06 -0.01 -0.31 -0.55 8.40 7.48 1droA12 ASP 49 HA -0.49 0.21 0.31 -0.75 4.63 3.91 1droA12 ASP 49 HB2 -0.21 0.01 -0.18 -0.04 2.71 2.29 1droA12 ASP 49 HB3 -0.20 -0.17 0.13 -0.04 2.70 2.42 1droA12 GLN 50 H -0.20 0.22 0.10 -0.55 8.47 8.04 1droA12 GLN 50 HA 0.06 0.16 0.46 -0.75 4.36 4.28 1droA12 GLN 50 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 1droA12 GLN 50 HB3 -0.04 0.01 0.01 -0.04 2.02 1.96 1droA12 GLN 50 HG2 0.02 -0.00 -0.21 -0.04 2.40 2.17 1droA12 GLN 50 HG3 0.07 0.04 -0.19 -0.04 2.39 2.26 1droA12 GLN 50 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1droA12 GLN 50 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1droA12 LYS 51 H -0.04 0.01 -0.45 -0.55 8.42 7.38 1droA12 LYS 51 HA 0.00 0.08 0.22 -0.75 4.32 3.86 1droA12 LYS 51 HB2 0.03 0.15 -0.04 -0.04 1.87 1.98 1droA12 LYS 51 HB3 -0.01 0.02 0.01 -0.04 1.79 1.78 1droA12 LYS 51 HG2 0.02 0.04 -0.48 -0.04 1.46 1.00 1droA12 LYS 51 HG3 0.08 0.18 -0.51 -0.04 1.46 1.17 1droA12 LYS 51 HD2 0.05 -0.42 -0.02 -0.04 1.69 1.26 1droA12 LYS 51 HD3 0.24 -0.01 0.02 -0.04 1.68 1.89 1droA12 LYS 51 HE2 -0.07 -0.04 -0.08 -0.04 2.99 2.76 1droA12 LYS 51 HE3 -0.13 0.04 -0.15 -0.04 2.99 2.71 1droA12 GLY 52 H 0.05 -0.04 -0.13 -0.55 8.43 7.77 1droA12 GLY 52 HA2 0.05 0.00 0.65 -0.51 4.01 4.21 1droA12 GLY 52 HA3 0.07 0.43 0.78 -0.51 4.01 4.78 1droA12 TYR 53 H 0.12 -0.12 0.03 -0.55 8.29 7.78 1droA12 TYR 53 HA -0.03 0.02 0.30 -0.75 4.56 4.09 1droA12 TYR 53 HB2 -0.05 -0.02 0.14 -0.04 3.06 3.09 1droA12 TYR 53 HB3 -0.09 -0.01 -0.04 -0.04 2.98 2.80 1droA12 TYR 53 HD2 -0.22 -0.04 -0.07 -0.04 7.15 6.78 1droA12 TYR 53 HE2 -0.38 0.02 -0.05 -0.04 6.85 6.39 1droA12 LYS 54 H 0.09 0.19 -1.08 -0.55 8.42 7.06 1droA12 LYS 54 HA 0.03 0.06 0.47 -0.75 4.32 4.11 1droA12 LYS 54 HB2 0.03 -0.18 -0.53 -0.04 1.87 1.14 1droA12 LYS 54 HB3 0.02 0.16 -0.05 -0.04 1.79 1.88 1droA12 LYS 54 HG2 0.01 0.05 -0.04 -0.04 1.46 1.43 1droA12 LYS 54 HG3 0.00 -0.10 -0.11 -0.04 1.46 1.21 1droA12 LYS 54 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.57 1droA12 LYS 54 HD3 0.00 0.03 -0.12 -0.04 1.68 1.55 1droA12 LYS 54 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 1droA12 LYS 54 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1droA12 SER 55 H 0.04 0.27 -0.00 -0.55 8.46 8.22 1droA12 SER 55 HA 0.01 0.12 0.72 -0.75 4.49 4.59 1droA12 SER 55 HB2 0.02 -0.05 0.21 -0.04 3.95 4.09 1droA12 SER 55 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 1droA12 ASN 56 H 0.04 0.14 0.23 -0.55 8.53 8.39 1droA12 ASN 56 HA 0.02 0.22 0.89 -0.75 4.76 5.13 1droA12 ASN 56 HB2 0.03 0.02 0.24 -0.04 2.88 3.13 1droA12 ASN 56 HB3 0.02 -0.09 0.05 -0.04 2.79 2.73 1droA12 ASN 56 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 1droA12 ASN 56 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1droA12 PRO 57 HA 0.09 0.06 0.15 -0.51 4.44 4.23 1droA12 PRO 57 HB2 -0.05 -0.01 0.09 -0.04 2.28 2.26 1droA12 PRO 57 HB3 -0.08 0.11 0.06 -0.04 2.02 2.08 1droA12 PRO 57 HG2 -0.01 -0.04 -0.04 -0.04 2.03 1.90 1droA12 PRO 57 HG3 -0.03 0.05 0.03 -0.04 2.03 2.04 1droA12 PRO 57 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1droA12 PRO 57 HD3 -0.01 0.33 0.05 -0.04 3.65 3.99 1droA12 GLU 58 H 0.04 0.13 -0.74 -0.55 8.60 7.49 1droA12 GLU 58 HA 0.05 0.22 0.85 -0.75 4.29 4.65 1droA12 GLU 58 HB2 0.02 -0.00 -0.00 -0.04 2.09 2.06 1droA12 GLU 58 HB3 0.02 0.01 0.10 -0.04 1.99 2.07 1droA12 GLU 58 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.13 1droA12 GLU 58 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 1droA12 LEU 59 H 0.09 0.39 -0.17 -0.55 8.37 8.13 1droA12 LEU 59 HA 0.03 0.01 0.68 -0.75 4.35 4.31 1droA12 LEU 59 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 1droA12 LEU 59 HB3 0.01 -0.05 0.02 -0.04 1.64 1.57 1droA12 LEU 59 HG 0.02 -0.10 -0.72 -0.04 1.64 0.79 1droA12 LEU 59 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 1droA12 LEU 59 HD23 -0.00 0.01 0.08 -0.04 0.89 0.94 1droA12 THR 60 H 0.03 0.17 0.04 -0.55 8.28 7.98 1droA12 THR 60 HA 0.04 -0.06 0.51 -0.75 4.39 4.13 1droA12 THR 60 HB 0.03 -0.18 0.30 -0.04 4.32 4.42 1droA12 THR 60 HG23 -0.56 0.06 0.05 -0.04 1.22 0.73 1droA12 PHE 61 H 0.22 0.19 0.08 -0.55 8.34 8.27 1droA12 PHE 61 HA -0.02 0.24 0.62 -0.75 4.62 4.71 1droA12 PHE 61 HB2 -0.04 0.11 0.16 -0.04 3.15 3.34 1droA12 PHE 61 HB3 -0.03 -0.27 0.17 -0.04 3.06 2.89 1droA12 PHE 61 HD2 -0.02 -0.00 -0.01 -0.04 7.28 7.21 1droA12 PHE 61 HE2 -0.07 0.15 0.01 -0.04 7.38 7.42 1droA12 PHE 61 HZ -0.12 0.10 -0.01 -0.04 7.32 7.25 1droA12 ARG 62 H -0.07 0.08 -0.78 -0.55 8.46 7.13 1droA12 ARG 62 HA -0.14 0.04 0.27 -0.75 4.34 3.76 1droA12 ARG 62 HB2 -0.08 0.09 -0.26 -0.04 1.90 1.61 1droA12 ARG 62 HB3 -0.21 0.05 0.14 -0.04 1.80 1.74 1droA12 ARG 62 HG2 -0.08 -0.03 0.08 -0.04 1.67 1.60 1droA12 ARG 62 HG3 -0.05 0.02 -0.02 -0.04 1.67 1.58 1droA12 ARG 62 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 1droA12 ARG 62 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 1droA12 GLY 63 H -1.84 0.22 -0.91 -0.55 8.43 5.35 1droA12 GLY 63 HA2 -0.35 0.21 0.66 -0.51 4.01 4.02 1droA12 GLY 63 HA3 -1.34 0.05 0.27 -0.51 4.01 2.48 1droA12 GLU 64 H -0.17 0.35 -0.89 -0.55 8.60 7.34 1droA12 GLU 64 HA 0.13 0.14 0.34 -0.75 4.29 4.15 1droA12 GLU 64 HB2 0.02 0.08 0.05 -0.04 2.09 2.21 1droA12 GLU 64 HB3 -0.02 -0.37 0.02 -0.04 1.99 1.58 1droA12 GLU 64 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 1droA12 GLU 64 HG3 -0.06 0.15 -0.03 -0.04 2.34 2.35 1droA12 PRO 65 HA -0.03 0.04 0.26 -0.51 4.44 4.20 1droA12 PRO 65 HB2 0.11 0.00 -0.16 -0.04 2.28 2.19 1droA12 PRO 65 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1droA12 PRO 65 HG2 0.04 0.06 -0.03 -0.04 2.03 2.05 1droA12 PRO 65 HG3 -0.02 0.07 0.06 -0.04 2.03 2.09 1droA12 PRO 65 HD2 0.05 0.00 -0.48 -0.04 3.68 3.20 1droA12 PRO 65 HD3 -0.03 0.08 0.05 -0.04 3.65 3.71 1droA12 SER 66 H -0.09 0.18 0.17 -0.55 8.46 8.18 1droA12 SER 66 HA -0.17 0.09 0.69 -0.75 4.49 4.35 1droA12 SER 66 HB2 -0.03 0.08 0.22 -0.04 3.95 4.18 1droA12 SER 66 HB3 -0.05 0.05 -0.04 -0.04 3.93 3.85 1droA12 TYR 67 H 0.06 0.22 0.37 -0.55 8.29 8.38 1droA12 TYR 67 HA -0.02 0.19 0.85 -0.75 4.56 4.82 1droA12 TYR 67 HB2 0.01 -0.02 -0.35 -0.04 3.06 2.67 1droA12 TYR 67 HB3 0.13 0.02 -0.19 -0.04 2.98 2.90 1droA12 TYR 67 HD2 -0.02 -0.11 -0.40 -0.04 7.15 6.57 1droA12 TYR 67 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 1droA12 ASP 68 H 0.06 0.20 0.03 -0.55 8.40 8.14 1droA12 ASP 68 HA 0.08 0.27 0.79 -0.75 4.63 5.01 1droA12 ASP 68 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1droA12 ASP 68 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 1droA12 LEU 69 H 0.12 0.43 -0.34 -0.55 8.37 8.04 1droA12 LEU 69 HA 0.08 0.17 0.81 -0.75 4.35 4.65 1droA12 LEU 69 HB2 0.10 0.31 0.12 -0.04 1.64 2.13 1droA12 LEU 69 HB3 0.08 -0.10 0.05 -0.04 1.64 1.62 1droA12 LEU 69 HG 0.31 -0.19 -0.48 -0.04 1.64 1.24 1droA12 LEU 69 HD13 0.35 0.03 -0.59 -0.04 0.93 0.68 1droA12 LEU 69 HD23 0.37 -0.01 -0.13 -0.04 0.89 1.09 1droA12 GLN 70 H 0.04 0.14 -0.15 -0.55 8.47 7.96 1droA12 GLN 70 HA 0.03 0.40 0.98 -0.75 4.36 5.02 1droA12 GLN 70 HB2 0.03 -0.09 0.16 -0.04 2.15 2.20 1droA12 GLN 70 HB3 0.02 -0.01 0.17 -0.04 2.02 2.16 1droA12 GLN 70 HG2 0.03 0.25 -0.04 -0.04 2.40 2.59 1droA12 GLN 70 HG3 0.04 -0.05 -0.06 -0.04 2.39 2.27 1droA12 GLN 70 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 1droA12 GLN 70 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.62 1droA12 ASN 71 H 0.02 0.54 0.02 -0.55 8.53 8.57 1droA12 ASN 71 HA 0.01 0.08 0.72 -0.75 4.76 4.82 1droA12 ASN 71 HB2 0.02 -0.15 -0.12 -0.04 2.88 2.58 1droA12 ASN 71 HB3 0.01 -0.05 -0.06 -0.04 2.79 2.65 1droA12 ASN 71 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 1droA12 ASN 71 HD22 0.01 -0.05 0.02 -0.04 7.74 7.68 1droA12 ALA 72 H 0.00 0.11 0.12 -0.55 8.40 8.09 1droA12 ALA 72 HA -0.03 0.04 0.41 -0.75 4.34 4.01 1droA12 ALA 72 HB3 -0.08 -0.04 -0.07 -0.04 1.41 1.17 1droA12 ALA 73 H -0.05 0.32 0.37 -0.55 8.40 8.50 1droA12 ALA 73 HA 0.00 0.26 0.90 -0.75 4.34 4.75 1droA12 ALA 73 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1droA12 ILE 74 H 0.01 0.23 0.21 -0.55 8.25 8.15 1droA12 ILE 74 HA 0.02 0.26 1.09 -0.75 4.18 4.79 1droA12 ILE 74 HB 0.03 -0.00 -0.00 -0.04 1.89 1.87 1droA12 ILE 74 HG12 0.06 0.02 0.05 -0.04 1.49 1.58 1droA12 ILE 74 HG13 0.04 0.08 -0.25 -0.04 1.21 1.04 1droA12 ILE 74 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1droA12 ILE 74 HD13 0.07 -0.09 -0.26 -0.04 0.88 0.56 1droA12 GLU 75 H 0.03 0.64 0.35 -0.55 8.60 9.07 1droA12 GLU 75 HA 0.03 0.04 0.44 -0.75 4.29 4.05 1droA12 GLU 75 HB2 0.02 0.14 -0.06 -0.04 2.09 2.15 1droA12 GLU 75 HB3 0.02 -0.07 -0.12 -0.04 1.99 1.78 1droA12 GLU 75 HG2 0.04 0.18 -0.09 -0.04 2.34 2.42 1droA12 GLU 75 HG3 0.03 -0.09 0.14 -0.04 2.34 2.38 1droA12 ILE 76 H 0.04 0.17 0.15 -0.55 8.25 8.06 1droA12 ILE 76 HA 0.06 0.16 1.03 -0.75 4.18 4.67 1droA12 ILE 76 HB 0.05 0.01 0.06 -0.04 1.89 1.97 1droA12 ILE 76 HG12 0.06 -0.04 0.01 -0.04 1.49 1.49 1droA12 ILE 76 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.15 1droA12 ILE 76 HG23 0.07 0.12 0.06 -0.04 0.93 1.13 1droA12 ILE 76 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 1droA12 ALA 77 H 0.09 0.36 0.16 -0.55 8.40 8.45 1droA12 ALA 77 HA 0.13 0.09 0.25 -0.75 4.34 4.05 1droA12 ALA 77 HB3 0.17 -0.04 0.11 -0.04 1.41 1.61 1droA12 SER 78 H 0.08 0.07 0.05 -0.55 8.46 8.11 1droA12 SER 78 HA 0.04 0.01 0.32 -0.75 4.49 4.11 1droA12 SER 78 HB2 0.04 -0.06 -0.19 -0.04 3.95 3.70 1droA12 SER 78 HB3 0.03 0.24 0.16 -0.04 3.93 4.32 1droA12 ASP 79 H 0.06 -0.07 -0.08 -0.55 8.40 7.76 1droA12 ASP 79 HA -0.04 0.14 0.54 -0.75 4.63 4.51 1droA12 ASP 79 HB2 -0.01 0.26 -0.50 -0.04 2.71 2.42 1droA12 ASP 79 HB3 -0.09 -0.11 -0.14 -0.04 2.70 2.32 1droA12 TYR 80 H 0.14 -0.03 0.03 -0.55 8.29 7.88 1droA12 TYR 80 HA -0.02 0.19 0.43 -0.75 4.56 4.41 1droA12 TYR 80 HB2 -0.01 -0.04 -0.06 -0.04 3.06 2.91 1droA12 TYR 80 HB3 -0.07 -0.03 -0.08 -0.04 2.98 2.76 1droA12 TYR 80 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 1droA12 TYR 80 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 1droA12 THR 81 H 0.12 0.23 0.18 -0.55 8.28 8.26 1droA12 THR 81 HA 0.04 0.14 0.95 -0.75 4.39 4.77 1droA12 THR 81 HB 0.01 0.03 0.09 -0.04 4.32 4.42 1droA12 THR 81 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 1droA12 LYS 82 H 0.03 0.23 0.12 -0.55 8.42 8.25 1droA12 LYS 82 HA 0.07 0.09 0.39 -0.75 4.32 4.11 1droA12 LYS 82 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1droA12 LYS 82 HB3 -0.02 0.04 -0.19 -0.04 1.79 1.57 1droA12 LYS 82 HG2 -0.11 0.07 0.13 -0.04 1.46 1.51 1droA12 LYS 82 HG3 -0.18 -0.08 -0.24 -0.04 1.46 0.91 1droA12 LYS 82 HD2 -0.15 -0.02 -0.13 -0.04 1.69 1.36 1droA12 LYS 82 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 1droA12 LYS 82 HE2 -0.15 0.01 0.00 -0.04 2.99 2.81 1droA12 LYS 82 HE3 -0.23 -0.01 -0.03 -0.04 2.99 2.68 1droA12 LYS 83 H -0.09 0.32 -0.90 -0.55 8.42 7.20 1droA12 LYS 83 HA -0.44 0.24 0.69 -0.75 4.32 4.06 1droA12 LYS 83 HB2 -0.10 -0.07 -0.11 -0.04 1.87 1.54 1droA12 LYS 83 HB3 -0.28 0.01 0.07 -0.04 1.79 1.55 1droA12 LYS 83 HG2 -0.55 0.05 -0.13 -0.04 1.46 0.79 1droA12 LYS 83 HG3 -0.39 0.06 -0.04 -0.04 1.46 1.05 1droA12 LYS 83 HD2 -1.24 -0.03 -0.02 -0.04 1.69 0.36 1droA12 LYS 83 HD3 -1.88 0.04 -0.03 -0.04 1.68 -0.23 1droA12 LYS 83 HE2 -1.06 0.00 -0.01 -0.04 2.99 1.88 1droA12 LYS 83 HE3 -0.58 0.05 -0.01 -0.04 2.99 2.40 1droA12 LYS 84 H -0.01 0.02 -0.48 -0.55 8.42 7.40 1droA12 LYS 84 HA 0.05 -0.03 0.54 -0.75 4.32 4.12 1droA12 LYS 84 HB2 0.05 -0.02 0.17 -0.04 1.87 2.03 1droA12 LYS 84 HB3 0.07 0.04 0.05 -0.04 1.79 1.91 1droA12 LYS 84 HG2 0.06 -0.14 0.17 -0.04 1.46 1.50 1droA12 LYS 84 HG3 0.05 0.14 0.05 -0.04 1.46 1.67 1droA12 LYS 84 HD2 0.03 0.06 -0.04 -0.04 1.69 1.69 1droA12 LYS 84 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1droA12 LYS 84 HE2 0.04 -0.08 0.06 -0.04 2.99 2.98 1droA12 LYS 84 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 1droA12 HIS 85 H -0.25 0.10 -1.06 -0.55 8.41 6.66 1droA12 HIS 85 HA 0.04 0.19 0.65 -0.75 4.63 4.76 1droA12 HIS 85 HB2 0.02 -0.01 0.14 -0.04 3.26 3.37 1droA12 HIS 85 HB3 0.02 0.00 -0.08 -0.04 3.20 3.09 1droA12 HIS 85 HD2 -0.01 -0.15 -0.07 -0.04 6.97 6.69 1droA12 HIS 85 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 1droA12 VAL 86 H 0.01 0.13 -0.12 -0.55 8.24 7.71 1droA12 VAL 86 HA 0.03 0.34 1.07 -0.75 4.13 4.81 1droA12 VAL 86 HB -0.06 -0.00 0.02 -0.04 2.12 2.03 1droA12 VAL 86 HG13 0.22 -0.04 -0.02 -0.04 0.97 1.09 1droA12 VAL 86 HG23 0.40 -0.05 -0.33 -0.04 0.95 0.93 1droA12 LEU 87 H 0.02 0.50 0.39 -0.55 8.37 8.73 1droA12 LEU 87 HA 0.06 0.17 1.03 -0.75 4.35 4.86 1droA12 LEU 87 HB2 0.08 0.03 0.09 -0.04 1.64 1.79 1droA12 LEU 87 HB3 0.08 0.02 0.04 -0.04 1.64 1.74 1droA12 LEU 87 HG -0.02 -0.04 0.05 -0.04 1.64 1.59 1droA12 LEU 87 HD13 0.22 -0.01 -0.27 -0.04 0.93 0.83 1droA12 LEU 87 HD23 0.08 0.00 0.08 -0.04 0.89 1.02 1droA12 ARG 88 H 0.04 0.31 0.26 -0.55 8.46 8.51 1droA12 ARG 88 HA -0.01 0.31 0.79 -0.75 4.34 4.67 1droA12 ARG 88 HB2 0.03 0.19 -0.06 -0.04 1.90 2.02 1droA12 ARG 88 HB3 0.00 -0.05 -0.21 -0.04 1.80 1.51 1droA12 ARG 88 HG2 -0.04 -0.09 -0.13 -0.04 1.67 1.37 1droA12 ARG 88 HG3 0.03 -0.00 -0.86 -0.04 1.67 0.80 1droA12 ARG 88 HD2 0.13 -0.05 -0.17 -0.04 3.22 3.09 1droA12 ARG 88 HD3 0.09 -0.00 -0.29 -0.04 3.22 2.98 1droA12 VAL 89 H -0.02 0.37 0.13 -0.55 8.24 8.17 1droA12 VAL 89 HA -0.04 0.34 1.00 -0.75 4.13 4.68 1droA12 VAL 89 HB 0.04 -0.01 0.08 -0.04 2.12 2.18 1droA12 VAL 89 HG13 0.03 0.00 -0.04 -0.04 0.97 0.93 1droA12 VAL 89 HG23 -0.07 0.05 0.08 -0.04 0.95 0.96 1droA12 LYS 90 H -0.09 0.40 0.16 -0.55 8.42 8.33 1droA12 LYS 90 HA -0.22 0.16 0.86 -0.75 4.32 4.36 1droA12 LYS 90 HB2 -0.04 0.09 -0.07 -0.04 1.87 1.81 1droA12 LYS 90 HB3 -0.05 -0.01 -0.15 -0.04 1.79 1.54 1droA12 LYS 90 HG2 -0.05 -0.07 -0.65 -0.04 1.46 0.65 1droA12 LYS 90 HG3 -0.03 0.04 -0.29 -0.04 1.46 1.14 1droA12 LYS 90 HD2 0.00 0.00 -0.18 -0.04 1.69 1.48 1droA12 LYS 90 HD3 0.01 0.01 -0.23 -0.04 1.68 1.44 1droA12 LYS 90 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.83 1droA12 LYS 90 HE3 0.01 0.02 -0.11 -0.04 2.99 2.86 1droA12 LEU 91 H -0.15 0.12 -0.02 -0.55 8.37 7.77 1droA12 LEU 91 HA -0.06 0.21 0.56 -0.75 4.35 4.31 1droA12 LEU 91 HB2 -0.01 -0.21 0.12 -0.04 1.64 1.50 1droA12 LEU 91 HB3 -0.00 0.05 0.14 -0.04 1.64 1.78 1droA12 LEU 91 HG -0.04 0.06 -0.02 -0.04 1.64 1.60 1droA12 LEU 91 HD13 -0.67 0.04 -0.04 -0.04 0.93 0.22 1droA12 LEU 91 HD23 0.14 -0.03 -0.00 -0.04 0.89 0.95 1droA12 ALA 92 H 0.00 0.21 0.05 -0.55 8.40 8.11 1droA12 ALA 92 HA -0.00 0.26 0.82 -0.75 4.34 4.66 1droA12 ALA 92 HB3 0.01 0.05 0.08 -0.04 1.41 1.50 1droA12 ASN 93 H 0.01 -0.04 -0.25 -0.55 8.53 7.70 1droA12 ASN 93 HA 0.03 0.25 0.51 -0.75 4.76 4.79 1droA12 ASN 93 HB2 0.04 0.07 0.15 -0.04 2.88 3.10 1droA12 ASN 93 HB3 0.03 0.07 -0.15 -0.04 2.79 2.70 1droA12 ASN 93 HD21 0.07 -0.03 -0.07 -0.04 7.03 6.96 1droA12 ASN 93 HD22 0.18 0.05 -0.04 -0.04 7.74 7.89 1droA12 GLY 94 H 0.01 0.10 -0.15 -0.55 8.43 7.86 1droA12 GLY 94 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 1droA12 GLY 94 HA3 0.06 0.20 0.33 -0.51 4.01 4.09 1droA12 ALA 95 H 0.04 -0.05 -0.66 -0.55 8.40 7.18 1droA12 ALA 95 HA 0.13 -0.03 0.29 -0.75 4.34 3.98 1droA12 ALA 95 HB3 0.18 0.03 0.00 -0.04 1.41 1.58 1droA12 LEU 96 H 0.15 0.23 0.31 -0.55 8.37 8.51 1droA12 LEU 96 HA -0.22 0.33 0.71 -0.75 4.35 4.41 1droA12 LEU 96 HB2 0.04 -0.04 -0.18 -0.04 1.64 1.43 1droA12 LEU 96 HB3 0.02 0.01 -0.12 -0.04 1.64 1.51 1droA12 LEU 96 HG 0.41 -0.08 0.16 -0.04 1.64 2.08 1droA12 LEU 96 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.07 1droA12 LEU 96 HD23 0.13 0.19 0.11 -0.04 0.89 1.28 1droA12 PHE 97 H -0.28 0.78 0.27 -0.55 8.34 8.56 1droA12 PHE 97 HA -0.20 0.12 0.75 -0.75 4.62 4.53 1droA12 PHE 97 HB2 -0.05 -0.05 0.17 -0.04 3.15 3.17 1droA12 PHE 97 HB3 -0.09 0.05 0.01 -0.04 3.06 3.00 1droA12 PHE 97 HD2 -0.08 0.09 -0.38 -0.04 7.28 6.87 1droA12 PHE 97 HE2 -0.23 -0.03 -0.13 -0.04 7.38 6.95 1droA12 PHE 97 HZ -0.72 -0.05 -0.11 -0.04 7.32 6.39 1droA12 LEU 98 H -0.23 0.17 -0.15 -0.55 8.37 7.61 1droA12 LEU 98 HA -0.12 0.30 0.87 -0.75 4.35 4.64 1droA12 LEU 98 HB2 -1.07 -0.05 -0.05 -0.04 1.64 0.43 1droA12 LEU 98 HB3 -0.30 0.04 0.03 -0.04 1.64 1.36 1droA12 LEU 98 HG -0.39 0.00 -0.03 -0.04 1.64 1.18 1droA12 LEU 98 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.75 1droA12 LEU 98 HD23 0.03 -0.03 -0.29 -0.04 0.89 0.56 1droA12 LEU 99 H -0.10 0.48 0.28 -0.55 8.37 8.49 1droA12 LEU 99 HA -0.27 0.10 0.89 -0.75 4.35 4.31 1droA12 LEU 99 HB2 -0.28 -0.11 0.05 -0.04 1.64 1.25 1droA12 LEU 99 HB3 -0.70 -0.00 -0.11 -0.04 1.64 0.78 1droA12 LEU 99 HG -0.09 0.12 -0.34 -0.04 1.64 1.29 1droA12 LEU 99 HD13 -0.09 -0.02 -0.22 -0.04 0.93 0.56 1droA12 LEU 99 HD23 -0.17 0.01 -0.74 -0.04 0.89 -0.04 1droA12 GLN 100 H -0.00 0.37 0.04 -0.55 8.47 8.33 1droA12 GLN 100 HA 0.05 0.18 0.98 -0.75 4.36 4.81 1droA12 GLN 100 HB2 0.30 -0.04 0.12 -0.04 2.15 2.49 1droA12 GLN 100 HB3 0.12 0.03 0.32 -0.04 2.02 2.45 1droA12 GLN 100 HG2 0.16 0.05 -0.02 -0.04 2.40 2.55 1droA12 GLN 100 HG3 -0.06 0.03 0.02 -0.04 2.39 2.35 1droA12 GLN 100 HE21 -0.67 -0.02 0.06 -0.04 6.97 6.29 1droA12 GLN 100 HE22 -0.30 -0.06 -0.13 -0.04 7.69 7.15 1droA12 ALA 101 H 0.05 0.25 0.01 -0.55 8.40 8.16 1droA12 ALA 101 HA -0.09 0.09 0.14 -0.75 4.34 3.72 1droA12 ALA 101 HB3 0.06 -0.03 -0.17 -0.04 1.41 1.22 1droA12 HIS 102 H 0.18 0.01 0.04 -0.55 8.41 8.09 1droA12 HIS 102 HA -0.00 0.21 0.35 -0.75 4.63 4.44 1droA12 HIS 102 HB2 -0.02 0.03 0.14 -0.04 3.26 3.37 1droA12 HIS 102 HB3 -0.01 -0.20 0.20 -0.04 3.20 3.15 1droA12 HIS 102 HD2 -0.01 0.03 0.09 -0.04 6.97 7.04 1droA12 HIS 102 HE1 -0.02 -0.00 0.03 -0.04 7.75 7.71 1droA12 ASP 103 H 0.09 -0.12 0.05 -0.55 8.40 7.88 1droA12 ASP 103 HA -0.15 0.31 0.51 -0.75 4.63 4.55 1droA12 ASP 103 HB2 0.00 -0.27 0.28 -0.04 2.71 2.68 1droA12 ASP 103 HB3 -0.04 0.03 0.13 -0.04 2.70 2.79 1droA12 ASP 104 H 0.02 -0.20 0.18 -0.55 8.40 7.85 1droA12 ASP 104 HA 0.02 0.12 0.42 -0.75 4.63 4.44 1droA12 ASP 104 HB2 -0.03 0.02 -0.54 -0.04 2.71 2.11 1droA12 ASP 104 HB3 -0.01 0.01 -0.10 -0.04 2.70 2.57 1droA12 THR 105 H 0.01 0.14 0.19 -0.55 8.28 8.07 1droA12 THR 105 HA 0.03 0.24 0.74 -0.75 4.39 4.64 1droA12 THR 105 HB 0.00 -0.06 0.14 -0.04 4.32 4.35 1droA12 THR 105 HG23 0.01 0.05 0.02 -0.04 1.22 1.25 1droA12 GLU 106 H 0.04 0.04 0.10 -0.55 8.60 8.24 1droA12 GLU 106 HA -0.03 0.20 0.47 -0.75 4.29 4.17 1droA12 GLU 106 HB2 0.11 -0.19 0.16 -0.04 2.09 2.13 1droA12 GLU 106 HB3 0.33 0.00 -0.14 -0.04 1.99 2.14 1droA12 GLU 106 HG2 -0.05 0.08 0.05 -0.04 2.34 2.37 1droA12 GLU 106 HG3 0.17 0.00 0.01 -0.04 2.34 2.48 1droA12 MET 107 H 0.12 -0.15 -0.63 -0.55 8.47 7.27 1droA12 MET 107 HA 0.18 0.04 0.16 -0.75 4.52 4.14 1droA12 MET 107 HB2 0.10 0.05 -0.04 -0.04 2.15 2.22 1droA12 MET 107 HB3 0.08 0.15 0.10 -0.04 2.03 2.31 1droA12 MET 107 HG2 0.11 0.00 -0.27 -0.04 2.63 2.43 1droA12 MET 107 HG3 0.14 0.06 -0.07 -0.04 2.56 2.65 1droA12 MET 107 HE3 0.06 0.01 0.00 -0.04 2.10 2.13 1droA12 SER 108 H 0.11 0.28 -0.31 -0.55 8.46 7.99 1droA12 SER 108 HA 0.12 0.10 0.57 -0.75 4.49 4.53 1droA12 SER 108 HB2 0.07 0.03 0.04 -0.04 3.95 4.05 1droA12 SER 108 HB3 0.07 0.07 0.12 -0.04 3.93 4.15 1droA12 GLN 109 H 0.09 0.48 0.01 -0.55 8.47 8.51 1droA12 GLN 109 HA 0.10 0.04 0.38 -0.75 4.36 4.12 1droA12 GLN 109 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 1droA12 GLN 109 HB3 0.10 0.02 0.01 -0.04 2.02 2.12 1droA12 GLN 109 HG2 0.05 0.01 0.06 -0.04 2.40 2.48 1droA12 GLN 109 HG3 0.03 0.07 0.09 -0.04 2.39 2.54 1droA12 GLN 109 HE21 -0.08 -0.06 -0.12 -0.04 6.97 6.67 1droA12 GLN 109 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.59 1droA12 TRP 110 H 0.30 0.46 -0.78 -0.55 7.97 7.40 1droA12 TRP 110 HA 0.31 0.08 0.62 -0.75 4.62 4.88 1droA12 TRP 110 HB2 0.04 0.23 0.05 -0.04 3.23 3.51 1droA12 TRP 110 HB3 0.07 -0.03 -0.13 -0.04 3.23 3.11 1droA12 TRP 110 HD1 -0.10 -0.14 -0.27 -0.04 7.22 6.67 1droA12 TRP 110 HE1 -0.14 -0.07 -0.18 -0.04 10.20 9.77 1droA12 TRP 110 HE3 0.14 -0.05 -0.08 -0.04 7.59 7.55 1droA12 TRP 110 HZ2 -0.02 -0.16 -0.24 -0.04 7.44 6.98 1droA12 TRP 110 HZ3 0.11 0.15 -0.04 -0.04 7.13 7.31 1droA12 TRP 110 HH2 0.07 0.15 -0.18 -0.04 7.19 7.19 1droA12 VAL 111 H 0.30 0.41 0.06 -0.55 8.24 8.47 1droA12 VAL 111 HA 0.18 -0.02 0.48 -0.75 4.13 4.02 1droA12 VAL 111 HB 0.14 0.11 0.27 -0.04 2.12 2.60 1droA12 VAL 111 HG13 0.09 0.04 -0.07 -0.04 0.97 1.00 1droA12 VAL 111 HG23 0.09 -0.02 0.01 -0.04 0.95 0.99 1droA12 THR 112 H 0.16 0.55 -0.46 -0.55 8.28 7.98 1droA12 THR 112 HA 0.07 0.08 0.54 -0.75 4.39 4.33 1droA12 THR 112 HB 0.04 0.05 -0.06 -0.04 4.32 4.31 1droA12 THR 112 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 1droA12 SER 113 H 0.14 0.37 -0.17 -0.55 8.46 8.25 1droA12 SER 113 HA -0.07 0.10 0.57 -0.75 4.49 4.34 1droA12 SER 113 HB2 0.15 0.04 0.32 -0.04 3.95 4.41 1droA12 SER 113 HB3 -0.15 -0.22 -0.13 -0.04 3.93 3.38 1droA12 LEU 114 H 0.18 0.59 -0.40 -0.55 8.37 8.19 1droA12 LEU 114 HA 0.15 -0.21 0.56 -0.75 4.35 4.10 1droA12 LEU 114 HB2 0.16 0.18 0.10 -0.04 1.64 2.04 1droA12 LEU 114 HB3 0.13 -0.01 -0.01 -0.04 1.64 1.72 1droA12 LEU 114 HG 0.39 0.18 -0.16 -0.04 1.64 2.00 1droA12 LEU 114 HD13 0.14 -0.00 -0.19 -0.04 0.93 0.82 1droA12 LEU 114 HD23 0.37 -0.06 -0.05 -0.04 0.89 1.12 1droA12 LYS 115 H 0.08 0.26 -0.32 -0.55 8.42 7.89 1droA12 LYS 115 HA 0.05 0.03 0.32 -0.75 4.32 3.97 1droA12 LYS 115 HB2 0.05 0.01 0.12 -0.04 1.87 2.01 1droA12 LYS 115 HB3 0.05 0.09 0.22 -0.04 1.79 2.10 1droA12 LYS 115 HG2 0.03 0.02 -0.19 -0.04 1.46 1.27 1droA12 LYS 115 HG3 0.03 0.00 -0.11 -0.04 1.46 1.34 1droA12 LYS 115 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1droA12 LYS 115 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 1droA12 LYS 115 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.91 1droA12 LYS 115 HE3 0.02 0.02 -0.07 -0.04 2.99 2.93 1droA12 ALA 116 H 0.03 0.39 -0.10 -0.55 8.40 8.17 1droA12 ALA 116 HA 0.01 0.13 0.56 -0.75 4.34 4.29 1droA12 ALA 116 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1droA12 GLN 117 H 0.04 0.06 -0.74 -0.55 8.47 7.29 1droA12 GLN 117 HA 0.03 0.06 0.39 -0.75 4.36 4.09 1droA12 GLN 117 HB2 0.08 0.07 0.32 -0.04 2.15 2.58 1droA12 GLN 117 HB3 0.09 -0.21 -0.03 -0.04 2.02 1.83 1droA12 GLN 117 HG2 0.07 -0.09 0.06 -0.04 2.40 2.40 1droA12 GLN 117 HG3 0.06 -0.22 -0.01 -0.04 2.39 2.18 1droA12 GLN 117 HE21 -0.03 0.01 -0.22 -0.04 6.97 6.69 1droA12 GLN 117 HE22 0.00 0.07 -0.11 -0.04 7.69 7.61 1droA12 SER 118 H 0.06 0.42 0.03 -0.55 8.46 8.42 1droA12 SER 118 HA 0.04 0.31 0.17 -0.75 4.49 4.26 1droA12 SER 118 HB2 0.01 -0.12 -0.14 -0.04 3.95 3.67 1droA12 SER 118 HB3 0.04 0.02 0.05 -0.04 3.93 3.99 1droA12 ASP 119 H 0.03 0.22 -0.72 -0.55 8.40 7.38 1droA12 ASP 119 HA 0.02 0.09 0.68 -0.75 4.63 4.65 1droA12 ASP 119 HB2 0.01 -0.05 0.05 -0.04 2.71 2.69 1droA12 ASP 119 HB3 0.01 0.08 -0.31 -0.04 2.70 2.44 1droA12 SER 120 H 0.01 0.18 0.16 -0.55 8.46 8.26 1droA12 SER 120 HA 0.01 0.18 0.73 -0.75 4.49 4.65 1droA12 SER 120 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1droA12 SER 120 HB3 0.01 0.11 -0.20 -0.04 3.93 3.81 1droA12 THR 121 H 0.01 0.27 0.16 -0.55 8.28 8.17 1droA12 THR 121 HA 0.01 0.04 0.67 -0.75 4.39 4.34 1droA12 THR 121 HB 0.01 0.02 -0.05 -0.04 4.32 4.25 1droA12 THR 121 HG23 0.01 0.03 -0.12 -0.04 1.22 1.09 1droA12 ALA 122 H 0.00 0.13 0.06 -0.55 8.40 8.05 1droA12 ALA 122 HA 0.00 0.20 0.43 -0.75 4.34 4.23 1droA12 ALA 122 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37