============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 12 1.040 1.171 2.118 -4.894 -99.200 -91.000 TRP6 12 1.020 1.544 2.703 -2.640 -99.200 -91.000 HIS 22 0.900 8.284 -0.193 9.602 -99.200 -91.000 TRP 31 1.040 -5.340 4.600 6.700 -99.200 -91.000 TRP6 31 1.020 -3.987 2.844 5.893 -99.200 -91.000 HIS 48 0.900 -0.146 -0.943 -3.977 -99.200 -91.000 TYR 49 0.840 -2.013 -2.549 4.857 -99.200 -91.000 PHE 51 1.000 -4.016 -5.547 -5.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dinA12 GLY 1 HA2 -0.01 -0.01 0.14 -0.51 4.01 3.62 2dinA12 GLY 1 HA3 -0.01 -0.03 0.13 -0.51 4.01 3.59 2dinA12 SER 2 H -0.01 0.14 0.07 -0.55 8.46 8.12 2dinA12 SER 2 HA -0.01 0.02 0.36 -0.75 4.49 4.10 2dinA12 SER 2 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.94 2dinA12 SER 2 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 2dinA12 SER 3 H -0.01 0.17 -0.26 -0.55 8.46 7.82 2dinA12 SER 3 HA -0.01 0.08 0.53 -0.75 4.49 4.34 2dinA12 SER 3 HB2 -0.01 -0.09 -0.12 -0.04 3.95 3.70 2dinA12 SER 3 HB3 -0.01 0.08 -0.07 -0.04 3.93 3.89 2dinA12 GLY 4 H -0.01 0.12 0.05 -0.55 8.43 8.04 2dinA12 GLY 4 HA2 -0.01 0.11 0.61 -0.51 4.01 4.22 2dinA12 GLY 4 HA3 -0.01 0.08 0.24 -0.51 4.01 3.81 2dinA12 SER 5 H -0.00 0.11 0.13 -0.55 8.46 8.16 2dinA12 SER 5 HA -0.00 0.10 0.42 -0.75 4.49 4.25 2dinA12 SER 5 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 2dinA12 SER 5 HB3 -0.00 -0.05 0.20 -0.04 3.93 4.04 2dinA12 SER 6 H -0.00 0.15 0.04 -0.55 8.46 8.10 2dinA12 SER 6 HA -0.00 0.15 0.75 -0.75 4.49 4.63 2dinA12 SER 6 HB2 -0.00 -0.01 -0.18 -0.04 3.95 3.73 2dinA12 SER 6 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2dinA12 GLY 7 H -0.00 0.13 -0.00 -0.55 8.43 8.01 2dinA12 GLY 7 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 2dinA12 GLY 7 HA3 -0.00 0.19 0.71 -0.51 4.01 4.40 2dinA12 LYS 8 H -0.00 0.15 0.05 -0.55 8.42 8.07 2dinA12 LYS 8 HA -0.00 0.22 0.94 -0.75 4.32 4.72 2dinA12 LYS 8 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.95 2dinA12 LYS 8 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 2dinA12 LYS 8 HG2 -0.01 0.08 -0.12 -0.04 1.46 1.38 2dinA12 LYS 8 HG3 -0.00 -0.15 -0.35 -0.04 1.46 0.92 2dinA12 LYS 8 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.64 2dinA12 LYS 8 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 2dinA12 LYS 8 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2dinA12 LYS 8 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2dinA12 LYS 9 H -0.00 0.24 0.06 -0.55 8.42 8.17 2dinA12 LYS 9 HA 0.01 0.19 0.91 -0.75 4.32 4.67 2dinA12 LYS 9 HB2 0.01 -0.01 0.00 -0.04 1.87 1.84 2dinA12 LYS 9 HB3 0.00 0.00 -0.09 -0.04 1.79 1.66 2dinA12 LYS 9 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 2dinA12 LYS 9 HG3 0.01 -0.03 -0.25 -0.04 1.46 1.14 2dinA12 LYS 9 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2dinA12 LYS 9 HD3 0.01 0.00 -0.07 -0.04 1.68 1.58 2dinA12 LYS 9 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2dinA12 LYS 9 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83 2dinA12 THR 10 H 0.04 0.18 0.06 -0.55 8.28 8.01 2dinA12 THR 10 HA -0.03 0.20 0.91 -0.75 4.39 4.72 2dinA12 THR 10 HB 0.08 -0.04 0.12 -0.04 4.32 4.44 2dinA12 THR 10 HG23 -0.19 0.02 -0.16 -0.04 1.22 0.85 2dinA12 GLU 11 H -0.01 0.20 0.04 -0.55 8.60 8.28 2dinA12 GLU 11 HA 0.15 0.10 0.73 -0.75 4.29 4.51 2dinA12 GLU 11 HB2 0.02 0.00 0.07 -0.04 2.09 2.15 2dinA12 GLU 11 HB3 0.08 0.08 0.01 -0.04 1.99 2.12 2dinA12 GLU 11 HG2 0.05 -0.00 -0.12 -0.04 2.34 2.23 2dinA12 GLU 11 HG3 0.02 -0.00 -0.06 -0.04 2.34 2.26 2dinA12 TRP 12 H 0.34 0.14 0.16 -0.55 7.97 8.07 2dinA12 TRP 12 HA -0.09 0.13 0.66 -0.75 4.62 4.56 2dinA12 TRP 12 HB2 -0.29 0.02 0.05 -0.04 3.23 2.97 2dinA12 TRP 12 HB3 -0.13 -0.02 -0.04 -0.04 3.23 3.01 2dinA12 TRP 12 HD1 -0.30 0.10 -0.04 -0.04 7.22 6.94 2dinA12 TRP 12 HE1 -0.15 -0.01 -0.06 -0.04 10.20 9.94 2dinA12 TRP 12 HE3 0.01 -0.09 -0.31 -0.04 7.59 7.16 2dinA12 TRP 12 HZ2 0.01 -0.14 -0.46 -0.04 7.44 6.80 2dinA12 TRP 12 HZ3 0.11 0.18 -0.06 -0.04 7.13 7.32 2dinA12 TRP 12 HH2 0.10 -0.05 -0.09 -0.04 7.19 7.10 2dinA12 SER 13 H 0.12 0.11 0.18 -0.55 8.46 8.32 2dinA12 SER 13 HA 0.12 0.30 0.92 -0.75 4.49 5.08 2dinA12 SER 13 HB2 0.02 0.15 -0.03 -0.04 3.95 4.06 2dinA12 SER 13 HB3 0.04 -0.13 0.08 -0.04 3.93 3.88 2dinA12 ARG 14 H 0.09 0.25 0.14 -0.55 8.46 8.39 2dinA12 ARG 14 HA 0.12 0.10 0.34 -0.75 4.34 4.15 2dinA12 ARG 14 HB2 0.07 0.08 0.15 -0.04 1.90 2.15 2dinA12 ARG 14 HB3 0.06 -0.03 0.13 -0.04 1.80 1.91 2dinA12 ARG 14 HG2 0.07 -0.02 0.04 -0.04 1.67 1.72 2dinA12 ARG 14 HG3 0.05 0.06 0.01 -0.04 1.67 1.75 2dinA12 ARG 14 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.12 2dinA12 ARG 14 HD3 0.06 -0.02 -0.67 -0.04 3.22 2.55 2dinA12 GLU 15 H 0.07 0.05 -0.35 -0.55 8.60 7.82 2dinA12 GLU 15 HA 0.07 0.10 0.42 -0.75 4.29 4.12 2dinA12 GLU 15 HB2 0.03 -0.08 0.10 -0.04 2.09 2.11 2dinA12 GLU 15 HB3 0.03 0.10 -0.02 -0.04 1.99 2.07 2dinA12 GLU 15 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 2dinA12 GLU 15 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 2dinA12 GLU 16 H 0.08 0.02 -0.02 -0.55 8.60 8.14 2dinA12 GLU 16 HA 0.11 0.10 0.35 -0.75 4.29 4.10 2dinA12 GLU 16 HB2 0.24 -0.13 0.19 -0.04 2.09 2.35 2dinA12 GLU 16 HB3 -0.02 0.04 0.03 -0.04 1.99 1.99 2dinA12 GLU 16 HG2 -0.27 0.13 0.06 -0.04 2.34 2.23 2dinA12 GLU 16 HG3 -0.07 -0.05 0.13 -0.04 2.34 2.30 2dinA12 GLU 17 H 0.30 0.49 -0.49 -0.55 8.60 8.35 2dinA12 GLU 17 HA 0.37 0.03 0.43 -0.75 4.29 4.36 2dinA12 GLU 17 HB2 0.19 0.10 0.12 -0.04 2.09 2.46 2dinA12 GLU 17 HB3 0.17 0.01 -0.03 -0.04 1.99 2.10 2dinA12 GLU 17 HG2 0.42 0.00 -0.10 -0.04 2.34 2.62 2dinA12 GLU 17 HG3 0.45 -0.03 -0.19 -0.04 2.34 2.52 2dinA12 GLU 18 H 0.15 0.63 0.16 -0.55 8.60 8.99 2dinA12 GLU 18 HA 0.10 -0.00 0.37 -0.75 4.29 4.01 2dinA12 GLU 18 HB2 0.08 0.04 0.23 -0.04 2.09 2.39 2dinA12 GLU 18 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 2dinA12 GLU 18 HG2 0.08 0.09 0.20 -0.04 2.34 2.67 2dinA12 GLU 18 HG3 0.06 -0.07 0.01 -0.04 2.34 2.29 2dinA12 LYS 19 H 0.13 0.57 -0.19 -0.55 8.42 8.37 2dinA12 LYS 19 HA 0.10 0.00 0.42 -0.75 4.32 4.09 2dinA12 LYS 19 HB2 0.08 -0.01 0.07 -0.04 1.87 1.97 2dinA12 LYS 19 HB3 0.08 0.03 0.07 -0.04 1.79 1.93 2dinA12 LYS 19 HG2 0.21 0.24 0.02 -0.04 1.46 1.89 2dinA12 LYS 19 HG3 0.14 -0.06 -0.19 -0.04 1.46 1.30 2dinA12 LYS 19 HD2 0.08 -0.06 -0.14 -0.04 1.69 1.52 2dinA12 LYS 19 HD3 0.09 -0.05 0.07 -0.04 1.68 1.75 2dinA12 LYS 19 HE2 0.02 0.15 0.13 -0.04 2.99 3.24 2dinA12 LYS 19 HE3 0.06 0.01 0.06 -0.04 2.99 3.08 2dinA12 LEU 20 H 0.24 0.40 -0.28 -0.55 8.37 8.18 2dinA12 LEU 20 HA 0.21 -0.06 0.47 -0.75 4.35 4.21 2dinA12 LEU 20 HB2 0.49 0.19 0.26 -0.04 1.64 2.54 2dinA12 LEU 20 HB3 0.26 0.07 0.29 -0.04 1.64 2.22 2dinA12 LEU 20 HG 0.23 -0.03 -0.14 -0.04 1.64 1.65 2dinA12 LEU 20 HD13 0.37 -0.03 0.04 -0.04 0.93 1.26 2dinA12 LEU 20 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.74 2dinA12 LEU 21 H 0.18 0.63 -0.02 -0.55 8.37 8.61 2dinA12 LEU 21 HA 0.18 -0.02 0.32 -0.75 4.35 4.08 2dinA12 LEU 21 HB2 0.13 0.15 0.09 -0.04 1.64 1.97 2dinA12 LEU 21 HB3 0.14 -0.01 -0.02 -0.04 1.64 1.71 2dinA12 LEU 21 HG 0.11 -0.02 -0.06 -0.04 1.64 1.63 2dinA12 LEU 21 HD13 0.15 -0.00 -0.03 -0.04 0.93 1.00 2dinA12 LEU 21 HD23 0.20 0.03 -0.07 -0.04 0.89 1.01 2dinA12 HIS 22 H 0.17 0.38 -0.41 -0.55 8.41 8.01 2dinA12 HIS 22 HA 0.00 0.04 0.42 -0.75 4.63 4.33 2dinA12 HIS 22 HB2 0.03 0.03 0.10 -0.04 3.26 3.38 2dinA12 HIS 22 HB3 0.02 0.11 0.19 -0.04 3.20 3.48 2dinA12 HIS 22 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 2dinA12 HIS 22 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2dinA12 LEU 23 H 0.08 0.63 0.04 -0.55 8.37 8.58 2dinA12 LEU 23 HA -0.15 0.01 0.43 -0.75 4.35 3.88 2dinA12 LEU 23 HB2 0.03 0.10 0.22 -0.04 1.64 1.95 2dinA12 LEU 23 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.44 2dinA12 LEU 23 HG 0.08 -0.01 0.04 -0.04 1.64 1.71 2dinA12 LEU 23 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.91 2dinA12 LEU 23 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2dinA12 ALA 24 H -0.14 0.64 0.05 -0.55 8.40 8.39 2dinA12 ALA 24 HA -0.65 -0.05 0.18 -0.75 4.34 3.08 2dinA12 ALA 24 HB3 -0.90 -0.01 -0.01 -0.04 1.41 0.45 2dinA12 LYS 25 H -0.20 0.33 -0.66 -0.55 8.42 7.34 2dinA12 LYS 25 HA -0.10 -0.02 0.43 -0.75 4.32 3.88 2dinA12 LYS 25 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.82 2dinA12 LYS 25 HB3 -0.09 0.23 0.17 -0.04 1.79 2.06 2dinA12 LYS 25 HG2 -0.06 -0.04 -0.07 -0.04 1.46 1.24 2dinA12 LYS 25 HG3 -0.02 -0.07 -0.02 -0.04 1.46 1.31 2dinA12 LYS 25 HD2 -0.17 0.12 0.01 -0.04 1.69 1.60 2dinA12 LYS 25 HD3 -0.14 0.01 -0.51 -0.04 1.68 1.00 2dinA12 LYS 25 HE2 -0.08 -0.04 -0.04 -0.04 2.99 2.80 2dinA12 LYS 25 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 2dinA12 LEU 26 H -0.24 0.46 -0.01 -0.55 8.37 8.03 2dinA12 LEU 26 HA -0.17 -0.04 0.43 -0.75 4.35 3.82 2dinA12 LEU 26 HB2 -0.22 0.01 0.26 -0.04 1.64 1.64 2dinA12 LEU 26 HB3 -0.17 -0.10 0.02 -0.04 1.64 1.35 2dinA12 LEU 26 HG -0.48 0.17 0.12 -0.04 1.64 1.40 2dinA12 LEU 26 HD13 -0.50 -0.05 -0.28 -0.04 0.93 0.06 2dinA12 LEU 26 HD23 -0.19 -0.03 0.01 -0.04 0.89 0.64 2dinA12 MET 27 H -0.26 0.67 -0.17 -0.55 8.47 8.16 2dinA12 MET 27 HA -0.20 0.20 0.83 -0.75 4.52 4.59 2dinA12 MET 27 HB2 -0.24 -0.07 0.09 -0.04 2.15 1.89 2dinA12 MET 27 HB3 -0.19 -0.08 0.00 -0.04 2.03 1.71 2dinA12 MET 27 HG2 -0.12 0.15 -0.23 -0.04 2.63 2.38 2dinA12 MET 27 HG3 -0.15 -0.03 -0.33 -0.04 2.56 2.01 2dinA12 MET 27 HE3 -0.08 -0.00 -0.07 -0.04 2.10 1.91 2dinA12 PRO 28 HA -0.81 0.13 0.49 -0.51 4.44 3.74 2dinA12 PRO 28 HB2 -0.06 -0.07 0.03 -0.04 2.28 2.14 2dinA12 PRO 28 HB3 -0.13 0.15 0.14 -0.04 2.02 2.13 2dinA12 PRO 28 HG2 -0.11 -0.07 0.03 -0.04 2.03 1.83 2dinA12 PRO 28 HG3 -0.08 0.08 0.06 -0.04 2.03 2.05 2dinA12 PRO 28 HD2 -0.17 0.04 0.12 -0.04 3.68 3.63 2dinA12 PRO 28 HD3 -0.19 0.48 -0.23 -0.04 3.65 3.68 2dinA12 THR 29 H -0.29 0.18 -0.39 -0.55 8.28 7.23 2dinA12 THR 29 HA -0.13 0.19 0.87 -0.75 4.39 4.57 2dinA12 THR 29 HB -0.02 -0.01 0.19 -0.04 4.32 4.44 2dinA12 THR 29 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.13 2dinA12 GLN 30 H -0.63 0.43 -0.46 -0.55 8.47 7.27 2dinA12 GLN 30 HA -0.09 0.19 0.80 -0.75 4.36 4.51 2dinA12 GLN 30 HB2 -0.22 0.15 0.05 -0.04 2.15 2.09 2dinA12 GLN 30 HB3 -0.10 -0.08 0.18 -0.04 2.02 1.98 2dinA12 GLN 30 HG2 -0.14 -0.07 -0.38 -0.04 2.40 1.76 2dinA12 GLN 30 HG3 -0.10 0.05 -0.05 -0.04 2.39 2.25 2dinA12 GLN 30 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 2dinA12 GLN 30 HE22 -0.04 -0.07 0.03 -0.04 7.69 7.57 2dinA12 TRP 31 H -0.23 0.27 -0.12 -0.55 7.97 7.34 2dinA12 TRP 31 HA 0.01 0.13 0.40 -0.75 4.62 4.40 2dinA12 TRP 31 HB2 0.02 -0.01 0.06 -0.04 3.23 3.26 2dinA12 TRP 31 HB3 0.04 -0.01 0.11 -0.04 3.23 3.32 2dinA12 TRP 31 HD1 0.02 -0.04 0.02 -0.04 7.22 7.18 2dinA12 TRP 31 HE1 0.03 0.06 0.14 -0.04 10.20 10.39 2dinA12 TRP 31 HE3 0.02 -0.10 -0.01 -0.04 7.59 7.46 2dinA12 TRP 31 HZ2 0.07 0.04 0.09 -0.04 7.44 7.60 2dinA12 TRP 31 HZ3 -0.11 0.00 -0.15 -0.04 7.13 6.83 2dinA12 TRP 31 HH2 -0.13 0.01 0.01 -0.04 7.19 7.04 2dinA12 ARG 32 H 0.17 0.15 -0.26 -0.55 8.46 7.97 2dinA12 ARG 32 HA 0.12 0.00 0.40 -0.75 4.34 4.11 2dinA12 ARG 32 HB2 0.07 0.02 0.02 -0.04 1.90 1.96 2dinA12 ARG 32 HB3 0.06 0.08 0.02 -0.04 1.80 1.92 2dinA12 ARG 32 HG2 0.12 -0.09 0.03 -0.04 1.67 1.69 2dinA12 ARG 32 HG3 0.07 0.07 0.02 -0.04 1.67 1.80 2dinA12 ARG 32 HD2 0.07 -0.05 0.09 -0.04 3.22 3.30 2dinA12 ARG 32 HD3 0.06 -0.01 0.03 -0.04 3.22 3.27 2dinA12 THR 33 H 0.04 0.31 -0.60 -0.55 8.28 7.48 2dinA12 THR 33 HA 0.02 0.17 0.77 -0.75 4.39 4.61 2dinA12 THR 33 HB -0.04 0.13 0.11 -0.04 4.32 4.49 2dinA12 THR 33 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 2dinA12 ILE 34 H 0.03 0.41 0.11 -0.55 8.25 8.25 2dinA12 ILE 34 HA 0.03 0.09 0.41 -0.75 4.18 3.96 2dinA12 ILE 34 HB 0.15 -0.03 0.04 -0.04 1.89 2.02 2dinA12 ILE 34 HG12 -0.10 -0.02 -0.08 -0.04 1.49 1.25 2dinA12 ILE 34 HG13 -0.12 0.10 -0.01 -0.04 1.21 1.14 2dinA12 ILE 34 HG23 0.11 -0.02 -0.04 -0.04 0.93 0.94 2dinA12 ILE 34 HD13 -0.45 -0.01 -0.28 -0.04 0.88 0.09 2dinA12 ALA 35 H 0.13 0.40 -0.33 -0.55 8.40 8.04 2dinA12 ALA 35 HA 0.14 -0.02 0.25 -0.75 4.34 3.95 2dinA12 ALA 35 HB3 0.11 -0.04 0.01 -0.04 1.41 1.44 2dinA12 PRO 36 HA 0.02 0.08 0.36 -0.51 4.44 4.40 2dinA12 PRO 36 HB2 0.02 0.03 0.00 -0.04 2.28 2.29 2dinA12 PRO 36 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2dinA12 PRO 36 HG2 0.03 0.22 0.07 -0.04 2.03 2.30 2dinA12 PRO 36 HG3 0.03 0.06 0.14 -0.04 2.03 2.22 2dinA12 PRO 36 HD2 0.06 -0.14 -0.63 -0.04 3.68 2.93 2dinA12 PRO 36 HD3 0.06 0.09 0.06 -0.04 3.65 3.82 2dinA12 ILE 37 H 0.04 0.14 -0.79 -0.55 8.25 7.09 2dinA12 ILE 37 HA 0.02 0.12 0.62 -0.75 4.18 4.18 2dinA12 ILE 37 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 2dinA12 ILE 37 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.39 2dinA12 ILE 37 HG13 0.02 0.13 -0.02 -0.04 1.21 1.30 2dinA12 ILE 37 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.89 2dinA12 ILE 37 HD13 0.00 -0.04 -0.17 -0.04 0.88 0.63 2dinA12 ILE 38 H 0.05 0.28 -0.19 -0.55 8.25 7.84 2dinA12 ILE 38 HA 0.04 0.15 0.85 -0.75 4.18 4.46 2dinA12 ILE 38 HB 0.11 0.03 0.16 -0.04 1.89 2.15 2dinA12 ILE 38 HG12 0.11 0.00 -0.10 -0.04 1.49 1.46 2dinA12 ILE 38 HG13 0.11 0.16 -0.01 -0.04 1.21 1.43 2dinA12 ILE 38 HG23 0.05 -0.03 0.00 -0.04 0.93 0.91 2dinA12 ILE 38 HD13 0.26 -0.04 -0.06 -0.04 0.88 0.99 2dinA12 GLY 39 H 0.01 0.69 0.15 -0.55 8.43 8.74 2dinA12 GLY 39 HA2 -0.04 0.02 0.30 -0.51 4.01 3.79 2dinA12 GLY 39 HA3 -0.09 0.15 0.87 -0.51 4.01 4.44 2dinA12 ARG 40 H -0.07 0.05 -0.10 -0.55 8.46 7.79 2dinA12 ARG 40 HA -0.08 0.18 0.65 -0.75 4.34 4.33 2dinA12 ARG 40 HB2 -0.11 0.03 0.00 -0.04 1.90 1.78 2dinA12 ARG 40 HB3 0.11 -0.13 0.08 -0.04 1.80 1.82 2dinA12 ARG 40 HG2 -0.43 -0.01 -0.07 -0.04 1.67 1.12 2dinA12 ARG 40 HG3 -0.26 0.05 -0.03 -0.04 1.67 1.40 2dinA12 ARG 40 HD2 -0.94 0.01 -0.11 -0.04 3.22 2.15 2dinA12 ARG 40 HD3 -1.27 -0.00 -0.11 -0.04 3.22 1.80 2dinA12 THR 41 H 0.06 0.09 0.15 -0.55 8.28 8.03 2dinA12 THR 41 HA 0.06 0.26 0.65 -0.75 4.39 4.61 2dinA12 THR 41 HB 0.05 -0.04 0.13 -0.04 4.32 4.42 2dinA12 THR 41 HG23 0.02 0.06 0.01 -0.04 1.22 1.26 2dinA12 ALA 42 H 0.09 0.25 0.14 -0.55 8.40 8.34 2dinA12 ALA 42 HA 0.23 0.15 0.31 -0.75 4.34 4.28 2dinA12 ALA 42 HB3 0.15 0.02 -0.13 -0.04 1.41 1.40 2dinA12 ALA 43 H 0.03 0.09 -0.24 -0.55 8.40 7.74 2dinA12 ALA 43 HA -0.13 0.12 0.42 -0.75 4.34 4.00 2dinA12 ALA 43 HB3 -0.02 0.04 0.02 -0.04 1.41 1.42 2dinA12 GLN 44 H 0.08 0.03 -0.24 -0.55 8.47 7.79 2dinA12 GLN 44 HA 0.15 0.08 0.40 -0.75 4.36 4.24 2dinA12 GLN 44 HB2 0.20 -0.06 0.19 -0.04 2.15 2.44 2dinA12 GLN 44 HB3 0.49 0.06 -0.02 -0.04 2.02 2.52 2dinA12 GLN 44 HG2 0.17 0.08 0.04 -0.04 2.40 2.65 2dinA12 GLN 44 HG3 0.09 -0.05 0.04 -0.04 2.39 2.43 2dinA12 GLN 44 HE21 0.01 0.11 0.03 -0.04 6.97 7.08 2dinA12 GLN 44 HE22 0.04 -0.02 0.04 -0.04 7.69 7.71 2dinA12 CYS 45 H 0.24 0.65 -0.18 -0.55 8.50 8.67 2dinA12 CYS 45 HA 0.42 0.04 0.37 -0.75 4.58 4.66 2dinA12 CYS 45 HB2 0.35 0.04 0.05 -0.04 2.97 3.36 2dinA12 CYS 45 HB3 0.46 0.02 -0.06 -0.04 2.97 3.35 2dinA12 LEU 46 H -0.23 0.56 -0.08 -0.55 8.37 8.07 2dinA12 LEU 46 HA -0.93 0.03 0.43 -0.75 4.35 3.13 2dinA12 LEU 46 HB2 -2.41 -0.02 0.14 -0.04 1.64 -0.70 2dinA12 LEU 46 HB3 -0.67 0.06 0.22 -0.04 1.64 1.21 2dinA12 LEU 46 HG -0.40 0.03 -0.31 -0.04 1.64 0.92 2dinA12 LEU 46 HD13 -0.54 -0.01 0.04 -0.04 0.93 0.38 2dinA12 LEU 46 HD23 -0.46 -0.01 -0.01 -0.04 0.89 0.37 2dinA12 GLU 47 H -0.17 0.65 -0.07 -0.55 8.60 8.46 2dinA12 GLU 47 HA -0.11 0.00 0.37 -0.75 4.29 3.79 2dinA12 GLU 47 HB2 -0.07 0.14 0.16 -0.04 2.09 2.28 2dinA12 GLU 47 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.03 2dinA12 GLU 47 HG2 -0.04 -0.03 -0.02 -0.04 2.34 2.21 2dinA12 GLU 47 HG3 -0.07 -0.01 -0.06 -0.04 2.34 2.16 2dinA12 HIS 48 H -0.07 0.57 -0.15 -0.55 8.41 8.22 2dinA12 HIS 48 HA -0.24 0.00 0.40 -0.75 4.63 4.04 2dinA12 HIS 48 HB2 -0.87 0.06 0.14 -0.04 3.26 2.55 2dinA12 HIS 48 HB3 -1.14 0.03 0.14 -0.04 3.20 2.18 2dinA12 HIS 48 HD2 -1.00 0.02 -0.14 -0.04 6.97 5.81 2dinA12 HIS 48 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2dinA12 TYR 49 H -0.04 0.69 -0.04 -0.55 8.29 8.35 2dinA12 TYR 49 HA -0.13 -0.04 0.33 -0.75 4.56 3.96 2dinA12 TYR 49 HB2 0.13 -0.01 0.09 -0.04 3.06 3.23 2dinA12 TYR 49 HB3 0.02 0.06 0.24 -0.04 2.98 3.25 2dinA12 TYR 49 HD2 0.19 -0.03 -0.03 -0.04 7.15 7.24 2dinA12 TYR 49 HE2 0.14 0.02 -0.06 -0.04 6.85 6.91 2dinA12 GLU 50 H -0.02 0.59 -0.01 -0.55 8.60 8.62 2dinA12 GLU 50 HA -0.39 -0.02 0.37 -0.75 4.29 3.49 2dinA12 GLU 50 HB2 -0.09 0.15 0.14 -0.04 2.09 2.26 2dinA12 GLU 50 HB3 -0.09 -0.05 0.01 -0.04 1.99 1.82 2dinA12 GLU 50 HG2 0.06 -0.01 0.12 -0.04 2.34 2.46 2dinA12 GLU 50 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 2dinA12 PHE 51 H -0.05 0.48 -0.32 -0.55 8.34 7.90 2dinA12 PHE 51 HA -0.16 -0.05 0.40 -0.75 4.62 4.05 2dinA12 PHE 51 HB2 -0.16 -0.03 0.14 -0.04 3.15 3.06 2dinA12 PHE 51 HB3 -0.32 0.24 0.25 -0.04 3.06 3.19 2dinA12 PHE 51 HD2 -0.29 0.02 0.00 -0.04 7.28 6.97 2dinA12 PHE 51 HE2 -0.08 -0.02 -0.02 -0.04 7.38 7.22 2dinA12 PHE 51 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.22 2dinA12 LEU 52 H -0.31 0.67 -0.15 -0.55 8.37 8.04 2dinA12 LEU 52 HA -0.53 -0.04 0.43 -0.75 4.35 3.46 2dinA12 LEU 52 HB2 -0.27 0.18 0.20 -0.04 1.64 1.71 2dinA12 LEU 52 HB3 -0.19 -0.08 0.01 -0.04 1.64 1.34 2dinA12 LEU 52 HG -0.52 0.29 -0.01 -0.04 1.64 1.36 2dinA12 LEU 52 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.72 2dinA12 LEU 52 HD23 -0.23 -0.04 -0.04 -0.04 0.89 0.54 2dinA12 LEU 53 H -0.39 0.46 -0.04 -0.55 8.37 7.85 2dinA12 LEU 53 HA -0.19 0.02 0.36 -0.75 4.35 3.78 2dinA12 LEU 53 HB2 -0.27 0.20 0.21 -0.04 1.64 1.74 2dinA12 LEU 53 HB3 -0.17 -0.02 0.01 -0.04 1.64 1.41 2dinA12 LEU 53 HG -0.32 -0.02 0.01 -0.04 1.64 1.28 2dinA12 LEU 53 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.78 2dinA12 LEU 53 HD23 -1.05 0.00 -0.07 -0.04 0.89 -0.27 2dinA12 ASP 54 H -0.25 0.42 -0.17 -0.55 8.40 7.85 2dinA12 ASP 54 HA -0.13 0.03 0.47 -0.75 4.63 4.25 2dinA12 ASP 54 HB2 -0.12 0.02 0.11 -0.04 2.71 2.68 2dinA12 ASP 54 HB3 -0.19 0.08 0.10 -0.04 2.70 2.65 2dinA12 LYS 55 H -0.49 0.64 -0.03 -0.55 8.42 7.99 2dinA12 LYS 55 HA -0.29 -0.05 0.40 -0.75 4.32 3.62 2dinA12 LYS 55 HB2 -1.19 0.11 0.16 -0.04 1.87 0.90 2dinA12 LYS 55 HB3 -0.48 0.07 0.17 -0.04 1.79 1.52 2dinA12 LYS 55 HG2 -0.20 0.00 -0.10 -0.04 1.46 1.12 2dinA12 LYS 55 HG3 -0.25 -0.05 0.06 -0.04 1.46 1.18 2dinA12 LYS 55 HD2 -0.15 -0.03 -0.02 -0.04 1.69 1.46 2dinA12 LYS 55 HD3 -0.34 0.00 -0.03 -0.04 1.68 1.27 2dinA12 LYS 55 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 2dinA12 LYS 55 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 2dinA12 ALA 56 H -0.23 0.70 -0.20 -0.55 8.40 8.13 2dinA12 ALA 56 HA -0.10 -0.01 0.45 -0.75 4.34 3.93 2dinA12 ALA 56 HB3 -0.10 0.02 0.05 -0.04 1.41 1.34 2dinA12 ALA 57 H -0.12 0.37 -0.15 -0.55 8.40 7.95 2dinA12 ALA 57 HA -0.06 0.04 0.39 -0.75 4.34 3.96 2dinA12 ALA 57 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 2dinA12 GLN 58 H -0.09 0.67 -0.03 -0.55 8.47 8.47 2dinA12 GLN 58 HA -0.04 -0.03 0.36 -0.75 4.36 3.89 2dinA12 GLN 58 HB2 -0.04 -0.10 -0.00 -0.04 2.15 1.97 2dinA12 GLN 58 HB3 -0.06 -0.05 0.07 -0.04 2.02 1.94 2dinA12 GLN 58 HG2 -0.12 0.22 0.23 -0.04 2.40 2.69 2dinA12 GLN 58 HG3 -0.07 0.03 0.04 -0.04 2.39 2.34 2dinA12 GLN 58 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 2dinA12 GLN 58 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 2dinA12 ARG 59 H -0.07 0.41 -0.25 -0.55 8.46 7.99 2dinA12 ARG 59 HA -0.03 -0.17 0.35 -0.75 4.34 3.72 2dinA12 ARG 59 HB2 -0.06 0.01 0.15 -0.04 1.90 1.96 2dinA12 ARG 59 HB3 -0.05 0.24 0.13 -0.04 1.80 2.08 2dinA12 ARG 59 HG2 -0.02 0.27 -0.28 -0.04 1.67 1.59 2dinA12 ARG 59 HG3 -0.02 -0.14 0.02 -0.04 1.67 1.48 2dinA12 ARG 59 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 2dinA12 ARG 59 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.07 2dinA12 ASP 60 H -0.02 -0.03 0.19 -0.55 8.40 7.99 2dinA12 ASP 60 HA -0.02 0.05 0.44 -0.75 4.63 4.34 2dinA12 ASP 60 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.72 2dinA12 ASP 60 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.81 2dinA12 SER 61 H -0.01 0.07 0.19 -0.55 8.46 8.16 2dinA12 SER 61 HA -0.01 -0.02 0.33 -0.75 4.49 4.03 2dinA12 SER 61 HB2 -0.01 -0.10 -0.08 -0.04 3.95 3.72 2dinA12 SER 61 HB3 -0.01 0.14 0.03 -0.04 3.93 4.05 2dinA12 GLY 62 H -0.02 0.08 -0.16 -0.55 8.43 7.78 2dinA12 GLY 62 HA2 -0.02 0.04 0.33 -0.51 4.01 3.84 2dinA12 GLY 62 HA3 -0.03 0.18 0.26 -0.51 4.01 3.91 2dinA12 PRO 63 HA -0.01 0.01 0.46 -0.51 4.44 4.38 2dinA12 PRO 63 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.20 2dinA12 PRO 63 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2dinA12 PRO 63 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 2dinA12 PRO 63 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.03 2dinA12 PRO 63 HD2 -0.03 0.19 0.19 -0.04 3.68 3.98 2dinA12 PRO 63 HD3 -0.02 0.15 0.19 -0.04 3.65 3.94 2dinA12 SER 64 H -0.01 0.09 0.17 -0.55 8.46 8.17 2dinA12 SER 64 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 2dinA12 SER 64 HB2 -0.00 -0.08 -0.13 -0.04 3.95 3.69 2dinA12 SER 64 HB3 -0.01 0.28 0.16 -0.04 3.93 4.31 2dinA12 SER 65 H -0.01 0.12 -0.02 -0.55 8.46 8.01 2dinA12 SER 65 HA -0.01 0.15 0.80 -0.75 4.49 4.68 2dinA12 SER 65 HB2 -0.02 0.35 -0.14 -0.04 3.95 4.11 2dinA12 SER 65 HB3 -0.01 -0.12 -0.06 -0.04 3.93 3.69 2dinA12 GLY 66 H -0.01 0.19 0.03 -0.55 8.43 8.10 2dinA12 GLY 66 HA2 -0.01 0.24 0.71 -0.51 4.01 4.44 2dinA12 GLY 66 HA3 -0.01 0.03 0.16 -0.51 4.01 3.69