============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 21 1.000 1.058 8.775 2.658 -99.200 -91.000 HIS 24 0.900 0.199 7.401 -8.682 -99.200 -91.000 TRP 44 1.040 4.789 -1.768 1.255 -99.200 -91.000 TRP6 44 1.020 4.803 -0.207 -0.514 -99.200 -91.000 HIS 46 0.900 5.946 6.965 7.642 -99.200 -91.000 HIS 48 0.900 8.230 -0.964 -0.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crnA9 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 2crnA9 GLY 1 HA3 -0.00 -0.08 0.24 -0.51 4.01 3.66 2crnA9 SER 2 H -0.00 0.20 0.15 -0.55 8.46 8.26 2crnA9 SER 2 HA -0.00 0.11 0.74 -0.75 4.49 4.58 2crnA9 SER 2 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 2crnA9 SER 2 HB3 -0.00 0.04 -0.13 -0.04 3.93 3.79 2crnA9 SER 3 H -0.01 0.11 0.17 -0.55 8.46 8.20 2crnA9 SER 3 HA -0.01 0.20 0.93 -0.75 4.49 4.86 2crnA9 SER 3 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.95 2crnA9 SER 3 HB3 -0.01 0.03 0.00 -0.04 3.93 3.92 2crnA9 GLY 4 H -0.01 0.07 0.12 -0.55 8.43 8.06 2crnA9 GLY 4 HA2 -0.01 -0.00 0.39 -0.51 4.01 3.88 2crnA9 GLY 4 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 2crnA9 SER 5 H -0.01 0.18 0.13 -0.55 8.46 8.21 2crnA9 SER 5 HA -0.01 0.12 0.76 -0.75 4.49 4.61 2crnA9 SER 5 HB2 -0.01 0.09 0.00 -0.04 3.95 3.99 2crnA9 SER 5 HB3 -0.01 0.05 -0.14 -0.04 3.93 3.78 2crnA9 SER 6 H -0.01 0.11 0.12 -0.55 8.46 8.14 2crnA9 SER 6 HA -0.01 0.05 0.55 -0.75 4.49 4.32 2crnA9 SER 6 HB2 -0.01 0.00 0.09 -0.04 3.95 4.00 2crnA9 SER 6 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2crnA9 GLY 7 H -0.01 0.04 0.16 -0.55 8.43 8.08 2crnA9 GLY 7 HA2 -0.01 0.00 0.36 -0.51 4.01 3.86 2crnA9 GLY 7 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 2crnA9 SER 8 H -0.01 0.16 0.11 -0.55 8.46 8.18 2crnA9 SER 8 HA -0.01 0.09 0.49 -0.75 4.49 4.30 2crnA9 SER 8 HB2 -0.02 -0.02 0.00 -0.04 3.95 3.88 2crnA9 SER 8 HB3 -0.01 0.23 -0.11 -0.04 3.93 4.00 2crnA9 SER 9 H -0.01 0.16 0.13 -0.55 8.46 8.19 2crnA9 SER 9 HA -0.01 0.22 0.84 -0.75 4.49 4.79 2crnA9 SER 9 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2crnA9 SER 9 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 2crnA9 PRO 10 HA -0.01 -0.05 0.44 -0.51 4.44 4.31 2crnA9 PRO 10 HB2 -0.00 0.02 0.09 -0.04 2.28 2.35 2crnA9 PRO 10 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2crnA9 PRO 10 HG2 -0.00 0.05 0.17 -0.04 2.03 2.21 2crnA9 PRO 10 HG3 -0.00 0.08 0.11 -0.04 2.03 2.16 2crnA9 PRO 10 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 2crnA9 PRO 10 HD3 -0.01 0.19 0.21 -0.04 3.65 4.01 2crnA9 SER 11 H -0.01 0.07 0.32 -0.55 8.46 8.29 2crnA9 SER 11 HA -0.00 0.27 0.94 -0.75 4.49 4.94 2crnA9 SER 11 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2crnA9 SER 11 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 2crnA9 LEU 12 H -0.02 0.15 0.21 -0.55 8.37 8.17 2crnA9 LEU 12 HA -0.01 0.14 0.55 -0.75 4.35 4.28 2crnA9 LEU 12 HB2 -0.03 -0.00 0.07 -0.04 1.64 1.64 2crnA9 LEU 12 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.57 2crnA9 LEU 12 HG -0.02 -0.05 0.03 -0.04 1.64 1.56 2crnA9 LEU 12 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 2crnA9 LEU 12 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.65 2crnA9 LEU 13 H -0.01 -0.00 -0.02 -0.55 8.37 7.79 2crnA9 LEU 13 HA -0.00 0.14 0.40 -0.75 4.35 4.13 2crnA9 LEU 13 HB2 -0.01 -0.07 0.02 -0.04 1.64 1.54 2crnA9 LEU 13 HB3 -0.01 0.09 -0.09 -0.04 1.64 1.59 2crnA9 LEU 13 HG -0.03 0.04 -0.05 -0.04 1.64 1.57 2crnA9 LEU 13 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.79 2crnA9 LEU 13 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 2crnA9 GLU 14 H 0.00 -0.04 -0.55 -0.55 8.60 7.47 2crnA9 GLU 14 HA 0.01 0.05 0.24 -0.75 4.29 3.84 2crnA9 GLU 14 HB2 0.01 0.20 -0.06 -0.04 2.09 2.20 2crnA9 GLU 14 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 2crnA9 GLU 14 HG2 0.00 -0.15 -0.13 -0.04 2.34 2.01 2crnA9 GLU 14 HG3 0.00 0.18 -0.00 -0.04 2.34 2.48 2crnA9 PRO 15 HA 0.04 0.10 0.43 -0.51 4.44 4.51 2crnA9 PRO 15 HB2 0.04 -0.00 -0.04 -0.04 2.28 2.24 2crnA9 PRO 15 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2crnA9 PRO 15 HG2 0.01 0.19 0.12 -0.04 2.03 2.31 2crnA9 PRO 15 HG3 0.01 -0.01 0.12 -0.04 2.03 2.11 2crnA9 PRO 15 HD2 0.01 -0.13 -0.80 -0.04 3.68 2.71 2crnA9 PRO 15 HD3 0.01 0.23 0.06 -0.04 3.65 3.91 2crnA9 LEU 16 H 0.04 0.31 -0.21 -0.55 8.37 7.96 2crnA9 LEU 16 HA 0.17 0.04 0.45 -0.75 4.35 4.26 2crnA9 LEU 16 HB2 0.02 -0.00 0.11 -0.04 1.64 1.72 2crnA9 LEU 16 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 2crnA9 LEU 16 HG -0.01 0.17 0.13 -0.04 1.64 1.89 2crnA9 LEU 16 HD13 -0.06 -0.05 -0.01 -0.04 0.93 0.76 2crnA9 LEU 16 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.75 2crnA9 LEU 17 H 0.07 0.31 -0.56 -0.55 8.37 7.64 2crnA9 LEU 17 HA 0.08 0.47 0.79 -0.75 4.35 4.93 2crnA9 LEU 17 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 2crnA9 LEU 17 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.48 2crnA9 LEU 17 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 2crnA9 LEU 17 HD13 -0.00 -0.06 -0.22 -0.04 0.93 0.60 2crnA9 LEU 17 HD23 -0.00 0.03 -0.17 -0.04 0.89 0.71 2crnA9 ALA 18 H 0.05 0.58 0.13 -0.55 8.40 8.60 2crnA9 ALA 18 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2crnA9 ALA 18 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2crnA9 MET 19 H 0.10 0.15 -0.66 -0.55 8.47 7.51 2crnA9 MET 19 HA 0.02 0.08 0.50 -0.75 4.52 4.36 2crnA9 MET 19 HB2 0.41 0.01 0.01 -0.04 2.15 2.54 2crnA9 MET 19 HB3 0.20 -0.04 0.02 -0.04 2.03 2.17 2crnA9 MET 19 HG2 0.12 0.02 0.03 -0.04 2.63 2.77 2crnA9 MET 19 HG3 0.25 -0.08 -0.02 -0.04 2.56 2.67 2crnA9 MET 19 HE3 0.20 -0.02 -0.04 -0.04 2.10 2.20 2crnA9 GLY 20 H -0.03 0.33 -0.41 -0.55 8.43 7.78 2crnA9 GLY 20 HA2 -0.11 0.02 0.24 -0.51 4.01 3.65 2crnA9 GLY 20 HA3 -0.30 0.15 0.80 -0.51 4.01 4.16 2crnA9 PHE 21 H -0.33 0.04 -0.06 -0.55 8.34 7.44 2crnA9 PHE 21 HA 0.03 0.02 0.49 -0.75 4.62 4.41 2crnA9 PHE 21 HB2 0.03 0.27 0.20 -0.04 3.15 3.61 2crnA9 PHE 21 HB3 0.06 -0.12 0.08 -0.04 3.06 3.04 2crnA9 PHE 21 HD2 0.04 0.06 0.03 -0.04 7.28 7.37 2crnA9 PHE 21 HE2 0.00 0.00 -0.06 -0.04 7.38 7.28 2crnA9 PHE 21 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 2crnA9 PRO 22 HA -0.03 0.18 0.42 -0.51 4.44 4.50 2crnA9 PRO 22 HB2 -0.51 -0.26 0.22 -0.04 2.28 1.69 2crnA9 PRO 22 HB3 0.04 0.14 0.20 -0.04 2.02 2.35 2crnA9 PRO 22 HG2 0.26 -0.22 0.04 -0.04 2.03 2.08 2crnA9 PRO 22 HG3 0.30 0.14 0.16 -0.04 2.03 2.59 2crnA9 PRO 22 HD2 0.26 0.06 0.23 -0.04 3.68 4.19 2crnA9 PRO 22 HD3 0.13 0.24 0.27 -0.04 3.65 4.25 2crnA9 VAL 23 H -0.41 0.14 0.17 -0.55 8.24 7.60 2crnA9 VAL 23 HA -0.07 0.20 0.66 -0.75 4.13 4.17 2crnA9 VAL 23 HB -0.23 -0.03 0.18 -0.04 2.12 2.00 2crnA9 VAL 23 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.74 2crnA9 VAL 23 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.85 2crnA9 HIS 24 H -0.73 0.13 0.13 -0.55 8.41 7.39 2crnA9 HIS 24 HA 0.00 0.09 0.35 -0.75 4.63 4.32 2crnA9 HIS 24 HB2 0.03 0.11 -0.01 -0.04 3.26 3.35 2crnA9 HIS 24 HB3 0.02 0.05 0.12 -0.04 3.20 3.34 2crnA9 HIS 24 HD2 0.06 -0.00 0.01 -0.04 6.97 6.99 2crnA9 HIS 24 HE1 0.02 0.05 0.05 -0.04 7.75 7.83 2crnA9 THR 25 H 0.22 -0.01 -0.53 -0.55 8.28 7.41 2crnA9 THR 25 HA 0.18 0.16 0.50 -0.75 4.39 4.48 2crnA9 THR 25 HB 0.21 -0.03 0.00 -0.04 4.32 4.47 2crnA9 THR 25 HG23 0.24 0.02 -0.09 -0.04 1.22 1.35 2crnA9 ALA 26 H 0.06 0.27 -0.27 -0.55 8.40 7.91 2crnA9 ALA 26 HA -0.05 0.01 0.31 -0.75 4.34 3.85 2crnA9 ALA 26 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2crnA9 LEU 27 H -0.03 0.56 -0.55 -0.55 8.37 7.80 2crnA9 LEU 27 HA -0.10 -0.03 0.43 -0.75 4.35 3.90 2crnA9 LEU 27 HB2 -0.03 0.14 0.05 -0.04 1.64 1.76 2crnA9 LEU 27 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 2crnA9 LEU 27 HG -0.04 0.07 -0.04 -0.04 1.64 1.58 2crnA9 LEU 27 HD13 -0.02 -0.04 -0.30 -0.04 0.93 0.53 2crnA9 LEU 27 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2crnA9 LYS 28 H -0.10 0.40 -0.12 -0.55 8.42 8.04 2crnA9 LYS 28 HA -0.28 0.01 0.39 -0.75 4.32 3.69 2crnA9 LYS 28 HB2 -0.08 0.16 0.29 -0.04 1.87 2.20 2crnA9 LYS 28 HB3 -0.42 -0.00 -0.01 -0.04 1.79 1.32 2crnA9 LYS 28 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 2crnA9 LYS 28 HG3 -0.01 0.06 0.13 -0.04 1.46 1.60 2crnA9 LYS 28 HD2 0.26 0.02 0.03 -0.04 1.69 1.96 2crnA9 LYS 28 HD3 0.11 -0.02 0.01 -0.04 1.68 1.74 2crnA9 LYS 28 HE2 0.13 0.13 -0.04 -0.04 2.99 3.16 2crnA9 LYS 28 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.05 2crnA9 ALA 29 H -0.47 0.50 -0.15 -0.55 8.40 7.74 2crnA9 ALA 29 HA -2.07 0.07 0.39 -0.75 4.34 1.98 2crnA9 ALA 29 HB3 -0.03 0.04 0.09 -0.04 1.41 1.46 2crnA9 LEU 30 H -0.29 0.46 -0.27 -0.55 8.37 7.73 2crnA9 LEU 30 HA -0.17 -0.06 0.42 -0.75 4.35 3.79 2crnA9 LEU 30 HB2 -0.15 0.17 0.25 -0.04 1.64 1.87 2crnA9 LEU 30 HB3 -0.11 -0.08 0.01 -0.04 1.64 1.42 2crnA9 LEU 30 HG -0.11 0.15 0.08 -0.04 1.64 1.71 2crnA9 LEU 30 HD13 -0.06 -0.05 -0.16 -0.04 0.93 0.61 2crnA9 LEU 30 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 2crnA9 ALA 31 H -0.25 0.75 -0.00 -0.55 8.40 8.35 2crnA9 ALA 31 HA -0.14 -0.04 0.38 -0.75 4.34 3.80 2crnA9 ALA 31 HB3 -0.16 0.04 0.06 -0.04 1.41 1.31 2crnA9 ALA 32 H -0.52 0.38 -0.42 -0.55 8.40 7.30 2crnA9 ALA 32 HA -0.22 0.03 0.43 -0.75 4.34 3.83 2crnA9 ALA 32 HB3 -0.90 0.06 0.10 -0.04 1.41 0.63 2crnA9 THR 33 H -0.34 0.66 0.04 -0.55 8.28 8.09 2crnA9 THR 33 HA -0.03 0.04 0.40 -0.75 4.39 4.06 2crnA9 THR 33 HB -0.03 -0.10 -0.04 -0.04 4.32 4.11 2crnA9 THR 33 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.94 2crnA9 GLY 34 H -0.12 0.50 -0.03 -0.55 8.43 8.23 2crnA9 GLY 34 HA2 -0.06 0.12 0.20 -0.51 4.01 3.75 2crnA9 GLY 34 HA3 -0.04 0.20 0.91 -0.51 4.01 4.56 2crnA9 ARG 35 H -0.09 0.59 0.17 -0.55 8.46 8.57 2crnA9 ARG 35 HA -0.06 -0.08 0.24 -0.75 4.34 3.69 2crnA9 ARG 35 HB2 -0.04 0.14 -0.22 -0.04 1.90 1.73 2crnA9 ARG 35 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.84 2crnA9 ARG 35 HG2 -0.06 -0.07 -0.04 -0.04 1.67 1.46 2crnA9 ARG 35 HG3 -0.08 0.03 -0.15 -0.04 1.67 1.44 2crnA9 ARG 35 HD2 -0.05 0.05 -0.10 -0.04 3.22 3.08 2crnA9 ARG 35 HD3 -0.04 0.00 -0.03 -0.04 3.22 3.11 2crnA9 LYS 36 H -0.04 -0.04 -0.66 -0.55 8.42 7.13 2crnA9 LYS 36 HA -0.02 0.19 0.53 -0.75 4.32 4.26 2crnA9 LYS 36 HB2 -0.02 -0.14 0.02 -0.04 1.87 1.69 2crnA9 LYS 36 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.66 2crnA9 LYS 36 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 2crnA9 LYS 36 HG3 -0.02 0.09 -0.18 -0.04 1.46 1.30 2crnA9 LYS 36 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 2crnA9 LYS 36 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.56 2crnA9 LYS 36 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2crnA9 LYS 36 HE3 -0.01 0.14 0.04 -0.04 2.99 3.12 2crnA9 THR 37 H -0.02 0.15 0.06 -0.55 8.28 7.92 2crnA9 THR 37 HA -0.02 0.21 0.51 -0.75 4.39 4.34 2crnA9 THR 37 HB -0.01 0.24 -0.17 -0.04 4.32 4.34 2crnA9 THR 37 HG23 -0.00 -0.04 -0.11 -0.04 1.22 1.02 2crnA9 ALA 38 H -0.01 0.24 0.14 -0.55 8.40 8.22 2crnA9 ALA 38 HA -0.02 0.12 0.43 -0.75 4.34 4.12 2crnA9 ALA 38 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 2crnA9 GLU 39 H 0.01 0.13 -0.04 -0.55 8.60 8.15 2crnA9 GLU 39 HA 0.02 0.10 0.32 -0.75 4.29 3.97 2crnA9 GLU 39 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 2crnA9 GLU 39 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 2crnA9 GLU 39 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 2crnA9 GLU 39 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 2crnA9 GLU 40 H 0.00 0.04 -0.45 -0.55 8.60 7.65 2crnA9 GLU 40 HA 0.02 0.07 0.33 -0.75 4.29 3.96 2crnA9 GLU 40 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 2crnA9 GLU 40 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 2crnA9 GLU 40 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 2crnA9 GLU 40 HG3 -0.00 -0.02 -0.01 -0.04 2.34 2.26 2crnA9 ALA 41 H -0.02 0.36 -0.16 -0.55 8.40 8.04 2crnA9 ALA 41 HA -0.02 0.04 0.28 -0.75 4.34 3.90 2crnA9 ALA 41 HB3 -0.09 0.01 0.05 -0.04 1.41 1.34 2crnA9 LEU 42 H -0.00 0.46 -0.25 -0.55 8.37 8.03 2crnA9 LEU 42 HA -0.07 0.01 0.42 -0.75 4.35 3.95 2crnA9 LEU 42 HB2 0.03 0.23 0.19 -0.04 1.64 2.06 2crnA9 LEU 42 HB3 0.11 -0.01 -0.02 -0.04 1.64 1.68 2crnA9 LEU 42 HG 0.10 -0.02 -0.03 -0.04 1.64 1.66 2crnA9 LEU 42 HD13 0.18 0.00 -0.00 -0.04 0.93 1.07 2crnA9 LEU 42 HD23 -0.05 -0.03 -0.13 -0.04 0.89 0.64 2crnA9 ALA 43 H 0.06 0.47 -0.15 -0.55 8.40 8.23 2crnA9 ALA 43 HA 0.04 0.03 0.41 -0.75 4.34 4.06 2crnA9 ALA 43 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 2crnA9 TRP 44 H 0.24 0.32 -0.46 -0.55 7.97 7.52 2crnA9 TRP 44 HA 0.06 0.14 0.69 -0.75 4.62 4.75 2crnA9 TRP 44 HB2 -0.05 0.01 0.05 -0.04 3.23 3.19 2crnA9 TRP 44 HB3 -0.09 0.07 0.16 -0.04 3.23 3.33 2crnA9 TRP 44 HD1 -0.10 0.03 -0.03 -0.04 7.22 7.07 2crnA9 TRP 44 HE1 -0.46 0.01 -0.03 -0.04 10.20 9.69 2crnA9 TRP 44 HE3 -0.11 0.08 -0.45 -0.04 7.59 7.07 2crnA9 TRP 44 HZ2 -0.48 0.01 -0.05 -0.04 7.44 6.87 2crnA9 TRP 44 HZ3 -0.04 0.02 -0.05 -0.04 7.13 7.02 2crnA9 TRP 44 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.08 2crnA9 LEU 45 H 0.24 0.43 -0.00 -0.55 8.37 8.49 2crnA9 LEU 45 HA 0.14 0.10 0.48 -0.75 4.35 4.32 2crnA9 LEU 45 HB2 -0.12 0.05 0.15 -0.04 1.64 1.69 2crnA9 LEU 45 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.48 2crnA9 LEU 45 HG 0.22 0.10 0.01 -0.04 1.64 1.93 2crnA9 LEU 45 HD13 -0.71 -0.03 -0.18 -0.04 0.93 -0.04 2crnA9 LEU 45 HD23 0.21 -0.01 -0.12 -0.04 0.89 0.92 2crnA9 HIS 46 H 0.20 0.59 -0.07 -0.55 8.41 8.58 2crnA9 HIS 46 HA 0.04 0.03 0.34 -0.75 4.63 4.29 2crnA9 HIS 46 HB2 0.02 0.11 0.08 -0.04 3.26 3.43 2crnA9 HIS 46 HB3 0.01 -0.01 -0.00 -0.04 3.20 3.15 2crnA9 HIS 46 HD2 0.05 0.12 0.05 -0.04 6.97 7.15 2crnA9 HIS 46 HE1 0.07 0.00 -0.03 -0.04 7.75 7.75 2crnA9 ASP 47 H -0.04 0.05 -0.94 -0.55 8.40 6.92 2crnA9 ASP 47 HA -0.09 0.17 0.83 -0.75 4.63 4.79 2crnA9 ASP 47 HB2 -0.05 0.06 -0.01 -0.04 2.71 2.67 2crnA9 ASP 47 HB3 -0.18 0.06 -0.02 -0.04 2.70 2.52 2crnA9 HIS 48 H -0.27 0.15 -0.17 -0.55 8.41 7.58 2crnA9 HIS 48 HA -0.38 0.17 0.84 -0.75 4.63 4.50 2crnA9 HIS 48 HB2 -1.76 0.10 0.19 -0.04 3.26 1.76 2crnA9 HIS 48 HB3 -0.77 -0.10 0.22 -0.04 3.20 2.50 2crnA9 HIS 48 HD2 -1.25 0.06 -0.03 -0.04 6.97 5.71 2crnA9 HIS 48 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.71 2crnA9 CYS 49 H -0.12 0.15 -0.57 -0.55 8.50 7.41 2crnA9 CYS 49 HA 0.01 0.14 0.87 -0.75 4.58 4.85 2crnA9 CYS 49 HB2 0.00 -0.14 0.09 -0.04 2.97 2.88 2crnA9 CYS 49 HB3 0.00 0.16 -0.01 -0.04 2.97 3.08 2crnA9 ASN 50 H 0.01 0.15 0.12 -0.55 8.53 8.25 2crnA9 ASN 50 HA -0.00 0.04 0.30 -0.75 4.76 4.34 2crnA9 ASN 50 HB2 -0.02 -0.04 -0.11 -0.04 2.88 2.68 2crnA9 ASN 50 HB3 -0.03 0.11 0.04 -0.04 2.79 2.87 2crnA9 ASN 50 HD21 -0.02 0.03 0.06 -0.04 7.03 7.05 2crnA9 ASN 50 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 2crnA9 ASP 51 H -0.00 0.08 -0.46 -0.55 8.40 7.46 2crnA9 ASP 51 HA -0.03 0.26 0.79 -0.75 4.63 4.89 2crnA9 ASP 51 HB2 -0.05 0.19 -0.21 -0.04 2.71 2.60 2crnA9 ASP 51 HB3 0.01 -0.15 -0.00 -0.04 2.70 2.51 2crnA9 PRO 52 HA -0.00 0.11 0.32 -0.51 4.44 4.36 2crnA9 PRO 52 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2crnA9 PRO 52 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2crnA9 PRO 52 HG2 -0.01 0.01 0.00 -0.04 2.03 2.00 2crnA9 PRO 52 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 2crnA9 PRO 52 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 2crnA9 PRO 52 HD3 -0.02 0.27 0.22 -0.04 3.65 4.07 2crnA9 SER 53 H 0.01 0.03 -0.56 -0.55 8.46 7.38 2crnA9 SER 53 HA 0.01 0.20 0.81 -0.75 4.49 4.76 2crnA9 SER 53 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.88 2crnA9 SER 53 HB3 0.03 0.02 -0.04 -0.04 3.93 3.90 2crnA9 LEU 54 H 0.02 0.14 -0.35 -0.55 8.37 7.63 2crnA9 LEU 54 HA 0.04 0.15 0.92 -0.75 4.35 4.70 2crnA9 LEU 54 HB2 0.07 -0.02 0.18 -0.04 1.64 1.83 2crnA9 LEU 54 HB3 0.12 0.01 0.08 -0.04 1.64 1.80 2crnA9 LEU 54 HG 0.09 -0.17 -0.24 -0.04 1.64 1.27 2crnA9 LEU 54 HD13 0.16 0.03 0.04 -0.04 0.93 1.11 2crnA9 LEU 54 HD23 0.18 0.02 -0.06 -0.04 0.89 1.00 2crnA9 ASP 55 H -0.02 0.15 -0.11 -0.55 8.40 7.87 2crnA9 ASP 55 HA 0.00 0.10 0.37 -0.75 4.63 4.35 2crnA9 ASP 55 HB2 -0.02 -0.00 -0.00 -0.04 2.71 2.64 2crnA9 ASP 55 HB3 -0.02 0.05 0.02 -0.04 2.70 2.71 2crnA9 ASP 56 H 0.02 0.25 0.19 -0.55 8.40 8.31 2crnA9 ASP 56 HA 0.08 0.08 0.61 -0.75 4.63 4.65 2crnA9 ASP 56 HB2 0.08 -0.07 0.10 -0.04 2.71 2.78 2crnA9 ASP 56 HB3 0.10 0.13 -0.05 -0.04 2.70 2.84 2crnA9 PRO 57 HA 0.02 0.08 0.39 -0.51 4.44 4.43 2crnA9 PRO 57 HB2 0.01 0.06 0.09 -0.04 2.28 2.40 2crnA9 PRO 57 HB3 0.03 -0.01 0.12 -0.04 2.02 2.13 2crnA9 PRO 57 HG2 0.03 0.13 0.03 -0.04 2.03 2.19 2crnA9 PRO 57 HG3 0.06 0.00 0.09 -0.04 2.03 2.15 2crnA9 PRO 57 HD2 0.10 0.12 0.26 -0.04 3.68 4.12 2crnA9 PRO 57 HD3 0.12 0.09 0.17 -0.04 3.65 3.99 2crnA9 ILE 58 H 0.02 -0.04 -0.72 -0.55 8.25 6.97 2crnA9 ILE 58 HA -0.02 0.08 0.52 -0.75 4.18 4.01 2crnA9 ILE 58 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 2crnA9 ILE 58 HG12 -0.09 0.07 -0.07 -0.04 1.49 1.37 2crnA9 ILE 58 HG13 -0.01 -0.10 -0.05 -0.04 1.21 1.01 2crnA9 ILE 58 HG23 -0.04 0.03 -0.20 -0.04 0.93 0.68 2crnA9 ILE 58 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 2crnA9 SER 59 H -0.01 0.23 0.23 -0.55 8.46 8.36 2crnA9 SER 59 HA -0.00 0.11 0.90 -0.75 4.49 4.74 2crnA9 SER 59 HB2 -0.00 0.03 -0.00 -0.04 3.95 3.94 2crnA9 SER 59 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2crnA9 GLY 60 H -0.01 0.10 0.09 -0.55 8.43 8.07 2crnA9 GLY 60 HA2 -0.01 -0.03 0.37 -0.51 4.01 3.84 2crnA9 GLY 60 HA3 -0.01 0.20 0.80 -0.51 4.01 4.50 2crnA9 PRO 61 HA -0.01 0.06 0.42 -0.51 4.44 4.40 2crnA9 PRO 61 HB2 0.00 0.11 -0.00 -0.04 2.28 2.35 2crnA9 PRO 61 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 2crnA9 PRO 61 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 2crnA9 PRO 61 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2crnA9 PRO 61 HD2 -0.01 0.10 0.21 -0.04 3.68 3.95 2crnA9 PRO 61 HD3 -0.00 0.09 0.17 -0.04 3.65 3.86 2crnA9 SER 62 H -0.00 0.11 0.16 -0.55 8.46 8.18 2crnA9 SER 62 HA -0.01 0.20 0.88 -0.75 4.49 4.80 2crnA9 SER 62 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.90 2crnA9 SER 62 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 2crnA9 SER 63 H 0.01 0.14 0.14 -0.55 8.46 8.20 2crnA9 SER 63 HA 0.01 0.17 0.75 -0.75 4.49 4.67 2crnA9 SER 63 HB2 0.01 0.05 0.02 -0.04 3.95 3.98 2crnA9 SER 63 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 2crnA9 GLY 64 H 0.02 0.12 0.06 -0.55 8.43 8.08 2crnA9 GLY 64 HA2 0.03 0.15 0.34 -0.51 4.01 4.03 2crnA9 GLY 64 HA3 0.04 0.10 0.13 -0.51 4.01 3.77