============================================================================= 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 1.025 8.777 2.533 -99.200 -91.000 HIS 24 0.900 0.135 7.442 -8.734 -99.200 -91.000 TRP 44 1.040 4.861 -1.736 1.353 -99.200 -91.000 TRP6 44 1.020 4.691 -0.269 -0.487 -99.200 -91.000 HIS 46 0.900 6.008 7.288 7.299 -99.200 -91.000 HIS 48 0.900 8.681 -1.630 0.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crnA16 GLY 1 HA2 -0.00 -0.03 0.18 -0.51 4.01 3.65 2crnA16 GLY 1 HA3 -0.00 -0.07 0.17 -0.51 4.01 3.61 2crnA16 SER 2 H -0.00 0.18 0.07 -0.55 8.46 8.16 2crnA16 SER 2 HA -0.00 0.16 0.86 -0.75 4.49 4.75 2crnA16 SER 2 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.85 2crnA16 SER 2 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.94 2crnA16 SER 3 H -0.00 0.12 0.11 -0.55 8.46 8.14 2crnA16 SER 3 HA -0.00 0.01 0.36 -0.75 4.49 4.11 2crnA16 SER 3 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.06 2crnA16 SER 3 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2crnA16 GLY 4 H -0.00 0.13 0.08 -0.55 8.43 8.09 2crnA16 GLY 4 HA2 -0.00 0.02 0.34 -0.51 4.01 3.85 2crnA16 GLY 4 HA3 -0.00 0.09 0.58 -0.51 4.01 4.17 2crnA16 SER 5 H -0.00 0.27 0.08 -0.55 8.46 8.26 2crnA16 SER 5 HA -0.00 0.11 0.72 -0.75 4.49 4.56 2crnA16 SER 5 HB2 -0.00 0.09 -0.15 -0.04 3.95 3.85 2crnA16 SER 5 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.90 2crnA16 SER 6 H -0.00 0.20 0.05 -0.55 8.46 8.16 2crnA16 SER 6 HA -0.00 0.14 0.84 -0.75 4.49 4.71 2crnA16 SER 6 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 2crnA16 SER 6 HB3 -0.00 0.06 0.02 -0.04 3.93 3.97 2crnA16 GLY 7 H -0.01 0.18 0.09 -0.55 8.43 8.15 2crnA16 GLY 7 HA2 -0.01 0.21 0.84 -0.51 4.01 4.54 2crnA16 GLY 7 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 2crnA16 SER 8 H -0.01 0.02 0.14 -0.55 8.46 8.07 2crnA16 SER 8 HA -0.01 0.07 0.59 -0.75 4.49 4.38 2crnA16 SER 8 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 2crnA16 SER 8 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 2crnA16 SER 9 H -0.01 0.19 0.22 -0.55 8.46 8.31 2crnA16 SER 9 HA -0.01 0.20 0.70 -0.75 4.49 4.63 2crnA16 SER 9 HB2 -0.01 0.09 -0.33 -0.04 3.95 3.67 2crnA16 SER 9 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 2crnA16 PRO 10 HA -0.01 -0.07 0.44 -0.51 4.44 4.30 2crnA16 PRO 10 HB2 -0.00 0.03 0.11 -0.04 2.28 2.37 2crnA16 PRO 10 HB3 -0.01 0.03 0.07 -0.04 2.02 2.08 2crnA16 PRO 10 HG2 -0.00 0.06 0.15 -0.04 2.03 2.20 2crnA16 PRO 10 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2crnA16 PRO 10 HD2 -0.00 0.16 0.18 -0.04 3.68 3.97 2crnA16 PRO 10 HD3 -0.01 0.16 0.12 -0.04 3.65 3.89 2crnA16 SER 11 H -0.01 0.10 0.34 -0.55 8.46 8.34 2crnA16 SER 11 HA -0.00 0.29 0.96 -0.75 4.49 4.99 2crnA16 SER 11 HB2 -0.01 0.10 -0.09 -0.04 3.95 3.91 2crnA16 SER 11 HB3 -0.01 -0.09 0.16 -0.04 3.93 3.94 2crnA16 LEU 12 H -0.01 0.20 0.22 -0.55 8.37 8.23 2crnA16 LEU 12 HA -0.01 0.13 0.54 -0.75 4.35 4.26 2crnA16 LEU 12 HB2 -0.03 0.02 0.06 -0.04 1.64 1.65 2crnA16 LEU 12 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.59 2crnA16 LEU 12 HG -0.02 -0.03 0.07 -0.04 1.64 1.61 2crnA16 LEU 12 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.86 2crnA16 LEU 12 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.71 2crnA16 LEU 13 H -0.01 -0.01 -0.08 -0.55 8.37 7.72 2crnA16 LEU 13 HA 0.01 0.14 0.43 -0.75 4.35 4.17 2crnA16 LEU 13 HB2 -0.01 -0.08 0.03 -0.04 1.64 1.54 2crnA16 LEU 13 HB3 -0.00 0.09 -0.09 -0.04 1.64 1.60 2crnA16 LEU 13 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 2crnA16 LEU 13 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.80 2crnA16 LEU 13 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2crnA16 GLU 14 H 0.00 -0.01 -0.51 -0.55 8.60 7.54 2crnA16 GLU 14 HA 0.01 0.05 0.26 -0.75 4.29 3.85 2crnA16 GLU 14 HB2 0.01 0.27 0.02 -0.04 2.09 2.34 2crnA16 GLU 14 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 2crnA16 GLU 14 HG2 0.00 -0.15 -0.11 -0.04 2.34 2.05 2crnA16 GLU 14 HG3 0.00 0.15 0.02 -0.04 2.34 2.47 2crnA16 PRO 15 HA 0.05 0.11 0.43 -0.51 4.44 4.51 2crnA16 PRO 15 HB2 0.05 0.01 -0.05 -0.04 2.28 2.24 2crnA16 PRO 15 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2crnA16 PRO 15 HG2 0.02 0.18 0.12 -0.04 2.03 2.31 2crnA16 PRO 15 HG3 0.02 -0.01 0.11 -0.04 2.03 2.10 2crnA16 PRO 15 HD2 0.01 -0.13 -0.73 -0.04 3.68 2.80 2crnA16 PRO 15 HD3 0.01 0.23 0.08 -0.04 3.65 3.94 2crnA16 LEU 16 H 0.05 0.30 -0.22 -0.55 8.37 7.95 2crnA16 LEU 16 HA 0.19 0.04 0.46 -0.75 4.35 4.29 2crnA16 LEU 16 HB2 0.03 -0.00 0.14 -0.04 1.64 1.77 2crnA16 LEU 16 HB3 0.04 -0.05 0.13 -0.04 1.64 1.73 2crnA16 LEU 16 HG 0.01 0.11 0.14 -0.04 1.64 1.86 2crnA16 LEU 16 HD13 -0.05 -0.05 -0.00 -0.04 0.93 0.78 2crnA16 LEU 16 HD23 -0.05 0.03 -0.01 -0.04 0.89 0.82 2crnA16 LEU 17 H 0.07 0.31 -0.55 -0.55 8.37 7.65 2crnA16 LEU 17 HA 0.08 0.47 0.81 -0.75 4.35 4.95 2crnA16 LEU 17 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 2crnA16 LEU 17 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.49 2crnA16 LEU 17 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 2crnA16 LEU 17 HD13 -0.00 -0.06 -0.22 -0.04 0.93 0.61 2crnA16 LEU 17 HD23 0.00 0.07 -0.15 -0.04 0.89 0.77 2crnA16 ALA 18 H 0.04 0.59 0.14 -0.55 8.40 8.63 2crnA16 ALA 18 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2crnA16 ALA 18 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2crnA16 MET 19 H 0.08 0.15 -0.66 -0.55 8.47 7.49 2crnA16 MET 19 HA -0.00 0.08 0.49 -0.75 4.52 4.33 2crnA16 MET 19 HB2 0.36 0.01 0.01 -0.04 2.15 2.48 2crnA16 MET 19 HB3 0.13 -0.05 0.02 -0.04 2.03 2.09 2crnA16 MET 19 HG2 0.12 0.03 0.04 -0.04 2.63 2.78 2crnA16 MET 19 HG3 0.25 -0.08 -0.01 -0.04 2.56 2.69 2crnA16 MET 19 HE3 0.16 -0.02 -0.04 -0.04 2.10 2.16 2crnA16 GLY 20 H -0.06 0.37 -0.41 -0.55 8.43 7.78 2crnA16 GLY 20 HA2 -0.12 0.02 0.24 -0.51 4.01 3.64 2crnA16 GLY 20 HA3 -0.31 0.16 0.82 -0.51 4.01 4.17 2crnA16 PHE 21 H -0.38 0.05 -0.06 -0.55 8.34 7.40 2crnA16 PHE 21 HA 0.03 0.02 0.52 -0.75 4.62 4.43 2crnA16 PHE 21 HB2 0.03 0.30 0.21 -0.04 3.15 3.64 2crnA16 PHE 21 HB3 0.05 -0.14 0.09 -0.04 3.06 3.01 2crnA16 PHE 21 HD2 0.02 0.06 0.04 -0.04 7.28 7.35 2crnA16 PHE 21 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.25 2crnA16 PHE 21 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2crnA16 PRO 22 HA -0.03 0.20 0.41 -0.51 4.44 4.51 2crnA16 PRO 22 HB2 -0.51 -0.25 0.21 -0.04 2.28 1.69 2crnA16 PRO 22 HB3 0.04 0.16 0.18 -0.04 2.02 2.37 2crnA16 PRO 22 HG2 0.28 -0.22 0.03 -0.04 2.03 2.08 2crnA16 PRO 22 HG3 0.31 0.12 0.13 -0.04 2.03 2.55 2crnA16 PRO 22 HD2 0.26 0.03 0.23 -0.04 3.68 4.17 2crnA16 PRO 22 HD3 0.13 0.28 0.27 -0.04 3.65 4.29 2crnA16 VAL 23 H -0.40 0.15 0.17 -0.55 8.24 7.62 2crnA16 VAL 23 HA -0.07 0.20 0.64 -0.75 4.13 4.15 2crnA16 VAL 23 HB -0.23 -0.03 0.19 -0.04 2.12 2.01 2crnA16 VAL 23 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2crnA16 VAL 23 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.86 2crnA16 HIS 24 H -0.70 0.14 0.13 -0.55 8.41 7.44 2crnA16 HIS 24 HA 0.01 0.09 0.35 -0.75 4.63 4.32 2crnA16 HIS 24 HB2 0.03 0.10 -0.01 -0.04 3.26 3.35 2crnA16 HIS 24 HB3 0.02 0.06 0.13 -0.04 3.20 3.36 2crnA16 HIS 24 HD2 0.06 -0.04 -0.01 -0.04 6.97 6.94 2crnA16 HIS 24 HE1 0.02 0.08 0.07 -0.04 7.75 7.87 2crnA16 THR 25 H 0.22 -0.01 -0.59 -0.55 8.28 7.35 2crnA16 THR 25 HA 0.19 0.15 0.51 -0.75 4.39 4.49 2crnA16 THR 25 HB 0.21 -0.00 0.01 -0.04 4.32 4.50 2crnA16 THR 25 HG23 0.20 0.01 -0.08 -0.04 1.22 1.31 2crnA16 ALA 26 H 0.07 0.30 -0.23 -0.55 8.40 8.00 2crnA16 ALA 26 HA -0.03 0.01 0.32 -0.75 4.34 3.88 2crnA16 ALA 26 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 2crnA16 LEU 27 H -0.01 0.61 -0.52 -0.55 8.37 7.90 2crnA16 LEU 27 HA -0.08 -0.03 0.42 -0.75 4.35 3.90 2crnA16 LEU 27 HB2 -0.01 0.16 0.04 -0.04 1.64 1.78 2crnA16 LEU 27 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 2crnA16 LEU 27 HG -0.03 0.04 -0.06 -0.04 1.64 1.55 2crnA16 LEU 27 HD13 -0.01 -0.03 -0.30 -0.04 0.93 0.55 2crnA16 LEU 27 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 2crnA16 LYS 28 H -0.06 0.40 -0.12 -0.55 8.42 8.08 2crnA16 LYS 28 HA -0.24 0.02 0.39 -0.75 4.32 3.74 2crnA16 LYS 28 HB2 0.03 0.15 0.29 -0.04 1.87 2.30 2crnA16 LYS 28 HB3 -0.23 -0.01 -0.01 -0.04 1.79 1.50 2crnA16 LYS 28 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.43 2crnA16 LYS 28 HG3 0.01 0.05 0.12 -0.04 1.46 1.60 2crnA16 LYS 28 HD2 0.29 0.00 0.03 -0.04 1.69 1.97 2crnA16 LYS 28 HD3 0.12 -0.01 0.02 -0.04 1.68 1.77 2crnA16 LYS 28 HE2 0.09 -0.04 -0.03 -0.04 2.99 2.97 2crnA16 LYS 28 HE3 0.14 0.10 -0.03 -0.04 2.99 3.17 2crnA16 ALA 29 H -0.31 0.52 -0.12 -0.55 8.40 7.95 2crnA16 ALA 29 HA -1.74 0.07 0.38 -0.75 4.34 2.30 2crnA16 ALA 29 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 2crnA16 LEU 30 H -0.25 0.47 -0.32 -0.55 8.37 7.72 2crnA16 LEU 30 HA -0.16 -0.04 0.42 -0.75 4.35 3.81 2crnA16 LEU 30 HB2 -0.13 0.16 0.27 -0.04 1.64 1.89 2crnA16 LEU 30 HB3 -0.11 -0.06 0.00 -0.04 1.64 1.44 2crnA16 LEU 30 HG -0.09 0.12 0.03 -0.04 1.64 1.66 2crnA16 LEU 30 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2crnA16 LEU 30 HD23 -0.06 -0.04 -0.09 -0.04 0.89 0.66 2crnA16 ALA 31 H -0.21 0.76 0.10 -0.55 8.40 8.51 2crnA16 ALA 31 HA -0.13 -0.03 0.37 -0.75 4.34 3.79 2crnA16 ALA 31 HB3 -0.14 0.02 0.08 -0.04 1.41 1.33 2crnA16 ALA 32 H -0.47 0.20 -0.85 -0.55 8.40 6.74 2crnA16 ALA 32 HA -0.30 0.07 0.55 -0.75 4.34 3.90 2crnA16 ALA 32 HB3 -1.08 0.01 0.09 -0.04 1.41 0.39 2crnA16 THR 33 H -0.37 0.62 0.07 -0.55 8.28 8.05 2crnA16 THR 33 HA -0.08 0.08 0.42 -0.75 4.39 4.05 2crnA16 THR 33 HB -0.04 -0.09 0.07 -0.04 4.32 4.22 2crnA16 THR 33 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.94 2crnA16 GLY 34 H -0.15 0.21 -0.72 -0.55 8.43 7.21 2crnA16 GLY 34 HA2 -0.08 0.08 0.17 -0.51 4.01 3.67 2crnA16 GLY 34 HA3 -0.06 0.14 0.62 -0.51 4.01 4.20 2crnA16 ARG 35 H -0.10 0.61 -0.01 -0.55 8.46 8.41 2crnA16 ARG 35 HA -0.07 -0.11 0.18 -0.75 4.34 3.59 2crnA16 ARG 35 HB2 -0.05 0.13 -0.13 -0.04 1.90 1.82 2crnA16 ARG 35 HB3 -0.04 -0.05 0.09 -0.04 1.80 1.76 2crnA16 ARG 35 HG2 -0.08 0.02 -0.20 -0.04 1.67 1.36 2crnA16 ARG 35 HG3 -0.05 0.03 -0.09 -0.04 1.67 1.52 2crnA16 ARG 35 HD2 -0.07 -0.05 -0.08 -0.04 3.22 2.98 2crnA16 ARG 35 HD3 -0.08 -0.01 -0.11 -0.04 3.22 2.98 2crnA16 LYS 36 H -0.05 -0.01 -0.46 -0.55 8.42 7.35 2crnA16 LYS 36 HA -0.02 0.23 0.69 -0.75 4.32 4.47 2crnA16 LYS 36 HB2 -0.02 -0.16 0.07 -0.04 1.87 1.72 2crnA16 LYS 36 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 2crnA16 LYS 36 HG2 -0.03 0.21 -0.22 -0.04 1.46 1.38 2crnA16 LYS 36 HG3 -0.02 0.07 0.02 -0.04 1.46 1.49 2crnA16 LYS 36 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2crnA16 LYS 36 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 2crnA16 LYS 36 HE2 -0.01 -0.08 -0.00 -0.04 2.99 2.86 2crnA16 LYS 36 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2crnA16 THR 37 H -0.02 0.15 0.05 -0.55 8.28 7.91 2crnA16 THR 37 HA -0.01 0.18 0.59 -0.75 4.39 4.39 2crnA16 THR 37 HB -0.00 0.24 -0.12 -0.04 4.32 4.39 2crnA16 THR 37 HG23 0.00 -0.04 -0.01 -0.04 1.22 1.14 2crnA16 ALA 38 H -0.00 0.25 0.11 -0.55 8.40 8.21 2crnA16 ALA 38 HA -0.01 0.09 0.35 -0.75 4.34 4.02 2crnA16 ALA 38 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2crnA16 GLU 39 H 0.01 0.09 -0.30 -0.55 8.60 7.86 2crnA16 GLU 39 HA 0.04 0.08 0.35 -0.75 4.29 4.00 2crnA16 GLU 39 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 2crnA16 GLU 39 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2crnA16 GLU 39 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2crnA16 GLU 39 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 2crnA16 GLU 40 H 0.01 0.15 -0.10 -0.55 8.60 8.11 2crnA16 GLU 40 HA 0.04 0.03 0.35 -0.75 4.29 3.96 2crnA16 GLU 40 HB2 -0.01 0.05 0.19 -0.04 2.09 2.28 2crnA16 GLU 40 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.98 2crnA16 GLU 40 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 2crnA16 GLU 40 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 2crnA16 ALA 41 H -0.01 0.37 -0.45 -0.55 8.40 7.76 2crnA16 ALA 41 HA 0.01 0.06 0.35 -0.75 4.34 4.00 2crnA16 ALA 41 HB3 -0.07 -0.00 -0.00 -0.04 1.41 1.29 2crnA16 LEU 42 H 0.02 0.56 -0.00 -0.55 8.37 8.40 2crnA16 LEU 42 HA -0.06 0.01 0.47 -0.75 4.35 4.02 2crnA16 LEU 42 HB2 0.07 0.18 0.24 -0.04 1.64 2.09 2crnA16 LEU 42 HB3 0.16 -0.02 -0.01 -0.04 1.64 1.74 2crnA16 LEU 42 HG 0.13 -0.02 -0.00 -0.04 1.64 1.71 2crnA16 LEU 42 HD13 0.28 0.00 0.01 -0.04 0.93 1.19 2crnA16 LEU 42 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 2crnA16 ALA 43 H 0.09 0.44 -0.19 -0.55 8.40 8.19 2crnA16 ALA 43 HA 0.09 0.06 0.43 -0.75 4.34 4.16 2crnA16 ALA 43 HB3 0.07 0.02 0.05 -0.04 1.41 1.52 2crnA16 TRP 44 H 0.25 0.28 -0.42 -0.55 7.97 7.53 2crnA16 TRP 44 HA 0.07 0.14 0.67 -0.75 4.62 4.75 2crnA16 TRP 44 HB2 -0.05 0.04 0.07 -0.04 3.23 3.26 2crnA16 TRP 44 HB3 -0.07 0.06 0.17 -0.04 3.23 3.35 2crnA16 TRP 44 HD1 -0.16 0.03 -0.03 -0.04 7.22 7.02 2crnA16 TRP 44 HE1 -0.75 0.01 -0.04 -0.04 10.20 9.39 2crnA16 TRP 44 HE3 -0.09 0.07 -0.28 -0.04 7.59 7.25 2crnA16 TRP 44 HZ2 -0.27 0.00 -0.06 -0.04 7.44 7.07 2crnA16 TRP 44 HZ3 -0.03 -0.01 -0.06 -0.04 7.13 6.98 2crnA16 TRP 44 HH2 -0.02 -0.00 -0.05 -0.04 7.19 7.08 2crnA16 LEU 45 H 0.20 0.50 -0.01 -0.55 8.37 8.51 2crnA16 LEU 45 HA -0.06 0.10 0.40 -0.75 4.35 4.04 2crnA16 LEU 45 HB2 -0.19 0.06 0.17 -0.04 1.64 1.64 2crnA16 LEU 45 HB3 -0.18 -0.03 -0.04 -0.04 1.64 1.35 2crnA16 LEU 45 HG 0.22 0.09 0.05 -0.04 1.64 1.96 2crnA16 LEU 45 HD13 -0.81 -0.02 -0.13 -0.04 0.93 -0.08 2crnA16 LEU 45 HD23 0.16 -0.00 -0.08 -0.04 0.89 0.93 2crnA16 HIS 46 H 0.11 0.53 -0.12 -0.55 8.41 8.39 2crnA16 HIS 46 HA 0.01 0.05 0.36 -0.75 4.63 4.29 2crnA16 HIS 46 HB2 0.01 0.13 0.10 -0.04 3.26 3.46 2crnA16 HIS 46 HB3 0.00 -0.02 0.04 -0.04 3.20 3.18 2crnA16 HIS 46 HD2 0.05 0.14 0.06 -0.04 6.97 7.18 2crnA16 HIS 46 HE1 0.08 0.00 -0.01 -0.04 7.75 7.77 2crnA16 ASP 47 H -0.08 0.03 -1.03 -0.55 8.40 6.77 2crnA16 ASP 47 HA -0.10 0.18 0.88 -0.75 4.63 4.83 2crnA16 ASP 47 HB2 -0.06 0.13 0.08 -0.04 2.71 2.82 2crnA16 ASP 47 HB3 -0.16 -0.04 -0.01 -0.04 2.70 2.45 2crnA16 HIS 48 H -0.38 0.35 -0.08 -0.55 8.41 7.76 2crnA16 HIS 48 HA -0.42 0.15 0.80 -0.75 4.63 4.41 2crnA16 HIS 48 HB2 -2.44 0.21 0.15 -0.04 3.26 1.15 2crnA16 HIS 48 HB3 -1.16 -0.10 0.18 -0.04 3.20 2.07 2crnA16 HIS 48 HD2 -0.86 0.02 -0.07 -0.04 6.97 6.02 2crnA16 HIS 48 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 2crnA16 CYS 49 H -0.18 0.14 -0.49 -0.55 8.50 7.42 2crnA16 CYS 49 HA -0.06 0.10 0.84 -0.75 4.58 4.71 2crnA16 CYS 49 HB2 -0.03 -0.09 -0.06 -0.04 2.97 2.75 2crnA16 CYS 49 HB3 -0.06 0.14 0.02 -0.04 2.97 3.02 2crnA16 ASN 50 H -0.10 0.16 -0.07 -0.55 8.53 7.97 2crnA16 ASN 50 HA -0.04 0.14 0.84 -0.75 4.76 4.94 2crnA16 ASN 50 HB2 -0.04 0.01 0.04 -0.04 2.88 2.85 2crnA16 ASN 50 HB3 -0.04 0.04 0.00 -0.04 2.79 2.75 2crnA16 ASN 50 HD21 -0.05 -0.02 0.06 -0.04 7.03 6.98 2crnA16 ASN 50 HD22 -0.07 0.03 0.08 -0.04 7.74 7.74 2crnA16 ASP 51 H -0.04 0.24 0.06 -0.55 8.40 8.11 2crnA16 ASP 51 HA -0.06 0.30 0.78 -0.75 4.63 4.89 2crnA16 ASP 51 HB2 -0.05 0.02 -0.13 -0.04 2.71 2.50 2crnA16 ASP 51 HB3 -0.03 -0.17 0.00 -0.04 2.70 2.46 2crnA16 PRO 52 HA -0.01 0.12 0.42 -0.51 4.44 4.46 2crnA16 PRO 52 HB2 -0.01 0.06 0.06 -0.04 2.28 2.35 2crnA16 PRO 52 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 2crnA16 PRO 52 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 2crnA16 PRO 52 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 2crnA16 PRO 52 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 2crnA16 PRO 52 HD3 -0.03 0.20 0.16 -0.04 3.65 3.94 2crnA16 SER 53 H -0.00 -0.04 -0.57 -0.55 8.46 7.30 2crnA16 SER 53 HA 0.01 0.25 0.83 -0.75 4.49 4.83 2crnA16 SER 53 HB2 0.02 0.02 -0.04 -0.04 3.95 3.90 2crnA16 SER 53 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.87 2crnA16 LEU 54 H 0.01 -0.00 -0.20 -0.55 8.37 7.63 2crnA16 LEU 54 HA 0.04 0.23 0.87 -0.75 4.35 4.74 2crnA16 LEU 54 HB2 0.01 -0.09 0.07 -0.04 1.64 1.59 2crnA16 LEU 54 HB3 0.05 0.01 0.01 -0.04 1.64 1.67 2crnA16 LEU 54 HG 0.08 -0.10 -0.21 -0.04 1.64 1.37 2crnA16 LEU 54 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 2crnA16 LEU 54 HD23 0.18 0.01 -0.00 -0.04 0.89 1.04 2crnA16 ASP 55 H -0.00 0.48 0.24 -0.55 8.40 8.57 2crnA16 ASP 55 HA -0.01 0.01 0.35 -0.75 4.63 4.23 2crnA16 ASP 55 HB2 -0.00 0.08 -0.47 -0.04 2.71 2.27 2crnA16 ASP 55 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 2crnA16 ASP 56 H 0.01 0.02 -0.26 -0.55 8.40 7.62 2crnA16 ASP 56 HA 0.03 0.08 0.34 -0.75 4.63 4.32 2crnA16 ASP 56 HB2 0.03 0.14 0.22 -0.04 2.71 3.05 2crnA16 ASP 56 HB3 0.03 -0.13 0.07 -0.04 2.70 2.63 2crnA16 PRO 57 HA 0.01 0.13 0.49 -0.51 4.44 4.57 2crnA16 PRO 57 HB2 0.04 0.07 0.01 -0.04 2.28 2.35 2crnA16 PRO 57 HB3 0.02 0.05 0.15 -0.04 2.02 2.20 2crnA16 PRO 57 HG2 0.09 0.01 0.13 -0.04 2.03 2.22 2crnA16 PRO 57 HG3 0.09 0.01 0.13 -0.04 2.03 2.22 2crnA16 PRO 57 HD2 0.08 0.03 0.27 -0.04 3.68 4.01 2crnA16 PRO 57 HD3 0.02 0.21 0.21 -0.04 3.65 4.05 2crnA16 ILE 58 H 0.05 0.06 -0.11 -0.55 8.25 7.70 2crnA16 ILE 58 HA 0.00 0.10 0.32 -0.75 4.18 3.85 2crnA16 ILE 58 HB 0.05 -0.05 -0.02 -0.04 1.89 1.83 2crnA16 ILE 58 HG12 0.09 -0.11 0.08 -0.04 1.49 1.51 2crnA16 ILE 58 HG13 0.14 -0.01 -0.02 -0.04 1.21 1.28 2crnA16 ILE 58 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.79 2crnA16 ILE 58 HD13 -0.05 0.03 -0.06 -0.04 0.88 0.75 2crnA16 SER 59 H 0.02 0.03 -0.44 -0.55 8.46 7.52 2crnA16 SER 59 HA -0.00 -0.02 0.22 -0.75 4.49 3.93 2crnA16 SER 59 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.82 2crnA16 SER 59 HB3 0.00 0.14 -0.07 -0.04 3.93 3.96 2crnA16 GLY 60 H 0.00 0.12 -0.39 -0.55 8.43 7.61 2crnA16 GLY 60 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 2crnA16 GLY 60 HA3 -0.00 0.15 0.80 -0.51 4.01 4.45 2crnA16 PRO 61 HA -0.00 0.06 0.37 -0.51 4.44 4.36 2crnA16 PRO 61 HB2 -0.00 -0.24 -0.01 -0.04 2.28 1.98 2crnA16 PRO 61 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2crnA16 PRO 61 HG2 -0.00 0.07 -0.08 -0.04 2.03 1.97 2crnA16 PRO 61 HG3 -0.00 0.04 0.05 -0.04 2.03 2.09 2crnA16 PRO 61 HD2 0.00 0.18 0.18 -0.04 3.68 4.01 2crnA16 PRO 61 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2crnA16 SER 62 H -0.00 0.02 0.14 -0.55 8.46 8.07 2crnA16 SER 62 HA -0.00 0.24 0.63 -0.75 4.49 4.61 2crnA16 SER 62 HB2 -0.00 -0.11 0.14 -0.04 3.95 3.94 2crnA16 SER 62 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 2crnA16 SER 63 H -0.00 -0.07 0.08 -0.55 8.46 7.93 2crnA16 SER 63 HA -0.00 0.21 0.68 -0.75 4.49 4.62 2crnA16 SER 63 HB2 -0.00 0.07 0.00 -0.04 3.95 3.98 2crnA16 SER 63 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2crnA16 GLY 64 H -0.00 -0.07 -0.05 -0.55 8.43 7.76 2crnA16 GLY 64 HA2 -0.00 0.08 0.07 -0.51 4.01 3.65 2crnA16 GLY 64 HA3 -0.00 0.31 0.70 -0.51 4.01 4.51