============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 14 1.000 -7.182 8.363 0.945 -99.200 -91.000 PHE 16 1.000 4.383 8.767 -1.399 -99.200 -91.000 TYR 33 0.840 4.523 -9.695 -4.675 -99.200 -91.000 HIS 35 0.900 9.531 -7.894 -5.330 -99.200 -91.000 TRP 42 1.040 9.702 5.203 5.828 -99.200 -91.000 TRP6 42 1.020 8.980 6.589 4.062 -99.200 -91.000 HIS 47 0.900 4.344 0.770 -11.830 -99.200 -91.000 HIS 48 0.900 6.347 -1.949 -17.530 -99.200 -91.000 PHE 54 1.000 5.638 0.485 -1.072 -99.200 -91.000 TYR 58 0.840 1.090 8.196 1.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlmA2 GLY 1 HA2 -0.01 0.00 0.11 -0.51 4.01 3.61 2dlmA2 GLY 1 HA3 -0.01 -0.11 0.21 -0.51 4.01 3.59 2dlmA2 SER 2 H -0.01 0.10 0.08 -0.55 8.46 8.09 2dlmA2 SER 2 HA -0.00 0.15 0.57 -0.75 4.49 4.46 2dlmA2 SER 2 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2dlmA2 SER 2 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2dlmA2 SER 3 H -0.01 0.08 -0.18 -0.55 8.46 7.81 2dlmA2 SER 3 HA -0.00 0.16 0.90 -0.75 4.49 4.80 2dlmA2 SER 3 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.85 2dlmA2 SER 3 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2dlmA2 GLY 4 H 0.00 0.15 0.02 -0.55 8.43 8.05 2dlmA2 GLY 4 HA2 0.01 0.17 0.66 -0.51 4.01 4.33 2dlmA2 GLY 4 HA3 0.00 0.07 0.21 -0.51 4.01 3.79 2dlmA2 SER 5 H 0.02 0.16 0.08 -0.55 8.46 8.17 2dlmA2 SER 5 HA 0.04 0.01 0.47 -0.75 4.49 4.25 2dlmA2 SER 5 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 2dlmA2 SER 5 HB3 0.06 -0.15 -0.10 -0.04 3.93 3.69 2dlmA2 SER 6 H 0.02 0.07 0.18 -0.55 8.46 8.18 2dlmA2 SER 6 HA 0.01 0.18 0.51 -0.75 4.49 4.44 2dlmA2 SER 6 HB2 0.01 -0.09 0.16 -0.04 3.95 3.99 2dlmA2 SER 6 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2dlmA2 GLY 7 H 0.01 -0.20 0.12 -0.55 8.43 7.82 2dlmA2 GLY 7 HA2 -0.00 0.34 0.69 -0.51 4.01 4.53 2dlmA2 GLY 7 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 2dlmA2 LYS 8 H 0.01 -0.11 0.17 -0.55 8.42 7.93 2dlmA2 LYS 8 HA -0.06 0.08 0.37 -0.75 4.32 3.96 2dlmA2 LYS 8 HB2 0.08 -0.14 0.14 -0.04 1.87 1.91 2dlmA2 LYS 8 HB3 -0.01 0.07 0.01 -0.04 1.79 1.82 2dlmA2 LYS 8 HG2 -0.02 0.08 0.09 -0.04 1.46 1.56 2dlmA2 LYS 8 HG3 0.01 -0.07 0.13 -0.04 1.46 1.49 2dlmA2 LYS 8 HD2 0.08 -0.05 0.04 -0.04 1.69 1.72 2dlmA2 LYS 8 HD3 0.17 0.04 0.02 -0.04 1.68 1.86 2dlmA2 LYS 8 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 2dlmA2 LYS 8 HE3 0.03 0.04 0.03 -0.04 2.99 3.04 2dlmA2 ALA 9 H 0.04 -0.17 -0.48 -0.55 8.40 7.24 2dlmA2 ALA 9 HA 0.00 0.14 0.76 -0.75 4.34 4.49 2dlmA2 ALA 9 HB3 0.10 -0.00 -0.03 -0.04 1.41 1.43 2dlmA2 ALA 10 H 0.02 0.39 0.23 -0.55 8.40 8.50 2dlmA2 ALA 10 HA -0.00 0.17 0.79 -0.75 4.34 4.55 2dlmA2 ALA 10 HB3 0.03 -0.01 -0.19 -0.04 1.41 1.20 2dlmA2 ARG 11 H -0.02 0.27 0.20 -0.55 8.46 8.35 2dlmA2 ARG 11 HA -0.03 0.23 0.69 -0.75 4.34 4.47 2dlmA2 ARG 11 HB2 -0.03 0.00 -0.06 -0.04 1.90 1.77 2dlmA2 ARG 11 HB3 -0.04 0.05 0.03 -0.04 1.80 1.79 2dlmA2 ARG 11 HG2 -0.06 0.07 -0.27 -0.04 1.67 1.37 2dlmA2 ARG 11 HG3 -0.04 -0.07 -0.22 -0.04 1.67 1.30 2dlmA2 ARG 11 HD2 -0.07 0.03 -0.13 -0.04 3.22 3.00 2dlmA2 ARG 11 HD3 -0.06 0.01 -0.09 -0.04 3.22 3.04 2dlmA2 LEU 12 H -0.04 0.14 0.18 -0.55 8.37 8.10 2dlmA2 LEU 12 HA 0.01 0.18 0.61 -0.75 4.35 4.40 2dlmA2 LEU 12 HB2 -0.01 -0.26 0.30 -0.04 1.64 1.63 2dlmA2 LEU 12 HB3 0.07 0.24 0.01 -0.04 1.64 1.92 2dlmA2 LEU 12 HG 0.01 -0.09 -0.09 -0.04 1.64 1.43 2dlmA2 LEU 12 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 2dlmA2 LEU 12 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.63 2dlmA2 LYS 13 H -0.05 0.70 0.44 -0.55 8.42 8.96 2dlmA2 LYS 13 HA -0.36 -0.02 0.33 -0.75 4.32 3.51 2dlmA2 LYS 13 HB2 -0.08 0.12 0.17 -0.04 1.87 2.04 2dlmA2 LYS 13 HB3 -0.53 -0.09 0.05 -0.04 1.79 1.18 2dlmA2 LYS 13 HG2 -0.17 -0.09 0.04 -0.04 1.46 1.21 2dlmA2 LYS 13 HG3 -0.08 0.17 0.07 -0.04 1.46 1.58 2dlmA2 LYS 13 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.54 2dlmA2 LYS 13 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 2dlmA2 LYS 13 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2dlmA2 LYS 13 HE3 -0.13 -0.03 0.01 -0.04 2.99 2.79 2dlmA2 PHE 14 H 0.07 0.14 -0.54 -0.55 8.34 7.46 2dlmA2 PHE 14 HA 0.04 0.09 0.51 -0.75 4.62 4.52 2dlmA2 PHE 14 HB2 0.04 -0.01 -0.15 -0.04 3.15 2.99 2dlmA2 PHE 14 HB3 0.05 -0.08 0.13 -0.04 3.06 3.12 2dlmA2 PHE 14 HD2 -0.04 -0.08 -0.05 -0.04 7.28 7.08 2dlmA2 PHE 14 HE2 -0.03 -0.04 -0.01 -0.04 7.38 7.25 2dlmA2 PHE 14 HZ -0.02 -0.04 0.00 -0.04 7.32 7.21 2dlmA2 ASP 15 H 0.27 0.14 0.15 -0.55 8.40 8.42 2dlmA2 ASP 15 HA 0.16 0.00 0.47 -0.75 4.63 4.50 2dlmA2 ASP 15 HB2 0.09 0.14 0.13 -0.04 2.71 3.02 2dlmA2 ASP 15 HB3 0.11 -0.12 0.23 -0.04 2.70 2.87 2dlmA2 PHE 16 H 0.22 0.56 0.32 -0.55 8.34 8.88 2dlmA2 PHE 16 HA 0.13 0.17 0.88 -0.75 4.62 5.04 2dlmA2 PHE 16 HB2 -0.11 0.04 -0.02 -0.04 3.15 3.01 2dlmA2 PHE 16 HB3 -0.06 -0.05 0.12 -0.04 3.06 3.03 2dlmA2 PHE 16 HD2 -0.33 0.07 0.06 -0.04 7.28 7.04 2dlmA2 PHE 16 HE2 -0.06 0.03 0.06 -0.04 7.38 7.36 2dlmA2 PHE 16 HZ 0.08 -0.10 0.02 -0.04 7.32 7.28 2dlmA2 GLN 17 H -1.41 0.17 0.09 -0.55 8.47 6.77 2dlmA2 GLN 17 HA -0.38 0.11 0.80 -0.75 4.36 4.14 2dlmA2 GLN 17 HB2 -0.16 0.02 -0.23 -0.04 2.15 1.74 2dlmA2 GLN 17 HB3 -0.25 -0.03 0.06 -0.04 2.02 1.76 2dlmA2 GLN 17 HG2 -0.16 0.08 -0.13 -0.04 2.40 2.15 2dlmA2 GLN 17 HG3 -0.11 0.01 -0.03 -0.04 2.39 2.23 2dlmA2 GLN 17 HE21 -0.08 0.13 -0.16 -0.04 6.97 6.82 2dlmA2 GLN 17 HE22 -0.05 -0.03 -0.07 -0.04 7.69 7.51 2dlmA2 ALA 18 H -0.34 0.13 -0.05 -0.55 8.40 7.58 2dlmA2 ALA 18 HA -0.14 -0.06 0.42 -0.75 4.34 3.81 2dlmA2 ALA 18 HB3 0.04 0.06 -0.27 -0.04 1.41 1.20 2dlmA2 GLN 19 H 0.02 0.05 0.26 -0.55 8.47 8.26 2dlmA2 GLN 19 HA -0.04 0.16 0.53 -0.75 4.36 4.26 2dlmA2 GLN 19 HB2 0.03 0.06 0.14 -0.04 2.15 2.33 2dlmA2 GLN 19 HB3 0.06 -0.09 0.15 -0.04 2.02 2.09 2dlmA2 GLN 19 HG2 0.01 -0.02 -0.15 -0.04 2.40 2.20 2dlmA2 GLN 19 HG3 0.00 0.04 0.07 -0.04 2.39 2.46 2dlmA2 GLN 19 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 2dlmA2 GLN 19 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 2dlmA2 SER 20 H 0.03 -0.05 0.06 -0.55 8.46 7.95 2dlmA2 SER 20 HA -0.01 0.31 0.85 -0.75 4.49 4.89 2dlmA2 SER 20 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.94 2dlmA2 SER 20 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 2dlmA2 PRO 21 HA 0.00 0.15 0.37 -0.51 4.44 4.45 2dlmA2 PRO 21 HB2 -0.00 0.06 0.09 -0.04 2.28 2.38 2dlmA2 PRO 21 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2dlmA2 PRO 21 HG2 -0.01 0.03 0.01 -0.04 2.03 2.01 2dlmA2 PRO 21 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2dlmA2 PRO 21 HD2 -0.01 0.04 0.22 -0.04 3.68 3.88 2dlmA2 PRO 21 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 2dlmA2 LYS 22 H -0.00 -0.13 -0.72 -0.55 8.42 7.02 2dlmA2 LYS 22 HA 0.01 0.28 0.87 -0.75 4.32 4.72 2dlmA2 LYS 22 HB2 -0.02 0.05 0.01 -0.04 1.87 1.87 2dlmA2 LYS 22 HB3 -0.04 -0.08 0.02 -0.04 1.79 1.65 2dlmA2 LYS 22 HG2 -0.05 -0.06 -0.22 -0.04 1.46 1.08 2dlmA2 LYS 22 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2dlmA2 LYS 22 HD2 -0.05 -0.00 -0.04 -0.04 1.69 1.55 2dlmA2 LYS 22 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.63 2dlmA2 LYS 22 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.87 2dlmA2 LYS 22 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 2dlmA2 GLU 23 H 0.04 0.09 -0.13 -0.55 8.60 8.05 2dlmA2 GLU 23 HA 0.14 0.04 0.61 -0.75 4.29 4.33 2dlmA2 GLU 23 HB2 0.11 0.05 0.14 -0.04 2.09 2.35 2dlmA2 GLU 23 HB3 0.31 0.06 0.17 -0.04 1.99 2.49 2dlmA2 GLU 23 HG2 0.33 0.08 0.02 -0.04 2.34 2.72 2dlmA2 GLU 23 HG3 0.03 -0.04 -0.00 -0.04 2.34 2.29 2dlmA2 LEU 24 H 0.32 0.44 0.34 -0.55 8.37 8.93 2dlmA2 LEU 24 HA 0.12 0.19 0.83 -0.75 4.35 4.74 2dlmA2 LEU 24 HB2 0.25 0.11 -0.17 -0.04 1.64 1.79 2dlmA2 LEU 24 HB3 0.10 0.00 -0.26 -0.04 1.64 1.43 2dlmA2 LEU 24 HG 0.16 -0.08 -0.38 -0.04 1.64 1.29 2dlmA2 LEU 24 HD13 0.18 0.05 -0.32 -0.04 0.93 0.80 2dlmA2 LEU 24 HD23 0.09 0.01 -0.30 -0.04 0.89 0.66 2dlmA2 THR 25 H 0.07 0.20 0.04 -0.55 8.28 8.04 2dlmA2 THR 25 HA 0.04 0.05 0.78 -0.75 4.39 4.49 2dlmA2 THR 25 HB 0.01 0.01 0.11 -0.04 4.32 4.41 2dlmA2 THR 25 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.10 2dlmA2 LEU 26 H 0.15 0.22 0.10 -0.55 8.37 8.29 2dlmA2 LEU 26 HA -0.05 0.17 0.89 -0.75 4.35 4.61 2dlmA2 LEU 26 HB2 0.06 -0.02 -0.02 -0.04 1.64 1.61 2dlmA2 LEU 26 HB3 -0.06 0.05 0.02 -0.04 1.64 1.60 2dlmA2 LEU 26 HG 0.00 -0.11 -0.69 -0.04 1.64 0.80 2dlmA2 LEU 26 HD13 -0.25 0.01 -0.18 -0.04 0.93 0.47 2dlmA2 LEU 26 HD23 -0.20 0.00 -0.18 -0.04 0.89 0.46 2dlmA2 GLN 27 H -0.03 0.15 0.10 -0.55 8.47 8.15 2dlmA2 GLN 27 HA 0.05 0.13 0.88 -0.75 4.36 4.67 2dlmA2 GLN 27 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 2dlmA2 GLN 27 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 2dlmA2 GLN 27 HG2 0.02 0.19 -0.29 -0.04 2.40 2.29 2dlmA2 GLN 27 HG3 0.04 -0.19 0.09 -0.04 2.39 2.28 2dlmA2 GLN 27 HE21 0.02 -0.03 0.01 -0.04 6.97 6.94 2dlmA2 GLN 27 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2dlmA2 LYS 28 H 0.07 0.09 0.08 -0.55 8.42 8.11 2dlmA2 LYS 28 HA 0.06 0.11 -0.02 -0.75 4.32 3.72 2dlmA2 LYS 28 HB2 0.14 -0.20 0.14 -0.04 1.87 1.91 2dlmA2 LYS 28 HB3 0.07 0.02 0.15 -0.04 1.79 1.98 2dlmA2 LYS 28 HG2 -0.02 0.19 -0.15 -0.04 1.46 1.43 2dlmA2 LYS 28 HG3 0.16 -0.02 0.06 -0.04 1.46 1.62 2dlmA2 LYS 28 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2dlmA2 LYS 28 HD3 -0.00 0.04 -0.53 -0.04 1.68 1.15 2dlmA2 LYS 28 HE2 -0.09 0.06 -0.11 -0.04 2.99 2.81 2dlmA2 LYS 28 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2dlmA2 GLY 29 H -0.02 0.26 0.29 -0.55 8.43 8.41 2dlmA2 GLY 29 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 2dlmA2 GLY 29 HA3 -0.02 0.17 0.83 -0.51 4.01 4.49 2dlmA2 ASP 30 H -0.03 0.04 0.26 -0.55 8.40 8.13 2dlmA2 ASP 30 HA -0.03 0.20 0.99 -0.75 4.63 5.03 2dlmA2 ASP 30 HB2 -0.05 0.12 -0.00 -0.04 2.71 2.74 2dlmA2 ASP 30 HB3 -0.08 -0.06 0.10 -0.04 2.70 2.62 2dlmA2 ILE 31 H -0.02 0.21 0.12 -0.55 8.25 8.01 2dlmA2 ILE 31 HA -0.03 0.36 0.87 -0.75 4.18 4.62 2dlmA2 ILE 31 HB 0.01 -0.01 0.12 -0.04 1.89 1.97 2dlmA2 ILE 31 HG12 0.00 0.03 -0.11 -0.04 1.49 1.37 2dlmA2 ILE 31 HG13 -0.01 -0.03 -0.26 -0.04 1.21 0.87 2dlmA2 ILE 31 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 2dlmA2 ILE 31 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 2dlmA2 VAL 32 H -0.05 0.56 0.30 -0.55 8.24 8.49 2dlmA2 VAL 32 HA 0.03 0.19 0.85 -0.75 4.13 4.44 2dlmA2 VAL 32 HB -0.11 -0.08 0.01 -0.04 2.12 1.89 2dlmA2 VAL 32 HG13 -0.27 -0.02 -0.27 -0.04 0.97 0.37 2dlmA2 VAL 32 HG23 -0.31 0.00 -0.19 -0.04 0.95 0.41 2dlmA2 TYR 33 H 0.19 0.16 0.12 -0.55 8.29 8.21 2dlmA2 TYR 33 HA 0.03 0.17 0.96 -0.75 4.56 4.97 2dlmA2 TYR 33 HB2 0.05 0.00 -0.04 -0.04 3.06 3.02 2dlmA2 TYR 33 HB3 0.11 -0.02 0.12 -0.04 2.98 3.15 2dlmA2 TYR 33 HD2 -0.36 -0.04 -0.15 -0.04 7.15 6.55 2dlmA2 TYR 33 HE2 -0.18 -0.05 -0.07 -0.04 6.85 6.51 2dlmA2 ILE 34 H -0.26 0.27 0.11 -0.55 8.25 7.82 2dlmA2 ILE 34 HA 0.16 0.19 0.63 -0.75 4.18 4.40 2dlmA2 ILE 34 HB -0.16 0.08 0.18 -0.04 1.89 1.95 2dlmA2 ILE 34 HG12 0.04 -0.00 -0.03 -0.04 1.49 1.46 2dlmA2 ILE 34 HG13 0.29 0.01 -0.06 -0.04 1.21 1.41 2dlmA2 ILE 34 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.65 2dlmA2 ILE 34 HD13 0.04 0.02 -0.04 -0.04 0.88 0.86 2dlmA2 HIS 35 H 0.24 0.26 0.27 -0.55 8.41 8.64 2dlmA2 HIS 35 HA 0.05 0.16 0.73 -0.75 4.63 4.82 2dlmA2 HIS 35 HB2 0.10 -0.06 0.09 -0.04 3.26 3.35 2dlmA2 HIS 35 HB3 0.08 -0.00 -0.05 -0.04 3.20 3.19 2dlmA2 HIS 35 HD2 0.23 0.18 0.08 -0.04 6.97 7.42 2dlmA2 HIS 35 HE1 0.10 -0.01 -0.02 -0.04 7.75 7.78 2dlmA2 LYS 36 H 0.15 0.08 0.15 -0.55 8.42 8.24 2dlmA2 LYS 36 HA 0.04 0.27 0.84 -0.75 4.32 4.71 2dlmA2 LYS 36 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 2dlmA2 LYS 36 HB3 0.08 0.04 -0.14 -0.04 1.79 1.72 2dlmA2 LYS 36 HG2 0.07 -0.02 -0.06 -0.04 1.46 1.41 2dlmA2 LYS 36 HG3 0.04 -0.11 -0.36 -0.04 1.46 1.00 2dlmA2 LYS 36 HD2 0.03 0.03 -0.09 -0.04 1.69 1.63 2dlmA2 LYS 36 HD3 0.03 -0.00 -0.11 -0.04 1.68 1.55 2dlmA2 LYS 36 HE2 0.01 -0.10 -0.37 -0.04 2.99 2.49 2dlmA2 LYS 36 HE3 0.02 0.04 -0.32 -0.04 2.99 2.69 2dlmA2 GLU 37 H 0.01 0.22 0.08 -0.55 8.60 8.36 2dlmA2 GLU 37 HA -0.02 0.09 1.01 -0.75 4.29 4.62 2dlmA2 GLU 37 HB2 -0.01 0.01 -0.04 -0.04 2.09 2.01 2dlmA2 GLU 37 HB3 0.00 -0.01 0.11 -0.04 1.99 2.04 2dlmA2 GLU 37 HG2 0.00 -0.00 -0.40 -0.04 2.34 1.90 2dlmA2 GLU 37 HG3 -0.02 0.08 -0.04 -0.04 2.34 2.31 2dlmA2 VAL 38 H -0.01 0.07 0.07 -0.55 8.24 7.82 2dlmA2 VAL 38 HA 0.00 0.07 0.38 -0.75 4.13 3.84 2dlmA2 VAL 38 HB 0.08 -0.11 -0.24 -0.04 2.12 1.82 2dlmA2 VAL 38 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2dlmA2 VAL 38 HG23 -0.00 0.02 -0.31 -0.04 0.95 0.62 2dlmA2 ASP 39 H 0.10 0.59 0.06 -0.55 8.40 8.61 2dlmA2 ASP 39 HA 0.06 0.27 0.81 -0.75 4.63 5.02 2dlmA2 ASP 39 HB2 0.12 0.06 -0.11 -0.04 2.71 2.74 2dlmA2 ASP 39 HB3 0.38 -0.37 0.10 -0.04 2.70 2.77 2dlmA2 LYS 40 H 0.07 0.16 0.14 -0.55 8.42 8.24 2dlmA2 LYS 40 HA 0.01 0.13 0.35 -0.75 4.32 4.05 2dlmA2 LYS 40 HB2 0.05 -0.08 0.15 -0.04 1.87 1.95 2dlmA2 LYS 40 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 2dlmA2 LYS 40 HG2 0.02 0.00 0.07 -0.04 1.46 1.52 2dlmA2 LYS 40 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 2dlmA2 LYS 40 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2dlmA2 LYS 40 HD3 0.00 0.04 0.06 -0.04 1.68 1.74 2dlmA2 LYS 40 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2dlmA2 LYS 40 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2dlmA2 ASN 41 H 0.08 -0.15 -0.29 -0.55 8.53 7.63 2dlmA2 ASN 41 HA -0.09 0.28 0.92 -0.75 4.76 5.12 2dlmA2 ASN 41 HB2 -0.09 -0.04 0.07 -0.04 2.88 2.77 2dlmA2 ASN 41 HB3 -0.32 -0.11 0.02 -0.04 2.79 2.33 2dlmA2 ASN 41 HD21 -0.14 -0.05 0.02 -0.04 7.03 6.82 2dlmA2 ASN 41 HD22 -0.07 0.06 0.01 -0.04 7.74 7.70 2dlmA2 TRP 42 H 0.21 -0.17 -0.05 -0.55 7.97 7.41 2dlmA2 TRP 42 HA -0.17 0.06 0.63 -0.75 4.62 4.40 2dlmA2 TRP 42 HB2 -0.08 -0.09 0.08 -0.04 3.23 3.11 2dlmA2 TRP 42 HB3 -0.12 0.11 -0.01 -0.04 3.23 3.17 2dlmA2 TRP 42 HD1 -0.03 -0.09 0.03 -0.04 7.22 7.09 2dlmA2 TRP 42 HE1 -0.00 0.04 -0.01 -0.04 10.20 10.19 2dlmA2 TRP 42 HE3 -0.11 0.07 -0.33 -0.04 7.59 7.18 2dlmA2 TRP 42 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.46 2dlmA2 TRP 42 HZ3 -0.02 0.01 -0.08 -0.04 7.13 7.00 2dlmA2 TRP 42 HH2 0.07 0.02 0.00 -0.04 7.19 7.24 2dlmA2 LEU 43 H -0.26 0.71 0.38 -0.55 8.37 8.66 2dlmA2 LEU 43 HA -0.12 -0.11 1.02 -0.75 4.35 4.39 2dlmA2 LEU 43 HB2 -0.90 0.06 -0.05 -0.04 1.64 0.71 2dlmA2 LEU 43 HB3 -0.22 0.07 0.16 -0.04 1.64 1.62 2dlmA2 LEU 43 HG -0.23 -0.01 -0.42 -0.04 1.64 0.93 2dlmA2 LEU 43 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 2dlmA2 LEU 43 HD23 -0.07 0.07 -0.14 -0.04 0.89 0.71 2dlmA2 GLU 44 H -0.07 0.52 0.34 -0.55 8.60 8.85 2dlmA2 GLU 44 HA 0.07 0.18 1.05 -0.75 4.29 4.83 2dlmA2 GLU 44 HB2 0.03 -0.06 -0.05 -0.04 2.09 1.98 2dlmA2 GLU 44 HB3 0.09 -0.14 0.08 -0.04 1.99 1.98 2dlmA2 GLU 44 HG2 0.09 0.25 0.20 -0.04 2.34 2.84 2dlmA2 GLU 44 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.32 2dlmA2 GLY 45 H 0.27 0.51 0.32 -0.55 8.43 8.98 2dlmA2 GLY 45 HA2 0.35 0.15 0.68 -0.51 4.01 4.68 2dlmA2 GLY 45 HA3 0.40 0.02 0.23 -0.51 4.01 4.15 2dlmA2 GLU 46 H 0.23 0.27 0.19 -0.55 8.60 8.74 2dlmA2 GLU 46 HA 0.08 0.16 1.06 -0.75 4.29 4.84 2dlmA2 GLU 46 HB2 -0.09 0.01 -0.06 -0.04 2.09 1.91 2dlmA2 GLU 46 HB3 -0.08 -0.01 0.14 -0.04 1.99 1.99 2dlmA2 GLU 46 HG2 0.02 -0.02 -0.35 -0.04 2.34 1.94 2dlmA2 GLU 46 HG3 -0.00 0.06 -0.07 -0.04 2.34 2.29 2dlmA2 HIS 47 H 0.13 0.54 0.28 -0.55 8.41 8.81 2dlmA2 HIS 47 HA 0.06 0.14 1.01 -0.75 4.63 5.08 2dlmA2 HIS 47 HB2 0.01 0.00 -0.04 -0.04 3.26 3.20 2dlmA2 HIS 47 HB3 0.02 0.09 0.15 -0.04 3.20 3.42 2dlmA2 HIS 47 HD2 0.04 0.08 0.08 -0.04 6.97 7.13 2dlmA2 HIS 47 HE1 0.02 0.08 0.02 -0.04 7.75 7.83 2dlmA2 HIS 48 H -0.17 0.17 0.14 -0.55 8.41 8.00 2dlmA2 HIS 48 HA -0.15 0.06 0.28 -0.75 4.63 4.07 2dlmA2 HIS 48 HB2 -0.16 0.01 0.14 -0.04 3.26 3.21 2dlmA2 HIS 48 HB3 -0.40 -0.05 0.09 -0.04 3.20 2.79 2dlmA2 HIS 48 HD2 -0.07 0.00 0.05 -0.04 6.97 6.91 2dlmA2 HIS 48 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 2dlmA2 GLY 49 H -1.27 -0.10 -0.56 -0.55 8.43 5.95 2dlmA2 GLY 49 HA2 -0.26 0.05 0.47 -0.51 4.01 3.77 2dlmA2 GLY 49 HA3 0.03 -0.07 0.30 -0.51 4.01 3.76 2dlmA2 ARG 50 H 0.22 -0.02 0.10 -0.55 8.46 8.20 2dlmA2 ARG 50 HA 0.00 0.25 0.88 -0.75 4.34 4.71 2dlmA2 ARG 50 HB2 0.08 -0.09 0.01 -0.04 1.90 1.86 2dlmA2 ARG 50 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 2dlmA2 ARG 50 HG2 0.01 0.18 -0.15 -0.04 1.67 1.67 2dlmA2 ARG 50 HG3 0.05 -0.09 -0.21 -0.04 1.67 1.38 2dlmA2 ARG 50 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2dlmA2 ARG 50 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 2dlmA2 LEU 51 H 0.04 0.26 0.16 -0.55 8.37 8.28 2dlmA2 LEU 51 HA 0.08 0.04 0.93 -0.75 4.35 4.65 2dlmA2 LEU 51 HB2 0.02 0.01 -0.00 -0.04 1.64 1.63 2dlmA2 LEU 51 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 2dlmA2 LEU 51 HG 0.03 0.02 -0.28 -0.04 1.64 1.38 2dlmA2 LEU 51 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 2dlmA2 LEU 51 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 2dlmA2 GLY 52 H 0.11 0.29 0.16 -0.55 8.43 8.44 2dlmA2 GLY 52 HA2 0.06 0.07 0.50 -0.51 4.01 4.13 2dlmA2 GLY 52 HA3 0.09 0.19 0.26 -0.51 4.01 4.04 2dlmA2 ILE 53 H 0.13 0.38 0.33 -0.55 8.25 8.54 2dlmA2 ILE 53 HA 0.18 0.19 1.09 -0.75 4.18 4.90 2dlmA2 ILE 53 HB 0.08 -0.00 0.08 -0.04 1.89 2.01 2dlmA2 ILE 53 HG12 0.03 0.18 -0.25 -0.04 1.49 1.40 2dlmA2 ILE 53 HG13 0.12 -0.09 -0.21 -0.04 1.21 0.98 2dlmA2 ILE 53 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 2dlmA2 ILE 53 HD13 -0.29 -0.02 -0.12 -0.04 0.88 0.41 2dlmA2 PHE 54 H -0.01 0.70 0.37 -0.55 8.34 8.85 2dlmA2 PHE 54 HA 0.11 0.04 0.67 -0.75 4.62 4.68 2dlmA2 PHE 54 HB2 -0.21 0.04 0.05 -0.04 3.15 2.99 2dlmA2 PHE 54 HB3 0.03 -0.00 -0.26 -0.04 3.06 2.79 2dlmA2 PHE 54 HD2 -0.03 0.08 -0.27 -0.04 7.28 7.02 2dlmA2 PHE 54 HE2 0.02 0.03 -0.59 -0.04 7.38 6.80 2dlmA2 PHE 54 HZ 0.01 0.00 -0.25 -0.04 7.32 7.05 2dlmA2 PRO 55 HA -0.85 0.01 0.47 -0.51 4.44 3.56 2dlmA2 PRO 55 HB2 -0.34 -0.09 -0.01 -0.04 2.28 1.80 2dlmA2 PRO 55 HB3 -1.15 0.03 0.10 -0.04 2.02 0.97 2dlmA2 PRO 55 HG2 -0.69 0.04 0.01 -0.04 2.03 1.34 2dlmA2 PRO 55 HG3 -1.10 0.07 0.07 -0.04 2.03 1.02 2dlmA2 PRO 55 HD2 -0.67 0.16 0.22 -0.04 3.68 3.34 2dlmA2 PRO 55 HD3 -0.34 0.11 0.18 -0.04 3.65 3.55 2dlmA2 ALA 56 H -0.40 0.11 0.18 -0.55 8.40 7.75 2dlmA2 ALA 56 HA -0.07 0.16 0.66 -0.75 4.34 4.33 2dlmA2 ALA 56 HB3 -0.14 -0.00 0.15 -0.04 1.41 1.38 2dlmA2 ASN 57 H -0.16 -0.00 0.13 -0.55 8.53 7.95 2dlmA2 ASN 57 HA -0.06 0.14 0.38 -0.75 4.76 4.47 2dlmA2 ASN 57 HB2 -0.09 0.03 0.12 -0.04 2.88 2.90 2dlmA2 ASN 57 HB3 -0.11 -0.14 0.14 -0.04 2.79 2.64 2dlmA2 ASN 57 HD21 -0.18 -0.12 -0.05 -0.04 7.03 6.65 2dlmA2 ASN 57 HD22 -0.28 0.03 -0.12 -0.04 7.74 7.32 2dlmA2 TYR 58 H 0.11 -0.06 -0.31 -0.55 8.29 7.49 2dlmA2 TYR 58 HA 0.00 -0.01 0.26 -0.75 4.56 4.06 2dlmA2 TYR 58 HB2 -0.18 0.02 -0.13 -0.04 3.06 2.73 2dlmA2 TYR 58 HB3 -0.07 0.01 -0.11 -0.04 2.98 2.77 2dlmA2 TYR 58 HD2 -0.07 -0.03 -0.08 -0.04 7.15 6.93 2dlmA2 TYR 58 HE2 0.15 0.05 -0.05 -0.04 6.85 6.96 2dlmA2 VAL 59 H 0.07 0.39 -0.73 -0.55 8.24 7.42 2dlmA2 VAL 59 HA 0.01 0.16 1.08 -0.75 4.13 4.62 2dlmA2 VAL 59 HB 0.03 -0.13 -0.08 -0.04 2.12 1.90 2dlmA2 VAL 59 HG13 0.03 -0.07 -0.48 -0.04 0.97 0.41 2dlmA2 VAL 59 HG23 0.17 -0.01 -0.11 -0.04 0.95 0.97 2dlmA2 GLU 60 H -0.01 0.20 0.20 -0.55 8.60 8.44 2dlmA2 GLU 60 HA -0.01 0.08 0.66 -0.75 4.29 4.26 2dlmA2 GLU 60 HB2 -0.03 0.14 -0.18 -0.04 2.09 1.98 2dlmA2 GLU 60 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 2dlmA2 GLU 60 HG2 -0.02 -0.05 0.07 -0.04 2.34 2.30 2dlmA2 GLU 60 HG3 -0.02 -0.05 -0.03 -0.04 2.34 2.20 2dlmA2 VAL 61 H -0.01 0.10 0.11 -0.55 8.24 7.89 2dlmA2 VAL 61 HA -0.01 0.21 0.53 -0.75 4.13 4.10 2dlmA2 VAL 61 HB -0.01 -0.09 0.19 -0.04 2.12 2.17 2dlmA2 VAL 61 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.91 2dlmA2 VAL 61 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 2dlmA2 LEU 62 H -0.01 0.21 0.41 -0.55 8.37 8.44 2dlmA2 LEU 62 HA -0.01 0.00 0.46 -0.75 4.35 4.04 2dlmA2 LEU 62 HB2 -0.00 0.01 0.01 -0.04 1.64 1.61 2dlmA2 LEU 62 HB3 -0.01 -0.01 0.18 -0.04 1.64 1.77 2dlmA2 LEU 62 HG -0.02 0.04 0.17 -0.04 1.64 1.79 2dlmA2 LEU 62 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2dlmA2 LEU 62 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.89 2dlmA2 SER 63 H -0.01 0.16 0.30 -0.55 8.46 8.36 2dlmA2 SER 63 HA -0.00 0.06 0.59 -0.75 4.49 4.38 2dlmA2 SER 63 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 2dlmA2 SER 63 HB3 -0.01 0.14 -0.16 -0.04 3.93 3.86 2dlmA2 GLY 64 H -0.00 0.09 0.17 -0.55 8.43 8.14 2dlmA2 GLY 64 HA2 -0.00 0.22 0.74 -0.51 4.01 4.45 2dlmA2 GLY 64 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 2dlmA2 PRO 65 HA -0.00 0.15 0.37 -0.51 4.44 4.45 2dlmA2 PRO 65 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 2dlmA2 PRO 65 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 2dlmA2 PRO 65 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 2dlmA2 PRO 65 HG3 -0.00 0.07 0.07 -0.04 2.03 2.14 2dlmA2 PRO 65 HD2 -0.00 0.08 0.23 -0.04 3.68 3.94 2dlmA2 PRO 65 HD3 -0.00 0.19 0.19 -0.04 3.65 3.98 2dlmA2 SER 66 H -0.00 0.06 -0.18 -0.55 8.46 7.79 2dlmA2 SER 66 HA -0.00 0.10 0.38 -0.75 4.49 4.21 2dlmA2 SER 66 HB2 0.00 -0.07 0.06 -0.04 3.95 3.90 2dlmA2 SER 66 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2dlmA2 SER 67 H -0.00 0.00 -0.30 -0.55 8.46 7.62 2dlmA2 SER 67 HA -0.00 0.09 0.73 -0.75 4.49 4.56 2dlmA2 SER 67 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 2dlmA2 SER 67 HB3 -0.00 0.03 0.02 -0.04 3.93 3.93 2dlmA2 GLY 68 H -0.00 0.20 0.05 -0.55 8.43 8.13 2dlmA2 GLY 68 HA2 -0.00 0.22 0.59 -0.51 4.01 4.31 2dlmA2 GLY 68 HA3 -0.00 0.09 0.10 -0.51 4.01 3.68