============================================================================= 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. TYR 11 0.840 -15.638 -11.811 -14.454 -99.200 -91.000 TYR 37 0.840 -1.319 -3.575 -3.576 -99.200 -91.000 HIS 38 0.900 -9.307 -1.813 -7.220 -99.200 -91.000 PHE 42 1.000 0.795 1.862 -3.824 -99.200 -91.000 HIS 48 0.900 -4.596 8.517 5.454 -99.200 -91.000 PHE 56 1.000 5.406 2.839 -3.537 -99.200 -91.000 HIS 65 0.900 5.303 5.688 6.405 -99.200 -91.000 PHE 70 1.000 11.839 7.238 4.005 -99.200 -91.000 HIS 71 0.900 13.089 11.761 1.154 -99.200 -91.000 PHE 74 1.000 12.402 7.397 9.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA2 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 2dloA2 GLY 1 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 2dloA2 SER 2 H -0.00 0.22 0.10 -0.55 8.46 8.23 2dloA2 SER 2 HA -0.00 0.08 0.57 -0.75 4.49 4.38 2dloA2 SER 2 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 2dloA2 SER 2 HB3 -0.00 0.10 -0.26 -0.04 3.93 3.73 2dloA2 SER 3 H -0.00 0.18 0.14 -0.55 8.46 8.23 2dloA2 SER 3 HA -0.00 0.16 0.88 -0.75 4.49 4.78 2dloA2 SER 3 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 2dloA2 SER 3 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.87 2dloA2 GLY 4 H -0.00 0.19 0.03 -0.55 8.43 8.10 2dloA2 GLY 4 HA2 -0.00 0.12 0.65 -0.51 4.01 4.26 2dloA2 GLY 4 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2dloA2 SER 5 H -0.00 0.19 0.04 -0.55 8.46 8.13 2dloA2 SER 5 HA -0.00 0.17 0.89 -0.75 4.49 4.79 2dloA2 SER 5 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.90 2dloA2 SER 5 HB3 -0.00 0.00 0.01 -0.04 3.93 3.89 2dloA2 SER 6 H -0.00 0.23 0.13 -0.55 8.46 8.27 2dloA2 SER 6 HA -0.00 0.14 0.94 -0.75 4.49 4.82 2dloA2 SER 6 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2dloA2 SER 6 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 2dloA2 GLY 7 H -0.00 0.16 0.08 -0.55 8.43 8.12 2dloA2 GLY 7 HA2 -0.01 0.21 0.87 -0.51 4.01 4.57 2dloA2 GLY 7 HA3 -0.01 0.03 0.30 -0.51 4.01 3.83 2dloA2 GLU 8 H -0.01 0.11 0.15 -0.55 8.60 8.30 2dloA2 GLU 8 HA 0.01 0.12 0.65 -0.75 4.29 4.32 2dloA2 GLU 8 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 2dloA2 GLU 8 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 2dloA2 GLU 8 HG2 0.01 -0.16 -0.15 -0.04 2.34 2.01 2dloA2 GLU 8 HG3 0.02 0.02 0.08 -0.04 2.34 2.41 2dloA2 GLY 9 H 0.03 0.15 0.10 -0.55 8.43 8.17 2dloA2 GLY 9 HA2 0.04 0.18 0.65 -0.51 4.01 4.37 2dloA2 GLY 9 HA3 0.06 0.04 0.30 -0.51 4.01 3.90 2dloA2 CYS 10 H 0.08 0.14 -0.00 -0.55 8.50 8.17 2dloA2 CYS 10 HA 0.12 0.22 1.00 -0.75 4.58 5.17 2dloA2 CYS 10 HB2 0.05 0.05 0.03 -0.04 2.97 3.06 2dloA2 CYS 10 HB3 0.05 0.01 -0.02 -0.04 2.97 2.97 2dloA2 TYR 11 H 0.09 0.34 0.15 -0.55 8.29 8.32 2dloA2 TYR 11 HA 0.00 0.06 0.40 -0.75 4.56 4.26 2dloA2 TYR 11 HB2 0.00 -0.02 0.10 -0.04 3.06 3.10 2dloA2 TYR 11 HB3 0.00 0.16 -0.26 -0.04 2.98 2.85 2dloA2 TYR 11 HD2 0.00 -0.02 -0.36 -0.04 7.15 6.73 2dloA2 TYR 11 HE2 0.00 0.01 -0.20 -0.04 6.85 6.62 2dloA2 VAL 12 H 0.06 0.16 0.13 -0.55 8.24 8.05 2dloA2 VAL 12 HA -0.21 0.18 0.92 -0.75 4.13 4.26 2dloA2 VAL 12 HB -0.06 0.03 0.03 -0.04 2.12 2.08 2dloA2 VAL 12 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 2dloA2 VAL 12 HG23 0.01 -0.01 0.07 -0.04 0.95 0.98 2dloA2 ALA 13 H -0.22 0.31 0.21 -0.55 8.40 8.16 2dloA2 ALA 13 HA -0.03 0.07 0.37 -0.75 4.34 3.99 2dloA2 ALA 13 HB3 -0.00 0.05 -0.17 -0.04 1.41 1.24 2dloA2 THR 14 H -0.01 0.15 0.08 -0.55 8.28 7.95 2dloA2 THR 14 HA -0.03 0.07 0.46 -0.75 4.39 4.13 2dloA2 THR 14 HB -0.01 0.02 0.09 -0.04 4.32 4.38 2dloA2 THR 14 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.21 2dloA2 LEU 15 H -0.07 0.46 0.38 -0.55 8.37 8.59 2dloA2 LEU 15 HA -0.03 0.07 0.67 -0.75 4.35 4.31 2dloA2 LEU 15 HB2 -0.05 0.14 -0.02 -0.04 1.64 1.67 2dloA2 LEU 15 HB3 -0.04 0.07 -0.18 -0.04 1.64 1.45 2dloA2 LEU 15 HG -0.16 0.18 -0.13 -0.04 1.64 1.48 2dloA2 LEU 15 HD13 -0.12 -0.01 -0.17 -0.04 0.93 0.59 2dloA2 LEU 15 HD23 -0.36 0.00 -0.24 -0.04 0.89 0.25 2dloA2 GLU 16 H -0.03 0.14 0.11 -0.55 8.60 8.27 2dloA2 GLU 16 HA -0.07 0.10 0.59 -0.75 4.29 4.16 2dloA2 GLU 16 HB2 -0.05 -0.04 0.04 -0.04 2.09 1.99 2dloA2 GLU 16 HB3 -0.09 0.03 -0.02 -0.04 1.99 1.87 2dloA2 GLU 16 HG2 -0.04 0.03 -0.05 -0.04 2.34 2.24 2dloA2 GLU 16 HG3 -0.03 0.01 0.00 -0.04 2.34 2.28 2dloA2 LYS 17 H -0.10 0.17 0.18 -0.55 8.42 8.11 2dloA2 LYS 17 HA -0.10 0.11 0.83 -0.75 4.32 4.40 2dloA2 LYS 17 HB2 -0.09 -0.01 0.12 -0.04 1.87 1.84 2dloA2 LYS 17 HB3 -0.10 0.05 -0.14 -0.04 1.79 1.56 2dloA2 LYS 17 HG2 -0.06 -0.05 -0.35 -0.04 1.46 0.95 2dloA2 LYS 17 HG3 -0.08 0.06 -0.13 -0.04 1.46 1.27 2dloA2 LYS 17 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 2dloA2 LYS 17 HD3 -0.05 0.03 -0.13 -0.04 1.68 1.48 2dloA2 LYS 17 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.86 2dloA2 LYS 17 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 2dloA2 CYS 18 H -0.24 0.68 0.32 -0.55 8.50 8.71 2dloA2 CYS 18 HA -0.38 0.18 0.47 -0.75 4.58 4.09 2dloA2 CYS 18 HB2 -1.23 0.12 0.20 -0.04 2.97 2.02 2dloA2 CYS 18 HB3 -0.30 -0.18 0.28 -0.04 2.97 2.73 2dloA2 ALA 19 H -0.64 0.32 0.38 -0.55 8.40 7.91 2dloA2 ALA 19 HA -0.18 0.21 0.76 -0.75 4.34 4.37 2dloA2 ALA 19 HB3 -0.68 0.02 0.18 -0.04 1.41 0.90 2dloA2 THR 20 H -0.06 -0.20 -0.46 -0.55 8.28 7.01 2dloA2 THR 20 HA 0.09 0.33 0.94 -0.75 4.39 4.99 2dloA2 THR 20 HB 0.12 -0.19 0.07 -0.04 4.32 4.28 2dloA2 THR 20 HG23 0.07 0.05 -0.11 -0.04 1.22 1.19 2dloA2 CYS 21 H 0.00 -0.16 0.09 -0.55 8.50 7.88 2dloA2 CYS 21 HA 0.03 0.31 0.87 -0.75 4.58 5.04 2dloA2 CYS 21 HB2 0.06 0.09 0.07 -0.04 2.97 3.15 2dloA2 CYS 21 HB3 0.08 0.03 -0.03 -0.04 2.97 3.01 2dloA2 SER 22 H -0.04 -0.11 -0.04 -0.55 8.46 7.72 2dloA2 SER 22 HA -0.06 0.24 0.33 -0.75 4.49 4.24 2dloA2 SER 22 HB2 -0.01 0.26 -0.02 -0.04 3.95 4.14 2dloA2 SER 22 HB3 -0.02 -0.03 0.19 -0.04 3.93 4.03 2dloA2 GLN 23 H -0.05 -0.02 0.08 -0.55 8.47 7.92 2dloA2 GLN 23 HA 0.02 0.30 0.90 -0.75 4.36 4.83 2dloA2 GLN 23 HB2 0.23 -0.19 -0.05 -0.04 2.15 2.10 2dloA2 GLN 23 HB3 0.13 0.11 -0.04 -0.04 2.02 2.18 2dloA2 GLN 23 HG2 0.04 0.10 -0.01 -0.04 2.40 2.49 2dloA2 GLN 23 HG3 0.05 0.11 -0.45 -0.04 2.39 2.06 2dloA2 GLN 23 HE21 0.06 0.05 -0.07 -0.04 6.97 6.97 2dloA2 GLN 23 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 2dloA2 PRO 24 HA -0.03 0.06 0.44 -0.51 4.44 4.40 2dloA2 PRO 24 HB2 -0.04 0.08 -0.05 -0.04 2.28 2.24 2dloA2 PRO 24 HB3 -0.07 0.05 0.08 -0.04 2.02 2.03 2dloA2 PRO 24 HG2 0.03 0.06 0.19 -0.04 2.03 2.27 2dloA2 PRO 24 HG3 -0.01 0.03 0.15 -0.04 2.03 2.16 2dloA2 PRO 24 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 2dloA2 PRO 24 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 2dloA2 ILE 25 H 0.00 0.53 0.33 -0.55 8.25 8.56 2dloA2 ILE 25 HA 0.27 -0.04 0.53 -0.75 4.18 4.19 2dloA2 ILE 25 HB 0.03 0.02 0.04 -0.04 1.89 1.94 2dloA2 ILE 25 HG12 -0.16 -0.11 -0.04 -0.04 1.49 1.14 2dloA2 ILE 25 HG13 -0.10 0.05 0.19 -0.04 1.21 1.31 2dloA2 ILE 25 HG23 0.15 -0.09 -0.24 -0.04 0.93 0.71 2dloA2 ILE 25 HD13 -0.10 -0.02 -0.31 -0.04 0.88 0.41 2dloA2 LEU 26 H 0.08 -0.07 0.19 -0.55 8.37 8.03 2dloA2 LEU 26 HA 0.06 0.23 0.81 -0.75 4.35 4.70 2dloA2 LEU 26 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 2dloA2 LEU 26 HB3 0.08 0.02 -0.01 -0.04 1.64 1.69 2dloA2 LEU 26 HG 0.08 0.11 -0.42 -0.04 1.64 1.38 2dloA2 LEU 26 HD13 0.11 0.03 -0.01 -0.04 0.93 1.02 2dloA2 LEU 26 HD23 0.15 0.05 -0.20 -0.04 0.89 0.86 2dloA2 ASP 27 H 0.03 -0.04 0.17 -0.55 8.40 8.01 2dloA2 ASP 27 HA 0.02 0.13 0.47 -0.75 4.63 4.49 2dloA2 ASP 27 HB2 -0.02 -0.10 0.23 -0.04 2.71 2.78 2dloA2 ASP 27 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 2dloA2 ARG 28 H 0.05 0.07 0.05 -0.55 8.46 8.07 2dloA2 ARG 28 HA 0.03 0.19 0.57 -0.75 4.34 4.37 2dloA2 ARG 28 HB2 0.02 0.15 -0.09 -0.04 1.90 1.94 2dloA2 ARG 28 HB3 0.03 -0.09 -0.04 -0.04 1.80 1.66 2dloA2 ARG 28 HG2 0.04 -0.08 -0.32 -0.04 1.67 1.27 2dloA2 ARG 28 HG3 0.03 0.01 -0.06 -0.04 1.67 1.61 2dloA2 ARG 28 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 2dloA2 ARG 28 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2dloA2 ILE 29 H 0.03 0.24 0.06 -0.55 8.25 8.03 2dloA2 ILE 29 HA 0.05 0.12 0.86 -0.75 4.18 4.46 2dloA2 ILE 29 HB 0.01 0.03 0.08 -0.04 1.89 1.97 2dloA2 ILE 29 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 2dloA2 ILE 29 HG13 0.03 -0.03 -0.31 -0.04 1.21 0.87 2dloA2 ILE 29 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.67 2dloA2 ILE 29 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.84 2dloA2 LEU 30 H 0.04 0.48 0.20 -0.55 8.37 8.55 2dloA2 LEU 30 HA -0.01 0.15 0.90 -0.75 4.35 4.64 2dloA2 LEU 30 HB2 0.01 -0.04 -0.13 -0.04 1.64 1.44 2dloA2 LEU 30 HB3 0.02 0.18 -0.11 -0.04 1.64 1.69 2dloA2 LEU 30 HG -0.09 0.07 -0.17 -0.04 1.64 1.40 2dloA2 LEU 30 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2dloA2 LEU 30 HD23 -0.36 -0.03 -0.44 -0.04 0.89 0.03 2dloA2 ARG 31 H -0.02 0.19 0.11 -0.55 8.46 8.19 2dloA2 ARG 31 HA 0.02 0.17 0.66 -0.75 4.34 4.45 2dloA2 ARG 31 HB2 -0.02 -0.02 0.13 -0.04 1.90 1.96 2dloA2 ARG 31 HB3 -0.00 0.03 -0.05 -0.04 1.80 1.74 2dloA2 ARG 31 HG2 -0.00 -0.01 -0.13 -0.04 1.67 1.49 2dloA2 ARG 31 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.64 2dloA2 ARG 31 HD2 -0.00 0.05 -0.06 -0.04 3.22 3.17 2dloA2 ARG 31 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 2dloA2 ALA 32 H 0.06 0.74 0.24 -0.55 8.40 8.90 2dloA2 ALA 32 HA -0.08 0.07 0.64 -0.75 4.34 4.22 2dloA2 ALA 32 HB3 -0.80 0.03 -0.13 -0.04 1.41 0.47 2dloA2 MET 33 H 0.09 0.20 0.10 -0.55 8.47 8.32 2dloA2 MET 33 HA 0.10 0.05 0.32 -0.75 4.52 4.24 2dloA2 MET 33 HB2 0.04 0.20 -0.20 -0.04 2.15 2.14 2dloA2 MET 33 HB3 0.11 0.03 0.23 -0.04 2.03 2.36 2dloA2 MET 33 HG2 0.32 -0.05 -0.11 -0.04 2.63 2.75 2dloA2 MET 33 HG3 0.11 0.04 -0.09 -0.04 2.56 2.58 2dloA2 MET 33 HE3 0.14 -0.00 0.02 -0.04 2.10 2.22 2dloA2 GLY 34 H 0.05 0.02 -0.49 -0.55 8.43 7.46 2dloA2 GLY 34 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 2dloA2 GLY 34 HA3 0.05 0.15 0.56 -0.51 4.01 4.26 2dloA2 LYS 35 H 0.19 0.25 -0.78 -0.55 8.42 7.54 2dloA2 LYS 35 HA 0.01 0.12 0.61 -0.75 4.32 4.31 2dloA2 LYS 35 HB2 0.37 0.08 0.06 -0.04 1.87 2.34 2dloA2 LYS 35 HB3 -0.31 -0.03 0.09 -0.04 1.79 1.49 2dloA2 LYS 35 HG2 -0.06 -0.02 0.08 -0.04 1.46 1.42 2dloA2 LYS 35 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 2dloA2 LYS 35 HD2 0.10 0.03 0.05 -0.04 1.69 1.82 2dloA2 LYS 35 HD3 -0.12 -0.01 0.07 -0.04 1.68 1.59 2dloA2 LYS 35 HE2 -0.06 -0.01 0.05 -0.04 2.99 2.93 2dloA2 LYS 35 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2dloA2 ALA 36 H -0.23 0.18 0.15 -0.55 8.40 7.95 2dloA2 ALA 36 HA 0.04 0.22 0.92 -0.75 4.34 4.78 2dloA2 ALA 36 HB3 -0.09 0.00 -0.07 -0.04 1.41 1.21 2dloA2 TYR 37 H 0.15 0.85 0.32 -0.55 8.29 9.06 2dloA2 TYR 37 HA -0.14 -0.08 0.93 -0.75 4.56 4.52 2dloA2 TYR 37 HB2 -0.06 0.13 -0.04 -0.04 3.06 3.05 2dloA2 TYR 37 HB3 0.04 -0.13 0.10 -0.04 2.98 2.96 2dloA2 TYR 37 HD2 -0.02 0.01 -0.27 -0.04 7.15 6.83 2dloA2 TYR 37 HE2 0.01 0.17 -0.15 -0.04 6.85 6.84 2dloA2 HIS 38 H 0.03 0.01 0.23 -0.55 8.41 8.14 2dloA2 HIS 38 HA 0.05 0.28 0.62 -0.75 4.63 4.82 2dloA2 HIS 38 HB2 0.07 -0.10 0.23 -0.04 3.26 3.42 2dloA2 HIS 38 HB3 0.05 0.04 0.15 -0.04 3.20 3.39 2dloA2 HIS 38 HD2 0.02 0.14 0.08 -0.04 6.97 7.17 2dloA2 HIS 38 HE1 0.01 0.05 -0.06 -0.04 7.75 7.69 2dloA2 PRO 39 HA 0.07 0.12 0.34 -0.51 4.44 4.46 2dloA2 PRO 39 HB2 0.04 0.08 0.05 -0.04 2.28 2.42 2dloA2 PRO 39 HB3 0.05 0.05 0.02 -0.04 2.02 2.10 2dloA2 PRO 39 HG2 0.04 0.04 -0.02 -0.04 2.03 2.04 2dloA2 PRO 39 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 2dloA2 PRO 39 HD2 0.13 0.01 0.27 -0.04 3.68 4.05 2dloA2 PRO 39 HD3 0.13 0.36 0.21 -0.04 3.65 4.32 2dloA2 GLY 40 H 0.14 -0.25 -0.83 -0.55 8.43 6.95 2dloA2 GLY 40 HA2 0.06 0.27 0.82 -0.51 4.01 4.66 2dloA2 GLY 40 HA3 0.05 0.03 0.16 -0.51 4.01 3.75 2dloA2 CYS 41 H 0.18 -0.18 -0.07 -0.55 8.50 7.88 2dloA2 CYS 41 HA 0.09 0.16 0.37 -0.75 4.58 4.45 2dloA2 CYS 41 HB2 0.22 -0.17 0.20 -0.04 2.97 3.18 2dloA2 CYS 41 HB3 0.16 0.05 -0.02 -0.04 2.97 3.11 2dloA2 PHE 42 H 0.24 0.19 -0.18 -0.55 8.34 8.04 2dloA2 PHE 42 HA -0.13 0.02 0.29 -0.75 4.62 4.04 2dloA2 PHE 42 HB2 -0.07 0.03 -0.03 -0.04 3.15 3.04 2dloA2 PHE 42 HB3 -0.09 -0.01 -0.11 -0.04 3.06 2.80 2dloA2 PHE 42 HD2 -0.38 0.05 -0.15 -0.04 7.28 6.76 2dloA2 PHE 42 HE2 -1.00 0.02 -0.12 -0.04 7.38 6.25 2dloA2 PHE 42 HZ -1.41 -0.07 -0.13 -0.04 7.32 5.67 2dloA2 THR 43 H -0.29 0.24 0.31 -0.55 8.28 7.99 2dloA2 THR 43 HA -0.17 0.12 0.81 -0.75 4.39 4.39 2dloA2 THR 43 HB -0.02 -0.16 -0.40 -0.04 4.32 3.69 2dloA2 THR 43 HG23 0.01 -0.02 -0.60 -0.04 1.22 0.57 2dloA2 CYS 44 H -0.15 0.36 0.21 -0.55 8.50 8.37 2dloA2 CYS 44 HA -0.28 0.24 0.45 -0.75 4.58 4.24 2dloA2 CYS 44 HB2 -0.11 0.13 0.24 -0.04 2.97 3.19 2dloA2 CYS 44 HB3 -0.13 -0.29 0.17 -0.04 2.97 2.68 2dloA2 VAL 45 H -0.25 0.24 0.30 -0.55 8.24 7.98 2dloA2 VAL 45 HA -0.23 0.28 0.77 -0.75 4.13 4.19 2dloA2 VAL 45 HB -0.12 0.06 0.09 -0.04 2.12 2.11 2dloA2 VAL 45 HG13 -0.25 -0.01 -0.00 -0.04 0.97 0.66 2dloA2 VAL 45 HG23 -0.28 -0.04 -0.14 -0.04 0.95 0.46 2dloA2 VAL 46 H -0.18 -0.16 0.07 -0.55 8.24 7.42 2dloA2 VAL 46 HA -0.14 0.30 0.78 -0.75 4.13 4.31 2dloA2 VAL 46 HB 0.01 -0.23 0.22 -0.04 2.12 2.07 2dloA2 VAL 46 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 2dloA2 VAL 46 HG23 0.10 0.02 -0.04 -0.04 0.95 0.99 2dloA2 CYS 47 H -0.09 -0.03 0.12 -0.55 8.50 7.96 2dloA2 CYS 47 HA 0.03 0.21 0.45 -0.75 4.58 4.52 2dloA2 CYS 47 HB2 0.02 0.11 0.03 -0.04 2.97 3.08 2dloA2 CYS 47 HB3 0.00 0.01 0.09 -0.04 2.97 3.03 2dloA2 HIS 48 H -0.27 -0.22 -0.50 -0.55 8.41 6.87 2dloA2 HIS 48 HA -0.06 0.33 0.11 -0.75 4.63 4.25 2dloA2 HIS 48 HB2 -0.02 0.21 -0.00 -0.04 3.26 3.42 2dloA2 HIS 48 HB3 -0.03 -0.01 0.08 -0.04 3.20 3.20 2dloA2 HIS 48 HD2 -0.04 0.05 -0.03 -0.04 6.97 6.90 2dloA2 HIS 48 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 2dloA2 ARG 49 H -0.04 -0.15 0.01 -0.55 8.46 7.73 2dloA2 ARG 49 HA 0.02 0.29 0.81 -0.75 4.34 4.71 2dloA2 ARG 49 HB2 0.01 0.10 -0.01 -0.04 1.90 1.96 2dloA2 ARG 49 HB3 0.01 0.02 -0.10 -0.04 1.80 1.70 2dloA2 ARG 49 HG2 -0.03 -0.21 0.06 -0.04 1.67 1.45 2dloA2 ARG 49 HG3 -0.02 0.05 -0.28 -0.04 1.67 1.38 2dloA2 ARG 49 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 2dloA2 ARG 49 HD3 0.02 0.14 -0.09 -0.04 3.22 3.24 2dloA2 GLY 50 H 0.02 0.17 0.12 -0.55 8.43 8.20 2dloA2 GLY 50 HA2 0.01 0.25 0.43 -0.51 4.01 4.20 2dloA2 GLY 50 HA3 0.03 0.06 0.38 -0.51 4.01 3.97 2dloA2 LEU 51 H -0.02 0.54 0.29 -0.55 8.37 8.63 2dloA2 LEU 51 HA 0.07 0.10 0.54 -0.75 4.35 4.31 2dloA2 LEU 51 HB2 -0.15 0.02 -0.07 -0.04 1.64 1.39 2dloA2 LEU 51 HB3 0.10 0.02 0.03 -0.04 1.64 1.75 2dloA2 LEU 51 HG -0.15 0.22 -0.02 -0.04 1.64 1.65 2dloA2 LEU 51 HD13 -0.48 -0.04 -0.26 -0.04 0.93 0.11 2dloA2 LEU 51 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 2dloA2 ASP 52 H 0.09 0.33 -0.76 -0.55 8.40 7.51 2dloA2 ASP 52 HA 0.09 0.11 0.81 -0.75 4.63 4.89 2dloA2 ASP 52 HB2 0.08 -0.03 -0.04 -0.04 2.71 2.69 2dloA2 ASP 52 HB3 0.07 0.02 0.08 -0.04 2.70 2.83 2dloA2 GLY 53 H 0.08 0.25 0.06 -0.55 8.43 8.28 2dloA2 GLY 53 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 2dloA2 GLY 53 HA3 0.04 0.22 0.88 -0.51 4.01 4.64 2dloA2 ILE 54 H 0.12 0.10 -0.17 -0.55 8.25 7.75 2dloA2 ILE 54 HA 0.05 0.22 0.86 -0.75 4.18 4.56 2dloA2 ILE 54 HB 0.08 0.06 -0.01 -0.04 1.89 1.98 2dloA2 ILE 54 HG12 0.08 -0.02 -0.38 -0.04 1.49 1.13 2dloA2 ILE 54 HG13 0.12 -0.06 -0.14 -0.04 1.21 1.08 2dloA2 ILE 54 HG23 0.04 0.04 -0.07 -0.04 0.93 0.90 2dloA2 ILE 54 HD13 0.05 0.01 -0.08 -0.04 0.88 0.82 2dloA2 PRO 55 HA -0.05 0.09 0.46 -0.51 4.44 4.43 2dloA2 PRO 55 HB2 -0.06 0.02 0.00 -0.04 2.28 2.20 2dloA2 PRO 55 HB3 -0.05 0.06 0.11 -0.04 2.02 2.11 2dloA2 PRO 55 HG2 0.01 -0.06 0.08 -0.04 2.03 2.02 2dloA2 PRO 55 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 2dloA2 PRO 55 HD2 0.04 0.08 0.22 -0.04 3.68 3.98 2dloA2 PRO 55 HD3 0.02 0.20 0.18 -0.04 3.65 4.01 2dloA2 PHE 56 H -0.35 0.29 0.24 -0.55 8.34 7.97 2dloA2 PHE 56 HA -0.07 -0.07 0.56 -0.75 4.62 4.29 2dloA2 PHE 56 HB2 -0.06 -0.09 -0.13 -0.04 3.15 2.83 2dloA2 PHE 56 HB3 0.01 0.16 -0.31 -0.04 3.06 2.88 2dloA2 PHE 56 HD2 0.06 0.09 -0.30 -0.04 7.28 7.09 2dloA2 PHE 56 HE2 0.04 0.01 -0.07 -0.04 7.38 7.32 2dloA2 PHE 56 HZ 0.05 -0.13 -0.03 -0.04 7.32 7.17 2dloA2 THR 57 H 0.10 0.41 0.10 -0.55 8.28 8.35 2dloA2 THR 57 HA -0.14 0.10 0.78 -0.75 4.39 4.37 2dloA2 THR 57 HB -0.43 0.03 -0.11 -0.04 4.32 3.77 2dloA2 THR 57 HG23 -1.11 0.04 0.03 -0.04 1.22 0.13 2dloA2 VAL 58 H -0.00 0.14 0.10 -0.55 8.24 7.93 2dloA2 VAL 58 HA 0.04 0.27 0.58 -0.75 4.13 4.27 2dloA2 VAL 58 HB 0.03 -0.14 -0.10 -0.04 2.12 1.87 2dloA2 VAL 58 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.74 2dloA2 VAL 58 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2dloA2 ASP 59 H 0.09 -0.10 0.07 -0.55 8.40 7.91 2dloA2 ASP 59 HA 0.13 0.31 0.87 -0.75 4.63 5.19 2dloA2 ASP 59 HB2 0.23 0.05 0.16 -0.04 2.71 3.11 2dloA2 ASP 59 HB3 0.39 0.14 -0.03 -0.04 2.70 3.16 2dloA2 ALA 60 H 0.11 0.22 0.15 -0.55 8.40 8.33 2dloA2 ALA 60 HA 0.05 0.12 0.40 -0.75 4.34 4.16 2dloA2 ALA 60 HB3 0.06 0.03 0.11 -0.04 1.41 1.58 2dloA2 THR 61 H 0.09 0.02 -0.32 -0.55 8.28 7.52 2dloA2 THR 61 HA 0.04 0.22 0.60 -0.75 4.39 4.50 2dloA2 THR 61 HB 0.04 0.07 0.15 -0.04 4.32 4.54 2dloA2 THR 61 HG23 0.05 0.02 -0.03 -0.04 1.22 1.21 2dloA2 SER 62 H 0.04 0.44 -0.76 -0.55 8.46 7.65 2dloA2 SER 62 HA 0.03 0.02 0.28 -0.75 4.49 4.06 2dloA2 SER 62 HB2 0.02 0.11 -0.13 -0.04 3.95 3.91 2dloA2 SER 62 HB3 0.02 -0.04 0.18 -0.04 3.93 4.06 2dloA2 GLN 63 H 0.03 -0.11 -0.33 -0.55 8.47 7.51 2dloA2 GLN 63 HA -0.17 0.27 0.85 -0.75 4.36 4.56 2dloA2 GLN 63 HB2 0.13 -0.15 0.04 -0.04 2.15 2.13 2dloA2 GLN 63 HB3 -0.53 -0.01 -0.05 -0.04 2.02 1.38 2dloA2 GLN 63 HG2 -0.05 0.10 -0.04 -0.04 2.40 2.37 2dloA2 GLN 63 HG3 0.03 0.11 -0.16 -0.04 2.39 2.33 2dloA2 GLN 63 HE21 0.06 0.04 -0.01 -0.04 6.97 7.02 2dloA2 GLN 63 HE22 0.08 0.01 -0.02 -0.04 7.69 7.72 2dloA2 ILE 64 H -0.25 0.33 0.04 -0.55 8.25 7.83 2dloA2 ILE 64 HA -0.10 0.01 0.19 -0.75 4.18 3.53 2dloA2 ILE 64 HB -0.47 0.08 0.11 -0.04 1.89 1.56 2dloA2 ILE 64 HG12 -0.17 -0.04 -0.13 -0.04 1.49 1.11 2dloA2 ILE 64 HG13 -0.21 0.07 -0.04 -0.04 1.21 0.99 2dloA2 ILE 64 HG23 -0.67 -0.03 -0.28 -0.04 0.93 -0.10 2dloA2 ILE 64 HD13 -0.66 0.02 -0.09 -0.04 0.88 0.11 2dloA2 HIS 65 H 0.02 0.75 0.40 -0.55 8.41 9.04 2dloA2 HIS 65 HA -0.02 -0.08 1.01 -0.75 4.63 4.79 2dloA2 HIS 65 HB2 0.22 0.18 0.22 -0.04 3.26 3.85 2dloA2 HIS 65 HB3 0.17 -0.12 0.04 -0.04 3.20 3.25 2dloA2 HIS 65 HD2 -0.00 -0.15 -0.02 -0.04 6.97 6.75 2dloA2 HIS 65 HE1 0.09 -0.08 -0.02 -0.04 7.75 7.69 2dloA2 CYS 66 H 0.04 0.04 0.19 -0.55 8.50 8.22 2dloA2 CYS 66 HA 0.07 0.14 0.44 -0.75 4.58 4.48 2dloA2 CYS 66 HB2 0.03 0.09 0.07 -0.04 2.97 3.13 2dloA2 CYS 66 HB3 0.00 0.07 0.14 -0.04 2.97 3.14 2dloA2 ILE 67 H 0.02 0.30 0.17 -0.55 8.25 8.19 2dloA2 ILE 67 HA -0.21 0.08 0.30 -0.75 4.18 3.60 2dloA2 ILE 67 HB -0.02 -0.05 0.06 -0.04 1.89 1.84 2dloA2 ILE 67 HG12 -0.03 0.09 -0.16 -0.04 1.49 1.34 2dloA2 ILE 67 HG13 -0.03 0.04 -0.06 -0.04 1.21 1.12 2dloA2 ILE 67 HG23 -0.26 0.02 -0.11 -0.04 0.93 0.54 2dloA2 ILE 67 HD13 -0.18 0.00 -0.11 -0.04 0.88 0.56 2dloA2 GLU 68 H 0.02 0.04 -0.35 -0.55 8.60 7.76 2dloA2 GLU 68 HA 0.09 0.09 0.32 -0.75 4.29 4.04 2dloA2 GLU 68 HB2 0.04 -0.15 0.07 -0.04 2.09 2.01 2dloA2 GLU 68 HB3 0.05 0.08 -0.02 -0.04 1.99 2.05 2dloA2 GLU 68 HG2 0.04 0.05 -0.00 -0.04 2.34 2.39 2dloA2 GLU 68 HG3 0.06 0.06 0.01 -0.04 2.34 2.43 2dloA2 ASP 69 H 0.06 -0.02 -0.09 -0.55 8.40 7.81 2dloA2 ASP 69 HA 0.04 0.06 0.34 -0.75 4.63 4.32 2dloA2 ASP 69 HB2 0.11 -0.08 0.15 -0.04 2.71 2.85 2dloA2 ASP 69 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2dloA2 PHE 70 H 0.22 0.32 -0.25 -0.55 8.34 8.08 2dloA2 PHE 70 HA 0.09 -0.04 0.26 -0.75 4.62 4.18 2dloA2 PHE 70 HB2 0.09 0.04 -0.02 -0.04 3.15 3.22 2dloA2 PHE 70 HB3 -0.08 0.02 -0.08 -0.04 3.06 2.88 2dloA2 PHE 70 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.13 2dloA2 PHE 70 HE2 -0.10 -0.01 -0.06 -0.04 7.38 7.17 2dloA2 PHE 70 HZ -0.23 -0.01 -0.04 -0.04 7.32 7.00 2dloA2 HIS 71 H 0.21 0.56 -0.21 -0.55 8.41 8.43 2dloA2 HIS 71 HA -0.04 -0.03 0.29 -0.75 4.63 4.09 2dloA2 HIS 71 HB2 0.11 0.17 0.21 -0.04 3.26 3.70 2dloA2 HIS 71 HB3 0.06 -0.02 -0.03 -0.04 3.20 3.16 2dloA2 HIS 71 HD2 0.09 -0.04 -0.09 -0.04 6.97 6.88 2dloA2 HIS 71 HE1 0.15 -0.03 -0.03 -0.04 7.75 7.80 2dloA2 ARG 72 H 0.15 0.49 0.08 -0.55 8.46 8.63 2dloA2 ARG 72 HA 0.03 0.06 0.38 -0.75 4.34 4.06 2dloA2 ARG 72 HB2 0.03 0.04 0.18 -0.04 1.90 2.11 2dloA2 ARG 72 HB3 -0.00 -0.04 0.00 -0.04 1.80 1.72 2dloA2 ARG 72 HG2 0.07 0.01 0.09 -0.04 1.67 1.79 2dloA2 ARG 72 HG3 0.03 -0.12 -0.03 -0.04 1.67 1.51 2dloA2 ARG 72 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.11 2dloA2 ARG 72 HD3 0.01 0.04 0.03 -0.04 3.22 3.25 2dloA2 LYS 73 H -0.03 0.69 -0.26 -0.55 8.42 8.27 2dloA2 LYS 73 HA -0.17 -0.06 0.37 -0.75 4.32 3.70 2dloA2 LYS 73 HB2 -0.13 0.25 0.14 -0.04 1.87 2.09 2dloA2 LYS 73 HB3 -0.56 -0.07 -0.02 -0.04 1.79 1.11 2dloA2 LYS 73 HG2 -0.22 -0.03 0.00 -0.04 1.46 1.17 2dloA2 LYS 73 HG3 -0.12 -0.02 -0.02 -0.04 1.46 1.25 2dloA2 LYS 73 HD2 -0.19 -0.09 -0.08 -0.04 1.69 1.29 2dloA2 LYS 73 HD3 -0.18 -0.03 -0.23 -0.04 1.68 1.19 2dloA2 LYS 73 HE2 -0.32 0.07 -0.03 -0.04 2.99 2.67 2dloA2 LYS 73 HE3 -0.28 -0.00 -0.04 -0.04 2.99 2.64 2dloA2 PHE 74 H 0.00 0.58 0.06 -0.55 8.34 8.42 2dloA2 PHE 74 HA -0.14 0.03 0.62 -0.75 4.62 4.39 2dloA2 PHE 74 HB2 -0.41 0.06 0.11 -0.04 3.15 2.87 2dloA2 PHE 74 HB3 -0.18 -0.08 0.21 -0.04 3.06 2.97 2dloA2 PHE 74 HD2 -0.41 0.20 0.08 -0.04 7.28 7.11 2dloA2 PHE 74 HE2 -0.13 -0.05 -0.00 -0.04 7.38 7.15 2dloA2 PHE 74 HZ -0.04 -0.09 -0.00 -0.04 7.32 7.15 2dloA2 ALA 75 H -0.04 0.46 -0.95 -0.55 8.40 7.32 2dloA2 ALA 75 HA -0.01 0.01 0.82 -0.75 4.34 4.41 2dloA2 ALA 75 HB3 0.00 -0.05 -0.19 -0.04 1.41 1.13 2dloA2 SER 76 H -0.02 0.10 0.08 -0.55 8.46 8.08 2dloA2 SER 76 HA -0.03 0.16 0.78 -0.75 4.49 4.65 2dloA2 SER 76 HB2 -0.04 0.02 0.06 -0.04 3.95 3.96 2dloA2 SER 76 HB3 -0.02 -0.05 0.14 -0.04 3.93 3.96 2dloA2 GLY 77 H -0.02 0.21 0.14 -0.55 8.43 8.22 2dloA2 GLY 77 HA2 -0.01 0.08 0.59 -0.51 4.01 4.16 2dloA2 GLY 77 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2dloA2 PRO 78 HA -0.00 0.07 0.42 -0.51 4.44 4.42 2dloA2 PRO 78 HB2 -0.00 0.09 0.08 -0.04 2.28 2.41 2dloA2 PRO 78 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2dloA2 PRO 78 HG2 0.00 0.03 -0.05 -0.04 2.03 1.97 2dloA2 PRO 78 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 2dloA2 PRO 78 HD2 -0.00 0.12 0.14 -0.04 3.68 3.90 2dloA2 PRO 78 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 2dloA2 SER 79 H -0.00 0.18 0.17 -0.55 8.46 8.26 2dloA2 SER 79 HA -0.00 0.21 0.86 -0.75 4.49 4.81 2dloA2 SER 79 HB2 -0.01 0.10 -0.11 -0.04 3.95 3.89 2dloA2 SER 79 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.82 2dloA2 SER 80 H -0.00 0.13 0.12 -0.55 8.46 8.16 2dloA2 SER 80 HA 0.00 0.12 0.45 -0.75 4.49 4.31 2dloA2 SER 80 HB2 0.00 0.07 0.00 -0.04 3.95 3.98 2dloA2 SER 80 HB3 0.00 0.02 0.09 -0.04 3.93 4.01 2dloA2 GLY 81 H -0.00 -0.00 -0.06 -0.55 8.43 7.82 2dloA2 GLY 81 HA2 -0.00 0.06 0.07 -0.51 4.01 3.62 2dloA2 GLY 81 HA3 0.00 0.28 0.66 -0.51 4.01 4.44