============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 -12.776 0.385 4.761 -99.200 -91.000 TRP 22 1.040 5.482 18.051 -4.635 -99.200 -91.000 TRP6 22 1.020 3.099 17.730 -4.720 -99.200 -91.000 TRP 26 1.040 8.877 3.329 -0.109 -99.200 -91.000 TRP6 26 1.020 9.991 1.964 -1.724 -99.200 -91.000 TYR 28 0.840 1.317 -5.103 -4.164 -99.200 -91.000 HIS 36 0.900 4.848 2.507 -7.717 -99.200 -91.000 PHE 38 1.000 2.319 7.203 -2.804 -99.200 -91.000 TYR 40 0.840 0.651 11.454 1.765 -99.200 -91.000 PHE 50 1.000 1.417 0.474 2.961 -99.200 -91.000 HIS 51 0.900 4.744 5.124 7.666 -99.200 -91.000 HIS 65 0.900 -5.001 -7.568 2.486 -99.200 -91.000 HIS 66 0.900 -8.412 -13.380 5.233 -99.200 -91.000 HIS 67 0.900 -11.165 -7.854 0.596 -99.200 -91.000 HIS 68 0.900 -8.976 -11.929 -3.712 -99.200 -91.000 HIS 69 0.900 -17.501 -15.580 -6.364 -99.200 -91.000 HIS 70 0.900 -10.289 -14.154 -11.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA10 GLU 1 HA 0.05 -0.19 0.22 -0.75 4.29 3.61 2ddjA10 GLU 1 HB2 0.07 0.01 -0.04 -0.04 2.09 2.08 2ddjA10 GLU 1 HB3 0.16 0.11 0.03 -0.04 1.99 2.25 2ddjA10 GLU 1 HG2 0.08 0.01 0.05 -0.04 2.34 2.44 2ddjA10 GLU 1 HG3 0.12 0.02 0.03 -0.04 2.34 2.47 2ddjA10 ALA 2 H 0.07 -0.25 0.18 -0.55 8.40 7.86 2ddjA10 ALA 2 HA -0.38 0.35 0.51 -0.75 4.34 4.07 2ddjA10 ALA 2 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 2ddjA10 GLU 3 H 0.10 -0.09 0.17 -0.55 8.60 8.23 2ddjA10 GLU 3 HA -0.09 0.21 0.59 -0.75 4.29 4.24 2ddjA10 GLU 3 HB2 0.04 0.00 0.06 -0.04 2.09 2.16 2ddjA10 GLU 3 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2ddjA10 GLU 3 HG2 0.08 -0.04 -0.01 -0.04 2.34 2.32 2ddjA10 GLU 3 HG3 0.07 0.04 0.01 -0.04 2.34 2.41 2ddjA10 ALA 4 H 0.08 0.07 -0.04 -0.55 8.40 7.96 2ddjA10 ALA 4 HA -0.07 0.02 0.44 -0.75 4.34 3.98 2ddjA10 ALA 4 HB3 -0.32 0.03 0.07 -0.04 1.41 1.15 2ddjA10 GLU 5 H -0.17 0.66 0.46 -0.55 8.60 9.00 2ddjA10 GLU 5 HA -1.15 0.08 0.50 -0.75 4.29 2.96 2ddjA10 GLU 5 HB2 -0.10 -0.02 0.10 -0.04 2.09 2.03 2ddjA10 GLU 5 HB3 -0.18 -0.01 0.08 -0.04 1.99 1.84 2ddjA10 GLU 5 HG2 -0.21 0.20 0.07 -0.04 2.34 2.37 2ddjA10 GLU 5 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 2ddjA10 PHE 6 H 0.03 -0.06 -0.30 -0.55 8.34 7.45 2ddjA10 PHE 6 HA -0.02 0.11 0.52 -0.75 4.62 4.48 2ddjA10 PHE 6 HB2 -0.05 0.00 0.08 -0.04 3.15 3.14 2ddjA10 PHE 6 HB3 -0.06 0.02 -0.04 -0.04 3.06 2.94 2ddjA10 PHE 6 HD2 -0.02 0.07 0.03 -0.04 7.28 7.32 2ddjA10 PHE 6 HE2 -0.01 0.03 0.03 -0.04 7.38 7.40 2ddjA10 PHE 6 HZ -0.00 0.02 0.03 -0.04 7.32 7.33 2ddjA10 THR 7 H -2.11 0.09 0.03 -0.55 8.28 5.74 2ddjA10 THR 7 HA -0.30 0.10 0.48 -0.75 4.39 3.91 2ddjA10 THR 7 HB -0.57 -0.04 0.15 -0.04 4.32 3.82 2ddjA10 THR 7 HG23 -0.20 0.02 -0.06 -0.04 1.22 0.94 2ddjA10 ASP 8 H -0.03 0.32 0.22 -0.55 8.40 8.36 2ddjA10 ASP 8 HA -0.12 0.00 0.31 -0.75 4.63 4.07 2ddjA10 ASP 8 HB2 0.12 0.30 0.16 -0.04 2.71 3.25 2ddjA10 ASP 8 HB3 -0.04 -0.04 0.18 -0.04 2.70 2.76 2ddjA10 ALA 9 H -0.03 0.18 0.19 -0.55 8.40 8.20 2ddjA10 ALA 9 HA 0.04 0.03 0.32 -0.75 4.34 3.98 2ddjA10 ALA 9 HB3 0.19 0.02 0.02 -0.04 1.41 1.59 2ddjA10 CYS 10 H 0.03 0.05 -0.29 -0.55 8.50 7.75 2ddjA10 CYS 10 HA 0.12 0.05 0.21 -0.75 4.58 4.21 2ddjA10 CYS 10 HB2 0.01 0.11 -0.02 -0.04 2.97 3.04 2ddjA10 CYS 10 HB3 0.10 -0.04 -0.02 -0.04 2.97 2.96 2ddjA10 VAL 11 H 0.03 0.25 -0.41 -0.55 8.24 7.56 2ddjA10 VAL 11 HA 0.05 0.09 0.68 -0.75 4.13 4.19 2ddjA10 VAL 11 HB -0.06 0.06 0.06 -0.04 2.12 2.14 2ddjA10 VAL 11 HG13 -0.07 -0.02 0.06 -0.04 0.97 0.91 2ddjA10 VAL 11 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.81 2ddjA10 LEU 12 H 0.02 0.32 -0.26 -0.55 8.37 7.91 2ddjA10 LEU 12 HA -0.03 0.06 0.55 -0.75 4.35 4.18 2ddjA10 LEU 12 HB2 -0.05 -0.07 -0.12 -0.04 1.64 1.35 2ddjA10 LEU 12 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 2ddjA10 LEU 12 HG -0.03 0.28 -0.13 -0.04 1.64 1.71 2ddjA10 LEU 12 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2ddjA10 LEU 12 HD23 -0.02 -0.07 -0.06 -0.04 0.89 0.71 2ddjA10 PRO 13 HA -0.06 0.14 0.44 -0.51 4.44 4.46 2ddjA10 PRO 13 HB2 -0.05 0.13 0.07 -0.04 2.28 2.38 2ddjA10 PRO 13 HB3 -0.04 0.02 0.13 -0.04 2.02 2.08 2ddjA10 PRO 13 HG2 -0.03 -0.02 0.00 -0.04 2.03 1.94 2ddjA10 PRO 13 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2ddjA10 PRO 13 HD2 -0.03 0.00 0.18 -0.04 3.68 3.79 2ddjA10 PRO 13 HD3 -0.03 0.20 0.26 -0.04 3.65 4.04 2ddjA10 ALA 14 H -0.15 0.11 0.19 -0.55 8.40 8.00 2ddjA10 ALA 14 HA -0.31 0.17 0.73 -0.75 4.34 4.17 2ddjA10 ALA 14 HB3 -0.94 0.02 0.02 -0.04 1.41 0.47 2ddjA10 VAL 15 H 0.05 0.34 0.20 -0.55 8.24 8.27 2ddjA10 VAL 15 HA 0.08 0.12 0.72 -0.75 4.13 4.30 2ddjA10 VAL 15 HB 0.10 -0.17 0.02 -0.04 2.12 2.04 2ddjA10 VAL 15 HG13 0.11 0.01 -0.10 -0.04 0.97 0.95 2ddjA10 VAL 15 HG23 0.02 0.03 -0.27 -0.04 0.95 0.69 2ddjA10 GLN 16 H 0.15 0.09 0.15 -0.55 8.47 8.31 2ddjA10 GLN 16 HA 0.32 0.19 0.64 -0.75 4.36 4.77 2ddjA10 GLN 16 HB2 0.13 -0.06 0.16 -0.04 2.15 2.34 2ddjA10 GLN 16 HB3 0.31 0.09 -0.09 -0.04 2.02 2.28 2ddjA10 GLN 16 HG2 0.01 0.07 -0.21 -0.04 2.40 2.23 2ddjA10 GLN 16 HG3 0.08 -0.04 0.01 -0.04 2.39 2.40 2ddjA10 GLN 16 HE21 -1.44 0.02 -0.16 -0.04 6.97 5.35 2ddjA10 GLN 16 HE22 -0.92 -0.02 -0.07 -0.04 7.69 6.64 2ddjA10 GLY 17 H 0.16 0.04 0.08 -0.55 8.43 8.17 2ddjA10 GLY 17 HA2 0.11 0.07 0.31 -0.51 4.01 3.98 2ddjA10 GLY 17 HA3 0.08 0.21 0.73 -0.51 4.01 4.51 2ddjA10 PRO 18 HA 0.06 0.11 0.37 -0.51 4.44 4.47 2ddjA10 PRO 18 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2ddjA10 PRO 18 HB3 0.03 0.01 0.10 -0.04 2.02 2.11 2ddjA10 PRO 18 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 2ddjA10 PRO 18 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 2ddjA10 PRO 18 HD2 0.02 0.13 0.18 -0.04 3.68 3.97 2ddjA10 PRO 18 HD3 0.05 0.12 0.14 -0.04 3.65 3.92 2ddjA10 CYS 19 H -0.04 -0.01 -0.49 -0.55 8.50 7.42 2ddjA10 CYS 19 HA -0.15 0.06 0.43 -0.75 4.58 4.17 2ddjA10 CYS 19 HB2 -0.26 0.07 0.11 -0.04 2.97 2.85 2ddjA10 CYS 19 HB3 -0.33 -0.19 0.27 -0.04 2.97 2.67 2ddjA10 ARG 20 H -0.44 0.04 0.20 -0.55 8.46 7.71 2ddjA10 ARG 20 HA -1.14 0.20 0.51 -0.75 4.34 3.16 2ddjA10 ARG 20 HB2 -0.24 -0.05 0.03 -0.04 1.90 1.61 2ddjA10 ARG 20 HB3 -0.25 -0.02 0.15 -0.04 1.80 1.64 2ddjA10 ARG 20 HG2 0.04 -0.05 0.04 -0.04 1.67 1.65 2ddjA10 ARG 20 HG3 0.02 0.24 0.07 -0.04 1.67 1.96 2ddjA10 ARG 20 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.03 2ddjA10 ARG 20 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 2ddjA10 GLY 21 H -0.82 0.07 0.18 -0.55 8.43 7.32 2ddjA10 GLY 21 HA2 -0.61 0.15 0.77 -0.51 4.01 3.81 2ddjA10 GLY 21 HA3 -0.42 0.02 0.29 -0.51 4.01 3.39 2ddjA10 TRP 22 H -0.15 0.17 0.05 -0.55 7.97 7.49 2ddjA10 TRP 22 HA -0.09 0.38 0.94 -0.75 4.62 5.10 2ddjA10 TRP 22 HB2 -0.04 -0.03 0.09 -0.04 3.23 3.20 2ddjA10 TRP 22 HB3 -0.05 -0.00 -0.06 -0.04 3.23 3.08 2ddjA10 TRP 22 HD1 -0.03 -0.04 -0.05 -0.04 7.22 7.06 2ddjA10 TRP 22 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.07 2ddjA10 TRP 22 HE3 -0.07 0.17 -0.24 -0.04 7.59 7.41 2ddjA10 TRP 22 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.33 2ddjA10 TRP 22 HZ3 -0.04 -0.04 -0.32 -0.04 7.13 6.69 2ddjA10 TRP 22 HH2 -0.02 0.13 -0.08 -0.04 7.19 7.18 2ddjA10 GLU 23 H 0.10 0.72 0.21 -0.55 8.60 9.09 2ddjA10 GLU 23 HA 0.06 0.13 0.68 -0.75 4.29 4.40 2ddjA10 GLU 23 HB2 0.00 -0.03 -0.10 -0.04 2.09 1.93 2ddjA10 GLU 23 HB3 -0.00 -0.09 -0.13 -0.04 1.99 1.73 2ddjA10 GLU 23 HG2 0.25 -0.06 -0.10 -0.04 2.34 2.38 2ddjA10 GLU 23 HG3 0.18 0.06 -0.35 -0.04 2.34 2.19 2ddjA10 PRO 24 HA -0.15 0.21 0.76 -0.51 4.44 4.74 2ddjA10 PRO 24 HB2 -0.06 0.02 0.01 -0.04 2.28 2.21 2ddjA10 PRO 24 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.02 2ddjA10 PRO 24 HG2 0.06 0.01 0.15 -0.04 2.03 2.21 2ddjA10 PRO 24 HG3 0.04 0.01 0.10 -0.04 2.03 2.13 2ddjA10 PRO 24 HD2 0.05 0.05 0.27 -0.04 3.68 4.01 2ddjA10 PRO 24 HD3 0.05 0.23 0.18 -0.04 3.65 4.06 2ddjA10 ARG 25 H -0.49 0.59 0.37 -0.55 8.46 8.38 2ddjA10 ARG 25 HA 0.03 0.20 0.75 -0.75 4.34 4.56 2ddjA10 ARG 25 HB2 -1.07 -0.00 -0.05 -0.04 1.90 0.73 2ddjA10 ARG 25 HB3 -0.14 -0.04 0.15 -0.04 1.80 1.73 2ddjA10 ARG 25 HG2 -0.03 -0.02 -0.60 -0.04 1.67 0.98 2ddjA10 ARG 25 HG3 -0.35 -0.05 -0.12 -0.04 1.67 1.11 2ddjA10 ARG 25 HD2 -0.17 -0.02 -0.18 -0.04 3.22 2.81 2ddjA10 ARG 25 HD3 0.04 0.13 0.10 -0.04 3.22 3.45 2ddjA10 TRP 26 H 0.36 0.52 0.25 -0.55 7.97 8.55 2ddjA10 TRP 26 HA 0.22 0.24 0.76 -0.75 4.62 5.09 2ddjA10 TRP 26 HB2 0.21 -0.15 -0.18 -0.04 3.23 3.07 2ddjA10 TRP 26 HB3 0.16 0.03 -0.21 -0.04 3.23 3.17 2ddjA10 TRP 26 HD1 0.08 0.11 -0.58 -0.04 7.22 6.78 2ddjA10 TRP 26 HE1 0.06 0.06 -0.19 -0.04 10.20 10.10 2ddjA10 TRP 26 HE3 0.07 0.04 -0.32 -0.04 7.59 7.34 2ddjA10 TRP 26 HZ2 0.05 0.01 -0.05 -0.04 7.44 7.41 2ddjA10 TRP 26 HZ3 0.07 0.15 -0.18 -0.04 7.13 7.13 2ddjA10 TRP 26 HH2 0.06 0.03 -0.03 -0.04 7.19 7.20 2ddjA10 ALA 27 H 0.07 0.73 0.23 -0.55 8.40 8.88 2ddjA10 ALA 27 HA 0.30 0.03 0.53 -0.75 4.34 4.44 2ddjA10 ALA 27 HB3 -0.51 0.08 -0.06 -0.04 1.41 0.87 2ddjA10 TYR 28 H 0.24 0.14 0.03 -0.55 8.29 8.14 2ddjA10 TYR 28 HA 0.01 0.03 0.48 -0.75 4.56 4.33 2ddjA10 TYR 28 HB2 -0.03 0.03 -0.03 -0.04 3.06 2.98 2ddjA10 TYR 28 HB3 0.03 0.04 -0.00 -0.04 2.98 3.01 2ddjA10 TYR 28 HD2 0.01 0.19 -0.21 -0.04 7.15 7.10 2ddjA10 TYR 28 HE2 0.02 0.02 -0.28 -0.04 6.85 6.57 2ddjA10 SER 29 H -0.70 0.57 0.07 -0.55 8.46 7.85 2ddjA10 SER 29 HA -0.10 0.24 0.75 -0.75 4.49 4.63 2ddjA10 SER 29 HB2 0.01 0.20 0.18 -0.04 3.95 4.30 2ddjA10 SER 29 HB3 -0.02 -0.15 0.00 -0.04 3.93 3.72 2ddjA10 PRO 30 HA 0.08 0.10 0.48 -0.51 4.44 4.59 2ddjA10 PRO 30 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 2ddjA10 PRO 30 HB3 0.26 0.07 0.06 -0.04 2.02 2.37 2ddjA10 PRO 30 HG2 0.04 -0.05 0.09 -0.04 2.03 2.07 2ddjA10 PRO 30 HG3 0.11 0.16 0.11 -0.04 2.03 2.37 2ddjA10 PRO 30 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 2ddjA10 PRO 30 HD3 0.19 0.46 -0.01 -0.04 3.65 4.26 2ddjA10 LEU 31 H -0.02 0.20 -0.10 -0.55 8.37 7.90 2ddjA10 LEU 31 HA -0.01 0.09 0.40 -0.75 4.35 4.08 2ddjA10 LEU 31 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.57 2ddjA10 LEU 31 HB3 -0.02 0.03 0.07 -0.04 1.64 1.67 2ddjA10 LEU 31 HG -0.01 0.00 0.02 -0.04 1.64 1.61 2ddjA10 LEU 31 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2ddjA10 LEU 31 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2ddjA10 LEU 32 H -0.09 0.15 -0.70 -0.55 8.37 7.19 2ddjA10 LEU 32 HA -0.03 0.14 0.71 -0.75 4.35 4.41 2ddjA10 LEU 32 HB2 -0.06 0.09 0.05 -0.04 1.64 1.69 2ddjA10 LEU 32 HB3 -0.03 0.01 0.05 -0.04 1.64 1.63 2ddjA10 LEU 32 HG -0.05 -0.06 -0.28 -0.04 1.64 1.21 2ddjA10 LEU 32 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.73 2ddjA10 LEU 32 HD23 -0.05 0.00 0.02 -0.04 0.89 0.83 2ddjA10 GLN 33 H -0.08 0.11 -0.23 -0.55 8.47 7.72 2ddjA10 GLN 33 HA 0.03 -0.02 0.37 -0.75 4.36 3.98 2ddjA10 GLN 33 HB2 0.03 0.01 -0.07 -0.04 2.15 2.08 2ddjA10 GLN 33 HB3 0.03 0.07 0.05 -0.04 2.02 2.12 2ddjA10 GLN 33 HG2 0.15 -0.01 0.15 -0.04 2.40 2.65 2ddjA10 GLN 33 HG3 0.07 -0.03 0.07 -0.04 2.39 2.47 2ddjA10 GLN 33 HE21 0.09 0.05 0.21 -0.04 6.97 7.29 2ddjA10 GLN 33 HE22 0.05 -0.05 0.06 -0.04 7.69 7.72 2ddjA10 GLN 34 H -0.37 0.40 -0.21 -0.55 8.47 7.75 2ddjA10 GLN 34 HA 0.06 0.13 0.72 -0.75 4.36 4.52 2ddjA10 GLN 34 HB2 0.02 0.09 -0.32 -0.04 2.15 1.90 2ddjA10 GLN 34 HB3 0.02 0.02 -0.14 -0.04 2.02 1.87 2ddjA10 GLN 34 HG2 0.10 -0.22 0.17 -0.04 2.40 2.42 2ddjA10 GLN 34 HG3 0.08 0.02 0.09 -0.04 2.39 2.53 2ddjA10 GLN 34 HE21 0.16 0.58 0.09 -0.04 6.97 7.76 2ddjA10 GLN 34 HE22 0.12 -0.12 0.03 -0.04 7.69 7.68 2ddjA10 CYS 35 H 0.12 0.14 0.14 -0.55 8.50 8.36 2ddjA10 CYS 35 HA -0.01 0.19 0.81 -0.75 4.58 4.82 2ddjA10 CYS 35 HB2 0.25 -0.03 -0.01 -0.04 2.97 3.14 2ddjA10 CYS 35 HB3 0.45 -0.03 -0.17 -0.04 2.97 3.17 2ddjA10 HIS 36 H -0.13 0.66 0.32 -0.55 8.41 8.72 2ddjA10 HIS 36 HA 0.08 0.08 0.61 -0.75 4.63 4.64 2ddjA10 HIS 36 HB2 -0.08 0.01 0.11 -0.04 3.26 3.26 2ddjA10 HIS 36 HB3 -0.00 0.04 -0.15 -0.04 3.20 3.05 2ddjA10 HIS 36 HD2 -0.08 0.02 -0.09 -0.04 6.97 6.78 2ddjA10 HIS 36 HE1 -0.07 -0.08 -0.06 -0.04 7.75 7.50 2ddjA10 PRO 37 HA -1.03 0.20 0.64 -0.51 4.44 3.73 2ddjA10 PRO 37 HB2 -0.32 -0.01 -0.05 -0.04 2.28 1.85 2ddjA10 PRO 37 HB3 -0.67 0.04 0.08 -0.04 2.02 1.43 2ddjA10 PRO 37 HG2 -0.37 0.02 0.05 -0.04 2.03 1.68 2ddjA10 PRO 37 HG3 -1.58 -0.01 0.02 -0.04 2.03 0.43 2ddjA10 PRO 37 HD2 -0.21 0.11 0.20 -0.04 3.68 3.75 2ddjA10 PRO 37 HD3 -0.65 0.10 0.15 -0.04 3.65 3.21 2ddjA10 PHE 38 H -0.26 0.58 0.37 -0.55 8.34 8.48 2ddjA10 PHE 38 HA -0.06 0.06 0.44 -0.75 4.62 4.30 2ddjA10 PHE 38 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.12 2ddjA10 PHE 38 HB3 -0.03 0.13 -0.27 -0.04 3.06 2.85 2ddjA10 PHE 38 HD2 -0.05 0.05 -0.40 -0.04 7.28 6.84 2ddjA10 PHE 38 HE2 0.01 0.13 -0.23 -0.04 7.38 7.25 2ddjA10 PHE 38 HZ -0.21 0.01 0.01 -0.04 7.32 7.09 2ddjA10 VAL 39 H 0.09 0.15 0.11 -0.55 8.24 8.04 2ddjA10 VAL 39 HA -0.13 0.12 0.74 -0.75 4.13 4.11 2ddjA10 VAL 39 HB -0.20 -0.03 0.08 -0.04 2.12 1.93 2ddjA10 VAL 39 HG13 -0.37 0.00 -0.14 -0.04 0.97 0.42 2ddjA10 VAL 39 HG23 -0.21 -0.00 -0.05 -0.04 0.95 0.65 2ddjA10 TYR 40 H 0.01 0.54 0.33 -0.55 8.29 8.62 2ddjA10 TYR 40 HA 0.10 0.19 0.85 -0.75 4.56 4.96 2ddjA10 TYR 40 HB2 -0.48 0.03 -0.05 -0.04 3.06 2.52 2ddjA10 TYR 40 HB3 -0.33 0.15 0.06 -0.04 2.98 2.81 2ddjA10 TYR 40 HD2 0.04 0.16 0.05 -0.04 7.15 7.37 2ddjA10 TYR 40 HE2 0.03 0.05 -0.11 -0.04 6.85 6.79 2ddjA10 GLY 41 H -0.64 0.61 0.30 -0.55 8.43 8.15 2ddjA10 GLY 41 HA2 -0.17 0.34 0.87 -0.51 4.01 4.55 2ddjA10 GLY 41 HA3 -0.18 -0.03 0.26 -0.51 4.01 3.55 2ddjA10 GLY 42 H -2.07 0.18 0.02 -0.55 8.43 6.01 2ddjA10 GLY 42 HA2 -0.15 0.03 0.34 -0.51 4.01 3.72 2ddjA10 GLY 42 HA3 -0.20 0.07 0.46 -0.51 4.01 3.83 2ddjA10 CYS 43 H -0.26 0.18 -0.73 -0.55 8.50 7.14 2ddjA10 CYS 43 HA -0.01 0.11 0.55 -0.75 4.58 4.47 2ddjA10 CYS 43 HB2 -0.02 -0.10 0.19 -0.04 2.97 2.99 2ddjA10 CYS 43 HB3 -0.06 0.03 0.09 -0.04 2.97 2.98 2ddjA10 GLU 44 H 0.03 0.04 0.12 -0.55 8.60 8.25 2ddjA10 GLU 44 HA 0.10 0.05 0.41 -0.75 4.29 4.09 2ddjA10 GLU 44 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 2ddjA10 GLU 44 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 2ddjA10 GLU 44 HG2 0.03 0.02 0.05 -0.04 2.34 2.41 2ddjA10 GLU 44 HG3 0.04 0.04 0.10 -0.04 2.34 2.48 2ddjA10 GLY 45 H 0.13 0.33 0.23 -0.55 8.43 8.58 2ddjA10 GLY 45 HA2 0.16 -0.02 0.32 -0.51 4.01 3.95 2ddjA10 GLY 45 HA3 0.31 0.18 0.23 -0.51 4.01 4.22 2ddjA10 ASN 46 H 0.07 0.13 0.10 -0.55 8.53 8.28 2ddjA10 ASN 46 HA 0.02 0.15 0.61 -0.75 4.76 4.78 2ddjA10 ASN 46 HB2 -0.04 0.16 0.04 -0.04 2.88 3.00 2ddjA10 ASN 46 HB3 -0.02 -0.14 0.13 -0.04 2.79 2.73 2ddjA10 ASN 46 HD21 -0.03 0.39 -0.05 -0.04 7.03 7.30 2ddjA10 ASN 46 HD22 -0.01 -0.07 -0.13 -0.04 7.74 7.48 2ddjA10 GLY 47 H -0.01 0.15 0.13 -0.55 8.43 8.15 2ddjA10 GLY 47 HA2 -0.08 0.13 0.33 -0.51 4.01 3.88 2ddjA10 GLY 47 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2ddjA10 ASN 48 H -0.06 0.09 -0.37 -0.55 8.53 7.63 2ddjA10 ASN 48 HA 0.12 0.03 0.72 -0.75 4.76 4.88 2ddjA10 ASN 48 HB2 0.03 0.11 0.14 -0.04 2.88 3.12 2ddjA10 ASN 48 HB3 -0.09 0.03 -0.02 -0.04 2.79 2.67 2ddjA10 ASN 48 HD21 0.01 0.69 0.18 -0.04 7.03 7.87 2ddjA10 ASN 48 HD22 0.09 0.28 0.15 -0.04 7.74 8.21 2ddjA10 ASN 49 H -0.73 0.48 -0.14 -0.55 8.53 7.59 2ddjA10 ASN 49 HA 0.05 0.14 0.67 -0.75 4.76 4.86 2ddjA10 ASN 49 HB2 -0.21 0.12 -0.29 -0.04 2.88 2.46 2ddjA10 ASN 49 HB3 -0.38 -0.02 0.02 -0.04 2.79 2.37 2ddjA10 ASN 49 HD21 -0.84 0.05 -0.05 -0.04 7.03 6.15 2ddjA10 ASN 49 HD22 -2.52 -0.07 -0.05 -0.04 7.74 5.06 2ddjA10 PHE 50 H 0.13 0.66 0.30 -0.55 8.34 8.88 2ddjA10 PHE 50 HA -0.17 0.17 0.86 -0.75 4.62 4.73 2ddjA10 PHE 50 HB2 0.23 0.09 -0.04 -0.04 3.15 3.39 2ddjA10 PHE 50 HB3 0.09 -0.19 -0.03 -0.04 3.06 2.89 2ddjA10 PHE 50 HD2 0.09 -0.02 -0.17 -0.04 7.28 7.13 2ddjA10 PHE 50 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.35 2ddjA10 PHE 50 HZ 0.03 -0.03 0.04 -0.04 7.32 7.33 2ddjA10 HIS 51 H 0.20 0.10 0.18 -0.55 8.41 8.34 2ddjA10 HIS 51 HA 0.17 0.22 0.52 -0.75 4.63 4.78 2ddjA10 HIS 51 HB2 0.08 -0.08 0.04 -0.04 3.26 3.26 2ddjA10 HIS 51 HB3 0.08 0.04 0.12 -0.04 3.20 3.40 2ddjA10 HIS 51 HD2 0.12 -0.06 0.09 -0.04 6.97 7.07 2ddjA10 HIS 51 HE1 0.01 0.03 -0.02 -0.04 7.75 7.72 2ddjA10 SER 52 H 0.15 0.10 -0.07 -0.55 8.46 8.09 2ddjA10 SER 52 HA -0.42 0.24 0.59 -0.75 4.49 4.15 2ddjA10 SER 52 HB2 -0.22 -0.14 0.04 -0.04 3.95 3.59 2ddjA10 SER 52 HB3 -0.04 0.25 -0.16 -0.04 3.93 3.94 2ddjA10 ARG 53 H -0.96 0.20 0.09 -0.55 8.46 7.24 2ddjA10 ARG 53 HA -1.12 0.15 0.42 -0.75 4.34 3.04 2ddjA10 ARG 53 HB2 -1.26 0.07 0.09 -0.04 1.90 0.76 2ddjA10 ARG 53 HB3 -0.50 -0.06 0.13 -0.04 1.80 1.33 2ddjA10 ARG 53 HG2 -0.24 0.03 -0.02 -0.04 1.67 1.41 2ddjA10 ARG 53 HG3 -0.24 0.02 -0.16 -0.04 1.67 1.24 2ddjA10 ARG 53 HD2 -0.14 -0.04 -0.02 -0.04 3.22 2.99 2ddjA10 ARG 53 HD3 -0.35 0.01 -0.04 -0.04 3.22 2.80 2ddjA10 GLU 54 H -0.30 0.07 -0.07 -0.55 8.60 7.75 2ddjA10 GLU 54 HA -0.12 0.16 0.29 -0.75 4.29 3.86 2ddjA10 GLU 54 HB2 -0.11 0.09 0.08 -0.04 2.09 2.12 2ddjA10 GLU 54 HB3 -0.12 -0.08 0.09 -0.04 1.99 1.83 2ddjA10 GLU 54 HG2 -0.05 0.06 -0.22 -0.04 2.34 2.10 2ddjA10 GLU 54 HG3 -0.05 0.08 -0.03 -0.04 2.34 2.30 2ddjA10 SER 55 H -0.05 0.08 -0.12 -0.55 8.46 7.82 2ddjA10 SER 55 HA -0.00 0.12 0.23 -0.75 4.49 4.09 2ddjA10 SER 55 HB2 0.35 0.11 0.07 -0.04 3.95 4.44 2ddjA10 SER 55 HB3 0.16 0.05 0.08 -0.04 3.93 4.17 2ddjA10 CYS 56 H -0.10 0.25 -0.53 -0.55 8.50 7.58 2ddjA10 CYS 56 HA -1.19 0.02 0.44 -0.75 4.58 3.11 2ddjA10 CYS 56 HB2 0.20 0.06 0.01 -0.04 2.97 3.20 2ddjA10 CYS 56 HB3 0.02 0.18 0.02 -0.04 2.97 3.15 2ddjA10 GLU 57 H -0.14 0.46 -0.07 -0.55 8.60 8.30 2ddjA10 GLU 57 HA -0.05 0.36 0.44 -0.75 4.29 4.30 2ddjA10 GLU 57 HB2 -0.08 -0.04 0.07 -0.04 2.09 1.99 2ddjA10 GLU 57 HB3 -0.05 0.00 -0.05 -0.04 1.99 1.85 2ddjA10 GLU 57 HG2 0.04 0.08 0.06 -0.04 2.34 2.47 2ddjA10 GLU 57 HG3 -0.05 0.05 0.01 -0.04 2.34 2.31 2ddjA10 ASP 58 H -0.14 0.36 -0.26 -0.55 8.40 7.81 2ddjA10 ASP 58 HA -0.08 0.06 0.37 -0.75 4.63 4.22 2ddjA10 ASP 58 HB2 -0.05 -0.11 0.01 -0.04 2.71 2.52 2ddjA10 ASP 58 HB3 -0.06 0.03 0.09 -0.04 2.70 2.72 2ddjA10 ALA 59 H -0.39 0.29 -0.27 -0.55 8.40 7.48 2ddjA10 ALA 59 HA -0.09 -0.06 0.48 -0.75 4.34 3.92 2ddjA10 ALA 59 HB3 -0.70 -0.02 0.09 -0.04 1.41 0.74 2ddjA10 CYS 60 H -0.27 0.57 -0.12 -0.55 8.50 8.14 2ddjA10 CYS 60 HA -0.25 -0.05 0.22 -0.75 4.58 3.74 2ddjA10 CYS 60 HB2 -1.37 -0.08 -0.14 -0.04 2.97 1.33 2ddjA10 CYS 60 HB3 -0.96 0.00 -0.15 -0.04 2.97 1.82 2ddjA10 PRO 61 HA -0.22 -0.01 0.33 -0.51 4.44 4.04 2ddjA10 PRO 61 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 2ddjA10 PRO 61 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 2ddjA10 PRO 61 HG2 0.01 -0.02 0.19 -0.04 2.03 2.17 2ddjA10 PRO 61 HG3 0.08 0.06 0.15 -0.04 2.03 2.28 2ddjA10 PRO 61 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 2ddjA10 PRO 61 HD3 0.20 0.09 0.45 -0.04 3.65 4.36 2ddjA10 VAL 62 H -0.16 0.16 0.11 -0.55 8.24 7.80 2ddjA10 VAL 62 HA -0.07 0.08 0.65 -0.75 4.13 4.03 2ddjA10 VAL 62 HB -0.13 0.37 0.09 -0.04 2.12 2.40 2ddjA10 VAL 62 HG13 -0.06 -0.02 0.06 -0.04 0.97 0.90 2ddjA10 VAL 62 HG23 -0.08 0.01 -0.16 -0.04 0.95 0.68 2ddjA10 VAL 63 H -0.07 0.12 0.11 -0.55 8.24 7.86 2ddjA10 VAL 63 HA -0.05 0.01 0.60 -0.75 4.13 3.94 2ddjA10 VAL 63 HB -0.01 0.01 0.05 -0.04 2.12 2.12 2ddjA10 VAL 63 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 2ddjA10 VAL 63 HG23 -0.02 0.00 0.07 -0.04 0.95 0.95 2ddjA10 ASP 64 H -0.03 0.03 0.17 -0.55 8.40 8.02 2ddjA10 ASP 64 HA -0.12 0.07 0.30 -0.75 4.63 4.13 2ddjA10 ASP 64 HB2 -0.05 0.04 0.07 -0.04 2.71 2.73 2ddjA10 ASP 64 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 2ddjA10 HIS 65 H -0.03 0.15 0.09 -0.55 8.41 8.07 2ddjA10 HIS 65 HA -0.27 0.25 0.46 -0.75 4.63 4.32 2ddjA10 HIS 65 HB2 0.20 -0.02 0.14 -0.04 3.26 3.54 2ddjA10 HIS 65 HB3 -0.01 0.09 -0.14 -0.04 3.20 3.10 2ddjA10 HIS 65 HD2 -0.13 -0.13 -0.72 -0.04 6.97 5.94 2ddjA10 HIS 65 HE1 -0.05 0.25 0.06 -0.04 7.75 7.97 2ddjA10 HIS 66 H -0.47 0.35 0.27 -0.55 8.41 8.02 2ddjA10 HIS 66 HA 0.14 0.03 0.14 -0.75 4.63 4.18 2ddjA10 HIS 66 HB2 0.07 -0.03 0.02 -0.04 3.26 3.27 2ddjA10 HIS 66 HB3 0.06 -0.02 0.10 -0.04 3.20 3.30 2ddjA10 HIS 66 HD2 0.02 -0.05 0.05 -0.04 6.97 6.94 2ddjA10 HIS 66 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.61 2ddjA10 HIS 67 H 0.18 0.04 -0.26 -0.55 8.41 7.83 2ddjA10 HIS 67 HA 0.09 0.01 0.42 -0.75 4.63 4.40 2ddjA10 HIS 67 HB2 0.01 -0.02 0.11 -0.04 3.26 3.32 2ddjA10 HIS 67 HB3 0.03 -0.05 0.14 -0.04 3.20 3.28 2ddjA10 HIS 67 HD2 -0.05 0.04 0.13 -0.04 6.97 7.05 2ddjA10 HIS 67 HE1 -0.06 -0.06 0.08 -0.04 7.75 7.67 2ddjA10 HIS 68 H 0.25 0.43 0.49 -0.55 8.41 9.04 2ddjA10 HIS 68 HA 0.05 0.11 0.82 -0.75 4.63 4.86 2ddjA10 HIS 68 HB2 0.07 0.14 -0.04 -0.04 3.26 3.39 2ddjA10 HIS 68 HB3 0.07 -0.24 0.02 -0.04 3.20 3.00 2ddjA10 HIS 68 HD2 0.14 0.07 -0.59 -0.04 6.97 6.55 2ddjA10 HIS 68 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2ddjA10 HIS 69 H 0.26 -0.13 0.21 -0.55 8.41 8.21 2ddjA10 HIS 69 HA 0.09 0.17 0.51 -0.75 4.63 4.64 2ddjA10 HIS 69 HB2 0.06 0.04 -0.16 -0.04 3.26 3.17 2ddjA10 HIS 69 HB3 0.06 -0.00 -0.02 -0.04 3.20 3.20 2ddjA10 HIS 69 HD2 0.04 0.01 0.02 -0.04 6.97 7.00 2ddjA10 HIS 69 HE1 0.02 -0.01 0.05 -0.04 7.75 7.76 2ddjA10 HIS 70 H 0.30 -0.23 0.11 -0.55 8.41 8.05 2ddjA10 HIS 70 HA 0.09 0.13 0.16 -0.75 4.63 4.26 2ddjA10 HIS 70 HB2 0.09 0.12 0.02 -0.04 3.26 3.45 2ddjA10 HIS 70 HB3 0.08 -0.00 0.02 -0.04 3.20 3.26 2ddjA10 HIS 70 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 2ddjA10 HIS 70 HE1 0.03 0.01 0.01 -0.04 7.75 7.75