============================================================================= 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 -12.347 -6.922 1.054 -99.200 -91.000 TRP 22 1.040 6.025 18.080 -4.597 -99.200 -91.000 TRP6 22 1.020 3.808 17.410 -5.254 -99.200 -91.000 TRP 26 1.040 8.994 3.374 -0.096 -99.200 -91.000 TRP6 26 1.020 9.883 1.817 -1.668 -99.200 -91.000 TYR 28 0.840 0.681 -4.561 -3.853 -99.200 -91.000 HIS 36 0.900 4.789 2.872 -7.153 -99.200 -91.000 PHE 38 1.000 2.628 7.536 -2.953 -99.200 -91.000 TYR 40 0.840 0.749 11.755 1.378 -99.200 -91.000 PHE 50 1.000 2.053 0.531 3.386 -99.200 -91.000 HIS 51 0.900 7.311 8.448 5.517 -99.200 -91.000 HIS 65 0.900 -3.207 -8.500 -5.391 -99.200 -91.000 HIS 66 0.900 -7.617 -14.485 -6.463 -99.200 -91.000 HIS 67 0.900 -14.903 -10.962 -4.918 -99.200 -91.000 HIS 68 0.900 -8.099 -9.484 2.669 -99.200 -91.000 HIS 69 0.900 -13.945 -16.598 4.059 -99.200 -91.000 HIS 70 0.900 -11.813 -13.311 9.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA5 GLU 1 HA -0.02 -0.02 0.14 -0.75 4.29 3.63 2ddjA5 GLU 1 HB2 -0.00 0.12 0.23 -0.04 2.09 2.39 2ddjA5 GLU 1 HB3 -0.03 -0.09 0.17 -0.04 1.99 2.00 2ddjA5 GLU 1 HG2 -0.01 -0.03 0.09 -0.04 2.34 2.36 2ddjA5 GLU 1 HG3 -0.00 0.11 -0.12 -0.04 2.34 2.29 2ddjA5 ALA 2 H -0.02 0.25 0.09 -0.55 8.40 8.17 2ddjA5 ALA 2 HA 0.00 0.18 0.77 -0.75 4.34 4.54 2ddjA5 ALA 2 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2ddjA5 GLU 3 H -0.00 0.29 -0.30 -0.55 8.60 8.04 2ddjA5 GLU 3 HA 0.01 0.17 0.18 -0.75 4.29 3.90 2ddjA5 GLU 3 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 2ddjA5 GLU 3 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 2ddjA5 GLU 3 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.28 2ddjA5 GLU 3 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 2ddjA5 ALA 4 H 0.00 0.07 -0.58 -0.55 8.40 7.34 2ddjA5 ALA 4 HA 0.01 0.06 0.35 -0.75 4.34 4.02 2ddjA5 ALA 4 HB3 0.04 0.00 -0.02 -0.04 1.41 1.39 2ddjA5 GLU 5 H -0.04 0.53 -0.20 -0.55 8.60 8.34 2ddjA5 GLU 5 HA -0.85 0.03 0.74 -0.75 4.29 3.45 2ddjA5 GLU 5 HB2 -0.02 0.18 0.19 -0.04 2.09 2.39 2ddjA5 GLU 5 HB3 -0.09 -0.03 0.05 -0.04 1.99 1.89 2ddjA5 GLU 5 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 2ddjA5 GLU 5 HG3 0.11 0.00 -0.02 -0.04 2.34 2.39 2ddjA5 PHE 6 H 0.04 0.28 -0.08 -0.55 8.34 8.03 2ddjA5 PHE 6 HA -0.02 0.10 0.34 -0.75 4.62 4.28 2ddjA5 PHE 6 HB2 0.00 -0.11 -0.29 -0.04 3.15 2.71 2ddjA5 PHE 6 HB3 0.05 -0.01 -0.11 -0.04 3.06 2.95 2ddjA5 PHE 6 HD2 0.11 -0.02 -0.18 -0.04 7.28 7.15 2ddjA5 PHE 6 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 2ddjA5 PHE 6 HZ -0.02 -0.03 0.01 -0.04 7.32 7.23 2ddjA5 THR 7 H -0.50 0.16 0.04 -0.55 8.28 7.43 2ddjA5 THR 7 HA -0.02 0.07 0.75 -0.75 4.39 4.43 2ddjA5 THR 7 HB -0.22 -0.02 0.19 -0.04 4.32 4.23 2ddjA5 THR 7 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.11 2ddjA5 ASP 8 H 0.12 0.33 0.14 -0.55 8.40 8.45 2ddjA5 ASP 8 HA 0.25 0.18 0.70 -0.75 4.63 5.00 2ddjA5 ASP 8 HB2 0.45 0.13 -0.20 -0.04 2.71 3.05 2ddjA5 ASP 8 HB3 0.19 -0.13 -0.05 -0.04 2.70 2.68 2ddjA5 ALA 9 H 0.13 0.21 0.13 -0.55 8.40 8.33 2ddjA5 ALA 9 HA 0.08 0.09 0.49 -0.75 4.34 4.24 2ddjA5 ALA 9 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 2ddjA5 CYS 10 H 0.10 0.01 -0.20 -0.55 8.50 7.86 2ddjA5 CYS 10 HA 0.03 0.12 0.28 -0.75 4.58 4.26 2ddjA5 CYS 10 HB2 -0.13 0.07 -0.06 -0.04 2.97 2.81 2ddjA5 CYS 10 HB3 -0.01 -0.04 -0.02 -0.04 2.97 2.86 2ddjA5 VAL 11 H 0.12 0.11 -0.66 -0.55 8.24 7.26 2ddjA5 VAL 11 HA 0.07 0.11 0.80 -0.75 4.13 4.35 2ddjA5 VAL 11 HB 0.11 -0.08 0.18 -0.04 2.12 2.30 2ddjA5 VAL 11 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 2ddjA5 VAL 11 HG23 0.15 -0.00 -0.06 -0.04 0.95 0.99 2ddjA5 LEU 12 H 0.10 0.34 -0.23 -0.55 8.37 8.02 2ddjA5 LEU 12 HA 0.03 0.07 0.60 -0.75 4.35 4.29 2ddjA5 LEU 12 HB2 0.04 -0.08 0.02 -0.04 1.64 1.58 2ddjA5 LEU 12 HB3 0.06 0.00 0.25 -0.04 1.64 1.91 2ddjA5 LEU 12 HG 0.02 0.33 -0.09 -0.04 1.64 1.85 2ddjA5 LEU 12 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2ddjA5 LEU 12 HD23 0.03 -0.06 0.02 -0.04 0.89 0.84 2ddjA5 PRO 13 HA -0.03 0.13 0.48 -0.51 4.44 4.52 2ddjA5 PRO 13 HB2 -0.03 0.06 -0.01 -0.04 2.28 2.26 2ddjA5 PRO 13 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2ddjA5 PRO 13 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 2ddjA5 PRO 13 HG3 -0.01 0.08 0.09 -0.04 2.03 2.16 2ddjA5 PRO 13 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 2ddjA5 PRO 13 HD3 0.01 0.19 0.29 -0.04 3.65 4.10 2ddjA5 ALA 14 H -0.12 0.09 0.13 -0.55 8.40 7.96 2ddjA5 ALA 14 HA -0.29 0.16 0.52 -0.75 4.34 3.98 2ddjA5 ALA 14 HB3 -0.82 0.01 0.02 -0.04 1.41 0.58 2ddjA5 VAL 15 H -0.01 0.23 0.23 -0.55 8.24 8.13 2ddjA5 VAL 15 HA 0.08 0.11 0.82 -0.75 4.13 4.38 2ddjA5 VAL 15 HB 0.11 -0.15 0.20 -0.04 2.12 2.23 2ddjA5 VAL 15 HG13 0.11 -0.01 0.01 -0.04 0.97 1.04 2ddjA5 VAL 15 HG23 0.03 0.06 -0.02 -0.04 0.95 0.98 2ddjA5 GLN 16 H 0.19 0.14 0.20 -0.55 8.47 8.46 2ddjA5 GLN 16 HA 0.55 0.10 0.62 -0.75 4.36 4.88 2ddjA5 GLN 16 HB2 0.21 0.01 0.12 -0.04 2.15 2.46 2ddjA5 GLN 16 HB3 0.31 0.05 0.11 -0.04 2.02 2.44 2ddjA5 GLN 16 HG2 0.40 0.11 0.03 -0.04 2.40 2.90 2ddjA5 GLN 16 HG3 0.19 -0.02 0.06 -0.04 2.39 2.57 2ddjA5 GLN 16 HE21 0.04 0.55 0.15 -0.04 6.97 7.67 2ddjA5 GLN 16 HE22 -0.14 -0.10 0.03 -0.04 7.69 7.44 2ddjA5 GLY 17 H 0.19 -0.10 -0.03 -0.55 8.43 7.94 2ddjA5 GLY 17 HA2 0.13 0.01 0.34 -0.51 4.01 3.98 2ddjA5 GLY 17 HA3 0.12 0.23 0.58 -0.51 4.01 4.44 2ddjA5 PRO 18 HA 0.03 0.12 0.45 -0.51 4.44 4.53 2ddjA5 PRO 18 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2ddjA5 PRO 18 HB3 0.02 0.01 0.07 -0.04 2.02 2.07 2ddjA5 PRO 18 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.01 2ddjA5 PRO 18 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2ddjA5 PRO 18 HD2 0.02 0.19 0.15 -0.04 3.68 4.00 2ddjA5 PRO 18 HD3 0.05 0.09 0.13 -0.04 3.65 3.88 2ddjA5 CYS 19 H -0.08 0.05 -0.04 -0.55 8.50 7.88 2ddjA5 CYS 19 HA -0.15 0.08 0.44 -0.75 4.58 4.19 2ddjA5 CYS 19 HB2 -0.23 0.24 0.13 -0.04 2.97 3.06 2ddjA5 CYS 19 HB3 -0.22 -0.09 0.17 -0.04 2.97 2.79 2ddjA5 ARG 20 H -0.35 0.05 0.18 -0.55 8.46 7.79 2ddjA5 ARG 20 HA -1.54 0.24 0.68 -0.75 4.34 2.97 2ddjA5 ARG 20 HB2 -0.30 -0.06 0.10 -0.04 1.90 1.59 2ddjA5 ARG 20 HB3 -0.43 -0.01 0.13 -0.04 1.80 1.44 2ddjA5 ARG 20 HG2 -0.07 -0.05 0.01 -0.04 1.67 1.52 2ddjA5 ARG 20 HG3 0.00 0.01 0.00 -0.04 1.67 1.65 2ddjA5 ARG 20 HD2 -0.11 -0.02 -0.07 -0.04 3.22 2.98 2ddjA5 ARG 20 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 2ddjA5 GLY 21 H -0.60 0.03 -0.11 -0.55 8.43 7.21 2ddjA5 GLY 21 HA2 -0.52 0.10 0.69 -0.51 4.01 3.77 2ddjA5 GLY 21 HA3 -0.34 -0.00 0.26 -0.51 4.01 3.42 2ddjA5 TRP 22 H -0.03 0.21 0.10 -0.55 7.97 7.70 2ddjA5 TRP 22 HA -0.10 0.39 0.95 -0.75 4.62 5.11 2ddjA5 TRP 22 HB2 -0.03 -0.06 0.02 -0.04 3.23 3.11 2ddjA5 TRP 22 HB3 -0.04 -0.02 -0.07 -0.04 3.23 3.05 2ddjA5 TRP 22 HD1 -0.02 -0.07 -0.05 -0.04 7.22 7.04 2ddjA5 TRP 22 HE1 -0.02 -0.07 -0.02 -0.04 10.20 10.05 2ddjA5 TRP 22 HE3 -0.08 0.11 -0.31 -0.04 7.59 7.27 2ddjA5 TRP 22 HZ2 -0.01 -0.07 -0.02 -0.04 7.44 7.30 2ddjA5 TRP 22 HZ3 -0.02 0.04 -0.15 -0.04 7.13 6.95 2ddjA5 TRP 22 HH2 -0.01 -0.03 -0.06 -0.04 7.19 7.05 2ddjA5 GLU 23 H 0.17 0.81 0.25 -0.55 8.60 9.28 2ddjA5 GLU 23 HA 0.11 0.13 0.73 -0.75 4.29 4.51 2ddjA5 GLU 23 HB2 0.04 -0.00 -0.19 -0.04 2.09 1.90 2ddjA5 GLU 23 HB3 -0.01 -0.01 -0.10 -0.04 1.99 1.82 2ddjA5 GLU 23 HG2 0.22 -0.03 -0.09 -0.04 2.34 2.40 2ddjA5 GLU 23 HG3 0.18 0.01 -0.27 -0.04 2.34 2.22 2ddjA5 PRO 24 HA -0.08 0.18 0.76 -0.51 4.44 4.79 2ddjA5 PRO 24 HB2 0.08 0.03 0.07 -0.04 2.28 2.42 2ddjA5 PRO 24 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2ddjA5 PRO 24 HG2 0.17 0.02 0.19 -0.04 2.03 2.37 2ddjA5 PRO 24 HG3 0.09 0.01 0.10 -0.04 2.03 2.19 2ddjA5 PRO 24 HD2 0.14 0.08 0.25 -0.04 3.68 4.11 2ddjA5 PRO 24 HD3 0.09 0.13 0.10 -0.04 3.65 3.94 2ddjA5 ARG 25 H -0.31 0.59 0.46 -0.55 8.46 8.66 2ddjA5 ARG 25 HA 0.05 0.22 0.93 -0.75 4.34 4.78 2ddjA5 ARG 25 HB2 -0.98 -0.01 0.03 -0.04 1.90 0.89 2ddjA5 ARG 25 HB3 -0.13 -0.03 0.21 -0.04 1.80 1.82 2ddjA5 ARG 25 HG2 -0.11 -0.01 -0.42 -0.04 1.67 1.09 2ddjA5 ARG 25 HG3 -0.50 -0.04 -0.08 -0.04 1.67 1.01 2ddjA5 ARG 25 HD2 -0.46 -0.01 -0.18 -0.04 3.22 2.54 2ddjA5 ARG 25 HD3 -0.81 0.12 -0.02 -0.04 3.22 2.47 2ddjA5 TRP 26 H 0.40 0.55 0.27 -0.55 7.97 8.64 2ddjA5 TRP 26 HA 0.24 0.24 0.67 -0.75 4.62 5.01 2ddjA5 TRP 26 HB2 0.21 -0.20 -0.36 -0.04 3.23 2.84 2ddjA5 TRP 26 HB3 0.08 0.03 -0.26 -0.04 3.23 3.04 2ddjA5 TRP 26 HD1 0.14 0.06 -0.83 -0.04 7.22 6.55 2ddjA5 TRP 26 HE1 0.08 0.07 -0.15 -0.04 10.20 10.16 2ddjA5 TRP 26 HE3 0.00 0.03 -0.41 -0.04 7.59 7.17 2ddjA5 TRP 26 HZ2 0.05 0.00 -0.03 -0.04 7.44 7.42 2ddjA5 TRP 26 HZ3 0.04 0.23 -0.17 -0.04 7.13 7.19 2ddjA5 TRP 26 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 2ddjA5 ALA 27 H 0.01 0.70 0.22 -0.55 8.40 8.79 2ddjA5 ALA 27 HA 0.33 0.00 0.38 -0.75 4.34 4.30 2ddjA5 ALA 27 HB3 -0.38 0.08 -0.05 -0.04 1.41 1.02 2ddjA5 TYR 28 H 0.22 0.13 0.03 -0.55 8.29 8.12 2ddjA5 TYR 28 HA -0.03 0.04 0.42 -0.75 4.56 4.24 2ddjA5 TYR 28 HB2 -0.04 0.02 -0.03 -0.04 3.06 2.97 2ddjA5 TYR 28 HB3 0.05 0.04 0.02 -0.04 2.98 3.04 2ddjA5 TYR 28 HD2 0.00 0.14 -0.28 -0.04 7.15 6.98 2ddjA5 TYR 28 HE2 0.02 0.05 -0.28 -0.04 6.85 6.61 2ddjA5 SER 29 H -0.72 0.56 0.01 -0.55 8.46 7.76 2ddjA5 SER 29 HA -0.13 0.23 0.70 -0.75 4.49 4.53 2ddjA5 SER 29 HB2 -0.01 0.21 0.20 -0.04 3.95 4.30 2ddjA5 SER 29 HB3 -0.06 -0.16 0.05 -0.04 3.93 3.73 2ddjA5 PRO 30 HA -0.09 0.11 0.49 -0.51 4.44 4.44 2ddjA5 PRO 30 HB2 -0.22 -0.01 0.02 -0.04 2.28 2.03 2ddjA5 PRO 30 HB3 -0.24 0.14 0.12 -0.04 2.02 2.00 2ddjA5 PRO 30 HG2 -0.06 -0.06 0.06 -0.04 2.03 1.93 2ddjA5 PRO 30 HG3 -0.00 0.14 -0.00 -0.04 2.03 2.12 2ddjA5 PRO 30 HD2 -0.03 0.08 0.05 -0.04 3.68 3.73 2ddjA5 PRO 30 HD3 0.16 0.35 -0.21 -0.04 3.65 3.92 2ddjA5 LEU 31 H -0.09 0.19 -0.09 -0.55 8.37 7.83 2ddjA5 LEU 31 HA -0.06 0.10 0.42 -0.75 4.35 4.07 2ddjA5 LEU 31 HB2 -0.06 -0.02 0.05 -0.04 1.64 1.57 2ddjA5 LEU 31 HB3 -0.05 0.04 0.01 -0.04 1.64 1.60 2ddjA5 LEU 31 HG -0.05 -0.04 0.02 -0.04 1.64 1.52 2ddjA5 LEU 31 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2ddjA5 LEU 31 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2ddjA5 LEU 32 H -0.13 0.12 -0.61 -0.55 8.37 7.20 2ddjA5 LEU 32 HA -0.06 0.14 0.73 -0.75 4.35 4.41 2ddjA5 LEU 32 HB2 -0.09 0.07 0.10 -0.04 1.64 1.67 2ddjA5 LEU 32 HB3 -0.05 0.02 0.07 -0.04 1.64 1.63 2ddjA5 LEU 32 HG -0.08 -0.07 -0.18 -0.04 1.64 1.26 2ddjA5 LEU 32 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 2ddjA5 LEU 32 HD23 -0.07 0.01 0.02 -0.04 0.89 0.81 2ddjA5 GLN 33 H -0.13 0.09 -0.40 -0.55 8.47 7.48 2ddjA5 GLN 33 HA 0.02 -0.02 0.37 -0.75 4.36 3.98 2ddjA5 GLN 33 HB2 0.02 0.02 -0.11 -0.04 2.15 2.04 2ddjA5 GLN 33 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 2ddjA5 GLN 33 HG2 0.17 -0.02 0.10 -0.04 2.40 2.61 2ddjA5 GLN 33 HG3 0.09 -0.04 0.04 -0.04 2.39 2.43 2ddjA5 GLN 33 HE21 0.07 0.01 0.06 -0.04 6.97 7.07 2ddjA5 GLN 33 HE22 0.10 -0.01 0.08 -0.04 7.69 7.82 2ddjA5 GLN 34 H -0.40 0.36 -0.27 -0.55 8.47 7.62 2ddjA5 GLN 34 HA 0.05 0.13 0.70 -0.75 4.36 4.49 2ddjA5 GLN 34 HB2 0.02 0.08 -0.35 -0.04 2.15 1.86 2ddjA5 GLN 34 HB3 0.00 0.02 -0.10 -0.04 2.02 1.90 2ddjA5 GLN 34 HG2 0.08 -0.04 0.16 -0.04 2.40 2.56 2ddjA5 GLN 34 HG3 0.09 0.06 0.20 -0.04 2.39 2.71 2ddjA5 GLN 34 HE21 0.04 0.02 0.06 -0.04 6.97 7.05 2ddjA5 GLN 34 HE22 0.03 -0.06 0.02 -0.04 7.69 7.65 2ddjA5 CYS 35 H 0.09 0.18 0.16 -0.55 8.50 8.37 2ddjA5 CYS 35 HA -0.04 0.19 0.76 -0.75 4.58 4.73 2ddjA5 CYS 35 HB2 0.15 -0.02 0.00 -0.04 2.97 3.07 2ddjA5 CYS 35 HB3 0.34 -0.03 -0.21 -0.04 2.97 3.03 2ddjA5 HIS 36 H -0.17 0.62 0.32 -0.55 8.41 8.64 2ddjA5 HIS 36 HA 0.05 0.11 0.77 -0.75 4.63 4.81 2ddjA5 HIS 36 HB2 -0.14 0.03 0.11 -0.04 3.26 3.22 2ddjA5 HIS 36 HB3 -0.04 0.01 -0.15 -0.04 3.20 2.97 2ddjA5 HIS 36 HD2 -0.12 0.02 -0.02 -0.04 6.97 6.80 2ddjA5 HIS 36 HE1 -0.19 -0.06 -0.07 -0.04 7.75 7.38 2ddjA5 PRO 37 HA -1.25 0.18 0.74 -0.51 4.44 3.60 2ddjA5 PRO 37 HB2 -0.48 0.01 -0.01 -0.04 2.28 1.75 2ddjA5 PRO 37 HB3 -1.34 0.03 0.08 -0.04 2.02 0.75 2ddjA5 PRO 37 HG2 -0.40 0.02 0.05 -0.04 2.03 1.66 2ddjA5 PRO 37 HG3 -1.07 -0.01 0.05 -0.04 2.03 0.96 2ddjA5 PRO 37 HD2 -0.29 0.11 0.20 -0.04 3.68 3.66 2ddjA5 PRO 37 HD3 -0.75 0.11 0.21 -0.04 3.65 3.18 2ddjA5 PHE 38 H -0.18 0.65 0.30 -0.55 8.34 8.56 2ddjA5 PHE 38 HA -0.10 0.06 0.38 -0.75 4.62 4.20 2ddjA5 PHE 38 HB2 0.01 -0.03 0.04 -0.04 3.15 3.14 2ddjA5 PHE 38 HB3 0.04 0.14 -0.27 -0.04 3.06 2.93 2ddjA5 PHE 38 HD2 -0.03 0.04 -0.44 -0.04 7.28 6.81 2ddjA5 PHE 38 HE2 0.06 0.10 -0.40 -0.04 7.38 7.10 2ddjA5 PHE 38 HZ -0.13 0.08 -0.04 -0.04 7.32 7.19 2ddjA5 VAL 39 H 0.04 0.18 0.10 -0.55 8.24 8.01 2ddjA5 VAL 39 HA -0.15 0.10 0.75 -0.75 4.13 4.08 2ddjA5 VAL 39 HB -0.30 -0.01 0.16 -0.04 2.12 1.92 2ddjA5 VAL 39 HG13 -0.76 0.01 -0.12 -0.04 0.97 0.06 2ddjA5 VAL 39 HG23 -0.25 -0.01 -0.05 -0.04 0.95 0.60 2ddjA5 TYR 40 H -0.09 0.55 0.34 -0.55 8.29 8.54 2ddjA5 TYR 40 HA 0.04 0.17 0.87 -0.75 4.56 4.88 2ddjA5 TYR 40 HB2 -0.82 0.02 -0.00 -0.04 3.06 2.21 2ddjA5 TYR 40 HB3 -0.46 0.15 0.15 -0.04 2.98 2.78 2ddjA5 TYR 40 HD2 -0.00 0.08 -0.04 -0.04 7.15 7.15 2ddjA5 TYR 40 HE2 0.00 0.04 -0.19 -0.04 6.85 6.66 2ddjA5 GLY 41 H -0.19 0.74 0.28 -0.55 8.43 8.70 2ddjA5 GLY 41 HA2 -0.03 0.42 0.53 -0.51 4.01 4.42 2ddjA5 GLY 41 HA3 -0.16 0.13 0.30 -0.51 4.01 3.77 2ddjA5 GLY 42 H -1.94 0.14 -0.31 -0.55 8.43 5.77 2ddjA5 GLY 42 HA2 -0.38 0.02 0.24 -0.51 4.01 3.37 2ddjA5 GLY 42 HA3 -0.25 0.02 0.17 -0.51 4.01 3.45 2ddjA5 CYS 43 H -0.29 0.39 -0.55 -0.55 8.50 7.51 2ddjA5 CYS 43 HA -0.04 0.11 0.57 -0.75 4.58 4.48 2ddjA5 CYS 43 HB2 -0.05 -0.07 0.17 -0.04 2.97 2.99 2ddjA5 CYS 43 HB3 -0.10 0.04 0.11 -0.04 2.97 2.97 2ddjA5 GLU 44 H 0.01 0.04 0.10 -0.55 8.60 8.21 2ddjA5 GLU 44 HA 0.08 0.03 0.33 -0.75 4.29 3.98 2ddjA5 GLU 44 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 2ddjA5 GLU 44 HB3 0.05 0.04 0.01 -0.04 1.99 2.04 2ddjA5 GLU 44 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2ddjA5 GLU 44 HG3 0.03 0.04 0.10 -0.04 2.34 2.46 2ddjA5 GLY 45 H 0.11 0.32 0.23 -0.55 8.43 8.55 2ddjA5 GLY 45 HA2 0.14 -0.03 0.39 -0.51 4.01 4.00 2ddjA5 GLY 45 HA3 0.26 0.18 0.25 -0.51 4.01 4.19 2ddjA5 ASN 46 H 0.06 0.12 0.12 -0.55 8.53 8.29 2ddjA5 ASN 46 HA 0.01 0.17 0.61 -0.75 4.76 4.79 2ddjA5 ASN 46 HB2 0.02 0.07 0.06 -0.04 2.88 2.99 2ddjA5 ASN 46 HB3 0.01 -0.12 0.17 -0.04 2.79 2.81 2ddjA5 ASN 46 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 2ddjA5 ASN 46 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2ddjA5 GLY 47 H -0.01 0.11 0.14 -0.55 8.43 8.13 2ddjA5 GLY 47 HA2 -0.09 0.15 0.28 -0.51 4.01 3.84 2ddjA5 GLY 47 HA3 -0.04 0.00 0.32 -0.51 4.01 3.78 2ddjA5 ASN 48 H -0.01 0.07 -0.35 -0.55 8.53 7.69 2ddjA5 ASN 48 HA 0.10 0.06 0.75 -0.75 4.76 4.92 2ddjA5 ASN 48 HB2 0.09 0.04 0.19 -0.04 2.88 3.16 2ddjA5 ASN 48 HB3 0.03 0.02 0.15 -0.04 2.79 2.95 2ddjA5 ASN 48 HD21 0.07 0.59 0.12 -0.04 7.03 7.76 2ddjA5 ASN 48 HD22 0.11 0.31 0.16 -0.04 7.74 8.29 2ddjA5 ASN 49 H -0.41 0.46 -0.15 -0.55 8.53 7.89 2ddjA5 ASN 49 HA 0.15 0.17 0.69 -0.75 4.76 5.03 2ddjA5 ASN 49 HB2 -0.13 0.11 -0.39 -0.04 2.88 2.43 2ddjA5 ASN 49 HB3 -0.25 -0.03 -0.00 -0.04 2.79 2.47 2ddjA5 ASN 49 HD21 -0.66 0.03 -0.07 -0.04 7.03 6.28 2ddjA5 ASN 49 HD22 -2.42 -0.06 -0.07 -0.04 7.74 5.15 2ddjA5 PHE 50 H 0.35 0.71 0.34 -0.55 8.34 9.19 2ddjA5 PHE 50 HA 0.06 0.14 0.75 -0.75 4.62 4.81 2ddjA5 PHE 50 HB2 0.24 0.07 -0.07 -0.04 3.15 3.35 2ddjA5 PHE 50 HB3 0.10 -0.20 0.05 -0.04 3.06 2.97 2ddjA5 PHE 50 HD2 0.08 0.01 -0.19 -0.04 7.28 7.13 2ddjA5 PHE 50 HE2 0.04 -0.00 -0.06 -0.04 7.38 7.32 2ddjA5 PHE 50 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 2ddjA5 HIS 51 H 0.33 0.04 0.18 -0.55 8.41 8.42 2ddjA5 HIS 51 HA 0.32 0.28 0.87 -0.75 4.63 5.35 2ddjA5 HIS 51 HB2 0.10 -0.06 0.10 -0.04 3.26 3.36 2ddjA5 HIS 51 HB3 0.13 -0.01 0.13 -0.04 3.20 3.41 2ddjA5 HIS 51 HD2 0.06 -0.04 -0.04 -0.04 6.97 6.91 2ddjA5 HIS 51 HE1 0.09 -0.02 0.01 -0.04 7.75 7.78 2ddjA5 SER 52 H 0.09 0.05 0.08 -0.55 8.46 8.13 2ddjA5 SER 52 HA -0.54 0.29 0.84 -0.75 4.49 4.33 2ddjA5 SER 52 HB2 -0.25 -0.14 0.07 -0.04 3.95 3.59 2ddjA5 SER 52 HB3 -0.09 0.20 -0.11 -0.04 3.93 3.88 2ddjA5 ARG 53 H -0.99 0.20 0.11 -0.55 8.46 7.22 2ddjA5 ARG 53 HA -1.30 0.17 0.48 -0.75 4.34 2.93 2ddjA5 ARG 53 HB2 -1.57 0.08 0.08 -0.04 1.90 0.45 2ddjA5 ARG 53 HB3 -0.56 -0.06 0.13 -0.04 1.80 1.26 2ddjA5 ARG 53 HG2 -0.22 0.04 -0.01 -0.04 1.67 1.44 2ddjA5 ARG 53 HG3 -0.28 -0.00 -0.19 -0.04 1.67 1.16 2ddjA5 ARG 53 HD2 -0.22 -0.08 0.02 -0.04 3.22 2.89 2ddjA5 ARG 53 HD3 0.05 0.08 -0.03 -0.04 3.22 3.27 2ddjA5 GLU 54 H -0.37 0.06 -0.04 -0.55 8.60 7.71 2ddjA5 GLU 54 HA -0.16 0.15 0.34 -0.75 4.29 3.86 2ddjA5 GLU 54 HB2 -0.14 0.10 0.10 -0.04 2.09 2.11 2ddjA5 GLU 54 HB3 -0.18 -0.09 0.11 -0.04 1.99 1.80 2ddjA5 GLU 54 HG2 -0.07 0.06 -0.18 -0.04 2.34 2.11 2ddjA5 GLU 54 HG3 -0.07 0.08 -0.01 -0.04 2.34 2.30 2ddjA5 SER 55 H -0.12 0.08 -0.12 -0.55 8.46 7.74 2ddjA5 SER 55 HA -0.03 0.10 0.18 -0.75 4.49 3.99 2ddjA5 SER 55 HB2 0.27 0.10 0.02 -0.04 3.95 4.31 2ddjA5 SER 55 HB3 0.07 0.02 0.07 -0.04 3.93 4.06 2ddjA5 CYS 56 H -0.33 0.20 -0.55 -0.55 8.50 7.27 2ddjA5 CYS 56 HA -1.55 0.04 0.44 -0.75 4.58 2.76 2ddjA5 CYS 56 HB2 -0.32 0.08 0.01 -0.04 2.97 2.70 2ddjA5 CYS 56 HB3 -0.22 0.15 0.03 -0.04 2.97 2.89 2ddjA5 GLU 57 H -0.23 0.52 -0.03 -0.55 8.60 8.31 2ddjA5 GLU 57 HA -0.06 0.37 0.41 -0.75 4.29 4.26 2ddjA5 GLU 57 HB2 -0.11 -0.03 0.05 -0.04 2.09 1.95 2ddjA5 GLU 57 HB3 -0.05 -0.00 -0.05 -0.04 1.99 1.85 2ddjA5 GLU 57 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 2ddjA5 GLU 57 HG3 -0.09 0.02 0.02 -0.04 2.34 2.24 2ddjA5 ASP 58 H -0.14 0.41 -0.27 -0.55 8.40 7.86 2ddjA5 ASP 58 HA -0.06 0.03 0.36 -0.75 4.63 4.20 2ddjA5 ASP 58 HB2 -0.05 -0.07 0.00 -0.04 2.71 2.55 2ddjA5 ASP 58 HB3 -0.05 0.08 0.08 -0.04 2.70 2.78 2ddjA5 ALA 59 H -0.18 0.35 -0.24 -0.55 8.40 7.78 2ddjA5 ALA 59 HA -0.01 -0.02 0.44 -0.75 4.34 3.99 2ddjA5 ALA 59 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2ddjA5 CYS 60 H -0.18 0.68 0.00 -0.55 8.50 8.46 2ddjA5 CYS 60 HA -0.20 0.04 0.09 -0.75 4.58 3.75 2ddjA5 CYS 60 HB2 -1.00 -0.07 -0.15 -0.04 2.97 1.71 2ddjA5 CYS 60 HB3 -0.94 -0.00 -0.14 -0.04 2.97 1.85 2ddjA5 PRO 61 HA -0.11 -0.04 0.29 -0.51 4.44 4.07 2ddjA5 PRO 61 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 2ddjA5 PRO 61 HB3 0.24 0.21 0.17 -0.04 2.02 2.59 2ddjA5 PRO 61 HG2 0.04 -0.03 0.17 -0.04 2.03 2.16 2ddjA5 PRO 61 HG3 0.10 0.05 0.19 -0.04 2.03 2.34 2ddjA5 PRO 61 HD2 0.06 0.03 0.00 -0.04 3.68 3.72 2ddjA5 PRO 61 HD3 0.26 0.01 0.62 -0.04 3.65 4.50 2ddjA5 VAL 62 H -0.23 0.13 0.12 -0.55 8.24 7.72 2ddjA5 VAL 62 HA -0.10 0.15 0.67 -0.75 4.13 4.09 2ddjA5 VAL 62 HB -0.19 0.05 0.12 -0.04 2.12 2.06 2ddjA5 VAL 62 HG13 -0.11 0.01 0.12 -0.04 0.97 0.94 2ddjA5 VAL 62 HG23 -0.10 0.02 -0.21 -0.04 0.95 0.62 2ddjA5 VAL 63 H -0.14 0.11 0.12 -0.55 8.24 7.78 2ddjA5 VAL 63 HA -0.11 0.01 0.46 -0.75 4.13 3.74 2ddjA5 VAL 63 HB -0.14 0.06 0.01 -0.04 2.12 2.00 2ddjA5 VAL 63 HG13 -0.05 0.01 0.04 -0.04 0.97 0.94 2ddjA5 VAL 63 HG23 -0.07 0.01 0.08 -0.04 0.95 0.92 2ddjA5 ASP 64 H -0.12 0.06 0.18 -0.55 8.40 7.97 2ddjA5 ASP 64 HA -0.42 0.05 0.30 -0.75 4.63 3.81 2ddjA5 ASP 64 HB2 -0.04 0.05 0.15 -0.04 2.71 2.82 2ddjA5 ASP 64 HB3 -0.03 -0.02 0.13 -0.04 2.70 2.74 2ddjA5 HIS 65 H -0.73 0.12 0.14 -0.55 8.41 7.40 2ddjA5 HIS 65 HA -0.22 0.08 0.22 -0.75 4.63 3.96 2ddjA5 HIS 65 HB2 -0.15 -0.03 0.00 -0.04 3.26 3.05 2ddjA5 HIS 65 HB3 -0.08 -0.01 0.12 -0.04 3.20 3.20 2ddjA5 HIS 65 HD2 -0.07 -0.02 -0.15 -0.04 6.97 6.68 2ddjA5 HIS 65 HE1 0.11 0.06 0.03 -0.04 7.75 7.91 2ddjA5 HIS 66 H -0.62 0.68 0.44 -0.55 8.41 8.37 2ddjA5 HIS 66 HA 0.03 -0.01 0.43 -0.75 4.63 4.33 2ddjA5 HIS 66 HB2 0.02 0.07 -0.03 -0.04 3.26 3.29 2ddjA5 HIS 66 HB3 0.09 -0.06 0.10 -0.04 3.20 3.29 2ddjA5 HIS 66 HD2 0.06 -0.01 -0.05 -0.04 6.97 6.92 2ddjA5 HIS 66 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.65 2ddjA5 HIS 67 H 0.18 0.05 0.13 -0.55 8.41 8.22 2ddjA5 HIS 67 HA 0.28 0.26 0.23 -0.75 4.63 4.65 2ddjA5 HIS 67 HB2 0.14 -0.09 0.17 -0.04 3.26 3.44 2ddjA5 HIS 67 HB3 0.19 -0.01 0.04 -0.04 3.20 3.37 2ddjA5 HIS 67 HD2 0.19 -0.05 0.12 -0.04 6.97 7.18 2ddjA5 HIS 67 HE1 0.08 -0.07 0.04 -0.04 7.75 7.76 2ddjA5 HIS 68 H -0.04 0.09 0.03 -0.55 8.41 7.96 2ddjA5 HIS 68 HA -0.21 0.12 0.32 -0.75 4.63 4.10 2ddjA5 HIS 68 HB2 -0.86 0.00 0.06 -0.04 3.26 2.43 2ddjA5 HIS 68 HB3 -2.10 -0.07 0.14 -0.04 3.20 1.13 2ddjA5 HIS 68 HD2 -0.20 0.31 -0.13 -0.04 6.97 6.90 2ddjA5 HIS 68 HE1 -0.11 -0.03 -0.01 -0.04 7.75 7.55 2ddjA5 HIS 69 H 0.16 0.38 0.43 -0.55 8.41 8.84 2ddjA5 HIS 69 HA 0.07 -0.01 0.53 -0.75 4.63 4.46 2ddjA5 HIS 69 HB2 0.06 0.05 0.13 -0.04 3.26 3.47 2ddjA5 HIS 69 HB3 0.04 0.03 0.08 -0.04 3.20 3.30 2ddjA5 HIS 69 HD2 0.06 0.01 0.03 -0.04 6.97 7.02 2ddjA5 HIS 69 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.73 2ddjA5 HIS 70 H -0.57 0.04 0.07 -0.55 8.41 7.40 2ddjA5 HIS 70 HA -0.04 0.23 0.59 -0.75 4.63 4.65 2ddjA5 HIS 70 HB2 -0.14 0.07 0.00 -0.04 3.26 3.15 2ddjA5 HIS 70 HB3 -0.19 -0.02 0.09 -0.04 3.20 3.04 2ddjA5 HIS 70 HD2 -0.07 0.02 0.01 -0.04 6.97 6.88 2ddjA5 HIS 70 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69