============================================================================= 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 -11.469 -8.604 4.805 -99.200 -91.000 TRP 22 1.040 4.688 18.312 -5.660 -99.200 -91.000 TRP6 22 1.020 2.392 17.775 -6.136 -99.200 -91.000 TRP 26 1.040 7.472 3.576 -0.040 -99.200 -91.000 TRP6 26 1.020 8.735 2.434 -1.722 -99.200 -91.000 TYR 28 0.840 -0.811 -4.627 -3.790 -99.200 -91.000 HIS 36 0.900 3.794 2.629 -7.817 -99.200 -91.000 PHE 38 1.000 1.337 7.669 -3.404 -99.200 -91.000 TYR 40 0.840 -0.406 12.146 1.056 -99.200 -91.000 PHE 50 1.000 -0.068 0.261 2.017 -99.200 -91.000 HIS 51 0.900 2.216 2.900 7.067 -99.200 -91.000 HIS 65 0.900 8.255 -8.086 4.239 -99.200 -91.000 HIS 66 0.900 7.227 -16.381 7.115 -99.200 -91.000 HIS 67 0.900 1.363 -10.461 4.921 -99.200 -91.000 HIS 68 0.900 6.149 -6.654 10.150 -99.200 -91.000 HIS 69 0.900 -1.646 -11.341 11.821 -99.200 -91.000 HIS 70 0.900 0.929 -7.757 17.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA2 GLU 1 HA -0.09 0.01 0.17 -0.75 4.29 3.63 2ddiA2 GLU 1 HB2 -0.22 -0.07 0.14 -0.04 2.09 1.90 2ddiA2 GLU 1 HB3 -0.15 -0.02 0.23 -0.04 1.99 2.01 2ddiA2 GLU 1 HG2 -1.10 -0.08 0.12 -0.04 2.34 1.24 2ddiA2 GLU 1 HG3 -0.41 0.13 0.22 -0.04 2.34 2.23 2ddiA2 ALA 2 H -0.08 0.34 0.25 -0.55 8.40 8.36 2ddiA2 ALA 2 HA -0.08 0.09 0.51 -0.75 4.34 4.10 2ddiA2 ALA 2 HB3 -0.04 0.05 0.00 -0.04 1.41 1.38 2ddiA2 GLU 3 H -0.05 0.35 0.13 -0.55 8.60 8.49 2ddiA2 GLU 3 HA -0.02 0.15 0.68 -0.75 4.29 4.34 2ddiA2 GLU 3 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 2ddiA2 GLU 3 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 2ddiA2 GLU 3 HG2 -0.02 0.07 0.14 -0.04 2.34 2.49 2ddiA2 GLU 3 HG3 -0.04 0.09 -0.21 -0.04 2.34 2.14 2ddiA2 ALA 4 H -0.02 0.10 0.14 -0.55 8.40 8.07 2ddiA2 ALA 4 HA 0.01 0.15 0.61 -0.75 4.34 4.36 2ddiA2 ALA 4 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2ddiA2 GLU 5 H 0.03 0.14 0.11 -0.55 8.60 8.33 2ddiA2 GLU 5 HA 0.05 0.09 0.22 -0.75 4.29 3.89 2ddiA2 GLU 5 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 2ddiA2 GLU 5 HB3 0.06 0.05 0.04 -0.04 1.99 2.10 2ddiA2 GLU 5 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddiA2 GLU 5 HG3 0.03 0.03 0.09 -0.04 2.34 2.44 2ddiA2 PHE 6 H 0.12 0.04 -0.39 -0.55 8.34 7.55 2ddiA2 PHE 6 HA -0.01 0.15 0.49 -0.75 4.62 4.50 2ddiA2 PHE 6 HB2 -0.01 0.08 -0.09 -0.04 3.15 3.10 2ddiA2 PHE 6 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.07 2ddiA2 PHE 6 HD2 -0.01 0.02 0.03 -0.04 7.28 7.28 2ddiA2 PHE 6 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 2ddiA2 PHE 6 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2ddiA2 THR 7 H -0.19 0.37 -0.14 -0.55 8.28 7.77 2ddiA2 THR 7 HA -0.27 0.07 0.35 -0.75 4.39 3.79 2ddiA2 THR 7 HB -0.05 -0.19 -0.07 -0.04 4.32 3.97 2ddiA2 THR 7 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 2ddiA2 ASP 8 H -0.24 0.19 0.10 -0.55 8.40 7.90 2ddiA2 ASP 8 HA -0.11 0.29 0.75 -0.75 4.63 4.81 2ddiA2 ASP 8 HB2 -0.15 0.08 0.14 -0.04 2.71 2.74 2ddiA2 ASP 8 HB3 -0.15 -0.08 0.11 -0.04 2.70 2.54 2ddiA2 ALA 9 H -0.06 0.26 -0.19 -0.55 8.40 7.86 2ddiA2 ALA 9 HA -0.03 0.00 0.25 -0.75 4.34 3.81 2ddiA2 ALA 9 HB3 -0.06 0.05 -0.29 -0.04 1.41 1.07 2ddiA2 CYS 10 H 0.05 0.09 -0.68 -0.55 8.50 7.40 2ddiA2 CYS 10 HA 0.14 0.00 0.34 -0.75 4.58 4.31 2ddiA2 CYS 10 HB2 -0.54 -0.03 -0.01 -0.04 2.97 2.35 2ddiA2 CYS 10 HB3 0.03 0.03 0.00 -0.04 2.97 2.99 2ddiA2 VAL 11 H -0.10 0.40 -0.37 -0.55 8.24 7.62 2ddiA2 VAL 11 HA -0.02 0.04 0.45 -0.75 4.13 3.84 2ddiA2 VAL 11 HB -0.05 -0.01 0.01 -0.04 2.12 2.02 2ddiA2 VAL 11 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 2ddiA2 VAL 11 HG23 -0.12 0.01 0.01 -0.04 0.95 0.81 2ddiA2 LEU 12 H -0.01 0.48 -0.23 -0.55 8.37 8.07 2ddiA2 LEU 12 HA 0.00 0.02 0.50 -0.75 4.35 4.11 2ddiA2 LEU 12 HB2 -0.01 -0.11 0.08 -0.04 1.64 1.56 2ddiA2 LEU 12 HB3 -0.01 0.09 0.18 -0.04 1.64 1.86 2ddiA2 LEU 12 HG -0.01 0.32 -0.03 -0.04 1.64 1.88 2ddiA2 LEU 12 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 2ddiA2 LEU 12 HD23 -0.01 -0.06 0.03 -0.04 0.89 0.81 2ddiA2 PRO 13 HA -0.02 0.17 0.55 -0.51 4.44 4.63 2ddiA2 PRO 13 HB2 -0.02 0.07 -0.03 -0.04 2.28 2.25 2ddiA2 PRO 13 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2ddiA2 PRO 13 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.97 2ddiA2 PRO 13 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2ddiA2 PRO 13 HD2 -0.00 0.01 0.19 -0.04 3.68 3.84 2ddiA2 PRO 13 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2ddiA2 ALA 14 H -0.12 0.10 0.11 -0.55 8.40 7.94 2ddiA2 ALA 14 HA -0.39 0.19 0.55 -0.75 4.34 3.94 2ddiA2 ALA 14 HB3 -0.82 0.01 0.01 -0.04 1.41 0.57 2ddiA2 VAL 15 H -0.07 0.24 0.15 -0.55 8.24 8.01 2ddiA2 VAL 15 HA 0.07 0.10 0.80 -0.75 4.13 4.34 2ddiA2 VAL 15 HB 0.09 -0.15 0.16 -0.04 2.12 2.18 2ddiA2 VAL 15 HG13 0.10 0.01 -0.00 -0.04 0.97 1.04 2ddiA2 VAL 15 HG23 0.02 0.05 -0.03 -0.04 0.95 0.95 2ddiA2 GLN 16 H 0.17 0.13 0.19 -0.55 8.47 8.42 2ddiA2 GLN 16 HA 0.53 0.11 0.65 -0.75 4.36 4.91 2ddiA2 GLN 16 HB2 0.20 0.02 0.14 -0.04 2.15 2.48 2ddiA2 GLN 16 HB3 0.29 0.04 0.08 -0.04 2.02 2.39 2ddiA2 GLN 16 HG2 0.37 0.09 0.00 -0.04 2.40 2.82 2ddiA2 GLN 16 HG3 0.16 -0.02 0.07 -0.04 2.39 2.55 2ddiA2 GLN 16 HE21 0.07 0.49 0.12 -0.04 6.97 7.61 2ddiA2 GLN 16 HE22 -0.18 -0.09 0.01 -0.04 7.69 7.39 2ddiA2 GLY 17 H 0.18 -0.06 0.05 -0.55 8.43 8.05 2ddiA2 GLY 17 HA2 0.13 0.01 0.37 -0.51 4.01 4.01 2ddiA2 GLY 17 HA3 0.13 0.24 0.75 -0.51 4.01 4.62 2ddiA2 PRO 18 HA 0.06 0.13 0.44 -0.51 4.44 4.55 2ddiA2 PRO 18 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2ddiA2 PRO 18 HB3 0.03 -0.01 0.07 -0.04 2.02 2.07 2ddiA2 PRO 18 HG2 -0.01 0.00 -0.02 -0.04 2.03 1.96 2ddiA2 PRO 18 HG3 0.02 0.00 0.04 -0.04 2.03 2.04 2ddiA2 PRO 18 HD2 0.03 0.17 0.15 -0.04 3.68 3.99 2ddiA2 PRO 18 HD3 0.05 0.08 0.14 -0.04 3.65 3.88 2ddiA2 CYS 19 H -0.05 0.03 -0.28 -0.55 8.50 7.65 2ddiA2 CYS 19 HA -0.14 0.09 0.43 -0.75 4.58 4.19 2ddiA2 CYS 19 HB2 -0.23 0.05 0.10 -0.04 2.97 2.85 2ddiA2 CYS 19 HB3 -0.31 -0.15 0.25 -0.04 2.97 2.71 2ddiA2 ARG 20 H -0.43 0.06 0.19 -0.55 8.46 7.72 2ddiA2 ARG 20 HA -1.32 0.21 0.65 -0.75 4.34 3.12 2ddiA2 ARG 20 HB2 -0.25 -0.05 0.02 -0.04 1.90 1.58 2ddiA2 ARG 20 HB3 -0.28 -0.02 0.13 -0.04 1.80 1.59 2ddiA2 ARG 20 HG2 0.04 -0.05 0.02 -0.04 1.67 1.64 2ddiA2 ARG 20 HG3 -0.01 0.23 -0.03 -0.04 1.67 1.82 2ddiA2 ARG 20 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2ddiA2 ARG 20 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2ddiA2 GLY 21 H -0.81 0.11 0.15 -0.55 8.43 7.34 2ddiA2 GLY 21 HA2 -0.62 0.13 0.73 -0.51 4.01 3.75 2ddiA2 GLY 21 HA3 -0.42 0.03 0.28 -0.51 4.01 3.39 2ddiA2 TRP 22 H -0.14 0.20 0.05 -0.55 7.97 7.54 2ddiA2 TRP 22 HA -0.11 0.34 0.91 -0.75 4.62 5.01 2ddiA2 TRP 22 HB2 -0.05 -0.04 0.05 -0.04 3.23 3.15 2ddiA2 TRP 22 HB3 -0.06 -0.01 -0.08 -0.04 3.23 3.04 2ddiA2 TRP 22 HD1 -0.03 -0.05 -0.06 -0.04 7.22 7.04 2ddiA2 TRP 22 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 2ddiA2 TRP 22 HE3 -0.08 0.10 -0.26 -0.04 7.59 7.31 2ddiA2 TRP 22 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 2ddiA2 TRP 22 HZ3 -0.03 0.01 -0.24 -0.04 7.13 6.82 2ddiA2 TRP 22 HH2 -0.01 0.06 -0.02 -0.04 7.19 7.18 2ddiA2 GLU 23 H 0.09 0.83 0.20 -0.55 8.60 9.17 2ddiA2 GLU 23 HA 0.04 0.15 0.73 -0.75 4.29 4.45 2ddiA2 GLU 23 HB2 -0.04 -0.00 -0.23 -0.04 2.09 1.78 2ddiA2 GLU 23 HB3 -0.09 -0.07 -0.14 -0.04 1.99 1.65 2ddiA2 GLU 23 HG2 0.18 -0.06 -0.10 -0.04 2.34 2.33 2ddiA2 GLU 23 HG3 0.19 0.04 -0.26 -0.04 2.34 2.27 2ddiA2 PRO 24 HA -0.17 0.23 0.74 -0.51 4.44 4.73 2ddiA2 PRO 24 HB2 -0.07 0.01 0.02 -0.04 2.28 2.20 2ddiA2 PRO 24 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.01 2ddiA2 PRO 24 HG2 0.04 0.02 0.16 -0.04 2.03 2.20 2ddiA2 PRO 24 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 2ddiA2 PRO 24 HD2 0.03 0.08 0.26 -0.04 3.68 4.01 2ddiA2 PRO 24 HD3 0.03 0.16 0.11 -0.04 3.65 3.90 2ddiA2 ARG 25 H -0.46 0.59 0.43 -0.55 8.46 8.46 2ddiA2 ARG 25 HA 0.02 0.18 0.71 -0.75 4.34 4.50 2ddiA2 ARG 25 HB2 -0.79 -0.01 -0.01 -0.04 1.90 1.05 2ddiA2 ARG 25 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.86 2ddiA2 ARG 25 HG2 0.02 -0.00 -0.55 -0.04 1.67 1.09 2ddiA2 ARG 25 HG3 -0.24 -0.05 -0.10 -0.04 1.67 1.24 2ddiA2 ARG 25 HD2 0.01 0.03 -0.07 -0.04 3.22 3.16 2ddiA2 ARG 25 HD3 0.09 0.12 0.13 -0.04 3.22 3.52 2ddiA2 TRP 26 H 0.34 0.48 0.21 -0.55 7.97 8.46 2ddiA2 TRP 26 HA 0.21 0.27 0.83 -0.75 4.62 5.17 2ddiA2 TRP 26 HB2 0.14 -0.10 -0.32 -0.04 3.23 2.92 2ddiA2 TRP 26 HB3 0.06 0.03 -0.34 -0.04 3.23 2.94 2ddiA2 TRP 26 HD1 0.06 0.16 -0.44 -0.04 7.22 6.96 2ddiA2 TRP 26 HE1 0.05 0.08 -0.14 -0.04 10.20 10.15 2ddiA2 TRP 26 HE3 0.01 0.06 -0.50 -0.04 7.59 7.12 2ddiA2 TRP 26 HZ2 0.04 0.03 -0.03 -0.04 7.44 7.44 2ddiA2 TRP 26 HZ3 0.05 0.16 0.01 -0.04 7.13 7.30 2ddiA2 TRP 26 HH2 0.04 0.03 0.01 -0.04 7.19 7.23 2ddiA2 ALA 27 H 0.00 0.77 0.20 -0.55 8.40 8.83 2ddiA2 ALA 27 HA 0.23 0.03 0.47 -0.75 4.34 4.31 2ddiA2 ALA 27 HB3 -0.54 0.09 -0.08 -0.04 1.41 0.84 2ddiA2 TYR 28 H 0.11 0.14 0.03 -0.55 8.29 8.02 2ddiA2 TYR 28 HA -0.15 0.04 0.50 -0.75 4.56 4.20 2ddiA2 TYR 28 HB2 -0.33 -0.09 -0.01 -0.04 3.06 2.59 2ddiA2 TYR 28 HB3 -0.08 0.16 0.16 -0.04 2.98 3.18 2ddiA2 TYR 28 HD2 -0.13 0.09 -0.34 -0.04 7.15 6.73 2ddiA2 TYR 28 HE2 -0.05 0.02 -0.37 -0.04 6.85 6.41 2ddiA2 SER 29 H -0.47 0.65 0.23 -0.55 8.46 8.33 2ddiA2 SER 29 HA 0.03 0.24 0.69 -0.75 4.49 4.70 2ddiA2 SER 29 HB2 0.02 0.14 0.18 -0.04 3.95 4.25 2ddiA2 SER 29 HB3 0.03 -0.13 0.03 -0.04 3.93 3.82 2ddiA2 PRO 30 HA 0.15 0.13 0.55 -0.51 4.44 4.75 2ddiA2 PRO 30 HB2 0.09 0.02 0.04 -0.04 2.28 2.40 2ddiA2 PRO 30 HB3 0.23 0.06 0.10 -0.04 2.02 2.37 2ddiA2 PRO 30 HG2 0.06 -0.06 0.11 -0.04 2.03 2.10 2ddiA2 PRO 30 HG3 0.09 0.23 0.11 -0.04 2.03 2.42 2ddiA2 PRO 30 HD2 0.08 0.07 0.17 -0.04 3.68 3.96 2ddiA2 PRO 30 HD3 0.26 0.41 -0.01 -0.04 3.65 4.27 2ddiA2 LEU 31 H 0.02 0.19 -0.07 -0.55 8.37 7.96 2ddiA2 LEU 31 HA -0.00 0.10 0.38 -0.75 4.35 4.07 2ddiA2 LEU 31 HB2 0.00 -0.01 0.05 -0.04 1.64 1.63 2ddiA2 LEU 31 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 2ddiA2 LEU 31 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2ddiA2 LEU 31 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2ddiA2 LEU 31 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2ddiA2 LEU 32 H -0.07 0.11 -0.72 -0.55 8.37 7.15 2ddiA2 LEU 32 HA -0.04 0.15 0.71 -0.75 4.35 4.42 2ddiA2 LEU 32 HB2 -0.05 0.04 0.03 -0.04 1.64 1.63 2ddiA2 LEU 32 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.56 2ddiA2 LEU 32 HG -0.03 -0.05 -0.28 -0.04 1.64 1.25 2ddiA2 LEU 32 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2ddiA2 LEU 32 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2ddiA2 GLN 33 H -0.11 0.12 -0.19 -0.55 8.47 7.75 2ddiA2 GLN 33 HA -0.17 -0.00 0.42 -0.75 4.36 3.85 2ddiA2 GLN 33 HB2 -0.02 0.03 0.02 -0.04 2.15 2.13 2ddiA2 GLN 33 HB3 -0.04 0.01 0.07 -0.04 2.02 2.01 2ddiA2 GLN 33 HG2 0.06 0.16 0.16 -0.04 2.40 2.74 2ddiA2 GLN 33 HG3 0.04 -0.05 0.08 -0.04 2.39 2.41 2ddiA2 GLN 33 HE21 -0.03 0.05 0.26 -0.04 6.97 7.22 2ddiA2 GLN 33 HE22 -0.01 -0.10 -0.03 -0.04 7.69 7.51 2ddiA2 GLN 34 H -0.48 0.43 -0.09 -0.55 8.47 7.78 2ddiA2 GLN 34 HA -0.26 0.09 0.61 -0.75 4.36 4.05 2ddiA2 GLN 34 HB2 -0.09 0.22 -0.33 -0.04 2.15 1.91 2ddiA2 GLN 34 HB3 -0.07 -0.04 -0.20 -0.04 2.02 1.67 2ddiA2 GLN 34 HG2 -0.03 -0.22 0.17 -0.04 2.40 2.27 2ddiA2 GLN 34 HG3 -0.03 -0.01 0.10 -0.04 2.39 2.41 2ddiA2 GLN 34 HE21 -0.01 0.10 -0.03 -0.04 6.97 6.99 2ddiA2 GLN 34 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.61 2ddiA2 CYS 35 H -0.06 0.17 0.13 -0.55 8.50 8.18 2ddiA2 CYS 35 HA -0.13 0.26 0.95 -0.75 4.58 4.90 2ddiA2 CYS 35 HB2 0.08 -0.06 -0.01 -0.04 2.97 2.94 2ddiA2 CYS 35 HB3 0.07 0.01 -0.32 -0.04 2.97 2.69 2ddiA2 HIS 36 H -0.23 0.71 0.32 -0.55 8.41 8.67 2ddiA2 HIS 36 HA 0.22 0.13 0.86 -0.75 4.63 5.08 2ddiA2 HIS 36 HB2 -0.04 0.03 0.11 -0.04 3.26 3.33 2ddiA2 HIS 36 HB3 0.01 -0.04 -0.10 -0.04 3.20 3.03 2ddiA2 HIS 36 HD2 -0.06 -0.03 -0.04 -0.04 6.97 6.79 2ddiA2 HIS 36 HE1 -0.09 -0.07 -0.06 -0.04 7.75 7.49 2ddiA2 PRO 37 HA -1.18 0.20 0.74 -0.51 4.44 3.69 2ddiA2 PRO 37 HB2 -0.49 0.03 0.02 -0.04 2.28 1.80 2ddiA2 PRO 37 HB3 -1.55 -0.01 0.08 -0.04 2.02 0.51 2ddiA2 PRO 37 HG2 -0.24 0.03 0.03 -0.04 2.03 1.81 2ddiA2 PRO 37 HG3 -0.40 0.01 0.06 -0.04 2.03 1.66 2ddiA2 PRO 37 HD2 -0.07 0.10 0.21 -0.04 3.68 3.88 2ddiA2 PRO 37 HD3 -0.21 0.10 0.21 -0.04 3.65 3.71 2ddiA2 PHE 38 H -0.27 0.59 0.38 -0.55 8.34 8.49 2ddiA2 PHE 38 HA -0.07 0.07 0.41 -0.75 4.62 4.28 2ddiA2 PHE 38 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 2ddiA2 PHE 38 HB3 0.01 0.11 -0.30 -0.04 3.06 2.84 2ddiA2 PHE 38 HD2 -0.03 0.04 -0.49 -0.04 7.28 6.76 2ddiA2 PHE 38 HE2 0.08 0.09 -0.35 -0.04 7.38 7.16 2ddiA2 PHE 38 HZ -0.04 0.06 -0.04 -0.04 7.32 7.25 2ddiA2 VAL 39 H 0.12 0.20 0.08 -0.55 8.24 8.09 2ddiA2 VAL 39 HA -0.14 0.13 0.79 -0.75 4.13 4.16 2ddiA2 VAL 39 HB -0.16 -0.02 0.13 -0.04 2.12 2.03 2ddiA2 VAL 39 HG13 -0.16 0.00 -0.14 -0.04 0.97 0.63 2ddiA2 VAL 39 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.64 2ddiA2 TYR 40 H -0.13 0.65 0.31 -0.55 8.29 8.57 2ddiA2 TYR 40 HA 0.08 0.17 0.85 -0.75 4.56 4.92 2ddiA2 TYR 40 HB2 -0.60 0.03 0.03 -0.04 3.06 2.47 2ddiA2 TYR 40 HB3 -0.39 0.16 0.12 -0.04 2.98 2.82 2ddiA2 TYR 40 HD2 0.04 0.13 -0.02 -0.04 7.15 7.26 2ddiA2 TYR 40 HE2 0.03 0.07 -0.11 -0.04 6.85 6.80 2ddiA2 GLY 41 H -0.38 0.68 0.30 -0.55 8.43 8.49 2ddiA2 GLY 41 HA2 -0.15 0.43 0.66 -0.51 4.01 4.44 2ddiA2 GLY 41 HA3 -0.21 -0.02 0.26 -0.51 4.01 3.53 2ddiA2 GLY 42 H -2.07 0.15 -0.12 -0.55 8.43 5.85 2ddiA2 GLY 42 HA2 -0.27 0.03 0.23 -0.51 4.01 3.49 2ddiA2 GLY 42 HA3 -0.25 0.05 0.23 -0.51 4.01 3.52 2ddiA2 CYS 43 H -0.35 0.05 -0.57 -0.55 8.50 7.08 2ddiA2 CYS 43 HA -0.01 0.16 0.59 -0.75 4.58 4.57 2ddiA2 CYS 43 HB2 -0.04 -0.05 0.16 -0.04 2.97 3.00 2ddiA2 CYS 43 HB3 -0.10 0.07 -0.07 -0.04 2.97 2.83 2ddiA2 GLU 44 H 0.02 0.08 0.11 -0.55 8.60 8.26 2ddiA2 GLU 44 HA 0.08 0.04 0.37 -0.75 4.29 4.03 2ddiA2 GLU 44 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 2ddiA2 GLU 44 HB3 0.05 0.04 0.04 -0.04 1.99 2.08 2ddiA2 GLU 44 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2ddiA2 GLU 44 HG3 0.03 0.03 0.11 -0.04 2.34 2.46 2ddiA2 GLY 45 H 0.10 0.33 0.26 -0.55 8.43 8.58 2ddiA2 GLY 45 HA2 0.15 -0.02 0.54 -0.51 4.01 4.16 2ddiA2 GLY 45 HA3 0.26 0.17 0.18 -0.51 4.01 4.12 2ddiA2 ASN 46 H 0.08 0.13 0.10 -0.55 8.53 8.29 2ddiA2 ASN 46 HA 0.01 0.20 0.77 -0.75 4.76 4.98 2ddiA2 ASN 46 HB2 0.01 0.05 0.08 -0.04 2.88 2.98 2ddiA2 ASN 46 HB3 -0.01 -0.17 0.20 -0.04 2.79 2.77 2ddiA2 ASN 46 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 2ddiA2 ASN 46 HD22 0.01 0.02 0.00 -0.04 7.74 7.74 2ddiA2 GLY 47 H -0.03 0.10 0.14 -0.55 8.43 8.09 2ddiA2 GLY 47 HA2 -0.11 0.19 0.38 -0.51 4.01 3.96 2ddiA2 GLY 47 HA3 -0.09 0.05 0.32 -0.51 4.01 3.77 2ddiA2 ASN 48 H -0.04 0.02 -0.31 -0.55 8.53 7.65 2ddiA2 ASN 48 HA 0.04 0.07 0.57 -0.75 4.76 4.69 2ddiA2 ASN 48 HB2 0.01 0.16 -0.08 -0.04 2.88 2.93 2ddiA2 ASN 48 HB3 -0.05 0.04 0.04 -0.04 2.79 2.78 2ddiA2 ASN 48 HD21 -0.00 0.61 -0.10 -0.04 7.03 7.50 2ddiA2 ASN 48 HD22 0.05 0.29 0.11 -0.04 7.74 8.14 2ddiA2 ASN 49 H -0.28 0.72 -0.38 -0.55 8.53 8.04 2ddiA2 ASN 49 HA 0.25 0.15 0.67 -0.75 4.76 5.07 2ddiA2 ASN 49 HB2 -0.11 0.08 -0.27 -0.04 2.88 2.54 2ddiA2 ASN 49 HB3 -0.21 -0.01 0.03 -0.04 2.79 2.55 2ddiA2 ASN 49 HD21 -1.03 0.05 -0.07 -0.04 7.03 5.94 2ddiA2 ASN 49 HD22 -1.72 -0.06 -0.07 -0.04 7.74 5.84 2ddiA2 PHE 50 H 0.30 0.70 0.29 -0.55 8.34 9.09 2ddiA2 PHE 50 HA -0.56 0.19 0.92 -0.75 4.62 4.41 2ddiA2 PHE 50 HB2 0.15 0.02 -0.20 -0.04 3.15 3.09 2ddiA2 PHE 50 HB3 -0.07 -0.11 -0.03 -0.04 3.06 2.80 2ddiA2 PHE 50 HD2 -0.05 -0.02 -0.23 -0.04 7.28 6.94 2ddiA2 PHE 50 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 2ddiA2 PHE 50 HZ -0.08 -0.02 -0.02 -0.04 7.32 7.15 2ddiA2 HIS 51 H -0.79 0.17 0.17 -0.55 8.41 7.41 2ddiA2 HIS 51 HA 0.14 0.17 0.20 -0.75 4.63 4.39 2ddiA2 HIS 51 HB2 0.07 -0.07 -0.00 -0.04 3.26 3.22 2ddiA2 HIS 51 HB3 0.06 0.05 0.07 -0.04 3.20 3.34 2ddiA2 HIS 51 HD2 -0.01 0.05 -0.08 -0.04 6.97 6.88 2ddiA2 HIS 51 HE1 -0.07 0.08 0.05 -0.04 7.75 7.76 2ddiA2 SER 52 H 0.09 0.18 -0.01 -0.55 8.46 8.17 2ddiA2 SER 52 HA -0.65 0.20 0.48 -0.75 4.49 3.77 2ddiA2 SER 52 HB2 -0.29 -0.18 0.05 -0.04 3.95 3.50 2ddiA2 SER 52 HB3 -0.11 0.28 0.02 -0.04 3.93 4.08 2ddiA2 ARG 53 H -1.41 0.24 0.09 -0.55 8.46 6.82 2ddiA2 ARG 53 HA -0.36 0.14 0.39 -0.75 4.34 3.76 2ddiA2 ARG 53 HB2 -1.79 0.05 0.09 -0.04 1.90 0.21 2ddiA2 ARG 53 HB3 -0.53 -0.00 0.06 -0.04 1.80 1.28 2ddiA2 ARG 53 HG2 -0.12 -0.03 -0.02 -0.04 1.67 1.46 2ddiA2 ARG 53 HG3 -0.02 0.06 0.03 -0.04 1.67 1.69 2ddiA2 ARG 53 HD2 0.17 0.25 0.10 -0.04 3.22 3.70 2ddiA2 ARG 53 HD3 -0.23 -0.04 0.03 -0.04 3.22 2.93 2ddiA2 GLU 54 H -0.34 0.08 -0.09 -0.55 8.60 7.70 2ddiA2 GLU 54 HA -0.09 0.14 0.34 -0.75 4.29 3.92 2ddiA2 GLU 54 HB2 -0.20 0.08 0.08 -0.04 2.09 2.01 2ddiA2 GLU 54 HB3 -0.15 -0.07 0.07 -0.04 1.99 1.81 2ddiA2 GLU 54 HG2 -0.16 0.03 -0.12 -0.04 2.34 2.05 2ddiA2 GLU 54 HG3 -0.14 0.07 -0.03 -0.04 2.34 2.20 2ddiA2 SER 55 H -0.01 0.08 -0.18 -0.55 8.46 7.80 2ddiA2 SER 55 HA 0.06 0.10 0.18 -0.75 4.49 4.08 2ddiA2 SER 55 HB2 0.32 0.10 0.03 -0.04 3.95 4.37 2ddiA2 SER 55 HB3 0.19 0.04 0.04 -0.04 3.93 4.17 2ddiA2 CYS 56 H -0.05 0.28 -0.50 -0.55 8.50 7.68 2ddiA2 CYS 56 HA -0.58 0.07 0.45 -0.75 4.58 3.77 2ddiA2 CYS 56 HB2 -0.36 0.02 0.02 -0.04 2.97 2.62 2ddiA2 CYS 56 HB3 -0.21 0.14 0.09 -0.04 2.97 2.95 2ddiA2 GLU 57 H -0.05 0.65 0.05 -0.55 8.60 8.70 2ddiA2 GLU 57 HA 0.01 0.09 0.46 -0.75 4.29 4.09 2ddiA2 GLU 57 HB2 0.21 0.03 0.09 -0.04 2.09 2.38 2ddiA2 GLU 57 HB3 -0.10 0.11 -0.02 -0.04 1.99 1.94 2ddiA2 GLU 57 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 2ddiA2 GLU 57 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 2ddiA2 ASP 58 H 0.04 0.37 -0.40 -0.55 8.40 7.87 2ddiA2 ASP 58 HA -0.20 -0.04 0.55 -0.75 4.63 4.19 2ddiA2 ASP 58 HB2 0.26 0.03 -0.03 -0.04 2.71 2.94 2ddiA2 ASP 58 HB3 -0.15 0.06 -0.06 -0.04 2.70 2.52 2ddiA2 ALA 59 H -0.13 0.22 -0.26 -0.55 8.40 7.69 2ddiA2 ALA 59 HA -0.22 0.02 0.72 -0.75 4.34 4.11 2ddiA2 ALA 59 HB3 0.06 -0.02 0.16 -0.04 1.41 1.56 2ddiA2 CYS 60 H -0.09 0.60 0.12 -0.55 8.50 8.58 2ddiA2 CYS 60 HA -0.04 0.11 0.50 -0.75 4.58 4.39 2ddiA2 CYS 60 HB2 -0.31 0.01 0.02 -0.04 2.97 2.65 2ddiA2 CYS 60 HB3 -0.64 0.05 -0.03 -0.04 2.97 2.31 2ddiA2 PRO 61 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2ddiA2 PRO 61 HB2 0.04 0.02 0.06 -0.04 2.28 2.37 2ddiA2 PRO 61 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2ddiA2 PRO 61 HG2 0.08 0.01 0.12 -0.04 2.03 2.20 2ddiA2 PRO 61 HG3 -0.01 0.00 0.08 -0.04 2.03 2.06 2ddiA2 PRO 61 HD2 -0.20 0.03 0.15 -0.04 3.68 3.62 2ddiA2 PRO 61 HD3 -0.04 0.14 0.15 -0.04 3.65 3.85 2ddiA2 VAL 62 H 0.05 0.38 0.31 -0.55 8.24 8.43 2ddiA2 VAL 62 HA 0.01 0.20 0.45 -0.75 4.13 4.03 2ddiA2 VAL 62 HB -0.00 0.08 0.07 -0.04 2.12 2.23 2ddiA2 VAL 62 HG13 -0.04 -0.01 0.24 -0.04 0.97 1.13 2ddiA2 VAL 62 HG23 0.08 0.04 -0.35 -0.04 0.95 0.68 2ddiA2 VAL 63 H -0.03 0.13 0.16 -0.55 8.24 7.95 2ddiA2 VAL 63 HA -0.04 0.06 0.67 -0.75 4.13 4.07 2ddiA2 VAL 63 HB -0.02 -0.02 0.04 -0.04 2.12 2.07 2ddiA2 VAL 63 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 2ddiA2 VAL 63 HG23 -0.01 0.01 0.09 -0.04 0.95 1.00 2ddiA2 ASP 64 H -0.08 0.11 0.19 -0.55 8.40 8.08 2ddiA2 ASP 64 HA -0.26 0.18 0.56 -0.75 4.63 4.36 2ddiA2 ASP 64 HB2 -0.12 0.16 0.04 -0.04 2.71 2.75 2ddiA2 ASP 64 HB3 -0.15 -0.00 0.06 -0.04 2.70 2.57 2ddiA2 HIS 65 H -0.69 0.16 0.05 -0.55 8.41 7.38 2ddiA2 HIS 65 HA 0.11 0.10 0.47 -0.75 4.63 4.56 2ddiA2 HIS 65 HB2 0.17 -0.00 -0.00 -0.04 3.26 3.39 2ddiA2 HIS 65 HB3 0.09 0.02 0.00 -0.04 3.20 3.28 2ddiA2 HIS 65 HD2 0.03 0.02 -0.09 -0.04 6.97 6.89 2ddiA2 HIS 65 HE1 -0.00 0.17 -0.04 -0.04 7.75 7.84 2ddiA2 HIS 66 H 0.25 -0.02 -0.23 -0.55 8.41 7.85 2ddiA2 HIS 66 HA 0.11 0.01 0.16 -0.75 4.63 4.16 2ddiA2 HIS 66 HB2 0.11 0.00 0.03 -0.04 3.26 3.36 2ddiA2 HIS 66 HB3 0.12 0.01 0.03 -0.04 3.20 3.31 2ddiA2 HIS 66 HD2 0.06 -0.01 -0.01 -0.04 6.97 6.96 2ddiA2 HIS 66 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 2ddiA2 HIS 67 H 0.21 0.13 0.06 -0.55 8.41 8.27 2ddiA2 HIS 67 HA 0.07 0.05 0.40 -0.75 4.63 4.40 2ddiA2 HIS 67 HB2 0.04 -0.06 0.18 -0.04 3.26 3.38 2ddiA2 HIS 67 HB3 0.07 -0.01 0.12 -0.04 3.20 3.34 2ddiA2 HIS 67 HD2 -0.07 -0.10 0.06 -0.04 6.97 6.81 2ddiA2 HIS 67 HE1 -0.08 0.32 -0.19 -0.04 7.75 7.76 2ddiA2 HIS 68 H -0.01 0.06 0.16 -0.55 8.41 8.07 2ddiA2 HIS 68 HA 0.13 0.15 0.51 -0.75 4.63 4.66 2ddiA2 HIS 68 HB2 0.07 0.00 0.20 -0.04 3.26 3.49 2ddiA2 HIS 68 HB3 0.10 0.07 0.13 -0.04 3.20 3.46 2ddiA2 HIS 68 HD2 0.00 0.02 0.06 -0.04 6.97 7.00 2ddiA2 HIS 68 HE1 -0.02 -0.08 -0.10 -0.04 7.75 7.51 2ddiA2 HIS 69 H 0.27 0.45 -0.46 -0.55 8.41 8.13 2ddiA2 HIS 69 HA -0.02 0.08 0.48 -0.75 4.63 4.41 2ddiA2 HIS 69 HB2 0.04 0.00 0.14 -0.04 3.26 3.40 2ddiA2 HIS 69 HB3 0.02 0.03 0.03 -0.04 3.20 3.24 2ddiA2 HIS 69 HD2 0.12 0.27 0.05 -0.04 6.97 7.37 2ddiA2 HIS 69 HE1 0.07 -0.05 -0.04 -0.04 7.75 7.68 2ddiA2 HIS 70 H 0.15 0.44 0.04 -0.55 8.41 8.49 2ddiA2 HIS 70 HA -0.24 0.18 0.33 -0.75 4.63 4.15 2ddiA2 HIS 70 HB2 0.00 -0.02 0.05 -0.04 3.26 3.26 2ddiA2 HIS 70 HB3 -0.02 -0.00 0.07 -0.04 3.20 3.20 2ddiA2 HIS 70 HD2 -0.00 -0.03 -0.00 -0.04 6.97 6.89 2ddiA2 HIS 70 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68