============================================================================= 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 -15.816 -2.282 1.889 -99.200 -91.000 TRP 22 1.040 4.444 18.172 -5.247 -99.200 -91.000 TRP6 22 1.020 2.096 17.744 -5.544 -99.200 -91.000 TRP 26 1.040 7.703 3.349 -0.788 -99.200 -91.000 TRP6 26 1.020 8.808 1.873 -2.312 -99.200 -91.000 TYR 28 0.840 -0.316 -5.125 -3.929 -99.200 -91.000 HIS 36 0.900 3.271 2.466 -7.866 -99.200 -91.000 PHE 38 1.000 1.139 7.394 -3.441 -99.200 -91.000 TYR 40 0.840 -0.457 11.725 1.055 -99.200 -91.000 PHE 50 1.000 0.392 0.644 2.649 -99.200 -91.000 HIS 51 0.900 4.373 7.013 6.666 -99.200 -91.000 HIS 65 0.900 3.915 -19.360 -1.634 -99.200 -91.000 HIS 66 0.900 7.431 -19.052 4.787 -99.200 -91.000 HIS 67 0.900 -0.409 -14.758 5.861 -99.200 -91.000 HIS 68 0.900 4.316 -13.981 12.329 -99.200 -91.000 HIS 69 0.900 0.705 -8.146 9.242 -99.200 -91.000 HIS 70 0.900 -3.794 -8.336 4.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA18 GLU 1 HA 0.02 -0.04 0.20 -0.75 4.29 3.71 2ddiA18 GLU 1 HB2 0.02 0.01 0.00 -0.04 2.09 2.08 2ddiA18 GLU 1 HB3 0.02 -0.05 -0.05 -0.04 1.99 1.86 2ddiA18 GLU 1 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2ddiA18 GLU 1 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2ddiA18 ALA 2 H 0.02 0.15 0.08 -0.55 8.40 8.10 2ddiA18 ALA 2 HA 0.03 0.07 0.18 -0.75 4.34 3.87 2ddiA18 ALA 2 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2ddiA18 GLU 3 H 0.03 0.09 -0.07 -0.55 8.60 8.10 2ddiA18 GLU 3 HA 0.04 0.09 0.47 -0.75 4.29 4.13 2ddiA18 GLU 3 HB2 0.03 0.01 0.02 -0.04 2.09 2.10 2ddiA18 GLU 3 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 2ddiA18 GLU 3 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 2ddiA18 GLU 3 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 2ddiA18 ALA 4 H 0.03 0.59 -0.17 -0.55 8.40 8.31 2ddiA18 ALA 4 HA 0.03 0.06 0.53 -0.75 4.34 4.20 2ddiA18 ALA 4 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2ddiA18 GLU 5 H 0.06 0.26 -0.24 -0.55 8.60 8.12 2ddiA18 GLU 5 HA 0.06 0.07 0.30 -0.75 4.29 3.97 2ddiA18 GLU 5 HB2 0.09 0.02 -0.04 -0.04 2.09 2.12 2ddiA18 GLU 5 HB3 0.07 -0.04 0.01 -0.04 1.99 1.98 2ddiA18 GLU 5 HG2 0.05 0.08 -0.17 -0.04 2.34 2.26 2ddiA18 GLU 5 HG3 0.04 -0.07 -0.07 -0.04 2.34 2.20 2ddiA18 PHE 6 H 0.14 0.24 -0.35 -0.55 8.34 7.82 2ddiA18 PHE 6 HA 0.02 0.08 0.49 -0.75 4.62 4.45 2ddiA18 PHE 6 HB2 0.01 0.06 -0.09 -0.04 3.15 3.09 2ddiA18 PHE 6 HB3 0.01 -0.04 0.05 -0.04 3.06 3.04 2ddiA18 PHE 6 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2ddiA18 PHE 6 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.27 2ddiA18 PHE 6 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2ddiA18 THR 7 H -0.30 0.22 0.02 -0.55 8.28 7.68 2ddiA18 THR 7 HA -0.09 0.17 0.80 -0.75 4.39 4.51 2ddiA18 THR 7 HB -0.04 0.04 -0.07 -0.04 4.32 4.21 2ddiA18 THR 7 HG23 0.01 -0.03 0.13 -0.04 1.22 1.30 2ddiA18 ASP 8 H -0.04 0.16 0.16 -0.55 8.40 8.13 2ddiA18 ASP 8 HA -0.06 0.09 0.56 -0.75 4.63 4.47 2ddiA18 ASP 8 HB2 0.05 0.08 0.16 -0.04 2.71 2.96 2ddiA18 ASP 8 HB3 0.05 -0.01 0.11 -0.04 2.70 2.82 2ddiA18 ALA 9 H -0.00 0.17 0.17 -0.55 8.40 8.19 2ddiA18 ALA 9 HA -0.03 0.10 0.31 -0.75 4.34 3.98 2ddiA18 ALA 9 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 2ddiA18 CYS 10 H 0.09 -0.00 -0.46 -0.55 8.50 7.58 2ddiA18 CYS 10 HA 0.24 0.03 0.32 -0.75 4.58 4.40 2ddiA18 CYS 10 HB2 -0.03 0.02 0.03 -0.04 2.97 2.95 2ddiA18 CYS 10 HB3 0.04 -0.04 0.02 -0.04 2.97 2.95 2ddiA18 VAL 11 H 0.07 0.38 -0.38 -0.55 8.24 7.76 2ddiA18 VAL 11 HA 0.15 0.03 0.52 -0.75 4.13 4.07 2ddiA18 VAL 11 HB 0.03 0.10 0.04 -0.04 2.12 2.25 2ddiA18 VAL 11 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.91 2ddiA18 VAL 11 HG23 0.10 -0.03 -0.03 -0.04 0.95 0.94 2ddiA18 LEU 12 H 0.03 0.20 -0.27 -0.55 8.37 7.79 2ddiA18 LEU 12 HA -0.00 0.03 0.42 -0.75 4.35 4.05 2ddiA18 LEU 12 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.62 2ddiA18 LEU 12 HB3 -0.01 -0.02 0.20 -0.04 1.64 1.77 2ddiA18 LEU 12 HG -0.03 0.10 -0.11 -0.04 1.64 1.57 2ddiA18 LEU 12 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 2ddiA18 LEU 12 HD23 -0.02 -0.06 0.05 -0.04 0.89 0.81 2ddiA18 PRO 13 HA -0.06 0.07 0.45 -0.51 4.44 4.39 2ddiA18 PRO 13 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.20 2ddiA18 PRO 13 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.07 2ddiA18 PRO 13 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2ddiA18 PRO 13 HG3 -0.02 0.03 0.14 -0.04 2.03 2.14 2ddiA18 PRO 13 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 2ddiA18 PRO 13 HD3 -0.01 0.26 0.30 -0.04 3.65 4.16 2ddiA18 ALA 14 H -0.16 0.07 0.18 -0.55 8.40 7.94 2ddiA18 ALA 14 HA -0.27 0.12 0.63 -0.75 4.34 4.06 2ddiA18 ALA 14 HB3 -0.93 0.01 0.01 -0.04 1.41 0.47 2ddiA18 VAL 15 H -0.03 0.33 0.22 -0.55 8.24 8.21 2ddiA18 VAL 15 HA 0.05 0.13 0.70 -0.75 4.13 4.25 2ddiA18 VAL 15 HB 0.08 -0.14 0.04 -0.04 2.12 2.06 2ddiA18 VAL 15 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 2ddiA18 VAL 15 HG23 0.02 0.04 -0.22 -0.04 0.95 0.75 2ddiA18 GLN 16 H 0.14 0.10 0.14 -0.55 8.47 8.30 2ddiA18 GLN 16 HA 0.36 0.23 0.74 -0.75 4.36 4.93 2ddiA18 GLN 16 HB2 0.18 -0.02 0.20 -0.04 2.15 2.46 2ddiA18 GLN 16 HB3 0.29 0.04 -0.03 -0.04 2.02 2.28 2ddiA18 GLN 16 HG2 0.10 0.23 0.08 -0.04 2.40 2.77 2ddiA18 GLN 16 HG3 0.06 -0.08 0.08 -0.04 2.39 2.41 2ddiA18 GLN 16 HE21 -0.65 0.03 -0.12 -0.04 6.97 6.19 2ddiA18 GLN 16 HE22 -0.86 -0.03 -0.05 -0.04 7.69 6.72 2ddiA18 GLY 17 H 0.17 0.11 0.13 -0.55 8.43 8.29 2ddiA18 GLY 17 HA2 0.12 0.08 0.34 -0.51 4.01 4.04 2ddiA18 GLY 17 HA3 0.10 0.19 0.70 -0.51 4.01 4.48 2ddiA18 PRO 18 HA 0.05 0.11 0.44 -0.51 4.44 4.53 2ddiA18 PRO 18 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2ddiA18 PRO 18 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2ddiA18 PRO 18 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 2ddiA18 PRO 18 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 2ddiA18 PRO 18 HD2 0.02 0.17 0.16 -0.04 3.68 3.99 2ddiA18 PRO 18 HD3 0.05 0.12 0.13 -0.04 3.65 3.92 2ddiA18 CYS 19 H -0.05 0.01 -0.27 -0.55 8.50 7.64 2ddiA18 CYS 19 HA -0.14 0.08 0.44 -0.75 4.58 4.21 2ddiA18 CYS 19 HB2 -0.25 0.16 0.14 -0.04 2.97 2.98 2ddiA18 CYS 19 HB3 -0.28 -0.17 0.25 -0.04 2.97 2.72 2ddiA18 ARG 20 H -0.41 0.05 0.18 -0.55 8.46 7.73 2ddiA18 ARG 20 HA -1.21 0.22 0.56 -0.75 4.34 3.15 2ddiA18 ARG 20 HB2 -0.24 -0.05 0.03 -0.04 1.90 1.60 2ddiA18 ARG 20 HB3 -0.27 -0.02 0.14 -0.04 1.80 1.61 2ddiA18 ARG 20 HG2 0.03 -0.05 0.03 -0.04 1.67 1.65 2ddiA18 ARG 20 HG3 -0.01 0.22 0.04 -0.04 1.67 1.88 2ddiA18 ARG 20 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2ddiA18 ARG 20 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2ddiA18 GLY 21 H -0.75 0.05 0.14 -0.55 8.43 7.33 2ddiA18 GLY 21 HA2 -0.57 0.13 0.74 -0.51 4.01 3.80 2ddiA18 GLY 21 HA3 -0.40 0.01 0.28 -0.51 4.01 3.39 2ddiA18 TRP 22 H -0.13 0.23 0.09 -0.55 7.97 7.62 2ddiA18 TRP 22 HA -0.10 0.35 0.91 -0.75 4.62 5.03 2ddiA18 TRP 22 HB2 -0.04 -0.04 0.03 -0.04 3.23 3.14 2ddiA18 TRP 22 HB3 -0.05 -0.01 -0.08 -0.04 3.23 3.06 2ddiA18 TRP 22 HD1 -0.03 -0.05 -0.06 -0.04 7.22 7.04 2ddiA18 TRP 22 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 2ddiA18 TRP 22 HE3 -0.07 0.14 -0.29 -0.04 7.59 7.32 2ddiA18 TRP 22 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.33 2ddiA18 TRP 22 HZ3 -0.03 -0.06 -0.30 -0.04 7.13 6.70 2ddiA18 TRP 22 HH2 -0.01 0.09 -0.05 -0.04 7.19 7.18 2ddiA18 GLU 23 H 0.14 0.82 0.22 -0.55 8.60 9.23 2ddiA18 GLU 23 HA 0.05 0.14 0.72 -0.75 4.29 4.45 2ddiA18 GLU 23 HB2 -0.03 -0.01 -0.22 -0.04 2.09 1.79 2ddiA18 GLU 23 HB3 -0.09 -0.08 -0.14 -0.04 1.99 1.64 2ddiA18 GLU 23 HG2 0.18 -0.05 -0.08 -0.04 2.34 2.35 2ddiA18 GLU 23 HG3 0.18 0.07 -0.25 -0.04 2.34 2.30 2ddiA18 PRO 24 HA -0.14 0.19 0.77 -0.51 4.44 4.75 2ddiA18 PRO 24 HB2 -0.01 0.02 0.02 -0.04 2.28 2.28 2ddiA18 PRO 24 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.06 2ddiA18 PRO 24 HG2 0.07 0.03 0.15 -0.04 2.03 2.23 2ddiA18 PRO 24 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 2ddiA18 PRO 24 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 2ddiA18 PRO 24 HD3 0.05 0.15 0.12 -0.04 3.65 3.92 2ddiA18 ARG 25 H -0.42 0.55 0.44 -0.55 8.46 8.48 2ddiA18 ARG 25 HA -0.02 0.22 0.71 -0.75 4.34 4.50 2ddiA18 ARG 25 HB2 -1.25 -0.01 -0.01 -0.04 1.90 0.58 2ddiA18 ARG 25 HB3 -0.26 -0.05 0.17 -0.04 1.80 1.62 2ddiA18 ARG 25 HG2 -0.10 0.00 -0.54 -0.04 1.67 0.99 2ddiA18 ARG 25 HG3 -0.51 -0.04 -0.09 -0.04 1.67 0.99 2ddiA18 ARG 25 HD2 -0.39 -0.08 -0.21 -0.04 3.22 2.50 2ddiA18 ARG 25 HD3 -0.23 0.12 0.10 -0.04 3.22 3.18 2ddiA18 TRP 26 H 0.31 0.53 0.30 -0.55 7.97 8.55 2ddiA18 TRP 26 HA 0.19 0.26 0.69 -0.75 4.62 5.02 2ddiA18 TRP 26 HB2 0.19 -0.09 -0.23 -0.04 3.23 3.06 2ddiA18 TRP 26 HB3 0.12 -0.00 -0.27 -0.04 3.23 3.03 2ddiA18 TRP 26 HD1 0.04 0.11 -0.66 -0.04 7.22 6.67 2ddiA18 TRP 26 HE1 0.04 0.08 -0.16 -0.04 10.20 10.12 2ddiA18 TRP 26 HE3 0.05 0.02 -0.39 -0.04 7.59 7.22 2ddiA18 TRP 26 HZ2 0.04 0.03 -0.03 -0.04 7.44 7.43 2ddiA18 TRP 26 HZ3 0.05 0.21 -0.10 -0.04 7.13 7.26 2ddiA18 TRP 26 HH2 0.04 0.04 -0.01 -0.04 7.19 7.22 2ddiA18 ALA 27 H 0.08 0.72 0.22 -0.55 8.40 8.87 2ddiA18 ALA 27 HA 0.37 0.03 0.53 -0.75 4.34 4.51 2ddiA18 ALA 27 HB3 -0.36 0.10 -0.02 -0.04 1.41 1.09 2ddiA18 TYR 28 H 0.27 0.13 0.08 -0.55 8.29 8.23 2ddiA18 TYR 28 HA -0.01 0.01 0.53 -0.75 4.56 4.33 2ddiA18 TYR 28 HB2 -0.08 -0.06 0.02 -0.04 3.06 2.90 2ddiA18 TYR 28 HB3 0.01 0.14 0.15 -0.04 2.98 3.24 2ddiA18 TYR 28 HD2 -0.02 0.04 -0.36 -0.04 7.15 6.77 2ddiA18 TYR 28 HE2 -0.01 -0.01 -0.31 -0.04 6.85 6.48 2ddiA18 SER 29 H -0.63 0.58 0.16 -0.55 8.46 8.02 2ddiA18 SER 29 HA -0.17 0.27 0.66 -0.75 4.49 4.50 2ddiA18 SER 29 HB2 -0.01 0.16 0.19 -0.04 3.95 4.24 2ddiA18 SER 29 HB3 -0.05 -0.14 0.04 -0.04 3.93 3.75 2ddiA18 PRO 30 HA -0.18 0.10 0.45 -0.51 4.44 4.30 2ddiA18 PRO 30 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 2ddiA18 PRO 30 HB3 0.20 0.05 0.05 -0.04 2.02 2.27 2ddiA18 PRO 30 HG2 -0.01 -0.04 0.12 -0.04 2.03 2.06 2ddiA18 PRO 30 HG3 0.06 0.12 0.11 -0.04 2.03 2.28 2ddiA18 PRO 30 HD2 -0.07 0.14 0.19 -0.04 3.68 3.90 2ddiA18 PRO 30 HD3 0.01 0.35 0.00 -0.04 3.65 3.97 2ddiA18 LEU 31 H -0.08 0.21 -0.08 -0.55 8.37 7.88 2ddiA18 LEU 31 HA -0.03 0.09 0.37 -0.75 4.35 4.03 2ddiA18 LEU 31 HB2 -0.05 0.00 0.05 -0.04 1.64 1.60 2ddiA18 LEU 31 HB3 -0.04 0.03 0.03 -0.04 1.64 1.63 2ddiA18 LEU 31 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 2ddiA18 LEU 31 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2ddiA18 LEU 31 HD23 -0.01 0.01 0.02 -0.04 0.89 0.86 2ddiA18 LEU 32 H -0.14 0.13 -0.67 -0.55 8.37 7.15 2ddiA18 LEU 32 HA -0.04 0.15 0.73 -0.75 4.35 4.43 2ddiA18 LEU 32 HB2 -0.07 0.08 0.05 -0.04 1.64 1.66 2ddiA18 LEU 32 HB3 -0.02 -0.00 0.01 -0.04 1.64 1.59 2ddiA18 LEU 32 HG -0.06 -0.06 -0.21 -0.04 1.64 1.27 2ddiA18 LEU 32 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 2ddiA18 LEU 32 HD23 -0.04 0.01 0.01 -0.04 0.89 0.82 2ddiA18 GLN 33 H -0.14 0.17 -0.30 -0.55 8.47 7.65 2ddiA18 GLN 33 HA -0.03 0.00 0.37 -0.75 4.36 3.95 2ddiA18 GLN 33 HB2 0.01 0.03 -0.06 -0.04 2.15 2.09 2ddiA18 GLN 33 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2ddiA18 GLN 33 HG2 0.13 0.00 0.12 -0.04 2.40 2.62 2ddiA18 GLN 33 HG3 0.06 -0.03 0.07 -0.04 2.39 2.45 2ddiA18 GLN 33 HE21 0.06 0.07 0.23 -0.04 6.97 7.29 2ddiA18 GLN 33 HE22 0.02 -0.05 0.06 -0.04 7.69 7.69 2ddiA18 GLN 34 H -0.36 0.46 -0.13 -0.55 8.47 7.90 2ddiA18 GLN 34 HA 0.18 0.07 0.52 -0.75 4.36 4.38 2ddiA18 GLN 34 HB2 0.04 0.17 -0.33 -0.04 2.15 1.99 2ddiA18 GLN 34 HB3 0.04 0.01 -0.20 -0.04 2.02 1.82 2ddiA18 GLN 34 HG2 0.07 -0.02 0.01 -0.04 2.40 2.43 2ddiA18 GLN 34 HG3 0.13 0.20 0.03 -0.04 2.39 2.70 2ddiA18 GLN 34 HE21 0.06 0.11 0.10 -0.04 6.97 7.20 2ddiA18 GLN 34 HE22 0.04 -0.06 0.06 -0.04 7.69 7.68 2ddiA18 CYS 35 H 0.17 0.15 0.14 -0.55 8.50 8.40 2ddiA18 CYS 35 HA 0.06 0.25 0.86 -0.75 4.58 5.01 2ddiA18 CYS 35 HB2 0.25 -0.06 0.00 -0.04 2.97 3.12 2ddiA18 CYS 35 HB3 0.39 -0.01 -0.21 -0.04 2.97 3.10 2ddiA18 HIS 36 H -0.16 0.71 0.32 -0.55 8.41 8.73 2ddiA18 HIS 36 HA -0.00 0.11 0.79 -0.75 4.63 4.78 2ddiA18 HIS 36 HB2 -0.11 0.03 0.10 -0.04 3.26 3.23 2ddiA18 HIS 36 HB3 -0.01 -0.00 -0.15 -0.04 3.20 2.98 2ddiA18 HIS 36 HD2 -0.07 -0.01 -0.07 -0.04 6.97 6.78 2ddiA18 HIS 36 HE1 -0.13 -0.07 -0.06 -0.04 7.75 7.45 2ddiA18 PRO 37 HA -1.03 0.21 0.70 -0.51 4.44 3.81 2ddiA18 PRO 37 HB2 -0.37 -0.00 -0.05 -0.04 2.28 1.81 2ddiA18 PRO 37 HB3 -0.76 0.04 0.11 -0.04 2.02 1.37 2ddiA18 PRO 37 HG2 -0.45 0.03 0.05 -0.04 2.03 1.62 2ddiA18 PRO 37 HG3 -1.70 -0.01 0.04 -0.04 2.03 0.31 2ddiA18 PRO 37 HD2 -0.30 0.12 0.21 -0.04 3.68 3.66 2ddiA18 PRO 37 HD3 -0.95 0.10 0.18 -0.04 3.65 2.94 2ddiA18 PHE 38 H -0.25 0.57 0.38 -0.55 8.34 8.49 2ddiA18 PHE 38 HA -0.08 0.05 0.36 -0.75 4.62 4.20 2ddiA18 PHE 38 HB2 0.00 -0.05 0.05 -0.04 3.15 3.11 2ddiA18 PHE 38 HB3 0.03 0.16 -0.18 -0.04 3.06 3.03 2ddiA18 PHE 38 HD2 -0.03 0.06 -0.45 -0.04 7.28 6.82 2ddiA18 PHE 38 HE2 0.04 0.19 -0.24 -0.04 7.38 7.33 2ddiA18 PHE 38 HZ -0.17 0.07 0.02 -0.04 7.32 7.19 2ddiA18 VAL 39 H 0.10 0.18 0.09 -0.55 8.24 8.06 2ddiA18 VAL 39 HA -0.10 0.11 0.77 -0.75 4.13 4.15 2ddiA18 VAL 39 HB -0.22 -0.02 0.14 -0.04 2.12 1.98 2ddiA18 VAL 39 HG13 -0.47 0.00 -0.14 -0.04 0.97 0.32 2ddiA18 VAL 39 HG23 -0.20 -0.00 -0.06 -0.04 0.95 0.65 2ddiA18 TYR 40 H -0.04 0.59 0.33 -0.55 8.29 8.61 2ddiA18 TYR 40 HA 0.15 0.23 0.93 -0.75 4.56 5.12 2ddiA18 TYR 40 HB2 -0.56 0.01 0.03 -0.04 3.06 2.49 2ddiA18 TYR 40 HB3 -0.36 0.18 0.11 -0.04 2.98 2.88 2ddiA18 TYR 40 HD2 0.03 0.16 0.05 -0.04 7.15 7.35 2ddiA18 TYR 40 HE2 0.02 0.05 -0.11 -0.04 6.85 6.76 2ddiA18 GLY 41 H -0.32 0.74 0.26 -0.55 8.43 8.56 2ddiA18 GLY 41 HA2 -0.03 0.38 0.62 -0.51 4.01 4.46 2ddiA18 GLY 41 HA3 -0.12 -0.04 0.17 -0.51 4.01 3.51 2ddiA18 GLY 42 H -1.95 0.16 -0.17 -0.55 8.43 5.92 2ddiA18 GLY 42 HA2 -0.33 0.03 0.27 -0.51 4.01 3.47 2ddiA18 GLY 42 HA3 -0.24 0.04 0.27 -0.51 4.01 3.56 2ddiA18 CYS 43 H -0.29 0.26 -0.84 -0.55 8.50 7.09 2ddiA18 CYS 43 HA -0.01 0.14 0.62 -0.75 4.58 4.58 2ddiA18 CYS 43 HB2 -0.03 -0.07 0.17 -0.04 2.97 2.99 2ddiA18 CYS 43 HB3 -0.09 0.03 0.06 -0.04 2.97 2.94 2ddiA18 GLU 44 H 0.03 0.05 0.10 -0.55 8.60 8.24 2ddiA18 GLU 44 HA 0.10 0.04 0.36 -0.75 4.29 4.04 2ddiA18 GLU 44 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 2ddiA18 GLU 44 HB3 0.06 0.06 0.03 -0.04 1.99 2.09 2ddiA18 GLU 44 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddiA18 GLU 44 HG3 0.04 0.03 0.10 -0.04 2.34 2.47 2ddiA18 GLY 45 H 0.13 0.32 0.23 -0.55 8.43 8.57 2ddiA18 GLY 45 HA2 0.16 -0.02 0.35 -0.51 4.01 3.98 2ddiA18 GLY 45 HA3 0.33 0.18 0.24 -0.51 4.01 4.25 2ddiA18 ASN 46 H 0.08 0.15 0.10 -0.55 8.53 8.32 2ddiA18 ASN 46 HA 0.01 0.15 0.56 -0.75 4.76 4.73 2ddiA18 ASN 46 HB2 -0.03 0.08 0.02 -0.04 2.88 2.91 2ddiA18 ASN 46 HB3 -0.02 -0.10 0.15 -0.04 2.79 2.77 2ddiA18 ASN 46 HD21 -0.03 0.49 -0.01 -0.04 7.03 7.44 2ddiA18 ASN 46 HD22 -0.00 -0.07 -0.13 -0.04 7.74 7.50 2ddiA18 GLY 47 H -0.03 0.15 0.15 -0.55 8.43 8.16 2ddiA18 GLY 47 HA2 -0.10 0.13 0.30 -0.51 4.01 3.83 2ddiA18 GLY 47 HA3 -0.06 -0.00 0.33 -0.51 4.01 3.77 2ddiA18 ASN 48 H -0.07 0.08 -0.38 -0.55 8.53 7.62 2ddiA18 ASN 48 HA -0.02 -0.01 0.54 -0.75 4.76 4.52 2ddiA18 ASN 48 HB2 0.01 0.25 0.05 -0.04 2.88 3.14 2ddiA18 ASN 48 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 2ddiA18 ASN 48 HD21 0.02 0.69 0.02 -0.04 7.03 7.72 2ddiA18 ASN 48 HD22 0.11 0.27 0.17 -0.04 7.74 8.25 2ddiA18 ASN 49 H -0.62 0.49 -0.08 -0.55 8.53 7.78 2ddiA18 ASN 49 HA -0.03 0.15 0.77 -0.75 4.76 4.90 2ddiA18 ASN 49 HB2 -0.27 0.17 -0.30 -0.04 2.88 2.43 2ddiA18 ASN 49 HB3 -0.35 -0.03 0.04 -0.04 2.79 2.41 2ddiA18 ASN 49 HD21 -0.89 0.08 -0.07 -0.04 7.03 6.11 2ddiA18 ASN 49 HD22 -2.46 -0.06 -0.07 -0.04 7.74 5.11 2ddiA18 PHE 50 H 0.11 0.62 0.29 -0.55 8.34 8.80 2ddiA18 PHE 50 HA 0.06 0.16 0.85 -0.75 4.62 4.93 2ddiA18 PHE 50 HB2 0.22 0.08 -0.06 -0.04 3.15 3.36 2ddiA18 PHE 50 HB3 0.09 -0.09 -0.02 -0.04 3.06 3.00 2ddiA18 PHE 50 HD2 0.09 -0.00 -0.22 -0.04 7.28 7.10 2ddiA18 PHE 50 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2ddiA18 PHE 50 HZ -0.00 -0.05 -0.00 -0.04 7.32 7.23 2ddiA18 HIS 51 H 0.33 0.10 0.18 -0.55 8.41 8.47 2ddiA18 HIS 51 HA 0.16 0.26 0.57 -0.75 4.63 4.86 2ddiA18 HIS 51 HB2 0.07 -0.07 0.10 -0.04 3.26 3.32 2ddiA18 HIS 51 HB3 0.07 0.03 0.13 -0.04 3.20 3.38 2ddiA18 HIS 51 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 2ddiA18 HIS 51 HE1 0.04 0.01 -0.03 -0.04 7.75 7.73 2ddiA18 SER 52 H 0.12 0.16 -0.13 -0.55 8.46 8.07 2ddiA18 SER 52 HA -0.62 0.22 0.52 -0.75 4.49 3.86 2ddiA18 SER 52 HB2 -0.31 -0.17 0.06 -0.04 3.95 3.50 2ddiA18 SER 52 HB3 -0.11 0.25 -0.07 -0.04 3.93 3.97 2ddiA18 ARG 53 H -1.34 0.24 0.09 -0.55 8.46 6.89 2ddiA18 ARG 53 HA -0.57 0.17 0.51 -0.75 4.34 3.70 2ddiA18 ARG 53 HB2 -1.88 0.07 0.07 -0.04 1.90 0.12 2ddiA18 ARG 53 HB3 -0.57 0.02 0.02 -0.04 1.80 1.23 2ddiA18 ARG 53 HG2 -0.18 -0.02 -0.06 -0.04 1.67 1.37 2ddiA18 ARG 53 HG3 -0.05 -0.01 -0.01 -0.04 1.67 1.57 2ddiA18 ARG 53 HD2 0.24 0.18 0.01 -0.04 3.22 3.60 2ddiA18 ARG 53 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.99 2ddiA18 GLU 54 H -0.38 0.09 -0.08 -0.55 8.60 7.68 2ddiA18 GLU 54 HA -0.18 0.14 0.34 -0.75 4.29 3.84 2ddiA18 GLU 54 HB2 -0.16 0.10 0.08 -0.04 2.09 2.08 2ddiA18 GLU 54 HB3 -0.18 -0.07 0.07 -0.04 1.99 1.77 2ddiA18 GLU 54 HG2 -0.10 0.06 -0.16 -0.04 2.34 2.10 2ddiA18 GLU 54 HG3 -0.09 0.08 -0.02 -0.04 2.34 2.27 2ddiA18 SER 55 H -0.10 0.08 -0.20 -0.55 8.46 7.69 2ddiA18 SER 55 HA -0.04 0.12 0.24 -0.75 4.49 4.05 2ddiA18 SER 55 HB2 0.29 0.11 0.04 -0.04 3.95 4.35 2ddiA18 SER 55 HB3 0.09 0.06 0.07 -0.04 3.93 4.10 2ddiA18 CYS 56 H -0.22 0.22 -0.62 -0.55 8.50 7.32 2ddiA18 CYS 56 HA -1.76 0.05 0.47 -0.75 4.58 2.60 2ddiA18 CYS 56 HB2 -0.08 0.05 0.00 -0.04 2.97 2.90 2ddiA18 CYS 56 HB3 -0.16 0.13 0.08 -0.04 2.97 2.98 2ddiA18 GLU 57 H -0.24 0.68 0.03 -0.55 8.60 8.53 2ddiA18 GLU 57 HA -0.18 0.21 0.37 -0.75 4.29 3.93 2ddiA18 GLU 57 HB2 -0.15 0.01 0.02 -0.04 2.09 1.93 2ddiA18 GLU 57 HB3 -0.11 -0.02 -0.05 -0.04 1.99 1.77 2ddiA18 GLU 57 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 2ddiA18 GLU 57 HG3 -0.07 -0.03 -0.01 -0.04 2.34 2.19 2ddiA18 ASP 58 H -0.20 0.48 -0.24 -0.55 8.40 7.89 2ddiA18 ASP 58 HA -0.18 0.05 0.46 -0.75 4.63 4.21 2ddiA18 ASP 58 HB2 -0.18 -0.05 -0.01 -0.04 2.71 2.43 2ddiA18 ASP 58 HB3 -0.12 0.01 0.03 -0.04 2.70 2.59 2ddiA18 ALA 59 H -0.29 0.28 -0.33 -0.55 8.40 7.51 2ddiA18 ALA 59 HA -0.07 -0.03 0.50 -0.75 4.34 3.99 2ddiA18 ALA 59 HB3 -0.25 -0.01 0.15 -0.04 1.41 1.26 2ddiA18 CYS 60 H -0.44 0.64 -0.07 -0.55 8.50 8.08 2ddiA18 CYS 60 HA -0.59 0.12 0.83 -0.75 4.58 4.19 2ddiA18 CYS 60 HB2 -0.69 -0.05 0.08 -0.04 2.97 2.27 2ddiA18 CYS 60 HB3 -0.82 0.06 0.00 -0.04 2.97 2.17 2ddiA18 PRO 61 HA -0.12 0.06 0.63 -0.51 4.44 4.50 2ddiA18 PRO 61 HB2 -0.05 -0.06 0.08 -0.04 2.28 2.22 2ddiA18 PRO 61 HB3 -0.07 0.11 0.08 -0.04 2.02 2.10 2ddiA18 PRO 61 HG2 0.02 -0.00 -0.10 -0.04 2.03 1.90 2ddiA18 PRO 61 HG3 0.10 0.13 -0.04 -0.04 2.03 2.17 2ddiA18 PRO 61 HD2 -0.18 -0.04 0.10 -0.04 3.68 3.52 2ddiA18 PRO 61 HD3 -0.18 0.30 -0.33 -0.04 3.65 3.40 2ddiA18 VAL 62 H -0.04 0.06 0.08 -0.55 8.24 7.79 2ddiA18 VAL 62 HA 0.01 0.17 0.66 -0.75 4.13 4.22 2ddiA18 VAL 62 HB -0.01 0.04 0.02 -0.04 2.12 2.12 2ddiA18 VAL 62 HG13 0.03 -0.02 0.10 -0.04 0.97 1.05 2ddiA18 VAL 62 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 2ddiA18 VAL 63 H 0.03 0.10 0.10 -0.55 8.24 7.92 2ddiA18 VAL 63 HA -0.02 -0.01 0.30 -0.75 4.13 3.65 2ddiA18 VAL 63 HB 0.05 0.04 0.05 -0.04 2.12 2.23 2ddiA18 VAL 63 HG13 -0.04 0.02 0.03 -0.04 0.97 0.93 2ddiA18 VAL 63 HG23 0.03 0.00 0.09 -0.04 0.95 1.02 2ddiA18 ASP 64 H -0.13 0.03 0.18 -0.55 8.40 7.93 2ddiA18 ASP 64 HA -0.16 0.09 0.28 -0.75 4.63 4.08 2ddiA18 ASP 64 HB2 -0.86 0.10 0.13 -0.04 2.71 2.04 2ddiA18 ASP 64 HB3 -0.36 0.03 0.09 -0.04 2.70 2.41 2ddiA18 HIS 65 H -0.11 -0.08 0.20 -0.55 8.41 7.87 2ddiA18 HIS 65 HA -0.12 0.17 0.66 -0.75 4.63 4.58 2ddiA18 HIS 65 HB2 -0.34 -0.01 0.01 -0.04 3.26 2.89 2ddiA18 HIS 65 HB3 -0.28 -0.01 0.07 -0.04 3.20 2.95 2ddiA18 HIS 65 HD2 -0.06 -0.04 0.03 -0.04 6.97 6.85 2ddiA18 HIS 65 HE1 -0.05 -0.06 -0.07 -0.04 7.75 7.52 2ddiA18 HIS 66 H -0.11 -0.16 0.07 -0.55 8.41 7.67 2ddiA18 HIS 66 HA 0.07 0.06 0.23 -0.75 4.63 4.23 2ddiA18 HIS 66 HB2 0.06 -0.00 0.13 -0.04 3.26 3.42 2ddiA18 HIS 66 HB3 0.05 0.14 0.40 -0.04 3.20 3.75 2ddiA18 HIS 66 HD2 0.05 0.08 0.02 -0.04 6.97 7.08 2ddiA18 HIS 66 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 2ddiA18 HIS 67 H 0.24 0.08 0.15 -0.55 8.41 8.34 2ddiA18 HIS 67 HA -0.01 0.23 0.89 -0.75 4.63 4.98 2ddiA18 HIS 67 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 2ddiA18 HIS 67 HB3 0.01 -0.03 -0.02 -0.04 3.20 3.11 2ddiA18 HIS 67 HD2 0.05 -0.07 0.05 -0.04 6.97 6.96 2ddiA18 HIS 67 HE1 0.05 -0.11 0.06 -0.04 7.75 7.70 2ddiA18 HIS 68 H -0.16 0.17 0.01 -0.55 8.41 7.88 2ddiA18 HIS 68 HA -0.06 0.13 0.58 -0.75 4.63 4.53 2ddiA18 HIS 68 HB2 0.01 -0.00 0.19 -0.04 3.26 3.41 2ddiA18 HIS 68 HB3 0.03 0.07 -0.05 -0.04 3.20 3.21 2ddiA18 HIS 68 HD2 0.04 0.03 -0.11 -0.04 6.97 6.88 2ddiA18 HIS 68 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69 2ddiA18 HIS 69 H -0.38 0.40 0.11 -0.55 8.41 8.00 2ddiA18 HIS 69 HA -0.05 0.07 0.39 -0.75 4.63 4.28 2ddiA18 HIS 69 HB2 -0.06 0.08 -0.07 -0.04 3.26 3.17 2ddiA18 HIS 69 HB3 -0.10 0.05 -0.02 -0.04 3.20 3.09 2ddiA18 HIS 69 HD2 -0.02 0.29 0.08 -0.04 6.97 7.27 2ddiA18 HIS 69 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.65 2ddiA18 HIS 70 H -0.76 0.15 0.09 -0.55 8.41 7.35 2ddiA18 HIS 70 HA -0.11 0.06 0.39 -0.75 4.63 4.23 2ddiA18 HIS 70 HB2 -0.30 -0.09 0.16 -0.04 3.26 3.00 2ddiA18 HIS 70 HB3 -0.08 0.26 0.20 -0.04 3.20 3.54 2ddiA18 HIS 70 HD2 -0.06 -0.10 0.10 -0.04 6.97 6.87 2ddiA18 HIS 70 HE1 -0.06 -0.05 0.06 -0.04 7.75 7.65