============================================================================= 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 -13.539 -6.188 2.577 -99.200 -91.000 TRP 22 1.040 4.428 18.208 -5.399 -99.200 -91.000 TRP6 22 1.020 2.065 17.879 -5.701 -99.200 -91.000 TRP 26 1.040 7.619 3.219 -0.145 -99.200 -91.000 TRP6 26 1.020 8.555 1.903 -1.910 -99.200 -91.000 TYR 28 0.840 -0.433 -4.939 -3.717 -99.200 -91.000 HIS 36 0.900 3.337 2.583 -7.499 -99.200 -91.000 PHE 38 1.000 1.084 7.336 -2.923 -99.200 -91.000 TYR 40 0.840 -0.759 11.971 1.015 -99.200 -91.000 PHE 50 1.000 0.083 0.140 2.547 -99.200 -91.000 HIS 51 0.900 2.941 3.704 7.519 -99.200 -91.000 HIS 65 0.900 4.882 -12.091 3.953 -99.200 -91.000 HIS 66 0.900 4.923 -22.509 5.914 -99.200 -91.000 HIS 67 0.900 3.983 -15.733 9.208 -99.200 -91.000 HIS 68 0.900 -3.814 -21.732 7.708 -99.200 -91.000 HIS 69 0.900 -1.841 -13.792 6.341 -99.200 -91.000 HIS 70 0.900 -7.424 -15.528 3.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA15 GLU 1 HA -0.21 0.21 0.27 -0.75 4.29 3.81 2ddiA15 GLU 1 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 2ddiA15 GLU 1 HB3 -0.14 -0.05 0.12 -0.04 1.99 1.87 2ddiA15 GLU 1 HG2 -0.50 -0.04 0.11 -0.04 2.34 1.87 2ddiA15 GLU 1 HG3 -0.33 0.09 0.10 -0.04 2.34 2.16 2ddiA15 ALA 2 H -0.12 0.09 0.16 -0.55 8.40 7.98 2ddiA15 ALA 2 HA -0.15 0.10 0.40 -0.75 4.34 3.94 2ddiA15 ALA 2 HB3 -0.08 0.02 0.06 -0.04 1.41 1.36 2ddiA15 GLU 3 H -0.04 0.17 0.22 -0.55 8.60 8.40 2ddiA15 GLU 3 HA 0.05 0.18 0.81 -0.75 4.29 4.58 2ddiA15 GLU 3 HB2 0.01 0.18 0.22 -0.04 2.09 2.46 2ddiA15 GLU 3 HB3 0.08 -0.07 0.11 -0.04 1.99 2.06 2ddiA15 GLU 3 HG2 0.10 0.00 0.06 -0.04 2.34 2.45 2ddiA15 GLU 3 HG3 0.04 0.04 -0.05 -0.04 2.34 2.33 2ddiA15 ALA 4 H -0.01 0.33 0.21 -0.55 8.40 8.38 2ddiA15 ALA 4 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2ddiA15 ALA 4 HB3 -0.05 0.05 0.17 -0.04 1.41 1.53 2ddiA15 GLU 5 H 0.13 0.24 -1.11 -0.55 8.60 7.30 2ddiA15 GLU 5 HA 0.29 0.06 0.46 -0.75 4.29 4.34 2ddiA15 GLU 5 HB2 0.15 0.03 -0.11 -0.04 2.09 2.12 2ddiA15 GLU 5 HB3 0.17 -0.02 0.02 -0.04 1.99 2.12 2ddiA15 GLU 5 HG2 0.12 0.05 -0.57 -0.04 2.34 1.90 2ddiA15 GLU 5 HG3 0.12 0.06 -0.09 -0.04 2.34 2.39 2ddiA15 PHE 6 H 0.18 0.28 -0.10 -0.55 8.34 8.14 2ddiA15 PHE 6 HA 0.04 0.15 0.50 -0.75 4.62 4.56 2ddiA15 PHE 6 HB2 0.03 0.04 -0.08 -0.04 3.15 3.11 2ddiA15 PHE 6 HB3 0.03 0.04 -0.05 -0.04 3.06 3.04 2ddiA15 PHE 6 HD2 0.03 0.07 -0.05 -0.04 7.28 7.28 2ddiA15 PHE 6 HE2 0.02 0.03 0.03 -0.04 7.38 7.41 2ddiA15 PHE 6 HZ 0.02 -0.00 0.03 -0.04 7.32 7.32 2ddiA15 THR 7 H -2.11 0.15 0.04 -0.55 8.28 5.81 2ddiA15 THR 7 HA -0.21 0.11 0.70 -0.75 4.39 4.23 2ddiA15 THR 7 HB -0.69 -0.03 0.18 -0.04 4.32 3.75 2ddiA15 THR 7 HG23 -0.12 0.02 -0.06 -0.04 1.22 1.02 2ddiA15 ASP 8 H -0.01 0.32 0.10 -0.55 8.40 8.26 2ddiA15 ASP 8 HA 0.12 0.16 0.59 -0.75 4.63 4.74 2ddiA15 ASP 8 HB2 0.09 0.19 -0.09 -0.04 2.71 2.86 2ddiA15 ASP 8 HB3 0.05 0.02 -0.02 -0.04 2.70 2.70 2ddiA15 ALA 9 H 0.08 0.19 0.11 -0.55 8.40 8.23 2ddiA15 ALA 9 HA 0.04 0.09 0.37 -0.75 4.34 4.09 2ddiA15 ALA 9 HB3 0.01 0.01 -0.13 -0.04 1.41 1.26 2ddiA15 CYS 10 H 0.16 -0.01 -0.51 -0.55 8.50 7.59 2ddiA15 CYS 10 HA 0.31 0.01 0.34 -0.75 4.58 4.48 2ddiA15 CYS 10 HB2 -0.02 0.02 0.02 -0.04 2.97 2.95 2ddiA15 CYS 10 HB3 0.15 -0.05 0.01 -0.04 2.97 3.03 2ddiA15 VAL 11 H 0.08 0.39 -0.41 -0.55 8.24 7.76 2ddiA15 VAL 11 HA 0.12 0.04 0.46 -0.75 4.13 3.99 2ddiA15 VAL 11 HB 0.00 0.07 -0.00 -0.04 2.12 2.15 2ddiA15 VAL 11 HG13 0.00 -0.02 0.00 -0.04 0.97 0.91 2ddiA15 VAL 11 HG23 0.03 -0.01 0.00 -0.04 0.95 0.94 2ddiA15 LEU 12 H 0.05 0.31 -0.30 -0.55 8.37 7.88 2ddiA15 LEU 12 HA 0.00 0.02 0.51 -0.75 4.35 4.13 2ddiA15 LEU 12 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 2ddiA15 LEU 12 HB3 0.02 0.02 0.21 -0.04 1.64 1.85 2ddiA15 LEU 12 HG -0.01 0.12 -0.08 -0.04 1.64 1.63 2ddiA15 LEU 12 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2ddiA15 LEU 12 HD23 0.01 -0.06 0.06 -0.04 0.89 0.86 2ddiA15 PRO 13 HA -0.04 0.08 0.47 -0.51 4.44 4.43 2ddiA15 PRO 13 HB2 -0.02 0.00 -0.01 -0.04 2.28 2.21 2ddiA15 PRO 13 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 2ddiA15 PRO 13 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.06 2ddiA15 PRO 13 HG3 -0.02 0.04 0.13 -0.04 2.03 2.15 2ddiA15 PRO 13 HD2 -0.00 0.01 0.24 -0.04 3.68 3.88 2ddiA15 PRO 13 HD3 -0.01 0.26 0.31 -0.04 3.65 4.17 2ddiA15 ALA 14 H -0.10 0.08 0.19 -0.55 8.40 8.02 2ddiA15 ALA 14 HA -0.20 0.10 0.67 -0.75 4.34 4.16 2ddiA15 ALA 14 HB3 -0.67 0.02 0.03 -0.04 1.41 0.75 2ddiA15 VAL 15 H 0.12 0.34 0.23 -0.55 8.24 8.37 2ddiA15 VAL 15 HA 0.10 0.12 0.68 -0.75 4.13 4.29 2ddiA15 VAL 15 HB 0.13 -0.14 0.01 -0.04 2.12 2.07 2ddiA15 VAL 15 HG13 0.12 0.01 -0.14 -0.04 0.97 0.92 2ddiA15 VAL 15 HG23 0.05 0.03 -0.23 -0.04 0.95 0.75 2ddiA15 GLN 16 H 0.15 0.09 0.13 -0.55 8.47 8.29 2ddiA15 GLN 16 HA 0.29 0.23 0.70 -0.75 4.36 4.82 2ddiA15 GLN 16 HB2 0.11 -0.05 0.18 -0.04 2.15 2.35 2ddiA15 GLN 16 HB3 0.27 0.08 -0.09 -0.04 2.02 2.24 2ddiA15 GLN 16 HG2 -0.04 0.09 -0.17 -0.04 2.40 2.24 2ddiA15 GLN 16 HG3 0.04 -0.05 0.01 -0.04 2.39 2.35 2ddiA15 GLN 16 HE21 -1.62 0.03 -0.15 -0.04 6.97 5.19 2ddiA15 GLN 16 HE22 -1.13 -0.02 -0.06 -0.04 7.69 6.44 2ddiA15 GLY 17 H 0.18 0.13 0.12 -0.55 8.43 8.32 2ddiA15 GLY 17 HA2 0.13 0.07 0.32 -0.51 4.01 4.02 2ddiA15 GLY 17 HA3 0.10 0.19 0.68 -0.51 4.01 4.48 2ddiA15 PRO 18 HA 0.07 0.12 0.46 -0.51 4.44 4.57 2ddiA15 PRO 18 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2ddiA15 PRO 18 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 2ddiA15 PRO 18 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.01 2ddiA15 PRO 18 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2ddiA15 PRO 18 HD2 0.04 0.18 0.18 -0.04 3.68 4.03 2ddiA15 PRO 18 HD3 0.06 0.11 0.12 -0.04 3.65 3.91 2ddiA15 CYS 19 H -0.03 0.01 -0.31 -0.55 8.50 7.62 2ddiA15 CYS 19 HA -0.14 0.09 0.44 -0.75 4.58 4.21 2ddiA15 CYS 19 HB2 -0.24 0.12 0.13 -0.04 2.97 2.94 2ddiA15 CYS 19 HB3 -0.29 -0.17 0.25 -0.04 2.97 2.72 2ddiA15 ARG 20 H -0.42 0.04 0.19 -0.55 8.46 7.72 2ddiA15 ARG 20 HA -1.18 0.21 0.52 -0.75 4.34 3.14 2ddiA15 ARG 20 HB2 -0.24 -0.05 0.04 -0.04 1.90 1.60 2ddiA15 ARG 20 HB3 -0.27 -0.02 0.15 -0.04 1.80 1.62 2ddiA15 ARG 20 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 2ddiA15 ARG 20 HG3 0.01 0.22 0.07 -0.04 1.67 1.93 2ddiA15 ARG 20 HD2 -0.06 -0.06 -0.04 -0.04 3.22 3.02 2ddiA15 ARG 20 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2ddiA15 GLY 21 H -0.78 0.05 0.15 -0.55 8.43 7.30 2ddiA15 GLY 21 HA2 -0.57 0.15 0.76 -0.51 4.01 3.83 2ddiA15 GLY 21 HA3 -0.41 0.02 0.28 -0.51 4.01 3.39 2ddiA15 TRP 22 H -0.14 0.23 0.09 -0.55 7.97 7.60 2ddiA15 TRP 22 HA -0.11 0.34 0.94 -0.75 4.62 5.04 2ddiA15 TRP 22 HB2 -0.05 -0.03 0.05 -0.04 3.23 3.16 2ddiA15 TRP 22 HB3 -0.06 -0.01 -0.06 -0.04 3.23 3.06 2ddiA15 TRP 22 HD1 -0.03 -0.04 -0.06 -0.04 7.22 7.05 2ddiA15 TRP 22 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.06 2ddiA15 TRP 22 HE3 -0.09 0.14 -0.21 -0.04 7.59 7.39 2ddiA15 TRP 22 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.33 2ddiA15 TRP 22 HZ3 -0.05 -0.07 -0.31 -0.04 7.13 6.66 2ddiA15 TRP 22 HH2 -0.02 0.13 -0.07 -0.04 7.19 7.19 2ddiA15 GLU 23 H 0.11 0.81 0.23 -0.55 8.60 9.21 2ddiA15 GLU 23 HA 0.04 0.15 0.71 -0.75 4.29 4.43 2ddiA15 GLU 23 HB2 -0.05 -0.02 -0.23 -0.04 2.09 1.75 2ddiA15 GLU 23 HB3 -0.10 -0.10 -0.14 -0.04 1.99 1.61 2ddiA15 GLU 23 HG2 0.16 -0.05 -0.08 -0.04 2.34 2.33 2ddiA15 GLU 23 HG3 0.17 0.07 -0.24 -0.04 2.34 2.30 2ddiA15 PRO 24 HA -0.15 0.22 0.77 -0.51 4.44 4.77 2ddiA15 PRO 24 HB2 -0.07 0.01 0.00 -0.04 2.28 2.19 2ddiA15 PRO 24 HB3 -0.05 -0.01 0.08 -0.04 2.02 2.00 2ddiA15 PRO 24 HG2 0.03 0.02 0.15 -0.04 2.03 2.19 2ddiA15 PRO 24 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2ddiA15 PRO 24 HD2 0.04 0.07 0.26 -0.04 3.68 4.01 2ddiA15 PRO 24 HD3 0.03 0.17 0.10 -0.04 3.65 3.91 2ddiA15 ARG 25 H -0.43 0.57 0.39 -0.55 8.46 8.43 2ddiA15 ARG 25 HA 0.03 0.17 0.67 -0.75 4.34 4.46 2ddiA15 ARG 25 HB2 -0.85 0.01 -0.02 -0.04 1.90 1.00 2ddiA15 ARG 25 HB3 -0.00 -0.02 0.16 -0.04 1.80 1.90 2ddiA15 ARG 25 HG2 -0.00 -0.02 -0.56 -0.04 1.67 1.05 2ddiA15 ARG 25 HG3 -0.19 -0.03 -0.10 -0.04 1.67 1.31 2ddiA15 ARG 25 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 2ddiA15 ARG 25 HD3 0.07 0.11 0.16 -0.04 3.22 3.53 2ddiA15 TRP 26 H 0.37 0.51 0.21 -0.55 7.97 8.51 2ddiA15 TRP 26 HA 0.24 0.25 0.80 -0.75 4.62 5.15 2ddiA15 TRP 26 HB2 0.17 -0.12 -0.29 -0.04 3.23 2.95 2ddiA15 TRP 26 HB3 0.13 0.02 -0.28 -0.04 3.23 3.06 2ddiA15 TRP 26 HD1 0.08 0.14 -0.50 -0.04 7.22 6.89 2ddiA15 TRP 26 HE1 0.06 0.07 -0.13 -0.04 10.20 10.16 2ddiA15 TRP 26 HE3 0.05 0.03 -0.41 -0.04 7.59 7.23 2ddiA15 TRP 26 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.44 2ddiA15 TRP 26 HZ3 0.07 0.26 -0.21 -0.04 7.13 7.21 2ddiA15 TRP 26 HH2 0.06 0.04 -0.01 -0.04 7.19 7.24 2ddiA15 ALA 27 H 0.08 0.74 0.22 -0.55 8.40 8.90 2ddiA15 ALA 27 HA 0.28 0.01 0.57 -0.75 4.34 4.44 2ddiA15 ALA 27 HB3 -0.62 0.09 -0.05 -0.04 1.41 0.79 2ddiA15 TYR 28 H 0.22 0.12 0.09 -0.55 8.29 8.16 2ddiA15 TYR 28 HA -0.07 0.05 0.59 -0.75 4.56 4.38 2ddiA15 TYR 28 HB2 -0.19 -0.07 0.02 -0.04 3.06 2.78 2ddiA15 TYR 28 HB3 -0.02 0.11 0.15 -0.04 2.98 3.18 2ddiA15 TYR 28 HD2 -0.05 -0.02 -0.38 -0.04 7.15 6.67 2ddiA15 TYR 28 HE2 -0.03 -0.01 -0.24 -0.04 6.85 6.54 2ddiA15 SER 29 H -0.56 0.62 0.22 -0.55 8.46 8.19 2ddiA15 SER 29 HA -0.19 0.27 0.66 -0.75 4.49 4.48 2ddiA15 SER 29 HB2 -0.00 0.15 0.17 -0.04 3.95 4.23 2ddiA15 SER 29 HB3 -0.04 -0.12 0.03 -0.04 3.93 3.76 2ddiA15 PRO 30 HA -0.36 0.13 0.47 -0.51 4.44 4.17 2ddiA15 PRO 30 HB2 -0.01 0.04 0.03 -0.04 2.28 2.29 2ddiA15 PRO 30 HB3 0.12 0.05 0.06 -0.04 2.02 2.21 2ddiA15 PRO 30 HG2 -0.05 -0.04 0.13 -0.04 2.03 2.03 2ddiA15 PRO 30 HG3 0.01 0.14 0.14 -0.04 2.03 2.28 2ddiA15 PRO 30 HD2 -0.11 0.13 0.17 -0.04 3.68 3.83 2ddiA15 PRO 30 HD3 -0.06 0.36 -0.02 -0.04 3.65 3.90 2ddiA15 LEU 31 H -0.12 0.20 -0.08 -0.55 8.37 7.83 2ddiA15 LEU 31 HA -0.05 0.10 0.38 -0.75 4.35 4.02 2ddiA15 LEU 31 HB2 -0.06 -0.00 0.04 -0.04 1.64 1.58 2ddiA15 LEU 31 HB3 -0.04 0.03 0.04 -0.04 1.64 1.62 2ddiA15 LEU 31 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 2ddiA15 LEU 31 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 2ddiA15 LEU 31 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 2ddiA15 LEU 32 H -0.16 0.13 -0.69 -0.55 8.37 7.11 2ddiA15 LEU 32 HA -0.04 0.15 0.72 -0.75 4.35 4.42 2ddiA15 LEU 32 HB2 -0.06 0.06 0.04 -0.04 1.64 1.64 2ddiA15 LEU 32 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.58 2ddiA15 LEU 32 HG -0.05 -0.05 -0.24 -0.04 1.64 1.26 2ddiA15 LEU 32 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2ddiA15 LEU 32 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2ddiA15 GLN 33 H -0.17 0.13 -0.21 -0.55 8.47 7.67 2ddiA15 GLN 33 HA -0.10 0.01 0.38 -0.75 4.36 3.89 2ddiA15 GLN 33 HB2 -0.01 0.03 -0.03 -0.04 2.15 2.10 2ddiA15 GLN 33 HB3 0.01 0.05 0.07 -0.04 2.02 2.10 2ddiA15 GLN 33 HG2 0.13 0.05 0.09 -0.04 2.40 2.63 2ddiA15 GLN 33 HG3 0.05 -0.03 0.07 -0.04 2.39 2.44 2ddiA15 GLN 33 HE21 0.07 0.07 0.23 -0.04 6.97 7.30 2ddiA15 GLN 33 HE22 0.05 -0.07 0.07 -0.04 7.69 7.70 2ddiA15 GLN 34 H -0.32 0.45 -0.06 -0.55 8.47 7.99 2ddiA15 GLN 34 HA 0.16 0.10 0.62 -0.75 4.36 4.48 2ddiA15 GLN 34 HB2 0.04 0.23 -0.42 -0.04 2.15 1.95 2ddiA15 GLN 34 HB3 0.06 -0.05 -0.22 -0.04 2.02 1.77 2ddiA15 GLN 34 HG2 0.13 0.00 0.09 -0.04 2.40 2.58 2ddiA15 GLN 34 HG3 0.08 0.00 0.11 -0.04 2.39 2.54 2ddiA15 GLN 34 HE21 0.04 0.15 -0.05 -0.04 6.97 7.08 2ddiA15 GLN 34 HE22 0.04 -0.07 -0.01 -0.04 7.69 7.61 2ddiA15 CYS 35 H 0.17 0.15 0.14 -0.55 8.50 8.41 2ddiA15 CYS 35 HA 0.10 0.23 0.95 -0.75 4.58 5.11 2ddiA15 CYS 35 HB2 0.17 -0.03 0.02 -0.04 2.97 3.09 2ddiA15 CYS 35 HB3 0.40 -0.00 -0.18 -0.04 2.97 3.15 2ddiA15 HIS 36 H -0.07 0.72 0.32 -0.55 8.41 8.83 2ddiA15 HIS 36 HA 0.20 0.11 0.82 -0.75 4.63 5.00 2ddiA15 HIS 36 HB2 -0.04 0.03 0.09 -0.04 3.26 3.30 2ddiA15 HIS 36 HB3 0.04 -0.01 -0.20 -0.04 3.20 2.99 2ddiA15 HIS 36 HD2 -0.04 -0.02 -0.10 -0.04 6.97 6.77 2ddiA15 HIS 36 HE1 -0.09 -0.07 -0.08 -0.04 7.75 7.46 2ddiA15 PRO 37 HA -1.07 0.19 0.67 -0.51 4.44 3.72 2ddiA15 PRO 37 HB2 -0.33 0.00 -0.06 -0.04 2.28 1.85 2ddiA15 PRO 37 HB3 -0.74 0.03 0.08 -0.04 2.02 1.36 2ddiA15 PRO 37 HG2 -0.32 0.03 0.05 -0.04 2.03 1.75 2ddiA15 PRO 37 HG3 -1.30 -0.01 0.04 -0.04 2.03 0.72 2ddiA15 PRO 37 HD2 -0.17 0.11 0.20 -0.04 3.68 3.78 2ddiA15 PRO 37 HD3 -0.42 0.11 0.21 -0.04 3.65 3.50 2ddiA15 PHE 38 H -0.18 0.56 0.36 -0.55 8.34 8.52 2ddiA15 PHE 38 HA -0.05 0.06 0.44 -0.75 4.62 4.31 2ddiA15 PHE 38 HB2 0.04 -0.03 0.05 -0.04 3.15 3.16 2ddiA15 PHE 38 HB3 0.06 0.11 -0.26 -0.04 3.06 2.94 2ddiA15 PHE 38 HD2 -0.01 0.05 -0.40 -0.04 7.28 6.88 2ddiA15 PHE 38 HE2 0.04 0.11 -0.17 -0.04 7.38 7.32 2ddiA15 PHE 38 HZ -0.17 0.05 0.01 -0.04 7.32 7.16 2ddiA15 VAL 39 H 0.07 0.16 0.12 -0.55 8.24 8.04 2ddiA15 VAL 39 HA -0.12 0.11 0.78 -0.75 4.13 4.15 2ddiA15 VAL 39 HB -0.21 -0.03 0.08 -0.04 2.12 1.93 2ddiA15 VAL 39 HG13 -0.30 0.00 -0.12 -0.04 0.97 0.51 2ddiA15 VAL 39 HG23 -0.20 -0.00 -0.04 -0.04 0.95 0.67 2ddiA15 TYR 40 H -0.03 0.53 0.34 -0.55 8.29 8.58 2ddiA15 TYR 40 HA 0.07 0.24 0.88 -0.75 4.56 5.00 2ddiA15 TYR 40 HB2 -0.61 0.04 -0.00 -0.04 3.06 2.44 2ddiA15 TYR 40 HB3 -0.39 0.16 0.10 -0.04 2.98 2.81 2ddiA15 TYR 40 HD2 0.04 0.15 0.07 -0.04 7.15 7.37 2ddiA15 TYR 40 HE2 0.04 0.04 -0.09 -0.04 6.85 6.81 2ddiA15 GLY 41 H -0.49 0.64 0.25 -0.55 8.43 8.28 2ddiA15 GLY 41 HA2 -0.08 0.36 0.73 -0.51 4.01 4.51 2ddiA15 GLY 41 HA3 -0.15 -0.04 0.20 -0.51 4.01 3.51 2ddiA15 GLY 42 H -1.97 0.16 -0.09 -0.55 8.43 5.98 2ddiA15 GLY 42 HA2 -0.22 0.03 0.31 -0.51 4.01 3.61 2ddiA15 GLY 42 HA3 -0.22 0.04 0.36 -0.51 4.01 3.68 2ddiA15 CYS 43 H -0.25 0.31 -0.85 -0.55 8.50 7.16 2ddiA15 CYS 43 HA -0.01 0.14 0.61 -0.75 4.58 4.56 2ddiA15 CYS 43 HB2 -0.03 -0.07 0.17 -0.04 2.97 3.00 2ddiA15 CYS 43 HB3 -0.08 0.03 0.08 -0.04 2.97 2.95 2ddiA15 GLU 44 H 0.03 0.05 0.10 -0.55 8.60 8.24 2ddiA15 GLU 44 HA 0.10 0.04 0.39 -0.75 4.29 4.07 2ddiA15 GLU 44 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 2ddiA15 GLU 44 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 2ddiA15 GLU 44 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddiA15 GLU 44 HG3 0.04 0.03 0.10 -0.04 2.34 2.47 2ddiA15 GLY 45 H 0.15 0.34 0.24 -0.55 8.43 8.61 2ddiA15 GLY 45 HA2 0.18 -0.03 0.35 -0.51 4.01 4.00 2ddiA15 GLY 45 HA3 0.38 0.18 0.22 -0.51 4.01 4.28 2ddiA15 ASN 46 H 0.13 0.15 0.11 -0.55 8.53 8.38 2ddiA15 ASN 46 HA 0.03 0.16 0.64 -0.75 4.76 4.84 2ddiA15 ASN 46 HB2 -0.01 0.08 0.06 -0.04 2.88 2.97 2ddiA15 ASN 46 HB3 0.00 -0.12 0.16 -0.04 2.79 2.79 2ddiA15 ASN 46 HD21 -0.00 0.49 -0.01 -0.04 7.03 7.46 2ddiA15 ASN 46 HD22 0.02 -0.08 -0.14 -0.04 7.74 7.50 2ddiA15 GLY 47 H -0.01 0.15 0.15 -0.55 8.43 8.17 2ddiA15 GLY 47 HA2 -0.07 0.15 0.32 -0.51 4.01 3.90 2ddiA15 GLY 47 HA3 -0.04 -0.01 0.31 -0.51 4.01 3.77 2ddiA15 ASN 48 H -0.05 0.09 -0.31 -0.55 8.53 7.70 2ddiA15 ASN 48 HA -0.05 -0.06 0.44 -0.75 4.76 4.34 2ddiA15 ASN 48 HB2 -0.00 0.28 0.05 -0.04 2.88 3.17 2ddiA15 ASN 48 HB3 -0.12 -0.04 0.04 -0.04 2.79 2.62 2ddiA15 ASN 48 HD21 -0.01 0.68 0.06 -0.04 7.03 7.72 2ddiA15 ASN 48 HD22 0.07 0.25 0.20 -0.04 7.74 8.22 2ddiA15 ASN 49 H -0.47 0.43 0.09 -0.55 8.53 8.03 2ddiA15 ASN 49 HA 0.10 0.17 0.75 -0.75 4.76 5.03 2ddiA15 ASN 49 HB2 -0.19 0.09 -0.37 -0.04 2.88 2.38 2ddiA15 ASN 49 HB3 -0.26 -0.02 0.05 -0.04 2.79 2.51 2ddiA15 ASN 49 HD21 -0.81 0.08 -0.08 -0.04 7.03 6.18 2ddiA15 ASN 49 HD22 -1.05 -0.05 -0.07 -0.04 7.74 6.53 2ddiA15 PHE 50 H 0.18 0.75 0.29 -0.55 8.34 9.01 2ddiA15 PHE 50 HA -0.46 0.17 0.88 -0.75 4.62 4.47 2ddiA15 PHE 50 HB2 0.17 0.06 -0.13 -0.04 3.15 3.21 2ddiA15 PHE 50 HB3 -0.01 -0.17 -0.01 -0.04 3.06 2.83 2ddiA15 PHE 50 HD2 0.02 0.02 -0.20 -0.04 7.28 7.09 2ddiA15 PHE 50 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 2ddiA15 PHE 50 HZ -0.02 -0.10 -0.03 -0.04 7.32 7.14 2ddiA15 HIS 51 H -0.21 0.11 0.16 -0.55 8.41 7.93 2ddiA15 HIS 51 HA 0.17 0.21 0.38 -0.75 4.63 4.63 2ddiA15 HIS 51 HB2 0.08 -0.07 0.04 -0.04 3.26 3.26 2ddiA15 HIS 51 HB3 0.08 0.06 0.09 -0.04 3.20 3.39 2ddiA15 HIS 51 HD2 0.14 -0.07 0.07 -0.04 6.97 7.06 2ddiA15 HIS 51 HE1 -0.03 0.06 -0.01 -0.04 7.75 7.73 2ddiA15 SER 52 H 0.11 0.12 -0.01 -0.55 8.46 8.13 2ddiA15 SER 52 HA -0.41 0.24 0.55 -0.75 4.49 4.12 2ddiA15 SER 52 HB2 -0.24 -0.12 0.08 -0.04 3.95 3.62 2ddiA15 SER 52 HB3 -0.03 0.29 -0.11 -0.04 3.93 4.04 2ddiA15 ARG 53 H -1.19 0.23 0.09 -0.55 8.46 7.04 2ddiA15 ARG 53 HA -1.16 0.14 0.41 -0.75 4.34 2.97 2ddiA15 ARG 53 HB2 -1.99 0.08 0.07 -0.04 1.90 0.02 2ddiA15 ARG 53 HB3 -0.66 -0.05 0.12 -0.04 1.80 1.16 2ddiA15 ARG 53 HG2 -0.29 0.05 -0.02 -0.04 1.67 1.37 2ddiA15 ARG 53 HG3 -0.31 -0.00 -0.21 -0.04 1.67 1.11 2ddiA15 ARG 53 HD2 -0.23 -0.10 0.00 -0.04 3.22 2.85 2ddiA15 ARG 53 HD3 -0.04 0.09 -0.04 -0.04 3.22 3.19 2ddiA15 GLU 54 H -0.37 0.07 -0.10 -0.55 8.60 7.65 2ddiA15 GLU 54 HA -0.15 0.15 0.36 -0.75 4.29 3.90 2ddiA15 GLU 54 HB2 -0.13 0.10 0.08 -0.04 2.09 2.10 2ddiA15 GLU 54 HB3 -0.15 -0.08 0.09 -0.04 1.99 1.81 2ddiA15 GLU 54 HG2 -0.05 0.07 -0.14 -0.04 2.34 2.17 2ddiA15 GLU 54 HG3 -0.06 0.08 -0.02 -0.04 2.34 2.30 2ddiA15 SER 55 H -0.07 0.08 -0.16 -0.55 8.46 7.76 2ddiA15 SER 55 HA 0.02 0.14 0.15 -0.75 4.49 4.04 2ddiA15 SER 55 HB2 0.31 0.09 0.03 -0.04 3.95 4.34 2ddiA15 SER 55 HB3 0.15 0.07 0.05 -0.04 3.93 4.16 2ddiA15 CYS 56 H -0.15 0.29 -0.53 -0.55 8.50 7.56 2ddiA15 CYS 56 HA -1.29 0.03 0.51 -0.75 4.58 3.08 2ddiA15 CYS 56 HB2 -0.02 0.07 -0.00 -0.04 2.97 2.97 2ddiA15 CYS 56 HB3 -0.16 0.16 0.05 -0.04 2.97 2.98 2ddiA15 GLU 57 H -0.19 0.57 -0.02 -0.55 8.60 8.42 2ddiA15 GLU 57 HA -0.14 0.20 0.47 -0.75 4.29 4.06 2ddiA15 GLU 57 HB2 -0.08 0.02 0.05 -0.04 2.09 2.05 2ddiA15 GLU 57 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.94 2ddiA15 GLU 57 HG2 0.06 0.06 -0.03 -0.04 2.34 2.39 2ddiA15 GLU 57 HG3 -0.03 0.02 0.04 -0.04 2.34 2.32 2ddiA15 ASP 58 H -0.09 0.51 -0.21 -0.55 8.40 8.06 2ddiA15 ASP 58 HA 0.17 0.07 0.64 -0.75 4.63 4.76 2ddiA15 ASP 58 HB2 0.02 -0.06 0.02 -0.04 2.71 2.65 2ddiA15 ASP 58 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 2ddiA15 ALA 59 H -0.21 0.26 -0.37 -0.55 8.40 7.54 2ddiA15 ALA 59 HA -0.06 -0.01 0.54 -0.75 4.34 4.05 2ddiA15 ALA 59 HB3 -0.17 -0.01 0.15 -0.04 1.41 1.34 2ddiA15 CYS 60 H -0.42 0.59 -0.06 -0.55 8.50 8.06 2ddiA15 CYS 60 HA -0.30 0.12 0.86 -0.75 4.58 4.50 2ddiA15 CYS 60 HB2 -1.07 -0.04 0.09 -0.04 2.97 1.91 2ddiA15 CYS 60 HB3 -1.13 0.07 0.04 -0.04 2.97 1.90 2ddiA15 PRO 61 HA -0.03 0.08 0.56 -0.51 4.44 4.55 2ddiA15 PRO 61 HB2 -0.13 -0.13 0.08 -0.04 2.28 2.06 2ddiA15 PRO 61 HB3 -0.04 0.16 0.11 -0.04 2.02 2.21 2ddiA15 PRO 61 HG2 -0.14 0.16 -0.12 -0.04 2.03 1.89 2ddiA15 PRO 61 HG3 -0.35 -0.03 -0.02 -0.04 2.03 1.58 2ddiA15 PRO 61 HD2 -0.14 -0.00 0.03 -0.04 3.68 3.53 2ddiA15 PRO 61 HD3 -0.17 0.21 -0.68 -0.04 3.65 2.97 2ddiA15 VAL 62 H 0.02 0.08 0.05 -0.55 8.24 7.85 2ddiA15 VAL 62 HA 0.02 0.15 0.63 -0.75 4.13 4.18 2ddiA15 VAL 62 HB 0.04 0.06 0.14 -0.04 2.12 2.32 2ddiA15 VAL 62 HG13 0.03 -0.04 0.11 -0.04 0.97 1.03 2ddiA15 VAL 62 HG23 0.06 0.03 0.02 -0.04 0.95 1.02 2ddiA15 VAL 63 H 0.00 0.07 0.09 -0.55 8.24 7.85 2ddiA15 VAL 63 HA -0.05 0.05 0.45 -0.75 4.13 3.82 2ddiA15 VAL 63 HB 0.01 0.02 0.03 -0.04 2.12 2.13 2ddiA15 VAL 63 HG13 -0.02 0.02 0.01 -0.04 0.97 0.94 2ddiA15 VAL 63 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 2ddiA15 ASP 64 H -0.07 0.05 0.09 -0.55 8.40 7.93 2ddiA15 ASP 64 HA -0.00 0.07 0.29 -0.75 4.63 4.23 2ddiA15 ASP 64 HB2 -0.20 0.03 0.09 -0.04 2.71 2.60 2ddiA15 ASP 64 HB3 -0.05 0.01 0.04 -0.04 2.70 2.67 2ddiA15 HIS 65 H -0.07 0.16 0.14 -0.55 8.41 8.09 2ddiA15 HIS 65 HA -0.02 0.09 0.61 -0.75 4.63 4.55 2ddiA15 HIS 65 HB2 -0.07 -0.02 0.13 -0.04 3.26 3.26 2ddiA15 HIS 65 HB3 -0.10 0.02 0.02 -0.04 3.20 3.09 2ddiA15 HIS 65 HD2 0.00 0.04 0.00 -0.04 6.97 6.97 2ddiA15 HIS 65 HE1 -0.02 0.02 0.05 -0.04 7.75 7.76 2ddiA15 HIS 66 H 0.09 0.22 0.19 -0.55 8.41 8.37 2ddiA15 HIS 66 HA 0.01 -0.01 0.03 -0.75 4.63 3.91 2ddiA15 HIS 66 HB2 -0.02 0.01 0.13 -0.04 3.26 3.35 2ddiA15 HIS 66 HB3 -0.05 -0.03 0.17 -0.04 3.20 3.25 2ddiA15 HIS 66 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2ddiA15 HIS 66 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.67 2ddiA15 HIS 67 H -0.09 -0.01 -0.24 -0.55 8.41 7.53 2ddiA15 HIS 67 HA 0.00 0.13 0.62 -0.75 4.63 4.63 2ddiA15 HIS 67 HB2 0.09 -0.17 0.20 -0.04 3.26 3.35 2ddiA15 HIS 67 HB3 0.05 0.02 0.11 -0.04 3.20 3.34 2ddiA15 HIS 67 HD2 0.07 -0.00 0.02 -0.04 6.97 7.01 2ddiA15 HIS 67 HE1 0.12 -0.03 -0.01 -0.04 7.75 7.78 2ddiA15 HIS 68 H 0.20 0.04 0.11 -0.55 8.41 8.21 2ddiA15 HIS 68 HA -0.07 0.09 0.23 -0.75 4.63 4.13 2ddiA15 HIS 68 HB2 -0.07 0.17 0.37 -0.04 3.26 3.69 2ddiA15 HIS 68 HB3 -0.02 -0.02 0.04 -0.04 3.20 3.16 2ddiA15 HIS 68 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.94 2ddiA15 HIS 68 HE1 -0.01 -0.10 -0.03 -0.04 7.75 7.57 2ddiA15 HIS 69 H 0.09 0.08 0.17 -0.55 8.41 8.21 2ddiA15 HIS 69 HA -0.11 0.13 0.64 -0.75 4.63 4.53 2ddiA15 HIS 69 HB2 -0.05 0.07 0.20 -0.04 3.26 3.44 2ddiA15 HIS 69 HB3 -0.01 -0.06 0.19 -0.04 3.20 3.28 2ddiA15 HIS 69 HD2 0.02 -0.05 -0.23 -0.04 6.97 6.67 2ddiA15 HIS 69 HE1 -0.10 0.02 -0.06 -0.04 7.75 7.57 2ddiA15 HIS 70 H -0.25 0.19 -0.36 -0.55 8.41 7.45 2ddiA15 HIS 70 HA -0.16 0.23 0.35 -0.75 4.63 4.30 2ddiA15 HIS 70 HB2 -0.48 0.02 -0.18 -0.04 3.26 2.58 2ddiA15 HIS 70 HB3 -0.27 -0.04 0.00 -0.04 3.20 2.85 2ddiA15 HIS 70 HD2 -0.03 -0.04 0.01 -0.04 6.97 6.88 2ddiA15 HIS 70 HE1 0.03 0.18 0.09 -0.04 7.75 8.01