============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 20 0.840 13.352 8.886 0.726 -99.200 -91.000 TRP 36 1.040 4.290 -3.265 -1.083 -99.200 -91.000 TRP6 36 1.020 2.057 -2.763 -1.657 -99.200 -91.000 TYR 37 0.840 8.989 2.776 -3.751 -99.200 -91.000 HIS 46 0.900 14.601 2.000 -2.968 -99.200 -91.000 TRP 47 1.040 14.517 5.204 -11.045 -99.200 -91.000 TRP6 47 1.020 13.112 3.371 -11.531 -99.200 -91.000 HIS 50 0.900 11.905 -0.509 -7.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA14 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.61 2danA14 GLY 1 HA3 -0.00 -0.07 0.18 -0.51 4.01 3.61 2danA14 SER 2 H -0.00 0.17 -0.01 -0.55 8.46 8.07 2danA14 SER 2 HA -0.00 0.17 0.97 -0.75 4.49 4.87 2danA14 SER 2 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 2danA14 SER 2 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2danA14 SER 3 H -0.00 0.26 0.01 -0.55 8.46 8.18 2danA14 SER 3 HA -0.00 0.08 0.27 -0.75 4.49 4.08 2danA14 SER 3 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.95 2danA14 SER 3 HB3 -0.00 -0.00 -0.01 -0.04 3.93 3.88 2danA14 GLY 4 H -0.00 -0.01 -0.39 -0.55 8.43 7.47 2danA14 GLY 4 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 2danA14 GLY 4 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 2danA14 SER 5 H -0.00 0.00 -0.26 -0.55 8.46 7.66 2danA14 SER 5 HA -0.00 0.22 0.92 -0.75 4.49 4.88 2danA14 SER 5 HB2 -0.00 0.19 -0.13 -0.04 3.95 3.97 2danA14 SER 5 HB3 -0.00 -0.08 -0.11 -0.04 3.93 3.69 2danA14 SER 6 H -0.00 0.23 0.15 -0.55 8.46 8.29 2danA14 SER 6 HA -0.00 0.17 0.96 -0.75 4.49 4.87 2danA14 SER 6 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 2danA14 SER 6 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.90 2danA14 GLY 7 H -0.00 0.19 0.09 -0.55 8.43 8.16 2danA14 GLY 7 HA2 -0.00 0.23 0.75 -0.51 4.01 4.48 2danA14 GLY 7 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2danA14 LEU 8 H -0.00 0.10 -0.43 -0.55 8.37 7.49 2danA14 LEU 8 HA -0.00 0.19 0.87 -0.75 4.35 4.66 2danA14 LEU 8 HB2 -0.00 0.01 0.16 -0.04 1.64 1.77 2danA14 LEU 8 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 2danA14 LEU 8 HG -0.00 0.05 -0.19 -0.04 1.64 1.45 2danA14 LEU 8 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2danA14 LEU 8 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2danA14 GLU 9 H -0.00 0.27 -0.05 -0.55 8.60 8.27 2danA14 GLU 9 HA -0.00 0.19 0.83 -0.75 4.29 4.56 2danA14 GLU 9 HB2 -0.00 0.02 -0.06 -0.04 2.09 2.01 2danA14 GLU 9 HB3 -0.00 0.01 0.16 -0.04 1.99 2.11 2danA14 GLU 9 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 2danA14 GLU 9 HG3 -0.00 -0.03 -0.09 -0.04 2.34 2.17 2danA14 ALA 10 H -0.01 0.31 -0.08 -0.55 8.40 8.07 2danA14 ALA 10 HA -0.01 0.17 0.93 -0.75 4.34 4.68 2danA14 ALA 10 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 2danA14 VAL 11 H -0.01 0.22 0.04 -0.55 8.24 7.94 2danA14 VAL 11 HA -0.01 0.18 0.96 -0.75 4.13 4.51 2danA14 VAL 11 HB -0.01 -0.02 0.13 -0.04 2.12 2.19 2danA14 VAL 11 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 2danA14 VAL 11 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 2danA14 ALA 12 H -0.01 0.18 0.09 -0.55 8.40 8.11 2danA14 ALA 12 HA -0.02 0.14 0.76 -0.75 4.34 4.47 2danA14 ALA 12 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2danA14 PRO 13 HA -0.02 0.08 0.38 -0.51 4.44 4.36 2danA14 PRO 13 HB2 -0.03 0.04 0.19 -0.04 2.28 2.44 2danA14 PRO 13 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 2danA14 PRO 13 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.96 2danA14 PRO 13 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2danA14 PRO 13 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 2danA14 PRO 13 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2danA14 GLU 14 H -0.05 0.17 0.19 -0.55 8.60 8.37 2danA14 GLU 14 HA -0.07 0.20 0.81 -0.75 4.29 4.48 2danA14 GLU 14 HB2 -0.09 -0.01 0.03 -0.04 2.09 1.98 2danA14 GLU 14 HB3 -0.05 0.09 -0.04 -0.04 1.99 1.95 2danA14 GLU 14 HG2 -0.04 -0.10 0.02 -0.04 2.34 2.18 2danA14 GLU 14 HG3 -0.06 0.00 -0.09 -0.04 2.34 2.16 2danA14 ARG 15 H -0.13 0.26 0.17 -0.55 8.46 8.20 2danA14 ARG 15 HA -0.27 0.12 0.59 -0.75 4.34 4.01 2danA14 ARG 15 HB2 -0.20 0.06 -0.00 -0.04 1.90 1.71 2danA14 ARG 15 HB3 -0.15 0.07 0.06 -0.04 1.80 1.74 2danA14 ARG 15 HG2 -0.09 -0.01 -0.13 -0.04 1.67 1.40 2danA14 ARG 15 HG3 -0.10 -0.14 -0.47 -0.04 1.67 0.92 2danA14 ARG 15 HD2 -0.12 -0.03 0.11 -0.04 3.22 3.14 2danA14 ARG 15 HD3 -0.12 0.05 -0.04 -0.04 3.22 3.07 2danA14 PRO 16 HA -0.55 0.13 0.36 -0.51 4.44 3.86 2danA14 PRO 16 HB2 -1.34 -0.13 0.02 -0.04 2.28 0.79 2danA14 PRO 16 HB3 -2.73 0.08 0.00 -0.04 2.02 -0.67 2danA14 PRO 16 HG2 -0.81 -0.04 -0.26 -0.04 2.03 0.87 2danA14 PRO 16 HG3 -3.29 0.05 -0.19 -0.04 2.03 -1.44 2danA14 PRO 16 HD2 -0.51 0.26 0.19 -0.04 3.68 3.58 2danA14 PRO 16 HD3 -0.83 0.13 0.08 -0.04 3.65 3.00 2danA14 ARG 17 H -0.28 0.22 0.09 -0.55 8.46 7.93 2danA14 ARG 17 HA -0.10 0.12 0.48 -0.75 4.34 4.09 2danA14 ARG 17 HB2 -0.11 0.07 -0.32 -0.04 1.90 1.50 2danA14 ARG 17 HB3 -0.07 0.04 -0.08 -0.04 1.80 1.66 2danA14 ARG 17 HG2 -0.05 0.04 -0.09 -0.04 1.67 1.53 2danA14 ARG 17 HG3 -0.05 -0.31 -0.38 -0.04 1.67 0.89 2danA14 ARG 17 HD2 -0.06 -0.29 -0.67 -0.04 3.22 2.16 2danA14 ARG 17 HD3 -0.08 0.13 -0.13 -0.04 3.22 3.09 2danA14 CYS 18 H -0.02 0.60 0.07 -0.55 8.50 8.60 2danA14 CYS 18 HA -0.06 0.13 0.21 -0.75 4.58 4.11 2danA14 CYS 18 HB2 0.06 0.29 0.22 -0.04 2.97 3.50 2danA14 CYS 18 HB3 0.06 -0.31 0.21 -0.04 2.97 2.88 2danA14 ALA 19 H -0.28 0.11 0.32 -0.55 8.40 8.01 2danA14 ALA 19 HA -0.24 0.32 0.86 -0.75 4.34 4.52 2danA14 ALA 19 HB3 -0.57 0.03 0.14 -0.04 1.41 0.96 2danA14 TYR 20 H 0.15 -0.28 0.04 -0.55 8.29 7.64 2danA14 TYR 20 HA 0.05 0.37 0.96 -0.75 4.56 5.18 2danA14 TYR 20 HB2 0.23 0.07 0.03 -0.04 3.06 3.34 2danA14 TYR 20 HB3 0.16 -0.22 0.15 -0.04 2.98 3.03 2danA14 TYR 20 HD2 0.11 -0.04 -0.19 -0.04 7.15 7.00 2danA14 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA14 CYS 21 H 0.22 -0.25 0.14 -0.55 8.50 8.07 2danA14 CYS 21 HA -0.01 0.36 0.86 -0.75 4.58 5.04 2danA14 CYS 21 HB2 0.11 0.14 0.08 -0.04 2.97 3.26 2danA14 CYS 21 HB3 0.35 -0.00 -0.01 -0.04 2.97 3.27 2danA14 SER 22 H 0.03 -0.25 -0.19 -0.55 8.46 7.50 2danA14 SER 22 HA -0.03 0.32 0.23 -0.75 4.49 4.26 2danA14 SER 22 HB2 -0.02 0.23 0.01 -0.04 3.95 4.12 2danA14 SER 22 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 2danA14 ALA 23 H 0.03 -0.22 -0.10 -0.55 8.40 7.57 2danA14 ALA 23 HA -0.01 0.34 0.84 -0.75 4.34 4.76 2danA14 ALA 23 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 2danA14 GLU 24 H -0.02 0.17 0.11 -0.55 8.60 8.32 2danA14 GLU 24 HA -0.09 0.26 0.34 -0.75 4.29 4.04 2danA14 GLU 24 HB2 -0.03 -0.08 0.15 -0.04 2.09 2.10 2danA14 GLU 24 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.94 2danA14 GLU 24 HG2 -0.08 0.09 0.00 -0.04 2.34 2.31 2danA14 GLU 24 HG3 -0.06 -0.00 0.07 -0.04 2.34 2.31 2danA14 ALA 25 H -0.14 0.27 -0.25 -0.55 8.40 7.74 2danA14 ALA 25 HA 0.07 0.02 0.41 -0.75 4.34 4.08 2danA14 ALA 25 HB3 0.13 -0.05 -0.37 -0.04 1.41 1.08 2danA14 SER 26 H 0.20 0.08 0.11 -0.55 8.46 8.31 2danA14 SER 26 HA 0.06 0.24 0.87 -0.75 4.49 4.91 2danA14 SER 26 HB2 0.09 0.00 0.09 -0.04 3.95 4.09 2danA14 SER 26 HB3 0.10 0.00 -0.02 -0.04 3.93 3.97 2danA14 LYS 27 H 0.27 0.06 0.23 -0.55 8.42 8.42 2danA14 LYS 27 HA 0.21 0.25 0.96 -0.75 4.32 4.99 2danA14 LYS 27 HB2 0.12 -0.04 0.04 -0.04 1.87 1.95 2danA14 LYS 27 HB3 0.06 0.07 0.07 -0.04 1.79 1.95 2danA14 LYS 27 HG2 0.11 -0.08 -0.16 -0.04 1.46 1.29 2danA14 LYS 27 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.45 2danA14 LYS 27 HD2 0.10 0.09 0.03 -0.04 1.69 1.87 2danA14 LYS 27 HD3 0.08 0.03 -0.09 -0.04 1.68 1.65 2danA14 LYS 27 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2danA14 LYS 27 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00 2danA14 ARG 28 H -0.11 0.19 0.13 -0.55 8.46 8.11 2danA14 ARG 28 HA -0.33 0.19 0.95 -0.75 4.34 4.40 2danA14 ARG 28 HB2 -0.49 0.02 0.04 -0.04 1.90 1.42 2danA14 ARG 28 HB3 -0.50 -0.15 0.04 -0.04 1.80 1.15 2danA14 ARG 28 HG2 -2.64 0.05 -0.11 -0.04 1.67 -1.07 2danA14 ARG 28 HG3 -2.79 -0.03 -0.18 -0.04 1.67 -1.36 2danA14 ARG 28 HD2 -0.96 -0.07 -0.37 -0.04 3.22 1.78 2danA14 ARG 28 HD3 -1.30 -0.03 -0.17 -0.04 3.22 1.68 2danA14 CYS 29 H -0.10 0.32 0.13 -0.55 8.50 8.30 2danA14 CYS 29 HA 0.06 0.09 0.41 -0.75 4.58 4.39 2danA14 CYS 29 HB2 0.21 0.13 0.16 -0.04 2.97 3.43 2danA14 CYS 29 HB3 0.16 -0.32 0.33 -0.04 2.97 3.10 2danA14 SER 30 H -0.01 0.18 0.24 -0.55 8.46 8.33 2danA14 SER 30 HA -0.02 0.16 0.36 -0.75 4.49 4.23 2danA14 SER 30 HB2 -0.02 0.07 0.14 -0.04 3.95 4.09 2danA14 SER 30 HB3 -0.03 0.03 0.14 -0.04 3.93 4.04 2danA14 ARG 31 H 0.06 -0.23 -0.76 -0.55 8.46 6.98 2danA14 ARG 31 HA 0.03 0.25 0.68 -0.75 4.34 4.55 2danA14 ARG 31 HB2 0.20 -0.18 0.08 -0.04 1.90 1.96 2danA14 ARG 31 HB3 0.13 0.11 0.01 -0.04 1.80 2.00 2danA14 ARG 31 HG2 -0.03 0.11 -0.06 -0.04 1.67 1.64 2danA14 ARG 31 HG3 -0.01 -0.15 -0.04 -0.04 1.67 1.43 2danA14 ARG 31 HD2 -0.41 0.00 -0.01 -0.04 3.22 2.76 2danA14 ARG 31 HD3 0.42 -0.05 -0.01 -0.04 3.22 3.54 2danA14 CYS 32 H 0.12 -0.21 0.07 -0.55 8.50 7.94 2danA14 CYS 32 HA 0.03 0.37 0.88 -0.75 4.58 5.11 2danA14 CYS 32 HB2 0.04 0.25 0.07 -0.04 2.97 3.28 2danA14 CYS 32 HB3 0.05 -0.11 0.10 -0.04 2.97 2.96 2danA14 GLN 33 H 0.04 -0.10 0.24 -0.55 8.47 8.10 2danA14 GLN 33 HA -0.13 -0.08 0.29 -0.75 4.36 3.69 2danA14 GLN 33 HB2 -0.06 0.22 0.20 -0.04 2.15 2.47 2danA14 GLN 33 HB3 -0.12 -0.07 0.11 -0.04 2.02 1.90 2danA14 GLN 33 HG2 -0.04 -0.03 -0.16 -0.04 2.40 2.13 2danA14 GLN 33 HG3 -0.04 0.15 -0.20 -0.04 2.39 2.26 2danA14 GLN 33 HE21 -0.00 -0.00 -0.14 -0.04 6.97 6.78 2danA14 GLN 33 HE22 -0.02 -0.06 -0.13 -0.04 7.69 7.45 2danA14 ASN 34 H 0.02 -0.14 -0.08 -0.55 8.53 7.78 2danA14 ASN 34 HA -0.08 0.30 0.85 -0.75 4.76 5.08 2danA14 ASN 34 HB2 0.07 -0.14 -0.04 -0.04 2.88 2.74 2danA14 ASN 34 HB3 0.04 0.03 0.08 -0.04 2.79 2.90 2danA14 ASN 34 HD21 0.01 0.04 -0.09 -0.04 7.03 6.95 2danA14 ASN 34 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.67 2danA14 GLU 35 H -0.11 -0.15 0.10 -0.55 8.60 7.89 2danA14 GLU 35 HA -0.11 0.34 0.91 -0.75 4.29 4.67 2danA14 GLU 35 HB2 0.02 0.06 -0.07 -0.04 2.09 2.06 2danA14 GLU 35 HB3 -0.09 -0.15 0.02 -0.04 1.99 1.74 2danA14 GLU 35 HG2 -0.31 0.00 0.03 -0.04 2.34 2.02 2danA14 GLU 35 HG3 -0.82 0.08 0.10 -0.04 2.34 1.66 2danA14 TRP 36 H -0.23 0.26 0.18 -0.55 7.97 7.63 2danA14 TRP 36 HA -0.06 0.26 0.94 -0.75 4.62 5.01 2danA14 TRP 36 HB2 -0.17 0.23 0.06 -0.04 3.23 3.31 2danA14 TRP 36 HB3 -0.10 -0.12 -0.20 -0.04 3.23 2.77 2danA14 TRP 36 HD1 -0.06 0.05 -0.12 -0.04 7.22 7.04 2danA14 TRP 36 HE1 -0.01 0.07 -0.14 -0.04 10.20 10.07 2danA14 TRP 36 HE3 -0.00 -0.06 -0.45 -0.04 7.59 7.03 2danA14 TRP 36 HZ2 0.00 0.04 -0.11 -0.04 7.44 7.33 2danA14 TRP 36 HZ3 0.01 0.25 -0.63 -0.04 7.13 6.73 2danA14 TRP 36 HH2 0.01 0.05 -0.10 -0.04 7.19 7.10 2danA14 TYR 37 H 0.36 0.59 0.15 -0.55 8.29 8.84 2danA14 TYR 37 HA 0.11 -0.16 0.72 -0.75 4.56 4.48 2danA14 TYR 37 HB2 0.05 0.11 -0.09 -0.04 3.06 3.09 2danA14 TYR 37 HB3 0.05 -0.02 0.03 -0.04 2.98 3.00 2danA14 TYR 37 HD2 0.02 -0.11 -0.24 -0.04 7.15 6.78 2danA14 TYR 37 HE2 -0.09 -0.02 -0.13 -0.04 6.85 6.57 2danA14 CYS 38 H 0.16 0.01 0.15 -0.55 8.50 8.27 2danA14 CYS 38 HA 0.10 0.11 0.52 -0.75 4.58 4.55 2danA14 CYS 38 HB2 0.05 0.20 0.00 -0.04 2.97 3.18 2danA14 CYS 38 HB3 0.07 0.00 -0.11 -0.04 2.97 2.89 2danA14 CYS 39 H 0.13 -0.03 -0.06 -0.55 8.50 7.99 2danA14 CYS 39 HA 0.05 0.32 0.82 -0.75 4.58 5.01 2danA14 CYS 39 HB2 0.02 -0.11 0.02 -0.04 2.97 2.87 2danA14 CYS 39 HB3 0.00 -0.06 0.07 -0.04 2.97 2.94 2danA14 ARG 40 H -0.00 0.27 0.12 -0.55 8.46 8.30 2danA14 ARG 40 HA -0.06 0.10 0.33 -0.75 4.34 3.95 2danA14 ARG 40 HB2 -0.04 0.09 0.10 -0.04 1.90 2.01 2danA14 ARG 40 HB3 -0.04 -0.02 0.13 -0.04 1.80 1.83 2danA14 ARG 40 HG2 -0.07 0.07 -0.06 -0.04 1.67 1.57 2danA14 ARG 40 HG3 -0.10 -0.02 -0.34 -0.04 1.67 1.17 2danA14 ARG 40 HD2 -0.12 -0.06 -0.02 -0.04 3.22 2.98 2danA14 ARG 40 HD3 -0.07 0.03 -0.00 -0.04 3.22 3.14 2danA14 GLU 41 H -0.06 0.12 -0.15 -0.55 8.60 7.96 2danA14 GLU 41 HA -0.10 0.14 0.33 -0.75 4.29 3.90 2danA14 GLU 41 HB2 -0.06 0.02 0.10 -0.04 2.09 2.10 2danA14 GLU 41 HB3 -0.12 -0.03 0.01 -0.04 1.99 1.81 2danA14 GLU 41 HG2 -0.11 0.01 -0.02 -0.04 2.34 2.17 2danA14 GLU 41 HG3 -0.07 0.05 0.03 -0.04 2.34 2.31 2danA14 CYS 42 H -0.09 0.10 -0.24 -0.55 8.50 7.72 2danA14 CYS 42 HA -0.40 0.09 0.42 -0.75 4.58 3.93 2danA14 CYS 42 HB2 0.12 0.10 0.20 -0.04 2.97 3.35 2danA14 CYS 42 HB3 0.30 -0.11 0.09 -0.04 2.97 3.21 2danA14 GLN 43 H -0.17 0.40 -0.15 -0.55 8.47 8.00 2danA14 GLN 43 HA -2.01 -0.03 0.30 -0.75 4.36 1.86 2danA14 GLN 43 HB2 -0.71 -0.06 0.01 -0.04 2.15 1.35 2danA14 GLN 43 HB3 -0.33 0.22 0.08 -0.04 2.02 1.95 2danA14 GLN 43 HG2 -0.34 0.06 -0.07 -0.04 2.40 2.00 2danA14 GLN 43 HG3 -0.66 -0.08 -0.01 -0.04 2.39 1.60 2danA14 GLN 43 HE21 0.00 -0.06 0.04 -0.04 6.97 6.91 2danA14 GLN 43 HE22 -0.05 -0.11 0.08 -0.04 7.69 7.56 2danA14 VAL 44 H -0.18 0.36 -0.78 -0.55 8.24 7.09 2danA14 VAL 44 HA -0.12 0.09 0.75 -0.75 4.13 4.10 2danA14 VAL 44 HB -0.11 0.13 0.16 -0.04 2.12 2.26 2danA14 VAL 44 HG13 -0.12 -0.01 -0.02 -0.04 0.97 0.78 2danA14 VAL 44 HG23 -0.18 -0.03 -0.12 -0.04 0.95 0.59 2danA14 LYS 45 H -0.08 0.44 0.23 -0.55 8.42 8.45 2danA14 LYS 45 HA 0.08 0.09 0.51 -0.75 4.32 4.24 2danA14 LYS 45 HB2 -0.31 -0.07 0.23 -0.04 1.87 1.68 2danA14 LYS 45 HB3 0.13 0.04 0.05 -0.04 1.79 1.97 2danA14 LYS 45 HG2 -0.09 0.03 0.02 -0.04 1.46 1.38 2danA14 LYS 45 HG3 -0.26 0.12 -0.08 -0.04 1.46 1.21 2danA14 LYS 45 HD2 -1.59 -0.04 -0.03 -0.04 1.69 -0.00 2danA14 LYS 45 HD3 -0.15 0.06 -0.02 -0.04 1.68 1.53 2danA14 LYS 45 HE2 -0.18 0.05 -0.05 -0.04 2.99 2.78 2danA14 LYS 45 HE3 -0.18 0.02 -0.08 -0.04 2.99 2.71 2danA14 HIS 46 H 0.30 0.58 0.07 -0.55 8.41 8.81 2danA14 HIS 46 HA 0.25 0.14 0.43 -0.75 4.63 4.69 2danA14 HIS 46 HB2 0.41 -0.02 -0.06 -0.04 3.26 3.56 2danA14 HIS 46 HB3 0.44 -0.01 -0.07 -0.04 3.20 3.51 2danA14 HIS 46 HD2 0.13 0.03 0.10 -0.04 6.97 7.20 2danA14 HIS 46 HE1 0.18 0.03 -0.06 -0.04 7.75 7.86 2danA14 TRP 47 H 0.32 0.17 -1.04 -0.55 7.97 6.87 2danA14 TRP 47 HA 0.07 -0.07 0.38 -0.75 4.62 4.24 2danA14 TRP 47 HB2 -0.02 0.09 0.23 -0.04 3.23 3.49 2danA14 TRP 47 HB3 -0.01 0.09 0.16 -0.04 3.23 3.44 2danA14 TRP 47 HD1 -0.02 0.04 -0.03 -0.04 7.22 7.17 2danA14 TRP 47 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 2danA14 TRP 47 HE3 0.15 0.06 0.10 -0.04 7.59 7.85 2danA14 TRP 47 HZ2 -0.03 0.08 -0.02 -0.04 7.44 7.43 2danA14 TRP 47 HZ3 0.13 -0.11 -0.01 -0.04 7.13 7.10 2danA14 TRP 47 HH2 -0.04 0.02 -0.03 -0.04 7.19 7.10 2danA14 GLU 48 H 0.17 0.31 -0.14 -0.55 8.60 8.39 2danA14 GLU 48 HA -0.17 0.02 0.31 -0.75 4.29 3.70 2danA14 GLU 48 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 2danA14 GLU 48 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2danA14 GLU 48 HG2 -0.05 0.03 -0.12 -0.04 2.34 2.16 2danA14 GLU 48 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.32 2danA14 LYS 49 H -0.23 0.34 -0.63 -0.55 8.42 7.35 2danA14 LYS 49 HA -0.17 0.12 0.78 -0.75 4.32 4.29 2danA14 LYS 49 HB2 -0.88 0.07 0.15 -0.04 1.87 1.17 2danA14 LYS 49 HB3 -0.09 -0.03 0.08 -0.04 1.79 1.71 2danA14 LYS 49 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 2danA14 LYS 49 HG3 -0.05 -0.09 -0.09 -0.04 1.46 1.18 2danA14 LYS 49 HD2 0.20 -0.04 0.06 -0.04 1.69 1.88 2danA14 LYS 49 HD3 0.28 0.02 0.05 -0.04 1.68 1.99 2danA14 LYS 49 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2danA14 LYS 49 HE3 0.11 -0.01 0.01 -0.04 2.99 3.06 2danA14 HIS 50 H -0.41 0.55 0.22 -0.55 8.41 8.23 2danA14 HIS 50 HA -0.08 0.07 0.54 -0.75 4.63 4.40 2danA14 HIS 50 HB2 0.31 -0.01 -0.03 -0.04 3.26 3.49 2danA14 HIS 50 HB3 0.07 -0.06 0.14 -0.04 3.20 3.32 2danA14 HIS 50 HD2 0.62 0.05 -0.01 -0.04 6.97 7.58 2danA14 HIS 50 HE1 0.12 0.04 -0.12 -0.04 7.75 7.74 2danA14 GLY 51 H -1.04 0.44 0.17 -0.55 8.43 7.45 2danA14 GLY 51 HA2 -1.44 -0.08 0.29 -0.51 4.01 2.27 2danA14 GLY 51 HA3 -1.59 0.07 0.20 -0.51 4.01 2.17 2danA14 LYS 52 H -0.43 0.12 -1.12 -0.55 8.42 6.43 2danA14 LYS 52 HA -0.21 -0.00 0.35 -0.75 4.32 3.70 2danA14 LYS 52 HB2 -0.16 0.20 0.14 -0.04 1.87 2.01 2danA14 LYS 52 HB3 -0.12 -0.06 0.03 -0.04 1.79 1.61 2danA14 LYS 52 HG2 -0.17 -0.07 0.04 -0.04 1.46 1.22 2danA14 LYS 52 HG3 -0.21 0.15 0.06 -0.04 1.46 1.42 2danA14 LYS 52 HD2 -0.08 0.00 0.10 -0.04 1.69 1.67 2danA14 LYS 52 HD3 -0.08 -0.06 0.05 -0.04 1.68 1.55 2danA14 LYS 52 HE2 -0.11 0.22 0.17 -0.04 2.99 3.23 2danA14 LYS 52 HE3 -0.06 -0.08 0.06 -0.04 2.99 2.87 2danA14 THR 53 H -0.22 0.44 0.09 -0.55 8.28 8.04 2danA14 THR 53 HA -0.10 0.19 0.82 -0.75 4.39 4.55 2danA14 THR 53 HB -0.03 -0.04 0.11 -0.04 4.32 4.32 2danA14 THR 53 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 2danA14 CYS 54 H -0.44 0.39 -0.29 -0.55 8.50 7.61 2danA14 CYS 54 HA -0.40 -0.16 0.24 -0.75 4.58 3.50 2danA14 CYS 54 HB2 -0.86 -0.09 -0.33 -0.04 2.97 1.64 2danA14 CYS 54 HB3 -0.37 0.22 -0.06 -0.04 2.97 2.72 2danA14 SER 55 H 0.01 -0.11 0.05 -0.55 8.46 7.87 2danA14 SER 55 HA 0.03 0.02 0.17 -0.75 4.49 3.96 2danA14 SER 55 HB2 0.03 -0.12 -0.31 -0.04 3.95 3.51 2danA14 SER 55 HB3 -0.02 0.25 0.15 -0.04 3.93 4.28 2danA14 GLY 56 H -0.00 -0.17 -0.19 -0.55 8.43 7.52 2danA14 GLY 56 HA2 -0.01 0.18 0.36 -0.51 4.01 4.03 2danA14 GLY 56 HA3 0.00 -0.07 0.25 -0.51 4.01 3.68 2danA14 PRO 57 HA 0.00 -0.00 0.44 -0.51 4.44 4.38 2danA14 PRO 57 HB2 0.00 0.06 -0.00 -0.04 2.28 2.30 2danA14 PRO 57 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2danA14 PRO 57 HG2 -0.00 -0.08 0.15 -0.04 2.03 2.05 2danA14 PRO 57 HG3 -0.01 0.03 0.12 -0.04 2.03 2.13 2danA14 PRO 57 HD2 -0.01 0.02 0.23 -0.04 3.68 3.87 2danA14 PRO 57 HD3 -0.01 0.43 0.34 -0.04 3.65 4.37 2danA14 SER 58 H 0.00 0.12 0.18 -0.55 8.46 8.21 2danA14 SER 58 HA 0.01 0.01 0.33 -0.75 4.49 4.08 2danA14 SER 58 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 2danA14 SER 58 HB3 0.00 0.05 0.14 -0.04 3.93 4.09 2danA14 SER 59 H 0.01 0.09 0.15 -0.55 8.46 8.16 2danA14 SER 59 HA 0.01 0.01 0.33 -0.75 4.49 4.09 2danA14 SER 59 HB2 0.00 0.00 -0.30 -0.04 3.95 3.61 2danA14 SER 59 HB3 0.00 0.01 0.22 -0.04 3.93 4.12 2danA14 GLY 60 H 0.00 0.10 -0.36 -0.55 8.43 7.63 2danA14 GLY 60 HA2 0.00 0.15 0.40 -0.51 4.01 4.04 2danA14 GLY 60 HA3 0.00 0.11 0.13 -0.51 4.01 3.74