============================================================================= 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 13.172 8.932 0.573 -99.200 -91.000 TRP 36 1.040 4.312 -3.270 -0.968 -99.200 -91.000 TRP6 36 1.020 2.043 -2.840 -1.453 -99.200 -91.000 TYR 37 0.840 8.954 2.715 -3.800 -99.200 -91.000 HIS 46 0.900 14.777 2.130 -2.843 -99.200 -91.000 TRP 47 1.040 14.474 5.115 -10.983 -99.200 -91.000 TRP6 47 1.020 12.928 3.382 -11.396 -99.200 -91.000 HIS 50 0.900 11.887 -0.465 -7.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA18 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.60 2danA18 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2danA18 SER 2 H -0.00 -0.06 0.12 -0.55 8.46 7.97 2danA18 SER 2 HA -0.00 0.30 0.94 -0.75 4.49 4.97 2danA18 SER 2 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.92 2danA18 SER 2 HB3 -0.00 0.02 0.01 -0.04 3.93 3.91 2danA18 SER 3 H -0.00 -0.02 0.15 -0.55 8.46 8.04 2danA18 SER 3 HA -0.00 0.01 0.30 -0.75 4.49 4.05 2danA18 SER 3 HB2 -0.00 -0.03 -0.19 -0.04 3.95 3.68 2danA18 SER 3 HB3 -0.00 0.20 0.14 -0.04 3.93 4.22 2danA18 GLY 4 H -0.00 -0.01 -0.23 -0.55 8.43 7.64 2danA18 GLY 4 HA2 -0.00 0.21 0.57 -0.51 4.01 4.27 2danA18 GLY 4 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.78 2danA18 SER 5 H -0.00 0.42 0.05 -0.55 8.46 8.39 2danA18 SER 5 HA -0.00 0.06 0.58 -0.75 4.49 4.37 2danA18 SER 5 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 2danA18 SER 5 HB3 -0.00 0.08 0.05 -0.04 3.93 4.02 2danA18 SER 6 H -0.00 0.08 0.16 -0.55 8.46 8.15 2danA18 SER 6 HA -0.00 0.21 0.81 -0.75 4.49 4.75 2danA18 SER 6 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2danA18 SER 6 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 2danA18 GLY 7 H -0.00 0.19 0.15 -0.55 8.43 8.22 2danA18 GLY 7 HA2 -0.00 0.18 0.95 -0.51 4.01 4.63 2danA18 GLY 7 HA3 -0.00 0.04 0.26 -0.51 4.01 3.80 2danA18 LEU 8 H -0.00 0.22 0.07 -0.55 8.37 8.10 2danA18 LEU 8 HA -0.01 0.18 0.90 -0.75 4.35 4.67 2danA18 LEU 8 HB2 -0.01 0.01 0.19 -0.04 1.64 1.80 2danA18 LEU 8 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 2danA18 LEU 8 HG -0.01 -0.04 -0.22 -0.04 1.64 1.33 2danA18 LEU 8 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2danA18 LEU 8 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 2danA18 GLU 9 H -0.00 0.26 -0.02 -0.55 8.60 8.29 2danA18 GLU 9 HA -0.01 0.16 0.79 -0.75 4.29 4.48 2danA18 GLU 9 HB2 -0.00 -0.00 -0.02 -0.04 2.09 2.02 2danA18 GLU 9 HB3 -0.00 0.02 0.19 -0.04 1.99 2.15 2danA18 GLU 9 HG2 -0.00 -0.01 -0.15 -0.04 2.34 2.14 2danA18 GLU 9 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 2danA18 ALA 10 H -0.01 0.34 -0.06 -0.55 8.40 8.12 2danA18 ALA 10 HA -0.01 0.14 0.78 -0.75 4.34 4.49 2danA18 ALA 10 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.28 2danA18 VAL 11 H -0.01 0.17 0.03 -0.55 8.24 7.89 2danA18 VAL 11 HA -0.01 0.14 0.79 -0.75 4.13 4.30 2danA18 VAL 11 HB -0.01 -0.02 0.04 -0.04 2.12 2.08 2danA18 VAL 11 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.03 2danA18 VAL 11 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2danA18 ALA 12 H -0.02 0.24 0.20 -0.55 8.40 8.28 2danA18 ALA 12 HA -0.02 0.18 0.94 -0.75 4.34 4.68 2danA18 ALA 12 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 2danA18 PRO 13 HA -0.02 0.06 0.39 -0.51 4.44 4.36 2danA18 PRO 13 HB2 -0.03 0.04 0.20 -0.04 2.28 2.45 2danA18 PRO 13 HB3 -0.02 0.00 0.14 -0.04 2.02 2.10 2danA18 PRO 13 HG2 -0.03 0.08 -0.03 -0.04 2.03 2.01 2danA18 PRO 13 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2danA18 PRO 13 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 2danA18 PRO 13 HD3 -0.02 0.15 0.18 -0.04 3.65 3.93 2danA18 GLU 14 H -0.04 0.07 0.16 -0.55 8.60 8.25 2danA18 GLU 14 HA -0.07 0.22 0.84 -0.75 4.29 4.52 2danA18 GLU 14 HB2 -0.09 0.02 0.03 -0.04 2.09 2.01 2danA18 GLU 14 HB3 -0.05 0.03 0.04 -0.04 1.99 1.97 2danA18 GLU 14 HG2 -0.05 -0.02 0.06 -0.04 2.34 2.29 2danA18 GLU 14 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.24 2danA18 ARG 15 H -0.13 0.24 0.18 -0.55 8.46 8.20 2danA18 ARG 15 HA -0.27 0.13 0.65 -0.75 4.34 4.10 2danA18 ARG 15 HB2 -0.20 0.04 -0.01 -0.04 1.90 1.69 2danA18 ARG 15 HB3 -0.15 0.06 -0.01 -0.04 1.80 1.66 2danA18 ARG 15 HG2 -0.10 -0.10 -0.26 -0.04 1.67 1.17 2danA18 ARG 15 HG3 -0.11 0.01 -0.01 -0.04 1.67 1.51 2danA18 ARG 15 HD2 -0.06 -0.00 -0.09 -0.04 3.22 3.03 2danA18 ARG 15 HD3 -0.08 -0.05 -0.07 -0.04 3.22 2.99 2danA18 PRO 16 HA -0.56 0.12 0.35 -0.51 4.44 3.84 2danA18 PRO 16 HB2 -1.45 -0.14 0.01 -0.04 2.28 0.66 2danA18 PRO 16 HB3 -2.73 0.08 0.00 -0.04 2.02 -0.68 2danA18 PRO 16 HG2 -0.85 -0.01 -0.21 -0.04 2.03 0.93 2danA18 PRO 16 HG3 -3.38 0.04 -0.18 -0.04 2.03 -1.52 2danA18 PRO 16 HD2 -0.51 0.25 0.19 -0.04 3.68 3.57 2danA18 PRO 16 HD3 -0.81 0.13 0.09 -0.04 3.65 3.02 2danA18 ARG 17 H -0.31 0.21 0.07 -0.55 8.46 7.88 2danA18 ARG 17 HA -0.11 0.11 0.45 -0.75 4.34 4.04 2danA18 ARG 17 HB2 -0.12 0.07 -0.32 -0.04 1.90 1.49 2danA18 ARG 17 HB3 -0.08 0.04 -0.05 -0.04 1.80 1.68 2danA18 ARG 17 HG2 -0.06 0.04 -0.08 -0.04 1.67 1.53 2danA18 ARG 17 HG3 -0.05 -0.30 -0.31 -0.04 1.67 0.96 2danA18 ARG 17 HD2 -0.06 -0.33 -0.75 -0.04 3.22 2.04 2danA18 ARG 17 HD3 -0.09 0.16 -0.11 -0.04 3.22 3.13 2danA18 CYS 18 H -0.02 0.64 0.06 -0.55 8.50 8.63 2danA18 CYS 18 HA -0.05 0.11 0.14 -0.75 4.58 4.02 2danA18 CYS 18 HB2 0.06 0.29 0.23 -0.04 2.97 3.51 2danA18 CYS 18 HB3 0.05 -0.32 0.21 -0.04 2.97 2.87 2danA18 ALA 19 H -0.27 0.09 0.33 -0.55 8.40 8.01 2danA18 ALA 19 HA -0.24 0.32 0.89 -0.75 4.34 4.56 2danA18 ALA 19 HB3 -0.51 0.04 0.14 -0.04 1.41 1.04 2danA18 TYR 20 H 0.14 -0.30 0.05 -0.55 8.29 7.63 2danA18 TYR 20 HA 0.04 0.36 0.95 -0.75 4.56 5.16 2danA18 TYR 20 HB2 0.24 0.09 0.03 -0.04 3.06 3.37 2danA18 TYR 20 HB3 0.17 -0.22 0.13 -0.04 2.98 3.02 2danA18 TYR 20 HD2 0.12 -0.04 -0.17 -0.04 7.15 7.02 2danA18 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA18 CYS 21 H 0.19 -0.28 0.15 -0.55 8.50 8.01 2danA18 CYS 21 HA -0.05 0.37 0.87 -0.75 4.58 5.02 2danA18 CYS 21 HB2 0.10 0.14 0.08 -0.04 2.97 3.25 2danA18 CYS 21 HB3 0.33 -0.01 -0.03 -0.04 2.97 3.22 2danA18 SER 22 H 0.02 -0.27 -0.16 -0.55 8.46 7.50 2danA18 SER 22 HA -0.04 0.29 0.20 -0.75 4.49 4.19 2danA18 SER 22 HB2 -0.03 0.23 0.02 -0.04 3.95 4.13 2danA18 SER 22 HB3 -0.04 0.03 0.13 -0.04 3.93 4.00 2danA18 ALA 23 H 0.03 -0.22 -0.11 -0.55 8.40 7.55 2danA18 ALA 23 HA -0.01 0.33 0.84 -0.75 4.34 4.75 2danA18 ALA 23 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 2danA18 GLU 24 H -0.02 0.18 0.11 -0.55 8.60 8.32 2danA18 GLU 24 HA -0.09 0.25 0.32 -0.75 4.29 4.02 2danA18 GLU 24 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.10 2danA18 GLU 24 HB3 -0.05 0.07 -0.05 -0.04 1.99 1.93 2danA18 GLU 24 HG2 -0.08 0.09 0.01 -0.04 2.34 2.32 2danA18 GLU 24 HG3 -0.06 -0.01 0.08 -0.04 2.34 2.31 2danA18 ALA 25 H -0.14 0.24 -0.20 -0.55 8.40 7.76 2danA18 ALA 25 HA 0.08 0.04 0.51 -0.75 4.34 4.22 2danA18 ALA 25 HB3 0.17 -0.05 -0.34 -0.04 1.41 1.15 2danA18 SER 26 H 0.20 0.06 0.11 -0.55 8.46 8.29 2danA18 SER 26 HA 0.10 0.25 0.88 -0.75 4.49 4.96 2danA18 SER 26 HB2 0.10 -0.00 0.09 -0.04 3.95 4.09 2danA18 SER 26 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 2danA18 LYS 27 H 0.26 0.04 0.20 -0.55 8.42 8.37 2danA18 LYS 27 HA 0.18 0.24 0.96 -0.75 4.32 4.95 2danA18 LYS 27 HB2 0.11 -0.03 0.04 -0.04 1.87 1.94 2danA18 LYS 27 HB3 0.06 0.07 0.06 -0.04 1.79 1.93 2danA18 LYS 27 HG2 0.11 -0.07 -0.10 -0.04 1.46 1.35 2danA18 LYS 27 HG3 0.06 0.00 -0.02 -0.04 1.46 1.45 2danA18 LYS 27 HD2 0.07 0.02 0.01 -0.04 1.69 1.75 2danA18 LYS 27 HD3 0.12 0.12 -0.38 -0.04 1.68 1.50 2danA18 LYS 27 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 2danA18 LYS 27 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2danA18 ARG 28 H -0.17 0.19 0.12 -0.55 8.46 8.06 2danA18 ARG 28 HA -0.33 0.13 0.90 -0.75 4.34 4.28 2danA18 ARG 28 HB2 -0.55 0.02 0.04 -0.04 1.90 1.36 2danA18 ARG 28 HB3 -0.55 -0.12 0.05 -0.04 1.80 1.14 2danA18 ARG 28 HG2 -2.76 0.04 -0.11 -0.04 1.67 -1.19 2danA18 ARG 28 HG3 -3.27 -0.04 -0.17 -0.04 1.67 -1.85 2danA18 ARG 28 HD2 -0.75 0.08 -0.21 -0.04 3.22 2.30 2danA18 ARG 28 HD3 -1.63 -0.05 -0.23 -0.04 3.22 1.28 2danA18 CYS 29 H -0.08 0.34 0.11 -0.55 8.50 8.32 2danA18 CYS 29 HA 0.07 0.09 0.40 -0.75 4.58 4.40 2danA18 CYS 29 HB2 0.27 0.13 0.13 -0.04 2.97 3.45 2danA18 CYS 29 HB3 0.18 -0.30 0.30 -0.04 2.97 3.12 2danA18 SER 30 H 0.00 0.20 0.25 -0.55 8.46 8.36 2danA18 SER 30 HA -0.02 0.15 0.34 -0.75 4.49 4.20 2danA18 SER 30 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 2danA18 SER 30 HB3 -0.02 0.06 0.10 -0.04 3.93 4.03 2danA18 ARG 31 H 0.07 -0.20 -0.75 -0.55 8.46 7.03 2danA18 ARG 31 HA 0.04 0.23 0.60 -0.75 4.34 4.46 2danA18 ARG 31 HB2 0.21 -0.18 0.08 -0.04 1.90 1.97 2danA18 ARG 31 HB3 0.13 0.12 0.01 -0.04 1.80 2.03 2danA18 ARG 31 HG2 -0.00 0.11 -0.05 -0.04 1.67 1.68 2danA18 ARG 31 HG3 0.04 -0.15 -0.02 -0.04 1.67 1.49 2danA18 ARG 31 HD2 -0.24 0.00 -0.01 -0.04 3.22 2.94 2danA18 ARG 31 HD3 0.48 -0.05 0.00 -0.04 3.22 3.61 2danA18 CYS 32 H 0.12 -0.16 0.06 -0.55 8.50 7.97 2danA18 CYS 32 HA 0.03 0.31 0.89 -0.75 4.58 5.06 2danA18 CYS 32 HB2 0.03 0.10 0.07 -0.04 2.97 3.14 2danA18 CYS 32 HB3 0.04 -0.12 0.08 -0.04 2.97 2.93 2danA18 GLN 33 H 0.04 -0.00 0.23 -0.55 8.47 8.20 2danA18 GLN 33 HA -0.13 -0.05 0.27 -0.75 4.36 3.70 2danA18 GLN 33 HB2 -0.05 0.20 0.17 -0.04 2.15 2.43 2danA18 GLN 33 HB3 -0.12 -0.05 0.10 -0.04 2.02 1.90 2danA18 GLN 33 HG2 -0.04 -0.01 -0.17 -0.04 2.40 2.13 2danA18 GLN 33 HG3 -0.04 0.12 -0.22 -0.04 2.39 2.20 2danA18 GLN 33 HE21 -0.00 -0.03 -0.17 -0.04 6.97 6.72 2danA18 GLN 33 HE22 -0.02 -0.04 -0.15 -0.04 7.69 7.44 2danA18 ASN 34 H 0.03 -0.10 -0.14 -0.55 8.53 7.78 2danA18 ASN 34 HA -0.06 0.30 0.84 -0.75 4.76 5.09 2danA18 ASN 34 HB2 0.07 -0.13 -0.04 -0.04 2.88 2.74 2danA18 ASN 34 HB3 0.05 0.04 0.10 -0.04 2.79 2.94 2danA18 ASN 34 HD21 0.01 -0.00 -0.51 -0.04 7.03 6.48 2danA18 ASN 34 HD22 0.00 0.02 -0.08 -0.04 7.74 7.64 2danA18 GLU 35 H -0.12 -0.08 0.03 -0.55 8.60 7.89 2danA18 GLU 35 HA -0.09 0.32 0.83 -0.75 4.29 4.60 2danA18 GLU 35 HB2 0.05 0.05 -0.13 -0.04 2.09 2.02 2danA18 GLU 35 HB3 -0.07 -0.14 -0.00 -0.04 1.99 1.74 2danA18 GLU 35 HG2 -0.30 0.03 0.03 -0.04 2.34 2.06 2danA18 GLU 35 HG3 -0.85 0.06 0.09 -0.04 2.34 1.60 2danA18 TRP 36 H -0.22 0.28 0.16 -0.55 7.97 7.64 2danA18 TRP 36 HA -0.06 0.22 0.91 -0.75 4.62 4.94 2danA18 TRP 36 HB2 -0.18 0.26 0.00 -0.04 3.23 3.28 2danA18 TRP 36 HB3 -0.10 -0.11 -0.24 -0.04 3.23 2.74 2danA18 TRP 36 HD1 -0.07 0.05 -0.15 -0.04 7.22 7.01 2danA18 TRP 36 HE1 -0.01 0.07 -0.15 -0.04 10.20 10.07 2danA18 TRP 36 HE3 -0.00 -0.10 -0.52 -0.04 7.59 6.93 2danA18 TRP 36 HZ2 0.00 0.04 -0.10 -0.04 7.44 7.34 2danA18 TRP 36 HZ3 0.01 0.26 -0.61 -0.04 7.13 6.75 2danA18 TRP 36 HH2 0.01 0.05 -0.10 -0.04 7.19 7.12 2danA18 TYR 37 H 0.34 0.54 0.12 -0.55 8.29 8.74 2danA18 TYR 37 HA 0.11 -0.18 0.74 -0.75 4.56 4.47 2danA18 TYR 37 HB2 0.05 0.11 -0.04 -0.04 3.06 3.15 2danA18 TYR 37 HB3 0.05 0.02 0.08 -0.04 2.98 3.09 2danA18 TYR 37 HD2 0.03 -0.12 -0.23 -0.04 7.15 6.78 2danA18 TYR 37 HE2 -0.10 -0.01 -0.14 -0.04 6.85 6.56 2danA18 CYS 38 H 0.16 0.01 0.15 -0.55 8.50 8.27 2danA18 CYS 38 HA 0.11 0.08 0.50 -0.75 4.58 4.51 2danA18 CYS 38 HB2 0.06 0.19 0.01 -0.04 2.97 3.19 2danA18 CYS 38 HB3 0.07 0.01 -0.10 -0.04 2.97 2.91 2danA18 CYS 39 H 0.13 -0.05 -0.11 -0.55 8.50 7.93 2danA18 CYS 39 HA 0.05 0.32 0.80 -0.75 4.58 5.00 2danA18 CYS 39 HB2 0.03 -0.10 0.00 -0.04 2.97 2.86 2danA18 CYS 39 HB3 0.00 -0.09 0.10 -0.04 2.97 2.94 2danA18 ARG 40 H -0.01 0.26 0.13 -0.55 8.46 8.29 2danA18 ARG 40 HA -0.06 0.12 0.39 -0.75 4.34 4.03 2danA18 ARG 40 HB2 -0.04 0.09 0.10 -0.04 1.90 2.00 2danA18 ARG 40 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.82 2danA18 ARG 40 HG2 -0.08 0.07 -0.05 -0.04 1.67 1.57 2danA18 ARG 40 HG3 -0.11 -0.02 -0.29 -0.04 1.67 1.21 2danA18 ARG 40 HD2 -0.12 -0.06 -0.01 -0.04 3.22 2.99 2danA18 ARG 40 HD3 -0.07 0.03 -0.01 -0.04 3.22 3.14 2danA18 GLU 41 H -0.06 0.12 -0.06 -0.55 8.60 8.06 2danA18 GLU 41 HA -0.11 0.15 0.33 -0.75 4.29 3.90 2danA18 GLU 41 HB2 -0.07 0.03 0.11 -0.04 2.09 2.12 2danA18 GLU 41 HB3 -0.12 -0.03 0.01 -0.04 1.99 1.81 2danA18 GLU 41 HG2 -0.13 -0.00 -0.03 -0.04 2.34 2.15 2danA18 GLU 41 HG3 -0.07 0.05 0.03 -0.04 2.34 2.31 2danA18 CYS 42 H -0.09 0.08 -0.32 -0.55 8.50 7.62 2danA18 CYS 42 HA -0.47 0.10 0.41 -0.75 4.58 3.86 2danA18 CYS 42 HB2 0.12 0.09 0.14 -0.04 2.97 3.28 2danA18 CYS 42 HB3 0.32 -0.09 0.06 -0.04 2.97 3.22 2danA18 GLN 43 H -0.17 0.37 -0.18 -0.55 8.47 7.95 2danA18 GLN 43 HA -1.69 -0.02 0.32 -0.75 4.36 2.21 2danA18 GLN 43 HB2 -0.72 -0.04 0.06 -0.04 2.15 1.41 2danA18 GLN 43 HB3 -0.34 0.20 0.08 -0.04 2.02 1.92 2danA18 GLN 43 HG2 -0.30 0.06 0.02 -0.04 2.40 2.13 2danA18 GLN 43 HG3 -0.95 -0.06 0.03 -0.04 2.39 1.37 2danA18 GLN 43 HE21 -0.03 0.01 -0.10 -0.04 6.97 6.80 2danA18 GLN 43 HE22 -0.10 0.05 -0.10 -0.04 7.69 7.50 2danA18 VAL 44 H -0.16 0.30 -0.93 -0.55 8.24 6.89 2danA18 VAL 44 HA -0.11 0.12 0.84 -0.75 4.13 4.22 2danA18 VAL 44 HB -0.11 0.12 0.15 -0.04 2.12 2.24 2danA18 VAL 44 HG13 -0.13 -0.01 0.01 -0.04 0.97 0.80 2danA18 VAL 44 HG23 -0.19 -0.00 -0.12 -0.04 0.95 0.60 2danA18 LYS 45 H -0.10 0.42 0.25 -0.55 8.42 8.44 2danA18 LYS 45 HA 0.07 0.11 0.53 -0.75 4.32 4.27 2danA18 LYS 45 HB2 -0.46 -0.07 0.21 -0.04 1.87 1.52 2danA18 LYS 45 HB3 0.14 0.04 0.06 -0.04 1.79 1.99 2danA18 LYS 45 HG2 -0.10 0.04 0.02 -0.04 1.46 1.37 2danA18 LYS 45 HG3 -0.28 0.14 -0.04 -0.04 1.46 1.24 2danA18 LYS 45 HD2 -1.49 -0.10 -0.06 -0.04 1.69 -0.00 2danA18 LYS 45 HD3 -0.21 0.06 -0.02 -0.04 1.68 1.47 2danA18 LYS 45 HE2 -0.11 0.05 -0.04 -0.04 2.99 2.85 2danA18 LYS 45 HE3 -0.24 -0.14 -0.13 -0.04 2.99 2.43 2danA18 HIS 46 H 0.30 0.55 0.07 -0.55 8.41 8.78 2danA18 HIS 46 HA 0.25 0.15 0.50 -0.75 4.63 4.78 2danA18 HIS 46 HB2 0.40 0.00 0.01 -0.04 3.26 3.64 2danA18 HIS 46 HB3 0.42 -0.03 -0.07 -0.04 3.20 3.48 2danA18 HIS 46 HD2 0.13 0.02 0.12 -0.04 6.97 7.18 2danA18 HIS 46 HE1 0.16 0.03 -0.08 -0.04 7.75 7.82 2danA18 TRP 47 H 0.32 0.16 -0.99 -0.55 7.97 6.91 2danA18 TRP 47 HA 0.08 -0.06 0.37 -0.75 4.62 4.25 2danA18 TRP 47 HB2 -0.02 0.10 0.21 -0.04 3.23 3.47 2danA18 TRP 47 HB3 -0.01 0.08 0.14 -0.04 3.23 3.40 2danA18 TRP 47 HD1 -0.02 0.04 -0.04 -0.04 7.22 7.15 2danA18 TRP 47 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.15 2danA18 TRP 47 HE3 0.13 0.08 0.11 -0.04 7.59 7.87 2danA18 TRP 47 HZ2 -0.03 0.09 -0.02 -0.04 7.44 7.43 2danA18 TRP 47 HZ3 0.14 -0.11 0.00 -0.04 7.13 7.11 2danA18 TRP 47 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2danA18 GLU 48 H 0.17 0.29 -0.18 -0.55 8.60 8.34 2danA18 GLU 48 HA -0.15 0.03 0.30 -0.75 4.29 3.73 2danA18 GLU 48 HB2 0.05 0.02 0.12 -0.04 2.09 2.24 2danA18 GLU 48 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 2danA18 GLU 48 HG2 -0.05 0.03 -0.15 -0.04 2.34 2.13 2danA18 GLU 48 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 2danA18 LYS 49 H -0.25 0.30 -0.56 -0.55 8.42 7.35 2danA18 LYS 49 HA -0.17 0.11 0.71 -0.75 4.32 4.22 2danA18 LYS 49 HB2 -1.05 0.09 0.15 -0.04 1.87 1.01 2danA18 LYS 49 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.70 2danA18 LYS 49 HG2 0.05 -0.00 0.03 -0.04 1.46 1.50 2danA18 LYS 49 HG3 -0.06 0.00 -0.07 -0.04 1.46 1.30 2danA18 LYS 49 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 2danA18 LYS 49 HD3 0.18 -0.01 0.07 -0.04 1.68 1.88 2danA18 LYS 49 HE2 0.10 -0.00 0.01 -0.04 2.99 3.06 2danA18 LYS 49 HE3 0.06 0.01 -0.00 -0.04 2.99 3.01 2danA18 HIS 50 H -0.39 0.49 0.17 -0.55 8.41 8.14 2danA18 HIS 50 HA -0.07 0.08 0.58 -0.75 4.63 4.47 2danA18 HIS 50 HB2 0.35 -0.01 -0.03 -0.04 3.26 3.54 2danA18 HIS 50 HB3 0.01 -0.07 0.16 -0.04 3.20 3.26 2danA18 HIS 50 HD2 0.58 0.05 -0.01 -0.04 6.97 7.55 2danA18 HIS 50 HE1 0.12 0.02 -0.14 -0.04 7.75 7.70 2danA18 GLY 51 H -1.10 0.39 0.19 -0.55 8.43 7.36 2danA18 GLY 51 HA2 -1.53 -0.08 0.29 -0.51 4.01 2.17 2danA18 GLY 51 HA3 -1.68 0.06 0.20 -0.51 4.01 2.08 2danA18 LYS 52 H -0.44 0.11 -1.11 -0.55 8.42 6.42 2danA18 LYS 52 HA -0.21 -0.00 0.33 -0.75 4.32 3.68 2danA18 LYS 52 HB2 -0.16 0.17 0.10 -0.04 1.87 1.95 2danA18 LYS 52 HB3 -0.12 -0.06 0.03 -0.04 1.79 1.60 2danA18 LYS 52 HG2 -0.17 -0.08 0.04 -0.04 1.46 1.22 2danA18 LYS 52 HG3 -0.21 0.19 0.09 -0.04 1.46 1.49 2danA18 LYS 52 HD2 -0.08 -0.01 0.09 -0.04 1.69 1.65 2danA18 LYS 52 HD3 -0.08 -0.07 0.05 -0.04 1.68 1.54 2danA18 LYS 52 HE2 -0.11 0.22 0.13 -0.04 2.99 3.20 2danA18 LYS 52 HE3 -0.06 -0.09 0.04 -0.04 2.99 2.85 2danA18 THR 53 H -0.24 0.49 0.06 -0.55 8.28 8.05 2danA18 THR 53 HA -0.11 0.19 0.82 -0.75 4.39 4.54 2danA18 THR 53 HB -0.04 -0.05 0.10 -0.04 4.32 4.29 2danA18 THR 53 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.10 2danA18 CYS 54 H -0.47 0.40 -0.24 -0.55 8.50 7.64 2danA18 CYS 54 HA -0.35 -0.17 0.23 -0.75 4.58 3.54 2danA18 CYS 54 HB2 -0.96 -0.08 -0.30 -0.04 2.97 1.58 2danA18 CYS 54 HB3 -0.41 0.21 -0.07 -0.04 2.97 2.66 2danA18 SER 55 H -0.01 -0.12 0.03 -0.55 8.46 7.82 2danA18 SER 55 HA 0.02 -0.03 0.22 -0.75 4.49 3.95 2danA18 SER 55 HB2 -0.02 0.24 -0.19 -0.04 3.95 3.94 2danA18 SER 55 HB3 0.01 0.12 0.17 -0.04 3.93 4.18 2danA18 GLY 56 H -0.01 -0.17 -0.17 -0.55 8.43 7.53 2danA18 GLY 56 HA2 -0.02 0.21 0.37 -0.51 4.01 4.05 2danA18 GLY 56 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.82 2danA18 PRO 57 HA -0.00 0.07 0.36 -0.51 4.44 4.36 2danA18 PRO 57 HB2 0.00 0.01 0.01 -0.04 2.28 2.27 2danA18 PRO 57 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 2danA18 PRO 57 HG2 0.00 0.08 -0.01 -0.04 2.03 2.07 2danA18 PRO 57 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 2danA18 PRO 57 HD2 0.01 -0.01 0.17 -0.04 3.68 3.80 2danA18 PRO 57 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 2danA18 SER 58 H 0.00 -0.02 -0.70 -0.55 8.46 7.19 2danA18 SER 58 HA 0.00 -0.01 0.43 -0.75 4.49 4.17 2danA18 SER 58 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 2danA18 SER 58 HB3 0.01 -0.08 0.00 -0.04 3.93 3.83 2danA18 SER 59 H 0.00 0.10 0.19 -0.55 8.46 8.21 2danA18 SER 59 HA 0.00 -0.03 0.34 -0.75 4.49 4.04 2danA18 SER 59 HB2 0.01 0.20 0.02 -0.04 3.95 4.14 2danA18 SER 59 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 2danA18 GLY 60 H 0.00 0.15 -0.22 -0.55 8.43 7.81 2danA18 GLY 60 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.60 2danA18 GLY 60 HA3 -0.00 0.27 0.25 -0.51 4.01 4.01