============================================================================= 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 13.174 8.924 0.675 -99.200 -91.000 TRP 36 1.040 4.222 -3.270 -1.096 -99.200 -91.000 TRP6 36 1.020 1.969 -2.787 -1.600 -99.200 -91.000 TYR 37 0.840 8.809 2.627 -3.899 -99.200 -91.000 HIS 46 0.900 14.836 2.058 -2.837 -99.200 -91.000 TRP 47 1.040 14.350 5.107 -10.961 -99.200 -91.000 TRP6 47 1.020 12.891 3.303 -11.389 -99.200 -91.000 HIS 50 0.900 12.001 -0.618 -7.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA12 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.61 2danA12 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.66 2danA12 SER 2 H -0.00 0.18 0.06 -0.55 8.46 8.16 2danA12 SER 2 HA -0.00 0.09 0.76 -0.75 4.49 4.59 2danA12 SER 2 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2danA12 SER 2 HB3 -0.00 0.09 -0.17 -0.04 3.93 3.80 2danA12 SER 3 H -0.00 0.20 0.15 -0.55 8.46 8.27 2danA12 SER 3 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2danA12 SER 3 HB2 -0.00 -0.10 0.11 -0.04 3.95 3.92 2danA12 SER 3 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.88 2danA12 GLY 4 H -0.00 0.13 0.06 -0.55 8.43 8.07 2danA12 GLY 4 HA2 -0.00 0.13 0.50 -0.51 4.01 4.13 2danA12 GLY 4 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2danA12 SER 5 H -0.00 0.17 0.06 -0.55 8.46 8.14 2danA12 SER 5 HA -0.00 0.21 0.98 -0.75 4.49 4.92 2danA12 SER 5 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.85 2danA12 SER 5 HB3 -0.00 0.01 0.13 -0.04 3.93 4.02 2danA12 SER 6 H -0.00 0.28 0.02 -0.55 8.46 8.22 2danA12 SER 6 HA -0.00 0.03 0.60 -0.75 4.49 4.36 2danA12 SER 6 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 2danA12 SER 6 HB3 -0.00 0.12 -0.13 -0.04 3.93 3.88 2danA12 GLY 7 H -0.00 0.13 0.07 -0.55 8.43 8.08 2danA12 GLY 7 HA2 -0.00 0.15 0.47 -0.51 4.01 4.12 2danA12 GLY 7 HA3 -0.00 0.10 0.40 -0.51 4.01 3.99 2danA12 LEU 8 H -0.00 0.12 0.07 -0.55 8.37 8.00 2danA12 LEU 8 HA -0.00 0.18 0.52 -0.75 4.35 4.29 2danA12 LEU 8 HB2 -0.00 0.02 0.16 -0.04 1.64 1.78 2danA12 LEU 8 HB3 -0.00 0.05 0.19 -0.04 1.64 1.83 2danA12 LEU 8 HG -0.00 -0.22 0.06 -0.04 1.64 1.44 2danA12 LEU 8 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2danA12 LEU 8 HD23 -0.00 0.03 -0.01 -0.04 0.89 0.87 2danA12 GLU 9 H -0.00 0.39 -0.89 -0.55 8.60 7.55 2danA12 GLU 9 HA -0.00 0.11 0.63 -0.75 4.29 4.28 2danA12 GLU 9 HB2 -0.00 -0.04 -0.04 -0.04 2.09 1.96 2danA12 GLU 9 HB3 -0.00 0.04 0.13 -0.04 1.99 2.11 2danA12 GLU 9 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 2danA12 GLU 9 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.25 2danA12 ALA 10 H -0.01 0.27 0.11 -0.55 8.40 8.23 2danA12 ALA 10 HA -0.01 0.12 0.70 -0.75 4.34 4.39 2danA12 ALA 10 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2danA12 VAL 11 H -0.01 0.26 0.12 -0.55 8.24 8.06 2danA12 VAL 11 HA -0.01 0.16 0.92 -0.75 4.13 4.45 2danA12 VAL 11 HB -0.01 -0.01 -0.08 -0.04 2.12 1.98 2danA12 VAL 11 HG13 -0.01 0.00 0.11 -0.04 0.97 1.04 2danA12 VAL 11 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 2danA12 ALA 12 H -0.01 0.23 0.13 -0.55 8.40 8.20 2danA12 ALA 12 HA -0.02 0.19 0.95 -0.75 4.34 4.71 2danA12 ALA 12 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.37 2danA12 PRO 13 HA -0.03 0.06 0.43 -0.51 4.44 4.39 2danA12 PRO 13 HB2 -0.04 0.08 0.02 -0.04 2.28 2.30 2danA12 PRO 13 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2danA12 PRO 13 HG2 -0.03 0.03 -0.00 -0.04 2.03 1.98 2danA12 PRO 13 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2danA12 PRO 13 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2danA12 PRO 13 HD3 -0.02 0.16 0.18 -0.04 3.65 3.94 2danA12 GLU 14 H -0.05 0.15 0.20 -0.55 8.60 8.36 2danA12 GLU 14 HA -0.07 0.21 0.92 -0.75 4.29 4.60 2danA12 GLU 14 HB2 -0.04 0.01 -0.05 -0.04 2.09 1.97 2danA12 GLU 14 HB3 -0.07 -0.02 -0.03 -0.04 1.99 1.84 2danA12 GLU 14 HG2 -0.09 -0.03 0.04 -0.04 2.34 2.22 2danA12 GLU 14 HG3 -0.05 0.06 0.04 -0.04 2.34 2.34 2danA12 ARG 15 H -0.14 0.26 0.17 -0.55 8.46 8.20 2danA12 ARG 15 HA -0.28 0.12 0.60 -0.75 4.34 4.04 2danA12 ARG 15 HB2 -0.20 0.04 -0.01 -0.04 1.90 1.69 2danA12 ARG 15 HB3 -0.15 0.07 0.04 -0.04 1.80 1.71 2danA12 ARG 15 HG2 -0.10 -0.15 -0.33 -0.04 1.67 1.05 2danA12 ARG 15 HG3 -0.11 0.02 -0.04 -0.04 1.67 1.50 2danA12 ARG 15 HD2 -0.08 -0.02 -0.08 -0.04 3.22 3.01 2danA12 ARG 15 HD3 -0.07 0.02 -0.21 -0.04 3.22 2.92 2danA12 PRO 16 HA -0.57 0.13 0.35 -0.51 4.44 3.84 2danA12 PRO 16 HB2 -1.32 -0.15 0.01 -0.04 2.28 0.77 2danA12 PRO 16 HB3 -2.95 0.09 -0.00 -0.04 2.02 -0.88 2danA12 PRO 16 HG2 -0.79 -0.01 -0.20 -0.04 2.03 0.98 2danA12 PRO 16 HG3 -3.18 0.05 -0.18 -0.04 2.03 -1.32 2danA12 PRO 16 HD2 -0.51 0.23 0.19 -0.04 3.68 3.55 2danA12 PRO 16 HD3 -0.83 0.14 0.09 -0.04 3.65 3.00 2danA12 ARG 17 H -0.28 0.21 0.07 -0.55 8.46 7.90 2danA12 ARG 17 HA -0.10 0.11 0.43 -0.75 4.34 4.02 2danA12 ARG 17 HB2 -0.11 0.08 -0.34 -0.04 1.90 1.49 2danA12 ARG 17 HB3 -0.07 0.04 -0.06 -0.04 1.80 1.67 2danA12 ARG 17 HG2 -0.05 0.03 -0.08 -0.04 1.67 1.53 2danA12 ARG 17 HG3 -0.04 -0.31 -0.34 -0.04 1.67 0.94 2danA12 ARG 17 HD2 -0.05 -0.30 -0.63 -0.04 3.22 2.20 2danA12 ARG 17 HD3 -0.09 0.15 -0.11 -0.04 3.22 3.13 2danA12 CYS 18 H -0.01 0.64 0.06 -0.55 8.50 8.64 2danA12 CYS 18 HA -0.03 0.12 0.17 -0.75 4.58 4.08 2danA12 CYS 18 HB2 0.07 0.29 0.22 -0.04 2.97 3.52 2danA12 CYS 18 HB3 0.07 -0.33 0.21 -0.04 2.97 2.89 2danA12 ALA 19 H -0.18 0.12 0.32 -0.55 8.40 8.12 2danA12 ALA 19 HA -0.22 0.32 0.86 -0.75 4.34 4.55 2danA12 ALA 19 HB3 -0.42 0.05 0.15 -0.04 1.41 1.15 2danA12 TYR 20 H 0.16 -0.29 -0.00 -0.55 8.29 7.60 2danA12 TYR 20 HA 0.04 0.36 0.95 -0.75 4.56 5.15 2danA12 TYR 20 HB2 0.22 0.08 0.03 -0.04 3.06 3.35 2danA12 TYR 20 HB3 0.16 -0.22 0.14 -0.04 2.98 3.01 2danA12 TYR 20 HD2 0.11 -0.04 -0.17 -0.04 7.15 7.01 2danA12 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA12 CYS 21 H 0.22 -0.26 0.14 -0.55 8.50 8.05 2danA12 CYS 21 HA -0.03 0.36 0.87 -0.75 4.58 5.02 2danA12 CYS 21 HB2 0.10 0.14 0.08 -0.04 2.97 3.25 2danA12 CYS 21 HB3 0.34 -0.00 -0.02 -0.04 2.97 3.25 2danA12 SER 22 H 0.03 -0.27 -0.16 -0.55 8.46 7.51 2danA12 SER 22 HA -0.03 0.32 0.22 -0.75 4.49 4.24 2danA12 SER 22 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 2danA12 SER 22 HB3 -0.04 -0.03 -0.39 -0.04 3.93 3.43 2danA12 ALA 23 H 0.03 -0.22 -0.10 -0.55 8.40 7.57 2danA12 ALA 23 HA -0.01 0.33 0.83 -0.75 4.34 4.74 2danA12 ALA 23 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 2danA12 GLU 24 H -0.02 0.17 0.11 -0.55 8.60 8.32 2danA12 GLU 24 HA -0.09 0.24 0.31 -0.75 4.29 4.00 2danA12 GLU 24 HB2 -0.02 -0.07 0.15 -0.04 2.09 2.10 2danA12 GLU 24 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.94 2danA12 GLU 24 HG2 -0.08 0.09 0.00 -0.04 2.34 2.31 2danA12 GLU 24 HG3 -0.05 -0.01 0.07 -0.04 2.34 2.31 2danA12 ALA 25 H -0.13 0.23 -0.21 -0.55 8.40 7.74 2danA12 ALA 25 HA 0.08 0.03 0.44 -0.75 4.34 4.13 2danA12 ALA 25 HB3 0.16 -0.05 -0.34 -0.04 1.41 1.14 2danA12 SER 26 H 0.20 0.09 0.13 -0.55 8.46 8.34 2danA12 SER 26 HA 0.09 0.24 0.89 -0.75 4.49 4.96 2danA12 SER 26 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 2danA12 SER 26 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 2danA12 LYS 27 H 0.26 0.07 0.22 -0.55 8.42 8.42 2danA12 LYS 27 HA 0.19 0.24 0.97 -0.75 4.32 4.96 2danA12 LYS 27 HB2 0.11 -0.04 0.05 -0.04 1.87 1.95 2danA12 LYS 27 HB3 0.05 0.08 0.05 -0.04 1.79 1.93 2danA12 LYS 27 HG2 0.11 -0.09 -0.19 -0.04 1.46 1.25 2danA12 LYS 27 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.44 2danA12 LYS 27 HD2 0.10 0.08 0.04 -0.04 1.69 1.87 2danA12 LYS 27 HD3 0.08 0.02 -0.09 -0.04 1.68 1.65 2danA12 LYS 27 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2danA12 LYS 27 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2danA12 ARG 28 H -0.16 0.19 0.13 -0.55 8.46 8.06 2danA12 ARG 28 HA -0.37 0.13 0.88 -0.75 4.34 4.23 2danA12 ARG 28 HB2 -0.56 0.01 0.07 -0.04 1.90 1.37 2danA12 ARG 28 HB3 -0.53 -0.12 0.07 -0.04 1.80 1.17 2danA12 ARG 28 HG2 -2.80 0.02 -0.06 -0.04 1.67 -1.21 2danA12 ARG 28 HG3 -3.24 -0.03 -0.14 -0.04 1.67 -1.78 2danA12 ARG 28 HD2 -0.89 -0.07 -0.36 -0.04 3.22 1.86 2danA12 ARG 28 HD3 -1.36 -0.05 -0.18 -0.04 3.22 1.59 2danA12 CYS 29 H -0.10 0.33 0.10 -0.55 8.50 8.29 2danA12 CYS 29 HA 0.07 0.10 0.40 -0.75 4.58 4.40 2danA12 CYS 29 HB2 0.26 0.12 0.13 -0.04 2.97 3.43 2danA12 CYS 29 HB3 0.17 -0.30 0.28 -0.04 2.97 3.07 2danA12 SER 30 H -0.01 0.19 0.21 -0.55 8.46 8.31 2danA12 SER 30 HA -0.02 0.18 0.43 -0.75 4.49 4.33 2danA12 SER 30 HB2 -0.04 -0.05 0.11 -0.04 3.95 3.93 2danA12 SER 30 HB3 -0.02 0.06 0.16 -0.04 3.93 4.09 2danA12 ARG 31 H 0.07 -0.24 -0.79 -0.55 8.46 6.95 2danA12 ARG 31 HA 0.04 0.30 0.82 -0.75 4.34 4.74 2danA12 ARG 31 HB2 0.23 -0.17 0.06 -0.04 1.90 1.99 2danA12 ARG 31 HB3 0.16 0.10 -0.01 -0.04 1.80 2.01 2danA12 ARG 31 HG2 0.03 0.11 -0.04 -0.04 1.67 1.73 2danA12 ARG 31 HG3 -0.01 -0.08 -0.21 -0.04 1.67 1.32 2danA12 ARG 31 HD2 -0.04 -0.08 -0.02 -0.04 3.22 3.04 2danA12 ARG 31 HD3 0.45 0.00 -0.02 -0.04 3.22 3.61 2danA12 CYS 32 H 0.12 -0.23 0.07 -0.55 8.50 7.91 2danA12 CYS 32 HA 0.03 0.38 0.83 -0.75 4.58 5.07 2danA12 CYS 32 HB2 0.04 0.15 0.06 -0.04 2.97 3.18 2danA12 CYS 32 HB3 0.05 -0.11 0.02 -0.04 2.97 2.89 2danA12 GLN 33 H 0.04 -0.08 0.21 -0.55 8.47 8.10 2danA12 GLN 33 HA -0.14 -0.03 0.34 -0.75 4.36 3.77 2danA12 GLN 33 HB2 -0.05 0.23 0.04 -0.04 2.15 2.32 2danA12 GLN 33 HB3 -0.13 -0.05 0.13 -0.04 2.02 1.94 2danA12 GLN 33 HG2 -0.05 -0.01 -0.12 -0.04 2.40 2.18 2danA12 GLN 33 HG3 -0.05 0.17 -0.08 -0.04 2.39 2.40 2danA12 GLN 33 HE21 -0.00 0.07 -0.22 -0.04 6.97 6.77 2danA12 GLN 33 HE22 -0.02 -0.02 -0.17 -0.04 7.69 7.44 2danA12 ASN 34 H 0.02 -0.15 -0.32 -0.55 8.53 7.54 2danA12 ASN 34 HA -0.06 0.28 0.82 -0.75 4.76 5.05 2danA12 ASN 34 HB2 0.07 -0.13 -0.04 -0.04 2.88 2.74 2danA12 ASN 34 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 2danA12 ASN 34 HD21 0.02 -0.10 -0.21 -0.04 7.03 6.69 2danA12 ASN 34 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2danA12 GLU 35 H -0.10 -0.14 0.03 -0.55 8.60 7.84 2danA12 GLU 35 HA -0.09 0.33 0.91 -0.75 4.29 4.68 2danA12 GLU 35 HB2 0.03 0.05 -0.07 -0.04 2.09 2.05 2danA12 GLU 35 HB3 -0.09 -0.14 0.01 -0.04 1.99 1.73 2danA12 GLU 35 HG2 -0.32 0.02 0.03 -0.04 2.34 2.03 2danA12 GLU 35 HG3 -0.93 0.07 0.10 -0.04 2.34 1.55 2danA12 TRP 36 H -0.26 0.27 0.17 -0.55 7.97 7.60 2danA12 TRP 36 HA -0.08 0.23 0.90 -0.75 4.62 4.92 2danA12 TRP 36 HB2 -0.18 0.24 0.01 -0.04 3.23 3.26 2danA12 TRP 36 HB3 -0.11 -0.11 -0.22 -0.04 3.23 2.75 2danA12 TRP 36 HD1 -0.07 0.05 -0.16 -0.04 7.22 7.00 2danA12 TRP 36 HE1 -0.01 0.07 -0.14 -0.04 10.20 10.08 2danA12 TRP 36 HE3 -0.00 -0.10 -0.49 -0.04 7.59 6.96 2danA12 TRP 36 HZ2 0.00 0.04 -0.10 -0.04 7.44 7.35 2danA12 TRP 36 HZ3 0.01 0.24 -0.61 -0.04 7.13 6.74 2danA12 TRP 36 HH2 0.01 0.05 -0.09 -0.04 7.19 7.11 2danA12 TYR 37 H 0.35 0.56 0.14 -0.55 8.29 8.78 2danA12 TYR 37 HA 0.12 -0.18 0.73 -0.75 4.56 4.47 2danA12 TYR 37 HB2 0.05 0.12 -0.06 -0.04 3.06 3.14 2danA12 TYR 37 HB3 0.06 -0.03 0.08 -0.04 2.98 3.04 2danA12 TYR 37 HD2 0.03 -0.11 -0.23 -0.04 7.15 6.80 2danA12 TYR 37 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.62 2danA12 CYS 38 H 0.17 0.01 0.17 -0.55 8.50 8.29 2danA12 CYS 38 HA 0.11 0.09 0.54 -0.75 4.58 4.57 2danA12 CYS 38 HB2 0.06 0.20 0.01 -0.04 2.97 3.20 2danA12 CYS 38 HB3 0.07 0.00 -0.10 -0.04 2.97 2.90 2danA12 CYS 39 H 0.13 -0.04 -0.06 -0.55 8.50 7.98 2danA12 CYS 39 HA 0.05 0.32 0.78 -0.75 4.58 4.97 2danA12 CYS 39 HB2 0.02 -0.11 0.01 -0.04 2.97 2.85 2danA12 CYS 39 HB3 -0.00 -0.08 0.09 -0.04 2.97 2.94 2danA12 ARG 40 H -0.01 0.26 0.13 -0.55 8.46 8.29 2danA12 ARG 40 HA -0.07 0.12 0.36 -0.75 4.34 4.00 2danA12 ARG 40 HB2 -0.04 0.09 0.10 -0.04 1.90 2.00 2danA12 ARG 40 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.82 2danA12 ARG 40 HG2 -0.08 0.07 -0.05 -0.04 1.67 1.56 2danA12 ARG 40 HG3 -0.11 -0.01 -0.31 -0.04 1.67 1.19 2danA12 ARG 40 HD2 -0.14 -0.05 -0.02 -0.04 3.22 2.97 2danA12 ARG 40 HD3 -0.08 0.02 -0.01 -0.04 3.22 3.12 2danA12 GLU 41 H -0.06 0.12 -0.08 -0.55 8.60 8.03 2danA12 GLU 41 HA -0.11 0.15 0.33 -0.75 4.29 3.90 2danA12 GLU 41 HB2 -0.07 0.02 0.11 -0.04 2.09 2.11 2danA12 GLU 41 HB3 -0.13 -0.02 0.00 -0.04 1.99 1.80 2danA12 GLU 41 HG2 -0.12 0.01 -0.02 -0.04 2.34 2.16 2danA12 GLU 41 HG3 -0.08 0.05 0.03 -0.04 2.34 2.31 2danA12 CYS 42 H -0.10 0.08 -0.30 -0.55 8.50 7.63 2danA12 CYS 42 HA -0.45 0.10 0.42 -0.75 4.58 3.90 2danA12 CYS 42 HB2 0.10 0.09 0.17 -0.04 2.97 3.29 2danA12 CYS 42 HB3 0.28 -0.10 0.07 -0.04 2.97 3.19 2danA12 GLN 43 H -0.16 0.39 -0.16 -0.55 8.47 8.00 2danA12 GLN 43 HA -1.62 -0.02 0.31 -0.75 4.36 2.27 2danA12 GLN 43 HB2 -0.76 -0.05 0.04 -0.04 2.15 1.34 2danA12 GLN 43 HB3 -0.35 0.20 0.08 -0.04 2.02 1.91 2danA12 GLN 43 HG2 -0.36 0.06 -0.01 -0.04 2.40 2.05 2danA12 GLN 43 HG3 -1.02 -0.06 0.03 -0.04 2.39 1.29 2danA12 GLN 43 HE21 -0.05 0.03 -0.09 -0.04 6.97 6.81 2danA12 GLN 43 HE22 -0.13 0.03 -0.10 -0.04 7.69 7.45 2danA12 VAL 44 H -0.16 0.28 -0.97 -0.55 8.24 6.85 2danA12 VAL 44 HA -0.10 0.12 0.84 -0.75 4.13 4.24 2danA12 VAL 44 HB -0.11 0.12 0.15 -0.04 2.12 2.25 2danA12 VAL 44 HG13 -0.12 -0.01 -0.01 -0.04 0.97 0.78 2danA12 VAL 44 HG23 -0.19 -0.05 -0.16 -0.04 0.95 0.51 2danA12 LYS 45 H -0.08 0.42 0.26 -0.55 8.42 8.46 2danA12 LYS 45 HA 0.08 0.10 0.51 -0.75 4.32 4.26 2danA12 LYS 45 HB2 -0.33 -0.07 0.23 -0.04 1.87 1.66 2danA12 LYS 45 HB3 0.21 0.04 0.05 -0.04 1.79 2.05 2danA12 LYS 45 HG2 -0.09 0.03 0.02 -0.04 1.46 1.39 2danA12 LYS 45 HG3 -0.27 0.13 -0.06 -0.04 1.46 1.22 2danA12 LYS 45 HD2 -1.78 -0.08 -0.04 -0.04 1.69 -0.25 2danA12 LYS 45 HD3 -0.16 0.06 -0.02 -0.04 1.68 1.53 2danA12 LYS 45 HE2 -0.12 0.06 -0.04 -0.04 2.99 2.84 2danA12 LYS 45 HE3 -0.27 -0.14 -0.16 -0.04 2.99 2.38 2danA12 HIS 46 H 0.32 0.51 0.06 -0.55 8.41 8.76 2danA12 HIS 46 HA 0.24 0.16 0.49 -0.75 4.63 4.76 2danA12 HIS 46 HB2 0.37 0.01 0.01 -0.04 3.26 3.61 2danA12 HIS 46 HB3 0.40 -0.04 -0.07 -0.04 3.20 3.44 2danA12 HIS 46 HD2 0.12 0.01 0.11 -0.04 6.97 7.17 2danA12 HIS 46 HE1 0.17 0.02 -0.05 -0.04 7.75 7.85 2danA12 TRP 47 H 0.32 0.15 -0.97 -0.55 7.97 6.93 2danA12 TRP 47 HA 0.07 -0.06 0.37 -0.75 4.62 4.25 2danA12 TRP 47 HB2 -0.03 0.10 0.23 -0.04 3.23 3.48 2danA12 TRP 47 HB3 -0.01 0.12 0.16 -0.04 3.23 3.46 2danA12 TRP 47 HD1 -0.02 0.04 -0.04 -0.04 7.22 7.16 2danA12 TRP 47 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.14 2danA12 TRP 47 HE3 0.14 0.07 0.09 -0.04 7.59 7.85 2danA12 TRP 47 HZ2 -0.03 0.08 -0.03 -0.04 7.44 7.43 2danA12 TRP 47 HZ3 0.18 -0.11 -0.01 -0.04 7.13 7.14 2danA12 TRP 47 HH2 -0.02 0.02 -0.04 -0.04 7.19 7.11 2danA12 GLU 48 H 0.18 0.30 -0.15 -0.55 8.60 8.38 2danA12 GLU 48 HA -0.15 0.03 0.30 -0.75 4.29 3.71 2danA12 GLU 48 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 2danA12 GLU 48 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2danA12 GLU 48 HG2 -0.05 0.03 -0.12 -0.04 2.34 2.17 2danA12 GLU 48 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.33 2danA12 LYS 49 H -0.23 0.31 -0.73 -0.55 8.42 7.21 2danA12 LYS 49 HA -0.18 0.12 0.78 -0.75 4.32 4.29 2danA12 LYS 49 HB2 -0.93 0.09 0.15 -0.04 1.87 1.14 2danA12 LYS 49 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.69 2danA12 LYS 49 HG2 -0.01 0.00 0.00 -0.04 1.46 1.42 2danA12 LYS 49 HG3 -0.06 -0.09 -0.11 -0.04 1.46 1.15 2danA12 LYS 49 HD2 0.20 -0.03 0.08 -0.04 1.69 1.89 2danA12 LYS 49 HD3 0.28 0.01 0.05 -0.04 1.68 1.98 2danA12 LYS 49 HE2 0.06 -0.01 -0.01 -0.04 2.99 3.00 2danA12 LYS 49 HE3 0.12 -0.02 0.01 -0.04 2.99 3.06 2danA12 HIS 50 H -0.41 0.52 0.25 -0.55 8.41 8.22 2danA12 HIS 50 HA -0.10 0.07 0.55 -0.75 4.63 4.40 2danA12 HIS 50 HB2 0.28 -0.00 -0.02 -0.04 3.26 3.48 2danA12 HIS 50 HB3 0.02 -0.06 0.14 -0.04 3.20 3.26 2danA12 HIS 50 HD2 0.60 0.04 -0.03 -0.04 6.97 7.54 2danA12 HIS 50 HE1 0.11 0.03 -0.13 -0.04 7.75 7.72 2danA12 GLY 51 H -1.06 0.43 0.16 -0.55 8.43 7.41 2danA12 GLY 51 HA2 -1.49 -0.07 0.27 -0.51 4.01 2.21 2danA12 GLY 51 HA3 -1.55 0.06 0.19 -0.51 4.01 2.20 2danA12 LYS 52 H -0.44 0.13 -0.98 -0.55 8.42 6.57 2danA12 LYS 52 HA -0.21 -0.00 0.33 -0.75 4.32 3.68 2danA12 LYS 52 HB2 -0.16 0.15 0.13 -0.04 1.87 1.95 2danA12 LYS 52 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.60 2danA12 LYS 52 HG2 -0.17 -0.07 0.03 -0.04 1.46 1.21 2danA12 LYS 52 HG3 -0.21 0.14 0.06 -0.04 1.46 1.41 2danA12 LYS 52 HD2 -0.08 -0.01 0.07 -0.04 1.69 1.63 2danA12 LYS 52 HD3 -0.08 -0.06 0.05 -0.04 1.68 1.54 2danA12 LYS 52 HE2 -0.09 -0.02 0.07 -0.04 2.99 2.92 2danA12 LYS 52 HE3 -0.10 0.04 0.16 -0.04 2.99 3.05 2danA12 THR 53 H -0.24 0.41 0.06 -0.55 8.28 7.96 2danA12 THR 53 HA -0.11 0.17 0.76 -0.75 4.39 4.46 2danA12 THR 53 HB -0.04 -0.05 0.10 -0.04 4.32 4.29 2danA12 THR 53 HG23 -0.04 -0.03 -0.01 -0.04 1.22 1.11 2danA12 CYS 54 H -0.49 0.45 -0.28 -0.55 8.50 7.63 2danA12 CYS 54 HA -0.38 -0.17 0.21 -0.75 4.58 3.48 2danA12 CYS 54 HB2 -0.93 -0.10 -0.34 -0.04 2.97 1.57 2danA12 CYS 54 HB3 -0.40 0.23 -0.07 -0.04 2.97 2.69 2danA12 SER 55 H 0.01 -0.12 -0.01 -0.55 8.46 7.79 2danA12 SER 55 HA 0.03 0.04 0.16 -0.75 4.49 3.96 2danA12 SER 55 HB2 -0.01 0.23 -0.21 -0.04 3.95 3.92 2danA12 SER 55 HB3 0.01 0.00 0.15 -0.04 3.93 4.06 2danA12 GLY 56 H -0.01 -0.16 -0.26 -0.55 8.43 7.46 2danA12 GLY 56 HA2 -0.02 0.17 0.31 -0.51 4.01 3.96 2danA12 GLY 56 HA3 -0.01 -0.04 0.36 -0.51 4.01 3.81 2danA12 PRO 57 HA -0.00 0.06 0.40 -0.51 4.44 4.40 2danA12 PRO 57 HB2 0.00 0.03 0.16 -0.04 2.28 2.44 2danA12 PRO 57 HB3 0.00 0.00 0.10 -0.04 2.02 2.09 2danA12 PRO 57 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2danA12 PRO 57 HG3 0.01 0.02 0.09 -0.04 2.03 2.10 2danA12 PRO 57 HD2 0.01 0.01 0.12 -0.04 3.68 3.78 2danA12 PRO 57 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 2danA12 SER 58 H -0.00 0.44 0.34 -0.55 8.46 8.70 2danA12 SER 58 HA 0.00 0.13 0.84 -0.75 4.49 4.71 2danA12 SER 58 HB2 0.01 0.23 -0.05 -0.04 3.95 4.10 2danA12 SER 58 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.79 2danA12 SER 59 H -0.00 0.33 0.30 -0.55 8.46 8.55 2danA12 SER 59 HA 0.00 0.10 0.79 -0.75 4.49 4.62 2danA12 SER 59 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2danA12 SER 59 HB3 0.00 0.00 -0.15 -0.04 3.93 3.74 2danA12 GLY 60 H -0.00 0.08 0.07 -0.55 8.43 8.03 2danA12 GLY 60 HA2 -0.00 0.12 0.24 -0.51 4.01 3.85 2danA12 GLY 60 HA3 -0.00 0.03 0.21 -0.51 4.01 3.74