============================================================================= 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 13.299 8.695 0.659 -99.200 -91.000 TRP 36 1.040 4.049 -3.225 -1.075 -99.200 -91.000 TRP6 36 1.020 1.826 -2.637 -1.602 -99.200 -91.000 TYR 37 0.840 8.710 2.611 -3.918 -99.200 -91.000 HIS 46 0.900 14.758 2.052 -2.921 -99.200 -91.000 TRP 47 1.040 14.397 5.130 -11.043 -99.200 -91.000 TRP6 47 1.020 12.966 3.311 -11.499 -99.200 -91.000 HIS 50 0.900 11.994 -0.587 -7.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA20 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 2danA20 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.59 2danA20 SER 2 H -0.00 0.10 0.01 -0.55 8.46 8.02 2danA20 SER 2 HA -0.00 0.23 0.81 -0.75 4.49 4.77 2danA20 SER 2 HB2 -0.00 -0.03 0.20 -0.04 3.95 4.07 2danA20 SER 2 HB3 -0.00 -0.00 0.14 -0.04 3.93 4.03 2danA20 SER 3 H -0.00 0.53 -0.20 -0.55 8.46 8.24 2danA20 SER 3 HA -0.00 0.05 0.48 -0.75 4.49 4.27 2danA20 SER 3 HB2 -0.00 -0.02 -0.21 -0.04 3.95 3.68 2danA20 SER 3 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 2danA20 GLY 4 H -0.00 0.07 0.09 -0.55 8.43 8.04 2danA20 GLY 4 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.86 2danA20 GLY 4 HA3 -0.00 0.19 0.70 -0.51 4.01 4.38 2danA20 SER 5 H -0.00 0.04 0.14 -0.55 8.46 8.10 2danA20 SER 5 HA -0.00 0.20 0.75 -0.75 4.49 4.69 2danA20 SER 5 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 2danA20 SER 5 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 2danA20 SER 6 H -0.00 0.29 0.21 -0.55 8.46 8.41 2danA20 SER 6 HA -0.00 0.10 0.61 -0.75 4.49 4.45 2danA20 SER 6 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 2danA20 SER 6 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.88 2danA20 GLY 7 H -0.00 0.07 0.12 -0.55 8.43 8.06 2danA20 GLY 7 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 2danA20 GLY 7 HA3 -0.00 0.25 0.98 -0.51 4.01 4.73 2danA20 LEU 8 H -0.00 0.08 0.12 -0.55 8.37 8.02 2danA20 LEU 8 HA -0.00 0.19 0.83 -0.75 4.35 4.61 2danA20 LEU 8 HB2 -0.00 -0.01 0.21 -0.04 1.64 1.79 2danA20 LEU 8 HB3 -0.00 0.03 0.02 -0.04 1.64 1.65 2danA20 LEU 8 HG -0.00 -0.10 -0.12 -0.04 1.64 1.37 2danA20 LEU 8 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2danA20 LEU 8 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 2danA20 GLU 9 H -0.00 0.30 0.04 -0.55 8.60 8.40 2danA20 GLU 9 HA -0.00 0.17 0.93 -0.75 4.29 4.63 2danA20 GLU 9 HB2 -0.00 0.02 -0.04 -0.04 2.09 2.03 2danA20 GLU 9 HB3 -0.00 0.01 -0.11 -0.04 1.99 1.84 2danA20 GLU 9 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 2danA20 GLU 9 HG3 -0.00 -0.01 0.16 -0.04 2.34 2.45 2danA20 ALA 10 H -0.01 0.22 0.02 -0.55 8.40 8.09 2danA20 ALA 10 HA -0.01 0.16 0.86 -0.75 4.34 4.60 2danA20 ALA 10 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2danA20 VAL 11 H -0.01 0.25 0.05 -0.55 8.24 7.98 2danA20 VAL 11 HA -0.01 0.17 0.90 -0.75 4.13 4.44 2danA20 VAL 11 HB -0.01 -0.01 0.15 -0.04 2.12 2.22 2danA20 VAL 11 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 2danA20 VAL 11 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.69 2danA20 ALA 12 H -0.01 0.20 0.10 -0.55 8.40 8.14 2danA20 ALA 12 HA -0.01 0.14 0.79 -0.75 4.34 4.50 2danA20 ALA 12 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2danA20 PRO 13 HA -0.02 0.08 0.38 -0.51 4.44 4.37 2danA20 PRO 13 HB2 -0.03 0.04 0.17 -0.04 2.28 2.41 2danA20 PRO 13 HB3 -0.02 0.03 0.14 -0.04 2.02 2.12 2danA20 PRO 13 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.95 2danA20 PRO 13 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2danA20 PRO 13 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 2danA20 PRO 13 HD3 -0.02 0.18 0.22 -0.04 3.65 3.98 2danA20 GLU 14 H -0.05 0.19 0.20 -0.55 8.60 8.40 2danA20 GLU 14 HA -0.07 0.17 0.75 -0.75 4.29 4.39 2danA20 GLU 14 HB2 -0.09 -0.01 0.02 -0.04 2.09 1.97 2danA20 GLU 14 HB3 -0.05 0.10 -0.05 -0.04 1.99 1.95 2danA20 GLU 14 HG2 -0.04 -0.10 -0.00 -0.04 2.34 2.15 2danA20 GLU 14 HG3 -0.06 0.00 -0.09 -0.04 2.34 2.15 2danA20 ARG 15 H -0.13 0.26 0.17 -0.55 8.46 8.21 2danA20 ARG 15 HA -0.27 0.13 0.61 -0.75 4.34 4.06 2danA20 ARG 15 HB2 -0.20 0.05 0.00 -0.04 1.90 1.71 2danA20 ARG 15 HB3 -0.15 0.07 0.05 -0.04 1.80 1.73 2danA20 ARG 15 HG2 -0.10 -0.16 -0.31 -0.04 1.67 1.05 2danA20 ARG 15 HG3 -0.11 0.02 -0.03 -0.04 1.67 1.51 2danA20 ARG 15 HD2 -0.07 -0.01 -0.07 -0.04 3.22 3.02 2danA20 ARG 15 HD3 -0.07 0.03 -0.17 -0.04 3.22 2.97 2danA20 PRO 16 HA -0.55 0.13 0.35 -0.51 4.44 3.86 2danA20 PRO 16 HB2 -1.31 -0.14 0.01 -0.04 2.28 0.79 2danA20 PRO 16 HB3 -2.69 0.09 0.00 -0.04 2.02 -0.62 2danA20 PRO 16 HG2 -0.79 -0.05 -0.22 -0.04 2.03 0.93 2danA20 PRO 16 HG3 -3.25 0.05 -0.18 -0.04 2.03 -1.40 2danA20 PRO 16 HD2 -0.50 0.26 0.20 -0.04 3.68 3.60 2danA20 PRO 16 HD3 -0.82 0.13 0.09 -0.04 3.65 3.02 2danA20 ARG 17 H -0.28 0.21 0.06 -0.55 8.46 7.91 2danA20 ARG 17 HA -0.10 0.11 0.45 -0.75 4.34 4.05 2danA20 ARG 17 HB2 -0.11 0.06 -0.30 -0.04 1.90 1.51 2danA20 ARG 17 HB3 -0.06 0.04 -0.06 -0.04 1.80 1.68 2danA20 ARG 17 HG2 -0.05 0.03 -0.08 -0.04 1.67 1.54 2danA20 ARG 17 HG3 -0.04 -0.29 -0.33 -0.04 1.67 0.96 2danA20 ARG 17 HD2 -0.05 -0.30 -0.59 -0.04 3.22 2.24 2danA20 ARG 17 HD3 -0.08 0.13 -0.13 -0.04 3.22 3.09 2danA20 CYS 18 H -0.01 0.59 0.03 -0.55 8.50 8.55 2danA20 CYS 18 HA -0.04 0.11 0.15 -0.75 4.58 4.05 2danA20 CYS 18 HB2 0.07 0.32 0.21 -0.04 2.97 3.52 2danA20 CYS 18 HB3 0.06 -0.31 0.20 -0.04 2.97 2.88 2danA20 ALA 19 H -0.23 0.13 0.32 -0.55 8.40 8.08 2danA20 ALA 19 HA -0.22 0.32 0.85 -0.75 4.34 4.53 2danA20 ALA 19 HB3 -0.49 0.01 0.15 -0.04 1.41 1.04 2danA20 TYR 20 H 0.14 -0.28 0.01 -0.55 8.29 7.60 2danA20 TYR 20 HA 0.02 0.36 0.95 -0.75 4.56 5.14 2danA20 TYR 20 HB2 0.22 0.07 0.03 -0.04 3.06 3.34 2danA20 TYR 20 HB3 0.15 -0.22 0.14 -0.04 2.98 3.01 2danA20 TYR 20 HD2 0.12 -0.03 -0.22 -0.04 7.15 6.97 2danA20 TYR 20 HE2 0.06 0.05 -0.06 -0.04 6.85 6.87 2danA20 CYS 21 H 0.23 -0.25 0.14 -0.55 8.50 8.06 2danA20 CYS 21 HA 0.02 0.36 0.86 -0.75 4.58 5.07 2danA20 CYS 21 HB2 0.12 0.14 0.08 -0.04 2.97 3.27 2danA20 CYS 21 HB3 0.36 -0.01 -0.01 -0.04 2.97 3.27 2danA20 SER 22 H 0.03 -0.25 -0.19 -0.55 8.46 7.50 2danA20 SER 22 HA -0.03 0.33 0.22 -0.75 4.49 4.25 2danA20 SER 22 HB2 -0.03 0.04 0.06 -0.04 3.95 3.98 2danA20 SER 22 HB3 -0.03 -0.03 -0.40 -0.04 3.93 3.44 2danA20 ALA 23 H 0.03 -0.21 -0.12 -0.55 8.40 7.55 2danA20 ALA 23 HA -0.01 0.33 0.85 -0.75 4.34 4.77 2danA20 ALA 23 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2danA20 GLU 24 H -0.02 0.17 0.11 -0.55 8.60 8.31 2danA20 GLU 24 HA -0.09 0.26 0.32 -0.75 4.29 4.02 2danA20 GLU 24 HB2 -0.03 -0.08 0.14 -0.04 2.09 2.09 2danA20 GLU 24 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.93 2danA20 GLU 24 HG2 -0.08 0.08 0.00 -0.04 2.34 2.31 2danA20 GLU 24 HG3 -0.05 -0.01 0.08 -0.04 2.34 2.32 2danA20 ALA 25 H -0.14 0.26 -0.25 -0.55 8.40 7.72 2danA20 ALA 25 HA 0.08 0.02 0.40 -0.75 4.34 4.08 2danA20 ALA 25 HB3 0.15 -0.06 -0.38 -0.04 1.41 1.08 2danA20 SER 26 H 0.20 0.14 0.15 -0.55 8.46 8.41 2danA20 SER 26 HA 0.09 0.24 0.89 -0.75 4.49 4.95 2danA20 SER 26 HB2 0.10 0.01 0.11 -0.04 3.95 4.12 2danA20 SER 26 HB3 0.10 0.00 0.00 -0.04 3.93 3.99 2danA20 LYS 27 H 0.27 0.12 0.24 -0.55 8.42 8.50 2danA20 LYS 27 HA 0.19 0.24 0.98 -0.75 4.32 4.97 2danA20 LYS 27 HB2 0.11 -0.05 0.03 -0.04 1.87 1.91 2danA20 LYS 27 HB3 0.06 0.07 0.05 -0.04 1.79 1.93 2danA20 LYS 27 HG2 0.11 -0.07 -0.13 -0.04 1.46 1.33 2danA20 LYS 27 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.43 2danA20 LYS 27 HD2 0.08 0.02 0.02 -0.04 1.69 1.76 2danA20 LYS 27 HD3 0.12 0.14 -0.35 -0.04 1.68 1.55 2danA20 LYS 27 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 2danA20 LYS 27 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 2danA20 ARG 28 H -0.17 0.19 0.12 -0.55 8.46 8.05 2danA20 ARG 28 HA -0.32 0.11 0.87 -0.75 4.34 4.25 2danA20 ARG 28 HB2 -0.58 0.01 0.05 -0.04 1.90 1.34 2danA20 ARG 28 HB3 -0.55 -0.10 0.06 -0.04 1.80 1.17 2danA20 ARG 28 HG2 -2.74 0.04 -0.11 -0.04 1.67 -1.18 2danA20 ARG 28 HG3 -3.59 -0.05 -0.16 -0.04 1.67 -2.17 2danA20 ARG 28 HD2 -0.74 0.18 -0.17 -0.04 3.22 2.44 2danA20 ARG 28 HD3 -1.54 -0.05 -0.22 -0.04 3.22 1.37 2danA20 CYS 29 H -0.06 0.37 0.11 -0.55 8.50 8.37 2danA20 CYS 29 HA 0.08 0.09 0.40 -0.75 4.58 4.40 2danA20 CYS 29 HB2 0.30 0.12 0.14 -0.04 2.97 3.49 2danA20 CYS 29 HB3 0.19 -0.32 0.29 -0.04 2.97 3.09 2danA20 SER 30 H -0.01 0.19 0.23 -0.55 8.46 8.32 2danA20 SER 30 HA -0.02 0.17 0.39 -0.75 4.49 4.27 2danA20 SER 30 HB2 -0.03 0.06 0.14 -0.04 3.95 4.08 2danA20 SER 30 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 2danA20 ARG 31 H 0.07 -0.21 -0.70 -0.55 8.46 7.06 2danA20 ARG 31 HA 0.03 0.26 0.71 -0.75 4.34 4.59 2danA20 ARG 31 HB2 0.23 -0.17 0.07 -0.04 1.90 1.99 2danA20 ARG 31 HB3 0.16 0.10 -0.00 -0.04 1.80 2.01 2danA20 ARG 31 HG2 0.01 0.11 -0.03 -0.04 1.67 1.72 2danA20 ARG 31 HG3 -0.02 -0.08 -0.14 -0.04 1.67 1.38 2danA20 ARG 31 HD2 0.09 -0.11 0.01 -0.04 3.22 3.17 2danA20 ARG 31 HD3 0.29 0.04 -0.01 -0.04 3.22 3.50 2danA20 CYS 32 H 0.12 -0.21 0.03 -0.55 8.50 7.89 2danA20 CYS 32 HA 0.03 0.36 0.79 -0.75 4.58 5.01 2danA20 CYS 32 HB2 0.04 0.15 0.00 -0.04 2.97 3.12 2danA20 CYS 32 HB3 0.05 -0.13 0.00 -0.04 2.97 2.85 2danA20 GLN 33 H 0.04 -0.07 0.21 -0.55 8.47 8.11 2danA20 GLN 33 HA -0.13 -0.04 0.30 -0.75 4.36 3.74 2danA20 GLN 33 HB2 -0.05 0.23 0.10 -0.04 2.15 2.39 2danA20 GLN 33 HB3 -0.13 -0.06 0.11 -0.04 2.02 1.91 2danA20 GLN 33 HG2 -0.05 -0.02 -0.15 -0.04 2.40 2.14 2danA20 GLN 33 HG3 -0.04 0.15 -0.14 -0.04 2.39 2.31 2danA20 GLN 33 HE21 -0.00 0.01 -0.21 -0.04 6.97 6.73 2danA20 GLN 33 HE22 -0.02 -0.02 -0.17 -0.04 7.69 7.44 2danA20 ASN 34 H 0.03 -0.14 -0.26 -0.55 8.53 7.62 2danA20 ASN 34 HA -0.05 0.29 0.80 -0.75 4.76 5.04 2danA20 ASN 34 HB2 0.08 -0.14 -0.04 -0.04 2.88 2.73 2danA20 ASN 34 HB3 0.05 0.03 0.07 -0.04 2.79 2.90 2danA20 ASN 34 HD21 0.01 -0.05 -0.54 -0.04 7.03 6.41 2danA20 ASN 34 HD22 0.00 0.08 -0.07 -0.04 7.74 7.71 2danA20 GLU 35 H -0.07 -0.14 0.03 -0.55 8.60 7.88 2danA20 GLU 35 HA -0.09 0.33 0.90 -0.75 4.29 4.68 2danA20 GLU 35 HB2 0.06 0.06 -0.07 -0.04 2.09 2.09 2danA20 GLU 35 HB3 -0.06 -0.14 0.02 -0.04 1.99 1.76 2danA20 GLU 35 HG2 -0.37 0.01 0.03 -0.04 2.34 1.96 2danA20 GLU 35 HG3 -0.89 0.09 0.12 -0.04 2.34 1.61 2danA20 TRP 36 H -0.24 0.26 0.17 -0.55 7.97 7.62 2danA20 TRP 36 HA -0.07 0.22 0.90 -0.75 4.62 4.92 2danA20 TRP 36 HB2 -0.17 0.23 0.01 -0.04 3.23 3.26 2danA20 TRP 36 HB3 -0.10 -0.11 -0.23 -0.04 3.23 2.74 2danA20 TRP 36 HD1 -0.06 0.05 -0.15 -0.04 7.22 7.02 2danA20 TRP 36 HE1 -0.01 0.07 -0.14 -0.04 10.20 10.08 2danA20 TRP 36 HE3 0.00 -0.11 -0.50 -0.04 7.59 6.94 2danA20 TRP 36 HZ2 0.00 0.04 -0.09 -0.04 7.44 7.35 2danA20 TRP 36 HZ3 0.01 0.25 -0.61 -0.04 7.13 6.75 2danA20 TRP 36 HH2 0.01 0.05 -0.09 -0.04 7.19 7.12 2danA20 TYR 37 H 0.37 0.54 0.14 -0.55 8.29 8.80 2danA20 TYR 37 HA 0.11 -0.18 0.73 -0.75 4.56 4.47 2danA20 TYR 37 HB2 0.06 0.14 -0.06 -0.04 3.06 3.16 2danA20 TYR 37 HB3 0.05 -0.05 0.07 -0.04 2.98 3.02 2danA20 TYR 37 HD2 0.03 -0.10 -0.24 -0.04 7.15 6.79 2danA20 TYR 37 HE2 -0.04 -0.03 -0.14 -0.04 6.85 6.60 2danA20 CYS 38 H 0.17 -0.00 0.18 -0.55 8.50 8.29 2danA20 CYS 38 HA 0.10 0.11 0.59 -0.75 4.58 4.63 2danA20 CYS 38 HB2 0.05 0.19 0.02 -0.04 2.97 3.19 2danA20 CYS 38 HB3 0.07 0.02 -0.10 -0.04 2.97 2.92 2danA20 CYS 39 H 0.12 -0.04 -0.00 -0.55 8.50 8.03 2danA20 CYS 39 HA 0.04 0.32 0.79 -0.75 4.58 4.98 2danA20 CYS 39 HB2 0.01 -0.10 0.02 -0.04 2.97 2.86 2danA20 CYS 39 HB3 -0.01 -0.09 0.09 -0.04 2.97 2.92 2danA20 ARG 40 H -0.01 0.27 0.13 -0.55 8.46 8.29 2danA20 ARG 40 HA -0.07 0.12 0.36 -0.75 4.34 3.99 2danA20 ARG 40 HB2 -0.04 0.08 0.10 -0.04 1.90 2.00 2danA20 ARG 40 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 2danA20 ARG 40 HG2 -0.07 0.07 -0.05 -0.04 1.67 1.57 2danA20 ARG 40 HG3 -0.11 -0.02 -0.26 -0.04 1.67 1.24 2danA20 ARG 40 HD2 -0.12 -0.06 0.00 -0.04 3.22 3.00 2danA20 ARG 40 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.15 2danA20 GLU 41 H -0.06 0.11 -0.12 -0.55 8.60 7.98 2danA20 GLU 41 HA -0.10 0.16 0.34 -0.75 4.29 3.93 2danA20 GLU 41 HB2 -0.07 0.03 0.11 -0.04 2.09 2.11 2danA20 GLU 41 HB3 -0.13 -0.04 0.02 -0.04 1.99 1.80 2danA20 GLU 41 HG2 -0.12 0.00 -0.04 -0.04 2.34 2.14 2danA20 GLU 41 HG3 -0.07 0.05 0.03 -0.04 2.34 2.31 2danA20 CYS 42 H -0.10 0.09 -0.24 -0.55 8.50 7.70 2danA20 CYS 42 HA -0.42 0.10 0.42 -0.75 4.58 3.92 2danA20 CYS 42 HB2 0.10 0.07 0.19 -0.04 2.97 3.29 2danA20 CYS 42 HB3 0.28 -0.09 0.08 -0.04 2.97 3.21 2danA20 GLN 43 H -0.16 0.38 -0.19 -0.55 8.47 7.96 2danA20 GLN 43 HA -1.68 -0.02 0.30 -0.75 4.36 2.21 2danA20 GLN 43 HB2 -0.72 -0.04 0.03 -0.04 2.15 1.38 2danA20 GLN 43 HB3 -0.34 0.21 0.06 -0.04 2.02 1.90 2danA20 GLN 43 HG2 -0.36 0.06 0.00 -0.04 2.40 2.06 2danA20 GLN 43 HG3 -1.04 -0.07 0.02 -0.04 2.39 1.27 2danA20 GLN 43 HE21 -0.08 0.04 0.03 -0.04 6.97 6.92 2danA20 GLN 43 HE22 -0.06 -0.20 0.10 -0.04 7.69 7.49 2danA20 VAL 44 H -0.15 0.30 -0.95 -0.55 8.24 6.89 2danA20 VAL 44 HA -0.09 0.12 0.87 -0.75 4.13 4.28 2danA20 VAL 44 HB -0.10 0.11 0.16 -0.04 2.12 2.25 2danA20 VAL 44 HG13 -0.12 -0.01 -0.01 -0.04 0.97 0.79 2danA20 VAL 44 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.61 2danA20 LYS 45 H -0.06 0.48 0.28 -0.55 8.42 8.57 2danA20 LYS 45 HA 0.10 0.10 0.50 -0.75 4.32 4.25 2danA20 LYS 45 HB2 -0.27 -0.09 0.21 -0.04 1.87 1.68 2danA20 LYS 45 HB3 0.21 0.04 0.05 -0.04 1.79 2.05 2danA20 LYS 45 HG2 -0.07 0.04 0.02 -0.04 1.46 1.40 2danA20 LYS 45 HG3 -0.24 0.12 -0.11 -0.04 1.46 1.19 2danA20 LYS 45 HD2 -1.40 -0.03 -0.04 -0.04 1.69 0.18 2danA20 LYS 45 HD3 -0.11 0.06 -0.02 -0.04 1.68 1.57 2danA20 LYS 45 HE2 -0.14 0.05 -0.06 -0.04 2.99 2.81 2danA20 LYS 45 HE3 -0.32 -0.20 -0.23 -0.04 2.99 2.21 2danA20 HIS 46 H 0.34 0.53 0.07 -0.55 8.41 8.81 2danA20 HIS 46 HA 0.25 0.14 0.46 -0.75 4.63 4.73 2danA20 HIS 46 HB2 0.40 -0.02 0.00 -0.04 3.26 3.60 2danA20 HIS 46 HB3 0.40 -0.01 -0.07 -0.04 3.20 3.47 2danA20 HIS 46 HD2 0.11 0.02 0.11 -0.04 6.97 7.16 2danA20 HIS 46 HE1 0.17 0.03 -0.08 -0.04 7.75 7.83 2danA20 TRP 47 H 0.34 0.16 -0.97 -0.55 7.97 6.95 2danA20 TRP 47 HA 0.09 -0.07 0.35 -0.75 4.62 4.24 2danA20 TRP 47 HB2 -0.01 0.08 0.22 -0.04 3.23 3.47 2danA20 TRP 47 HB3 -0.00 0.11 0.15 -0.04 3.23 3.44 2danA20 TRP 47 HD1 -0.01 0.03 -0.04 -0.04 7.22 7.16 2danA20 TRP 47 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.15 2danA20 TRP 47 HE3 0.15 0.06 0.10 -0.04 7.59 7.85 2danA20 TRP 47 HZ2 -0.02 0.08 -0.02 -0.04 7.44 7.43 2danA20 TRP 47 HZ3 0.14 -0.11 -0.00 -0.04 7.13 7.11 2danA20 TRP 47 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.11 2danA20 GLU 48 H 0.17 0.30 -0.18 -0.55 8.60 8.34 2danA20 GLU 48 HA -0.16 0.03 0.31 -0.75 4.29 3.71 2danA20 GLU 48 HB2 0.05 0.02 0.12 -0.04 2.09 2.24 2danA20 GLU 48 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 2danA20 GLU 48 HG2 -0.05 0.03 -0.15 -0.04 2.34 2.13 2danA20 GLU 48 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 2danA20 LYS 49 H -0.24 0.33 -0.46 -0.55 8.42 7.50 2danA20 LYS 49 HA -0.17 0.10 0.70 -0.75 4.32 4.19 2danA20 LYS 49 HB2 -0.91 0.07 0.15 -0.04 1.87 1.15 2danA20 LYS 49 HB3 -0.11 -0.03 0.07 -0.04 1.79 1.69 2danA20 LYS 49 HG2 0.04 -0.00 0.04 -0.04 1.46 1.49 2danA20 LYS 49 HG3 -0.06 0.00 -0.05 -0.04 1.46 1.31 2danA20 LYS 49 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.56 2danA20 LYS 49 HD3 0.12 -0.02 0.09 -0.04 1.68 1.83 2danA20 LYS 49 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2danA20 LYS 49 HE3 0.08 0.00 0.00 -0.04 2.99 3.03 2danA20 HIS 50 H -0.40 0.53 0.12 -0.55 8.41 8.12 2danA20 HIS 50 HA -0.07 0.07 0.53 -0.75 4.63 4.40 2danA20 HIS 50 HB2 0.30 -0.01 -0.05 -0.04 3.26 3.46 2danA20 HIS 50 HB3 0.03 -0.07 0.14 -0.04 3.20 3.26 2danA20 HIS 50 HD2 0.58 0.04 -0.01 -0.04 6.97 7.54 2danA20 HIS 50 HE1 0.12 0.03 -0.12 -0.04 7.75 7.74 2danA20 GLY 51 H -1.03 0.42 0.17 -0.55 8.43 7.44 2danA20 GLY 51 HA2 -1.39 -0.08 0.29 -0.51 4.01 2.32 2danA20 GLY 51 HA3 -1.56 0.06 0.21 -0.51 4.01 2.21 2danA20 LYS 52 H -0.43 0.13 -1.05 -0.55 8.42 6.52 2danA20 LYS 52 HA -0.21 -0.01 0.33 -0.75 4.32 3.67 2danA20 LYS 52 HB2 -0.16 0.18 0.13 -0.04 1.87 1.98 2danA20 LYS 52 HB3 -0.12 -0.06 0.04 -0.04 1.79 1.60 2danA20 LYS 52 HG2 -0.16 -0.08 0.06 -0.04 1.46 1.24 2danA20 LYS 52 HG3 -0.21 0.18 0.09 -0.04 1.46 1.47 2danA20 LYS 52 HD2 -0.08 0.01 0.10 -0.04 1.69 1.68 2danA20 LYS 52 HD3 -0.08 -0.07 0.05 -0.04 1.68 1.54 2danA20 LYS 52 HE2 -0.12 0.25 0.14 -0.04 2.99 3.22 2danA20 LYS 52 HE3 -0.06 -0.09 0.05 -0.04 2.99 2.85 2danA20 THR 53 H -0.23 0.50 0.06 -0.55 8.28 8.06 2danA20 THR 53 HA -0.11 0.19 0.83 -0.75 4.39 4.55 2danA20 THR 53 HB -0.04 -0.05 0.10 -0.04 4.32 4.28 2danA20 THR 53 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 2danA20 CYS 54 H -0.45 0.40 -0.25 -0.55 8.50 7.66 2danA20 CYS 54 HA -0.36 -0.16 0.22 -0.75 4.58 3.52 2danA20 CYS 54 HB2 -0.86 -0.09 -0.33 -0.04 2.97 1.65 2danA20 CYS 54 HB3 -0.38 0.20 -0.06 -0.04 2.97 2.69 2danA20 SER 55 H 0.00 -0.11 0.01 -0.55 8.46 7.82 2danA20 SER 55 HA 0.02 0.01 0.21 -0.75 4.49 3.98 2danA20 SER 55 HB2 0.02 -0.00 0.14 -0.04 3.95 4.07 2danA20 SER 55 HB3 0.03 -0.14 -0.24 -0.04 3.93 3.54 2danA20 GLY 56 H -0.01 -0.18 -0.22 -0.55 8.43 7.48 2danA20 GLY 56 HA2 -0.02 0.16 0.33 -0.51 4.01 3.98 2danA20 GLY 56 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.81 2danA20 PRO 57 HA 0.00 0.09 0.40 -0.51 4.44 4.42 2danA20 PRO 57 HB2 0.00 0.01 0.17 -0.04 2.28 2.42 2danA20 PRO 57 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2danA20 PRO 57 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2danA20 PRO 57 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2danA20 PRO 57 HD2 0.01 0.01 0.13 -0.04 3.68 3.78 2danA20 PRO 57 HD3 0.00 0.13 0.15 -0.04 3.65 3.89 2danA20 SER 58 H 0.00 0.56 0.24 -0.55 8.46 8.72 2danA20 SER 58 HA 0.00 0.13 0.91 -0.75 4.49 4.78 2danA20 SER 58 HB2 0.01 0.19 0.05 -0.04 3.95 4.15 2danA20 SER 58 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 2danA20 SER 59 H 0.00 0.21 -0.01 -0.55 8.46 8.12 2danA20 SER 59 HA 0.00 0.19 0.64 -0.75 4.49 4.56 2danA20 SER 59 HB2 0.00 -0.00 0.18 -0.04 3.95 4.09 2danA20 SER 59 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 2danA20 GLY 60 H 0.00 0.36 -0.80 -0.55 8.43 7.44 2danA20 GLY 60 HA2 0.00 0.16 0.40 -0.51 4.01 4.06 2danA20 GLY 60 HA3 0.00 0.04 0.08 -0.51 4.01 3.63