============================================================================= 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 13.178 8.983 0.624 -99.200 -91.000 TRP 36 1.040 4.287 -3.234 -1.104 -99.200 -91.000 TRP6 36 1.020 2.037 -2.770 -1.643 -99.200 -91.000 TYR 37 0.840 9.033 2.786 -3.723 -99.200 -91.000 HIS 46 0.900 14.688 2.035 -2.861 -99.200 -91.000 TRP 47 1.040 14.410 5.107 -11.001 -99.200 -91.000 TRP6 47 1.020 12.976 3.287 -11.446 -99.200 -91.000 HIS 50 0.900 11.940 -0.606 -7.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA4 GLY 1 HA2 -0.00 -0.02 0.19 -0.51 4.01 3.67 2danA4 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2danA4 SER 2 H -0.00 0.21 0.08 -0.55 8.46 8.20 2danA4 SER 2 HA -0.00 0.14 0.88 -0.75 4.49 4.75 2danA4 SER 2 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2danA4 SER 2 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 2danA4 SER 3 H -0.00 0.22 0.08 -0.55 8.46 8.21 2danA4 SER 3 HA -0.00 0.19 0.64 -0.75 4.49 4.57 2danA4 SER 3 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 2danA4 SER 3 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 2danA4 GLY 4 H -0.00 0.27 -0.77 -0.55 8.43 7.38 2danA4 GLY 4 HA2 -0.00 0.17 0.65 -0.51 4.01 4.33 2danA4 GLY 4 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 2danA4 SER 5 H -0.00 0.30 -0.59 -0.55 8.46 7.62 2danA4 SER 5 HA -0.00 0.19 0.85 -0.75 4.49 4.78 2danA4 SER 5 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2danA4 SER 5 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2danA4 SER 6 H -0.00 0.24 -0.07 -0.55 8.46 8.08 2danA4 SER 6 HA -0.00 0.09 0.62 -0.75 4.49 4.45 2danA4 SER 6 HB2 -0.00 -0.00 -0.00 -0.04 3.95 3.90 2danA4 SER 6 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 2danA4 GLY 7 H -0.00 0.12 0.17 -0.55 8.43 8.18 2danA4 GLY 7 HA2 -0.00 0.12 0.59 -0.51 4.01 4.21 2danA4 GLY 7 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2danA4 LEU 8 H -0.00 0.20 0.10 -0.55 8.37 8.13 2danA4 LEU 8 HA -0.00 0.21 0.88 -0.75 4.35 4.69 2danA4 LEU 8 HB2 -0.00 0.02 0.16 -0.04 1.64 1.78 2danA4 LEU 8 HB3 -0.01 0.01 0.20 -0.04 1.64 1.81 2danA4 LEU 8 HG -0.00 0.05 -0.28 -0.04 1.64 1.37 2danA4 LEU 8 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2danA4 LEU 8 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2danA4 GLU 9 H -0.00 0.16 -0.37 -0.55 8.60 7.84 2danA4 GLU 9 HA -0.01 0.19 0.52 -0.75 4.29 4.25 2danA4 GLU 9 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 2danA4 GLU 9 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 2danA4 GLU 9 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.09 2danA4 GLU 9 HG3 -0.00 0.03 -0.00 -0.04 2.34 2.32 2danA4 ALA 10 H -0.01 0.07 -0.94 -0.55 8.40 6.97 2danA4 ALA 10 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 2danA4 ALA 10 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 2danA4 VAL 11 H -0.01 0.12 0.26 -0.55 8.24 8.06 2danA4 VAL 11 HA -0.01 0.14 0.97 -0.75 4.13 4.48 2danA4 VAL 11 HB -0.01 0.07 0.03 -0.04 2.12 2.17 2danA4 VAL 11 HG13 -0.01 -0.04 0.15 -0.04 0.97 1.03 2danA4 VAL 11 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 2danA4 ALA 12 H -0.02 0.21 0.14 -0.55 8.40 8.19 2danA4 ALA 12 HA -0.02 0.17 0.94 -0.75 4.34 4.68 2danA4 ALA 12 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2danA4 PRO 13 HA -0.02 0.07 0.38 -0.51 4.44 4.36 2danA4 PRO 13 HB2 -0.04 0.05 0.18 -0.04 2.28 2.43 2danA4 PRO 13 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2danA4 PRO 13 HG2 -0.03 0.05 -0.05 -0.04 2.03 1.94 2danA4 PRO 13 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 2danA4 PRO 13 HD2 -0.02 0.07 0.18 -0.04 3.68 3.86 2danA4 PRO 13 HD3 -0.02 0.17 0.19 -0.04 3.65 3.95 2danA4 GLU 14 H -0.04 0.12 0.18 -0.55 8.60 8.31 2danA4 GLU 14 HA -0.07 0.23 0.94 -0.75 4.29 4.63 2danA4 GLU 14 HB2 -0.04 -0.02 0.00 -0.04 2.09 1.99 2danA4 GLU 14 HB3 -0.07 -0.01 -0.03 -0.04 1.99 1.84 2danA4 GLU 14 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 2danA4 GLU 14 HG3 -0.06 0.06 0.04 -0.04 2.34 2.34 2danA4 ARG 15 H -0.13 0.26 0.17 -0.55 8.46 8.20 2danA4 ARG 15 HA -0.27 0.13 0.63 -0.75 4.34 4.07 2danA4 ARG 15 HB2 -0.20 0.05 -0.01 -0.04 1.90 1.70 2danA4 ARG 15 HB3 -0.15 0.06 0.01 -0.04 1.80 1.68 2danA4 ARG 15 HG2 -0.10 -0.12 -0.34 -0.04 1.67 1.07 2danA4 ARG 15 HG3 -0.11 0.01 -0.04 -0.04 1.67 1.49 2danA4 ARG 15 HD2 -0.06 -0.00 -0.12 -0.04 3.22 2.99 2danA4 ARG 15 HD3 -0.07 -0.04 -0.08 -0.04 3.22 2.98 2danA4 PRO 16 HA -0.52 0.12 0.36 -0.51 4.44 3.89 2danA4 PRO 16 HB2 -1.37 -0.13 0.03 -0.04 2.28 0.77 2danA4 PRO 16 HB3 -2.48 0.08 0.01 -0.04 2.02 -0.41 2danA4 PRO 16 HG2 -0.89 0.00 -0.22 -0.04 2.03 0.88 2danA4 PRO 16 HG3 -3.51 0.04 -0.17 -0.04 2.03 -1.65 2danA4 PRO 16 HD2 -0.53 0.26 0.21 -0.04 3.68 3.58 2danA4 PRO 16 HD3 -0.82 0.13 0.09 -0.04 3.65 3.01 2danA4 ARG 17 H -0.28 0.22 0.09 -0.55 8.46 7.94 2danA4 ARG 17 HA -0.11 0.11 0.48 -0.75 4.34 4.08 2danA4 ARG 17 HB2 -0.11 0.08 -0.32 -0.04 1.90 1.51 2danA4 ARG 17 HB3 -0.07 0.05 -0.07 -0.04 1.80 1.67 2danA4 ARG 17 HG2 -0.05 0.05 -0.10 -0.04 1.67 1.53 2danA4 ARG 17 HG3 -0.05 -0.30 -0.34 -0.04 1.67 0.94 2danA4 ARG 17 HD2 -0.06 -0.31 -0.72 -0.04 3.22 2.09 2danA4 ARG 17 HD3 -0.09 0.15 -0.13 -0.04 3.22 3.11 2danA4 CYS 18 H -0.02 0.54 0.10 -0.55 8.50 8.57 2danA4 CYS 18 HA -0.07 0.14 0.21 -0.75 4.58 4.10 2danA4 CYS 18 HB2 0.06 0.29 0.24 -0.04 2.97 3.52 2danA4 CYS 18 HB3 0.05 -0.31 0.22 -0.04 2.97 2.89 2danA4 ALA 19 H -0.30 0.11 0.32 -0.55 8.40 7.99 2danA4 ALA 19 HA -0.24 0.32 0.88 -0.75 4.34 4.55 2danA4 ALA 19 HB3 -0.55 0.03 0.14 -0.04 1.41 0.98 2danA4 TYR 20 H 0.14 -0.29 0.05 -0.55 8.29 7.64 2danA4 TYR 20 HA 0.05 0.36 0.95 -0.75 4.56 5.18 2danA4 TYR 20 HB2 0.24 0.08 0.03 -0.04 3.06 3.37 2danA4 TYR 20 HB3 0.17 -0.22 0.14 -0.04 2.98 3.03 2danA4 TYR 20 HD2 0.12 -0.04 -0.19 -0.04 7.15 6.99 2danA4 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA4 CYS 21 H 0.21 -0.27 0.14 -0.55 8.50 8.03 2danA4 CYS 21 HA -0.02 0.36 0.87 -0.75 4.58 5.04 2danA4 CYS 21 HB2 0.11 0.14 0.07 -0.04 2.97 3.25 2danA4 CYS 21 HB3 0.35 -0.01 -0.03 -0.04 2.97 3.24 2danA4 SER 22 H 0.02 -0.27 -0.16 -0.55 8.46 7.50 2danA4 SER 22 HA -0.03 0.29 0.23 -0.75 4.49 4.22 2danA4 SER 22 HB2 -0.02 0.23 0.02 -0.04 3.95 4.14 2danA4 SER 22 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 2danA4 ALA 23 H 0.03 -0.21 -0.04 -0.55 8.40 7.63 2danA4 ALA 23 HA -0.01 0.34 0.89 -0.75 4.34 4.81 2danA4 ALA 23 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2danA4 GLU 24 H -0.02 0.18 0.11 -0.55 8.60 8.32 2danA4 GLU 24 HA -0.09 0.26 0.34 -0.75 4.29 4.04 2danA4 GLU 24 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.10 2danA4 GLU 24 HB3 -0.05 0.06 -0.04 -0.04 1.99 1.92 2danA4 GLU 24 HG2 -0.08 0.10 0.00 -0.04 2.34 2.32 2danA4 GLU 24 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.30 2danA4 ALA 25 H -0.14 0.27 -0.19 -0.55 8.40 7.79 2danA4 ALA 25 HA 0.07 0.05 0.56 -0.75 4.34 4.27 2danA4 ALA 25 HB3 0.12 -0.04 -0.34 -0.04 1.41 1.11 2danA4 SER 26 H 0.19 0.03 0.12 -0.55 8.46 8.26 2danA4 SER 26 HA 0.07 0.25 0.87 -0.75 4.49 4.92 2danA4 SER 26 HB2 0.06 0.02 -0.10 -0.04 3.95 3.88 2danA4 SER 26 HB3 0.11 -0.00 -0.01 -0.04 3.93 3.98 2danA4 LYS 27 H 0.28 -0.02 0.19 -0.55 8.42 8.32 2danA4 LYS 27 HA 0.20 0.25 0.95 -0.75 4.32 4.96 2danA4 LYS 27 HB2 0.12 -0.02 0.04 -0.04 1.87 1.97 2danA4 LYS 27 HB3 0.06 0.06 0.06 -0.04 1.79 1.93 2danA4 LYS 27 HG2 0.11 -0.07 -0.13 -0.04 1.46 1.33 2danA4 LYS 27 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.45 2danA4 LYS 27 HD2 0.12 0.18 -0.08 -0.04 1.69 1.87 2danA4 LYS 27 HD3 0.07 0.01 -0.08 -0.04 1.68 1.64 2danA4 LYS 27 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 2danA4 LYS 27 HE3 0.04 0.04 0.02 -0.04 2.99 3.06 2danA4 ARG 28 H -0.13 0.19 0.13 -0.55 8.46 8.10 2danA4 ARG 28 HA -0.37 0.20 0.98 -0.75 4.34 4.40 2danA4 ARG 28 HB2 -0.51 0.01 0.03 -0.04 1.90 1.39 2danA4 ARG 28 HB3 -0.54 -0.14 0.04 -0.04 1.80 1.12 2danA4 ARG 28 HG2 -2.88 0.07 -0.12 -0.04 1.67 -1.30 2danA4 ARG 28 HG3 -2.94 -0.04 -0.22 -0.04 1.67 -1.56 2danA4 ARG 28 HD2 -0.86 -0.02 -0.32 -0.04 3.22 1.97 2danA4 ARG 28 HD3 -1.32 -0.04 -0.18 -0.04 3.22 1.65 2danA4 CYS 29 H -0.11 0.33 0.12 -0.55 8.50 8.28 2danA4 CYS 29 HA 0.05 0.10 0.41 -0.75 4.58 4.38 2danA4 CYS 29 HB2 0.20 0.12 0.14 -0.04 2.97 3.39 2danA4 CYS 29 HB3 0.16 -0.32 0.30 -0.04 2.97 3.07 2danA4 SER 30 H -0.01 0.19 0.23 -0.55 8.46 8.32 2danA4 SER 30 HA -0.02 0.17 0.39 -0.75 4.49 4.27 2danA4 SER 30 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.92 2danA4 SER 30 HB3 -0.02 0.07 0.14 -0.04 3.93 4.08 2danA4 ARG 31 H 0.06 -0.22 -0.73 -0.55 8.46 7.02 2danA4 ARG 31 HA 0.03 0.28 0.70 -0.75 4.34 4.60 2danA4 ARG 31 HB2 0.22 -0.18 0.07 -0.04 1.90 1.96 2danA4 ARG 31 HB3 0.15 0.12 -0.01 -0.04 1.80 2.01 2danA4 ARG 31 HG2 -0.02 0.10 -0.11 -0.04 1.67 1.61 2danA4 ARG 31 HG3 -0.01 -0.11 -0.03 -0.04 1.67 1.48 2danA4 ARG 31 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.12 2danA4 ARG 31 HD3 0.20 0.08 -0.03 -0.04 3.22 3.42 2danA4 CYS 32 H 0.11 -0.21 0.05 -0.55 8.50 7.91 2danA4 CYS 32 HA 0.03 0.34 0.85 -0.75 4.58 5.05 2danA4 CYS 32 HB2 0.04 0.11 0.07 -0.04 2.97 3.15 2danA4 CYS 32 HB3 0.05 -0.10 0.04 -0.04 2.97 2.92 2danA4 GLN 33 H 0.04 -0.05 0.22 -0.55 8.47 8.13 2danA4 GLN 33 HA -0.14 -0.04 0.30 -0.75 4.36 3.73 2danA4 GLN 33 HB2 -0.05 0.21 0.11 -0.04 2.15 2.38 2danA4 GLN 33 HB3 -0.12 -0.05 0.11 -0.04 2.02 1.92 2danA4 GLN 33 HG2 -0.04 -0.01 -0.15 -0.04 2.40 2.16 2danA4 GLN 33 HG3 -0.04 0.14 -0.14 -0.04 2.39 2.31 2danA4 GLN 33 HE21 -0.00 0.00 -0.20 -0.04 6.97 6.73 2danA4 GLN 33 HE22 -0.02 -0.02 -0.17 -0.04 7.69 7.43 2danA4 ASN 34 H 0.02 -0.13 -0.17 -0.55 8.53 7.70 2danA4 ASN 34 HA -0.07 0.30 0.85 -0.75 4.76 5.09 2danA4 ASN 34 HB2 0.07 -0.13 -0.05 -0.04 2.88 2.74 2danA4 ASN 34 HB3 0.05 0.04 0.09 -0.04 2.79 2.92 2danA4 ASN 34 HD21 -0.00 -0.05 -0.73 -0.04 7.03 6.21 2danA4 ASN 34 HD22 0.00 0.01 -0.10 -0.04 7.74 7.61 2danA4 GLU 35 H -0.12 -0.14 0.07 -0.55 8.60 7.87 2danA4 GLU 35 HA -0.10 0.34 0.91 -0.75 4.29 4.68 2danA4 GLU 35 HB2 -0.00 0.05 -0.08 -0.04 2.09 2.02 2danA4 GLU 35 HB3 -0.07 -0.14 0.01 -0.04 1.99 1.75 2danA4 GLU 35 HG2 -0.33 0.01 0.03 -0.04 2.34 2.00 2danA4 GLU 35 HG3 -0.78 0.07 0.10 -0.04 2.34 1.69 2danA4 TRP 36 H -0.22 0.26 0.18 -0.55 7.97 7.64 2danA4 TRP 36 HA -0.05 0.28 0.95 -0.75 4.62 5.05 2danA4 TRP 36 HB2 -0.17 0.23 0.04 -0.04 3.23 3.29 2danA4 TRP 36 HB3 -0.10 -0.11 -0.20 -0.04 3.23 2.78 2danA4 TRP 36 HD1 -0.06 0.04 -0.14 -0.04 7.22 7.02 2danA4 TRP 36 HE1 -0.01 0.07 -0.15 -0.04 10.20 10.07 2danA4 TRP 36 HE3 0.00 -0.05 -0.46 -0.04 7.59 7.05 2danA4 TRP 36 HZ2 0.00 0.03 -0.11 -0.04 7.44 7.33 2danA4 TRP 36 HZ3 0.01 0.24 -0.74 -0.04 7.13 6.60 2danA4 TRP 36 HH2 0.01 0.05 -0.11 -0.04 7.19 7.09 2danA4 TYR 37 H 0.35 0.61 0.13 -0.55 8.29 8.83 2danA4 TYR 37 HA 0.11 -0.17 0.73 -0.75 4.56 4.48 2danA4 TYR 37 HB2 0.05 0.09 -0.08 -0.04 3.06 3.08 2danA4 TYR 37 HB3 0.05 0.01 0.05 -0.04 2.98 3.05 2danA4 TYR 37 HD2 0.03 -0.12 -0.26 -0.04 7.15 6.76 2danA4 TYR 37 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.58 2danA4 CYS 38 H 0.15 0.02 0.15 -0.55 8.50 8.27 2danA4 CYS 38 HA 0.10 0.08 0.48 -0.75 4.58 4.49 2danA4 CYS 38 HB2 0.05 0.19 0.01 -0.04 2.97 3.18 2danA4 CYS 38 HB3 0.07 0.01 -0.08 -0.04 2.97 2.92 2danA4 CYS 39 H 0.13 -0.04 -0.14 -0.55 8.50 7.90 2danA4 CYS 39 HA 0.05 0.32 0.80 -0.75 4.58 4.99 2danA4 CYS 39 HB2 0.03 -0.09 -0.00 -0.04 2.97 2.86 2danA4 CYS 39 HB3 -0.00 -0.09 0.06 -0.04 2.97 2.90 2danA4 ARG 40 H -0.01 0.26 0.12 -0.55 8.46 8.29 2danA4 ARG 40 HA -0.06 0.11 0.36 -0.75 4.34 3.99 2danA4 ARG 40 HB2 -0.04 0.09 0.10 -0.04 1.90 2.01 2danA4 ARG 40 HB3 -0.05 -0.02 0.13 -0.04 1.80 1.82 2danA4 ARG 40 HG2 -0.08 0.07 -0.05 -0.04 1.67 1.57 2danA4 ARG 40 HG3 -0.11 -0.02 -0.29 -0.04 1.67 1.21 2danA4 ARG 40 HD2 -0.11 -0.07 -0.00 -0.04 3.22 3.00 2danA4 ARG 40 HD3 -0.07 0.05 -0.01 -0.04 3.22 3.15 2danA4 GLU 41 H -0.06 0.13 -0.09 -0.55 8.60 8.04 2danA4 GLU 41 HA -0.11 0.14 0.32 -0.75 4.29 3.89 2danA4 GLU 41 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 2danA4 GLU 41 HB3 -0.12 -0.03 -0.00 -0.04 1.99 1.79 2danA4 GLU 41 HG2 -0.13 0.00 -0.05 -0.04 2.34 2.12 2danA4 GLU 41 HG3 -0.08 0.05 0.03 -0.04 2.34 2.30 2danA4 CYS 42 H -0.09 0.08 -0.35 -0.55 8.50 7.60 2danA4 CYS 42 HA -0.46 0.10 0.42 -0.75 4.58 3.88 2danA4 CYS 42 HB2 0.12 0.12 0.16 -0.04 2.97 3.34 2danA4 CYS 42 HB3 0.32 -0.10 0.07 -0.04 2.97 3.22 2danA4 GLN 43 H -0.17 0.40 -0.13 -0.55 8.47 8.03 2danA4 GLN 43 HA -1.86 -0.02 0.32 -0.75 4.36 2.04 2danA4 GLN 43 HB2 -0.67 -0.04 0.03 -0.04 2.15 1.43 2danA4 GLN 43 HB3 -0.33 0.19 0.08 -0.04 2.02 1.92 2danA4 GLN 43 HG2 -0.33 0.05 -0.00 -0.04 2.40 2.07 2danA4 GLN 43 HG3 -0.84 -0.06 0.01 -0.04 2.39 1.45 2danA4 GLN 43 HE21 -0.06 0.02 -0.07 -0.04 6.97 6.81 2danA4 GLN 43 HE22 -0.12 0.04 -0.10 -0.04 7.69 7.47 2danA4 VAL 44 H -0.17 0.30 -0.86 -0.55 8.24 6.96 2danA4 VAL 44 HA -0.11 0.11 0.78 -0.75 4.13 4.16 2danA4 VAL 44 HB -0.11 0.14 0.14 -0.04 2.12 2.24 2danA4 VAL 44 HG13 -0.12 -0.01 -0.01 -0.04 0.97 0.80 2danA4 VAL 44 HG23 -0.18 -0.02 -0.12 -0.04 0.95 0.59 2danA4 LYS 45 H -0.09 0.40 0.21 -0.55 8.42 8.39 2danA4 LYS 45 HA 0.08 0.11 0.54 -0.75 4.32 4.30 2danA4 LYS 45 HB2 -0.33 -0.06 0.22 -0.04 1.87 1.66 2danA4 LYS 45 HB3 0.22 0.04 0.06 -0.04 1.79 2.07 2danA4 LYS 45 HG2 -0.09 0.03 0.02 -0.04 1.46 1.38 2danA4 LYS 45 HG3 -0.26 0.20 -0.01 -0.04 1.46 1.35 2danA4 LYS 45 HD2 -1.75 -0.09 -0.06 -0.04 1.69 -0.25 2danA4 LYS 45 HD3 -0.24 0.06 -0.02 -0.04 1.68 1.43 2danA4 LYS 45 HE2 -0.14 0.05 -0.06 -0.04 2.99 2.79 2danA4 LYS 45 HE3 -0.30 -0.17 -0.18 -0.04 2.99 2.29 2danA4 HIS 46 H 0.31 0.57 0.08 -0.55 8.41 8.83 2danA4 HIS 46 HA 0.25 0.16 0.48 -0.75 4.63 4.77 2danA4 HIS 46 HB2 0.41 0.00 -0.03 -0.04 3.26 3.61 2danA4 HIS 46 HB3 0.45 -0.03 -0.06 -0.04 3.20 3.52 2danA4 HIS 46 HD2 0.13 0.03 0.11 -0.04 6.97 7.19 2danA4 HIS 46 HE1 0.17 0.03 -0.05 -0.04 7.75 7.86 2danA4 TRP 47 H 0.32 0.15 -0.92 -0.55 7.97 6.96 2danA4 TRP 47 HA 0.07 -0.06 0.38 -0.75 4.62 4.24 2danA4 TRP 47 HB2 -0.03 0.11 0.21 -0.04 3.23 3.49 2danA4 TRP 47 HB3 -0.01 0.11 0.13 -0.04 3.23 3.42 2danA4 TRP 47 HD1 -0.02 0.04 -0.04 -0.04 7.22 7.16 2danA4 TRP 47 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.14 2danA4 TRP 47 HE3 0.14 0.06 0.09 -0.04 7.59 7.84 2danA4 TRP 47 HZ2 -0.03 0.08 -0.03 -0.04 7.44 7.42 2danA4 TRP 47 HZ3 0.15 -0.11 -0.01 -0.04 7.13 7.11 2danA4 TRP 47 HH2 -0.03 0.02 -0.04 -0.04 7.19 7.10 2danA4 GLU 48 H 0.17 0.29 -0.18 -0.55 8.60 8.34 2danA4 GLU 48 HA -0.16 0.03 0.30 -0.75 4.29 3.70 2danA4 GLU 48 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 2danA4 GLU 48 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2danA4 GLU 48 HG2 -0.05 0.03 -0.11 -0.04 2.34 2.17 2danA4 GLU 48 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.33 2danA4 LYS 49 H -0.23 0.33 -0.70 -0.55 8.42 7.27 2danA4 LYS 49 HA -0.18 0.13 0.79 -0.75 4.32 4.30 2danA4 LYS 49 HB2 -0.93 0.07 0.15 -0.04 1.87 1.12 2danA4 LYS 49 HB3 -0.11 -0.03 0.08 -0.04 1.79 1.69 2danA4 LYS 49 HG2 -0.01 0.01 0.00 -0.04 1.46 1.41 2danA4 LYS 49 HG3 -0.06 -0.09 -0.11 -0.04 1.46 1.15 2danA4 LYS 49 HD2 0.18 -0.04 0.07 -0.04 1.69 1.87 2danA4 LYS 49 HD3 0.28 0.02 0.05 -0.04 1.68 1.98 2danA4 LYS 49 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2danA4 LYS 49 HE3 0.12 -0.01 0.01 -0.04 2.99 3.06 2danA4 HIS 50 H -0.40 0.54 0.23 -0.55 8.41 8.23 2danA4 HIS 50 HA -0.08 0.07 0.53 -0.75 4.63 4.39 2danA4 HIS 50 HB2 0.32 -0.01 -0.01 -0.04 3.26 3.52 2danA4 HIS 50 HB3 0.05 -0.06 0.14 -0.04 3.20 3.29 2danA4 HIS 50 HD2 0.61 0.04 -0.02 -0.04 6.97 7.55 2danA4 HIS 50 HE1 0.12 0.03 -0.14 -0.04 7.75 7.72 2danA4 GLY 51 H -1.06 0.39 0.16 -0.55 8.43 7.37 2danA4 GLY 51 HA2 -1.50 -0.08 0.28 -0.51 4.01 2.21 2danA4 GLY 51 HA3 -1.63 0.06 0.19 -0.51 4.01 2.12 2danA4 LYS 52 H -0.44 0.12 -1.07 -0.55 8.42 6.47 2danA4 LYS 52 HA -0.22 -0.01 0.33 -0.75 4.32 3.68 2danA4 LYS 52 HB2 -0.16 0.19 0.14 -0.04 1.87 2.00 2danA4 LYS 52 HB3 -0.12 -0.06 0.03 -0.04 1.79 1.60 2danA4 LYS 52 HG2 -0.18 -0.07 0.03 -0.04 1.46 1.20 2danA4 LYS 52 HG3 -0.20 0.14 0.08 -0.04 1.46 1.44 2danA4 LYS 52 HD2 -0.08 -0.02 0.08 -0.04 1.69 1.63 2danA4 LYS 52 HD3 -0.08 -0.06 0.05 -0.04 1.68 1.54 2danA4 LYS 52 HE2 -0.09 -0.03 0.07 -0.04 2.99 2.91 2danA4 LYS 52 HE3 -0.10 0.05 0.14 -0.04 2.99 3.04 2danA4 THR 53 H -0.23 0.44 0.08 -0.55 8.28 8.02 2danA4 THR 53 HA -0.10 0.18 0.78 -0.75 4.39 4.49 2danA4 THR 53 HB -0.04 -0.04 0.10 -0.04 4.32 4.31 2danA4 THR 53 HG23 -0.03 -0.03 -0.00 -0.04 1.22 1.12 2danA4 CYS 54 H -0.47 0.41 -0.28 -0.55 8.50 7.61 2danA4 CYS 54 HA -0.35 -0.18 0.22 -0.75 4.58 3.52 2danA4 CYS 54 HB2 -0.89 -0.10 -0.32 -0.04 2.97 1.62 2danA4 CYS 54 HB3 -0.37 0.22 -0.07 -0.04 2.97 2.71 2danA4 SER 55 H 0.01 -0.14 0.01 -0.55 8.46 7.79 2danA4 SER 55 HA 0.02 -0.01 0.16 -0.75 4.49 3.92 2danA4 SER 55 HB2 0.03 -0.19 -0.29 -0.04 3.95 3.47 2danA4 SER 55 HB3 -0.01 0.22 0.13 -0.04 3.93 4.23 2danA4 GLY 56 H -0.01 -0.20 -0.18 -0.55 8.43 7.49 2danA4 GLY 56 HA2 -0.02 0.18 0.35 -0.51 4.01 4.01 2danA4 GLY 56 HA3 -0.00 -0.06 0.37 -0.51 4.01 3.81 2danA4 PRO 57 HA 0.00 0.10 0.38 -0.51 4.44 4.41 2danA4 PRO 57 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 2danA4 PRO 57 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2danA4 PRO 57 HG2 0.01 0.08 -0.02 -0.04 2.03 2.05 2danA4 PRO 57 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2danA4 PRO 57 HD2 0.01 -0.02 0.17 -0.04 3.68 3.80 2danA4 PRO 57 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 2danA4 SER 58 H 0.01 -0.08 -0.77 -0.55 8.46 7.07 2danA4 SER 58 HA 0.01 0.02 0.50 -0.75 4.49 4.26 2danA4 SER 58 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 2danA4 SER 58 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.81 2danA4 SER 59 H 0.01 0.04 0.12 -0.55 8.46 8.08 2danA4 SER 59 HA 0.00 0.04 0.38 -0.75 4.49 4.15 2danA4 SER 59 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 2danA4 SER 59 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 2danA4 GLY 60 H 0.00 0.13 0.14 -0.55 8.43 8.16 2danA4 GLY 60 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 2danA4 GLY 60 HA3 0.01 0.20 0.76 -0.51 4.01 4.47