============================================================================= 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 13.188 8.972 0.653 -99.200 -91.000 TRP 36 1.040 4.336 -3.255 -1.049 -99.200 -91.000 TRP6 36 1.020 2.083 -2.828 -1.605 -99.200 -91.000 TYR 37 0.840 9.029 2.798 -3.760 -99.200 -91.000 HIS 46 0.900 14.746 2.020 -2.871 -99.200 -91.000 TRP 47 1.040 14.609 5.164 -10.986 -99.200 -91.000 TRP6 47 1.020 13.063 3.468 -11.532 -99.200 -91.000 HIS 50 0.900 11.843 -0.403 -7.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA19 GLY 1 HA2 0.00 -0.07 0.21 -0.51 4.01 3.64 2danA19 GLY 1 HA3 0.00 -0.01 0.22 -0.51 4.01 3.71 2danA19 SER 2 H 0.00 0.15 0.02 -0.55 8.46 8.09 2danA19 SER 2 HA 0.00 0.22 0.84 -0.75 4.49 4.80 2danA19 SER 2 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 2danA19 SER 2 HB3 0.00 0.01 0.21 -0.04 3.93 4.12 2danA19 SER 3 H 0.00 0.07 -0.36 -0.55 8.46 7.63 2danA19 SER 3 HA 0.00 0.21 0.84 -0.75 4.49 4.79 2danA19 SER 3 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.87 2danA19 SER 3 HB3 0.00 -0.03 0.07 -0.04 3.93 3.92 2danA19 GLY 4 H 0.00 -0.01 0.04 -0.55 8.43 7.92 2danA19 GLY 4 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 2danA19 GLY 4 HA3 0.00 0.15 0.60 -0.51 4.01 4.26 2danA19 SER 5 H 0.00 0.22 0.21 -0.55 8.46 8.35 2danA19 SER 5 HA 0.00 0.14 0.88 -0.75 4.49 4.75 2danA19 SER 5 HB2 0.00 0.02 0.07 -0.04 3.95 3.99 2danA19 SER 5 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 2danA19 SER 6 H 0.00 0.06 0.11 -0.55 8.46 8.08 2danA19 SER 6 HA 0.00 0.10 0.31 -0.75 4.49 4.14 2danA19 SER 6 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2danA19 SER 6 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2danA19 GLY 7 H -0.00 0.13 0.08 -0.55 8.43 8.09 2danA19 GLY 7 HA2 -0.00 0.23 0.86 -0.51 4.01 4.59 2danA19 GLY 7 HA3 -0.00 0.05 0.37 -0.51 4.01 3.91 2danA19 LEU 8 H -0.00 0.28 -0.12 -0.55 8.37 7.98 2danA19 LEU 8 HA -0.00 0.08 0.55 -0.75 4.35 4.23 2danA19 LEU 8 HB2 -0.00 0.03 0.17 -0.04 1.64 1.79 2danA19 LEU 8 HB3 -0.00 0.01 0.08 -0.04 1.64 1.68 2danA19 LEU 8 HG -0.00 -0.00 -0.09 -0.04 1.64 1.50 2danA19 LEU 8 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2danA19 LEU 8 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2danA19 GLU 9 H -0.00 0.50 0.15 -0.55 8.60 8.70 2danA19 GLU 9 HA -0.00 0.01 0.43 -0.75 4.29 3.97 2danA19 GLU 9 HB2 -0.00 0.17 -0.07 -0.04 2.09 2.15 2danA19 GLU 9 HB3 -0.00 -0.02 -0.29 -0.04 1.99 1.64 2danA19 GLU 9 HG2 -0.00 0.11 -0.30 -0.04 2.34 2.11 2danA19 GLU 9 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2danA19 ALA 10 H -0.00 0.12 0.09 -0.55 8.40 8.05 2danA19 ALA 10 HA -0.01 0.00 0.36 -0.75 4.34 3.95 2danA19 ALA 10 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2danA19 VAL 11 H -0.01 0.14 0.32 -0.55 8.24 8.14 2danA19 VAL 11 HA -0.01 0.14 0.98 -0.75 4.13 4.49 2danA19 VAL 11 HB -0.00 0.07 0.04 -0.04 2.12 2.18 2danA19 VAL 11 HG13 -0.01 -0.03 0.20 -0.04 0.97 1.09 2danA19 VAL 11 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.80 2danA19 ALA 12 H -0.01 0.22 0.14 -0.55 8.40 8.20 2danA19 ALA 12 HA -0.01 0.19 0.98 -0.75 4.34 4.73 2danA19 ALA 12 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 2danA19 PRO 13 HA -0.02 0.08 0.42 -0.51 4.44 4.40 2danA19 PRO 13 HB2 -0.03 0.07 0.07 -0.04 2.28 2.34 2danA19 PRO 13 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2danA19 PRO 13 HG2 -0.03 0.02 -0.01 -0.04 2.03 1.98 2danA19 PRO 13 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2danA19 PRO 13 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 2danA19 PRO 13 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 2danA19 GLU 14 H -0.05 0.20 0.21 -0.55 8.60 8.42 2danA19 GLU 14 HA -0.07 0.16 0.76 -0.75 4.29 4.39 2danA19 GLU 14 HB2 -0.08 -0.00 0.01 -0.04 2.09 1.97 2danA19 GLU 14 HB3 -0.05 0.10 -0.05 -0.04 1.99 1.95 2danA19 GLU 14 HG2 -0.04 -0.10 0.03 -0.04 2.34 2.18 2danA19 GLU 14 HG3 -0.06 -0.00 -0.08 -0.04 2.34 2.16 2danA19 ARG 15 H -0.13 0.25 0.18 -0.55 8.46 8.21 2danA19 ARG 15 HA -0.27 0.14 0.68 -0.75 4.34 4.14 2danA19 ARG 15 HB2 -0.20 0.06 0.00 -0.04 1.90 1.72 2danA19 ARG 15 HB3 -0.15 0.06 0.03 -0.04 1.80 1.70 2danA19 ARG 15 HG2 -0.10 -0.15 -0.29 -0.04 1.67 1.10 2danA19 ARG 15 HG3 -0.11 0.02 -0.00 -0.04 1.67 1.54 2danA19 ARG 15 HD2 -0.06 -0.01 -0.08 -0.04 3.22 3.02 2danA19 ARG 15 HD3 -0.07 -0.04 -0.05 -0.04 3.22 3.02 2danA19 PRO 16 HA -0.56 0.13 0.35 -0.51 4.44 3.86 2danA19 PRO 16 HB2 -1.39 -0.14 0.02 -0.04 2.28 0.72 2danA19 PRO 16 HB3 -2.72 0.08 0.00 -0.04 2.02 -0.65 2danA19 PRO 16 HG2 -0.81 -0.03 -0.25 -0.04 2.03 0.90 2danA19 PRO 16 HG3 -3.25 0.04 -0.20 -0.04 2.03 -1.42 2danA19 PRO 16 HD2 -0.50 0.27 0.21 -0.04 3.68 3.62 2danA19 PRO 16 HD3 -0.81 0.14 0.09 -0.04 3.65 3.02 2danA19 ARG 17 H -0.30 0.21 0.08 -0.55 8.46 7.91 2danA19 ARG 17 HA -0.10 0.10 0.47 -0.75 4.34 4.05 2danA19 ARG 17 HB2 -0.11 0.06 -0.30 -0.04 1.90 1.51 2danA19 ARG 17 HB3 -0.07 0.04 -0.05 -0.04 1.80 1.68 2danA19 ARG 17 HG2 -0.06 0.03 -0.06 -0.04 1.67 1.54 2danA19 ARG 17 HG3 -0.05 -0.29 -0.29 -0.04 1.67 0.99 2danA19 ARG 17 HD2 -0.06 -0.34 -0.77 -0.04 3.22 2.01 2danA19 ARG 17 HD3 -0.09 0.15 -0.10 -0.04 3.22 3.15 2danA19 CYS 18 H -0.02 0.62 0.02 -0.55 8.50 8.57 2danA19 CYS 18 HA -0.05 0.11 0.17 -0.75 4.58 4.05 2danA19 CYS 18 HB2 0.06 0.30 0.23 -0.04 2.97 3.53 2danA19 CYS 18 HB3 0.05 -0.33 0.21 -0.04 2.97 2.86 2danA19 ALA 19 H -0.29 0.10 0.33 -0.55 8.40 7.99 2danA19 ALA 19 HA -0.25 0.32 0.88 -0.75 4.34 4.54 2danA19 ALA 19 HB3 -0.50 0.04 0.15 -0.04 1.41 1.06 2danA19 TYR 20 H 0.14 -0.29 0.04 -0.55 8.29 7.63 2danA19 TYR 20 HA 0.04 0.36 0.96 -0.75 4.56 5.16 2danA19 TYR 20 HB2 0.24 0.08 0.04 -0.04 3.06 3.38 2danA19 TYR 20 HB3 0.17 -0.22 0.14 -0.04 2.98 3.04 2danA19 TYR 20 HD2 0.12 -0.04 -0.17 -0.04 7.15 7.02 2danA19 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA19 CYS 21 H 0.20 -0.26 0.15 -0.55 8.50 8.04 2danA19 CYS 21 HA -0.05 0.37 0.87 -0.75 4.58 5.02 2danA19 CYS 21 HB2 0.10 0.14 0.09 -0.04 2.97 3.25 2danA19 CYS 21 HB3 0.33 0.00 -0.02 -0.04 2.97 3.25 2danA19 SER 22 H 0.02 -0.25 -0.17 -0.55 8.46 7.51 2danA19 SER 22 HA -0.04 0.31 0.21 -0.75 4.49 4.22 2danA19 SER 22 HB2 -0.03 0.24 -0.06 -0.04 3.95 4.06 2danA19 SER 22 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 2danA19 ALA 23 H 0.03 -0.22 -0.16 -0.55 8.40 7.50 2danA19 ALA 23 HA -0.01 0.31 0.78 -0.75 4.34 4.67 2danA19 ALA 23 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 2danA19 GLU 24 H -0.02 0.17 0.12 -0.55 8.60 8.33 2danA19 GLU 24 HA -0.09 0.27 0.34 -0.75 4.29 4.06 2danA19 GLU 24 HB2 -0.03 -0.08 0.15 -0.04 2.09 2.10 2danA19 GLU 24 HB3 -0.05 0.07 -0.04 -0.04 1.99 1.93 2danA19 GLU 24 HG2 -0.08 0.10 0.02 -0.04 2.34 2.33 2danA19 GLU 24 HG3 -0.06 -0.01 0.09 -0.04 2.34 2.32 2danA19 ALA 25 H -0.14 0.24 -0.24 -0.55 8.40 7.72 2danA19 ALA 25 HA 0.07 0.04 0.50 -0.75 4.34 4.19 2danA19 ALA 25 HB3 0.14 -0.04 -0.33 -0.04 1.41 1.13 2danA19 SER 26 H 0.19 0.05 0.11 -0.55 8.46 8.26 2danA19 SER 26 HA 0.05 0.25 0.88 -0.75 4.49 4.92 2danA19 SER 26 HB2 0.09 -0.00 0.08 -0.04 3.95 4.07 2danA19 SER 26 HB3 0.10 0.01 -0.01 -0.04 3.93 3.98 2danA19 LYS 27 H 0.29 0.01 0.19 -0.55 8.42 8.35 2danA19 LYS 27 HA 0.23 0.25 0.96 -0.75 4.32 5.00 2danA19 LYS 27 HB2 0.12 -0.03 0.05 -0.04 1.87 1.97 2danA19 LYS 27 HB3 0.07 0.08 0.05 -0.04 1.79 1.95 2danA19 LYS 27 HG2 0.12 -0.09 -0.25 -0.04 1.46 1.19 2danA19 LYS 27 HG3 0.07 -0.01 -0.03 -0.04 1.46 1.45 2danA19 LYS 27 HD2 0.11 0.08 0.07 -0.04 1.69 1.91 2danA19 LYS 27 HD3 0.08 0.03 -0.08 -0.04 1.68 1.67 2danA19 LYS 27 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.97 2danA19 LYS 27 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2danA19 ARG 28 H -0.15 0.19 0.12 -0.55 8.46 8.07 2danA19 ARG 28 HA -0.34 0.16 0.96 -0.75 4.34 4.36 2danA19 ARG 28 HB2 -0.58 0.03 0.03 -0.04 1.90 1.34 2danA19 ARG 28 HB3 -0.54 -0.14 0.04 -0.04 1.80 1.12 2danA19 ARG 28 HG2 -2.67 0.02 -0.20 -0.04 1.67 -1.21 2danA19 ARG 28 HG3 -3.66 -0.03 -0.19 -0.04 1.67 -2.26 2danA19 ARG 28 HD2 -0.87 -0.07 -0.38 -0.04 3.22 1.85 2danA19 ARG 28 HD3 -1.39 -0.02 -0.21 -0.04 3.22 1.55 2danA19 CYS 29 H -0.10 0.41 0.19 -0.55 8.50 8.44 2danA19 CYS 29 HA 0.06 0.08 0.41 -0.75 4.58 4.39 2danA19 CYS 29 HB2 0.19 0.12 0.15 -0.04 2.97 3.40 2danA19 CYS 29 HB3 0.16 -0.30 0.32 -0.04 2.97 3.10 2danA19 SER 30 H 0.00 0.18 0.24 -0.55 8.46 8.35 2danA19 SER 30 HA -0.02 0.17 0.36 -0.75 4.49 4.25 2danA19 SER 30 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.95 2danA19 SER 30 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 2danA19 ARG 31 H 0.07 -0.21 -0.77 -0.55 8.46 7.00 2danA19 ARG 31 HA 0.04 0.23 0.65 -0.75 4.34 4.51 2danA19 ARG 31 HB2 0.21 -0.16 0.06 -0.04 1.90 1.97 2danA19 ARG 31 HB3 0.13 0.10 0.00 -0.04 1.80 2.00 2danA19 ARG 31 HG2 -0.00 0.10 -0.05 -0.04 1.67 1.68 2danA19 ARG 31 HG3 0.03 -0.15 -0.06 -0.04 1.67 1.45 2danA19 ARG 31 HD2 -0.16 0.00 -0.02 -0.04 3.22 3.00 2danA19 ARG 31 HD3 0.44 -0.06 -0.01 -0.04 3.22 3.56 2danA19 CYS 32 H 0.11 -0.20 0.05 -0.55 8.50 7.91 2danA19 CYS 32 HA 0.03 0.39 0.83 -0.75 4.58 5.07 2danA19 CYS 32 HB2 0.03 0.17 0.03 -0.04 2.97 3.16 2danA19 CYS 32 HB3 0.04 -0.13 0.03 -0.04 2.97 2.87 2danA19 GLN 33 H 0.04 -0.07 0.24 -0.55 8.47 8.13 2danA19 GLN 33 HA -0.14 -0.07 0.29 -0.75 4.36 3.69 2danA19 GLN 33 HB2 -0.05 0.26 0.20 -0.04 2.15 2.51 2danA19 GLN 33 HB3 -0.12 -0.07 0.11 -0.04 2.02 1.90 2danA19 GLN 33 HG2 -0.04 -0.02 -0.16 -0.04 2.40 2.14 2danA19 GLN 33 HG3 -0.04 0.10 -0.20 -0.04 2.39 2.21 2danA19 GLN 33 HE21 -0.00 0.04 -0.19 -0.04 6.97 6.77 2danA19 GLN 33 HE22 -0.02 -0.05 -0.15 -0.04 7.69 7.43 2danA19 ASN 34 H 0.02 -0.12 -0.06 -0.55 8.53 7.82 2danA19 ASN 34 HA -0.07 0.30 0.86 -0.75 4.76 5.10 2danA19 ASN 34 HB2 0.06 -0.13 -0.05 -0.04 2.88 2.72 2danA19 ASN 34 HB3 0.05 0.02 0.09 -0.04 2.79 2.91 2danA19 ASN 34 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2danA19 ASN 34 HD22 0.02 -0.04 0.05 -0.04 7.74 7.73 2danA19 GLU 35 H -0.13 -0.09 0.10 -0.55 8.60 7.94 2danA19 GLU 35 HA -0.10 0.32 0.86 -0.75 4.29 4.61 2danA19 GLU 35 HB2 0.05 0.09 -0.11 -0.04 2.09 2.07 2danA19 GLU 35 HB3 -0.09 -0.15 0.02 -0.04 1.99 1.73 2danA19 GLU 35 HG2 -0.27 -0.01 0.02 -0.04 2.34 2.04 2danA19 GLU 35 HG3 -0.84 0.09 0.06 -0.04 2.34 1.61 2danA19 TRP 36 H -0.18 0.27 0.17 -0.55 7.97 7.68 2danA19 TRP 36 HA -0.05 0.24 0.94 -0.75 4.62 4.99 2danA19 TRP 36 HB2 -0.17 0.26 0.04 -0.04 3.23 3.32 2danA19 TRP 36 HB3 -0.10 -0.11 -0.22 -0.04 3.23 2.76 2danA19 TRP 36 HD1 -0.06 0.05 -0.11 -0.04 7.22 7.06 2danA19 TRP 36 HE1 -0.01 0.08 -0.14 -0.04 10.20 10.09 2danA19 TRP 36 HE3 0.00 -0.07 -0.51 -0.04 7.59 6.97 2danA19 TRP 36 HZ2 0.00 0.05 -0.11 -0.04 7.44 7.34 2danA19 TRP 36 HZ3 0.01 0.20 -0.69 -0.04 7.13 6.61 2danA19 TRP 36 HH2 0.01 0.06 -0.11 -0.04 7.19 7.11 2danA19 TYR 37 H 0.35 0.58 0.13 -0.55 8.29 8.80 2danA19 TYR 37 HA 0.12 -0.18 0.74 -0.75 4.56 4.47 2danA19 TYR 37 HB2 0.06 0.11 -0.06 -0.04 3.06 3.13 2danA19 TYR 37 HB3 0.06 0.02 0.05 -0.04 2.98 3.07 2danA19 TYR 37 HD2 0.03 -0.11 -0.25 -0.04 7.15 6.77 2danA19 TYR 37 HE2 -0.11 -0.01 -0.14 -0.04 6.85 6.55 2danA19 CYS 38 H 0.16 0.02 0.15 -0.55 8.50 8.27 2danA19 CYS 38 HA 0.11 0.07 0.48 -0.75 4.58 4.49 2danA19 CYS 38 HB2 0.06 0.19 0.00 -0.04 2.97 3.18 2danA19 CYS 38 HB3 0.07 0.02 -0.09 -0.04 2.97 2.93 2danA19 CYS 39 H 0.14 -0.04 -0.12 -0.55 8.50 7.93 2danA19 CYS 39 HA 0.05 0.32 0.81 -0.75 4.58 5.01 2danA19 CYS 39 HB2 0.03 -0.09 0.00 -0.04 2.97 2.87 2danA19 CYS 39 HB3 0.01 -0.09 0.07 -0.04 2.97 2.91 2danA19 ARG 40 H -0.00 0.26 0.13 -0.55 8.46 8.30 2danA19 ARG 40 HA -0.06 0.12 0.37 -0.75 4.34 4.01 2danA19 ARG 40 HB2 -0.03 0.09 0.10 -0.04 1.90 2.02 2danA19 ARG 40 HB3 -0.04 -0.03 0.14 -0.04 1.80 1.83 2danA19 ARG 40 HG2 -0.07 0.06 -0.06 -0.04 1.67 1.56 2danA19 ARG 40 HG3 -0.10 -0.02 -0.29 -0.04 1.67 1.21 2danA19 ARG 40 HD2 -0.11 -0.05 -0.02 -0.04 3.22 3.00 2danA19 ARG 40 HD3 -0.06 0.03 -0.00 -0.04 3.22 3.15 2danA19 GLU 41 H -0.05 0.13 -0.08 -0.55 8.60 8.05 2danA19 GLU 41 HA -0.11 0.14 0.32 -0.75 4.29 3.90 2danA19 GLU 41 HB2 -0.06 0.02 0.10 -0.04 2.09 2.11 2danA19 GLU 41 HB3 -0.12 -0.02 -0.01 -0.04 1.99 1.80 2danA19 GLU 41 HG2 -0.12 0.01 -0.02 -0.04 2.34 2.17 2danA19 GLU 41 HG3 -0.07 0.05 0.03 -0.04 2.34 2.30 2danA19 CYS 42 H -0.08 0.08 -0.34 -0.55 8.50 7.61 2danA19 CYS 42 HA -0.43 0.10 0.42 -0.75 4.58 3.92 2danA19 CYS 42 HB2 0.13 0.12 0.16 -0.04 2.97 3.35 2danA19 CYS 42 HB3 0.33 -0.11 0.08 -0.04 2.97 3.22 2danA19 GLN 43 H -0.17 0.40 -0.15 -0.55 8.47 8.01 2danA19 GLN 43 HA -1.85 -0.02 0.33 -0.75 4.36 2.06 2danA19 GLN 43 HB2 -0.67 -0.04 0.05 -0.04 2.15 1.45 2danA19 GLN 43 HB3 -0.32 0.20 0.08 -0.04 2.02 1.94 2danA19 GLN 43 HG2 -0.29 0.05 0.01 -0.04 2.40 2.13 2danA19 GLN 43 HG3 -0.87 -0.06 0.02 -0.04 2.39 1.44 2danA19 GLN 43 HE21 -0.04 -0.00 -0.06 -0.04 6.97 6.83 2danA19 GLN 43 HE22 -0.10 0.04 -0.09 -0.04 7.69 7.51 2danA19 VAL 44 H -0.17 0.32 -0.85 -0.55 8.24 6.99 2danA19 VAL 44 HA -0.10 0.12 0.80 -0.75 4.13 4.20 2danA19 VAL 44 HB -0.11 0.13 0.13 -0.04 2.12 2.23 2danA19 VAL 44 HG13 -0.14 -0.01 0.00 -0.04 0.97 0.79 2danA19 VAL 44 HG23 -0.18 0.01 -0.11 -0.04 0.95 0.63 2danA19 LYS 45 H -0.09 0.36 0.19 -0.55 8.42 8.33 2danA19 LYS 45 HA 0.07 0.12 0.56 -0.75 4.32 4.31 2danA19 LYS 45 HB2 -0.41 -0.06 0.23 -0.04 1.87 1.59 2danA19 LYS 45 HB3 0.12 0.04 0.06 -0.04 1.79 1.96 2danA19 LYS 45 HG2 -0.12 0.03 0.01 -0.04 1.46 1.34 2danA19 LYS 45 HG3 -0.29 0.17 -0.05 -0.04 1.46 1.25 2danA19 LYS 45 HD2 -1.54 -0.11 -0.06 -0.04 1.69 -0.06 2danA19 LYS 45 HD3 -0.36 0.06 -0.02 -0.04 1.68 1.32 2danA19 LYS 45 HE2 -0.11 0.06 -0.04 -0.04 2.99 2.86 2danA19 LYS 45 HE3 -0.22 -0.09 -0.12 -0.04 2.99 2.51 2danA19 HIS 46 H 0.30 0.54 0.08 -0.55 8.41 8.79 2danA19 HIS 46 HA 0.25 0.16 0.50 -0.75 4.63 4.79 2danA19 HIS 46 HB2 0.40 0.02 -0.01 -0.04 3.26 3.63 2danA19 HIS 46 HB3 0.44 -0.03 -0.05 -0.04 3.20 3.52 2danA19 HIS 46 HD2 0.13 0.03 0.13 -0.04 6.97 7.21 2danA19 HIS 46 HE1 0.16 0.04 -0.02 -0.04 7.75 7.88 2danA19 TRP 47 H 0.31 0.15 -0.93 -0.55 7.97 6.95 2danA19 TRP 47 HA 0.06 -0.07 0.36 -0.75 4.62 4.22 2danA19 TRP 47 HB2 -0.03 0.10 0.19 -0.04 3.23 3.45 2danA19 TRP 47 HB3 -0.01 0.13 0.10 -0.04 3.23 3.40 2danA19 TRP 47 HD1 -0.02 0.04 -0.08 -0.04 7.22 7.12 2danA19 TRP 47 HE1 -0.02 0.05 -0.05 -0.04 10.20 10.13 2danA19 TRP 47 HE3 0.13 0.07 0.08 -0.04 7.59 7.83 2danA19 TRP 47 HZ2 -0.03 0.07 -0.03 -0.04 7.44 7.41 2danA19 TRP 47 HZ3 0.12 -0.11 -0.02 -0.04 7.13 7.08 2danA19 TRP 47 HH2 -0.04 0.02 -0.04 -0.04 7.19 7.09 2danA19 GLU 48 H 0.18 0.29 -0.23 -0.55 8.60 8.29 2danA19 GLU 48 HA -0.09 0.03 0.29 -0.75 4.29 3.77 2danA19 GLU 48 HB2 0.07 0.02 0.11 -0.04 2.09 2.26 2danA19 GLU 48 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 2danA19 GLU 48 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.20 2danA19 GLU 48 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 2danA19 LYS 49 H -0.24 0.38 -0.65 -0.55 8.42 7.35 2danA19 LYS 49 HA -0.17 0.15 0.84 -0.75 4.32 4.38 2danA19 LYS 49 HB2 -0.85 0.04 0.14 -0.04 1.87 1.16 2danA19 LYS 49 HB3 -0.07 -0.02 0.07 -0.04 1.79 1.73 2danA19 LYS 49 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.34 2danA19 LYS 49 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.32 2danA19 LYS 49 HD2 0.15 -0.02 0.02 -0.04 1.69 1.81 2danA19 LYS 49 HD3 0.33 0.02 0.05 -0.04 1.68 2.04 2danA19 LYS 49 HE2 0.09 0.01 0.02 -0.04 2.99 3.07 2danA19 LYS 49 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 2danA19 HIS 50 H -0.51 0.61 0.20 -0.55 8.41 8.17 2danA19 HIS 50 HA -0.10 0.05 0.45 -0.75 4.63 4.28 2danA19 HIS 50 HB2 0.28 -0.00 -0.00 -0.04 3.26 3.49 2danA19 HIS 50 HB3 -0.01 -0.05 0.10 -0.04 3.20 3.19 2danA19 HIS 50 HD2 0.53 0.06 -0.03 -0.04 6.97 7.48 2danA19 HIS 50 HE1 0.11 0.02 -0.14 -0.04 7.75 7.69 2danA19 GLY 51 H -1.01 0.47 0.12 -0.55 8.43 7.47 2danA19 GLY 51 HA2 -1.58 -0.08 0.28 -0.51 4.01 2.12 2danA19 GLY 51 HA3 -1.65 0.07 0.19 -0.51 4.01 2.10 2danA19 LYS 52 H -0.44 0.18 -1.02 -0.55 8.42 6.58 2danA19 LYS 52 HA -0.22 -0.00 0.35 -0.75 4.32 3.70 2danA19 LYS 52 HB2 -0.16 0.19 0.18 -0.04 1.87 2.04 2danA19 LYS 52 HB3 -0.12 -0.07 0.05 -0.04 1.79 1.60 2danA19 LYS 52 HG2 -0.16 -0.08 0.05 -0.04 1.46 1.23 2danA19 LYS 52 HG3 -0.22 0.11 0.10 -0.04 1.46 1.41 2danA19 LYS 52 HD2 -0.08 -0.01 0.11 -0.04 1.69 1.66 2danA19 LYS 52 HD3 -0.08 -0.07 0.06 -0.04 1.68 1.55 2danA19 LYS 52 HE2 -0.11 0.27 0.23 -0.04 2.99 3.34 2danA19 LYS 52 HE3 -0.06 -0.09 0.07 -0.04 2.99 2.87 2danA19 THR 53 H -0.25 0.43 0.08 -0.55 8.28 7.99 2danA19 THR 53 HA -0.11 0.18 0.80 -0.75 4.39 4.51 2danA19 THR 53 HB -0.04 -0.04 0.10 -0.04 4.32 4.30 2danA19 THR 53 HG23 -0.04 -0.03 -0.04 -0.04 1.22 1.08 2danA19 CYS 54 H -0.49 0.43 -0.21 -0.55 8.50 7.69 2danA19 CYS 54 HA -0.37 -0.16 0.24 -0.75 4.58 3.53 2danA19 CYS 54 HB2 -1.01 -0.08 -0.32 -0.04 2.97 1.51 2danA19 CYS 54 HB3 -0.45 0.20 -0.06 -0.04 2.97 2.62 2danA19 SER 55 H -0.00 -0.11 0.02 -0.55 8.46 7.82 2danA19 SER 55 HA 0.02 0.01 0.16 -0.75 4.49 3.93 2danA19 SER 55 HB2 0.04 -0.14 -0.16 -0.04 3.95 3.65 2danA19 SER 55 HB3 -0.02 0.29 -0.01 -0.04 3.93 4.15 2danA19 GLY 56 H -0.01 -0.17 -0.22 -0.55 8.43 7.48 2danA19 GLY 56 HA2 -0.02 0.13 0.32 -0.51 4.01 3.92 2danA19 GLY 56 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 2danA19 PRO 57 HA -0.00 -0.01 0.48 -0.51 4.44 4.40 2danA19 PRO 57 HB2 0.00 0.14 0.04 -0.04 2.28 2.42 2danA19 PRO 57 HB3 0.00 -0.03 0.11 -0.04 2.02 2.06 2danA19 PRO 57 HG2 0.00 0.11 0.12 -0.04 2.03 2.22 2danA19 PRO 57 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 2danA19 PRO 57 HD2 0.00 -0.02 0.15 -0.04 3.68 3.77 2danA19 PRO 57 HD3 0.00 0.10 0.15 -0.04 3.65 3.87 2danA19 SER 58 H 0.00 0.07 0.20 -0.55 8.46 8.18 2danA19 SER 58 HA 0.00 0.07 0.33 -0.75 4.49 4.14 2danA19 SER 58 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 2danA19 SER 58 HB3 0.00 -0.13 0.05 -0.04 3.93 3.81 2danA19 SER 59 H 0.00 -0.03 0.12 -0.55 8.46 8.01 2danA19 SER 59 HA 0.00 0.23 0.92 -0.75 4.49 4.89 2danA19 SER 59 HB2 0.00 0.09 -0.08 -0.04 3.95 3.92 2danA19 SER 59 HB3 0.00 -0.14 0.11 -0.04 3.93 3.86 2danA19 GLY 60 H 0.00 -0.00 0.09 -0.55 8.43 7.97 2danA19 GLY 60 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 2danA19 GLY 60 HA3 0.00 0.13 0.23 -0.51 4.01 3.86