============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 23 1.040 21.264 0.456 3.309 -99.200 -91.000 TRP6 23 1.020 19.398 1.873 3.031 -99.200 -91.000 HIS 37 0.900 -11.901 7.120 -6.866 -99.200 -91.000 HIS 39 0.900 -18.551 -0.238 -13.258 -99.200 -91.000 TYR 45 0.840 -5.424 -7.402 -7.019 -99.200 -91.000 HIS 62 0.900 -22.187 -17.791 -10.963 -99.200 -91.000 HIS 63 0.900 -22.388 -18.153 -17.901 -99.200 -91.000 HIS 64 0.900 -22.241 -10.836 -13.270 -99.200 -91.000 HIS 65 0.900 -25.370 -10.208 -20.106 -99.200 -91.000 HIS 66 0.900 -19.238 -6.012 -21.164 -99.200 -91.000 HIS 67 0.900 -25.982 -3.482 -18.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyuA4 VAL 1 H -0.03 0.00 0.00 -0.55 8.24 7.66 2jyuA4 VAL 1 HA -0.03 -0.06 0.15 -0.75 4.13 3.44 2jyuA4 VAL 1 HB -0.05 0.19 -0.18 -0.04 2.12 2.03 2jyuA4 VAL 1 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.74 2jyuA4 VAL 1 HG23 -0.06 -0.06 -0.21 -0.04 0.95 0.58 2jyuA4 PRO 2 HA -0.06 0.12 0.32 -0.51 4.44 4.31 2jyuA4 PRO 2 HB2 -0.04 -0.20 0.20 -0.04 2.28 2.19 2jyuA4 PRO 2 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2jyuA4 PRO 2 HG2 -0.04 0.05 -0.08 -0.04 2.03 1.93 2jyuA4 PRO 2 HG3 -0.02 0.06 -0.00 -0.04 2.03 2.02 2jyuA4 PRO 2 HD2 -0.04 0.31 0.06 -0.04 3.68 3.97 2jyuA4 PRO 2 HD3 -0.03 0.08 0.07 -0.04 3.65 3.73 2jyuA4 CYS 3 H -0.07 0.15 0.07 -0.55 8.50 8.10 2jyuA4 CYS 3 HA -0.14 0.04 0.38 -0.75 4.58 4.10 2jyuA4 CYS 3 HB2 -0.14 -0.06 -0.23 -0.04 2.97 2.50 2jyuA4 CYS 3 HB3 -0.31 0.01 0.26 -0.04 2.97 2.89 2jyuA4 ASP 4 H -0.31 0.35 0.32 -0.55 8.40 8.21 2jyuA4 ASP 4 HA -0.22 0.10 0.62 -0.75 4.63 4.38 2jyuA4 ASP 4 HB2 -0.98 -0.10 -0.18 -0.04 2.71 1.41 2jyuA4 ASP 4 HB3 -0.42 0.11 0.02 -0.04 2.70 2.37 2jyuA4 ASN 5 H -0.17 0.38 0.03 -0.55 8.53 8.23 2jyuA4 ASN 5 HA -0.09 0.29 0.32 -0.75 4.76 4.53 2jyuA4 ASN 5 HB2 -0.08 0.17 -0.32 -0.04 2.88 2.61 2jyuA4 ASN 5 HB3 -0.06 -0.15 0.16 -0.04 2.79 2.70 2jyuA4 ASN 5 HD21 -0.06 -0.00 -0.26 -0.04 7.03 6.66 2jyuA4 ASN 5 HD22 -0.04 -0.04 -0.11 -0.04 7.74 7.50 2jyuA4 VAL 6 H -0.06 0.11 0.09 -0.55 8.24 7.84 2jyuA4 VAL 6 HA -0.04 -0.01 0.40 -0.75 4.13 3.72 2jyuA4 VAL 6 HB -0.07 0.19 0.03 -0.04 2.12 2.23 2jyuA4 VAL 6 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.83 2jyuA4 VAL 6 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 2jyuA4 SER 7 H -0.10 0.47 0.29 -0.55 8.46 8.58 2jyuA4 SER 7 HA -0.05 0.15 0.91 -0.75 4.49 4.75 2jyuA4 SER 7 HB2 -0.05 -0.00 0.18 -0.04 3.95 4.04 2jyuA4 SER 7 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 2jyuA4 SER 8 H -0.06 0.27 -0.05 -0.55 8.46 8.07 2jyuA4 SER 8 HA -0.09 0.10 0.53 -0.75 4.49 4.27 2jyuA4 SER 8 HB2 -0.11 0.06 -0.25 -0.04 3.95 3.61 2jyuA4 SER 8 HB3 -0.13 -0.18 0.00 -0.04 3.93 3.57 2jyuA4 CYS 9 H -0.05 0.04 0.00 -0.55 8.50 7.95 2jyuA4 CYS 9 HA -0.01 0.16 0.56 -0.75 4.58 4.53 2jyuA4 CYS 9 HB2 -0.00 -0.10 -0.06 -0.04 2.97 2.77 2jyuA4 CYS 9 HB3 0.00 0.12 -0.11 -0.04 2.97 2.94 2jyuA4 PRO 10 HA -0.02 0.14 0.48 -0.51 4.44 4.53 2jyuA4 PRO 10 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 2jyuA4 PRO 10 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 2jyuA4 PRO 10 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2jyuA4 PRO 10 HG3 -0.01 0.10 0.04 -0.04 2.03 2.12 2jyuA4 PRO 10 HD2 0.00 0.00 0.11 -0.04 3.68 3.75 2jyuA4 PRO 10 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 2jyuA4 SER 11 H -0.01 0.15 0.09 -0.55 8.46 8.14 2jyuA4 SER 11 HA -0.00 0.10 0.49 -0.75 4.49 4.32 2jyuA4 SER 11 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 2jyuA4 SER 11 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.10 2jyuA4 SER 12 H 0.00 0.47 0.20 -0.55 8.46 8.59 2jyuA4 SER 12 HA 0.01 0.05 0.43 -0.75 4.49 4.23 2jyuA4 SER 12 HB2 0.01 0.20 0.00 -0.04 3.95 4.11 2jyuA4 SER 12 HB3 0.01 -0.12 -0.18 -0.04 3.93 3.59 2jyuA4 ASP 13 H 0.01 0.13 0.06 -0.55 8.40 8.05 2jyuA4 ASP 13 HA 0.02 0.15 0.66 -0.75 4.63 4.71 2jyuA4 ASP 13 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 2jyuA4 ASP 13 HB3 0.02 0.04 0.08 -0.04 2.70 2.79 2jyuA4 THR 14 H 0.03 0.13 0.10 -0.55 8.28 7.98 2jyuA4 THR 14 HA 0.03 0.18 0.94 -0.75 4.39 4.78 2jyuA4 THR 14 HB 0.03 0.05 -0.01 -0.04 4.32 4.35 2jyuA4 THR 14 HG23 0.03 0.04 0.09 -0.04 1.22 1.33 2jyuA4 CYS 15 H 0.05 0.16 0.15 -0.55 8.50 8.30 2jyuA4 CYS 15 HA 0.10 0.05 0.86 -0.75 4.58 4.84 2jyuA4 CYS 15 HB2 0.13 0.04 -0.01 -0.04 2.97 3.10 2jyuA4 CYS 15 HB3 0.03 -0.06 0.01 -0.04 2.97 2.90 2jyuA4 CYS 16 H 0.21 0.53 0.30 -0.55 8.50 8.99 2jyuA4 CYS 16 HA 0.16 0.09 0.86 -0.75 4.58 4.93 2jyuA4 CYS 16 HB2 0.06 -0.02 -0.15 -0.04 2.97 2.82 2jyuA4 CYS 16 HB3 0.04 0.10 0.03 -0.04 2.97 3.10 2jyuA4 GLN 17 H -0.07 0.12 0.18 -0.55 8.47 8.14 2jyuA4 GLN 17 HA -1.03 0.14 0.67 -0.75 4.36 3.38 2jyuA4 GLN 17 HB2 -0.41 0.05 0.17 -0.04 2.15 1.92 2jyuA4 GLN 17 HB3 -0.37 -0.05 0.06 -0.04 2.02 1.62 2jyuA4 GLN 17 HG2 -1.33 -0.01 0.23 -0.04 2.40 1.25 2jyuA4 GLN 17 HG3 -1.72 0.09 0.06 -0.04 2.39 0.78 2jyuA4 GLN 17 HE21 -0.19 0.03 0.04 -0.04 6.97 6.81 2jyuA4 GLN 17 HE22 -0.13 0.04 0.02 -0.04 7.69 7.58 2jyuA4 LEU 18 H -0.55 0.21 0.27 -0.55 8.37 7.76 2jyuA4 LEU 18 HA -0.14 0.31 0.82 -0.75 4.35 4.59 2jyuA4 LEU 18 HB2 -0.23 0.09 -0.01 -0.04 1.64 1.45 2jyuA4 LEU 18 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.49 2jyuA4 LEU 18 HG -0.05 -0.03 -0.20 -0.04 1.64 1.32 2jyuA4 LEU 18 HD13 -0.05 0.03 -0.03 -0.04 0.93 0.84 2jyuA4 LEU 18 HD23 -0.06 0.06 -0.46 -0.04 0.89 0.38 2jyuA4 THR 19 H -0.29 0.01 0.06 -0.55 8.28 7.51 2jyuA4 THR 19 HA -0.15 0.03 0.31 -0.75 4.39 3.82 2jyuA4 THR 19 HB -0.08 0.16 0.15 -0.04 4.32 4.51 2jyuA4 THR 19 HG23 -0.07 0.00 0.08 -0.04 1.22 1.19 2jyuA4 SER 20 H -0.17 -0.31 -0.16 -0.55 8.46 7.27 2jyuA4 SER 20 HA -0.06 0.20 0.66 -0.75 4.49 4.54 2jyuA4 SER 20 HB2 -0.05 0.03 0.07 -0.04 3.95 3.96 2jyuA4 SER 20 HB3 -0.07 0.20 -0.28 -0.04 3.93 3.75 2jyuA4 GLY 21 H -0.17 -0.23 0.18 -0.55 8.43 7.66 2jyuA4 GLY 21 HA2 -0.07 0.04 0.32 -0.51 4.01 3.79 2jyuA4 GLY 21 HA3 -0.04 0.25 0.79 -0.51 4.01 4.51 2jyuA4 GLU 22 H -0.14 -0.14 0.13 -0.55 8.60 7.91 2jyuA4 GLU 22 HA 0.05 0.29 0.87 -0.75 4.29 4.74 2jyuA4 GLU 22 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.99 2jyuA4 GLU 22 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 2jyuA4 GLU 22 HG2 0.03 0.07 -0.10 -0.04 2.34 2.30 2jyuA4 GLU 22 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 2jyuA4 TRP 23 H 0.18 0.26 0.18 -0.55 7.97 8.04 2jyuA4 TRP 23 HA 0.00 0.11 0.93 -0.75 4.62 4.90 2jyuA4 TRP 23 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 2jyuA4 TRP 23 HB3 0.00 0.01 -0.04 -0.04 3.23 3.16 2jyuA4 TRP 23 HD1 0.00 0.02 -0.19 -0.04 7.22 7.01 2jyuA4 TRP 23 HE1 0.00 0.02 -0.08 -0.04 10.20 10.10 2jyuA4 TRP 23 HE3 0.00 0.09 -0.20 -0.04 7.59 7.43 2jyuA4 TRP 23 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.39 2jyuA4 TRP 23 HZ3 0.00 -0.03 -0.26 -0.04 7.13 6.81 2jyuA4 TRP 23 HH2 0.00 0.02 -0.05 -0.04 7.19 7.12 2jyuA4 GLY 24 H 0.21 0.68 0.26 -0.55 8.43 9.04 2jyuA4 GLY 24 HA2 0.11 0.10 0.83 -0.51 4.01 4.55 2jyuA4 GLY 24 HA3 0.07 0.05 0.25 -0.51 4.01 3.87 2jyuA4 CYS 25 H 0.08 0.15 0.15 -0.55 8.50 8.33 2jyuA4 CYS 25 HA 0.09 -0.03 0.80 -0.75 4.58 4.69 2jyuA4 CYS 25 HB2 0.05 0.01 0.13 -0.04 2.97 3.11 2jyuA4 CYS 25 HB3 0.04 0.05 -0.03 -0.04 2.97 2.98 2jyuA4 CYS 26 H 0.05 0.51 0.24 -0.55 8.50 8.76 2jyuA4 CYS 26 HA 0.03 0.16 0.74 -0.75 4.58 4.75 2jyuA4 CYS 26 HB2 0.04 -0.02 -0.16 -0.04 2.97 2.78 2jyuA4 CYS 26 HB3 0.03 -0.03 0.11 -0.04 2.97 3.03 2jyuA4 PRO 27 HA 0.02 -0.04 0.62 -0.51 4.44 4.53 2jyuA4 PRO 27 HB2 0.02 0.09 0.01 -0.04 2.28 2.36 2jyuA4 PRO 27 HB3 0.02 -0.16 0.18 -0.04 2.02 2.02 2jyuA4 PRO 27 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 2jyuA4 PRO 27 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2jyuA4 PRO 27 HD2 0.02 0.16 0.14 -0.04 3.68 3.97 2jyuA4 PRO 27 HD3 0.03 0.06 -0.05 -0.04 3.65 3.65 2jyuA4 ILE 28 H 0.02 0.11 0.10 -0.55 8.25 7.93 2jyuA4 ILE 28 HA 0.01 0.24 0.84 -0.75 4.18 4.52 2jyuA4 ILE 28 HB 0.01 -0.05 0.17 -0.04 1.89 1.98 2jyuA4 ILE 28 HG12 0.02 0.11 0.03 -0.04 1.49 1.60 2jyuA4 ILE 28 HG13 0.02 -0.05 0.16 -0.04 1.21 1.29 2jyuA4 ILE 28 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 2jyuA4 ILE 28 HD13 0.01 -0.01 0.08 -0.04 0.88 0.92 2jyuA4 PRO 29 HA 0.02 0.08 0.42 -0.51 4.44 4.45 2jyuA4 PRO 29 HB2 0.03 0.02 0.18 -0.04 2.28 2.47 2jyuA4 PRO 29 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 2jyuA4 PRO 29 HG2 0.02 0.04 -0.00 -0.04 2.03 2.06 2jyuA4 PRO 29 HG3 0.02 -0.00 -0.03 -0.04 2.03 1.98 2jyuA4 PRO 29 HD2 0.02 0.14 -0.05 -0.04 3.68 3.75 2jyuA4 PRO 29 HD3 0.02 0.02 -0.67 -0.04 3.65 2.98 2jyuA4 GLU 30 H 0.00 0.51 0.30 -0.55 8.60 8.86 2jyuA4 GLU 30 HA -0.01 -0.03 0.29 -0.75 4.29 3.80 2jyuA4 GLU 30 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.07 2jyuA4 GLU 30 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 2jyuA4 GLU 30 HG2 0.00 0.27 0.17 -0.04 2.34 2.74 2jyuA4 GLU 30 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 2jyuA4 ALA 31 H -0.03 0.04 0.15 -0.55 8.40 8.01 2jyuA4 ALA 31 HA -0.10 0.07 0.46 -0.75 4.34 4.02 2jyuA4 ALA 31 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.36 2jyuA4 VAL 32 H -0.53 0.13 0.19 -0.55 8.24 7.49 2jyuA4 VAL 32 HA -0.19 0.13 0.78 -0.75 4.13 4.10 2jyuA4 VAL 32 HB -1.32 -0.02 0.12 -0.04 2.12 0.86 2jyuA4 VAL 32 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 2jyuA4 VAL 32 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.78 2jyuA4 CYS 33 H -0.11 0.29 0.24 -0.55 8.50 8.37 2jyuA4 CYS 33 HA -0.09 -0.02 0.74 -0.75 4.58 4.46 2jyuA4 CYS 33 HB2 -0.05 -0.07 0.21 -0.04 2.97 3.03 2jyuA4 CYS 33 HB3 -0.09 0.09 -0.27 -0.04 2.97 2.66 2jyuA4 CYS 34 H -0.02 0.10 0.18 -0.55 8.50 8.21 2jyuA4 CYS 34 HA 0.01 0.15 1.00 -0.75 4.58 4.98 2jyuA4 CYS 34 HB2 0.01 -0.02 -0.09 -0.04 2.97 2.83 2jyuA4 CYS 34 HB3 0.02 0.25 0.06 -0.04 2.97 3.26 2jyuA4 SER 35 H 0.00 -0.23 0.23 -0.55 8.46 7.92 2jyuA4 SER 35 HA -0.03 0.18 0.55 -0.75 4.49 4.43 2jyuA4 SER 35 HB2 -0.03 0.02 -0.03 -0.04 3.95 3.87 2jyuA4 SER 35 HB3 -0.02 0.13 0.05 -0.04 3.93 4.04 2jyuA4 ASP 36 H -0.02 -0.22 0.24 -0.55 8.40 7.86 2jyuA4 ASP 36 HA -0.14 0.28 0.95 -0.75 4.63 4.96 2jyuA4 ASP 36 HB2 -0.07 -0.03 0.09 -0.04 2.71 2.66 2jyuA4 ASP 36 HB3 -0.33 0.04 0.07 -0.04 2.70 2.44 2jyuA4 HIS 37 H 0.01 -0.19 0.09 -0.55 8.41 7.78 2jyuA4 HIS 37 HA -0.00 0.21 0.87 -0.75 4.63 4.96 2jyuA4 HIS 37 HB2 0.00 -0.04 0.14 -0.04 3.26 3.31 2jyuA4 HIS 37 HB3 0.01 0.10 0.01 -0.04 3.20 3.28 2jyuA4 HIS 37 HD2 -0.00 -0.06 -0.08 -0.04 6.97 6.78 2jyuA4 HIS 37 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2jyuA4 GLN 38 H 0.01 0.17 -0.02 -0.55 8.47 8.08 2jyuA4 GLN 38 HA -0.03 0.07 0.49 -0.75 4.36 4.14 2jyuA4 GLN 38 HB2 -0.24 0.01 0.04 -0.04 2.15 1.92 2jyuA4 GLN 38 HB3 -0.09 0.03 -0.00 -0.04 2.02 1.93 2jyuA4 GLN 38 HG2 -0.04 0.01 -0.00 -0.04 2.40 2.33 2jyuA4 GLN 38 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 2jyuA4 GLN 38 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.92 2jyuA4 GLN 38 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 2jyuA4 HIS 39 H -0.11 0.13 0.13 -0.55 8.41 8.02 2jyuA4 HIS 39 HA 0.00 0.02 0.32 -0.75 4.63 4.22 2jyuA4 HIS 39 HB2 0.01 0.14 -0.30 -0.04 3.26 3.07 2jyuA4 HIS 39 HB3 0.00 0.01 0.22 -0.04 3.20 3.39 2jyuA4 HIS 39 HD2 0.01 0.00 -0.06 -0.04 6.97 6.87 2jyuA4 HIS 39 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 2jyuA4 CYS 40 H 0.07 0.10 -0.46 -0.55 8.50 7.67 2jyuA4 CYS 40 HA 0.05 0.12 0.66 -0.75 4.58 4.66 2jyuA4 CYS 40 HB2 0.08 0.12 -0.38 -0.04 2.97 2.75 2jyuA4 CYS 40 HB3 0.04 -0.04 -0.16 -0.04 2.97 2.76 2jyuA4 CYS 41 H 0.04 0.26 0.06 -0.55 8.50 8.30 2jyuA4 CYS 41 HA 0.04 0.08 0.46 -0.75 4.58 4.40 2jyuA4 CYS 41 HB2 0.06 -0.12 -0.54 -0.04 2.97 2.33 2jyuA4 CYS 41 HB3 0.09 0.19 -0.18 -0.04 2.97 3.03 2jyuA4 PRO 42 HA 0.04 0.16 0.46 -0.51 4.44 4.59 2jyuA4 PRO 42 HB2 0.04 -0.04 0.14 -0.04 2.28 2.38 2jyuA4 PRO 42 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 2jyuA4 PRO 42 HG2 0.03 0.02 -0.06 -0.04 2.03 1.99 2jyuA4 PRO 42 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2jyuA4 PRO 42 HD2 0.03 0.07 0.09 -0.04 3.68 3.83 2jyuA4 PRO 42 HD3 0.02 0.14 0.09 -0.04 3.65 3.86 2jyuA4 GLN 43 H 0.06 0.12 0.11 -0.55 8.47 8.20 2jyuA4 GLN 43 HA 0.06 0.04 0.39 -0.75 4.36 4.09 2jyuA4 GLN 43 HB2 0.36 0.07 -0.21 -0.04 2.15 2.33 2jyuA4 GLN 43 HB3 0.18 0.04 0.10 -0.04 2.02 2.30 2jyuA4 GLN 43 HG2 0.10 -0.05 -0.04 -0.04 2.40 2.37 2jyuA4 GLN 43 HG3 0.22 0.05 -0.04 -0.04 2.39 2.58 2jyuA4 GLN 43 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 2jyuA4 GLN 43 HE22 0.05 -0.02 0.03 -0.04 7.69 7.71 2jyuA4 GLY 44 H 0.14 0.07 0.30 -0.55 8.43 8.40 2jyuA4 GLY 44 HA2 -0.02 0.13 0.37 -0.51 4.01 3.98 2jyuA4 GLY 44 HA3 -0.11 -0.02 0.37 -0.51 4.01 3.74 2jyuA4 TYR 45 H 0.23 0.30 0.12 -0.55 8.29 8.40 2jyuA4 TYR 45 HA 0.01 0.20 0.71 -0.75 4.56 4.72 2jyuA4 TYR 45 HB2 0.01 -0.03 -0.09 -0.04 3.06 2.91 2jyuA4 TYR 45 HB3 0.01 -0.04 -0.25 -0.04 2.98 2.65 2jyuA4 TYR 45 HD2 0.01 0.01 -0.13 -0.04 7.15 7.00 2jyuA4 TYR 45 HE2 0.00 -0.02 0.00 -0.04 6.85 6.80 2jyuA4 THR 46 H 0.16 0.52 0.17 -0.55 8.28 8.58 2jyuA4 THR 46 HA 0.07 0.14 0.75 -0.75 4.39 4.59 2jyuA4 THR 46 HB 0.03 -0.05 -0.15 -0.04 4.32 4.12 2jyuA4 THR 46 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 2jyuA4 CYS 47 H 0.04 0.18 0.04 -0.55 8.50 8.21 2jyuA4 CYS 47 HA 0.01 0.23 0.66 -0.75 4.58 4.73 2jyuA4 CYS 47 HB2 -0.00 -0.06 0.08 -0.04 2.97 2.95 2jyuA4 CYS 47 HB3 -0.02 0.06 -0.15 -0.04 2.97 2.81 2jyuA4 VAL 48 H -0.01 0.32 0.07 -0.55 8.24 8.08 2jyuA4 VAL 48 HA -0.06 0.16 0.82 -0.75 4.13 4.29 2jyuA4 VAL 48 HB -0.04 0.01 -0.00 -0.04 2.12 2.04 2jyuA4 VAL 48 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.80 2jyuA4 VAL 48 HG23 -0.00 0.01 0.12 -0.04 0.95 1.05 2jyuA4 ALA 49 H -0.05 0.23 0.02 -0.55 8.40 8.05 2jyuA4 ALA 49 HA -0.02 0.02 0.33 -0.75 4.34 3.91 2jyuA4 ALA 49 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 2jyuA4 GLU 50 H -0.01 0.23 0.30 -0.55 8.60 8.57 2jyuA4 GLU 50 HA -0.03 0.12 0.90 -0.75 4.29 4.53 2jyuA4 GLU 50 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2jyuA4 GLU 50 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 2jyuA4 GLU 50 HG2 0.00 0.02 0.25 -0.04 2.34 2.58 2jyuA4 GLU 50 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2jyuA4 GLY 51 H -0.02 0.21 0.00 -0.55 8.43 8.07 2jyuA4 GLY 51 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2jyuA4 GLY 51 HA3 -0.01 0.07 0.62 -0.51 4.01 4.18 2jyuA4 GLN 52 H -0.00 0.19 0.17 -0.55 8.47 8.28 2jyuA4 GLN 52 HA -0.02 0.19 0.96 -0.75 4.36 4.74 2jyuA4 GLN 52 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.21 2jyuA4 GLN 52 HB3 -0.02 0.05 -0.08 -0.04 2.02 1.92 2jyuA4 GLN 52 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.30 2jyuA4 GLN 52 HG3 0.00 0.02 -0.37 -0.04 2.39 2.00 2jyuA4 GLN 52 HE21 0.01 0.03 -0.17 -0.04 6.97 6.80 2jyuA4 GLN 52 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 2jyuA4 CYS 53 H -0.04 0.13 0.27 -0.55 8.50 8.31 2jyuA4 CYS 53 HA 0.04 0.34 0.61 -0.75 4.58 4.82 2jyuA4 CYS 53 HB2 -0.04 -0.21 0.02 -0.04 2.97 2.69 2jyuA4 CYS 53 HB3 -0.02 0.09 -0.03 -0.04 2.97 2.97 2jyuA4 GLN 54 H 0.08 0.56 0.38 -0.55 8.47 8.93 2jyuA4 GLN 54 HA 0.16 0.16 0.82 -0.75 4.36 4.75 2jyuA4 GLN 54 HB2 0.05 0.04 0.12 -0.04 2.15 2.32 2jyuA4 GLN 54 HB3 0.06 0.02 -0.03 -0.04 2.02 2.03 2jyuA4 GLN 54 HG2 0.06 0.03 -0.01 -0.04 2.40 2.43 2jyuA4 GLN 54 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.32 2jyuA4 GLN 54 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2jyuA4 GLN 54 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 2jyuA4 LYS 55 H 0.11 0.16 0.18 -0.55 8.42 8.32 2jyuA4 LYS 55 HA -0.06 0.22 1.00 -0.75 4.32 4.73 2jyuA4 LYS 55 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.90 2jyuA4 LYS 55 HB3 -0.09 -0.01 0.03 -0.04 1.79 1.68 2jyuA4 LYS 55 HG2 -0.49 0.21 -0.01 -0.04 1.46 1.13 2jyuA4 LYS 55 HG3 -1.07 -0.06 -0.09 -0.04 1.46 0.19 2jyuA4 LYS 55 HD2 -0.21 -0.06 -0.05 -0.04 1.69 1.33 2jyuA4 LYS 55 HD3 -0.17 0.02 -0.05 -0.04 1.68 1.44 2jyuA4 LYS 55 HE2 -0.18 -0.04 -0.03 -0.04 2.99 2.70 2jyuA4 LYS 55 HE3 -0.29 0.33 0.02 -0.04 2.99 3.01 2jyuA4 LEU 56 H -0.03 0.36 0.20 -0.55 8.37 8.36 2jyuA4 LEU 56 HA -0.00 0.15 0.70 -0.75 4.35 4.45 2jyuA4 LEU 56 HB2 0.02 -0.28 0.09 -0.04 1.64 1.43 2jyuA4 LEU 56 HB3 0.02 0.10 0.03 -0.04 1.64 1.74 2jyuA4 LEU 56 HG 0.02 -0.02 -0.27 -0.04 1.64 1.33 2jyuA4 LEU 56 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 2jyuA4 LEU 56 HD23 0.03 0.02 -0.16 -0.04 0.89 0.73 2jyuA4 ALA 57 H 0.01 0.06 0.16 -0.55 8.40 8.08 2jyuA4 ALA 57 HA -0.00 0.30 0.87 -0.75 4.34 4.75 2jyuA4 ALA 57 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 2jyuA4 ALA 58 H 0.02 -0.08 0.00 -0.55 8.40 7.80 2jyuA4 ALA 58 HA 0.04 -0.01 0.26 -0.75 4.34 3.88 2jyuA4 ALA 58 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 2jyuA4 ALA 59 H 0.03 -0.06 -0.02 -0.55 8.40 7.81 2jyuA4 ALA 59 HA 0.03 0.27 0.59 -0.75 4.34 4.47 2jyuA4 ALA 59 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 2jyuA4 LEU 60 H 0.04 -0.10 0.13 -0.55 8.37 7.90 2jyuA4 LEU 60 HA 0.08 0.21 0.46 -0.75 4.35 4.34 2jyuA4 LEU 60 HB2 0.04 -0.01 -0.28 -0.04 1.64 1.35 2jyuA4 LEU 60 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.62 2jyuA4 LEU 60 HG 0.04 -0.00 0.01 -0.04 1.64 1.65 2jyuA4 LEU 60 HD13 0.09 -0.02 0.10 -0.04 0.93 1.06 2jyuA4 LEU 60 HD23 0.06 0.10 0.11 -0.04 0.89 1.12 2jyuA4 GLU 61 H 0.05 -0.17 0.06 -0.55 8.60 8.00 2jyuA4 GLU 61 HA 0.05 0.11 0.58 -0.75 4.29 4.27 2jyuA4 GLU 61 HB2 0.04 -0.15 0.20 -0.04 2.09 2.13 2jyuA4 GLU 61 HB3 0.05 0.10 0.14 -0.04 1.99 2.24 2jyuA4 GLU 61 HG2 0.02 0.04 0.03 -0.04 2.34 2.40 2jyuA4 GLU 61 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2jyuA4 HIS 62 H 0.07 0.26 0.20 -0.55 8.41 8.38 2jyuA4 HIS 62 HA -0.18 -0.02 0.38 -0.75 4.63 4.07 2jyuA4 HIS 62 HB2 -0.03 -0.09 -0.18 -0.04 3.26 2.92 2jyuA4 HIS 62 HB3 0.00 0.11 0.20 -0.04 3.20 3.47 2jyuA4 HIS 62 HD2 -0.14 -0.04 0.05 -0.04 6.97 6.80 2jyuA4 HIS 62 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2jyuA4 HIS 63 H -0.43 0.04 -0.00 -0.55 8.41 7.47 2jyuA4 HIS 63 HA 0.03 0.09 0.30 -0.75 4.63 4.29 2jyuA4 HIS 63 HB2 0.00 0.07 0.04 -0.04 3.26 3.33 2jyuA4 HIS 63 HB3 0.01 0.01 -0.01 -0.04 3.20 3.17 2jyuA4 HIS 63 HD2 -0.12 0.01 -0.35 -0.04 6.97 6.46 2jyuA4 HIS 63 HE1 -0.01 0.00 0.01 -0.04 7.75 7.70 2jyuA4 HIS 64 H 0.21 0.18 0.15 -0.55 8.41 8.40 2jyuA4 HIS 64 HA 0.02 0.15 0.78 -0.75 4.63 4.83 2jyuA4 HIS 64 HB2 0.01 0.05 -0.17 -0.04 3.26 3.11 2jyuA4 HIS 64 HB3 0.07 0.07 -0.04 -0.04 3.20 3.26 2jyuA4 HIS 64 HD2 -0.06 0.05 -0.02 -0.04 6.97 6.89 2jyuA4 HIS 64 HE1 0.08 0.06 0.00 -0.04 7.75 7.85 2jyuA4 HIS 65 H -0.25 0.16 0.14 -0.55 8.41 7.91 2jyuA4 HIS 65 HA 0.02 0.19 0.78 -0.75 4.63 4.87 2jyuA4 HIS 65 HB2 -0.11 0.03 0.09 -0.04 3.26 3.24 2jyuA4 HIS 65 HB3 0.04 -0.09 0.04 -0.04 3.20 3.14 2jyuA4 HIS 65 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 2jyuA4 HIS 65 HE1 -0.07 0.03 0.01 -0.04 7.75 7.67 2jyuA4 HIS 66 H -0.27 0.14 0.14 -0.55 8.41 7.87 2jyuA4 HIS 66 HA -0.01 0.16 0.49 -0.75 4.63 4.52 2jyuA4 HIS 66 HB2 -0.35 -0.04 0.13 -0.04 3.26 2.97 2jyuA4 HIS 66 HB3 -0.29 0.01 0.05 -0.04 3.20 2.93 2jyuA4 HIS 66 HD2 -0.01 0.04 -0.11 -0.04 6.97 6.84 2jyuA4 HIS 66 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 2jyuA4 HIS 67 H 0.13 -0.02 -0.57 -0.55 8.41 7.41 2jyuA4 HIS 67 HA 0.08 0.29 0.72 -0.75 4.63 4.96 2jyuA4 HIS 67 HB2 0.07 -0.05 0.00 -0.04 3.26 3.25 2jyuA4 HIS 67 HB3 0.07 0.04 0.03 -0.04 3.20 3.30 2jyuA4 HIS 67 HD2 0.02 0.15 -0.03 -0.04 6.97 7.07 2jyuA4 HIS 67 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68