============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 27 0.900 12.108 7.307 -1.036 -99.200 -91.000 TRP 31 1.040 12.286 -2.897 2.693 -99.200 -91.000 TRP6 31 1.020 11.763 -3.102 0.401 -99.200 -91.000 TRP 40 1.040 -5.639 3.313 2.612 -99.200 -91.000 TRP6 40 1.020 -4.685 4.998 3.964 -99.200 -91.000 TYR 45 0.840 10.858 10.718 6.199 -99.200 -91.000 TYR 50 0.840 3.768 4.813 -1.414 -99.200 -91.000 HIS 62 0.900 -18.739 -4.755 -8.328 -99.200 -91.000 HIS 63 0.900 -16.684 -1.936 -15.576 -99.200 -91.000 HIS 64 0.900 -12.242 -6.196 -17.791 -99.200 -91.000 HIS 65 0.900 -16.684 -9.453 -12.398 -99.200 -91.000 HIS 66 0.900 -11.090 -12.627 -19.883 -99.200 -91.000 HIS 67 0.900 -7.214 -10.480 -14.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA11 MET 1 HA 0.01 -0.05 0.17 -0.75 4.52 3.90 2jrrA11 MET 1 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 2jrrA11 MET 1 HB3 0.01 0.02 -0.04 -0.04 2.03 1.98 2jrrA11 MET 1 HG2 0.01 0.01 0.04 -0.04 2.63 2.64 2jrrA11 MET 1 HG3 0.01 -0.03 0.04 -0.04 2.56 2.53 2jrrA11 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2jrrA11 THR 2 H 0.02 0.24 0.08 -0.55 8.28 8.07 2jrrA11 THR 2 HA 0.03 0.15 0.89 -0.75 4.39 4.70 2jrrA11 THR 2 HB 0.03 0.04 0.04 -0.04 4.32 4.39 2jrrA11 THR 2 HG23 0.07 -0.13 -0.01 -0.04 1.22 1.11 2jrrA11 ILE 3 H 0.03 0.19 0.07 -0.55 8.25 7.99 2jrrA11 ILE 3 HA 0.01 0.12 0.48 -0.75 4.18 4.03 2jrrA11 ILE 3 HB 0.01 0.02 0.06 -0.04 1.89 1.95 2jrrA11 ILE 3 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 2jrrA11 ILE 3 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.10 2jrrA11 ILE 3 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2jrrA11 ILE 3 HD13 0.00 0.01 0.05 -0.04 0.88 0.91 2jrrA11 GLN 4 H 0.03 -0.03 -0.39 -0.55 8.47 7.54 2jrrA11 GLN 4 HA 0.03 0.02 0.26 -0.75 4.36 3.92 2jrrA11 GLN 4 HB2 0.00 0.12 0.18 -0.04 2.15 2.42 2jrrA11 GLN 4 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 2jrrA11 GLN 4 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.30 2jrrA11 GLN 4 HG3 0.02 0.22 -0.35 -0.04 2.39 2.23 2jrrA11 GLN 4 HE21 0.01 0.01 -0.02 -0.04 6.97 6.94 2jrrA11 GLN 4 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 2jrrA11 ALA 5 H -0.00 0.38 0.29 -0.55 8.40 8.53 2jrrA11 ALA 5 HA -0.02 0.01 0.31 -0.75 4.34 3.88 2jrrA11 ALA 5 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 2jrrA11 PRO 6 HA -0.06 0.15 -0.04 -0.51 4.44 3.98 2jrrA11 PRO 6 HB2 -0.03 0.01 0.18 -0.04 2.28 2.40 2jrrA11 PRO 6 HB3 -0.02 0.14 0.01 -0.04 2.02 2.11 2jrrA11 PRO 6 HG2 -0.03 0.00 -0.04 -0.04 2.03 1.92 2jrrA11 PRO 6 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2jrrA11 PRO 6 HD2 -0.02 0.06 0.06 -0.04 3.68 3.73 2jrrA11 PRO 6 HD3 -0.01 0.01 0.06 -0.04 3.65 3.66 2jrrA11 GLU 7 H -0.08 0.33 -0.71 -0.55 8.60 7.59 2jrrA11 GLU 7 HA -0.10 0.22 0.85 -0.75 4.29 4.52 2jrrA11 GLU 7 HB2 -0.05 -0.03 -0.14 -0.04 2.09 1.82 2jrrA11 GLU 7 HB3 -0.06 0.07 0.06 -0.04 1.99 2.01 2jrrA11 GLU 7 HG2 -0.07 0.09 0.03 -0.04 2.34 2.36 2jrrA11 GLU 7 HG3 -0.05 0.00 0.00 -0.04 2.34 2.26 2jrrA11 THR 8 H -0.09 0.10 0.14 -0.55 8.28 7.88 2jrrA11 THR 8 HA -0.12 0.19 0.60 -0.75 4.39 4.30 2jrrA11 THR 8 HB -0.06 -0.03 0.17 -0.04 4.32 4.35 2jrrA11 THR 8 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.02 2jrrA11 LYS 9 H -0.07 0.80 0.36 -0.55 8.42 8.96 2jrrA11 LYS 9 HA -0.00 0.15 0.95 -0.75 4.32 4.66 2jrrA11 LYS 9 HB2 -0.12 0.10 -0.11 -0.04 1.87 1.70 2jrrA11 LYS 9 HB3 0.02 -0.09 0.08 -0.04 1.79 1.75 2jrrA11 LYS 9 HG2 0.14 -0.01 -0.07 -0.04 1.46 1.48 2jrrA11 LYS 9 HG3 0.10 -0.02 -0.19 -0.04 1.46 1.31 2jrrA11 LYS 9 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 2jrrA11 LYS 9 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.63 2jrrA11 LYS 9 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2jrrA11 LYS 9 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.95 2jrrA11 ILE 10 H 0.02 0.20 0.06 -0.55 8.25 7.98 2jrrA11 ILE 10 HA 0.07 0.26 0.67 -0.75 4.18 4.42 2jrrA11 ILE 10 HB 0.02 -0.01 0.21 -0.04 1.89 2.07 2jrrA11 ILE 10 HG12 0.03 0.04 -0.07 -0.04 1.49 1.45 2jrrA11 ILE 10 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.13 2jrrA11 ILE 10 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 2jrrA11 ILE 10 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2jrrA11 VAL 11 H 0.10 0.67 0.41 -0.55 8.24 8.87 2jrrA11 VAL 11 HA 0.05 0.17 0.88 -0.75 4.13 4.48 2jrrA11 VAL 11 HB 0.06 -0.09 0.06 -0.04 2.12 2.11 2jrrA11 VAL 11 HG13 0.13 0.02 -0.19 -0.04 0.97 0.90 2jrrA11 VAL 11 HG23 0.11 0.04 -0.05 -0.04 0.95 1.01 2jrrA11 ASP 12 H 0.03 0.18 0.16 -0.55 8.40 8.23 2jrrA11 ASP 12 HA 0.02 0.16 0.57 -0.75 4.63 4.62 2jrrA11 ASP 12 HB2 0.02 -0.00 0.12 -0.04 2.71 2.80 2jrrA11 ASP 12 HB3 0.01 0.03 0.21 -0.04 2.70 2.90 2jrrA11 LYS 13 H 0.04 0.12 -0.64 -0.55 8.42 7.39 2jrrA11 LYS 13 HA 0.02 0.19 0.91 -0.75 4.32 4.69 2jrrA11 LYS 13 HB2 0.06 -0.01 -0.02 -0.04 1.87 1.86 2jrrA11 LYS 13 HB3 0.04 0.05 -0.15 -0.04 1.79 1.69 2jrrA11 LYS 13 HG2 0.04 -0.15 -0.05 -0.04 1.46 1.26 2jrrA11 LYS 13 HG3 0.04 0.02 -0.24 -0.04 1.46 1.24 2jrrA11 LYS 13 HD2 0.10 0.18 -0.04 -0.04 1.69 1.89 2jrrA11 LYS 13 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 2jrrA11 LYS 13 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 2jrrA11 LYS 13 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2jrrA11 SER 14 H 0.02 0.16 0.13 -0.55 8.46 8.22 2jrrA11 SER 14 HA 0.04 0.15 0.58 -0.75 4.49 4.51 2jrrA11 SER 14 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2jrrA11 SER 14 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 2jrrA11 ARG 15 H 0.05 0.02 -0.05 -0.55 8.46 7.93 2jrrA11 ARG 15 HA 0.14 0.45 0.98 -0.75 4.34 5.15 2jrrA11 ARG 15 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 2jrrA11 ARG 15 HB3 0.27 0.01 -0.09 -0.04 1.80 1.95 2jrrA11 ARG 15 HG2 0.03 0.05 -0.20 -0.04 1.67 1.51 2jrrA11 ARG 15 HG3 -0.01 -0.11 -0.21 -0.04 1.67 1.29 2jrrA11 ARG 15 HD2 -0.20 -0.01 -0.03 -0.04 3.22 2.93 2jrrA11 ARG 15 HD3 -0.30 0.02 -0.08 -0.04 3.22 2.82 2jrrA11 VAL 16 H 0.08 0.51 0.23 -0.55 8.24 8.51 2jrrA11 VAL 16 HA -0.04 0.17 0.83 -0.75 4.13 4.33 2jrrA11 VAL 16 HB -0.42 -0.01 -0.02 -0.04 2.12 1.63 2jrrA11 VAL 16 HG13 -0.76 0.02 -0.13 -0.04 0.97 0.06 2jrrA11 VAL 16 HG23 -0.20 0.01 -0.25 -0.04 0.95 0.46 2jrrA11 ALA 17 H -0.31 0.16 0.10 -0.55 8.40 7.80 2jrrA11 ALA 17 HA -0.49 0.33 0.69 -0.75 4.34 4.12 2jrrA11 ALA 17 HB3 -0.61 -0.00 0.05 -0.04 1.41 0.80 2jrrA11 CYS 18 H -0.12 0.55 0.30 -0.55 8.50 8.69 2jrrA11 CYS 18 HA 0.16 0.11 0.52 -0.75 4.58 4.61 2jrrA11 CYS 18 HB2 0.04 0.08 0.09 -0.04 2.97 3.13 2jrrA11 CYS 18 HB3 0.14 -0.29 0.20 -0.04 2.97 2.98 2jrrA11 ASP 19 H -0.06 -0.00 0.09 -0.55 8.40 7.88 2jrrA11 ASP 19 HA -1.42 -0.03 0.41 -0.75 4.63 2.84 2jrrA11 ASP 19 HB2 -0.31 -0.06 -0.16 -0.04 2.71 2.14 2jrrA11 ASP 19 HB3 -0.35 0.13 0.31 -0.04 2.70 2.75 2jrrA11 GLY 20 H -0.54 0.07 0.15 -0.55 8.43 7.57 2jrrA11 GLY 20 HA2 -0.60 0.53 0.92 -0.51 4.01 4.34 2jrrA11 GLY 20 HA3 -0.40 -0.01 0.26 -0.51 4.01 3.35 2jrrA11 GLY 21 H -0.11 0.22 0.05 -0.55 8.43 8.05 2jrrA11 GLY 21 HA2 0.02 0.04 0.25 -0.51 4.01 3.81 2jrrA11 GLY 21 HA3 0.03 0.15 0.64 -0.51 4.01 4.32 2jrrA11 GLU 22 H -0.07 0.18 -0.02 -0.55 8.60 8.14 2jrrA11 GLU 22 HA -0.01 0.25 0.69 -0.75 4.29 4.46 2jrrA11 GLU 22 HB2 -0.00 0.16 -0.28 -0.04 2.09 1.93 2jrrA11 GLU 22 HB3 -0.02 -0.10 -0.10 -0.04 1.99 1.73 2jrrA11 GLU 22 HG2 -0.01 -0.20 0.11 -0.04 2.34 2.20 2jrrA11 GLU 22 HG3 -0.00 0.12 0.10 -0.04 2.34 2.52 2jrrA11 GLY 23 H -0.01 0.21 0.11 -0.55 8.43 8.19 2jrrA11 GLY 23 HA2 -0.02 0.14 0.41 -0.51 4.01 4.04 2jrrA11 GLY 23 HA3 -0.02 0.07 0.34 -0.51 4.01 3.89 2jrrA11 ALA 24 H -0.03 0.09 -0.11 -0.55 8.40 7.81 2jrrA11 ALA 24 HA -0.04 0.14 0.45 -0.75 4.34 4.14 2jrrA11 ALA 24 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2jrrA11 LEU 25 H -0.07 -0.00 -0.70 -0.55 8.37 7.05 2jrrA11 LEU 25 HA -0.19 0.20 0.63 -0.75 4.35 4.24 2jrrA11 LEU 25 HB2 -0.10 -0.25 -0.02 -0.04 1.64 1.23 2jrrA11 LEU 25 HB3 -0.28 -0.03 -0.11 -0.04 1.64 1.18 2jrrA11 LEU 25 HG -0.04 -0.08 -0.21 -0.04 1.64 1.26 2jrrA11 LEU 25 HD13 0.06 0.02 -0.13 -0.04 0.93 0.84 2jrrA11 LEU 25 HD23 -0.11 0.04 -0.15 -0.04 0.89 0.63 2jrrA11 GLY 26 H -0.09 0.30 -0.54 -0.55 8.43 7.55 2jrrA11 GLY 26 HA2 -0.07 -0.05 0.47 -0.51 4.01 3.85 2jrrA11 GLY 26 HA3 -0.03 0.03 0.35 -0.51 4.01 3.85 2jrrA11 HIS 27 H -0.42 0.59 -0.28 -0.55 8.41 7.75 2jrrA11 HIS 27 HA -0.18 0.24 0.40 -0.75 4.63 4.34 2jrrA11 HIS 27 HB2 -0.12 0.03 -0.01 -0.04 3.26 3.12 2jrrA11 HIS 27 HB3 -0.19 -0.08 0.08 -0.04 3.20 2.97 2jrrA11 HIS 27 HD2 -0.06 -0.08 -0.12 -0.04 6.97 6.66 2jrrA11 HIS 27 HE1 -0.00 -0.21 -0.19 -0.04 7.75 7.30 2jrrA11 PRO 28 HA -0.06 0.10 0.35 -0.51 4.44 4.32 2jrrA11 PRO 28 HB2 -0.07 -0.07 0.05 -0.04 2.28 2.15 2jrrA11 PRO 28 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 2jrrA11 PRO 28 HG2 -0.10 0.02 0.04 -0.04 2.03 1.94 2jrrA11 PRO 28 HG3 -0.08 0.09 -0.05 -0.04 2.03 1.95 2jrrA11 PRO 28 HD2 -0.18 0.04 0.07 -0.04 3.68 3.57 2jrrA11 PRO 28 HD3 -0.18 0.01 -0.24 -0.04 3.65 3.19 2jrrA11 ARG 29 H -0.13 0.10 -0.20 -0.55 8.46 7.69 2jrrA11 ARG 29 HA -0.32 0.06 0.24 -0.75 4.34 3.56 2jrrA11 ARG 29 HB2 -0.02 0.22 -0.22 -0.04 1.90 1.84 2jrrA11 ARG 29 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 2jrrA11 ARG 29 HG2 0.20 -0.04 0.01 -0.04 1.67 1.80 2jrrA11 ARG 29 HG3 0.19 -0.08 -0.08 -0.04 1.67 1.65 2jrrA11 ARG 29 HD2 -0.24 -0.04 0.02 -0.04 3.22 2.92 2jrrA11 ARG 29 HD3 0.01 0.21 0.16 -0.04 3.22 3.55 2jrrA11 VAL 30 H -0.42 0.25 -0.08 -0.55 8.24 7.45 2jrrA11 VAL 30 HA -0.06 0.16 0.79 -0.75 4.13 4.27 2jrrA11 VAL 30 HB -0.14 0.02 -0.06 -0.04 2.12 1.90 2jrrA11 VAL 30 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 2jrrA11 VAL 30 HG23 -0.09 -0.02 -0.24 -0.04 0.95 0.56 2jrrA11 TRP 31 H 0.18 0.19 0.03 -0.55 7.97 7.82 2jrrA11 TRP 31 HA -0.02 0.26 0.52 -0.75 4.62 4.62 2jrrA11 TRP 31 HB2 -0.01 -0.01 0.06 -0.04 3.23 3.23 2jrrA11 TRP 31 HB3 -0.02 0.01 -0.14 -0.04 3.23 3.04 2jrrA11 TRP 31 HD1 -0.01 0.03 -0.10 -0.04 7.22 7.09 2jrrA11 TRP 31 HE1 -0.01 0.04 -0.10 -0.04 10.20 10.09 2jrrA11 TRP 31 HE3 -0.04 -0.06 -0.49 -0.04 7.59 6.96 2jrrA11 TRP 31 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.36 2jrrA11 TRP 31 HZ3 -0.04 0.17 -0.07 -0.04 7.13 7.14 2jrrA11 TRP 31 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.09 2jrrA11 LEU 32 H 0.10 0.70 0.36 -0.55 8.37 8.98 2jrrA11 LEU 32 HA 0.09 0.14 0.96 -0.75 4.35 4.79 2jrrA11 LEU 32 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 2jrrA11 LEU 32 HB3 0.07 0.03 -0.06 -0.04 1.64 1.64 2jrrA11 LEU 32 HG 0.07 0.03 0.04 -0.04 1.64 1.73 2jrrA11 LEU 32 HD13 0.06 -0.01 -0.29 -0.04 0.93 0.64 2jrrA11 LEU 32 HD23 0.11 -0.02 0.00 -0.04 0.89 0.94 2jrrA11 GLN 33 H 0.05 0.16 0.11 -0.55 8.47 8.24 2jrrA11 GLN 33 HA 0.04 0.17 0.65 -0.75 4.36 4.47 2jrrA11 GLN 33 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.11 2jrrA11 GLN 33 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 2jrrA11 GLN 33 HG2 -0.01 -0.04 -0.08 -0.04 2.40 2.24 2jrrA11 GLN 33 HG3 -0.01 0.01 -0.44 -0.04 2.39 1.92 2jrrA11 GLN 33 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 2jrrA11 GLN 33 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.55 2jrrA11 ILE 34 H 0.03 0.76 0.30 -0.55 8.25 8.79 2jrrA11 ILE 34 HA -0.01 0.12 0.48 -0.75 4.18 4.01 2jrrA11 ILE 34 HB 0.04 -0.10 0.16 -0.04 1.89 1.95 2jrrA11 ILE 34 HG12 0.12 -0.04 -0.08 -0.04 1.49 1.45 2jrrA11 ILE 34 HG13 0.07 0.25 0.10 -0.04 1.21 1.58 2jrrA11 ILE 34 HG23 0.05 -0.03 -0.35 -0.04 0.93 0.56 2jrrA11 ILE 34 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.87 2jrrA11 PRO 35 HA -0.04 0.11 0.58 -0.51 4.44 4.58 2jrrA11 PRO 35 HB2 -0.09 -0.14 0.09 -0.04 2.28 2.10 2jrrA11 PRO 35 HB3 -0.07 0.13 0.13 -0.04 2.02 2.17 2jrrA11 PRO 35 HG2 -0.23 -0.20 0.25 -0.04 2.03 1.81 2jrrA11 PRO 35 HG3 -0.19 0.11 0.17 -0.04 2.03 2.09 2jrrA11 PRO 35 HD2 -0.16 0.20 0.25 -0.04 3.68 3.93 2jrrA11 PRO 35 HD3 -0.10 0.37 0.37 -0.04 3.65 4.24 2jrrA11 GLU 36 H -0.02 0.24 0.18 -0.55 8.60 8.45 2jrrA11 GLU 36 HA -0.00 0.07 0.43 -0.75 4.29 4.03 2jrrA11 GLU 36 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 2jrrA11 GLU 36 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2jrrA11 GLU 36 HG2 0.00 0.04 -0.06 -0.04 2.34 2.27 2jrrA11 GLU 36 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 2jrrA11 ASP 37 H -0.04 -0.02 -0.39 -0.55 8.40 7.40 2jrrA11 ASP 37 HA -0.02 0.10 0.34 -0.75 4.63 4.30 2jrrA11 ASP 37 HB2 -0.08 -0.01 0.00 -0.04 2.71 2.59 2jrrA11 ASP 37 HB3 -0.04 0.06 0.04 -0.04 2.70 2.71 2jrrA11 THR 38 H -0.11 0.15 -0.26 -0.55 8.28 7.51 2jrrA11 THR 38 HA -0.06 0.22 0.85 -0.75 4.39 4.65 2jrrA11 THR 38 HB -0.81 0.01 0.04 -0.04 4.32 3.52 2jrrA11 THR 38 HG23 -0.32 -0.01 -0.03 -0.04 1.22 0.81 2jrrA11 GLY 39 H -0.09 0.54 0.20 -0.55 8.43 8.53 2jrrA11 GLY 39 HA2 0.06 -0.02 0.32 -0.51 4.01 3.85 2jrrA11 GLY 39 HA3 0.15 0.09 0.78 -0.51 4.01 4.52 2jrrA11 TRP 40 H -0.26 0.14 0.00 -0.55 7.97 7.30 2jrrA11 TRP 40 HA 0.07 0.30 0.82 -0.75 4.62 5.06 2jrrA11 TRP 40 HB2 0.04 -0.01 -0.27 -0.04 3.23 2.95 2jrrA11 TRP 40 HB3 0.03 0.03 -0.31 -0.04 3.23 2.94 2jrrA11 TRP 40 HD1 0.02 0.10 -0.34 -0.04 7.22 6.96 2jrrA11 TRP 40 HE1 0.01 0.05 -0.08 -0.04 10.20 10.15 2jrrA11 TRP 40 HE3 0.04 0.01 -0.52 -0.04 7.59 7.07 2jrrA11 TRP 40 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.36 2jrrA11 TRP 40 HZ3 0.02 -0.04 -0.17 -0.04 7.13 6.90 2jrrA11 TRP 40 HH2 0.01 0.00 -0.08 -0.04 7.19 7.09 2jrrA11 VAL 41 H 0.44 0.55 0.23 -0.55 8.24 8.91 2jrrA11 VAL 41 HA -0.04 0.11 0.68 -0.75 4.13 4.13 2jrrA11 VAL 41 HB 0.04 0.03 -0.17 -0.04 2.12 1.98 2jrrA11 VAL 41 HG13 0.25 0.02 -0.12 -0.04 0.97 1.07 2jrrA11 VAL 41 HG23 0.07 0.02 -0.05 -0.04 0.95 0.95 2jrrA11 GLU 42 H 0.21 0.16 0.13 -0.55 8.60 8.56 2jrrA11 GLU 42 HA 0.24 0.42 0.96 -0.75 4.29 5.16 2jrrA11 GLU 42 HB2 0.18 0.05 -0.12 -0.04 2.09 2.15 2jrrA11 GLU 42 HB3 0.48 0.00 -0.08 -0.04 1.99 2.35 2jrrA11 GLU 42 HG2 0.20 -0.05 0.09 -0.04 2.34 2.54 2jrrA11 GLU 42 HG3 0.15 -0.03 -0.15 -0.04 2.34 2.27 2jrrA11 CYS 43 H 0.17 0.48 0.17 -0.55 8.50 8.77 2jrrA11 CYS 43 HA 0.20 0.27 0.95 -0.75 4.58 5.25 2jrrA11 CYS 43 HB2 0.27 -0.12 0.12 -0.04 2.97 3.20 2jrrA11 CYS 43 HB3 0.47 0.15 0.04 -0.04 2.97 3.59 2jrrA11 PRO 44 HA 0.01 0.12 0.26 -0.51 4.44 4.32 2jrrA11 PRO 44 HB2 -0.14 0.05 0.16 -0.04 2.28 2.31 2jrrA11 PRO 44 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2jrrA11 PRO 44 HG2 0.05 -0.00 0.01 -0.04 2.03 2.05 2jrrA11 PRO 44 HG3 0.04 0.08 0.08 -0.04 2.03 2.18 2jrrA11 PRO 44 HD2 0.17 0.01 0.24 -0.04 3.68 4.07 2jrrA11 PRO 44 HD3 0.11 0.32 0.20 -0.04 3.65 4.23 2jrrA11 TYR 45 H 0.19 -0.09 -0.96 -0.55 8.29 6.88 2jrrA11 TYR 45 HA 0.01 0.27 0.97 -0.75 4.56 5.06 2jrrA11 TYR 45 HB2 0.01 -0.17 0.16 -0.04 3.06 3.01 2jrrA11 TYR 45 HB3 -0.03 0.32 0.17 -0.04 2.98 3.41 2jrrA11 TYR 45 HD2 -0.02 0.04 0.03 -0.04 7.15 7.16 2jrrA11 TYR 45 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 2jrrA11 CYS 46 H 0.20 -0.06 0.14 -0.55 8.50 8.23 2jrrA11 CYS 46 HA 0.09 0.25 0.75 -0.75 4.58 4.91 2jrrA11 CYS 46 HB2 0.18 -0.04 0.00 -0.04 2.97 3.07 2jrrA11 CYS 46 HB3 0.16 -0.06 0.06 -0.04 2.97 3.08 2jrrA11 ASP 47 H 0.08 0.28 0.09 -0.55 8.40 8.29 2jrrA11 ASP 47 HA 0.03 0.02 0.25 -0.75 4.63 4.18 2jrrA11 ASP 47 HB2 -0.00 0.20 -0.14 -0.04 2.71 2.73 2jrrA11 ASP 47 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 2jrrA11 CYS 48 H -0.01 -0.11 -0.36 -0.55 8.50 7.47 2jrrA11 CYS 48 HA -0.18 0.19 0.53 -0.75 4.58 4.36 2jrrA11 CYS 48 HB2 -0.62 -0.18 0.04 -0.04 2.97 2.18 2jrrA11 CYS 48 HB3 -0.57 0.06 0.01 -0.04 2.97 2.43 2jrrA11 LYS 49 H -0.23 0.65 0.15 -0.55 8.42 8.43 2jrrA11 LYS 49 HA 0.00 0.15 0.76 -0.75 4.32 4.48 2jrrA11 LYS 49 HB2 -0.21 0.06 -0.10 -0.04 1.87 1.58 2jrrA11 LYS 49 HB3 -0.19 -0.02 -0.05 -0.04 1.79 1.49 2jrrA11 LYS 49 HG2 -0.20 -0.06 -0.28 -0.04 1.46 0.88 2jrrA11 LYS 49 HG3 -0.43 -0.01 -0.20 -0.04 1.46 0.77 2jrrA11 LYS 49 HD2 -0.63 0.03 -0.10 -0.04 1.69 0.95 2jrrA11 LYS 49 HD3 -0.39 -0.05 -0.08 -0.04 1.68 1.12 2jrrA11 LYS 49 HE2 -0.84 -0.01 -0.13 -0.04 2.99 1.96 2jrrA11 LYS 49 HE3 -2.47 -0.00 -0.14 -0.04 2.99 0.33 2jrrA11 TYR 50 H 0.14 0.78 0.26 -0.55 8.29 8.92 2jrrA11 TYR 50 HA 0.08 0.19 0.61 -0.75 4.56 4.69 2jrrA11 TYR 50 HB2 0.13 -0.05 0.21 -0.04 3.06 3.30 2jrrA11 TYR 50 HB3 0.09 0.03 0.02 -0.04 2.98 3.07 2jrrA11 TYR 50 HD2 0.08 0.07 -0.07 -0.04 7.15 7.19 2jrrA11 TYR 50 HE2 0.05 -0.06 -0.07 -0.04 6.85 6.73 2jrrA11 VAL 51 H 0.13 0.48 0.32 -0.55 8.24 8.62 2jrrA11 VAL 51 HA 0.26 0.17 0.91 -0.75 4.13 4.71 2jrrA11 VAL 51 HB 0.07 -0.10 -0.04 -0.04 2.12 2.01 2jrrA11 VAL 51 HG13 0.10 0.04 -0.33 -0.04 0.97 0.73 2jrrA11 VAL 51 HG23 0.03 0.03 -0.11 -0.04 0.95 0.86 2jrrA11 LEU 52 H 0.15 0.58 0.25 -0.55 8.37 8.81 2jrrA11 LEU 52 HA 0.08 0.20 0.55 -0.75 4.35 4.42 2jrrA11 LEU 52 HB2 0.08 0.02 -0.04 -0.04 1.64 1.65 2jrrA11 LEU 52 HB3 0.07 -0.08 0.09 -0.04 1.64 1.69 2jrrA11 LEU 52 HG 0.04 0.02 -0.44 -0.04 1.64 1.22 2jrrA11 LEU 52 HD13 0.04 0.03 -0.34 -0.04 0.93 0.62 2jrrA11 LEU 52 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.71 2jrrA11 LYS 53 H 0.05 0.81 0.31 -0.55 8.42 9.04 2jrrA11 LYS 53 HA 0.03 -0.09 0.36 -0.75 4.32 3.87 2jrrA11 LYS 53 HB2 0.03 0.04 -0.19 -0.04 1.87 1.71 2jrrA11 LYS 53 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.75 2jrrA11 LYS 53 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.24 2jrrA11 LYS 53 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.32 2jrrA11 LYS 53 HD2 0.01 0.06 -0.10 -0.04 1.69 1.62 2jrrA11 LYS 53 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 2jrrA11 LYS 53 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2jrrA11 LYS 53 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2jrrA11 GLY 54 H 0.02 0.02 0.21 -0.55 8.43 8.14 2jrrA11 GLY 54 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2jrrA11 GLY 54 HA3 -0.00 0.19 0.80 -0.51 4.01 4.50 2jrrA11 SER 55 H 0.04 0.41 -0.02 -0.55 8.46 8.34 2jrrA11 SER 55 HA 0.03 0.19 0.66 -0.75 4.49 4.61 2jrrA11 SER 55 HB2 0.05 0.01 -0.01 -0.04 3.95 3.96 2jrrA11 SER 55 HB3 0.07 0.13 0.17 -0.04 3.93 4.25 2jrrA11 LYS 56 H 0.05 0.17 0.13 -0.55 8.42 8.22 2jrrA11 LYS 56 HA 0.05 0.15 0.34 -0.75 4.32 4.11 2jrrA11 LYS 56 HB2 0.06 0.09 -0.03 -0.04 1.87 1.95 2jrrA11 LYS 56 HB3 0.05 0.02 0.10 -0.04 1.79 1.92 2jrrA11 LYS 56 HG2 0.04 0.01 0.01 -0.04 1.46 1.47 2jrrA11 LYS 56 HG3 0.03 -0.06 0.09 -0.04 1.46 1.48 2jrrA11 LYS 56 HD2 0.03 0.13 0.00 -0.04 1.69 1.81 2jrrA11 LYS 56 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2jrrA11 LYS 56 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2jrrA11 LYS 56 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2jrrA11 ALA 57 H 0.10 -0.04 -0.32 -0.55 8.40 7.59 2jrrA11 ALA 57 HA 0.10 0.20 0.77 -0.75 4.34 4.66 2jrrA11 ALA 57 HB3 0.22 0.06 0.02 -0.04 1.41 1.67 2jrrA11 ASP 58 H 0.06 0.40 -0.42 -0.55 8.40 7.89 2jrrA11 ASP 58 HA 0.04 0.16 0.73 -0.75 4.63 4.81 2jrrA11 ASP 58 HB2 0.05 0.12 -0.22 -0.04 2.71 2.62 2jrrA11 ASP 58 HB3 0.04 -0.04 0.17 -0.04 2.70 2.83 2jrrA11 ALA 59 H 0.03 0.02 0.13 -0.55 8.40 8.03 2jrrA11 ALA 59 HA 0.03 -0.02 0.30 -0.75 4.34 3.90 2jrrA11 ALA 59 HB3 0.06 0.10 0.02 -0.04 1.41 1.55 2jrrA11 LEU 60 H 0.03 0.02 -0.03 -0.55 8.37 7.85 2jrrA11 LEU 60 HA 0.06 0.19 0.33 -0.75 4.35 4.17 2jrrA11 LEU 60 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 2jrrA11 LEU 60 HB3 0.04 0.02 0.06 -0.04 1.64 1.72 2jrrA11 LEU 60 HG 0.03 0.11 -0.10 -0.04 1.64 1.63 2jrrA11 LEU 60 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2jrrA11 LEU 60 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 2jrrA11 GLU 61 H 0.02 0.01 -0.31 -0.55 8.60 7.77 2jrrA11 GLU 61 HA -0.18 0.07 0.59 -0.75 4.29 4.02 2jrrA11 GLU 61 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 2jrrA11 GLU 61 HB3 -0.14 0.02 0.20 -0.04 1.99 2.03 2jrrA11 GLU 61 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 2jrrA11 GLU 61 HG3 0.01 -0.09 0.01 -0.04 2.34 2.24 2jrrA11 HIS 62 H 0.11 0.62 -0.30 -0.55 8.41 8.30 2jrrA11 HIS 62 HA 0.04 0.13 0.18 -0.75 4.63 4.23 2jrrA11 HIS 62 HB2 0.05 0.12 0.06 -0.04 3.26 3.45 2jrrA11 HIS 62 HB3 0.07 -0.05 0.04 -0.04 3.20 3.22 2jrrA11 HIS 62 HD2 0.08 0.06 0.01 -0.04 6.97 7.07 2jrrA11 HIS 62 HE1 0.08 -0.03 -0.03 -0.04 7.75 7.73 2jrrA11 HIS 63 H -0.05 0.04 -0.30 -0.55 8.41 7.55 2jrrA11 HIS 63 HA -0.12 0.14 0.58 -0.75 4.63 4.47 2jrrA11 HIS 63 HB2 -0.01 0.00 0.05 -0.04 3.26 3.26 2jrrA11 HIS 63 HB3 0.03 0.00 0.04 -0.04 3.20 3.23 2jrrA11 HIS 63 HD2 0.01 -0.00 -0.24 -0.04 6.97 6.69 2jrrA11 HIS 63 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2jrrA11 HIS 64 H -0.54 0.24 -0.47 -0.55 8.41 7.09 2jrrA11 HIS 64 HA -0.22 0.09 0.81 -0.75 4.63 4.55 2jrrA11 HIS 64 HB2 -0.20 -0.03 -0.09 -0.04 3.26 2.90 2jrrA11 HIS 64 HB3 -0.35 -0.03 0.10 -0.04 3.20 2.88 2jrrA11 HIS 64 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.90 2jrrA11 HIS 64 HE1 0.01 -0.10 -0.05 -0.04 7.75 7.56 2jrrA11 HIS 65 H -0.30 0.10 0.07 -0.55 8.41 7.74 2jrrA11 HIS 65 HA -0.12 0.22 0.60 -0.75 4.63 4.58 2jrrA11 HIS 65 HB2 -0.07 -0.07 0.07 -0.04 3.26 3.15 2jrrA11 HIS 65 HB3 -0.07 0.00 -0.01 -0.04 3.20 3.09 2jrrA11 HIS 65 HD2 -0.10 0.02 -0.16 -0.04 6.97 6.67 2jrrA11 HIS 65 HE1 -0.10 -0.04 -0.00 -0.04 7.75 7.56 2jrrA11 HIS 66 H -0.04 0.04 0.07 -0.55 8.41 7.93 2jrrA11 HIS 66 HA -0.27 0.08 0.58 -0.75 4.63 4.26 2jrrA11 HIS 66 HB2 -0.08 0.02 0.11 -0.04 3.26 3.27 2jrrA11 HIS 66 HB3 -0.07 -0.01 0.19 -0.04 3.20 3.26 2jrrA11 HIS 66 HD2 -0.11 0.02 -0.00 -0.04 6.97 6.83 2jrrA11 HIS 66 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2jrrA11 HIS 67 H -0.86 0.26 0.14 -0.55 8.41 7.40 2jrrA11 HIS 67 HA -0.13 0.18 0.41 -0.75 4.63 4.33 2jrrA11 HIS 67 HB2 -0.06 -0.02 0.04 -0.04 3.26 3.18 2jrrA11 HIS 67 HB3 -0.13 0.07 -0.08 -0.04 3.20 3.03 2jrrA11 HIS 67 HD2 -0.08 0.17 0.10 -0.04 6.97 7.12 2jrrA11 HIS 67 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.68