============================================================================= 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 11.935 10.719 3.730 -99.200 -91.000 TRP 31 1.040 12.121 -0.897 0.939 -99.200 -91.000 TRP6 31 1.020 11.570 -2.149 -0.983 -99.200 -91.000 TRP 40 1.040 -5.922 3.254 2.766 -99.200 -91.000 TRP6 40 1.020 -5.106 5.043 4.068 -99.200 -91.000 TYR 45 0.840 9.589 9.461 7.446 -99.200 -91.000 TYR 50 0.840 4.071 4.834 -0.964 -99.200 -91.000 HIS 62 0.900 -7.535 7.972 -10.937 -99.200 -91.000 HIS 63 0.900 -10.910 1.560 -15.700 -99.200 -91.000 HIS 64 0.900 -6.546 4.531 -21.315 -99.200 -91.000 HIS 65 0.900 -12.417 11.047 -16.278 -99.200 -91.000 HIS 66 0.900 -5.398 14.052 -14.645 -99.200 -91.000 HIS 67 0.900 -11.728 18.479 -17.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA2 MET 1 HA -0.00 -0.04 0.20 -0.75 4.52 3.93 2jrrA2 MET 1 HB2 0.00 -0.10 0.12 -0.04 2.15 2.13 2jrrA2 MET 1 HB3 0.00 -0.01 -0.02 -0.04 2.03 1.96 2jrrA2 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 2jrrA2 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.58 2jrrA2 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2jrrA2 THR 2 H -0.00 0.17 0.11 -0.55 8.28 8.00 2jrrA2 THR 2 HA -0.00 0.16 0.91 -0.75 4.39 4.71 2jrrA2 THR 2 HB -0.00 -0.14 0.09 -0.04 4.32 4.23 2jrrA2 THR 2 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 2jrrA2 ILE 3 H -0.00 0.12 0.15 -0.55 8.25 7.97 2jrrA2 ILE 3 HA -0.01 0.23 0.84 -0.75 4.18 4.49 2jrrA2 ILE 3 HB -0.01 0.01 0.00 -0.04 1.89 1.86 2jrrA2 ILE 3 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 2jrrA2 ILE 3 HG13 -0.00 -0.01 -0.09 -0.04 1.21 1.06 2jrrA2 ILE 3 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2jrrA2 ILE 3 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 2jrrA2 GLN 4 H -0.00 -0.03 0.03 -0.55 8.47 7.93 2jrrA2 GLN 4 HA -0.00 0.02 0.35 -0.75 4.36 3.97 2jrrA2 GLN 4 HB2 -0.01 0.13 0.17 -0.04 2.15 2.40 2jrrA2 GLN 4 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 2jrrA2 GLN 4 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.29 2jrrA2 GLN 4 HG3 -0.00 -0.04 -0.46 -0.04 2.39 1.84 2jrrA2 GLN 4 HE21 0.00 0.00 -0.06 -0.04 6.97 6.88 2jrrA2 GLN 4 HE22 0.00 -0.00 -0.10 -0.04 7.69 7.54 2jrrA2 ALA 5 H -0.01 0.41 0.25 -0.55 8.40 8.50 2jrrA2 ALA 5 HA -0.03 0.06 0.33 -0.75 4.34 3.94 2jrrA2 ALA 5 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.25 2jrrA2 PRO 6 HA -0.04 0.09 0.36 -0.51 4.44 4.34 2jrrA2 PRO 6 HB2 -0.08 -0.01 0.11 -0.04 2.28 2.25 2jrrA2 PRO 6 HB3 -0.04 0.01 -0.04 -0.04 2.02 1.91 2jrrA2 PRO 6 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 2jrrA2 PRO 6 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.01 2jrrA2 PRO 6 HD2 -0.05 0.10 0.11 -0.04 3.68 3.80 2jrrA2 PRO 6 HD3 -0.03 0.08 0.14 -0.04 3.65 3.80 2jrrA2 GLU 7 H -0.04 0.39 0.36 -0.55 8.60 8.76 2jrrA2 GLU 7 HA -0.04 -0.02 0.39 -0.75 4.29 3.86 2jrrA2 GLU 7 HB2 -0.04 0.07 0.24 -0.04 2.09 2.32 2jrrA2 GLU 7 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.86 2jrrA2 GLU 7 HG2 -0.02 0.09 0.12 -0.04 2.34 2.49 2jrrA2 GLU 7 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 2jrrA2 THR 8 H -0.04 0.09 0.22 -0.55 8.28 8.01 2jrrA2 THR 8 HA -0.09 0.28 0.81 -0.75 4.39 4.64 2jrrA2 THR 8 HB 0.00 -0.03 0.13 -0.04 4.32 4.37 2jrrA2 THR 8 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.98 2jrrA2 LYS 9 H -0.03 0.59 0.38 -0.55 8.42 8.80 2jrrA2 LYS 9 HA 0.03 0.15 0.96 -0.75 4.32 4.71 2jrrA2 LYS 9 HB2 -0.02 0.04 -0.19 -0.04 1.87 1.66 2jrrA2 LYS 9 HB3 0.15 -0.07 0.05 -0.04 1.79 1.88 2jrrA2 LYS 9 HG2 0.11 0.01 -0.24 -0.04 1.46 1.30 2jrrA2 LYS 9 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 2jrrA2 LYS 9 HD2 0.17 0.01 -0.10 -0.04 1.69 1.73 2jrrA2 LYS 9 HD3 0.31 -0.04 -0.10 -0.04 1.68 1.82 2jrrA2 LYS 9 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 2jrrA2 LYS 9 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 2jrrA2 ILE 10 H 0.04 0.18 0.12 -0.55 8.25 8.05 2jrrA2 ILE 10 HA 0.05 0.24 0.74 -0.75 4.18 4.46 2jrrA2 ILE 10 HB 0.02 -0.00 0.18 -0.04 1.89 2.05 2jrrA2 ILE 10 HG12 0.03 0.01 -0.03 -0.04 1.49 1.46 2jrrA2 ILE 10 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.12 2jrrA2 ILE 10 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 2jrrA2 ILE 10 HD13 0.00 0.00 -0.18 -0.04 0.88 0.67 2jrrA2 VAL 11 H 0.07 0.72 0.41 -0.55 8.24 8.90 2jrrA2 VAL 11 HA 0.04 0.18 0.89 -0.75 4.13 4.48 2jrrA2 VAL 11 HB 0.02 -0.16 0.12 -0.04 2.12 2.06 2jrrA2 VAL 11 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 2jrrA2 VAL 11 HG23 0.06 0.06 -0.17 -0.04 0.95 0.85 2jrrA2 ASP 12 H 0.03 0.15 0.19 -0.55 8.40 8.21 2jrrA2 ASP 12 HA 0.03 0.22 0.86 -0.75 4.63 4.98 2jrrA2 ASP 12 HB2 0.03 -0.00 0.06 -0.04 2.71 2.75 2jrrA2 ASP 12 HB3 0.02 0.04 0.14 -0.04 2.70 2.86 2jrrA2 LYS 13 H 0.03 0.04 0.01 -0.55 8.42 7.94 2jrrA2 LYS 13 HA 0.04 0.21 0.92 -0.75 4.32 4.74 2jrrA2 LYS 13 HB2 0.06 0.02 0.07 -0.04 1.87 1.98 2jrrA2 LYS 13 HB3 0.09 -0.06 0.04 -0.04 1.79 1.82 2jrrA2 LYS 13 HG2 0.05 -0.05 -0.23 -0.04 1.46 1.19 2jrrA2 LYS 13 HG3 0.08 0.04 -0.00 -0.04 1.46 1.53 2jrrA2 LYS 13 HD2 0.06 -0.03 0.06 -0.04 1.69 1.73 2jrrA2 LYS 13 HD3 0.04 0.09 0.10 -0.04 1.68 1.87 2jrrA2 LYS 13 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 2jrrA2 LYS 13 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.99 2jrrA2 SER 14 H 0.04 0.19 0.12 -0.55 8.46 8.26 2jrrA2 SER 14 HA 0.04 0.09 0.41 -0.75 4.49 4.28 2jrrA2 SER 14 HB2 0.03 -0.01 0.06 -0.04 3.95 3.99 2jrrA2 SER 14 HB3 0.02 0.09 0.11 -0.04 3.93 4.12 2jrrA2 ARG 15 H 0.09 0.00 -0.23 -0.55 8.46 7.77 2jrrA2 ARG 15 HA 0.13 0.39 0.94 -0.75 4.34 5.05 2jrrA2 ARG 15 HB2 0.24 -0.04 0.09 -0.04 1.90 2.15 2jrrA2 ARG 15 HB3 0.36 0.04 -0.07 -0.04 1.80 2.08 2jrrA2 ARG 15 HG2 0.08 0.08 -0.12 -0.04 1.67 1.67 2jrrA2 ARG 15 HG3 0.07 -0.13 -0.10 -0.04 1.67 1.47 2jrrA2 ARG 15 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.17 2jrrA2 ARG 15 HD3 -0.00 0.03 -0.06 -0.04 3.22 3.15 2jrrA2 VAL 16 H 0.00 0.62 0.17 -0.55 8.24 8.48 2jrrA2 VAL 16 HA -0.33 0.12 0.88 -0.75 4.13 4.05 2jrrA2 VAL 16 HB -0.49 -0.03 0.00 -0.04 2.12 1.56 2jrrA2 VAL 16 HG13 -0.61 0.05 -0.10 -0.04 0.97 0.27 2jrrA2 VAL 16 HG23 -0.08 -0.00 -0.28 -0.04 0.95 0.55 2jrrA2 ALA 17 H -1.07 0.14 0.14 -0.55 8.40 7.06 2jrrA2 ALA 17 HA -1.50 0.13 0.62 -0.75 4.34 2.84 2jrrA2 ALA 17 HB3 -1.34 0.01 0.06 -0.04 1.41 0.10 2jrrA2 CYS 18 H -0.35 0.74 0.28 -0.55 8.50 8.62 2jrrA2 CYS 18 HA -0.07 0.14 0.83 -0.75 4.58 4.72 2jrrA2 CYS 18 HB2 -0.09 0.01 -0.07 -0.04 2.97 2.79 2jrrA2 CYS 18 HB3 -0.01 0.05 0.17 -0.04 2.97 3.13 2jrrA2 ASP 19 H -0.08 0.14 -0.12 -0.55 8.40 7.79 2jrrA2 ASP 19 HA 0.04 0.08 0.43 -0.75 4.63 4.42 2jrrA2 ASP 19 HB2 -0.01 -0.07 0.19 -0.04 2.71 2.78 2jrrA2 ASP 19 HB3 0.01 0.15 0.05 -0.04 2.70 2.86 2jrrA2 GLY 20 H 0.02 0.16 0.13 -0.55 8.43 8.20 2jrrA2 GLY 20 HA2 0.09 -0.03 0.21 -0.51 4.01 3.77 2jrrA2 GLY 20 HA3 -0.08 0.28 0.63 -0.51 4.01 4.33 2jrrA2 GLY 21 H -0.05 0.17 -0.10 -0.55 8.43 7.91 2jrrA2 GLY 21 HA2 -0.01 0.20 0.85 -0.51 4.01 4.54 2jrrA2 GLY 21 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.82 2jrrA2 GLU 22 H -0.02 0.09 0.10 -0.55 8.60 8.23 2jrrA2 GLU 22 HA -0.02 0.16 0.48 -0.75 4.29 4.16 2jrrA2 GLU 22 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.04 2jrrA2 GLU 22 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 2jrrA2 GLU 22 HG2 -0.01 0.01 0.09 -0.04 2.34 2.39 2jrrA2 GLU 22 HG3 -0.01 0.05 0.06 -0.04 2.34 2.39 2jrrA2 GLY 23 H -0.03 0.15 0.14 -0.55 8.43 8.14 2jrrA2 GLY 23 HA2 -0.04 0.15 0.33 -0.51 4.01 3.93 2jrrA2 GLY 23 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 2jrrA2 ALA 24 H -0.04 0.05 -0.13 -0.55 8.40 7.73 2jrrA2 ALA 24 HA -0.05 0.13 0.38 -0.75 4.34 4.04 2jrrA2 ALA 24 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2jrrA2 LEU 25 H -0.08 0.06 -0.55 -0.55 8.37 7.25 2jrrA2 LEU 25 HA -0.20 0.15 0.54 -0.75 4.35 4.09 2jrrA2 LEU 25 HB2 -0.07 -0.07 0.03 -0.04 1.64 1.48 2jrrA2 LEU 25 HB3 -0.06 -0.04 0.11 -0.04 1.64 1.61 2jrrA2 LEU 25 HG -0.03 -0.09 -0.06 -0.04 1.64 1.42 2jrrA2 LEU 25 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 2jrrA2 LEU 25 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 2jrrA2 GLY 26 H -0.17 0.33 -0.57 -0.55 8.43 7.47 2jrrA2 GLY 26 HA2 -0.19 -0.06 0.36 -0.51 4.01 3.61 2jrrA2 GLY 26 HA3 -0.13 0.01 0.21 -0.51 4.01 3.59 2jrrA2 HIS 27 H -0.22 0.51 0.27 -0.55 8.41 8.42 2jrrA2 HIS 27 HA -0.11 0.12 0.77 -0.75 4.63 4.65 2jrrA2 HIS 27 HB2 -0.14 0.19 0.26 -0.04 3.26 3.54 2jrrA2 HIS 27 HB3 -0.25 -0.14 0.12 -0.04 3.20 2.89 2jrrA2 HIS 27 HD2 -0.40 -0.01 -0.06 -0.04 6.97 6.45 2jrrA2 HIS 27 HE1 0.00 -0.23 0.00 -0.04 7.75 7.47 2jrrA2 PRO 28 HA 0.02 0.06 0.29 -0.51 4.44 4.31 2jrrA2 PRO 28 HB2 0.04 -0.10 0.12 -0.04 2.28 2.31 2jrrA2 PRO 28 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2jrrA2 PRO 28 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2jrrA2 PRO 28 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2jrrA2 PRO 28 HD2 0.02 0.06 0.16 -0.04 3.68 3.87 2jrrA2 PRO 28 HD3 0.02 0.21 0.23 -0.04 3.65 4.06 2jrrA2 ARG 29 H 0.07 0.11 -0.16 -0.55 8.46 7.92 2jrrA2 ARG 29 HA 0.12 0.03 0.32 -0.75 4.34 4.05 2jrrA2 ARG 29 HB2 0.11 0.30 0.04 -0.04 1.90 2.31 2jrrA2 ARG 29 HB3 0.11 -0.05 -0.00 -0.04 1.80 1.81 2jrrA2 ARG 29 HG2 0.39 -0.03 -0.05 -0.04 1.67 1.94 2jrrA2 ARG 29 HG3 0.20 0.00 -0.01 -0.04 1.67 1.82 2jrrA2 ARG 29 HD2 0.10 -0.00 -0.03 -0.04 3.22 3.24 2jrrA2 ARG 29 HD3 0.39 -0.03 -0.45 -0.04 3.22 3.08 2jrrA2 VAL 30 H 0.09 0.25 -0.01 -0.55 8.24 8.03 2jrrA2 VAL 30 HA 0.21 0.19 0.90 -0.75 4.13 4.68 2jrrA2 VAL 30 HB 0.12 0.03 -0.01 -0.04 2.12 2.23 2jrrA2 VAL 30 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.88 2jrrA2 VAL 30 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 2jrrA2 TRP 31 H 0.34 0.22 0.10 -0.55 7.97 8.08 2jrrA2 TRP 31 HA -0.06 0.24 1.00 -0.75 4.62 5.05 2jrrA2 TRP 31 HB2 -0.02 -0.01 0.02 -0.04 3.23 3.18 2jrrA2 TRP 31 HB3 -0.04 0.03 -0.21 -0.04 3.23 2.97 2jrrA2 TRP 31 HD1 -0.01 -0.11 -0.64 -0.04 7.22 6.41 2jrrA2 TRP 31 HE1 -0.01 0.03 -0.15 -0.04 10.20 10.03 2jrrA2 TRP 31 HE3 -0.04 -0.03 -0.46 -0.04 7.59 7.02 2jrrA2 TRP 31 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 2jrrA2 TRP 31 HZ3 -0.03 0.10 -0.07 -0.04 7.13 7.09 2jrrA2 TRP 31 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.12 2jrrA2 LEU 32 H -0.07 0.64 0.26 -0.55 8.37 8.66 2jrrA2 LEU 32 HA 0.05 0.12 0.71 -0.75 4.35 4.48 2jrrA2 LEU 32 HB2 -0.08 0.03 0.05 -0.04 1.64 1.59 2jrrA2 LEU 32 HB3 0.02 0.02 -0.07 -0.04 1.64 1.57 2jrrA2 LEU 32 HG 0.05 0.02 -0.05 -0.04 1.64 1.61 2jrrA2 LEU 32 HD13 0.02 -0.03 -0.20 -0.04 0.93 0.67 2jrrA2 LEU 32 HD23 0.15 -0.00 -0.16 -0.04 0.89 0.84 2jrrA2 GLN 33 H 0.02 0.16 0.13 -0.55 8.47 8.23 2jrrA2 GLN 33 HA 0.04 0.29 0.94 -0.75 4.36 4.87 2jrrA2 GLN 33 HB2 0.03 0.01 -0.02 -0.04 2.15 2.12 2jrrA2 GLN 33 HB3 0.00 -0.03 0.15 -0.04 2.02 2.11 2jrrA2 GLN 33 HG2 0.00 -0.03 -0.06 -0.04 2.40 2.27 2jrrA2 GLN 33 HG3 -0.00 0.03 -0.31 -0.04 2.39 2.06 2jrrA2 GLN 33 HE21 0.02 -0.05 -0.10 -0.04 6.97 6.81 2jrrA2 GLN 33 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 2jrrA2 ILE 34 H 0.02 0.73 0.23 -0.55 8.25 8.69 2jrrA2 ILE 34 HA -0.02 0.12 0.39 -0.75 4.18 3.91 2jrrA2 ILE 34 HB 0.03 -0.06 0.10 -0.04 1.89 1.92 2jrrA2 ILE 34 HG12 0.09 0.01 -0.14 -0.04 1.49 1.41 2jrrA2 ILE 34 HG13 0.04 0.10 -0.07 -0.04 1.21 1.23 2jrrA2 ILE 34 HG23 0.04 -0.04 -0.40 -0.04 0.93 0.49 2jrrA2 ILE 34 HD13 0.09 -0.01 -0.27 -0.04 0.88 0.65 2jrrA2 PRO 35 HA -0.04 0.13 0.66 -0.51 4.44 4.68 2jrrA2 PRO 35 HB2 -0.09 -0.11 0.10 -0.04 2.28 2.14 2jrrA2 PRO 35 HB3 -0.08 0.14 0.13 -0.04 2.02 2.17 2jrrA2 PRO 35 HG2 -0.22 -0.21 0.27 -0.04 2.03 1.83 2jrrA2 PRO 35 HG3 -0.20 0.13 0.18 -0.04 2.03 2.09 2jrrA2 PRO 35 HD2 -0.16 0.13 0.18 -0.04 3.68 3.79 2jrrA2 PRO 35 HD3 -0.11 0.36 0.33 -0.04 3.65 4.19 2jrrA2 GLU 36 H -0.02 0.27 0.18 -0.55 8.60 8.49 2jrrA2 GLU 36 HA 0.00 0.03 0.41 -0.75 4.29 3.98 2jrrA2 GLU 36 HB2 -0.00 0.02 0.05 -0.04 2.09 2.11 2jrrA2 GLU 36 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 2jrrA2 GLU 36 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 2jrrA2 GLU 36 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 2jrrA2 ASP 37 H -0.04 0.00 -0.40 -0.55 8.40 7.42 2jrrA2 ASP 37 HA -0.01 0.10 0.38 -0.75 4.63 4.34 2jrrA2 ASP 37 HB2 -0.07 -0.01 -0.01 -0.04 2.71 2.59 2jrrA2 ASP 37 HB3 -0.03 0.06 0.05 -0.04 2.70 2.73 2jrrA2 THR 38 H -0.09 0.22 -0.27 -0.55 8.28 7.60 2jrrA2 THR 38 HA 0.01 0.23 0.89 -0.75 4.39 4.76 2jrrA2 THR 38 HB -0.59 0.01 0.06 -0.04 4.32 3.75 2jrrA2 THR 38 HG23 -0.27 -0.00 -0.05 -0.04 1.22 0.85 2jrrA2 GLY 39 H -0.06 0.65 0.27 -0.55 8.43 8.73 2jrrA2 GLY 39 HA2 0.07 0.01 0.33 -0.51 4.01 3.90 2jrrA2 GLY 39 HA3 0.15 -0.24 0.84 -0.51 4.01 4.25 2jrrA2 TRP 40 H -0.19 0.17 0.03 -0.55 7.97 7.43 2jrrA2 TRP 40 HA 0.04 0.27 0.84 -0.75 4.62 5.01 2jrrA2 TRP 40 HB2 0.01 0.01 -0.17 -0.04 3.23 3.04 2jrrA2 TRP 40 HB3 0.01 0.02 -0.30 -0.04 3.23 2.92 2jrrA2 TRP 40 HD1 0.00 0.09 -0.35 -0.04 7.22 6.92 2jrrA2 TRP 40 HE1 0.00 0.06 -0.06 -0.04 10.20 10.16 2jrrA2 TRP 40 HE3 0.00 -0.03 -0.39 -0.04 7.59 7.12 2jrrA2 TRP 40 HZ2 -0.00 0.03 -0.05 -0.04 7.44 7.38 2jrrA2 TRP 40 HZ3 -0.01 -0.03 -0.07 -0.04 7.13 6.98 2jrrA2 TRP 40 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.12 2jrrA2 VAL 41 H 0.34 0.66 0.23 -0.55 8.24 8.92 2jrrA2 VAL 41 HA -0.21 0.09 0.57 -0.75 4.13 3.82 2jrrA2 VAL 41 HB -0.06 0.07 -0.08 -0.04 2.12 2.00 2jrrA2 VAL 41 HG13 0.17 -0.01 -0.12 -0.04 0.97 0.97 2jrrA2 VAL 41 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 2jrrA2 GLU 42 H 0.18 0.17 0.10 -0.55 8.60 8.50 2jrrA2 GLU 42 HA 0.15 0.11 0.99 -0.75 4.29 4.78 2jrrA2 GLU 42 HB2 0.13 0.09 -0.02 -0.04 2.09 2.24 2jrrA2 GLU 42 HB3 0.41 -0.03 -0.00 -0.04 1.99 2.32 2jrrA2 GLU 42 HG2 0.30 -0.07 0.05 -0.04 2.34 2.58 2jrrA2 GLU 42 HG3 0.12 0.04 -0.21 -0.04 2.34 2.25 2jrrA2 CYS 43 H 0.05 0.56 0.29 -0.55 8.50 8.85 2jrrA2 CYS 43 HA 0.11 0.14 0.55 -0.75 4.58 4.62 2jrrA2 CYS 43 HB2 0.26 0.08 0.19 -0.04 2.97 3.46 2jrrA2 CYS 43 HB3 0.09 -0.07 0.21 -0.04 2.97 3.16 2jrrA2 PRO 44 HA -0.09 0.13 0.38 -0.51 4.44 4.36 2jrrA2 PRO 44 HB2 -0.34 0.04 0.09 -0.04 2.28 2.02 2jrrA2 PRO 44 HB3 -0.15 0.03 0.10 -0.04 2.02 1.97 2jrrA2 PRO 44 HG2 -0.81 0.03 -0.01 -0.04 2.03 1.20 2jrrA2 PRO 44 HG3 -0.22 0.04 0.07 -0.04 2.03 1.87 2jrrA2 PRO 44 HD2 -0.05 0.02 0.21 -0.04 3.68 3.82 2jrrA2 PRO 44 HD3 -0.04 0.25 0.25 -0.04 3.65 4.07 2jrrA2 TYR 45 H -0.02 -0.10 -0.58 -0.55 8.29 7.04 2jrrA2 TYR 45 HA 0.01 0.24 0.81 -0.75 4.56 4.86 2jrrA2 TYR 45 HB2 -0.12 -0.20 0.15 -0.04 3.06 2.85 2jrrA2 TYR 45 HB3 0.07 0.10 0.03 -0.04 2.98 3.14 2jrrA2 TYR 45 HD2 -0.12 -0.00 0.00 -0.04 7.15 6.98 2jrrA2 TYR 45 HE2 -0.07 -0.00 -0.02 -0.04 6.85 6.71 2jrrA2 CYS 46 H 0.25 -0.06 0.10 -0.55 8.50 8.25 2jrrA2 CYS 46 HA 0.08 0.15 0.33 -0.75 4.58 4.38 2jrrA2 CYS 46 HB2 0.12 0.19 -0.21 -0.04 2.97 3.03 2jrrA2 CYS 46 HB3 0.14 -0.05 -0.07 -0.04 2.97 2.95 2jrrA2 ASP 47 H 0.14 -0.08 0.08 -0.55 8.40 7.99 2jrrA2 ASP 47 HA 0.09 0.15 0.47 -0.75 4.63 4.59 2jrrA2 ASP 47 HB2 0.17 -0.12 0.23 -0.04 2.71 2.96 2jrrA2 ASP 47 HB3 0.16 0.06 0.01 -0.04 2.70 2.89 2jrrA2 CYS 48 H -0.02 0.09 0.19 -0.55 8.50 8.21 2jrrA2 CYS 48 HA -0.13 0.17 0.62 -0.75 4.58 4.49 2jrrA2 CYS 48 HB2 -0.50 -0.09 -0.13 -0.04 2.97 2.22 2jrrA2 CYS 48 HB3 -0.31 0.22 0.07 -0.04 2.97 2.90 2jrrA2 LYS 49 H -0.26 0.90 0.16 -0.55 8.42 8.67 2jrrA2 LYS 49 HA -0.13 0.09 1.00 -0.75 4.32 4.52 2jrrA2 LYS 49 HB2 -0.06 -0.02 -0.08 -0.04 1.87 1.66 2jrrA2 LYS 49 HB3 -0.12 0.12 -0.03 -0.04 1.79 1.73 2jrrA2 LYS 49 HG2 0.05 -0.04 -0.41 -0.04 1.46 1.02 2jrrA2 LYS 49 HG3 0.26 -0.07 -0.25 -0.04 1.46 1.36 2jrrA2 LYS 49 HD2 -0.28 0.04 -0.11 -0.04 1.69 1.30 2jrrA2 LYS 49 HD3 -0.77 -0.02 -0.16 -0.04 1.68 0.69 2jrrA2 LYS 49 HE2 -0.16 -0.05 -0.09 -0.04 2.99 2.65 2jrrA2 LYS 49 HE3 -0.14 0.05 -0.07 -0.04 2.99 2.79 2jrrA2 TYR 50 H 0.11 0.75 0.24 -0.55 8.29 8.83 2jrrA2 TYR 50 HA 0.06 0.18 0.76 -0.75 4.56 4.80 2jrrA2 TYR 50 HB2 0.06 -0.02 0.15 -0.04 3.06 3.20 2jrrA2 TYR 50 HB3 0.03 0.03 -0.02 -0.04 2.98 2.98 2jrrA2 TYR 50 HD2 0.02 0.08 -0.06 -0.04 7.15 7.15 2jrrA2 TYR 50 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 2jrrA2 VAL 51 H 0.13 0.61 0.34 -0.55 8.24 8.77 2jrrA2 VAL 51 HA 0.23 0.17 1.05 -0.75 4.13 4.82 2jrrA2 VAL 51 HB 0.06 -0.05 -0.04 -0.04 2.12 2.04 2jrrA2 VAL 51 HG13 0.08 0.03 -0.30 -0.04 0.97 0.75 2jrrA2 VAL 51 HG23 0.06 0.00 -0.19 -0.04 0.95 0.78 2jrrA2 LEU 52 H 0.13 0.61 0.21 -0.55 8.37 8.77 2jrrA2 LEU 52 HA 0.06 0.14 0.61 -0.75 4.35 4.42 2jrrA2 LEU 52 HB2 0.06 -0.01 -0.13 -0.04 1.64 1.52 2jrrA2 LEU 52 HB3 0.06 -0.09 0.02 -0.04 1.64 1.59 2jrrA2 LEU 52 HG 0.04 0.13 -0.45 -0.04 1.64 1.31 2jrrA2 LEU 52 HD13 0.04 0.07 -0.47 -0.04 0.93 0.53 2jrrA2 LEU 52 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.67 2jrrA2 LYS 53 H 0.04 0.74 0.31 -0.55 8.42 8.96 2jrrA2 LYS 53 HA 0.02 -0.05 0.48 -0.75 4.32 4.01 2jrrA2 LYS 53 HB2 0.02 0.13 0.07 -0.04 1.87 2.04 2jrrA2 LYS 53 HB3 0.02 -0.00 0.07 -0.04 1.79 1.83 2jrrA2 LYS 53 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.36 2jrrA2 LYS 53 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.38 2jrrA2 LYS 53 HD2 0.00 0.02 -0.13 -0.04 1.69 1.54 2jrrA2 LYS 53 HD3 0.00 -0.09 -0.00 -0.04 1.68 1.55 2jrrA2 LYS 53 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2jrrA2 LYS 53 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 2jrrA2 GLY 54 H 0.02 0.12 0.24 -0.55 8.43 8.26 2jrrA2 GLY 54 HA2 0.02 0.04 0.37 -0.51 4.01 3.92 2jrrA2 GLY 54 HA3 0.02 0.13 0.71 -0.51 4.01 4.35 2jrrA2 SER 55 H 0.03 0.19 -0.02 -0.55 8.46 8.11 2jrrA2 SER 55 HA 0.03 0.23 0.83 -0.75 4.49 4.82 2jrrA2 SER 55 HB2 0.04 0.03 -0.13 -0.04 3.95 3.84 2jrrA2 SER 55 HB3 0.06 0.12 0.13 -0.04 3.93 4.20 2jrrA2 LYS 56 H 0.05 0.14 0.11 -0.55 8.42 8.16 2jrrA2 LYS 56 HA 0.04 0.08 0.28 -0.75 4.32 3.97 2jrrA2 LYS 56 HB2 0.04 0.06 0.03 -0.04 1.87 1.96 2jrrA2 LYS 56 HB3 0.08 0.03 -0.29 -0.04 1.79 1.56 2jrrA2 LYS 56 HG2 0.08 0.02 -0.25 -0.04 1.46 1.27 2jrrA2 LYS 56 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 2jrrA2 LYS 56 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.64 2jrrA2 LYS 56 HD3 0.07 0.05 -0.07 -0.04 1.68 1.70 2jrrA2 LYS 56 HE2 0.05 0.01 0.05 -0.04 2.99 3.07 2jrrA2 LYS 56 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 2jrrA2 ALA 57 H 0.13 -0.01 0.02 -0.55 8.40 7.99 2jrrA2 ALA 57 HA 0.09 0.13 0.37 -0.75 4.34 4.17 2jrrA2 ALA 57 HB3 0.25 0.06 -0.07 -0.04 1.41 1.62 2jrrA2 ASP 58 H 0.05 0.20 -0.65 -0.55 8.40 7.46 2jrrA2 ASP 58 HA 0.00 -0.05 0.45 -0.75 4.63 4.28 2jrrA2 ASP 58 HB2 0.03 0.18 0.21 -0.04 2.71 3.09 2jrrA2 ASP 58 HB3 0.02 0.27 0.28 -0.04 2.70 3.23 2jrrA2 ALA 59 H -0.03 0.35 0.32 -0.55 8.40 8.50 2jrrA2 ALA 59 HA -0.01 0.07 0.40 -0.75 4.34 4.05 2jrrA2 ALA 59 HB3 -0.01 0.05 -0.00 -0.04 1.41 1.41 2jrrA2 LEU 60 H -0.07 0.00 0.19 -0.55 8.37 7.94 2jrrA2 LEU 60 HA -0.11 0.27 0.85 -0.75 4.35 4.60 2jrrA2 LEU 60 HB2 -0.17 0.01 0.14 -0.04 1.64 1.57 2jrrA2 LEU 60 HB3 -0.09 0.07 -0.05 -0.04 1.64 1.52 2jrrA2 LEU 60 HG -0.08 -0.02 0.11 -0.04 1.64 1.61 2jrrA2 LEU 60 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.57 2jrrA2 LEU 60 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 2jrrA2 GLU 61 H -0.11 0.02 -0.07 -0.55 8.60 7.89 2jrrA2 GLU 61 HA -0.23 0.01 0.32 -0.75 4.29 3.64 2jrrA2 GLU 61 HB2 -0.24 0.05 -0.06 -0.04 2.09 1.81 2jrrA2 GLU 61 HB3 -0.12 -0.04 0.04 -0.04 1.99 1.83 2jrrA2 GLU 61 HG2 -0.06 -0.03 -0.05 -0.04 2.34 2.17 2jrrA2 GLU 61 HG3 -0.32 0.02 -0.13 -0.04 2.34 1.87 2jrrA2 HIS 62 H -0.13 0.09 0.16 -0.55 8.41 7.99 2jrrA2 HIS 62 HA 0.05 0.15 0.66 -0.75 4.63 4.74 2jrrA2 HIS 62 HB2 0.00 -0.08 0.17 -0.04 3.26 3.31 2jrrA2 HIS 62 HB3 0.06 0.23 -0.02 -0.04 3.20 3.43 2jrrA2 HIS 62 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 2jrrA2 HIS 62 HE1 -0.04 -0.06 0.02 -0.04 7.75 7.63 2jrrA2 HIS 63 H 0.25 0.25 0.09 -0.55 8.41 8.46 2jrrA2 HIS 63 HA -0.12 0.12 0.56 -0.75 4.63 4.44 2jrrA2 HIS 63 HB2 0.02 -0.00 0.23 -0.04 3.26 3.46 2jrrA2 HIS 63 HB3 -0.04 0.01 0.12 -0.04 3.20 3.24 2jrrA2 HIS 63 HD2 -0.03 0.13 0.04 -0.04 6.97 7.07 2jrrA2 HIS 63 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 2jrrA2 HIS 64 H -0.03 0.46 -0.01 -0.55 8.41 8.28 2jrrA2 HIS 64 HA 0.08 0.03 0.32 -0.75 4.63 4.30 2jrrA2 HIS 64 HB2 0.11 0.23 0.23 -0.04 3.26 3.80 2jrrA2 HIS 64 HB3 0.07 -0.04 0.03 -0.04 3.20 3.22 2jrrA2 HIS 64 HD2 0.04 0.01 0.04 -0.04 6.97 7.01 2jrrA2 HIS 64 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 2jrrA2 HIS 65 H 0.30 0.61 -0.56 -0.55 8.41 8.21 2jrrA2 HIS 65 HA 0.12 -0.05 0.32 -0.75 4.63 4.26 2jrrA2 HIS 65 HB2 0.10 0.05 0.07 -0.04 3.26 3.44 2jrrA2 HIS 65 HB3 0.12 -0.05 -0.00 -0.04 3.20 3.22 2jrrA2 HIS 65 HD2 0.05 0.01 -0.03 -0.04 6.97 6.96 2jrrA2 HIS 65 HE1 -0.04 0.02 -0.17 -0.04 7.75 7.51 2jrrA2 HIS 66 H -0.15 0.02 0.19 -0.55 8.41 7.92 2jrrA2 HIS 66 HA -0.20 0.22 0.89 -0.75 4.63 4.79 2jrrA2 HIS 66 HB2 -0.08 0.11 -0.00 -0.04 3.26 3.26 2jrrA2 HIS 66 HB3 -0.08 -0.08 0.12 -0.04 3.20 3.11 2jrrA2 HIS 66 HD2 -0.04 -0.03 -0.20 -0.04 6.97 6.66 2jrrA2 HIS 66 HE1 -0.09 -0.00 0.01 -0.04 7.75 7.62 2jrrA2 HIS 67 H -0.05 0.05 0.09 -0.55 8.41 7.95 2jrrA2 HIS 67 HA -0.12 0.26 0.63 -0.75 4.63 4.65 2jrrA2 HIS 67 HB2 0.02 0.03 0.02 -0.04 3.26 3.29 2jrrA2 HIS 67 HB3 -0.03 -0.02 0.10 -0.04 3.20 3.21 2jrrA2 HIS 67 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2jrrA2 HIS 67 HE1 0.01 0.01 0.01 -0.04 7.75 7.73