============================================================================= 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 12.883 10.275 4.027 -99.200 -91.000 TRP 31 1.040 12.904 -1.721 1.923 -99.200 -91.000 TRP6 31 1.020 12.389 -2.545 -0.229 -99.200 -91.000 TRP 40 1.040 -5.956 3.079 2.599 -99.200 -91.000 TRP6 40 1.020 -5.186 4.727 4.104 -99.200 -91.000 TYR 45 0.840 9.430 6.999 6.668 -99.200 -91.000 TYR 50 0.840 3.741 4.991 -1.594 -99.200 -91.000 HIS 62 0.900 -17.591 2.293 -5.102 -99.200 -91.000 HIS 63 0.900 -24.678 -1.798 -11.670 -99.200 -91.000 HIS 64 0.900 -18.235 -4.555 -10.036 -99.200 -91.000 HIS 65 0.900 -25.737 -2.687 -5.856 -99.200 -91.000 HIS 66 0.900 -26.395 -9.882 -6.641 -99.200 -91.000 HIS 67 0.900 -21.260 -11.305 -11.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA4 MET 1 HA -0.01 0.04 0.19 -0.75 4.52 3.99 2jrrA4 MET 1 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 2jrrA4 MET 1 HB3 -0.01 0.05 0.05 -0.04 2.03 2.09 2jrrA4 MET 1 HG2 -0.01 0.04 0.04 -0.04 2.63 2.66 2jrrA4 MET 1 HG3 -0.01 -0.31 -0.10 -0.04 2.56 2.09 2jrrA4 MET 1 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2jrrA4 THR 2 H -0.01 0.28 0.09 -0.55 8.28 8.09 2jrrA4 THR 2 HA -0.01 0.03 0.31 -0.75 4.39 3.97 2jrrA4 THR 2 HB -0.01 0.12 0.02 -0.04 4.32 4.41 2jrrA4 THR 2 HG23 -0.01 0.01 0.09 -0.04 1.22 1.27 2jrrA4 ILE 3 H -0.01 0.02 -0.76 -0.55 8.25 6.96 2jrrA4 ILE 3 HA -0.01 -0.01 0.19 -0.75 4.18 3.60 2jrrA4 ILE 3 HB -0.02 0.24 0.08 -0.04 1.89 2.15 2jrrA4 ILE 3 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 2jrrA4 ILE 3 HG13 -0.01 -0.10 -0.42 -0.04 1.21 0.64 2jrrA4 ILE 3 HG23 -0.02 -0.03 0.11 -0.04 0.93 0.95 2jrrA4 ILE 3 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 2jrrA4 GLN 4 H -0.01 0.36 -0.56 -0.55 8.47 7.71 2jrrA4 GLN 4 HA -0.02 0.04 0.29 -0.75 4.36 3.92 2jrrA4 GLN 4 HB2 -0.03 0.06 0.25 -0.04 2.15 2.40 2jrrA4 GLN 4 HB3 -0.03 -0.02 -0.03 -0.04 2.02 1.90 2jrrA4 GLN 4 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.35 2jrrA4 GLN 4 HG3 -0.02 -0.08 -0.32 -0.04 2.39 1.94 2jrrA4 GLN 4 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 2jrrA4 GLN 4 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 2jrrA4 ALA 5 H -0.03 0.50 0.26 -0.55 8.40 8.59 2jrrA4 ALA 5 HA -0.04 0.01 0.33 -0.75 4.34 3.88 2jrrA4 ALA 5 HB3 -0.03 0.05 0.02 -0.04 1.41 1.40 2jrrA4 PRO 6 HA -0.09 0.12 0.46 -0.51 4.44 4.42 2jrrA4 PRO 6 HB2 -0.13 0.01 0.14 -0.04 2.28 2.26 2jrrA4 PRO 6 HB3 -0.10 0.02 0.05 -0.04 2.02 1.96 2jrrA4 PRO 6 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 2jrrA4 PRO 6 HG3 -0.07 0.03 0.06 -0.04 2.03 2.02 2jrrA4 PRO 6 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 2jrrA4 PRO 6 HD3 -0.05 0.09 0.11 -0.04 3.65 3.76 2jrrA4 GLU 7 H -0.08 0.61 0.07 -0.55 8.60 8.65 2jrrA4 GLU 7 HA -0.08 -0.01 0.29 -0.75 4.29 3.74 2jrrA4 GLU 7 HB2 -0.07 0.07 0.08 -0.04 2.09 2.13 2jrrA4 GLU 7 HB3 -0.10 -0.01 0.20 -0.04 1.99 2.04 2jrrA4 GLU 7 HG2 -0.11 -0.05 -0.34 -0.04 2.34 1.80 2jrrA4 GLU 7 HG3 -0.07 -0.00 -0.05 -0.04 2.34 2.18 2jrrA4 THR 8 H -0.09 0.15 0.24 -0.55 8.28 8.03 2jrrA4 THR 8 HA -0.13 0.29 0.93 -0.75 4.39 4.72 2jrrA4 THR 8 HB -0.07 -0.04 0.16 -0.04 4.32 4.34 2jrrA4 THR 8 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.92 2jrrA4 LYS 9 H -0.09 0.75 0.35 -0.55 8.42 8.87 2jrrA4 LYS 9 HA -0.01 0.15 0.95 -0.75 4.32 4.65 2jrrA4 LYS 9 HB2 -0.17 0.03 -0.18 -0.04 1.87 1.51 2jrrA4 LYS 9 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.70 2jrrA4 LYS 9 HG2 0.13 -0.02 -0.11 -0.04 1.46 1.43 2jrrA4 LYS 9 HG3 0.11 0.02 -0.23 -0.04 1.46 1.32 2jrrA4 LYS 9 HD2 0.01 0.02 0.06 -0.04 1.69 1.73 2jrrA4 LYS 9 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 2jrrA4 LYS 9 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2jrrA4 LYS 9 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 2jrrA4 ILE 10 H 0.03 0.18 0.08 -0.55 8.25 7.99 2jrrA4 ILE 10 HA 0.07 0.24 0.58 -0.75 4.18 4.32 2jrrA4 ILE 10 HB 0.03 -0.03 0.18 -0.04 1.89 2.03 2jrrA4 ILE 10 HG12 0.02 0.02 -0.08 -0.04 1.49 1.41 2jrrA4 ILE 10 HG13 0.01 -0.01 -0.00 -0.04 1.21 1.17 2jrrA4 ILE 10 HG23 0.04 0.01 -0.14 -0.04 0.93 0.78 2jrrA4 ILE 10 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2jrrA4 VAL 11 H 0.11 0.64 0.35 -0.55 8.24 8.78 2jrrA4 VAL 11 HA 0.07 0.11 0.76 -0.75 4.13 4.32 2jrrA4 VAL 11 HB 0.06 -0.10 0.04 -0.04 2.12 2.08 2jrrA4 VAL 11 HG13 0.16 0.03 -0.11 -0.04 0.97 1.01 2jrrA4 VAL 11 HG23 0.10 0.04 -0.24 -0.04 0.95 0.81 2jrrA4 ASP 12 H 0.05 0.11 0.18 -0.55 8.40 8.19 2jrrA4 ASP 12 HA 0.04 0.12 0.51 -0.75 4.63 4.54 2jrrA4 ASP 12 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 2jrrA4 ASP 12 HB3 0.04 -0.03 0.14 -0.04 2.70 2.81 2jrrA4 LYS 13 H 0.05 0.04 0.03 -0.55 8.42 7.98 2jrrA4 LYS 13 HA 0.04 0.26 0.92 -0.75 4.32 4.78 2jrrA4 LYS 13 HB2 0.06 0.07 0.07 -0.04 1.87 2.03 2jrrA4 LYS 13 HB3 0.05 -0.12 0.12 -0.04 1.79 1.80 2jrrA4 LYS 13 HG2 0.04 -0.06 -0.23 -0.04 1.46 1.16 2jrrA4 LYS 13 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 2jrrA4 LYS 13 HD2 0.02 -0.05 0.06 -0.04 1.69 1.67 2jrrA4 LYS 13 HD3 0.02 0.17 0.05 -0.04 1.68 1.88 2jrrA4 LYS 13 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jrrA4 LYS 13 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2jrrA4 SER 14 H 0.04 0.14 0.13 -0.55 8.46 8.22 2jrrA4 SER 14 HA 0.04 0.09 0.29 -0.75 4.49 4.16 2jrrA4 SER 14 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 2jrrA4 SER 14 HB3 0.02 0.09 0.08 -0.04 3.93 4.08 2jrrA4 ARG 15 H 0.07 0.00 -0.11 -0.55 8.46 7.88 2jrrA4 ARG 15 HA 0.11 0.48 1.00 -0.75 4.34 5.17 2jrrA4 ARG 15 HB2 0.31 0.02 -0.10 -0.04 1.90 2.09 2jrrA4 ARG 15 HB3 0.08 -0.02 -0.03 -0.04 1.80 1.79 2jrrA4 ARG 15 HG2 0.07 -0.09 0.06 -0.04 1.67 1.67 2jrrA4 ARG 15 HG3 0.28 -0.00 -0.07 -0.04 1.67 1.83 2jrrA4 ARG 15 HD2 -0.25 0.02 -0.09 -0.04 3.22 2.85 2jrrA4 ARG 15 HD3 -0.09 0.01 -0.04 -0.04 3.22 3.06 2jrrA4 VAL 16 H 0.07 0.63 0.25 -0.55 8.24 8.64 2jrrA4 VAL 16 HA -0.08 0.13 0.87 -0.75 4.13 4.29 2jrrA4 VAL 16 HB -0.37 -0.05 0.06 -0.04 2.12 1.72 2jrrA4 VAL 16 HG13 -0.54 0.00 -0.22 -0.04 0.97 0.17 2jrrA4 VAL 16 HG23 -0.11 0.02 -0.29 -0.04 0.95 0.53 2jrrA4 ALA 17 H -0.54 0.18 0.08 -0.55 8.40 7.57 2jrrA4 ALA 17 HA -1.19 0.17 0.65 -0.75 4.34 3.21 2jrrA4 ALA 17 HB3 -1.53 0.01 0.11 -0.04 1.41 -0.04 2jrrA4 CYS 18 H -0.42 0.55 0.34 -0.55 8.50 8.43 2jrrA4 CYS 18 HA -0.19 0.13 0.56 -0.75 4.58 4.33 2jrrA4 CYS 18 HB2 -0.19 0.01 0.17 -0.04 2.97 2.91 2jrrA4 CYS 18 HB3 -0.00 -0.04 0.08 -0.04 2.97 2.97 2jrrA4 ASP 19 H -0.23 0.36 -0.32 -0.55 8.40 7.66 2jrrA4 ASP 19 HA -0.10 -0.02 0.42 -0.75 4.63 4.18 2jrrA4 ASP 19 HB2 -0.10 0.01 0.12 -0.04 2.71 2.69 2jrrA4 ASP 19 HB3 -0.08 0.08 0.01 -0.04 2.70 2.66 2jrrA4 GLY 20 H -0.04 0.22 0.01 -0.55 8.43 8.06 2jrrA4 GLY 20 HA2 0.06 0.04 0.12 -0.51 4.01 3.72 2jrrA4 GLY 20 HA3 -0.07 0.21 0.41 -0.51 4.01 4.05 2jrrA4 GLY 21 H -0.03 0.21 -0.06 -0.55 8.43 8.01 2jrrA4 GLY 21 HA2 -0.00 0.13 0.54 -0.51 4.01 4.16 2jrrA4 GLY 21 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.82 2jrrA4 GLU 22 H -0.02 0.09 0.08 -0.55 8.60 8.20 2jrrA4 GLU 22 HA -0.02 0.13 0.50 -0.75 4.29 4.15 2jrrA4 GLU 22 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 2jrrA4 GLU 22 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 2jrrA4 GLU 22 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.36 2jrrA4 GLU 22 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 2jrrA4 GLY 23 H -0.02 0.14 0.12 -0.55 8.43 8.13 2jrrA4 GLY 23 HA2 -0.03 0.13 0.29 -0.51 4.01 3.89 2jrrA4 GLY 23 HA3 -0.02 0.04 0.32 -0.51 4.01 3.83 2jrrA4 ALA 24 H -0.03 0.04 -0.15 -0.55 8.40 7.71 2jrrA4 ALA 24 HA -0.03 0.13 0.39 -0.75 4.34 4.08 2jrrA4 ALA 24 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.38 2jrrA4 LEU 25 H -0.05 0.10 -0.61 -0.55 8.37 7.26 2jrrA4 LEU 25 HA -0.08 0.14 0.54 -0.75 4.35 4.19 2jrrA4 LEU 25 HB2 -0.05 -0.04 0.02 -0.04 1.64 1.52 2jrrA4 LEU 25 HB3 -0.06 0.02 0.15 -0.04 1.64 1.71 2jrrA4 LEU 25 HG -0.03 -0.12 -0.04 -0.04 1.64 1.41 2jrrA4 LEU 25 HD13 -0.02 -0.05 0.06 -0.04 0.93 0.88 2jrrA4 LEU 25 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.76 2jrrA4 GLY 26 H -0.09 0.25 -0.61 -0.55 8.43 7.43 2jrrA4 GLY 26 HA2 -0.20 0.04 0.15 -0.51 4.01 3.50 2jrrA4 GLY 26 HA3 -0.11 0.00 0.04 -0.51 4.01 3.44 2jrrA4 HIS 27 H -0.08 0.39 0.17 -0.55 8.41 8.35 2jrrA4 HIS 27 HA -0.01 0.19 0.76 -0.75 4.63 4.81 2jrrA4 HIS 27 HB2 -0.16 -0.05 0.14 -0.04 3.26 3.16 2jrrA4 HIS 27 HB3 -0.05 -0.08 0.12 -0.04 3.20 3.15 2jrrA4 HIS 27 HD2 0.07 -0.04 0.02 -0.04 6.97 6.97 2jrrA4 HIS 27 HE1 0.11 0.00 -0.08 -0.04 7.75 7.74 2jrrA4 PRO 28 HA 0.02 0.06 0.31 -0.51 4.44 4.32 2jrrA4 PRO 28 HB2 0.03 -0.11 0.08 -0.04 2.28 2.24 2jrrA4 PRO 28 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 2jrrA4 PRO 28 HG2 0.05 0.02 0.07 -0.04 2.03 2.14 2jrrA4 PRO 28 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2jrrA4 PRO 28 HD2 0.13 0.08 0.18 -0.04 3.68 4.02 2jrrA4 PRO 28 HD3 0.09 0.19 0.18 -0.04 3.65 4.08 2jrrA4 ARG 29 H -0.01 0.08 -0.26 -0.55 8.46 7.71 2jrrA4 ARG 29 HA -0.08 0.04 0.24 -0.75 4.34 3.79 2jrrA4 ARG 29 HB2 0.05 0.35 0.16 -0.04 1.90 2.42 2jrrA4 ARG 29 HB3 0.10 -0.06 0.03 -0.04 1.80 1.82 2jrrA4 ARG 29 HG2 0.25 -0.01 -0.01 -0.04 1.67 1.85 2jrrA4 ARG 29 HG3 0.34 -0.07 -0.19 -0.04 1.67 1.71 2jrrA4 ARG 29 HD2 -0.19 -0.06 -0.07 -0.04 3.22 2.86 2jrrA4 ARG 29 HD3 0.01 0.14 0.07 -0.04 3.22 3.39 2jrrA4 VAL 30 H -0.22 0.22 -0.08 -0.55 8.24 7.61 2jrrA4 VAL 30 HA -0.02 0.19 0.90 -0.75 4.13 4.45 2jrrA4 VAL 30 HB -0.44 0.02 -0.05 -0.04 2.12 1.61 2jrrA4 VAL 30 HG13 -0.32 -0.01 -0.12 -0.04 0.97 0.48 2jrrA4 VAL 30 HG23 -0.81 -0.04 -0.01 -0.04 0.95 0.05 2jrrA4 TRP 31 H 0.25 0.24 0.08 -0.55 7.97 7.99 2jrrA4 TRP 31 HA -0.08 0.21 0.88 -0.75 4.62 4.87 2jrrA4 TRP 31 HB2 -0.04 0.01 0.09 -0.04 3.23 3.25 2jrrA4 TRP 31 HB3 -0.04 0.01 -0.13 -0.04 3.23 3.02 2jrrA4 TRP 31 HD1 -0.05 0.07 -0.24 -0.04 7.22 6.97 2jrrA4 TRP 31 HE1 -0.03 0.04 -0.13 -0.04 10.20 10.04 2jrrA4 TRP 31 HE3 -0.05 -0.02 -0.35 -0.04 7.59 7.13 2jrrA4 TRP 31 HZ2 -0.03 0.03 -0.05 -0.04 7.44 7.36 2jrrA4 TRP 31 HZ3 -0.03 0.05 -0.11 -0.04 7.13 6.99 2jrrA4 TRP 31 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.12 2jrrA4 LEU 32 H -0.03 0.59 0.28 -0.55 8.37 8.66 2jrrA4 LEU 32 HA 0.09 0.12 0.69 -0.75 4.35 4.50 2jrrA4 LEU 32 HB2 -0.05 0.03 0.14 -0.04 1.64 1.72 2jrrA4 LEU 32 HB3 0.06 0.03 -0.04 -0.04 1.64 1.66 2jrrA4 LEU 32 HG 0.17 0.03 -0.01 -0.04 1.64 1.79 2jrrA4 LEU 32 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2jrrA4 LEU 32 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 2jrrA4 GLN 33 H 0.06 0.18 0.14 -0.55 8.47 8.30 2jrrA4 GLN 33 HA 0.05 0.20 0.86 -0.75 4.36 4.72 2jrrA4 GLN 33 HB2 0.04 0.01 -0.08 -0.04 2.15 2.09 2jrrA4 GLN 33 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 2jrrA4 GLN 33 HG2 0.01 -0.02 -0.08 -0.04 2.40 2.26 2jrrA4 GLN 33 HG3 0.01 0.08 -0.30 -0.04 2.39 2.15 2jrrA4 GLN 33 HE21 0.01 0.07 -0.08 -0.04 6.97 6.93 2jrrA4 GLN 33 HE22 0.01 -0.10 -0.08 -0.04 7.69 7.49 2jrrA4 ILE 34 H 0.04 0.68 0.19 -0.55 8.25 8.60 2jrrA4 ILE 34 HA 0.01 0.11 0.41 -0.75 4.18 3.95 2jrrA4 ILE 34 HB 0.04 -0.07 0.09 -0.04 1.89 1.91 2jrrA4 ILE 34 HG12 0.12 -0.04 -0.12 -0.04 1.49 1.41 2jrrA4 ILE 34 HG13 0.06 0.19 -0.00 -0.04 1.21 1.42 2jrrA4 ILE 34 HG23 0.05 -0.04 -0.40 -0.04 0.93 0.50 2jrrA4 ILE 34 HD13 0.13 -0.02 -0.24 -0.04 0.88 0.71 2jrrA4 PRO 35 HA -0.04 0.12 0.70 -0.51 4.44 4.71 2jrrA4 PRO 35 HB2 -0.10 -0.14 0.09 -0.04 2.28 2.09 2jrrA4 PRO 35 HB3 -0.08 0.12 0.13 -0.04 2.02 2.15 2jrrA4 PRO 35 HG2 -0.25 -0.17 0.25 -0.04 2.03 1.81 2jrrA4 PRO 35 HG3 -0.18 0.10 0.18 -0.04 2.03 2.09 2jrrA4 PRO 35 HD2 -0.13 0.19 0.17 -0.04 3.68 3.86 2jrrA4 PRO 35 HD3 -0.08 0.32 0.32 -0.04 3.65 4.16 2jrrA4 GLU 36 H -0.03 0.21 0.14 -0.55 8.60 8.38 2jrrA4 GLU 36 HA -0.01 0.09 0.34 -0.75 4.29 3.96 2jrrA4 GLU 36 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2jrrA4 GLU 36 HB3 -0.00 0.06 0.03 -0.04 1.99 2.04 2jrrA4 GLU 36 HG2 0.00 0.03 -0.04 -0.04 2.34 2.29 2jrrA4 GLU 36 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.34 2jrrA4 ASP 37 H -0.05 -0.01 -0.25 -0.55 8.40 7.54 2jrrA4 ASP 37 HA -0.03 0.10 0.37 -0.75 4.63 4.32 2jrrA4 ASP 37 HB2 -0.09 -0.09 0.07 -0.04 2.71 2.57 2jrrA4 ASP 37 HB3 -0.05 0.08 0.00 -0.04 2.70 2.69 2jrrA4 THR 38 H -0.17 0.02 -0.12 -0.55 8.28 7.46 2jrrA4 THR 38 HA -0.14 0.14 0.62 -0.75 4.39 4.26 2jrrA4 THR 38 HB -1.26 0.02 0.06 -0.04 4.32 3.09 2jrrA4 THR 38 HG23 -0.38 -0.01 0.06 -0.04 1.22 0.84 2jrrA4 GLY 39 H -0.16 0.52 0.05 -0.55 8.43 8.30 2jrrA4 GLY 39 HA2 0.04 -0.02 0.31 -0.51 4.01 3.83 2jrrA4 GLY 39 HA3 0.14 0.09 0.76 -0.51 4.01 4.48 2jrrA4 TRP 40 H -0.36 0.16 -0.00 -0.55 7.97 7.22 2jrrA4 TRP 40 HA 0.06 0.22 0.76 -0.75 4.62 4.90 2jrrA4 TRP 40 HB2 0.04 -0.02 -0.24 -0.04 3.23 2.96 2jrrA4 TRP 40 HB3 0.03 0.04 -0.30 -0.04 3.23 2.96 2jrrA4 TRP 40 HD1 0.02 0.07 -0.35 -0.04 7.22 6.92 2jrrA4 TRP 40 HE1 0.01 0.08 -0.07 -0.04 10.20 10.18 2jrrA4 TRP 40 HE3 0.03 -0.03 -0.57 -0.04 7.59 6.99 2jrrA4 TRP 40 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.38 2jrrA4 TRP 40 HZ3 0.02 -0.04 -0.12 -0.04 7.13 6.94 2jrrA4 TRP 40 HH2 0.01 0.01 -0.06 -0.04 7.19 7.10 2jrrA4 VAL 41 H 0.42 0.56 0.22 -0.55 8.24 8.89 2jrrA4 VAL 41 HA 0.03 0.14 0.84 -0.75 4.13 4.38 2jrrA4 VAL 41 HB 0.07 0.04 -0.14 -0.04 2.12 2.04 2jrrA4 VAL 41 HG13 0.24 0.01 -0.03 -0.04 0.97 1.15 2jrrA4 VAL 41 HG23 0.10 -0.01 -0.13 -0.04 0.95 0.87 2jrrA4 GLU 42 H 0.25 0.18 0.10 -0.55 8.60 8.58 2jrrA4 GLU 42 HA 0.25 0.28 0.91 -0.75 4.29 4.98 2jrrA4 GLU 42 HB2 0.17 0.05 -0.07 -0.04 2.09 2.20 2jrrA4 GLU 42 HB3 0.49 0.01 -0.02 -0.04 1.99 2.43 2jrrA4 GLU 42 HG2 0.23 -0.04 0.13 -0.04 2.34 2.62 2jrrA4 GLU 42 HG3 0.13 -0.00 0.12 -0.04 2.34 2.55 2jrrA4 CYS 43 H 0.20 0.79 0.34 -0.55 8.50 9.28 2jrrA4 CYS 43 HA 0.21 0.13 0.51 -0.75 4.58 4.68 2jrrA4 CYS 43 HB2 0.50 0.10 0.11 -0.04 2.97 3.64 2jrrA4 CYS 43 HB3 0.24 -0.08 0.23 -0.04 2.97 3.32 2jrrA4 PRO 44 HA -0.06 0.12 0.43 -0.51 4.44 4.42 2jrrA4 PRO 44 HB2 -0.46 0.03 0.00 -0.04 2.28 1.81 2jrrA4 PRO 44 HB3 -0.15 0.04 0.13 -0.04 2.02 2.00 2jrrA4 PRO 44 HG2 -0.20 0.01 0.11 -0.04 2.03 1.91 2jrrA4 PRO 44 HG3 -0.06 0.10 0.13 -0.04 2.03 2.16 2jrrA4 PRO 44 HD2 -0.09 0.03 0.24 -0.04 3.68 3.82 2jrrA4 PRO 44 HD3 0.06 0.38 0.47 -0.04 3.65 4.52 2jrrA4 TYR 45 H 0.07 -0.03 -0.39 -0.55 8.29 7.39 2jrrA4 TYR 45 HA -0.12 0.16 0.53 -0.75 4.56 4.38 2jrrA4 TYR 45 HB2 -0.04 -0.05 0.05 -0.04 3.06 2.99 2jrrA4 TYR 45 HB3 -0.47 0.12 0.04 -0.04 2.98 2.62 2jrrA4 TYR 45 HD2 -0.32 -0.01 0.03 -0.04 7.15 6.82 2jrrA4 TYR 45 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.71 2jrrA4 CYS 46 H 0.19 -0.06 -0.10 -0.55 8.50 7.98 2jrrA4 CYS 46 HA 0.13 0.25 0.79 -0.75 4.58 5.00 2jrrA4 CYS 46 HB2 0.16 -0.06 -0.11 -0.04 2.97 2.92 2jrrA4 CYS 46 HB3 0.10 0.02 0.06 -0.04 2.97 3.10 2jrrA4 ASP 47 H 0.08 0.14 -0.05 -0.55 8.40 8.02 2jrrA4 ASP 47 HA 0.04 0.08 0.37 -0.75 4.63 4.37 2jrrA4 ASP 47 HB2 0.02 0.15 -0.13 -0.04 2.71 2.71 2jrrA4 ASP 47 HB3 0.00 0.00 0.09 -0.04 2.70 2.75 2jrrA4 CYS 48 H 0.04 0.10 0.20 -0.55 8.50 8.29 2jrrA4 CYS 48 HA -0.12 0.20 0.65 -0.75 4.58 4.56 2jrrA4 CYS 48 HB2 -0.25 -0.14 -0.10 -0.04 2.97 2.43 2jrrA4 CYS 48 HB3 -0.47 0.03 -0.06 -0.04 2.97 2.42 2jrrA4 LYS 49 H -0.20 0.66 0.21 -0.55 8.42 8.54 2jrrA4 LYS 49 HA 0.07 0.21 0.90 -0.75 4.32 4.73 2jrrA4 LYS 49 HB2 -0.21 -0.03 -0.09 -0.04 1.87 1.50 2jrrA4 LYS 49 HB3 -0.20 0.13 0.06 -0.04 1.79 1.74 2jrrA4 LYS 49 HG2 -0.07 -0.07 -0.40 -0.04 1.46 0.87 2jrrA4 LYS 49 HG3 -0.16 -0.04 -0.24 -0.04 1.46 0.98 2jrrA4 LYS 49 HD2 -0.40 0.01 -0.14 -0.04 1.69 1.11 2jrrA4 LYS 49 HD3 -1.03 0.00 -0.18 -0.04 1.68 0.43 2jrrA4 LYS 49 HE2 -1.41 -0.03 -0.15 -0.04 2.99 1.36 2jrrA4 LYS 49 HE3 -0.48 0.02 -0.15 -0.04 2.99 2.33 2jrrA4 TYR 50 H 0.24 0.69 0.30 -0.55 8.29 8.97 2jrrA4 TYR 50 HA 0.07 0.20 0.91 -0.75 4.56 4.99 2jrrA4 TYR 50 HB2 0.10 -0.05 0.19 -0.04 3.06 3.26 2jrrA4 TYR 50 HB3 0.07 0.04 0.01 -0.04 2.98 3.05 2jrrA4 TYR 50 HD2 0.06 0.07 -0.02 -0.04 7.15 7.22 2jrrA4 TYR 50 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 2jrrA4 VAL 51 H 0.13 0.46 0.20 -0.55 8.24 8.47 2jrrA4 VAL 51 HA 0.25 0.17 0.93 -0.75 4.13 4.73 2jrrA4 VAL 51 HB 0.07 -0.07 -0.09 -0.04 2.12 1.99 2jrrA4 VAL 51 HG13 0.11 0.07 -0.19 -0.04 0.97 0.91 2jrrA4 VAL 51 HG23 0.06 0.02 -0.20 -0.04 0.95 0.78 2jrrA4 LEU 52 H 0.15 0.50 0.22 -0.55 8.37 8.68 2jrrA4 LEU 52 HA 0.08 0.13 0.37 -0.75 4.35 4.18 2jrrA4 LEU 52 HB2 0.07 -0.01 -0.10 -0.04 1.64 1.56 2jrrA4 LEU 52 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 2jrrA4 LEU 52 HG 0.04 0.09 -0.47 -0.04 1.64 1.26 2jrrA4 LEU 52 HD13 0.05 0.01 -0.34 -0.04 0.93 0.60 2jrrA4 LEU 52 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 2jrrA4 LYS 53 H 0.05 0.60 0.21 -0.55 8.42 8.73 2jrrA4 LYS 53 HA 0.03 -0.06 0.49 -0.75 4.32 4.03 2jrrA4 LYS 53 HB2 0.03 0.05 0.04 -0.04 1.87 1.95 2jrrA4 LYS 53 HB3 0.03 0.08 0.30 -0.04 1.79 2.16 2jrrA4 LYS 53 HG2 0.02 0.00 -0.12 -0.04 1.46 1.32 2jrrA4 LYS 53 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.36 2jrrA4 LYS 53 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2jrrA4 LYS 53 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 2jrrA4 LYS 53 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2jrrA4 LYS 53 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2jrrA4 GLY 54 H 0.02 0.15 0.28 -0.55 8.43 8.34 2jrrA4 GLY 54 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2jrrA4 GLY 54 HA3 0.01 0.18 0.83 -0.51 4.01 4.52 2jrrA4 SER 55 H 0.04 0.53 0.06 -0.55 8.46 8.55 2jrrA4 SER 55 HA 0.04 0.07 0.51 -0.75 4.49 4.35 2jrrA4 SER 55 HB2 0.08 -0.01 0.20 -0.04 3.95 4.18 2jrrA4 SER 55 HB3 0.08 0.08 0.23 -0.04 3.93 4.29 2jrrA4 LYS 56 H 0.04 0.19 0.19 -0.55 8.42 8.28 2jrrA4 LYS 56 HA 0.02 0.18 0.57 -0.75 4.32 4.34 2jrrA4 LYS 56 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 2jrrA4 LYS 56 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 2jrrA4 LYS 56 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 2jrrA4 LYS 56 HG3 0.04 -0.05 0.12 -0.04 1.46 1.53 2jrrA4 LYS 56 HD2 0.09 -0.17 -0.05 -0.04 1.69 1.52 2jrrA4 LYS 56 HD3 0.09 0.01 -0.21 -0.04 1.68 1.52 2jrrA4 LYS 56 HE2 0.08 0.16 -0.04 -0.04 2.99 3.15 2jrrA4 LYS 56 HE3 0.05 -0.10 0.02 -0.04 2.99 2.92 2jrrA4 ALA 57 H 0.10 -0.06 -0.31 -0.55 8.40 7.59 2jrrA4 ALA 57 HA 0.11 0.13 0.61 -0.75 4.34 4.43 2jrrA4 ALA 57 HB3 0.21 0.02 -0.01 -0.04 1.41 1.58 2jrrA4 ASP 58 H 0.05 0.16 -0.38 -0.55 8.40 7.68 2jrrA4 ASP 58 HA 0.01 0.07 0.53 -0.75 4.63 4.48 2jrrA4 ASP 58 HB2 0.03 -0.02 0.03 -0.04 2.71 2.72 2jrrA4 ASP 58 HB3 0.01 0.18 0.03 -0.04 2.70 2.88 2jrrA4 ALA 59 H -0.01 0.02 0.07 -0.55 8.40 7.93 2jrrA4 ALA 59 HA -0.03 -0.10 0.38 -0.75 4.34 3.84 2jrrA4 ALA 59 HB3 -0.05 0.07 0.03 -0.04 1.41 1.41 2jrrA4 LEU 60 H -0.05 0.05 0.04 -0.55 8.37 7.87 2jrrA4 LEU 60 HA -0.21 0.27 0.24 -0.75 4.35 3.89 2jrrA4 LEU 60 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.57 2jrrA4 LEU 60 HB3 0.03 0.01 0.12 -0.04 1.64 1.76 2jrrA4 LEU 60 HG 0.01 0.16 -0.08 -0.04 1.64 1.69 2jrrA4 LEU 60 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.80 2jrrA4 LEU 60 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2jrrA4 GLU 61 H -0.08 -0.00 -0.63 -0.55 8.60 7.34 2jrrA4 GLU 61 HA -0.04 0.04 0.57 -0.75 4.29 4.10 2jrrA4 GLU 61 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2jrrA4 GLU 61 HB3 0.20 0.05 0.14 -0.04 1.99 2.34 2jrrA4 GLU 61 HG2 -0.03 0.02 0.02 -0.04 2.34 2.32 2jrrA4 GLU 61 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 2jrrA4 HIS 62 H 0.04 0.22 0.22 -0.55 8.41 8.35 2jrrA4 HIS 62 HA 0.01 0.26 0.53 -0.75 4.63 4.68 2jrrA4 HIS 62 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.25 2jrrA4 HIS 62 HB3 -0.06 0.01 0.13 -0.04 3.20 3.24 2jrrA4 HIS 62 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 2jrrA4 HIS 62 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2jrrA4 HIS 63 H 0.01 0.03 -0.26 -0.55 8.41 7.65 2jrrA4 HIS 63 HA 0.01 0.13 0.55 -0.75 4.63 4.57 2jrrA4 HIS 63 HB2 -0.05 -0.01 0.06 -0.04 3.26 3.23 2jrrA4 HIS 63 HB3 -0.21 -0.01 -0.02 -0.04 3.20 2.93 2jrrA4 HIS 63 HD2 -0.09 0.02 -0.12 -0.04 6.97 6.74 2jrrA4 HIS 63 HE1 0.01 -0.00 0.02 -0.04 7.75 7.74 2jrrA4 HIS 64 H -0.15 0.12 -0.41 -0.55 8.41 7.43 2jrrA4 HIS 64 HA -0.03 0.16 0.54 -0.75 4.63 4.55 2jrrA4 HIS 64 HB2 -0.05 0.14 0.15 -0.04 3.26 3.45 2jrrA4 HIS 64 HB3 -0.05 -0.14 -0.01 -0.04 3.20 2.96 2jrrA4 HIS 64 HD2 -0.05 0.18 -0.02 -0.04 6.97 7.03 2jrrA4 HIS 64 HE1 -0.03 -0.08 0.02 -0.04 7.75 7.61 2jrrA4 HIS 65 H 0.05 0.24 0.21 -0.55 8.41 8.36 2jrrA4 HIS 65 HA 0.03 0.22 0.74 -0.75 4.63 4.86 2jrrA4 HIS 65 HB2 -0.08 -0.10 0.19 -0.04 3.26 3.23 2jrrA4 HIS 65 HB3 0.07 0.00 0.02 -0.04 3.20 3.25 2jrrA4 HIS 65 HD2 0.02 -0.03 0.01 -0.04 6.97 6.92 2jrrA4 HIS 65 HE1 -0.08 -0.05 0.02 -0.04 7.75 7.59 2jrrA4 HIS 66 H -0.16 0.11 0.10 -0.55 8.41 7.92 2jrrA4 HIS 66 HA 0.08 0.26 0.78 -0.75 4.63 4.99 2jrrA4 HIS 66 HB2 0.06 0.01 0.17 -0.04 3.26 3.47 2jrrA4 HIS 66 HB3 0.07 0.04 -0.05 -0.04 3.20 3.21 2jrrA4 HIS 66 HD2 0.02 0.00 -0.01 -0.04 6.97 6.94 2jrrA4 HIS 66 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2jrrA4 HIS 67 H 0.03 0.08 -0.25 -0.55 8.41 7.72 2jrrA4 HIS 67 HA 0.02 0.16 0.21 -0.75 4.63 4.26 2jrrA4 HIS 67 HB2 0.00 0.23 -0.05 -0.04 3.26 3.41 2jrrA4 HIS 67 HB3 -0.15 -0.06 -0.10 -0.04 3.20 2.85 2jrrA4 HIS 67 HD2 0.05 -0.02 -0.00 -0.04 6.97 6.96 2jrrA4 HIS 67 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74