============================================================================= 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 12.520 7.276 -0.082 -99.200 -91.000 TRP 31 1.040 12.718 -2.323 3.032 -99.200 -91.000 TRP6 31 1.020 12.560 -2.474 0.684 -99.200 -91.000 TRP 40 1.040 -5.969 2.837 2.476 -99.200 -91.000 TRP6 40 1.020 -5.293 3.984 4.422 -99.200 -91.000 TYR 45 0.840 9.950 10.352 6.991 -99.200 -91.000 TYR 50 0.840 3.898 4.379 -2.385 -99.200 -91.000 HIS 62 0.900 -17.736 -9.572 -3.460 -99.200 -91.000 HIS 63 0.900 -21.652 -5.262 -7.418 -99.200 -91.000 HIS 64 0.900 -19.602 -13.845 -8.818 -99.200 -91.000 HIS 65 0.900 -26.306 -10.575 -12.357 -99.200 -91.000 HIS 66 0.900 -27.412 -17.664 -11.552 -99.200 -91.000 HIS 67 0.900 -22.135 -20.889 -7.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA13 MET 1 HA -0.01 -0.01 0.13 -0.75 4.52 3.87 2jrrA13 MET 1 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 2jrrA13 MET 1 HB3 -0.01 -0.00 0.14 -0.04 2.03 2.12 2jrrA13 MET 1 HG2 -0.01 0.00 0.04 -0.04 2.63 2.63 2jrrA13 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2jrrA13 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 2jrrA13 THR 2 H -0.02 0.27 0.06 -0.55 8.28 8.04 2jrrA13 THR 2 HA -0.02 0.15 0.26 -0.75 4.39 4.02 2jrrA13 THR 2 HB -0.03 -0.08 0.09 -0.04 4.32 4.26 2jrrA13 THR 2 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 2jrrA13 ILE 3 H -0.02 0.34 -0.89 -0.55 8.25 7.13 2jrrA13 ILE 3 HA -0.02 0.04 0.24 -0.75 4.18 3.69 2jrrA13 ILE 3 HB -0.03 0.21 0.17 -0.04 1.89 2.21 2jrrA13 ILE 3 HG12 -0.02 -0.01 -0.30 -0.04 1.49 1.11 2jrrA13 ILE 3 HG13 -0.02 -0.00 -0.04 -0.04 1.21 1.11 2jrrA13 ILE 3 HG23 -0.02 -0.01 0.08 -0.04 0.93 0.93 2jrrA13 ILE 3 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.85 2jrrA13 GLN 4 H -0.03 -0.06 -1.05 -0.55 8.47 6.79 2jrrA13 GLN 4 HA -0.04 -0.01 0.15 -0.75 4.36 3.71 2jrrA13 GLN 4 HB2 -0.03 0.19 -0.14 -0.04 2.15 2.14 2jrrA13 GLN 4 HB3 -0.03 0.00 0.17 -0.04 2.02 2.11 2jrrA13 GLN 4 HG2 -0.02 0.02 -0.07 -0.04 2.40 2.28 2jrrA13 GLN 4 HG3 -0.03 0.00 -0.02 -0.04 2.39 2.30 2jrrA13 GLN 4 HE21 -0.02 0.06 -0.17 -0.04 6.97 6.80 2jrrA13 GLN 4 HE22 -0.02 -0.02 -0.16 -0.04 7.69 7.46 2jrrA13 ALA 5 H -0.04 0.23 -0.55 -0.55 8.40 7.49 2jrrA13 ALA 5 HA -0.07 0.20 0.76 -0.75 4.34 4.48 2jrrA13 ALA 5 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.27 2jrrA13 PRO 6 HA -0.07 0.08 0.61 -0.51 4.44 4.54 2jrrA13 PRO 6 HB2 -0.16 -0.00 0.09 -0.04 2.28 2.17 2jrrA13 PRO 6 HB3 -0.11 0.07 0.06 -0.04 2.02 2.00 2jrrA13 PRO 6 HG2 -0.18 0.02 -0.01 -0.04 2.03 1.82 2jrrA13 PRO 6 HG3 -0.10 0.01 -0.04 -0.04 2.03 1.86 2jrrA13 PRO 6 HD2 -0.13 0.11 0.05 -0.04 3.68 3.67 2jrrA13 PRO 6 HD3 -0.09 0.10 -0.33 -0.04 3.65 3.30 2jrrA13 GLU 7 H -0.06 0.25 0.19 -0.55 8.60 8.43 2jrrA13 GLU 7 HA -0.07 -0.02 0.33 -0.75 4.29 3.78 2jrrA13 GLU 7 HB2 -0.05 0.04 0.16 -0.04 2.09 2.20 2jrrA13 GLU 7 HB3 -0.07 -0.02 0.10 -0.04 1.99 1.96 2jrrA13 GLU 7 HG2 -0.05 0.02 0.02 -0.04 2.34 2.28 2jrrA13 GLU 7 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.26 2jrrA13 THR 8 H -0.08 0.07 0.18 -0.55 8.28 7.90 2jrrA13 THR 8 HA -0.14 0.26 0.92 -0.75 4.39 4.67 2jrrA13 THR 8 HB -0.06 -0.08 0.10 -0.04 4.32 4.23 2jrrA13 THR 8 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 2jrrA13 LYS 9 H -0.13 0.66 0.29 -0.55 8.42 8.70 2jrrA13 LYS 9 HA -0.02 0.15 0.88 -0.75 4.32 4.57 2jrrA13 LYS 9 HB2 -0.32 -0.04 0.04 -0.04 1.87 1.50 2jrrA13 LYS 9 HB3 0.08 -0.01 -0.06 -0.04 1.79 1.76 2jrrA13 LYS 9 HG2 -0.04 0.05 -0.05 -0.04 1.46 1.38 2jrrA13 LYS 9 HG3 -0.19 0.01 -0.41 -0.04 1.46 0.84 2jrrA13 LYS 9 HD2 -0.26 -0.03 -0.10 -0.04 1.69 1.26 2jrrA13 LYS 9 HD3 0.10 -0.02 -0.07 -0.04 1.68 1.65 2jrrA13 LYS 9 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 2jrrA13 LYS 9 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2jrrA13 ILE 10 H 0.03 0.19 0.07 -0.55 8.25 8.00 2jrrA13 ILE 10 HA 0.09 0.29 0.76 -0.75 4.18 4.56 2jrrA13 ILE 10 HB 0.04 -0.02 0.20 -0.04 1.89 2.07 2jrrA13 ILE 10 HG12 0.05 0.02 -0.09 -0.04 1.49 1.43 2jrrA13 ILE 10 HG13 0.02 -0.04 -0.03 -0.04 1.21 1.12 2jrrA13 ILE 10 HG23 0.06 -0.00 -0.17 -0.04 0.93 0.78 2jrrA13 ILE 10 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2jrrA13 VAL 11 H 0.14 0.61 0.33 -0.55 8.24 8.76 2jrrA13 VAL 11 HA 0.09 0.12 0.79 -0.75 4.13 4.38 2jrrA13 VAL 11 HB 0.09 -0.13 0.06 -0.04 2.12 2.10 2jrrA13 VAL 11 HG13 0.22 0.01 -0.17 -0.04 0.97 0.99 2jrrA13 VAL 11 HG23 0.14 0.05 -0.08 -0.04 0.95 1.03 2jrrA13 ASP 12 H 0.06 0.16 0.19 -0.55 8.40 8.26 2jrrA13 ASP 12 HA 0.04 0.13 0.47 -0.75 4.63 4.51 2jrrA13 ASP 12 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 2jrrA13 ASP 12 HB3 0.03 0.03 0.11 -0.04 2.70 2.83 2jrrA13 LYS 13 H 0.05 0.02 -0.25 -0.55 8.42 7.69 2jrrA13 LYS 13 HA 0.02 0.17 0.81 -0.75 4.32 4.56 2jrrA13 LYS 13 HB2 0.03 -0.03 0.03 -0.04 1.87 1.86 2jrrA13 LYS 13 HB3 0.03 0.00 -0.04 -0.04 1.79 1.74 2jrrA13 LYS 13 HG2 0.04 -0.13 0.04 -0.04 1.46 1.37 2jrrA13 LYS 13 HG3 0.04 0.20 -0.16 -0.04 1.46 1.49 2jrrA13 LYS 13 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 2jrrA13 LYS 13 HD3 0.06 0.00 0.00 -0.04 1.68 1.70 2jrrA13 LYS 13 HE2 0.04 -0.04 -0.00 -0.04 2.99 2.94 2jrrA13 LYS 13 HE3 0.07 -0.02 -0.00 -0.04 2.99 2.99 2jrrA13 SER 14 H 0.01 0.12 0.14 -0.55 8.46 8.20 2jrrA13 SER 14 HA 0.03 0.13 0.46 -0.75 4.49 4.36 2jrrA13 SER 14 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 2jrrA13 SER 14 HB3 0.01 0.09 0.09 -0.04 3.93 4.08 2jrrA13 ARG 15 H 0.02 -0.01 -0.00 -0.55 8.46 7.92 2jrrA13 ARG 15 HA 0.11 0.42 0.69 -0.75 4.34 4.81 2jrrA13 ARG 15 HB2 0.00 -0.05 0.09 -0.04 1.90 1.90 2jrrA13 ARG 15 HB3 0.14 -0.00 -0.07 -0.04 1.80 1.82 2jrrA13 ARG 15 HG2 -0.03 -0.09 0.01 -0.04 1.67 1.52 2jrrA13 ARG 15 HG3 -0.16 0.01 -0.02 -0.04 1.67 1.46 2jrrA13 ARG 15 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 2jrrA13 ARG 15 HD3 0.06 0.24 -0.07 -0.04 3.22 3.41 2jrrA13 VAL 16 H 0.17 0.45 0.23 -0.55 8.24 8.54 2jrrA13 VAL 16 HA 0.04 0.10 0.75 -0.75 4.13 4.27 2jrrA13 VAL 16 HB -0.26 -0.04 -0.02 -0.04 2.12 1.76 2jrrA13 VAL 16 HG13 -0.65 -0.00 -0.24 -0.04 0.97 0.03 2jrrA13 VAL 16 HG23 -0.29 0.02 -0.41 -0.04 0.95 0.23 2jrrA13 ALA 17 H -0.24 0.17 0.07 -0.55 8.40 7.85 2jrrA13 ALA 17 HA -0.69 0.31 0.73 -0.75 4.34 3.94 2jrrA13 ALA 17 HB3 -1.00 -0.01 0.04 -0.04 1.41 0.40 2jrrA13 CYS 18 H -0.35 0.53 0.24 -0.55 8.50 8.37 2jrrA13 CYS 18 HA -1.04 0.09 0.66 -0.75 4.58 3.54 2jrrA13 CYS 18 HB2 -0.04 0.07 -0.30 -0.04 2.97 2.66 2jrrA13 CYS 18 HB3 -0.05 0.02 0.09 -0.04 2.97 2.99 2jrrA13 ASP 19 H -1.35 0.19 -0.11 -0.55 8.40 6.58 2jrrA13 ASP 19 HA -0.54 0.17 0.63 -0.75 4.63 4.14 2jrrA13 ASP 19 HB2 -0.28 0.08 -0.06 -0.04 2.71 2.40 2jrrA13 ASP 19 HB3 -0.32 -0.12 0.18 -0.04 2.70 2.39 2jrrA13 GLY 20 H -0.17 0.20 0.02 -0.55 8.43 7.94 2jrrA13 GLY 20 HA2 -0.12 0.08 0.31 -0.51 4.01 3.76 2jrrA13 GLY 20 HA3 0.06 0.18 0.78 -0.51 4.01 4.51 2jrrA13 GLY 21 H 0.05 0.36 0.26 -0.55 8.43 8.56 2jrrA13 GLY 21 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 2jrrA13 GLY 21 HA3 0.04 0.02 0.36 -0.51 4.01 3.92 2jrrA13 GLU 22 H -0.05 0.40 -0.11 -0.55 8.60 8.29 2jrrA13 GLU 22 HA -0.13 0.15 0.24 -0.75 4.29 3.80 2jrrA13 GLU 22 HB2 -0.06 0.03 -0.30 -0.04 2.09 1.72 2jrrA13 GLU 22 HB3 -0.13 -0.15 -0.01 -0.04 1.99 1.66 2jrrA13 GLU 22 HG2 0.00 0.26 0.19 -0.04 2.34 2.75 2jrrA13 GLU 22 HG3 -0.03 0.00 0.03 -0.04 2.34 2.30 2jrrA13 GLY 23 H -0.35 0.20 0.04 -0.55 8.43 7.77 2jrrA13 GLY 23 HA2 -0.62 0.13 0.30 -0.51 4.01 3.31 2jrrA13 GLY 23 HA3 -0.24 0.06 0.27 -0.51 4.01 3.59 2jrrA13 ALA 24 H -0.15 0.06 -0.23 -0.55 8.40 7.54 2jrrA13 ALA 24 HA -0.08 0.19 0.52 -0.75 4.34 4.22 2jrrA13 ALA 24 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 2jrrA13 LEU 25 H -0.17 0.21 -0.92 -0.55 8.37 6.95 2jrrA13 LEU 25 HA -0.04 0.24 0.83 -0.75 4.35 4.62 2jrrA13 LEU 25 HB2 -0.05 0.00 -0.15 -0.04 1.64 1.41 2jrrA13 LEU 25 HB3 -0.04 -0.30 0.19 -0.04 1.64 1.45 2jrrA13 LEU 25 HG -0.02 0.09 0.04 -0.04 1.64 1.71 2jrrA13 LEU 25 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 2jrrA13 LEU 25 HD23 0.00 -0.03 0.06 -0.04 0.89 0.88 2jrrA13 GLY 26 H -0.05 0.29 -0.25 -0.55 8.43 7.88 2jrrA13 GLY 26 HA2 -0.02 0.01 0.24 -0.51 4.01 3.73 2jrrA13 GLY 26 HA3 0.04 0.05 1.00 -0.51 4.01 4.59 2jrrA13 HIS 27 H 0.03 0.64 0.05 -0.55 8.41 8.59 2jrrA13 HIS 27 HA -0.19 -0.18 0.21 -0.75 4.63 3.72 2jrrA13 HIS 27 HB2 -0.11 0.40 -0.18 -0.04 3.26 3.33 2jrrA13 HIS 27 HB3 -0.19 -0.04 0.00 -0.04 3.20 2.93 2jrrA13 HIS 27 HD2 -0.14 0.18 -0.11 -0.04 6.97 6.85 2jrrA13 HIS 27 HE1 -0.02 0.25 -0.51 -0.04 7.75 7.43 2jrrA13 PRO 28 HA -0.04 0.12 0.39 -0.51 4.44 4.40 2jrrA13 PRO 28 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.23 2jrrA13 PRO 28 HB3 -0.04 0.05 0.06 -0.04 2.02 2.04 2jrrA13 PRO 28 HG2 -0.10 -0.09 0.05 -0.04 2.03 1.84 2jrrA13 PRO 28 HG3 -0.08 0.08 0.05 -0.04 2.03 2.04 2jrrA13 PRO 28 HD2 -0.16 0.06 0.24 -0.04 3.68 3.78 2jrrA13 PRO 28 HD3 -0.08 0.11 0.01 -0.04 3.65 3.65 2jrrA13 ARG 29 H -0.12 0.08 -0.19 -0.55 8.46 7.68 2jrrA13 ARG 29 HA -0.25 0.03 0.08 -0.75 4.34 3.45 2jrrA13 ARG 29 HB2 0.01 0.28 0.09 -0.04 1.90 2.23 2jrrA13 ARG 29 HB3 0.04 -0.05 0.14 -0.04 1.80 1.89 2jrrA13 ARG 29 HG2 0.20 -0.02 0.02 -0.04 1.67 1.83 2jrrA13 ARG 29 HG3 0.29 -0.08 -0.10 -0.04 1.67 1.75 2jrrA13 ARG 29 HD2 -0.17 -0.07 -0.04 -0.04 3.22 2.91 2jrrA13 ARG 29 HD3 0.03 0.19 0.13 -0.04 3.22 3.53 2jrrA13 VAL 30 H -0.43 0.18 -0.07 -0.55 8.24 7.37 2jrrA13 VAL 30 HA -0.04 0.18 0.77 -0.75 4.13 4.29 2jrrA13 VAL 30 HB -0.22 -0.09 -0.06 -0.04 2.12 1.71 2jrrA13 VAL 30 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 2jrrA13 VAL 30 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 2jrrA13 TRP 31 H 0.21 0.21 0.05 -0.55 7.97 7.90 2jrrA13 TRP 31 HA -0.05 0.18 0.70 -0.75 4.62 4.70 2jrrA13 TRP 31 HB2 -0.02 0.01 0.07 -0.04 3.23 3.24 2jrrA13 TRP 31 HB3 -0.03 0.03 -0.09 -0.04 3.23 3.10 2jrrA13 TRP 31 HD1 -0.02 0.04 -0.14 -0.04 7.22 7.06 2jrrA13 TRP 31 HE1 -0.01 0.05 -0.13 -0.04 10.20 10.07 2jrrA13 TRP 31 HE3 -0.04 -0.04 -0.35 -0.04 7.59 7.12 2jrrA13 TRP 31 HZ2 -0.01 0.04 -0.06 -0.04 7.44 7.37 2jrrA13 TRP 31 HZ3 -0.03 0.05 -0.15 -0.04 7.13 6.96 2jrrA13 TRP 31 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.11 2jrrA13 LEU 32 H 0.05 0.74 0.36 -0.55 8.37 8.98 2jrrA13 LEU 32 HA 0.07 0.10 0.74 -0.75 4.35 4.51 2jrrA13 LEU 32 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 2jrrA13 LEU 32 HB3 0.06 -0.00 0.00 -0.04 1.64 1.66 2jrrA13 LEU 32 HG 0.06 0.01 0.05 -0.04 1.64 1.72 2jrrA13 LEU 32 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 2jrrA13 LEU 32 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 2jrrA13 GLN 33 H 0.05 0.17 0.13 -0.55 8.47 8.28 2jrrA13 GLN 33 HA 0.04 0.16 0.76 -0.75 4.36 4.57 2jrrA13 GLN 33 HB2 0.03 0.03 -0.10 -0.04 2.15 2.07 2jrrA13 GLN 33 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 2jrrA13 GLN 33 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.24 2jrrA13 GLN 33 HG3 -0.01 -0.02 -0.45 -0.04 2.39 1.87 2jrrA13 GLN 33 HE21 0.00 0.15 -0.20 -0.04 6.97 6.88 2jrrA13 GLN 33 HE22 -0.01 -0.08 -0.07 -0.04 7.69 7.49 2jrrA13 ILE 34 H 0.03 0.41 0.04 -0.55 8.25 8.18 2jrrA13 ILE 34 HA 0.01 0.18 0.58 -0.75 4.18 4.20 2jrrA13 ILE 34 HB 0.04 -0.11 0.11 -0.04 1.89 1.88 2jrrA13 ILE 34 HG12 0.13 -0.02 -0.13 -0.04 1.49 1.43 2jrrA13 ILE 34 HG13 0.06 0.24 0.02 -0.04 1.21 1.49 2jrrA13 ILE 34 HG23 0.05 -0.02 -0.32 -0.04 0.93 0.60 2jrrA13 ILE 34 HD13 0.12 0.01 -0.21 -0.04 0.88 0.76 2jrrA13 PRO 35 HA -0.05 0.13 0.49 -0.51 4.44 4.50 2jrrA13 PRO 35 HB2 -0.11 -0.18 0.12 -0.04 2.28 2.07 2jrrA13 PRO 35 HB3 -0.08 0.14 0.10 -0.04 2.02 2.14 2jrrA13 PRO 35 HG2 -0.26 -0.35 0.20 -0.04 2.03 1.58 2jrrA13 PRO 35 HG3 -0.17 0.14 0.18 -0.04 2.03 2.14 2jrrA13 PRO 35 HD2 -0.17 0.17 0.31 -0.04 3.68 3.95 2jrrA13 PRO 35 HD3 -0.07 0.51 0.44 -0.04 3.65 4.49 2jrrA13 GLU 36 H -0.05 0.20 0.17 -0.55 8.60 8.37 2jrrA13 GLU 36 HA -0.05 0.12 0.56 -0.75 4.29 4.16 2jrrA13 GLU 36 HB2 -0.04 -0.00 0.06 -0.04 2.09 2.07 2jrrA13 GLU 36 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 2jrrA13 GLU 36 HG2 -0.02 0.04 0.02 -0.04 2.34 2.33 2jrrA13 GLU 36 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.31 2jrrA13 ASP 37 H -0.09 -0.03 -0.17 -0.55 8.40 7.57 2jrrA13 ASP 37 HA -0.08 0.11 0.45 -0.75 4.63 4.36 2jrrA13 ASP 37 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.69 2jrrA13 ASP 37 HB3 -0.14 -0.08 0.11 -0.04 2.70 2.54 2jrrA13 THR 38 H -0.28 -0.01 -0.14 -0.55 8.28 7.31 2jrrA13 THR 38 HA -0.39 0.18 0.64 -0.75 4.39 4.06 2jrrA13 THR 38 HB -2.17 0.03 0.04 -0.04 4.32 2.18 2jrrA13 THR 38 HG23 -0.54 -0.01 0.03 -0.04 1.22 0.65 2jrrA13 GLY 39 H -0.30 0.39 0.11 -0.55 8.43 8.08 2jrrA13 GLY 39 HA2 -0.05 0.04 0.37 -0.51 4.01 3.86 2jrrA13 GLY 39 HA3 -0.01 0.04 0.85 -0.51 4.01 4.38 2jrrA13 TRP 40 H -0.55 0.11 0.05 -0.55 7.97 7.02 2jrrA13 TRP 40 HA 0.06 0.24 0.80 -0.75 4.62 4.97 2jrrA13 TRP 40 HB2 0.05 0.03 -0.19 -0.04 3.23 3.08 2jrrA13 TRP 40 HB3 0.04 0.02 -0.18 -0.04 3.23 3.06 2jrrA13 TRP 40 HD1 0.02 -0.00 -0.31 -0.04 7.22 6.89 2jrrA13 TRP 40 HE1 0.01 0.06 -0.07 -0.04 10.20 10.16 2jrrA13 TRP 40 HE3 0.04 -0.01 -0.65 -0.04 7.59 6.93 2jrrA13 TRP 40 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.39 2jrrA13 TRP 40 HZ3 0.02 -0.04 -0.10 -0.04 7.13 6.96 2jrrA13 TRP 40 HH2 0.01 0.00 -0.05 -0.04 7.19 7.11 2jrrA13 VAL 41 H 0.43 0.60 0.24 -0.55 8.24 8.96 2jrrA13 VAL 41 HA 0.34 0.11 0.72 -0.75 4.13 4.55 2jrrA13 VAL 41 HB 0.13 0.05 -0.20 -0.04 2.12 2.06 2jrrA13 VAL 41 HG13 0.24 0.02 -0.10 -0.04 0.97 1.08 2jrrA13 VAL 41 HG23 0.13 0.01 -0.00 -0.04 0.95 1.05 2jrrA13 GLU 42 H 0.29 0.15 0.15 -0.55 8.60 8.64 2jrrA13 GLU 42 HA 0.13 0.25 0.90 -0.75 4.29 4.82 2jrrA13 GLU 42 HB2 0.16 -0.04 0.05 -0.04 2.09 2.22 2jrrA13 GLU 42 HB3 0.06 0.08 -0.08 -0.04 1.99 2.00 2jrrA13 GLU 42 HG2 -0.06 0.09 -0.13 -0.04 2.34 2.20 2jrrA13 GLU 42 HG3 0.41 -0.11 -0.19 -0.04 2.34 2.41 2jrrA13 CYS 43 H 0.08 0.66 0.09 -0.55 8.50 8.78 2jrrA13 CYS 43 HA 0.12 0.20 0.79 -0.75 4.58 4.93 2jrrA13 CYS 43 HB2 0.10 -0.08 0.13 -0.04 2.97 3.08 2jrrA13 CYS 43 HB3 0.16 -0.20 0.07 -0.04 2.97 2.96 2jrrA13 PRO 44 HA -0.10 0.11 0.28 -0.51 4.44 4.22 2jrrA13 PRO 44 HB2 -0.50 0.03 0.02 -0.04 2.28 1.80 2jrrA13 PRO 44 HB3 -0.14 0.04 0.09 -0.04 2.02 1.97 2jrrA13 PRO 44 HG2 -0.18 -0.01 0.06 -0.04 2.03 1.86 2jrrA13 PRO 44 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 2jrrA13 PRO 44 HD2 0.11 0.07 0.29 -0.04 3.68 4.11 2jrrA13 PRO 44 HD3 0.04 0.33 0.23 -0.04 3.65 4.21 2jrrA13 TYR 45 H 0.11 -0.06 -0.53 -0.55 8.29 7.26 2jrrA13 TYR 45 HA 0.02 0.25 0.85 -0.75 4.56 4.92 2jrrA13 TYR 45 HB2 0.02 -0.13 0.09 -0.04 3.06 3.00 2jrrA13 TYR 45 HB3 0.03 -0.02 -0.16 -0.04 2.98 2.79 2jrrA13 TYR 45 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 2jrrA13 TYR 45 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 2jrrA13 CYS 46 H 0.21 -0.03 0.06 -0.55 8.50 8.19 2jrrA13 CYS 46 HA 0.10 0.18 0.56 -0.75 4.58 4.67 2jrrA13 CYS 46 HB2 0.20 0.12 0.08 -0.04 2.97 3.33 2jrrA13 CYS 46 HB3 0.16 -0.13 0.08 -0.04 2.97 3.03 2jrrA13 ASP 47 H 0.07 0.11 -0.38 -0.55 8.40 7.64 2jrrA13 ASP 47 HA 0.00 0.17 0.27 -0.75 4.63 4.31 2jrrA13 ASP 47 HB2 0.01 0.03 -0.32 -0.04 2.71 2.39 2jrrA13 ASP 47 HB3 -0.01 0.13 0.09 -0.04 2.70 2.87 2jrrA13 CYS 48 H 0.02 -0.08 -0.83 -0.55 8.50 7.07 2jrrA13 CYS 48 HA -0.13 0.27 0.45 -0.75 4.58 4.42 2jrrA13 CYS 48 HB2 -0.12 -0.13 -0.03 -0.04 2.97 2.64 2jrrA13 CYS 48 HB3 -0.52 0.01 -0.06 -0.04 2.97 2.36 2jrrA13 LYS 49 H -0.20 0.75 0.29 -0.55 8.42 8.71 2jrrA13 LYS 49 HA 0.01 0.25 1.07 -0.75 4.32 4.90 2jrrA13 LYS 49 HB2 -0.13 0.01 -0.10 -0.04 1.87 1.61 2jrrA13 LYS 49 HB3 -0.15 0.12 0.07 -0.04 1.79 1.79 2jrrA13 LYS 49 HG2 -0.17 -0.08 -0.25 -0.04 1.46 0.92 2jrrA13 LYS 49 HG3 -0.11 -0.02 -0.22 -0.04 1.46 1.07 2jrrA13 LYS 49 HD2 -0.38 -0.02 -0.09 -0.04 1.69 1.15 2jrrA13 LYS 49 HD3 -0.34 0.09 -0.06 -0.04 1.68 1.33 2jrrA13 LYS 49 HE2 -1.86 -0.06 -0.18 -0.04 2.99 0.86 2jrrA13 LYS 49 HE3 -0.99 0.00 -0.09 -0.04 2.99 1.87 2jrrA13 TYR 50 H 0.26 0.59 0.23 -0.55 8.29 8.81 2jrrA13 TYR 50 HA 0.07 0.17 0.76 -0.75 4.56 4.82 2jrrA13 TYR 50 HB2 0.11 -0.05 0.14 -0.04 3.06 3.21 2jrrA13 TYR 50 HB3 0.09 0.07 0.00 -0.04 2.98 3.09 2jrrA13 TYR 50 HD2 0.07 0.06 -0.09 -0.04 7.15 7.15 2jrrA13 TYR 50 HE2 0.05 -0.03 -0.11 -0.04 6.85 6.73 2jrrA13 VAL 51 H 0.14 0.40 0.24 -0.55 8.24 8.47 2jrrA13 VAL 51 HA 0.29 0.14 1.01 -0.75 4.13 4.82 2jrrA13 VAL 51 HB 0.10 -0.07 -0.03 -0.04 2.12 2.07 2jrrA13 VAL 51 HG13 0.15 0.05 -0.23 -0.04 0.97 0.90 2jrrA13 VAL 51 HG23 0.11 0.02 -0.16 -0.04 0.95 0.88 2jrrA13 LEU 52 H 0.15 0.65 0.25 -0.55 8.37 8.88 2jrrA13 LEU 52 HA 0.09 0.25 0.50 -0.75 4.35 4.44 2jrrA13 LEU 52 HB2 0.06 -0.01 -0.08 -0.04 1.64 1.57 2jrrA13 LEU 52 HB3 0.06 -0.12 0.09 -0.04 1.64 1.62 2jrrA13 LEU 52 HG 0.04 0.07 -0.41 -0.04 1.64 1.30 2jrrA13 LEU 52 HD13 0.04 0.04 -0.22 -0.04 0.93 0.75 2jrrA13 LEU 52 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2jrrA13 LYS 53 H 0.07 0.78 0.16 -0.55 8.42 8.87 2jrrA13 LYS 53 HA 0.05 -0.03 0.32 -0.75 4.32 3.91 2jrrA13 LYS 53 HB2 0.05 0.05 -0.37 -0.04 1.87 1.56 2jrrA13 LYS 53 HB3 0.04 -0.04 -0.08 -0.04 1.79 1.68 2jrrA13 LYS 53 HG2 0.03 0.01 -0.23 -0.04 1.46 1.23 2jrrA13 LYS 53 HG3 0.04 -0.00 -0.07 -0.04 1.46 1.38 2jrrA13 LYS 53 HD2 0.04 0.10 -0.06 -0.04 1.69 1.73 2jrrA13 LYS 53 HD3 0.03 -0.08 -0.06 -0.04 1.68 1.54 2jrrA13 LYS 53 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.92 2jrrA13 LYS 53 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2jrrA13 GLY 54 H 0.04 0.13 0.18 -0.55 8.43 8.24 2jrrA13 GLY 54 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 2jrrA13 GLY 54 HA3 0.02 0.15 0.71 -0.51 4.01 4.39 2jrrA13 SER 55 H 0.05 0.28 0.03 -0.55 8.46 8.28 2jrrA13 SER 55 HA 0.02 0.20 0.61 -0.75 4.49 4.57 2jrrA13 SER 55 HB2 0.03 -0.09 0.23 -0.04 3.95 4.08 2jrrA13 SER 55 HB3 0.04 0.09 0.02 -0.04 3.93 4.05 2jrrA13 LYS 56 H 0.03 0.21 0.16 -0.55 8.42 8.27 2jrrA13 LYS 56 HA 0.05 0.06 0.52 -0.75 4.32 4.19 2jrrA13 LYS 56 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 2jrrA13 LYS 56 HB3 0.02 0.02 0.14 -0.04 1.79 1.94 2jrrA13 LYS 56 HG2 0.01 -0.16 0.10 -0.04 1.46 1.37 2jrrA13 LYS 56 HG3 0.04 0.11 -0.03 -0.04 1.46 1.54 2jrrA13 LYS 56 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2jrrA13 LYS 56 HD3 -0.06 0.05 -0.46 -0.04 1.68 1.18 2jrrA13 LYS 56 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 2jrrA13 LYS 56 HE3 0.02 -0.13 0.01 -0.04 2.99 2.85 2jrrA13 ALA 57 H 0.09 0.05 -0.11 -0.55 8.40 7.88 2jrrA13 ALA 57 HA 0.13 0.14 0.38 -0.75 4.34 4.24 2jrrA13 ALA 57 HB3 0.30 0.07 0.02 -0.04 1.41 1.75 2jrrA13 ASP 58 H 0.09 -0.05 -0.27 -0.55 8.40 7.62 2jrrA13 ASP 58 HA 0.06 0.15 0.56 -0.75 4.63 4.64 2jrrA13 ASP 58 HB2 0.07 0.08 -0.02 -0.04 2.71 2.81 2jrrA13 ASP 58 HB3 0.06 -0.17 0.21 -0.04 2.70 2.76 2jrrA13 ALA 59 H 0.05 0.42 -0.13 -0.55 8.40 8.21 2jrrA13 ALA 59 HA 0.04 0.05 0.49 -0.75 4.34 4.17 2jrrA13 ALA 59 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.37 2jrrA13 LEU 60 H 0.05 0.16 -0.01 -0.55 8.37 8.02 2jrrA13 LEU 60 HA 0.04 -0.06 0.43 -0.75 4.35 4.00 2jrrA13 LEU 60 HB2 0.04 0.24 0.14 -0.04 1.64 2.03 2jrrA13 LEU 60 HB3 0.03 -0.11 0.05 -0.04 1.64 1.57 2jrrA13 LEU 60 HG 0.05 0.05 -0.46 -0.04 1.64 1.24 2jrrA13 LEU 60 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.86 2jrrA13 LEU 60 HD23 0.06 0.01 0.05 -0.04 0.89 0.97 2jrrA13 GLU 61 H 0.00 0.01 0.08 -0.55 8.60 8.15 2jrrA13 GLU 61 HA -0.19 -0.04 0.35 -0.75 4.29 3.65 2jrrA13 GLU 61 HB2 -0.03 0.33 0.04 -0.04 2.09 2.39 2jrrA13 GLU 61 HB3 -0.34 -0.08 0.04 -0.04 1.99 1.57 2jrrA13 GLU 61 HG2 -0.02 -0.03 -0.25 -0.04 2.34 2.00 2jrrA13 GLU 61 HG3 0.01 0.01 -0.07 -0.04 2.34 2.24 2jrrA13 HIS 62 H -0.74 0.15 0.09 -0.55 8.41 7.37 2jrrA13 HIS 62 HA -0.11 0.17 0.68 -0.75 4.63 4.62 2jrrA13 HIS 62 HB2 0.01 0.02 -0.06 -0.04 3.26 3.19 2jrrA13 HIS 62 HB3 -0.04 0.09 -0.17 -0.04 3.20 3.05 2jrrA13 HIS 62 HD2 -0.05 -0.01 -0.13 -0.04 6.97 6.74 2jrrA13 HIS 62 HE1 -0.05 -0.00 0.02 -0.04 7.75 7.67 2jrrA13 HIS 63 H 0.05 0.25 0.10 -0.55 8.41 8.28 2jrrA13 HIS 63 HA -0.10 0.15 0.94 -0.75 4.63 4.87 2jrrA13 HIS 63 HB2 -0.04 0.02 0.07 -0.04 3.26 3.27 2jrrA13 HIS 63 HB3 -0.13 -0.02 -0.02 -0.04 3.20 2.99 2jrrA13 HIS 63 HD2 -0.10 0.01 -0.04 -0.04 6.97 6.80 2jrrA13 HIS 63 HE1 -0.04 0.07 -0.08 -0.04 7.75 7.66 2jrrA13 HIS 64 H -0.19 0.23 0.09 -0.55 8.41 7.99 2jrrA13 HIS 64 HA -0.12 -0.00 0.32 -0.75 4.63 4.08 2jrrA13 HIS 64 HB2 0.03 0.02 0.00 -0.04 3.26 3.27 2jrrA13 HIS 64 HB3 0.02 0.16 0.09 -0.04 3.20 3.43 2jrrA13 HIS 64 HD2 0.06 -0.02 -0.29 -0.04 6.97 6.66 2jrrA13 HIS 64 HE1 0.11 -0.05 -0.02 -0.04 7.75 7.74 2jrrA13 HIS 65 H -0.07 0.12 0.09 -0.55 8.41 8.00 2jrrA13 HIS 65 HA -0.08 0.03 0.54 -0.75 4.63 4.36 2jrrA13 HIS 65 HB2 0.08 0.00 0.16 -0.04 3.26 3.46 2jrrA13 HIS 65 HB3 -0.04 0.01 0.03 -0.04 3.20 3.16 2jrrA13 HIS 65 HD2 -0.06 0.02 -0.01 -0.04 6.97 6.87 2jrrA13 HIS 65 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2jrrA13 HIS 66 H -0.11 0.09 0.23 -0.55 8.41 8.07 2jrrA13 HIS 66 HA -0.04 0.02 0.32 -0.75 4.63 4.17 2jrrA13 HIS 66 HB2 0.02 0.29 0.21 -0.04 3.26 3.73 2jrrA13 HIS 66 HB3 -0.16 -0.17 0.22 -0.04 3.20 3.04 2jrrA13 HIS 66 HD2 -0.08 0.01 0.04 -0.04 6.97 6.89 2jrrA13 HIS 66 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 2jrrA13 HIS 67 H -0.22 0.13 0.05 -0.55 8.41 7.83 2jrrA13 HIS 67 HA 0.14 0.23 0.41 -0.75 4.63 4.65 2jrrA13 HIS 67 HB2 0.08 0.01 0.03 -0.04 3.26 3.34 2jrrA13 HIS 67 HB3 0.21 0.13 -0.14 -0.04 3.20 3.35 2jrrA13 HIS 67 HD2 0.10 0.04 -0.15 -0.04 6.97 6.91 2jrrA13 HIS 67 HE1 0.05 0.01 0.00 -0.04 7.75 7.77