============================================================================= 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 12.297 7.820 -0.594 -99.200 -91.000 TRP 31 1.040 12.578 -2.224 2.570 -99.200 -91.000 TRP6 31 1.020 11.908 -2.754 0.370 -99.200 -91.000 TRP 40 1.040 -5.575 3.475 2.563 -99.200 -91.000 TRP6 40 1.020 -4.644 4.824 4.261 -99.200 -91.000 TYR 45 0.840 9.931 10.145 6.982 -99.200 -91.000 TYR 50 0.840 4.022 4.597 -1.794 -99.200 -91.000 HIS 62 0.900 -15.637 3.072 -8.870 -99.200 -91.000 HIS 63 0.900 -13.479 4.945 -12.935 -99.200 -91.000 HIS 64 0.900 -12.414 -0.171 -20.256 -99.200 -91.000 HIS 65 0.900 -18.384 -4.900 -18.987 -99.200 -91.000 HIS 66 0.900 -20.521 -3.198 -13.535 -99.200 -91.000 HIS 67 0.900 -16.608 -8.703 -11.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrrA19 MET 1 HA -0.01 -0.12 0.22 -0.75 4.52 3.86 2jrrA19 MET 1 HB2 -0.01 0.01 0.07 -0.04 2.15 2.18 2jrrA19 MET 1 HB3 -0.01 0.02 0.13 -0.04 2.03 2.14 2jrrA19 MET 1 HG2 -0.01 -0.00 -0.10 -0.04 2.63 2.48 2jrrA19 MET 1 HG3 -0.01 -0.03 -0.00 -0.04 2.56 2.48 2jrrA19 MET 1 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.04 2jrrA19 THR 2 H -0.01 0.08 0.11 -0.55 8.28 7.90 2jrrA19 THR 2 HA -0.01 0.23 0.69 -0.75 4.39 4.55 2jrrA19 THR 2 HB -0.02 -0.07 -0.06 -0.04 4.32 4.13 2jrrA19 THR 2 HG23 -0.02 0.01 0.01 -0.04 1.22 1.19 2jrrA19 ILE 3 H -0.01 0.04 -0.15 -0.55 8.25 7.58 2jrrA19 ILE 3 HA -0.01 -0.02 0.29 -0.75 4.18 3.67 2jrrA19 ILE 3 HB -0.01 0.02 0.10 -0.04 1.89 1.96 2jrrA19 ILE 3 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.35 2jrrA19 ILE 3 HG13 -0.01 -0.04 -0.70 -0.04 1.21 0.43 2jrrA19 ILE 3 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.86 2jrrA19 ILE 3 HD13 -0.01 0.02 0.12 -0.04 0.88 0.96 2jrrA19 GLN 4 H -0.02 0.00 -0.09 -0.55 8.47 7.82 2jrrA19 GLN 4 HA -0.03 0.02 0.19 -0.75 4.36 3.78 2jrrA19 GLN 4 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 2jrrA19 GLN 4 HB3 -0.03 0.06 0.00 -0.04 2.02 2.00 2jrrA19 GLN 4 HG2 -0.02 0.06 -0.00 -0.04 2.40 2.40 2jrrA19 GLN 4 HG3 -0.02 -0.13 0.06 -0.04 2.39 2.26 2jrrA19 GLN 4 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.93 2jrrA19 GLN 4 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.62 2jrrA19 ALA 5 H -0.04 0.08 0.17 -0.55 8.40 8.07 2jrrA19 ALA 5 HA -0.05 0.05 0.59 -0.75 4.34 4.18 2jrrA19 ALA 5 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.35 2jrrA19 PRO 6 HA -0.05 0.12 0.52 -0.51 4.44 4.52 2jrrA19 PRO 6 HB2 -0.03 0.03 0.26 -0.04 2.28 2.50 2jrrA19 PRO 6 HB3 -0.03 0.02 0.15 -0.04 2.02 2.13 2jrrA19 PRO 6 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 2jrrA19 PRO 6 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 2jrrA19 PRO 6 HD2 -0.03 -0.04 0.23 -0.04 3.68 3.80 2jrrA19 PRO 6 HD3 -0.03 0.20 0.23 -0.04 3.65 4.01 2jrrA19 GLU 7 H -0.08 0.37 -0.75 -0.55 8.60 7.59 2jrrA19 GLU 7 HA -0.08 0.14 0.38 -0.75 4.29 3.98 2jrrA19 GLU 7 HB2 -0.10 0.04 0.05 -0.04 2.09 2.03 2jrrA19 GLU 7 HB3 -0.10 0.09 0.09 -0.04 1.99 2.03 2jrrA19 GLU 7 HG2 -0.05 0.06 -0.14 -0.04 2.34 2.17 2jrrA19 GLU 7 HG3 -0.06 -0.20 -0.14 -0.04 2.34 1.90 2jrrA19 THR 8 H -0.09 0.23 -0.64 -0.55 8.28 7.23 2jrrA19 THR 8 HA -0.16 0.22 1.03 -0.75 4.39 4.73 2jrrA19 THR 8 HB -0.10 -0.01 0.03 -0.04 4.32 4.20 2jrrA19 THR 8 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.93 2jrrA19 LYS 9 H -0.08 0.76 0.37 -0.55 8.42 8.91 2jrrA19 LYS 9 HA -0.00 0.14 0.91 -0.75 4.32 4.62 2jrrA19 LYS 9 HB2 0.00 -0.02 -0.04 -0.04 1.87 1.77 2jrrA19 LYS 9 HB3 0.07 -0.00 -0.08 -0.04 1.79 1.74 2jrrA19 LYS 9 HG2 -0.02 0.08 -0.14 -0.04 1.46 1.34 2jrrA19 LYS 9 HG3 -0.10 -0.06 -0.56 -0.04 1.46 0.70 2jrrA19 LYS 9 HD2 -0.02 0.02 -0.12 -0.04 1.69 1.53 2jrrA19 LYS 9 HD3 -0.07 -0.04 -0.16 -0.04 1.68 1.37 2jrrA19 LYS 9 HE2 0.12 -0.02 -0.10 -0.04 2.99 2.95 2jrrA19 LYS 9 HE3 0.04 0.02 -0.06 -0.04 2.99 2.96 2jrrA19 ILE 10 H 0.03 0.17 0.12 -0.55 8.25 8.03 2jrrA19 ILE 10 HA 0.08 0.24 0.81 -0.75 4.18 4.55 2jrrA19 ILE 10 HB 0.03 -0.03 0.16 -0.04 1.89 2.01 2jrrA19 ILE 10 HG12 0.04 0.06 -0.16 -0.04 1.49 1.39 2jrrA19 ILE 10 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.08 2jrrA19 ILE 10 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.69 2jrrA19 ILE 10 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2jrrA19 VAL 11 H 0.12 0.76 0.31 -0.55 8.24 8.87 2jrrA19 VAL 11 HA 0.06 0.13 0.85 -0.75 4.13 4.42 2jrrA19 VAL 11 HB 0.08 0.13 0.02 -0.04 2.12 2.30 2jrrA19 VAL 11 HG13 0.01 -0.08 0.09 -0.04 0.97 0.95 2jrrA19 VAL 11 HG23 0.15 0.03 -0.11 -0.04 0.95 0.98 2jrrA19 ASP 12 H 0.03 0.15 0.19 -0.55 8.40 8.23 2jrrA19 ASP 12 HA 0.03 0.13 0.59 -0.75 4.63 4.62 2jrrA19 ASP 12 HB2 0.02 0.03 0.14 -0.04 2.71 2.86 2jrrA19 ASP 12 HB3 0.02 0.01 0.08 -0.04 2.70 2.78 2jrrA19 LYS 13 H 0.04 0.08 -0.14 -0.55 8.42 7.84 2jrrA19 LYS 13 HA 0.03 0.24 0.93 -0.75 4.32 4.76 2jrrA19 LYS 13 HB2 0.03 -0.04 0.08 -0.04 1.87 1.90 2jrrA19 LYS 13 HB3 0.03 0.06 -0.08 -0.04 1.79 1.75 2jrrA19 LYS 13 HG2 0.03 -0.12 0.06 -0.04 1.46 1.39 2jrrA19 LYS 13 HG3 0.05 0.08 -0.06 -0.04 1.46 1.49 2jrrA19 LYS 13 HD2 0.07 0.05 0.04 -0.04 1.69 1.80 2jrrA19 LYS 13 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 2jrrA19 LYS 13 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 2jrrA19 LYS 13 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 2jrrA19 SER 14 H 0.02 0.18 0.11 -0.55 8.46 8.24 2jrrA19 SER 14 HA 0.05 0.14 0.37 -0.75 4.49 4.29 2jrrA19 SER 14 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 2jrrA19 SER 14 HB3 0.02 0.07 0.21 -0.04 3.93 4.20 2jrrA19 ARG 15 H 0.06 0.07 -0.59 -0.55 8.46 7.45 2jrrA19 ARG 15 HA 0.15 0.38 1.04 -0.75 4.34 5.16 2jrrA19 ARG 15 HB2 0.12 -0.04 0.06 -0.04 1.90 1.99 2jrrA19 ARG 15 HB3 0.22 0.02 -0.04 -0.04 1.80 1.96 2jrrA19 ARG 15 HG2 0.01 0.09 -0.17 -0.04 1.67 1.56 2jrrA19 ARG 15 HG3 0.01 -0.17 -0.37 -0.04 1.67 1.09 2jrrA19 ARG 15 HD2 -0.10 -0.00 -0.08 -0.04 3.22 3.00 2jrrA19 ARG 15 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.98 2jrrA19 VAL 16 H 0.12 0.54 0.26 -0.55 8.24 8.61 2jrrA19 VAL 16 HA -0.16 0.14 0.87 -0.75 4.13 4.23 2jrrA19 VAL 16 HB -0.40 -0.01 -0.02 -0.04 2.12 1.66 2jrrA19 VAL 16 HG13 -1.03 0.07 0.03 -0.04 0.97 -0.01 2jrrA19 VAL 16 HG23 -0.27 -0.00 -0.24 -0.04 0.95 0.40 2jrrA19 ALA 17 H -0.49 0.11 0.16 -0.55 8.40 7.63 2jrrA19 ALA 17 HA -0.74 0.33 0.76 -0.75 4.34 3.94 2jrrA19 ALA 17 HB3 -0.69 -0.01 0.08 -0.04 1.41 0.76 2jrrA19 CYS 18 H -0.35 0.39 0.32 -0.55 8.50 8.32 2jrrA19 CYS 18 HA -0.09 0.17 0.77 -0.75 4.58 4.68 2jrrA19 CYS 18 HB2 0.01 0.08 -0.27 -0.04 2.97 2.75 2jrrA19 CYS 18 HB3 -0.03 -0.00 -0.13 -0.04 2.97 2.77 2jrrA19 ASP 19 H -0.11 0.05 0.11 -0.55 8.40 7.90 2jrrA19 ASP 19 HA -1.52 -0.02 0.42 -0.75 4.63 2.75 2jrrA19 ASP 19 HB2 -0.28 -0.03 -0.07 -0.04 2.71 2.29 2jrrA19 ASP 19 HB3 -0.16 0.12 0.23 -0.04 2.70 2.84 2jrrA19 GLY 20 H -0.24 0.07 0.10 -0.55 8.43 7.82 2jrrA19 GLY 20 HA2 -0.19 -0.08 0.13 -0.51 4.01 3.36 2jrrA19 GLY 20 HA3 -0.55 0.60 0.56 -0.51 4.01 4.11 2jrrA19 GLY 21 H -0.12 -0.05 -0.06 -0.55 8.43 7.66 2jrrA19 GLY 21 HA2 -0.01 0.09 0.20 -0.51 4.01 3.78 2jrrA19 GLY 21 HA3 0.04 0.18 0.42 -0.51 4.01 4.13 2jrrA19 GLU 22 H -0.08 -0.02 0.12 -0.55 8.60 8.08 2jrrA19 GLU 22 HA -0.02 0.19 0.44 -0.75 4.29 4.15 2jrrA19 GLU 22 HB2 -0.01 0.20 -0.11 -0.04 2.09 2.14 2jrrA19 GLU 22 HB3 -0.02 -0.07 -0.04 -0.04 1.99 1.82 2jrrA19 GLU 22 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2jrrA19 GLU 22 HG3 -0.02 -0.04 -0.11 -0.04 2.34 2.14 2jrrA19 GLY 23 H -0.02 0.22 0.10 -0.55 8.43 8.18 2jrrA19 GLY 23 HA2 -0.02 0.11 0.37 -0.51 4.01 3.96 2jrrA19 GLY 23 HA3 -0.02 0.03 0.48 -0.51 4.01 3.98 2jrrA19 ALA 24 H -0.04 0.15 0.35 -0.55 8.40 8.32 2jrrA19 ALA 24 HA -0.03 0.14 0.46 -0.75 4.34 4.16 2jrrA19 ALA 24 HB3 -0.04 0.01 0.16 -0.04 1.41 1.50 2jrrA19 LEU 25 H -0.08 0.43 -0.70 -0.55 8.37 7.47 2jrrA19 LEU 25 HA -0.17 -0.31 0.19 -0.75 4.35 3.31 2jrrA19 LEU 25 HB2 -0.10 0.32 -0.15 -0.04 1.64 1.67 2jrrA19 LEU 25 HB3 -0.20 -0.04 -0.02 -0.04 1.64 1.34 2jrrA19 LEU 25 HG -0.03 0.13 -0.38 -0.04 1.64 1.32 2jrrA19 LEU 25 HD13 0.05 0.01 -0.12 -0.04 0.93 0.82 2jrrA19 LEU 25 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 2jrrA19 GLY 26 H -0.15 -0.01 -0.52 -0.55 8.43 7.20 2jrrA19 GLY 26 HA2 -0.13 -0.01 0.24 -0.51 4.01 3.61 2jrrA19 GLY 26 HA3 -0.23 -0.11 0.39 -0.51 4.01 3.56 2jrrA19 HIS 27 H -0.19 0.33 0.45 -0.55 8.41 8.45 2jrrA19 HIS 27 HA -0.15 0.22 0.57 -0.75 4.63 4.52 2jrrA19 HIS 27 HB2 -0.09 0.17 0.04 -0.04 3.26 3.34 2jrrA19 HIS 27 HB3 -0.15 -0.14 0.04 -0.04 3.20 2.91 2jrrA19 HIS 27 HD2 -0.06 -0.05 -0.16 -0.04 6.97 6.66 2jrrA19 HIS 27 HE1 -0.03 -0.18 -0.38 -0.04 7.75 7.12 2jrrA19 PRO 28 HA -0.02 0.14 0.62 -0.51 4.44 4.68 2jrrA19 PRO 28 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 2jrrA19 PRO 28 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 2jrrA19 PRO 28 HG2 -0.04 -0.13 0.08 -0.04 2.03 1.90 2jrrA19 PRO 28 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 2jrrA19 PRO 28 HD2 -0.06 0.20 0.33 -0.04 3.68 4.11 2jrrA19 PRO 28 HD3 -0.07 0.05 0.16 -0.04 3.65 3.75 2jrrA19 ARG 29 H -0.05 0.09 -0.06 -0.55 8.46 7.89 2jrrA19 ARG 29 HA -0.19 0.04 0.15 -0.75 4.34 3.59 2jrrA19 ARG 29 HB2 0.02 0.34 0.30 -0.04 1.90 2.52 2jrrA19 ARG 29 HB3 0.07 -0.06 0.15 -0.04 1.80 1.91 2jrrA19 ARG 29 HG2 0.22 -0.02 0.02 -0.04 1.67 1.84 2jrrA19 ARG 29 HG3 0.29 -0.06 -0.13 -0.04 1.67 1.74 2jrrA19 ARG 29 HD2 -0.25 -0.04 -0.04 -0.04 3.22 2.85 2jrrA19 ARG 29 HD3 0.00 0.14 0.07 -0.04 3.22 3.39 2jrrA19 VAL 30 H -0.30 0.23 0.13 -0.55 8.24 7.76 2jrrA19 VAL 30 HA 0.04 0.20 0.90 -0.75 4.13 4.51 2jrrA19 VAL 30 HB -0.12 -0.04 -0.06 -0.04 2.12 1.86 2jrrA19 VAL 30 HG13 0.03 0.02 -0.11 -0.04 0.97 0.86 2jrrA19 VAL 30 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 2jrrA19 TRP 31 H 0.24 0.19 0.14 -0.55 7.97 7.99 2jrrA19 TRP 31 HA -0.05 0.34 0.91 -0.75 4.62 5.07 2jrrA19 TRP 31 HB2 -0.02 -0.03 0.04 -0.04 3.23 3.19 2jrrA19 TRP 31 HB3 -0.03 0.05 -0.09 -0.04 3.23 3.12 2jrrA19 TRP 31 HD1 -0.02 0.02 -0.18 -0.04 7.22 7.00 2jrrA19 TRP 31 HE1 -0.02 0.04 -0.15 -0.04 10.20 10.02 2jrrA19 TRP 31 HE3 -0.06 -0.01 -0.30 -0.04 7.59 7.18 2jrrA19 TRP 31 HZ2 -0.03 0.02 -0.08 -0.04 7.44 7.30 2jrrA19 TRP 31 HZ3 -0.06 0.12 -0.24 -0.04 7.13 6.91 2jrrA19 TRP 31 HH2 -0.04 0.01 -0.08 -0.04 7.19 7.04 2jrrA19 LEU 32 H 0.11 0.78 0.33 -0.55 8.37 9.04 2jrrA19 LEU 32 HA 0.11 0.14 0.89 -0.75 4.35 4.74 2jrrA19 LEU 32 HB2 0.07 0.06 -0.03 -0.04 1.64 1.71 2jrrA19 LEU 32 HB3 0.11 0.03 -0.15 -0.04 1.64 1.59 2jrrA19 LEU 32 HG 0.10 0.02 0.01 -0.04 1.64 1.73 2jrrA19 LEU 32 HD13 0.10 0.04 -0.32 -0.04 0.93 0.71 2jrrA19 LEU 32 HD23 0.16 -0.01 -0.18 -0.04 0.89 0.82 2jrrA19 GLN 33 H 0.07 0.14 0.12 -0.55 8.47 8.26 2jrrA19 GLN 33 HA 0.06 0.41 0.99 -0.75 4.36 5.07 2jrrA19 GLN 33 HB2 0.03 -0.01 -0.01 -0.04 2.15 2.12 2jrrA19 GLN 33 HB3 0.03 -0.05 0.14 -0.04 2.02 2.09 2jrrA19 GLN 33 HG2 0.00 -0.06 -0.08 -0.04 2.40 2.22 2jrrA19 GLN 33 HG3 0.01 0.06 -0.44 -0.04 2.39 1.98 2jrrA19 GLN 33 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 2jrrA19 GLN 33 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.55 2jrrA19 ILE 34 H 0.05 0.68 0.23 -0.55 8.25 8.65 2jrrA19 ILE 34 HA 0.05 0.11 0.42 -0.75 4.18 4.00 2jrrA19 ILE 34 HB 0.05 -0.10 0.05 -0.04 1.89 1.86 2jrrA19 ILE 34 HG12 0.15 0.04 -0.09 -0.04 1.49 1.54 2jrrA19 ILE 34 HG13 0.07 0.03 -0.14 -0.04 1.21 1.13 2jrrA19 ILE 34 HG23 0.09 -0.03 -0.35 -0.04 0.93 0.60 2jrrA19 ILE 34 HD13 0.10 0.03 -0.25 -0.04 0.88 0.72 2jrrA19 PRO 35 HA -0.04 0.09 0.54 -0.51 4.44 4.52 2jrrA19 PRO 35 HB2 -0.12 -0.19 0.11 -0.04 2.28 2.04 2jrrA19 PRO 35 HB3 -0.08 0.12 0.13 -0.04 2.02 2.15 2jrrA19 PRO 35 HG2 -0.27 -0.17 0.25 -0.04 2.03 1.79 2jrrA19 PRO 35 HG3 -0.20 0.10 0.18 -0.04 2.03 2.07 2jrrA19 PRO 35 HD2 -0.09 0.13 -0.01 -0.04 3.68 3.67 2jrrA19 PRO 35 HD3 -0.05 0.40 0.33 -0.04 3.65 4.29 2jrrA19 GLU 36 H -0.03 0.22 0.18 -0.55 8.60 8.42 2jrrA19 GLU 36 HA -0.01 0.12 0.45 -0.75 4.29 4.10 2jrrA19 GLU 36 HB2 -0.00 0.04 0.13 -0.04 2.09 2.21 2jrrA19 GLU 36 HB3 -0.00 0.08 0.08 -0.04 1.99 2.11 2jrrA19 GLU 36 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.35 2jrrA19 GLU 36 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.20 2jrrA19 ASP 37 H -0.06 -0.03 -0.29 -0.55 8.40 7.47 2jrrA19 ASP 37 HA -0.04 0.14 0.56 -0.75 4.63 4.54 2jrrA19 ASP 37 HB2 -0.05 0.00 0.08 -0.04 2.71 2.71 2jrrA19 ASP 37 HB3 -0.09 -0.09 0.09 -0.04 2.70 2.57 2jrrA19 THR 38 H -0.18 0.02 -0.07 -0.55 8.28 7.51 2jrrA19 THR 38 HA -0.16 0.15 0.59 -0.75 4.39 4.22 2jrrA19 THR 38 HB -0.99 0.03 0.05 -0.04 4.32 3.37 2jrrA19 THR 38 HG23 -0.37 -0.01 0.05 -0.04 1.22 0.85 2jrrA19 GLY 39 H -0.16 0.46 0.05 -0.55 8.43 8.24 2jrrA19 GLY 39 HA2 0.03 -0.01 0.27 -0.51 4.01 3.80 2jrrA19 GLY 39 HA3 0.11 0.12 0.73 -0.51 4.01 4.46 2jrrA19 TRP 40 H -0.36 0.12 0.01 -0.55 7.97 7.18 2jrrA19 TRP 40 HA 0.06 0.31 0.74 -0.75 4.62 4.98 2jrrA19 TRP 40 HB2 0.04 -0.05 -0.34 -0.04 3.23 2.83 2jrrA19 TRP 40 HB3 0.03 0.07 -0.37 -0.04 3.23 2.92 2jrrA19 TRP 40 HD1 0.02 0.08 -0.32 -0.04 7.22 6.95 2jrrA19 TRP 40 HE1 0.01 0.05 -0.09 -0.04 10.20 10.13 2jrrA19 TRP 40 HE3 0.03 -0.06 -0.56 -0.04 7.59 6.96 2jrrA19 TRP 40 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.37 2jrrA19 TRP 40 HZ3 0.02 -0.06 -0.07 -0.04 7.13 6.97 2jrrA19 TRP 40 HH2 0.01 0.01 -0.05 -0.04 7.19 7.11 2jrrA19 VAL 41 H 0.41 0.62 0.19 -0.55 8.24 8.91 2jrrA19 VAL 41 HA 0.29 0.08 0.48 -0.75 4.13 4.23 2jrrA19 VAL 41 HB 0.06 0.09 -0.03 -0.04 2.12 2.20 2jrrA19 VAL 41 HG13 0.19 -0.00 -0.26 -0.04 0.97 0.86 2jrrA19 VAL 41 HG23 0.11 0.00 -0.03 -0.04 0.95 0.99 2jrrA19 GLU 42 H 0.39 0.18 0.09 -0.55 8.60 8.71 2jrrA19 GLU 42 HA 0.13 0.34 1.06 -0.75 4.29 5.07 2jrrA19 GLU 42 HB2 0.02 0.09 -0.44 -0.04 2.09 1.71 2jrrA19 GLU 42 HB3 0.03 -0.05 -0.18 -0.04 1.99 1.75 2jrrA19 GLU 42 HG2 0.46 -0.07 0.01 -0.04 2.34 2.70 2jrrA19 GLU 42 HG3 0.15 -0.02 -0.16 -0.04 2.34 2.27 2jrrA19 CYS 43 H 0.09 0.67 0.17 -0.55 8.50 8.88 2jrrA19 CYS 43 HA 0.20 0.14 0.57 -0.75 4.58 4.74 2jrrA19 CYS 43 HB2 0.29 0.19 0.15 -0.04 2.97 3.55 2jrrA19 CYS 43 HB3 0.16 -0.07 0.25 -0.04 2.97 3.27 2jrrA19 PRO 44 HA -0.02 0.11 0.26 -0.51 4.44 4.29 2jrrA19 PRO 44 HB2 -0.36 -0.00 0.01 -0.04 2.28 1.88 2jrrA19 PRO 44 HB3 -0.11 0.06 0.12 -0.04 2.02 2.05 2jrrA19 PRO 44 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2jrrA19 PRO 44 HG3 0.03 0.10 0.12 -0.04 2.03 2.24 2jrrA19 PRO 44 HD2 0.21 -0.02 0.23 -0.04 3.68 4.06 2jrrA19 PRO 44 HD3 0.13 0.42 0.43 -0.04 3.65 4.59 2jrrA19 TYR 45 H 0.24 -0.07 -0.62 -0.55 8.29 7.30 2jrrA19 TYR 45 HA 0.02 0.17 0.59 -0.75 4.56 4.59 2jrrA19 TYR 45 HB2 0.07 -0.02 0.18 -0.04 3.06 3.25 2jrrA19 TYR 45 HB3 0.03 0.06 -0.06 -0.04 2.98 2.96 2jrrA19 TYR 45 HD2 0.04 0.01 0.03 -0.04 7.15 7.19 2jrrA19 TYR 45 HE2 0.03 0.05 0.01 -0.04 6.85 6.90 2jrrA19 CYS 46 H 0.19 -0.02 0.09 -0.55 8.50 8.21 2jrrA19 CYS 46 HA 0.06 0.23 0.82 -0.75 4.58 4.94 2jrrA19 CYS 46 HB2 0.11 0.18 0.14 -0.04 2.97 3.36 2jrrA19 CYS 46 HB3 0.11 -0.09 0.11 -0.04 2.97 3.06 2jrrA19 ASP 47 H 0.05 0.37 -0.08 -0.55 8.40 8.20 2jrrA19 ASP 47 HA -0.01 0.03 0.14 -0.75 4.63 4.04 2jrrA19 ASP 47 HB2 -0.03 0.22 -0.07 -0.04 2.71 2.79 2jrrA19 ASP 47 HB3 -0.04 -0.05 0.10 -0.04 2.70 2.67 2jrrA19 CYS 48 H -0.03 -0.07 -0.54 -0.55 8.50 7.32 2jrrA19 CYS 48 HA -0.19 0.20 0.49 -0.75 4.58 4.33 2jrrA19 CYS 48 HB2 -0.54 0.04 -0.09 -0.04 2.97 2.33 2jrrA19 CYS 48 HB3 -0.12 0.08 -0.02 -0.04 2.97 2.87 2jrrA19 LYS 49 H -0.25 0.85 0.39 -0.55 8.42 8.86 2jrrA19 LYS 49 HA -0.08 -0.02 0.54 -0.75 4.32 4.00 2jrrA19 LYS 49 HB2 -0.27 0.11 0.07 -0.04 1.87 1.74 2jrrA19 LYS 49 HB3 -0.25 -0.07 0.27 -0.04 1.79 1.71 2jrrA19 LYS 49 HG2 -0.20 -0.04 -0.34 -0.04 1.46 0.85 2jrrA19 LYS 49 HG3 -0.49 -0.05 -0.19 -0.04 1.46 0.69 2jrrA19 LYS 49 HD2 -0.58 -0.02 -0.11 -0.04 1.69 0.94 2jrrA19 LYS 49 HD3 -1.83 -0.01 -0.15 -0.04 1.68 -0.35 2jrrA19 LYS 49 HE2 -0.38 0.09 -0.08 -0.04 2.99 2.58 2jrrA19 LYS 49 HE3 -0.51 0.00 -0.08 -0.04 2.99 2.36 2jrrA19 TYR 50 H 0.15 0.66 0.21 -0.55 8.29 8.77 2jrrA19 TYR 50 HA 0.06 0.22 0.82 -0.75 4.56 4.90 2jrrA19 TYR 50 HB2 0.10 0.05 0.23 -0.04 3.06 3.40 2jrrA19 TYR 50 HB3 0.07 0.00 0.01 -0.04 2.98 3.02 2jrrA19 TYR 50 HD2 0.05 0.05 -0.02 -0.04 7.15 7.18 2jrrA19 TYR 50 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 2jrrA19 VAL 51 H 0.14 0.70 0.38 -0.55 8.24 8.91 2jrrA19 VAL 51 HA 0.28 0.20 0.91 -0.75 4.13 4.76 2jrrA19 VAL 51 HB 0.09 -0.07 -0.06 -0.04 2.12 2.05 2jrrA19 VAL 51 HG13 0.13 0.06 -0.24 -0.04 0.97 0.88 2jrrA19 VAL 51 HG23 0.10 -0.00 -0.14 -0.04 0.95 0.87 2jrrA19 LEU 52 H 0.15 0.62 0.17 -0.55 8.37 8.76 2jrrA19 LEU 52 HA 0.08 0.20 0.60 -0.75 4.35 4.48 2jrrA19 LEU 52 HB2 0.07 -0.03 -0.20 -0.04 1.64 1.45 2jrrA19 LEU 52 HB3 0.07 -0.07 -0.09 -0.04 1.64 1.50 2jrrA19 LEU 52 HG 0.04 0.11 -0.61 -0.04 1.64 1.15 2jrrA19 LEU 52 HD13 0.04 0.00 -0.36 -0.04 0.93 0.57 2jrrA19 LEU 52 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.68 2jrrA19 LYS 53 H 0.06 0.76 0.22 -0.55 8.42 8.90 2jrrA19 LYS 53 HA 0.05 -0.07 0.53 -0.75 4.32 4.07 2jrrA19 LYS 53 HB2 0.04 0.09 -0.13 -0.04 1.87 1.83 2jrrA19 LYS 53 HB3 0.03 0.00 0.07 -0.04 1.79 1.86 2jrrA19 LYS 53 HG2 0.03 -0.07 0.00 -0.04 1.46 1.38 2jrrA19 LYS 53 HG3 0.02 0.01 -0.06 -0.04 1.46 1.39 2jrrA19 LYS 53 HD2 0.02 0.03 -0.12 -0.04 1.69 1.57 2jrrA19 LYS 53 HD3 0.03 0.02 -0.28 -0.04 1.68 1.41 2jrrA19 LYS 53 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 2jrrA19 LYS 53 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 2jrrA19 GLY 54 H 0.04 -0.00 0.17 -0.55 8.43 8.09 2jrrA19 GLY 54 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 2jrrA19 GLY 54 HA3 0.03 0.19 0.84 -0.51 4.01 4.55 2jrrA19 SER 55 H 0.05 0.06 0.18 -0.55 8.46 8.20 2jrrA19 SER 55 HA 0.03 0.18 0.64 -0.75 4.49 4.59 2jrrA19 SER 55 HB2 0.04 -0.03 0.17 -0.04 3.95 4.09 2jrrA19 SER 55 HB3 0.05 0.12 -0.35 -0.04 3.93 3.70 2jrrA19 LYS 56 H 0.04 0.26 0.15 -0.55 8.42 8.32 2jrrA19 LYS 56 HA 0.05 0.11 0.46 -0.75 4.32 4.19 2jrrA19 LYS 56 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 2jrrA19 LYS 56 HB3 0.04 0.10 0.03 -0.04 1.79 1.92 2jrrA19 LYS 56 HG2 0.06 0.03 -0.01 -0.04 1.46 1.49 2jrrA19 LYS 56 HG3 0.04 -0.03 0.13 -0.04 1.46 1.56 2jrrA19 LYS 56 HD2 0.03 -0.04 0.04 -0.04 1.69 1.67 2jrrA19 LYS 56 HD3 0.02 -0.05 0.06 -0.04 1.68 1.67 2jrrA19 LYS 56 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 2jrrA19 LYS 56 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 2jrrA19 ALA 57 H 0.09 -0.02 -0.33 -0.55 8.40 7.60 2jrrA19 ALA 57 HA 0.12 0.20 0.77 -0.75 4.34 4.68 2jrrA19 ALA 57 HB3 0.20 0.04 0.06 -0.04 1.41 1.66 2jrrA19 ASP 58 H 0.08 0.33 -0.34 -0.55 8.40 7.92 2jrrA19 ASP 58 HA 0.06 0.18 0.76 -0.75 4.63 4.87 2jrrA19 ASP 58 HB2 0.06 0.21 -0.04 -0.04 2.71 2.90 2jrrA19 ASP 58 HB3 0.06 -0.23 0.23 -0.04 2.70 2.71 2jrrA19 ALA 59 H 0.03 0.06 0.10 -0.55 8.40 8.05 2jrrA19 ALA 59 HA 0.03 -0.03 0.38 -0.75 4.34 3.97 2jrrA19 ALA 59 HB3 0.07 0.07 0.09 -0.04 1.41 1.60 2jrrA19 LEU 60 H -0.02 0.11 0.04 -0.55 8.37 7.95 2jrrA19 LEU 60 HA -0.09 0.20 0.50 -0.75 4.35 4.21 2jrrA19 LEU 60 HB2 -0.12 0.01 0.16 -0.04 1.64 1.65 2jrrA19 LEU 60 HB3 -0.41 -0.01 -0.00 -0.04 1.64 1.18 2jrrA19 LEU 60 HG -0.01 0.10 -0.13 -0.04 1.64 1.56 2jrrA19 LEU 60 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2jrrA19 LEU 60 HD23 -0.17 0.02 -0.04 -0.04 0.89 0.66 2jrrA19 GLU 61 H 0.04 0.50 0.13 -0.55 8.60 8.72 2jrrA19 GLU 61 HA 0.01 0.08 0.32 -0.75 4.29 3.94 2jrrA19 GLU 61 HB2 0.00 0.04 0.05 -0.04 2.09 2.14 2jrrA19 GLU 61 HB3 -0.16 -0.03 0.11 -0.04 1.99 1.87 2jrrA19 GLU 61 HG2 -0.15 -0.08 0.03 -0.04 2.34 2.10 2jrrA19 GLU 61 HG3 0.01 0.18 0.05 -0.04 2.34 2.54 2jrrA19 HIS 62 H -0.19 -0.00 -0.77 -0.55 8.41 6.90 2jrrA19 HIS 62 HA 0.01 0.18 0.68 -0.75 4.63 4.75 2jrrA19 HIS 62 HB2 -0.09 0.01 0.13 -0.04 3.26 3.28 2jrrA19 HIS 62 HB3 -0.02 0.01 -0.02 -0.04 3.20 3.12 2jrrA19 HIS 62 HD2 -0.01 0.00 -0.07 -0.04 6.97 6.85 2jrrA19 HIS 62 HE1 0.07 0.09 -0.07 -0.04 7.75 7.80 2jrrA19 HIS 63 H 0.00 0.42 -0.37 -0.55 8.41 7.92 2jrrA19 HIS 63 HA 0.02 0.11 0.60 -0.75 4.63 4.60 2jrrA19 HIS 63 HB2 -0.12 0.04 0.04 -0.04 3.26 3.18 2jrrA19 HIS 63 HB3 0.01 -0.02 0.00 -0.04 3.20 3.14 2jrrA19 HIS 63 HD2 0.02 -0.04 0.06 -0.04 6.97 6.97 2jrrA19 HIS 63 HE1 0.13 -0.01 -0.04 -0.04 7.75 7.79 2jrrA19 HIS 64 H 0.13 0.15 0.04 -0.55 8.41 8.18 2jrrA19 HIS 64 HA 0.05 0.01 0.39 -0.75 4.63 4.32 2jrrA19 HIS 64 HB2 0.06 -0.06 -0.19 -0.04 3.26 3.03 2jrrA19 HIS 64 HB3 0.06 0.08 0.16 -0.04 3.20 3.45 2jrrA19 HIS 64 HD2 0.05 0.04 -0.15 -0.04 6.97 6.86 2jrrA19 HIS 64 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2jrrA19 HIS 65 H 0.22 0.53 0.43 -0.55 8.41 9.04 2jrrA19 HIS 65 HA -0.12 0.01 0.41 -0.75 4.63 4.17 2jrrA19 HIS 65 HB2 0.01 0.15 -0.10 -0.04 3.26 3.29 2jrrA19 HIS 65 HB3 0.10 -0.06 -0.05 -0.04 3.20 3.15 2jrrA19 HIS 65 HD2 -0.11 0.01 0.07 -0.04 6.97 6.89 2jrrA19 HIS 65 HE1 -0.01 -0.07 -0.03 -0.04 7.75 7.60 2jrrA19 HIS 66 H -0.95 0.14 0.14 -0.55 8.41 7.19 2jrrA19 HIS 66 HA -0.19 0.17 0.91 -0.75 4.63 4.77 2jrrA19 HIS 66 HB2 -0.37 -0.04 0.11 -0.04 3.26 2.93 2jrrA19 HIS 66 HB3 -0.18 0.11 0.15 -0.04 3.20 3.24 2jrrA19 HIS 66 HD2 -0.18 -0.08 -0.24 -0.04 6.97 6.43 2jrrA19 HIS 66 HE1 -0.07 -0.01 0.00 -0.04 7.75 7.62 2jrrA19 HIS 67 H -0.54 0.15 0.07 -0.55 8.41 7.55 2jrrA19 HIS 67 HA 0.08 0.16 0.37 -0.75 4.63 4.48 2jrrA19 HIS 67 HB2 0.05 0.03 0.07 -0.04 3.26 3.37 2jrrA19 HIS 67 HB3 0.07 0.03 0.05 -0.04 3.20 3.30 2jrrA19 HIS 67 HD2 0.05 0.02 0.04 -0.04 6.97 7.04 2jrrA19 HIS 67 HE1 0.02 0.02 0.02 -0.04 7.75 7.76