============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 2 1.040 -58.218 5.898 -10.640 -99.200 -91.000 TRP6 2 1.020 -56.879 7.766 -11.164 -99.200 -91.000 PHE 15 1.000 -60.176 25.195 -13.488 -99.200 -91.000 TYR 43 0.840 -57.206 22.071 1.623 -99.200 -91.000 HIS 60 0.900 -52.500 17.125 -12.549 -99.200 -91.000 PHE 61 1.000 -57.789 24.237 -18.242 -99.200 -91.000 TYR 70 0.840 -53.709 24.006 -26.083 -99.200 -91.000 TRP 71 1.040 -61.885 21.114 -24.594 -99.200 -91.000 TRP6 71 1.020 -60.227 21.639 -22.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oyyE1 THR 1 HA -0.16 -0.09 0.16 -0.75 4.39 3.54 2oyyE1 TRP 2 H -0.32 0.10 0.06 -0.55 7.97 7.26 2oyyE1 TRP 2 HA -0.00 0.16 0.65 -0.75 4.62 4.67 2oyyE1 TRP 2 HB2 -0.01 -0.02 0.05 -0.04 3.23 3.22 2oyyE1 TRP 2 HB3 -0.00 0.02 0.04 -0.04 3.23 3.25 2oyyE1 TRP 2 HD1 -0.00 0.06 0.03 -0.04 7.22 7.27 2oyyE1 TRP 2 HE1 -0.01 0.02 -0.00 -0.04 10.20 10.17 2oyyE1 TRP 2 HE3 -0.02 0.00 -0.29 -0.04 7.59 7.25 2oyyE1 TRP 2 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 2oyyE1 TRP 2 HZ3 -0.04 -0.02 -0.07 -0.04 7.13 6.96 2oyyE1 TRP 2 HH2 -0.02 0.00 -0.04 -0.04 7.19 7.09 2oyyE1 LEU 3 H -0.93 0.08 -0.17 -0.55 8.37 6.80 2oyyE1 LEU 3 HA -0.16 0.23 0.74 -0.75 4.35 4.40 2oyyE1 LEU 3 HB2 -0.75 0.00 -0.06 -0.04 1.64 0.80 2oyyE1 LEU 3 HB3 -1.11 -0.03 0.11 -0.04 1.64 0.57 2oyyE1 LEU 3 HG -0.25 -0.02 -0.26 -0.04 1.64 1.07 2oyyE1 LEU 3 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2oyyE1 LEU 3 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.62 2oyyE1 PRO 4 HA -0.13 0.09 0.57 -0.51 4.44 4.45 2oyyE1 PRO 4 HB2 -0.05 0.00 -0.03 -0.04 2.28 2.16 2oyyE1 PRO 4 HB3 -0.06 0.04 0.04 -0.04 2.02 2.00 2oyyE1 PRO 4 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.03 2oyyE1 PRO 4 HG3 -0.02 0.06 0.01 -0.04 2.03 2.03 2oyyE1 PRO 4 HD2 -0.05 0.18 0.05 -0.04 3.68 3.81 2oyyE1 PRO 4 HD3 -0.07 0.19 -0.34 -0.04 3.65 3.40 2oyyE1 THR 5 H -0.07 0.25 0.02 -0.55 8.28 7.93 2oyyE1 THR 5 HA -0.08 0.20 0.65 -0.75 4.39 4.40 2oyyE1 THR 5 HB -0.05 -0.29 0.12 -0.04 4.32 4.06 2oyyE1 THR 5 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.04 2oyyE1 LEU 6 H -0.06 0.10 0.15 -0.55 8.37 8.01 2oyyE1 LEU 6 HA -0.02 0.22 0.86 -0.75 4.35 4.65 2oyyE1 LEU 6 HB2 -0.08 -0.00 0.07 -0.04 1.64 1.59 2oyyE1 LEU 6 HB3 -0.07 0.00 0.07 -0.04 1.64 1.59 2oyyE1 LEU 6 HG -0.06 -0.01 -0.12 -0.04 1.64 1.41 2oyyE1 LEU 6 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 2oyyE1 LEU 6 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.78 2oyyE1 VAL 7 H -0.05 -0.04 0.03 -0.55 8.24 7.62 2oyyE1 VAL 7 HA -0.10 0.07 0.41 -0.75 4.13 3.76 2oyyE1 VAL 7 HB -0.03 -0.04 0.04 -0.04 2.12 2.05 2oyyE1 VAL 7 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 2oyyE1 VAL 7 HG23 -0.09 0.01 0.00 -0.04 0.95 0.83 2oyyE1 THR 8 H 0.06 0.25 0.18 -0.55 8.28 8.23 2oyyE1 THR 8 HA 0.14 0.15 0.78 -0.75 4.39 4.71 2oyyE1 THR 8 HB 0.35 0.11 -0.09 -0.04 4.32 4.66 2oyyE1 THR 8 HG23 0.51 -0.12 -0.30 -0.04 1.22 1.27 2oyyE1 ALA 9 H 0.16 0.13 0.11 -0.55 8.40 8.25 2oyyE1 ALA 9 HA 0.20 0.14 0.41 -0.75 4.34 4.33 2oyyE1 ALA 9 HB3 0.08 0.00 0.08 -0.04 1.41 1.54 2oyyE1 THR 10 H 0.10 0.03 -0.03 -0.55 8.28 7.84 2oyyE1 THR 10 HA -0.31 0.38 0.92 -0.75 4.39 4.63 2oyyE1 THR 10 HB -0.21 -0.00 0.12 -0.04 4.32 4.19 2oyyE1 THR 10 HG23 -0.03 0.04 -0.14 -0.04 1.22 1.04 2oyyE1 PRO 11 HA -2.56 0.12 0.44 -0.51 4.44 1.93 2oyyE1 PRO 11 HB2 -0.34 0.01 0.01 -0.04 2.28 1.93 2oyyE1 PRO 11 HB3 -0.37 0.10 0.08 -0.04 2.02 1.78 2oyyE1 PRO 11 HG2 -0.23 0.09 0.08 -0.04 2.03 1.93 2oyyE1 PRO 11 HG3 -0.45 0.14 0.01 -0.04 2.03 1.69 2oyyE1 PRO 11 HD2 -0.41 0.09 0.24 -0.04 3.68 3.55 2oyyE1 PRO 11 HD3 -0.83 0.23 0.16 -0.04 3.65 3.18 2oyyE1 GLN 12 H -0.31 0.10 -0.37 -0.55 8.47 7.35 2oyyE1 GLN 12 HA -0.09 0.15 0.52 -0.75 4.36 4.18 2oyyE1 GLN 12 HB2 -0.13 0.04 0.07 -0.04 2.15 2.08 2oyyE1 GLN 12 HB3 -0.08 -0.00 0.02 -0.04 2.02 1.92 2oyyE1 GLN 12 HG2 -0.05 -0.00 -0.04 -0.04 2.40 2.28 2oyyE1 GLN 12 HG3 -0.12 0.03 0.04 -0.04 2.39 2.30 2oyyE1 GLN 12 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.90 2oyyE1 GLN 12 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.58 2oyyE1 GLU 13 H -0.07 0.11 -0.07 -0.55 8.60 8.02 2oyyE1 GLU 13 HA 0.06 0.09 0.49 -0.75 4.29 4.18 2oyyE1 GLU 13 HB2 0.09 -0.06 0.11 -0.04 2.09 2.19 2oyyE1 GLU 13 HB3 0.10 0.07 0.08 -0.04 1.99 2.19 2oyyE1 GLU 13 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 2oyyE1 GLU 13 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 2oyyE1 GLY 14 H 0.03 0.32 -0.45 -0.55 8.43 7.79 2oyyE1 GLY 14 HA2 0.35 0.10 0.44 -0.51 4.01 4.39 2oyyE1 GLY 14 HA3 0.56 0.10 0.21 -0.51 4.01 4.37 2oyyE1 PHE 15 H 0.32 0.36 -0.15 -0.55 8.34 8.32 2oyyE1 PHE 15 HA 0.21 0.05 0.51 -0.75 4.62 4.64 2oyyE1 PHE 15 HB2 -0.27 0.10 0.19 -0.04 3.15 3.13 2oyyE1 PHE 15 HB3 -0.09 0.06 0.17 -0.04 3.06 3.16 2oyyE1 PHE 15 HD2 -0.72 0.01 -0.07 -0.04 7.28 6.45 2oyyE1 PHE 15 HE2 -0.20 0.01 -0.03 -0.04 7.38 7.11 2oyyE1 PHE 15 HZ -0.09 0.01 -0.03 -0.04 7.32 7.17 2oyyE1 ASP 16 H 0.20 0.45 -0.10 -0.55 8.40 8.40 2oyyE1 ASP 16 HA 0.10 0.01 0.41 -0.75 4.63 4.40 2oyyE1 ASP 16 HB2 0.10 0.14 0.12 -0.04 2.71 3.02 2oyyE1 ASP 16 HB3 0.07 -0.01 0.01 -0.04 2.70 2.73 2oyyE1 LEU 17 H 0.13 0.42 -0.37 -0.55 8.37 8.00 2oyyE1 LEU 17 HA 0.06 0.01 0.55 -0.75 4.35 4.22 2oyyE1 LEU 17 HB2 0.12 0.07 0.15 -0.04 1.64 1.94 2oyyE1 LEU 17 HB3 0.14 0.13 0.13 -0.04 1.64 2.00 2oyyE1 LEU 17 HG 0.05 -0.05 -0.06 -0.04 1.64 1.54 2oyyE1 LEU 17 HD13 0.06 -0.03 0.11 -0.04 0.93 1.03 2oyyE1 LEU 17 HD23 0.05 0.03 0.03 -0.04 0.89 0.97 2oyyE1 ALA 18 H 0.09 0.50 -0.13 -0.55 8.40 8.31 2oyyE1 ALA 18 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 2oyyE1 ALA 18 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 2oyyE1 VAL 19 H -0.10 0.52 -0.15 -0.55 8.24 7.96 2oyyE1 VAL 19 HA -0.07 -0.02 0.25 -0.75 4.13 3.54 2oyyE1 VAL 19 HB 0.00 0.14 0.17 -0.04 2.12 2.39 2oyyE1 VAL 19 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 2oyyE1 VAL 19 HG23 -0.10 0.03 0.00 -0.04 0.95 0.84 2oyyE1 LYS 20 H -0.00 0.44 -0.27 -0.55 8.42 8.03 2oyyE1 LYS 20 HA -0.00 -0.01 0.40 -0.75 4.32 3.96 2oyyE1 LYS 20 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 2oyyE1 LYS 20 HB3 0.04 0.11 0.24 -0.04 1.79 2.14 2oyyE1 LYS 20 HG2 0.08 -0.03 -0.21 -0.04 1.46 1.26 2oyyE1 LYS 20 HG3 0.04 -0.05 0.02 -0.04 1.46 1.42 2oyyE1 LYS 20 HD2 0.08 -0.03 0.03 -0.04 1.69 1.74 2oyyE1 LYS 20 HD3 0.12 0.03 0.06 -0.04 1.68 1.84 2oyyE1 LYS 20 HE2 0.30 -0.06 -0.01 -0.04 2.99 3.17 2oyyE1 LYS 20 HE3 0.13 -0.06 0.03 -0.04 2.99 3.04 2oyyE1 LEU 21 H -0.05 0.57 0.06 -0.55 8.37 8.41 2oyyE1 LEU 21 HA -0.03 -0.05 0.41 -0.75 4.35 3.93 2oyyE1 LEU 21 HB2 -0.57 0.12 0.16 -0.04 1.64 1.31 2oyyE1 LEU 21 HB3 -0.73 -0.06 0.02 -0.04 1.64 0.84 2oyyE1 LEU 21 HG -0.06 0.25 0.13 -0.04 1.64 1.92 2oyyE1 LEU 21 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.80 2oyyE1 LEU 21 HD23 0.14 -0.03 0.03 -0.04 0.89 0.99 2oyyE1 SER 22 H -0.12 0.55 -0.43 -0.55 8.46 7.92 2oyyE1 SER 22 HA 0.10 -0.02 0.37 -0.75 4.49 4.19 2oyyE1 SER 22 HB2 0.00 0.15 0.09 -0.04 3.95 4.15 2oyyE1 SER 22 HB3 0.06 -0.10 -0.01 -0.04 3.93 3.83 2oyyE1 ARG 23 H -0.04 0.52 -0.00 -0.55 8.46 8.39 2oyyE1 ARG 23 HA -0.04 0.01 0.49 -0.75 4.34 4.04 2oyyE1 ARG 23 HB2 -0.04 0.11 0.19 -0.04 1.90 2.12 2oyyE1 ARG 23 HB3 -0.03 -0.09 0.03 -0.04 1.80 1.67 2oyyE1 ARG 23 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 2oyyE1 ARG 23 HG3 -0.01 0.26 0.12 -0.04 1.67 2.00 2oyyE1 ARG 23 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2oyyE1 ARG 23 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2oyyE1 ILE 24 H -0.10 0.59 -0.04 -0.55 8.25 8.15 2oyyE1 ILE 24 HA -0.21 0.00 0.26 -0.75 4.18 3.48 2oyyE1 ILE 24 HB -0.62 -0.03 0.05 -0.04 1.89 1.25 2oyyE1 ILE 24 HG12 -0.44 -0.00 -0.03 -0.04 1.49 0.98 2oyyE1 ILE 24 HG13 -0.18 0.05 -0.00 -0.04 1.21 1.04 2oyyE1 ILE 24 HG23 -0.18 0.07 -0.08 -0.04 0.93 0.69 2oyyE1 ILE 24 HD13 -0.65 -0.03 -0.23 -0.04 0.88 -0.07 2oyyE1 ALA 25 H -0.08 0.45 -0.19 -0.55 8.40 8.03 2oyyE1 ALA 25 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 2oyyE1 ALA 25 HB3 0.02 0.06 0.08 -0.04 1.41 1.52 2oyyE1 VAL 26 H -0.06 0.36 -0.41 -0.55 8.24 7.58 2oyyE1 VAL 26 HA -0.04 0.00 0.49 -0.75 4.13 3.82 2oyyE1 VAL 26 HB -0.05 0.20 0.17 -0.04 2.12 2.40 2oyyE1 VAL 26 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 2oyyE1 VAL 26 HG23 -0.06 0.02 0.04 -0.04 0.95 0.91 2oyyE1 LYS 27 H -0.09 0.43 0.02 -0.55 8.42 8.21 2oyyE1 LYS 27 HA -0.07 0.07 0.38 -0.75 4.32 3.94 2oyyE1 LYS 27 HB2 -0.12 -0.02 0.09 -0.04 1.87 1.78 2oyyE1 LYS 27 HB3 -0.19 0.08 0.19 -0.04 1.79 1.82 2oyyE1 LYS 27 HG2 -0.13 0.00 -0.10 -0.04 1.46 1.19 2oyyE1 LYS 27 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 2oyyE1 LYS 27 HD2 -0.13 -0.02 -0.02 -0.04 1.69 1.49 2oyyE1 LYS 27 HD3 -0.22 -0.01 -0.01 -0.04 1.68 1.40 2oyyE1 LYS 27 HE2 -0.09 0.00 -0.01 -0.04 2.99 2.85 2oyyE1 LYS 27 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 2oyyE1 LYS 28 H -0.14 0.87 -0.04 -0.55 8.42 8.56 2oyyE1 LYS 28 HA -0.09 -0.02 0.27 -0.75 4.32 3.72 2oyyE1 LYS 28 HB2 -0.08 0.05 0.09 -0.04 1.87 1.89 2oyyE1 LYS 28 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.62 2oyyE1 LYS 28 HG2 -0.18 -0.04 -0.02 -0.04 1.46 1.19 2oyyE1 LYS 28 HG3 -0.27 0.09 -0.05 -0.04 1.46 1.18 2oyyE1 LYS 28 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.49 2oyyE1 LYS 28 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2oyyE1 LYS 28 HE2 -0.14 -0.00 -0.03 -0.04 2.99 2.77 2oyyE1 LYS 28 HE3 -0.57 -0.02 -0.06 -0.04 2.99 2.30 2oyyE1 THR 29 H -0.05 0.46 -0.22 -0.55 8.28 7.93 2oyyE1 THR 29 HA -0.02 0.00 0.45 -0.75 4.39 4.06 2oyyE1 THR 29 HB -0.02 -0.10 0.07 -0.04 4.32 4.23 2oyyE1 THR 29 HG23 -0.02 0.11 0.09 -0.04 1.22 1.36 2oyyE1 GLN 30 H -0.04 0.58 -0.34 -0.55 8.47 8.13 2oyyE1 GLN 30 HA -0.02 0.07 0.82 -0.75 4.36 4.47 2oyyE1 GLN 30 HB2 -0.02 -0.03 -0.08 -0.04 2.15 1.98 2oyyE1 GLN 30 HB3 -0.02 0.17 0.15 -0.04 2.02 2.27 2oyyE1 GLN 30 HG2 -0.01 -0.05 -0.05 -0.04 2.40 2.25 2oyyE1 GLN 30 HG3 -0.01 -0.05 -0.10 -0.04 2.39 2.19 2oyyE1 GLN 30 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 2oyyE1 GLN 30 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2oyyE1 PRO 31 HA -0.04 0.23 0.62 -0.51 4.44 4.73 2oyyE1 PRO 31 HB2 -0.03 -0.09 0.04 -0.04 2.28 2.16 2oyyE1 PRO 31 HB3 -0.04 0.11 0.07 -0.04 2.02 2.11 2oyyE1 PRO 31 HG2 -0.02 -0.08 0.03 -0.04 2.03 1.92 2oyyE1 PRO 31 HG3 -0.02 0.08 0.04 -0.04 2.03 2.08 2oyyE1 PRO 31 HD2 -0.02 -0.03 0.15 -0.04 3.68 3.74 2oyyE1 PRO 31 HD3 -0.02 0.34 -0.21 -0.04 3.65 3.71 2oyyE1 ASP 32 H -0.02 0.15 -0.18 -0.55 8.40 7.81 2oyyE1 ASP 32 HA -0.01 0.08 0.55 -0.75 4.63 4.50 2oyyE1 ASP 32 HB2 -0.01 0.09 0.13 -0.04 2.71 2.89 2oyyE1 ASP 32 HB3 -0.01 0.01 0.18 -0.04 2.70 2.84 2oyyE1 ALA 33 H -0.01 0.43 0.36 -0.55 8.40 8.62 2oyyE1 ALA 33 HA -0.01 0.08 0.26 -0.75 4.34 3.92 2oyyE1 ALA 33 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 2oyyE1 GLN 34 H -0.00 0.06 -0.45 -0.55 8.47 7.53 2oyyE1 GLN 34 HA -0.00 0.10 0.45 -0.75 4.36 4.15 2oyyE1 GLN 34 HB2 -0.00 0.02 0.07 -0.04 2.15 2.20 2oyyE1 GLN 34 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 2oyyE1 GLN 34 HG2 0.00 -0.01 -0.22 -0.04 2.40 2.12 2oyyE1 GLN 34 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 2oyyE1 GLN 34 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 2oyyE1 GLN 34 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2oyyE1 VAL 35 H -0.00 0.32 -0.01 -0.55 8.24 7.99 2oyyE1 VAL 35 HA 0.01 0.04 0.51 -0.75 4.13 3.93 2oyyE1 VAL 35 HB 0.01 -0.01 0.09 -0.04 2.12 2.16 2oyyE1 VAL 35 HG13 -0.00 0.01 0.07 -0.04 0.97 1.01 2oyyE1 VAL 35 HG23 0.00 0.06 -0.13 -0.04 0.95 0.84 2oyyE1 ARG 36 H 0.00 0.36 -0.25 -0.55 8.46 8.02 2oyyE1 ARG 36 HA 0.03 0.02 0.38 -0.75 4.34 4.02 2oyyE1 ARG 36 HB2 0.01 0.12 0.07 -0.04 1.90 2.06 2oyyE1 ARG 36 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.74 2oyyE1 ARG 36 HG2 -0.00 -0.05 -0.06 -0.04 1.67 1.52 2oyyE1 ARG 36 HG3 -0.01 0.04 -0.23 -0.04 1.67 1.43 2oyyE1 ARG 36 HD2 -0.00 -0.09 -0.08 -0.04 3.22 3.00 2oyyE1 ARG 36 HD3 -0.03 0.24 -0.14 -0.04 3.22 3.26 2oyyE1 ASP 37 H 0.01 0.46 -0.30 -0.55 8.40 8.02 2oyyE1 ASP 37 HA 0.01 0.01 0.51 -0.75 4.63 4.41 2oyyE1 ASP 37 HB2 0.00 0.26 0.23 -0.04 2.71 3.17 2oyyE1 ASP 37 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.62 2oyyE1 THR 38 H 0.01 0.32 -0.06 -0.55 8.28 8.00 2oyyE1 THR 38 HA 0.00 0.01 0.35 -0.75 4.39 4.00 2oyyE1 THR 38 HB 0.01 0.08 0.18 -0.04 4.32 4.55 2oyyE1 THR 38 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 2oyyE1 LEU 39 H 0.04 0.71 -0.16 -0.55 8.37 8.41 2oyyE1 LEU 39 HA 0.06 0.01 0.41 -0.75 4.35 4.08 2oyyE1 LEU 39 HB2 0.09 0.09 0.08 -0.04 1.64 1.85 2oyyE1 LEU 39 HB3 0.09 -0.07 0.05 -0.04 1.64 1.67 2oyyE1 LEU 39 HG 0.03 0.19 -0.10 -0.04 1.64 1.71 2oyyE1 LEU 39 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2oyyE1 LEU 39 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.76 2oyyE1 ARG 40 H 0.07 0.70 -0.05 -0.55 8.46 8.63 2oyyE1 ARG 40 HA -0.05 -0.04 0.50 -0.75 4.34 3.99 2oyyE1 ARG 40 HB2 0.06 0.01 0.12 -0.04 1.90 2.05 2oyyE1 ARG 40 HB3 -0.01 0.16 0.22 -0.04 1.80 2.13 2oyyE1 ARG 40 HG2 -0.05 -0.01 -0.03 -0.04 1.67 1.53 2oyyE1 ARG 40 HG3 -0.13 0.01 -0.38 -0.04 1.67 1.13 2oyyE1 ARG 40 HD2 -0.58 -0.12 0.10 -0.04 3.22 2.57 2oyyE1 ARG 40 HD3 -0.11 0.02 0.03 -0.04 3.22 3.11 2oyyE1 ALA 41 H -0.03 0.52 -0.20 -0.55 8.40 8.15 2oyyE1 ALA 41 HA -0.08 0.01 0.38 -0.75 4.34 3.89 2oyyE1 ALA 41 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2oyyE1 VAL 42 H 0.00 0.28 -0.47 -0.55 8.24 7.50 2oyyE1 VAL 42 HA 0.00 0.09 0.51 -0.75 4.13 3.98 2oyyE1 VAL 42 HB 0.08 0.11 0.19 -0.04 2.12 2.47 2oyyE1 VAL 42 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 2oyyE1 VAL 42 HG23 0.02 0.06 0.05 -0.04 0.95 1.05 2oyyE1 TYR 43 H 0.11 0.51 0.11 -0.55 8.29 8.47 2oyyE1 TYR 43 HA 0.00 0.02 0.38 -0.75 4.56 4.20 2oyyE1 TYR 43 HB2 0.00 -0.10 0.07 -0.04 3.06 2.99 2oyyE1 TYR 43 HB3 0.00 0.06 0.11 -0.04 2.98 3.10 2oyyE1 TYR 43 HD2 0.00 0.05 -0.24 -0.04 7.15 6.92 2oyyE1 TYR 43 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2oyyE1 GLU 44 H -0.58 0.53 -0.08 -0.55 8.60 7.93 2oyyE1 GLU 44 HA -0.29 0.01 0.44 -0.75 4.29 3.69 2oyyE1 GLU 44 HB2 -0.21 -0.06 0.07 -0.04 2.09 1.85 2oyyE1 GLU 44 HB3 -0.49 0.11 0.14 -0.04 1.99 1.70 2oyyE1 GLU 44 HG2 -0.17 0.06 -0.08 -0.04 2.34 2.11 2oyyE1 GLU 44 HG3 -0.12 -0.03 -0.30 -0.04 2.34 1.85 2oyyE1 LYS 45 H -0.08 0.28 -0.54 -0.55 8.42 7.52 2oyyE1 LYS 45 HA -0.02 0.16 0.83 -0.75 4.32 4.53 2oyyE1 LYS 45 HB2 -0.02 -0.07 0.19 -0.04 1.87 1.93 2oyyE1 LYS 45 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.72 2oyyE1 LYS 45 HG2 -0.05 0.10 0.02 -0.04 1.46 1.48 2oyyE1 LYS 45 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 2oyyE1 LYS 45 HD2 -0.02 -0.01 0.08 -0.04 1.69 1.70 2oyyE1 LYS 45 HD3 -0.02 -0.10 0.05 -0.04 1.68 1.57 2oyyE1 LYS 45 HE2 -0.03 -0.09 0.01 -0.04 2.99 2.84 2oyyE1 LYS 45 HE3 -0.05 0.15 0.08 -0.04 2.99 3.12 2oyyE1 ASP 46 H 0.03 0.63 -0.37 -0.55 8.40 8.14 2oyyE1 ASP 46 HA 0.03 0.11 0.97 -0.75 4.63 4.98 2oyyE1 ASP 46 HB2 0.06 0.21 0.04 -0.04 2.71 2.98 2oyyE1 ASP 46 HB3 0.11 0.01 0.25 -0.04 2.70 3.02 2oyyE1 ALA 47 H 0.02 0.23 0.17 -0.55 8.40 8.27 2oyyE1 ALA 47 HA 0.03 0.14 0.31 -0.75 4.34 4.06 2oyyE1 ALA 47 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2oyyE1 ASN 48 H 0.03 0.12 0.01 -0.55 8.53 8.14 2oyyE1 ASN 48 HA 0.02 0.12 0.49 -0.75 4.76 4.63 2oyyE1 ASN 48 HB2 0.02 -0.01 0.08 -0.04 2.88 2.93 2oyyE1 ASN 48 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 2oyyE1 ASN 48 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2oyyE1 ASN 48 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2oyyE1 ALA 49 H 0.05 0.10 -0.35 -0.55 8.40 7.65 2oyyE1 ALA 49 HA 0.02 0.05 0.44 -0.75 4.34 4.10 2oyyE1 ALA 49 HB3 0.10 0.09 0.09 -0.04 1.41 1.65 2oyyE1 LEU 50 H 0.08 0.51 -0.03 -0.55 8.37 8.38 2oyyE1 LEU 50 HA 0.11 0.05 0.52 -0.75 4.35 4.28 2oyyE1 LEU 50 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 2oyyE1 LEU 50 HB3 0.07 -0.04 0.04 -0.04 1.64 1.66 2oyyE1 LEU 50 HG 0.09 0.29 0.05 -0.04 1.64 2.04 2oyyE1 LEU 50 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 2oyyE1 LEU 50 HD23 0.17 -0.04 -0.01 -0.04 0.89 0.98 2oyyE1 ILE 51 H 0.04 0.36 -0.28 -0.55 8.25 7.82 2oyyE1 ILE 51 HA 0.03 0.07 0.57 -0.75 4.18 4.09 2oyyE1 ILE 51 HB 0.02 0.13 0.16 -0.04 1.89 2.16 2oyyE1 ILE 51 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 2oyyE1 ILE 51 HG13 0.03 0.48 0.18 -0.04 1.21 1.85 2oyyE1 ILE 51 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 2oyyE1 ILE 51 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.79 2oyyE1 ALA 52 H 0.02 0.47 -0.06 -0.55 8.40 8.28 2oyyE1 ALA 52 HA 0.00 0.03 0.48 -0.75 4.34 4.09 2oyyE1 ALA 52 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 2oyyE1 VAL 53 H 0.00 0.72 -0.11 -0.55 8.24 8.30 2oyyE1 VAL 53 HA -0.03 -0.01 0.41 -0.75 4.13 3.75 2oyyE1 VAL 53 HB 0.04 0.06 0.26 -0.04 2.12 2.43 2oyyE1 VAL 53 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.86 2oyyE1 VAL 53 HG23 -0.13 -0.00 0.02 -0.04 0.95 0.80 2oyyE1 SER 54 H 0.03 0.46 -0.37 -0.55 8.46 8.04 2oyyE1 SER 54 HA 0.05 -0.02 0.31 -0.75 4.49 4.07 2oyyE1 SER 54 HB2 0.05 0.09 0.17 -0.04 3.95 4.22 2oyyE1 SER 54 HB3 0.04 0.13 0.16 -0.04 3.93 4.21 2oyyE1 ALA 55 H 0.02 0.40 -0.47 -0.55 8.40 7.80 2oyyE1 ALA 55 HA 0.03 -0.00 0.41 -0.75 4.34 4.02 2oyyE1 ALA 55 HB3 0.01 0.06 0.16 -0.04 1.41 1.59 2oyyE1 VAL 56 H 0.00 0.53 0.00 -0.55 8.24 8.23 2oyyE1 VAL 56 HA -0.03 -0.01 0.38 -0.75 4.13 3.72 2oyyE1 VAL 56 HB 0.01 0.13 0.13 -0.04 2.12 2.35 2oyyE1 VAL 56 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.96 2oyyE1 VAL 56 HG23 -0.02 0.07 0.06 -0.04 0.95 1.01 2oyyE1 VAL 57 H 0.01 0.51 -0.20 -0.55 8.24 8.01 2oyyE1 VAL 57 HA 0.06 0.05 0.49 -0.75 4.13 3.97 2oyyE1 VAL 57 HB -0.11 -0.02 -0.10 -0.04 2.12 1.85 2oyyE1 VAL 57 HG13 -0.01 0.03 0.03 -0.04 0.97 0.98 2oyyE1 VAL 57 HG23 -0.45 -0.01 -0.09 -0.04 0.95 0.36 2oyyE1 ALA 58 H 0.03 0.45 -0.39 -0.55 8.40 7.94 2oyyE1 ALA 58 HA 0.13 0.01 0.47 -0.75 4.34 4.20 2oyyE1 ALA 58 HB3 0.08 0.06 0.15 -0.04 1.41 1.65 2oyyE1 THR 59 H 0.01 0.45 -0.04 -0.55 8.28 8.15 2oyyE1 THR 59 HA 0.02 0.06 0.55 -0.75 4.39 4.26 2oyyE1 THR 59 HB -0.15 0.15 0.17 -0.04 4.32 4.45 2oyyE1 THR 59 HG23 -0.13 -0.01 -0.09 -0.04 1.22 0.94 2oyyE1 HIS 60 H 0.03 0.48 -0.07 -0.55 8.41 8.30 2oyyE1 HIS 60 HA 0.03 0.03 0.45 -0.75 4.63 4.38 2oyyE1 HIS 60 HB2 0.01 0.09 0.18 -0.04 3.26 3.51 2oyyE1 HIS 60 HB3 0.03 -0.04 0.08 -0.04 3.20 3.23 2oyyE1 HIS 60 HD2 0.00 0.03 -0.08 -0.04 6.97 6.87 2oyyE1 HIS 60 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.70 2oyyE1 PHE 61 H 0.22 0.44 -0.39 -0.55 8.34 8.06 2oyyE1 PHE 61 HA 0.09 0.02 0.42 -0.75 4.62 4.39 2oyyE1 PHE 61 HB2 -0.09 0.12 0.16 -0.04 3.15 3.30 2oyyE1 PHE 61 HB3 0.09 0.10 0.13 -0.04 3.06 3.34 2oyyE1 PHE 61 HD2 0.17 0.06 -0.12 -0.04 7.28 7.34 2oyyE1 PHE 61 HE2 0.20 0.01 -0.05 -0.04 7.38 7.50 2oyyE1 PHE 61 HZ 0.08 -0.04 0.01 -0.04 7.32 7.33 2oyyE1 GLN 62 H 0.13 0.35 -0.40 -0.55 8.47 8.01 2oyyE1 GLN 62 HA 0.03 0.00 0.36 -0.75 4.36 4.01 2oyyE1 GLN 62 HB2 0.09 0.14 0.22 -0.04 2.15 2.56 2oyyE1 GLN 62 HB3 0.03 0.20 0.22 -0.04 2.02 2.43 2oyyE1 GLN 62 HG2 0.03 -0.02 -0.11 -0.04 2.40 2.26 2oyyE1 GLN 62 HG3 0.09 -0.04 0.04 -0.04 2.39 2.44 2oyyE1 GLN 62 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 2oyyE1 GLN 62 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2oyyE1 THR 63 H 0.02 0.43 -0.13 -0.55 8.28 8.05 2oyyE1 THR 63 HA -0.05 0.02 0.37 -0.75 4.39 3.98 2oyyE1 THR 63 HB 0.08 0.11 0.17 -0.04 4.32 4.65 2oyyE1 THR 63 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2oyyE1 ILE 64 H -0.02 0.58 -0.09 -0.55 8.25 8.17 2oyyE1 ILE 64 HA -0.12 0.01 0.32 -0.75 4.18 3.64 2oyyE1 ILE 64 HB 0.00 0.01 0.11 -0.04 1.89 1.96 2oyyE1 ILE 64 HG12 0.21 0.05 -0.03 -0.04 1.49 1.68 2oyyE1 ILE 64 HG13 0.01 -0.01 -0.58 -0.04 1.21 0.59 2oyyE1 ILE 64 HG23 0.08 -0.00 0.07 -0.04 0.93 1.04 2oyyE1 ILE 64 HD13 0.27 0.02 0.04 -0.04 0.88 1.16 2oyyE1 ALA 65 H -0.31 0.67 -0.20 -0.55 8.40 8.01 2oyyE1 ALA 65 HA -0.68 -0.07 0.37 -0.75 4.34 3.20 2oyyE1 ALA 65 HB3 -0.34 0.04 0.10 -0.04 1.41 1.16 2oyyE1 ALA 66 H -0.39 0.60 -0.18 -0.55 8.40 7.88 2oyyE1 ALA 66 HA -0.90 -0.01 0.38 -0.75 4.34 3.06 2oyyE1 ALA 66 HB3 -0.18 0.04 0.09 -0.04 1.41 1.32 2oyyE1 ALA 67 H -0.32 0.38 -0.23 -0.55 8.40 7.68 2oyyE1 ALA 67 HA -0.21 0.00 0.40 -0.75 4.34 3.78 2oyyE1 ALA 67 HB3 -0.20 0.03 0.07 -0.04 1.41 1.28 2oyyE1 ASN 68 H -0.65 0.55 -0.15 -0.55 8.53 7.72 2oyyE1 ASN 68 HA -0.46 0.08 0.45 -0.75 4.76 4.08 2oyyE1 ASN 68 HB2 -2.02 0.05 0.10 -0.04 2.88 0.97 2oyyE1 ASN 68 HB3 -1.57 -0.05 0.19 -0.04 2.79 1.32 2oyyE1 ASN 68 HD21 -0.15 0.32 0.11 -0.04 7.03 7.27 2oyyE1 ASN 68 HD22 -0.48 0.44 0.09 -0.04 7.74 7.75 2oyyE1 ASP 69 H -0.45 0.48 -0.84 -0.55 8.40 7.04 2oyyE1 ASP 69 HA -0.23 0.07 0.29 -0.75 4.63 4.00 2oyyE1 ASP 69 HB2 -0.14 0.01 -0.08 -0.04 2.71 2.46 2oyyE1 ASP 69 HB3 -0.12 0.08 -0.06 -0.04 2.70 2.57 2oyyE1 TYR 70 H -0.75 0.36 -0.56 -0.55 8.29 6.79 2oyyE1 TYR 70 HA 0.03 -0.07 0.22 -0.75 4.56 3.99 2oyyE1 TYR 70 HB2 0.05 0.21 0.21 -0.04 3.06 3.49 2oyyE1 TYR 70 HB3 0.15 -0.10 0.15 -0.04 2.98 3.14 2oyyE1 TYR 70 HD2 0.01 0.09 -0.26 -0.04 7.15 6.96 2oyyE1 TYR 70 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 2oyyE1 TRP 71 H -0.37 0.67 -0.19 -0.55 7.97 7.53 2oyyE1 TRP 71 HA 0.03 0.10 0.18 -0.75 4.62 4.17 2oyyE1 TRP 71 HB2 0.07 0.08 -0.22 -0.04 3.23 3.12 2oyyE1 TRP 71 HB3 0.04 -0.01 0.06 -0.04 3.23 3.28 2oyyE1 TRP 71 HD1 0.02 0.17 -0.16 -0.04 7.22 7.22 2oyyE1 TRP 71 HE1 0.02 0.11 -0.48 -0.04 10.20 9.81 2oyyE1 TRP 71 HE3 0.07 0.08 -0.30 -0.04 7.59 7.40 2oyyE1 TRP 71 HZ2 0.02 -0.03 -0.13 -0.04 7.44 7.26 2oyyE1 TRP 71 HZ3 -0.22 0.03 -0.00 -0.04 7.13 6.89 2oyyE1 TRP 71 HH2 -0.21 0.01 -0.12 -0.04 7.19 6.83