============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 5 0.900 -12.822 -22.473 1.884 -99.200 -91.000 TYR 19 0.840 0.716 -15.778 5.043 -99.200 -91.000 TYR 26 0.840 9.458 -5.006 -1.894 -99.200 -91.000 TRP 42 1.040 0.441 4.043 -0.122 -99.200 -91.000 TRP6 42 1.020 0.024 2.851 1.870 -99.200 -91.000 HIS 48 0.900 -10.216 6.712 3.390 -99.200 -91.000 TRP 49 1.040 -5.820 13.908 5.342 -99.200 -91.000 TRP6 49 1.020 -3.550 14.550 5.324 -99.200 -91.000 HIS 50 0.900 -3.427 9.426 1.503 -99.200 -91.000 TYR 56 0.840 4.402 14.306 5.613 -99.200 -91.000 TYR 57 0.840 6.692 8.014 1.835 -99.200 -91.000 TYR 66 0.840 -0.770 -2.253 -7.536 -99.200 -91.000 TRP 77 1.040 0.263 -3.738 8.393 -99.200 -91.000 TRP6 77 1.020 1.666 -1.860 8.660 -99.200 -91.000 TYR 79 0.840 -5.635 4.121 6.312 -99.200 -91.000 TRP 87 1.040 -7.487 -2.084 10.084 -99.200 -91.000 TRP6 87 1.020 -5.187 -2.567 10.287 -99.200 -91.000 TYR 89 0.840 -6.135 -7.378 9.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2febA7 ILE 1 HA -0.01 -0.10 0.20 -0.75 4.18 3.51 2febA7 ILE 1 HB 0.02 0.17 0.02 -0.04 1.89 2.07 2febA7 ILE 1 HG12 0.02 -0.00 0.07 -0.04 1.49 1.54 2febA7 ILE 1 HG13 0.03 -0.05 0.00 -0.04 1.21 1.15 2febA7 ILE 1 HG23 0.00 -0.03 0.02 -0.04 0.93 0.88 2febA7 ILE 1 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 2febA7 GLU 2 H 0.02 0.32 0.08 -0.55 8.60 8.47 2febA7 GLU 2 HA 0.02 -0.19 0.45 -0.75 4.29 3.82 2febA7 GLU 2 HB2 -0.00 -0.02 -0.34 -0.04 2.09 1.69 2febA7 GLU 2 HB3 0.00 0.05 0.15 -0.04 1.99 2.15 2febA7 GLU 2 HG2 0.01 -0.02 0.39 -0.04 2.34 2.69 2febA7 GLU 2 HG3 0.00 -0.04 0.10 -0.04 2.34 2.36 2febA7 GLY 3 H 0.02 0.20 0.08 -0.55 8.43 8.17 2febA7 GLY 3 HA2 0.01 -0.08 0.38 -0.51 4.01 3.81 2febA7 GLY 3 HA3 -0.01 0.25 0.82 -0.51 4.01 4.57 2febA7 ARG 4 H 0.03 0.06 0.09 -0.55 8.46 8.09 2febA7 ARG 4 HA 0.07 -0.02 0.35 -0.75 4.34 3.98 2febA7 ARG 4 HB2 -0.04 0.25 -0.38 -0.04 1.90 1.69 2febA7 ARG 4 HB3 -0.09 -0.06 0.05 -0.04 1.80 1.66 2febA7 ARG 4 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.57 2febA7 ARG 4 HG3 -0.05 0.06 -0.07 -0.04 1.67 1.57 2febA7 ARG 4 HD2 -0.05 0.03 0.02 -0.04 3.22 3.18 2febA7 ARG 4 HD3 -0.13 -0.02 0.06 -0.04 3.22 3.09 2febA7 HIS 5 H -0.27 -0.09 0.16 -0.55 8.41 7.67 2febA7 HIS 5 HA -0.00 0.22 0.87 -0.75 4.63 4.96 2febA7 HIS 5 HB2 -0.00 0.18 0.10 -0.04 3.26 3.51 2febA7 HIS 5 HB3 -0.00 -0.09 -0.03 -0.04 3.20 3.04 2febA7 HIS 5 HD2 -0.00 0.14 -0.08 -0.04 6.97 6.99 2febA7 HIS 5 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.73 2febA7 MET 6 H -0.98 -0.17 0.18 -0.55 8.47 6.96 2febA7 MET 6 HA -0.26 -0.06 0.35 -0.75 4.52 3.81 2febA7 MET 6 HB2 -0.09 -0.14 0.19 -0.04 2.15 2.07 2febA7 MET 6 HB3 -0.15 -0.08 -0.01 -0.04 2.03 1.75 2febA7 MET 6 HG2 -0.03 0.53 -0.07 -0.04 2.63 3.01 2febA7 MET 6 HG3 -0.04 -0.08 -0.06 -0.04 2.56 2.34 2febA7 MET 6 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.94 2febA7 ALA 7 H -0.04 -0.01 0.15 -0.55 8.40 7.95 2febA7 ALA 7 HA 0.02 0.02 0.38 -0.75 4.34 4.01 2febA7 ALA 7 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2febA7 PRO 8 HA 0.01 0.08 0.49 -0.51 4.44 4.52 2febA7 PRO 8 HB2 0.00 0.01 0.05 -0.04 2.28 2.29 2febA7 PRO 8 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2febA7 PRO 8 HG2 0.01 0.02 0.17 -0.04 2.03 2.18 2febA7 PRO 8 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 2febA7 PRO 8 HD2 0.01 0.04 0.24 -0.04 3.68 3.92 2febA7 PRO 8 HD3 0.02 0.12 0.20 -0.04 3.65 3.94 2febA7 THR 9 H 0.01 0.18 0.20 -0.55 8.28 8.12 2febA7 THR 9 HA 0.00 0.13 0.70 -0.75 4.39 4.47 2febA7 THR 9 HB 0.04 -0.07 0.25 -0.04 4.32 4.51 2febA7 THR 9 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2febA7 GLU 10 H -0.03 0.08 0.07 -0.55 8.60 8.17 2febA7 GLU 10 HA -0.16 0.21 0.77 -0.75 4.29 4.36 2febA7 GLU 10 HB2 -0.01 -0.06 -0.07 -0.04 2.09 1.91 2febA7 GLU 10 HB3 -0.06 0.25 0.03 -0.04 1.99 2.17 2febA7 GLU 10 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 2febA7 GLU 10 HG3 -0.16 -0.04 0.16 -0.04 2.34 2.26 2febA7 ASN 11 H -0.28 0.21 0.03 -0.55 8.53 7.94 2febA7 ASN 11 HA -0.18 0.08 0.42 -0.75 4.76 4.33 2febA7 ASN 11 HB2 -0.26 -0.02 0.14 -0.04 2.88 2.70 2febA7 ASN 11 HB3 -0.03 0.06 0.20 -0.04 2.79 2.98 2febA7 ASN 11 HD21 0.04 -0.04 0.15 -0.04 7.03 7.14 2febA7 ASN 11 HD22 0.12 0.02 0.03 -0.04 7.74 7.87 2febA7 SER 12 H -0.06 0.75 0.14 -0.55 8.46 8.73 2febA7 SER 12 HA -0.01 0.01 0.31 -0.75 4.49 4.04 2febA7 SER 12 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2febA7 SER 12 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2febA7 THR 13 H 0.00 0.22 0.36 -0.55 8.28 8.31 2febA7 THR 13 HA 0.00 -0.02 0.51 -0.75 4.39 4.13 2febA7 THR 13 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 2febA7 THR 13 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 2febA7 GLY 14 H 0.00 0.17 0.07 -0.55 8.43 8.13 2febA7 GLY 14 HA2 0.01 -0.06 0.31 -0.51 4.01 3.76 2febA7 GLY 14 HA3 0.00 0.19 0.79 -0.51 4.01 4.48 2febA7 VAL 15 H 0.02 0.10 0.04 -0.55 8.24 7.85 2febA7 VAL 15 HA 0.03 0.13 0.42 -0.75 4.13 3.96 2febA7 VAL 15 HB 0.01 0.03 -0.11 -0.04 2.12 2.02 2febA7 VAL 15 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 2febA7 VAL 15 HG23 0.03 0.02 0.09 -0.04 0.95 1.06 2febA7 GLN 16 H 0.03 0.14 0.03 -0.55 8.47 8.12 2febA7 GLN 16 HA 0.09 0.28 0.94 -0.75 4.36 4.92 2febA7 GLN 16 HB2 0.01 -0.00 0.16 -0.04 2.15 2.29 2febA7 GLN 16 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.93 2febA7 GLN 16 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 2febA7 GLN 16 HG3 0.01 0.00 0.05 -0.04 2.39 2.41 2febA7 GLN 16 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 2febA7 GLN 16 HE22 -0.01 -0.00 0.05 -0.04 7.69 7.69 2febA7 ASP 17 H 0.04 0.23 -0.27 -0.55 8.40 7.85 2febA7 ASP 17 HA 0.02 -0.23 0.55 -0.75 4.63 4.22 2febA7 ASP 17 HB2 0.03 0.12 -0.15 -0.04 2.71 2.67 2febA7 ASP 17 HB3 0.02 0.12 0.05 -0.04 2.70 2.85 2febA7 CYS 18 H 0.01 0.06 -0.18 -0.55 8.50 7.84 2febA7 CYS 18 HA 0.02 -0.03 0.86 -0.75 4.58 4.68 2febA7 CYS 18 HB2 -0.13 0.06 -0.15 -0.04 2.97 2.70 2febA7 CYS 18 HB3 -0.04 0.18 -0.15 -0.04 2.97 2.91 2febA7 TYR 19 H -0.15 1.02 0.37 -0.55 8.29 8.98 2febA7 TYR 19 HA 0.01 0.28 0.87 -0.75 4.56 4.96 2febA7 TYR 19 HB2 0.02 0.01 0.13 -0.04 3.06 3.17 2febA7 TYR 19 HB3 0.02 -0.10 0.01 -0.04 2.98 2.87 2febA7 TYR 19 HD2 0.03 -0.02 -0.50 -0.04 7.15 6.63 2febA7 TYR 19 HE2 0.04 0.07 -0.21 -0.04 6.85 6.71 2febA7 ARG 20 H 0.31 0.26 0.11 -0.55 8.46 8.59 2febA7 ARG 20 HA -0.01 0.13 0.73 -0.75 4.34 4.44 2febA7 ARG 20 HB2 0.06 0.01 -0.02 -0.04 1.90 1.91 2febA7 ARG 20 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 2febA7 ARG 20 HG2 -0.04 0.31 -0.31 -0.04 1.67 1.59 2febA7 ARG 20 HG3 0.02 0.04 -0.35 -0.04 1.67 1.34 2febA7 ARG 20 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 2febA7 ARG 20 HD3 -0.01 0.05 -0.08 -0.04 3.22 3.14 2febA7 GLY 21 H 0.08 0.14 0.10 -0.55 8.43 8.21 2febA7 GLY 21 HA2 0.09 0.02 0.35 -0.51 4.01 3.97 2febA7 GLY 21 HA3 0.09 0.03 0.41 -0.51 4.01 4.03 2febA7 ASP 22 H 0.08 0.19 0.19 -0.55 8.40 8.31 2febA7 ASP 22 HA 0.03 0.10 0.93 -0.75 4.63 4.94 2febA7 ASP 22 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 2febA7 ASP 22 HB3 0.04 -0.04 0.02 -0.04 2.70 2.68 2febA7 GLY 23 H -0.18 0.14 -0.09 -0.55 8.43 7.75 2febA7 GLY 23 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 2febA7 GLY 23 HA3 -0.24 -0.03 0.30 -0.51 4.01 3.52 2febA7 GLN 24 H -0.06 -0.20 -0.63 -0.55 8.47 7.03 2febA7 GLN 24 HA -0.05 0.11 0.28 -0.75 4.36 3.94 2febA7 GLN 24 HB2 0.08 -0.28 0.02 -0.04 2.15 1.93 2febA7 GLN 24 HB3 0.05 0.06 -0.61 -0.04 2.02 1.47 2febA7 GLN 24 HG2 0.01 0.02 -0.21 -0.04 2.40 2.18 2febA7 GLN 24 HG3 0.05 -0.01 -0.19 -0.04 2.39 2.20 2febA7 GLN 24 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 2febA7 GLN 24 HE22 -0.00 -0.02 0.03 -0.04 7.69 7.66 2febA7 SER 25 H 0.01 0.15 0.09 -0.55 8.46 8.16 2febA7 SER 25 HA 0.03 0.16 0.34 -0.75 4.49 4.26 2febA7 SER 25 HB2 0.04 0.14 -0.32 -0.04 3.95 3.77 2febA7 SER 25 HB3 0.05 0.00 0.09 -0.04 3.93 4.03 2febA7 TYR 26 H 0.12 0.51 0.38 -0.55 8.29 8.75 2febA7 TYR 26 HA -0.05 0.09 0.94 -0.75 4.56 4.78 2febA7 TYR 26 HB2 -0.02 -0.05 0.06 -0.04 3.06 3.00 2febA7 TYR 26 HB3 -0.01 -0.02 0.09 -0.04 2.98 3.00 2febA7 TYR 26 HD2 -0.03 0.11 -0.02 -0.04 7.15 7.17 2febA7 TYR 26 HE2 -0.03 0.00 0.01 -0.04 6.85 6.79 2febA7 ARG 27 H -0.18 0.09 -0.04 -0.55 8.46 7.77 2febA7 ARG 27 HA -0.07 -0.03 0.36 -0.75 4.34 3.85 2febA7 ARG 27 HB2 -0.04 0.27 -0.35 -0.04 1.90 1.75 2febA7 ARG 27 HB3 -0.05 -0.09 0.27 -0.04 1.80 1.89 2febA7 ARG 27 HG2 0.02 0.03 0.34 -0.04 1.67 2.02 2febA7 ARG 27 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 2febA7 ARG 27 HD2 0.02 -0.03 0.09 -0.04 3.22 3.26 2febA7 ARG 27 HD3 -0.01 -0.10 0.05 -0.04 3.22 3.11 2febA7 GLY 28 H -0.16 0.15 0.03 -0.55 8.43 7.90 2febA7 GLY 28 HA2 -0.06 0.47 0.91 -0.51 4.01 4.81 2febA7 GLY 28 HA3 -0.04 0.02 0.32 -0.51 4.01 3.80 2febA7 THR 29 H -0.11 0.24 -0.04 -0.55 8.28 7.82 2febA7 THR 29 HA -0.33 0.18 0.76 -0.75 4.39 4.25 2febA7 THR 29 HB -0.11 0.02 0.14 -0.04 4.32 4.33 2febA7 THR 29 HG23 -0.02 -0.03 -0.29 -0.04 1.22 0.84 2febA7 LEU 30 H -0.20 0.07 0.05 -0.55 8.37 7.74 2febA7 LEU 30 HA -0.18 0.26 0.73 -0.75 4.35 4.40 2febA7 LEU 30 HB2 -0.11 -0.24 0.02 -0.04 1.64 1.27 2febA7 LEU 30 HB3 -0.09 0.11 0.07 -0.04 1.64 1.69 2febA7 LEU 30 HG -0.10 0.06 0.13 -0.04 1.64 1.69 2febA7 LEU 30 HD13 -0.05 0.05 -0.05 -0.04 0.93 0.84 2febA7 LEU 30 HD23 -0.07 0.05 -0.12 -0.04 0.89 0.70 2febA7 SER 31 H -0.20 0.08 0.08 -0.55 8.46 7.87 2febA7 SER 31 HA -0.04 -0.13 0.61 -0.75 4.49 4.17 2febA7 SER 31 HB2 -0.63 -0.02 -0.37 -0.04 3.95 2.88 2febA7 SER 31 HB3 -0.13 0.19 0.16 -0.04 3.93 4.10 2febA7 THR 32 H -0.10 -0.06 -0.45 -0.55 8.28 7.12 2febA7 THR 32 HA -0.05 0.25 0.86 -0.75 4.39 4.70 2febA7 THR 32 HB -0.05 -0.05 -0.02 -0.04 4.32 4.16 2febA7 THR 32 HG23 -0.03 0.08 -0.09 -0.04 1.22 1.13 2febA7 THR 33 H -0.03 -0.00 -0.07 -0.55 8.28 7.63 2febA7 THR 33 HA -0.05 0.09 0.46 -0.75 4.39 4.15 2febA7 THR 33 HB -0.03 0.06 -0.17 -0.04 4.32 4.13 2febA7 THR 33 HG23 -0.05 -0.04 -0.71 -0.04 1.22 0.38 2febA7 ILE 34 H -0.01 -0.12 0.14 -0.55 8.25 7.71 2febA7 ILE 34 HA 0.01 0.17 0.73 -0.75 4.18 4.34 2febA7 ILE 34 HB 0.02 0.09 -0.12 -0.04 1.89 1.83 2febA7 ILE 34 HG12 0.01 0.09 -0.03 -0.04 1.49 1.52 2febA7 ILE 34 HG13 0.01 -0.23 -0.01 -0.04 1.21 0.94 2febA7 ILE 34 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.85 2febA7 ILE 34 HD13 0.05 0.05 -0.18 -0.04 0.88 0.76 2febA7 THR 35 H -0.00 0.00 0.15 -0.55 8.28 7.88 2febA7 THR 35 HA -0.00 0.28 0.92 -0.75 4.39 4.83 2febA7 THR 35 HB 0.00 -0.03 0.18 -0.04 4.32 4.43 2febA7 THR 35 HG23 -0.00 0.01 0.11 -0.04 1.22 1.30 2febA7 GLY 36 H -0.01 0.15 -0.21 -0.55 8.43 7.82 2febA7 GLY 36 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2febA7 GLY 36 HA3 -0.01 0.20 0.67 -0.51 4.01 4.36 2febA7 ARG 37 H -0.00 0.00 -0.60 -0.55 8.46 7.31 2febA7 ARG 37 HA 0.00 0.04 0.38 -0.75 4.34 4.01 2febA7 ARG 37 HB2 -0.00 0.08 -0.07 -0.04 1.90 1.87 2febA7 ARG 37 HB3 0.01 -0.12 0.10 -0.04 1.80 1.75 2febA7 ARG 37 HG2 0.00 -0.16 -0.02 -0.04 1.67 1.46 2febA7 ARG 37 HG3 0.01 0.08 -0.01 -0.04 1.67 1.71 2febA7 ARG 37 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2febA7 ARG 37 HD3 0.00 -0.05 -0.10 -0.04 3.22 3.04 2febA7 THR 38 H -0.00 -0.15 0.20 -0.55 8.28 7.78 2febA7 THR 38 HA -0.04 0.27 0.68 -0.75 4.39 4.55 2febA7 THR 38 HB -0.04 0.13 0.25 -0.04 4.32 4.62 2febA7 THR 38 HG23 -0.01 0.03 0.09 -0.04 1.22 1.28 2febA7 CYS 39 H -0.09 0.21 0.01 -0.55 8.50 8.08 2febA7 CYS 39 HA -0.11 0.51 0.52 -0.75 4.58 4.74 2febA7 CYS 39 HB2 -0.16 0.02 0.01 -0.04 2.97 2.80 2febA7 CYS 39 HB3 -0.14 -0.10 -0.05 -0.04 2.97 2.64 2febA7 GLN 40 H -0.13 -0.06 -0.23 -0.55 8.47 7.51 2febA7 GLN 40 HA -0.14 -0.11 0.27 -0.75 4.36 3.63 2febA7 GLN 40 HB2 0.07 -0.05 -0.91 -0.04 2.15 1.22 2febA7 GLN 40 HB3 -0.12 0.14 0.06 -0.04 2.02 2.06 2febA7 GLN 40 HG2 0.02 -0.16 -0.25 -0.04 2.40 1.97 2febA7 GLN 40 HG3 0.36 0.24 -0.45 -0.04 2.39 2.50 2febA7 GLN 40 HE21 -0.22 0.18 0.10 -0.04 6.97 6.98 2febA7 GLN 40 HE22 -0.10 -0.12 0.02 -0.04 7.69 7.44 2febA7 SER 41 H -0.25 0.02 0.06 -0.55 8.46 7.75 2febA7 SER 41 HA -0.59 0.28 0.42 -0.75 4.49 3.85 2febA7 SER 41 HB2 -0.25 -0.26 -0.09 -0.04 3.95 3.31 2febA7 SER 41 HB3 -0.19 0.04 -0.30 -0.04 3.93 3.45 2febA7 TRP 42 H -0.31 0.39 0.17 -0.55 7.97 7.68 2febA7 TRP 42 HA -0.67 0.20 0.63 -0.75 4.62 4.03 2febA7 TRP 42 HB2 -0.10 -0.03 0.06 -0.04 3.23 3.12 2febA7 TRP 42 HB3 -0.08 0.00 0.07 -0.04 3.23 3.18 2febA7 TRP 42 HD1 -0.12 0.01 -0.05 -0.04 7.22 7.01 2febA7 TRP 42 HE1 -0.12 -0.09 -0.29 -0.04 10.20 9.66 2febA7 TRP 42 HE3 -0.10 -0.07 -0.11 -0.04 7.59 7.27 2febA7 TRP 42 HZ2 -0.17 -0.02 -0.19 -0.04 7.44 7.02 2febA7 TRP 42 HZ3 -0.13 0.05 0.00 -0.04 7.13 7.00 2febA7 TRP 42 HH2 -0.21 0.23 0.01 -0.04 7.19 7.18 2febA7 SER 43 H -0.45 -0.03 -0.59 -0.55 8.46 6.85 2febA7 SER 43 HA -0.02 0.20 0.72 -0.75 4.49 4.63 2febA7 SER 43 HB2 -0.02 -0.01 -0.16 -0.04 3.95 3.72 2febA7 SER 43 HB3 -0.07 -0.00 -0.02 -0.04 3.93 3.79 2febA7 SER 44 H -0.43 0.17 -0.26 -0.55 8.46 7.40 2febA7 SER 44 HA -0.06 0.17 0.65 -0.75 4.49 4.49 2febA7 SER 44 HB2 -0.09 0.03 0.09 -0.04 3.95 3.94 2febA7 SER 44 HB3 -0.12 -0.04 0.03 -0.04 3.93 3.76 2febA7 MET 45 H -0.05 0.38 -0.10 -0.55 8.47 8.15 2febA7 MET 45 HA -0.28 0.12 0.51 -0.75 4.52 4.11 2febA7 MET 45 HB2 -0.21 0.03 0.16 -0.04 2.15 2.09 2febA7 MET 45 HB3 -0.55 0.01 -0.03 -0.04 2.03 1.42 2febA7 MET 45 HG2 -0.50 -0.05 -0.26 -0.04 2.63 1.79 2febA7 MET 45 HG3 -0.16 0.11 -0.10 -0.04 2.56 2.37 2febA7 MET 45 HE3 -1.35 -0.01 -0.00 -0.04 2.10 0.70 2febA7 THR 46 H -0.09 0.26 -0.03 -0.55 8.28 7.87 2febA7 THR 46 HA -0.01 0.13 0.62 -0.75 4.39 4.39 2febA7 THR 46 HB -0.00 0.03 -0.02 -0.04 4.32 4.28 2febA7 THR 46 HG23 -0.01 0.02 0.00 -0.04 1.22 1.19 2febA7 PRO 47 HA 0.09 0.11 0.58 -0.51 4.44 4.72 2febA7 PRO 47 HB2 0.29 0.05 0.02 -0.04 2.28 2.61 2febA7 PRO 47 HB3 0.10 0.00 0.12 -0.04 2.02 2.20 2febA7 PRO 47 HG2 -0.11 0.11 0.16 -0.04 2.03 2.14 2febA7 PRO 47 HG3 0.03 0.05 0.11 -0.04 2.03 2.18 2febA7 PRO 47 HD2 -0.09 0.15 0.22 -0.04 3.68 3.91 2febA7 PRO 47 HD3 -0.02 0.10 0.13 -0.04 3.65 3.82 2febA7 HIS 48 H -0.10 0.21 0.09 -0.55 8.41 8.07 2febA7 HIS 48 HA 0.17 0.05 0.54 -0.75 4.63 4.65 2febA7 HIS 48 HB2 0.14 0.05 0.08 -0.04 3.26 3.50 2febA7 HIS 48 HB3 0.10 0.09 -0.08 -0.04 3.20 3.25 2febA7 HIS 48 HD2 0.07 -0.09 -0.20 -0.04 6.97 6.71 2febA7 HIS 48 HE1 0.28 -0.13 -0.04 -0.04 7.75 7.81 2febA7 TRP 49 H 0.47 0.09 0.08 -0.55 7.97 8.07 2febA7 TRP 49 HA -0.23 0.01 0.32 -0.75 4.62 3.97 2febA7 TRP 49 HB2 0.05 0.02 0.06 -0.04 3.23 3.32 2febA7 TRP 49 HB3 -0.01 0.01 -0.07 -0.04 3.23 3.12 2febA7 TRP 49 HD1 0.00 -0.00 -0.05 -0.04 7.22 7.13 2febA7 TRP 49 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 2febA7 TRP 49 HE3 -0.04 -0.02 -0.04 -0.04 7.59 7.44 2febA7 TRP 49 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.42 2febA7 TRP 49 HZ3 0.09 -0.02 -0.01 -0.04 7.13 7.14 2febA7 TRP 49 HH2 0.10 -0.00 -0.01 -0.04 7.19 7.24 2febA7 HIS 50 H -0.48 0.01 0.08 -0.55 8.41 7.47 2febA7 HIS 50 HA 0.28 0.28 0.96 -0.75 4.63 5.40 2febA7 HIS 50 HB2 0.10 -0.03 0.02 -0.04 3.26 3.31 2febA7 HIS 50 HB3 -0.16 0.21 0.03 -0.04 3.20 3.24 2febA7 HIS 50 HD2 0.18 0.10 0.08 -0.04 6.97 7.28 2febA7 HIS 50 HE1 -0.25 -0.13 -0.94 -0.04 7.75 6.39 2febA7 ARG 51 H 0.46 0.19 0.19 -0.55 8.46 8.74 2febA7 ARG 51 HA 0.34 0.10 0.35 -0.75 4.34 4.37 2febA7 ARG 51 HB2 0.24 -0.13 0.20 -0.04 1.90 2.17 2febA7 ARG 51 HB3 0.33 0.33 -0.06 -0.04 1.80 2.36 2febA7 ARG 51 HG2 0.61 -0.05 -0.25 -0.04 1.67 1.93 2febA7 ARG 51 HG3 0.26 0.06 -0.34 -0.04 1.67 1.60 2febA7 ARG 51 HD2 -0.25 -0.02 -0.08 -0.04 3.22 2.84 2febA7 ARG 51 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2febA7 ARG 52 H 0.19 0.17 0.12 -0.55 8.46 8.39 2febA7 ARG 52 HA 0.09 0.02 0.47 -0.75 4.34 4.17 2febA7 ARG 52 HB2 0.18 0.00 0.24 -0.04 1.90 2.28 2febA7 ARG 52 HB3 0.33 -0.05 0.17 -0.04 1.80 2.21 2febA7 ARG 52 HG2 -0.26 0.02 0.09 -0.04 1.67 1.48 2febA7 ARG 52 HG3 0.02 0.01 0.13 -0.04 1.67 1.79 2febA7 ARG 52 HD2 0.03 -0.02 0.03 -0.04 3.22 3.21 2febA7 ARG 52 HD3 -0.05 0.03 0.03 -0.04 3.22 3.19 2febA7 ILE 53 H 0.63 0.17 0.48 -0.55 8.25 8.98 2febA7 ILE 53 HA 0.43 0.19 0.44 -0.75 4.18 4.49 2febA7 ILE 53 HB 0.16 0.05 0.15 -0.04 1.89 2.20 2febA7 ILE 53 HG12 0.49 0.00 0.12 -0.04 1.49 2.06 2febA7 ILE 53 HG13 0.12 -0.17 -0.09 -0.04 1.21 1.03 2febA7 ILE 53 HG23 0.28 0.07 0.18 -0.04 0.93 1.42 2febA7 ILE 53 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 2febA7 PRO 54 HA -0.95 0.01 0.41 -0.51 4.44 3.40 2febA7 PRO 54 HB2 -0.13 0.07 0.29 -0.04 2.28 2.47 2febA7 PRO 54 HB3 -0.01 -0.05 0.19 -0.04 2.02 2.11 2febA7 PRO 54 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 2febA7 PRO 54 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 2febA7 PRO 54 HD2 0.16 0.17 0.27 -0.04 3.68 4.25 2febA7 PRO 54 HD3 0.27 0.09 0.18 -0.04 3.65 4.15 2febA7 LEU 55 H -0.30 0.55 0.67 -0.55 8.37 8.74 2febA7 LEU 55 HA -0.27 0.15 0.70 -0.75 4.35 4.18 2febA7 LEU 55 HB2 -0.27 0.06 -0.19 -0.04 1.64 1.19 2febA7 LEU 55 HB3 -0.76 -0.04 -0.08 -0.04 1.64 0.72 2febA7 LEU 55 HG -0.30 0.02 0.01 -0.04 1.64 1.33 2febA7 LEU 55 HD13 -0.15 -0.00 0.00 -0.04 0.93 0.74 2febA7 LEU 55 HD23 -0.66 -0.01 -0.12 -0.04 0.89 0.05 2febA7 TYR 56 H -0.18 0.21 0.27 -0.55 8.29 8.05 2febA7 TYR 56 HA 0.01 0.18 0.76 -0.75 4.56 4.76 2febA7 TYR 56 HB2 0.13 -0.01 0.09 -0.04 3.06 3.23 2febA7 TYR 56 HB3 0.07 0.02 0.10 -0.04 2.98 3.12 2febA7 TYR 56 HD2 0.13 0.10 -0.00 -0.04 7.15 7.34 2febA7 TYR 56 HE2 0.16 -0.08 0.08 -0.04 6.85 6.97 2febA7 TYR 57 H 0.17 0.04 0.14 -0.55 8.29 8.09 2febA7 TYR 57 HA 0.06 0.22 0.66 -0.75 4.56 4.74 2febA7 TYR 57 HB2 0.00 0.06 0.05 -0.04 3.06 3.13 2febA7 TYR 57 HB3 0.06 0.02 0.09 -0.04 2.98 3.10 2febA7 TYR 57 HD2 0.05 0.07 -0.16 -0.04 7.15 7.06 2febA7 TYR 57 HE2 -0.02 -0.09 -0.15 -0.04 6.85 6.55 2febA7 PRO 58 HA -0.03 0.13 0.29 -0.51 4.44 4.32 2febA7 PRO 58 HB2 0.03 0.06 0.16 -0.04 2.28 2.49 2febA7 PRO 58 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 2febA7 PRO 58 HG2 0.09 0.01 0.02 -0.04 2.03 2.12 2febA7 PRO 58 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 2febA7 PRO 58 HD2 0.19 0.04 0.16 -0.04 3.68 4.03 2febA7 PRO 58 HD3 0.10 0.19 0.19 -0.04 3.65 4.09 2febA7 ASN 59 H -0.34 0.79 0.03 -0.55 8.53 8.47 2febA7 ASN 59 HA -0.10 -0.09 0.27 -0.75 4.76 4.09 2febA7 ASN 59 HB2 -0.07 0.04 -0.11 -0.04 2.88 2.69 2febA7 ASN 59 HB3 -0.03 -0.02 0.13 -0.04 2.79 2.83 2febA7 ASN 59 HD21 -0.25 0.03 0.02 -0.04 7.03 6.79 2febA7 ASN 59 HD22 -0.25 0.14 -0.12 -0.04 7.74 7.46 2febA7 ALA 60 H 0.45 0.01 -0.27 -0.55 8.40 8.04 2febA7 ALA 60 HA 0.06 0.17 0.37 -0.75 4.34 4.18 2febA7 ALA 60 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.31 2febA7 GLY 61 H 0.11 -0.13 -0.41 -0.55 8.43 7.46 2febA7 GLY 61 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 2febA7 GLY 61 HA3 0.01 0.25 0.83 -0.51 4.01 4.59 2febA7 LEU 62 H -0.00 0.03 0.07 -0.55 8.37 7.92 2febA7 LEU 62 HA -0.10 0.17 0.53 -0.75 4.35 4.21 2febA7 LEU 62 HB2 0.08 -0.04 0.01 -0.04 1.64 1.64 2febA7 LEU 62 HB3 -0.25 0.07 -0.07 -0.04 1.64 1.34 2febA7 LEU 62 HG -0.15 -0.14 0.04 -0.04 1.64 1.35 2febA7 LEU 62 HD13 -1.01 0.02 -0.03 -0.04 0.93 -0.14 2febA7 LEU 62 HD23 -0.67 0.02 -0.17 -0.04 0.89 0.02 2febA7 THR 63 H 0.04 0.23 0.06 -0.55 8.28 8.06 2febA7 THR 63 HA -0.15 0.15 0.52 -0.75 4.39 4.15 2febA7 THR 63 HB -0.68 -0.08 0.20 -0.04 4.32 3.72 2febA7 THR 63 HG23 -0.17 0.03 0.02 -0.04 1.22 1.07 2febA7 ARG 64 H -0.03 0.53 0.05 -0.55 8.46 8.45 2febA7 ARG 64 HA -0.02 0.03 0.33 -0.75 4.34 3.92 2febA7 ARG 64 HB2 -0.12 -0.02 0.10 -0.04 1.90 1.82 2febA7 ARG 64 HB3 -0.11 0.06 0.05 -0.04 1.80 1.76 2febA7 ARG 64 HG2 -0.31 -0.06 -0.53 -0.04 1.67 0.73 2febA7 ARG 64 HG3 -0.45 0.12 -0.31 -0.04 1.67 0.99 2febA7 ARG 64 HD2 -0.12 0.01 -0.05 -0.04 3.22 3.01 2febA7 ARG 64 HD3 -0.24 0.04 -0.09 -0.04 3.22 2.90 2febA7 ASN 65 H -0.11 0.25 0.22 -0.55 8.53 8.34 2febA7 ASN 65 HA -0.38 0.21 0.52 -0.75 4.76 4.35 2febA7 ASN 65 HB2 -0.21 -0.14 -0.02 -0.04 2.88 2.47 2febA7 ASN 65 HB3 -0.20 -0.10 -0.06 -0.04 2.79 2.38 2febA7 ASN 65 HD21 -0.06 -0.21 0.13 -0.04 7.03 6.84 2febA7 ASN 65 HD22 -0.00 0.13 0.09 -0.04 7.74 7.91 2febA7 TYR 66 H 0.13 0.40 -0.19 -0.55 8.29 8.07 2febA7 TYR 66 HA -0.06 0.00 0.72 -0.75 4.56 4.47 2febA7 TYR 66 HB2 0.01 -0.01 0.18 -0.04 3.06 3.20 2febA7 TYR 66 HB3 -0.04 0.02 -0.21 -0.04 2.98 2.72 2febA7 TYR 66 HD2 -0.05 0.13 -0.11 -0.04 7.15 7.08 2febA7 TYR 66 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.73 2febA7 CYS 67 H -0.04 0.10 0.14 -0.55 8.50 8.16 2febA7 CYS 67 HA -0.09 0.04 0.26 -0.75 4.58 4.04 2febA7 CYS 67 HB2 -0.08 -0.03 0.15 -0.04 2.97 2.97 2febA7 CYS 67 HB3 -0.08 -0.07 0.11 -0.04 2.97 2.89 2febA7 ARG 68 H 0.06 0.17 0.14 -0.55 8.46 8.28 2febA7 ARG 68 HA -0.13 0.26 0.60 -0.75 4.34 4.32 2febA7 ARG 68 HB2 -0.13 -0.06 0.04 -0.04 1.90 1.70 2febA7 ARG 68 HB3 -0.03 0.01 -0.11 -0.04 1.80 1.63 2febA7 ARG 68 HG2 0.35 0.04 -0.08 -0.04 1.67 1.94 2febA7 ARG 68 HG3 0.02 -0.04 -0.26 -0.04 1.67 1.35 2febA7 ARG 68 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2febA7 ARG 68 HD3 0.20 -0.11 -0.01 -0.04 3.22 3.26 2febA7 ASN 69 H -0.29 0.31 0.08 -0.55 8.53 8.08 2febA7 ASN 69 HA -0.87 0.23 0.84 -0.75 4.76 4.20 2febA7 ASN 69 HB2 -2.00 -0.06 -0.06 -0.04 2.88 0.72 2febA7 ASN 69 HB3 -1.65 -0.15 -0.09 -0.04 2.79 0.86 2febA7 ASN 69 HD21 0.07 -0.04 -0.35 -0.04 7.03 6.67 2febA7 ASN 69 HD22 -0.02 -0.29 -0.13 -0.04 7.74 7.25 2febA7 PRO 70 HA -0.22 0.14 0.53 -0.51 4.44 4.38 2febA7 PRO 70 HB2 -0.12 0.02 -0.00 -0.04 2.28 2.14 2febA7 PRO 70 HB3 -0.36 -0.01 0.07 -0.04 2.02 1.69 2febA7 PRO 70 HG2 0.11 -0.01 0.10 -0.04 2.03 2.18 2febA7 PRO 70 HG3 -0.16 0.05 0.07 -0.04 2.03 1.95 2febA7 PRO 70 HD2 -1.31 0.09 0.23 -0.04 3.68 2.65 2febA7 PRO 70 HD3 -0.55 0.19 0.17 -0.04 3.65 3.42 2febA7 ASP 71 H -0.02 0.05 -0.07 -0.55 8.40 7.81 2febA7 ASP 71 HA 0.11 0.20 0.64 -0.75 4.63 4.82 2febA7 ASP 71 HB2 0.52 0.00 0.06 -0.04 2.71 3.25 2febA7 ASP 71 HB3 0.60 0.02 0.01 -0.04 2.70 3.28 2febA7 ALA 72 H 0.22 0.18 0.03 -0.55 8.40 8.29 2febA7 ALA 72 HA 0.13 0.01 0.85 -0.75 4.34 4.58 2febA7 ALA 72 HB3 0.08 0.03 0.00 -0.04 1.41 1.48 2febA7 GLU 73 H 0.28 0.20 -0.24 -0.55 8.60 8.30 2febA7 GLU 73 HA 0.15 0.11 0.68 -0.75 4.29 4.47 2febA7 GLU 73 HB2 0.46 -0.10 -0.27 -0.04 2.09 2.14 2febA7 GLU 73 HB3 0.38 0.14 0.06 -0.04 1.99 2.53 2febA7 GLU 73 HG2 0.07 -0.01 0.01 -0.04 2.34 2.36 2febA7 GLU 73 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 2febA7 ILE 74 H 0.07 0.12 -0.07 -0.55 8.25 7.82 2febA7 ILE 74 HA -0.07 -0.03 0.31 -0.75 4.18 3.63 2febA7 ILE 74 HB -0.02 0.07 0.10 -0.04 1.89 2.00 2febA7 ILE 74 HG12 0.10 -0.14 -0.41 -0.04 1.49 1.00 2febA7 ILE 74 HG13 0.16 0.29 -0.34 -0.04 1.21 1.27 2febA7 ILE 74 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 2febA7 ILE 74 HD13 0.13 0.02 -0.04 -0.04 0.88 0.94 2febA7 ARG 75 H 0.09 0.10 0.26 -0.55 8.46 8.36 2febA7 ARG 75 HA -0.09 0.13 0.71 -0.75 4.34 4.33 2febA7 ARG 75 HB2 0.11 0.06 0.03 -0.04 1.90 2.06 2febA7 ARG 75 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 2febA7 ARG 75 HG2 0.13 0.28 0.05 -0.04 1.67 2.09 2febA7 ARG 75 HG3 -0.04 -0.22 -0.06 -0.04 1.67 1.30 2febA7 ARG 75 HD2 0.20 -0.12 0.10 -0.04 3.22 3.36 2febA7 ARG 75 HD3 0.36 0.08 0.09 -0.04 3.22 3.71 2febA7 PRO 76 HA -0.56 -0.03 0.10 -0.51 4.44 3.44 2febA7 PRO 76 HB2 -0.21 -0.02 -0.29 -0.04 2.28 1.71 2febA7 PRO 76 HB3 -0.27 -0.11 -0.13 -0.04 2.02 1.48 2febA7 PRO 76 HG2 -0.09 -0.11 -0.09 -0.04 2.03 1.69 2febA7 PRO 76 HG3 -0.10 0.29 0.05 -0.04 2.03 2.22 2febA7 PRO 76 HD2 -0.06 0.02 0.12 -0.04 3.68 3.73 2febA7 PRO 76 HD3 -0.10 0.54 0.04 -0.04 3.65 4.09 2febA7 TRP 77 H -0.67 0.26 -0.10 -0.55 7.97 6.92 2febA7 TRP 77 HA -0.59 0.16 0.74 -0.75 4.62 4.17 2febA7 TRP 77 HB2 0.23 -0.03 0.04 -0.04 3.23 3.43 2febA7 TRP 77 HB3 -0.56 0.05 0.05 -0.04 3.23 2.73 2febA7 TRP 77 HD1 -0.09 0.57 -0.26 -0.04 7.22 7.39 2febA7 TRP 77 HE1 0.03 -0.04 -0.15 -0.04 10.20 9.99 2febA7 TRP 77 HE3 0.27 0.07 0.09 -0.04 7.59 7.98 2febA7 TRP 77 HZ2 0.04 -0.12 -0.24 -0.04 7.44 7.08 2febA7 TRP 77 HZ3 0.10 0.01 0.05 -0.04 7.13 7.25 2febA7 TRP 77 HH2 0.03 -0.06 0.02 -0.04 7.19 7.14 2febA7 CYS 78 H -0.21 0.42 0.25 -0.55 8.50 8.41 2febA7 CYS 78 HA 0.07 0.18 0.93 -0.75 4.58 5.00 2febA7 CYS 78 HB2 -0.12 -0.17 -0.04 -0.04 2.97 2.60 2febA7 CYS 78 HB3 -0.16 0.10 0.10 -0.04 2.97 2.97 2febA7 TYR 79 H -0.10 0.33 0.20 -0.55 8.29 8.17 2febA7 TYR 79 HA 0.10 0.02 0.34 -0.75 4.56 4.26 2febA7 TYR 79 HB2 0.15 0.10 0.03 -0.04 3.06 3.30 2febA7 TYR 79 HB3 0.23 -0.22 0.05 -0.04 2.98 3.00 2febA7 TYR 79 HD2 0.32 -0.10 -0.18 -0.04 7.15 7.15 2febA7 TYR 79 HE2 0.37 -0.05 0.06 -0.04 6.85 7.18 2febA7 THR 80 H 0.25 0.20 -0.02 -0.55 8.28 8.16 2febA7 THR 80 HA 0.05 0.53 0.55 -0.75 4.39 4.78 2febA7 THR 80 HB 0.03 -0.19 0.04 -0.04 4.32 4.16 2febA7 THR 80 HG23 0.03 0.08 -0.44 -0.04 1.22 0.84 2febA7 MET 81 H 0.05 0.02 0.10 -0.55 8.47 8.08 2febA7 MET 81 HA 0.13 0.10 0.34 -0.75 4.52 4.34 2febA7 MET 81 HB2 0.02 -0.09 0.17 -0.04 2.15 2.21 2febA7 MET 81 HB3 0.03 0.04 0.00 -0.04 2.03 2.07 2febA7 MET 81 HG2 0.02 0.03 0.04 -0.04 2.63 2.68 2febA7 MET 81 HG3 0.04 0.05 0.14 -0.04 2.56 2.74 2febA7 MET 81 HE3 -0.03 -0.01 0.04 -0.04 2.10 2.05 2febA7 ASP 82 H 0.05 -0.06 -0.52 -0.55 8.40 7.32 2febA7 ASP 82 HA 0.04 0.23 0.72 -0.75 4.63 4.87 2febA7 ASP 82 HB2 0.01 -0.01 -0.00 -0.04 2.71 2.66 2febA7 ASP 82 HB3 0.01 0.01 0.00 -0.04 2.70 2.68 2febA7 PRO 83 HA -0.24 0.12 0.36 -0.51 4.44 4.16 2febA7 PRO 83 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 2febA7 PRO 83 HB3 0.07 0.10 0.08 -0.04 2.02 2.23 2febA7 PRO 83 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 2febA7 PRO 83 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 2febA7 PRO 83 HD2 0.03 0.04 0.24 -0.04 3.68 3.94 2febA7 PRO 83 HD3 0.08 0.27 0.25 -0.04 3.65 4.20 2febA7 SER 84 H -0.03 0.01 -0.69 -0.55 8.46 7.22 2febA7 SER 84 HA -0.02 0.20 0.63 -0.75 4.49 4.55 2febA7 SER 84 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2febA7 SER 84 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 2febA7 VAL 85 H -0.09 0.17 -0.74 -0.55 8.24 7.03 2febA7 VAL 85 HA 0.03 0.19 0.76 -0.75 4.13 4.36 2febA7 VAL 85 HB -0.01 -0.13 0.03 -0.04 2.12 1.97 2febA7 VAL 85 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 2febA7 VAL 85 HG23 -0.00 0.10 -0.36 -0.04 0.95 0.64 2febA7 ARG 86 H -0.15 0.20 0.08 -0.55 8.46 8.04 2febA7 ARG 86 HA -0.31 0.04 0.39 -0.75 4.34 3.70 2febA7 ARG 86 HB2 -0.11 -0.02 -0.40 -0.04 1.90 1.33 2febA7 ARG 86 HB3 -0.10 0.10 0.19 -0.04 1.80 1.95 2febA7 ARG 86 HG2 -0.31 0.01 0.08 -0.04 1.67 1.41 2febA7 ARG 86 HG3 -0.16 -0.01 0.08 -0.04 1.67 1.53 2febA7 ARG 86 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 2febA7 ARG 86 HD3 -0.07 0.02 -0.03 -0.04 3.22 3.10 2febA7 TRP 87 H 0.14 0.15 -0.93 -0.55 7.97 6.79 2febA7 TRP 87 HA 0.16 0.19 0.45 -0.75 4.62 4.66 2febA7 TRP 87 HB2 0.04 0.07 0.02 -0.04 3.23 3.32 2febA7 TRP 87 HB3 -0.06 -0.04 -0.29 -0.04 3.23 2.79 2febA7 TRP 87 HD1 0.08 -0.02 -0.21 -0.04 7.22 7.04 2febA7 TRP 87 HE1 0.34 -0.05 -0.13 -0.04 10.20 10.32 2febA7 TRP 87 HE3 0.24 0.04 -0.10 -0.04 7.59 7.73 2febA7 TRP 87 HZ2 0.02 -0.03 -0.08 -0.04 7.44 7.31 2febA7 TRP 87 HZ3 0.03 -0.01 -0.05 -0.04 7.13 7.06 2febA7 TRP 87 HH2 -0.32 0.01 -0.05 -0.04 7.19 6.78 2febA7 GLU 88 H -0.44 0.82 0.33 -0.55 8.60 8.77 2febA7 GLU 88 HA -0.26 0.05 0.54 -0.75 4.29 3.86 2febA7 GLU 88 HB2 -0.05 -0.02 -0.40 -0.04 2.09 1.58 2febA7 GLU 88 HB3 -0.07 0.02 -0.17 -0.04 1.99 1.72 2febA7 GLU 88 HG2 0.03 -0.03 0.14 -0.04 2.34 2.43 2febA7 GLU 88 HG3 0.04 0.22 0.11 -0.04 2.34 2.68 2febA7 TYR 89 H 0.12 0.08 0.11 -0.55 8.29 8.05 2febA7 TYR 89 HA -0.27 0.20 0.75 -0.75 4.56 4.49 2febA7 TYR 89 HB2 -0.07 -0.13 0.12 -0.04 3.06 2.94 2febA7 TYR 89 HB3 -0.05 0.19 0.05 -0.04 2.98 3.13 2febA7 TYR 89 HD2 -0.10 -0.02 0.01 -0.04 7.15 7.00 2febA7 TYR 89 HE2 0.44 -0.00 -0.05 -0.04 6.85 7.20 2febA7 CYS 90 H -0.06 0.20 0.03 -0.55 8.50 8.12 2febA7 CYS 90 HA -0.03 0.07 0.57 -0.75 4.58 4.44 2febA7 CYS 90 HB2 -0.04 0.07 -0.16 -0.04 2.97 2.80 2febA7 CYS 90 HB3 -0.06 -0.11 -0.04 -0.04 2.97 2.72 2febA7 ASN 91 H -0.02 -0.04 0.02 -0.55 8.53 7.95 2febA7 ASN 91 HA 0.03 0.02 0.34 -0.75 4.76 4.40 2febA7 ASN 91 HB2 0.01 -0.02 0.03 -0.04 2.88 2.85 2febA7 ASN 91 HB3 -0.00 -0.04 0.02 -0.04 2.79 2.73 2febA7 ASN 91 HD21 0.00 0.10 0.15 -0.04 7.03 7.24 2febA7 ASN 91 HD22 -0.04 -0.06 0.03 -0.04 7.74 7.62 2febA7 LEU 92 H 0.08 0.32 0.25 -0.55 8.37 8.48 2febA7 LEU 92 HA 0.16 0.02 0.20 -0.75 4.35 3.99 2febA7 LEU 92 HB2 0.06 0.04 -0.25 -0.04 1.64 1.45 2febA7 LEU 92 HB3 0.09 -0.09 -0.08 -0.04 1.64 1.51 2febA7 LEU 92 HG 0.16 0.00 0.09 -0.04 1.64 1.85 2febA7 LEU 92 HD13 0.01 -0.03 -0.31 -0.04 0.93 0.56 2febA7 LEU 92 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.86 2febA7 THR 93 H 0.19 -0.02 0.18 -0.55 8.28 8.09 2febA7 THR 93 HA 0.27 0.17 0.78 -0.75 4.39 4.86 2febA7 THR 93 HB 0.06 -0.02 0.02 -0.04 4.32 4.35 2febA7 THR 93 HG23 0.07 0.05 -0.24 -0.04 1.22 1.06 2febA7 ARG 94 H 0.12 0.18 0.11 -0.55 8.46 8.32 2febA7 ARG 94 HA -0.53 0.01 0.42 -0.75 4.34 3.49 2febA7 ARG 94 HB2 0.04 0.00 0.17 -0.04 1.90 2.07 2febA7 ARG 94 HB3 -0.04 0.03 -0.04 -0.04 1.80 1.71 2febA7 ARG 94 HG2 0.05 0.03 0.00 -0.04 1.67 1.72 2febA7 ARG 94 HG3 0.30 -0.03 0.01 -0.04 1.67 1.92 2febA7 ARG 94 HD2 0.11 -0.02 -0.00 -0.04 3.22 3.27 2febA7 ARG 94 HD3 0.11 0.02 0.03 -0.04 3.22 3.34 2febA7 CYS 95 H -0.47 0.14 0.27 -0.55 8.50 7.89 2febA7 CYS 95 HA -0.11 0.12 0.62 -0.75 4.58 4.45 2febA7 CYS 95 HB2 -0.22 0.21 0.16 -0.04 2.97 3.08 2febA7 CYS 95 HB3 -0.13 -0.01 0.02 -0.04 2.97 2.81 2febA7 PRO 96 HA -0.05 0.06 0.29 -0.51 4.44 4.23 2febA7 PRO 96 HB2 -0.04 -0.01 0.11 -0.04 2.28 2.30 2febA7 PRO 96 HB3 -0.05 0.01 0.11 -0.04 2.02 2.05 2febA7 PRO 96 HG2 -0.05 0.06 -0.09 -0.04 2.03 1.91 2febA7 PRO 96 HG3 -0.06 -0.02 0.02 -0.04 2.03 1.94 2febA7 PRO 96 HD2 -0.07 0.10 0.10 -0.04 3.68 3.77 2febA7 PRO 96 HD3 -0.07 0.18 0.12 -0.04 3.65 3.84 2febA7 VAL 97 H -0.03 0.05 0.10 -0.55 8.24 7.82 2febA7 VAL 97 HA -0.02 0.05 0.43 -0.75 4.13 3.83 2febA7 VAL 97 HB -0.02 -0.02 0.13 -0.04 2.12 2.18 2febA7 VAL 97 HG13 -0.02 -0.02 0.08 -0.04 0.97 0.97 2febA7 VAL 97 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 2febA7 THR 98 H -0.02 0.19 0.24 -0.55 8.28 8.14 2febA7 THR 98 HA -0.02 0.10 0.74 -0.75 4.39 4.46 2febA7 THR 98 HB -0.02 -0.16 0.15 -0.04 4.32 4.25 2febA7 THR 98 HG23 -0.04 0.10 -0.45 -0.04 1.22 0.79 2febA7 GLU 99 H -0.01 0.14 0.14 -0.55 8.60 8.33 2febA7 GLU 99 HA -0.00 -0.00 0.33 -0.75 4.29 3.86 2febA7 GLU 99 HB2 -0.00 0.26 0.13 -0.04 2.09 2.44 2febA7 GLU 99 HB3 0.00 -0.04 0.20 -0.04 1.99 2.11 2febA7 GLU 99 HG2 0.00 0.01 0.02 -0.04 2.34 2.32 2febA7 GLU 99 HG3 -0.01 -0.08 -0.24 -0.04 2.34 1.96 2febA7 SER 100 H -0.01 -0.05 -0.27 -0.55 8.46 7.59 2febA7 SER 100 HA -0.00 0.01 0.21 -0.75 4.49 3.95 2febA7 SER 100 HB2 -0.00 -0.03 -0.16 -0.04 3.95 3.71 2febA7 SER 100 HB3 -0.00 0.21 -0.06 -0.04 3.93 4.04 2febA7 SER 101 H -0.00 0.14 0.02 -0.55 8.46 8.07 2febA7 SER 101 HA -0.00 0.18 0.79 -0.75 4.49 4.70 2febA7 SER 101 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.96 2febA7 SER 101 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2febA7 VAL 102 H 0.00 0.21 -0.03 -0.55 8.24 7.87 2febA7 VAL 102 HA 0.00 0.18 0.51 -0.75 4.13 4.06 2febA7 VAL 102 HB 0.00 0.01 0.05 -0.04 2.12 2.14 2febA7 VAL 102 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.66 2febA7 VAL 102 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88