============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 12 1.000 14.018 38.569 33.395 -99.200 -91.000 TYR 18 0.840 25.927 35.829 39.315 -99.200 -91.000 TRP 20 1.040 19.828 27.045 41.158 -99.200 -91.000 TRP6 20 1.020 19.840 26.498 38.864 -99.200 -91.000 PHE 33 1.000 20.900 38.979 25.159 -99.200 -91.000 HIS 46 0.900 2.913 30.146 27.703 -99.200 -91.000 TYR 47 0.840 0.278 24.593 21.883 -99.200 -91.000 TRP 66 1.040 29.685 25.292 22.773 -99.200 -91.000 TRP6 66 1.020 27.710 25.997 21.713 -99.200 -91.000 HIS 75 0.900 10.704 35.173 25.905 -99.200 -91.000 TRP 81 1.040 3.725 48.844 28.784 -99.200 -91.000 TRP6 81 1.020 2.344 50.292 27.522 -99.200 -91.000 PHE 88 1.000 19.364 35.650 33.554 -99.200 -91.000 HIS 95 0.900 37.563 24.812 29.748 -99.200 -91.000 PHE 100 1.000 31.875 35.897 26.927 -99.200 -91.000 PHE 105 1.000 22.665 26.609 19.633 -99.200 -91.000 TYR 109 0.840 17.474 25.475 18.316 -99.200 -91.000 PHE 116 1.000 8.092 32.826 23.993 -99.200 -91.000 TRP 117 1.040 -0.174 33.707 19.699 -99.200 -91.000 TRP6 117 1.020 -1.669 34.788 18.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvjE1 ALA 2 HA -0.01 -0.17 0.17 -0.75 4.34 3.57 1nvjE1 ALA 2 HB3 -0.00 0.00 -0.12 -0.04 1.41 1.25 1nvjE1 GLU 3 H 0.04 0.01 0.07 -0.55 8.60 8.16 1nvjE1 GLU 3 HA 0.13 0.19 0.76 -0.75 4.29 4.61 1nvjE1 GLU 3 HB2 0.36 -0.04 0.05 -0.04 2.09 2.41 1nvjE1 GLU 3 HB3 0.31 0.01 0.04 -0.04 1.99 2.30 1nvjE1 GLU 3 HG2 0.12 0.04 -0.03 -0.04 2.34 2.43 1nvjE1 GLU 3 HG3 0.10 -0.00 -0.14 -0.04 2.34 2.25 1nvjE1 THR 4 H 0.16 0.20 0.20 -0.55 8.28 8.30 1nvjE1 THR 4 HA 0.24 0.30 1.02 -0.75 4.39 5.19 1nvjE1 THR 4 HB 0.09 -0.05 0.13 -0.04 4.32 4.44 1nvjE1 THR 4 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 1nvjE1 LYS 5 H 0.16 0.67 0.39 -0.55 8.42 9.09 1nvjE1 LYS 5 HA -0.12 0.12 0.91 -0.75 4.32 4.48 1nvjE1 LYS 5 HB2 -0.77 0.00 0.00 -0.04 1.87 1.07 1nvjE1 LYS 5 HB3 -0.13 -0.05 0.22 -0.04 1.79 1.79 1nvjE1 LYS 5 HG2 -0.16 -0.00 -0.26 -0.04 1.46 1.00 1nvjE1 LYS 5 HG3 -0.32 0.03 -0.02 -0.04 1.46 1.11 1nvjE1 LYS 5 HD2 -0.82 0.01 -0.05 -0.04 1.69 0.78 1nvjE1 LYS 5 HD3 -0.29 -0.03 -0.06 -0.04 1.68 1.26 1nvjE1 LYS 5 HE2 -0.14 -0.02 -0.12 -0.04 2.99 2.67 1nvjE1 LYS 5 HE3 -0.23 0.02 -0.08 -0.04 2.99 2.66 1nvjE1 ILE 6 H -0.03 0.25 0.18 -0.55 8.25 8.10 1nvjE1 ILE 6 HA 0.02 0.35 1.00 -0.75 4.18 4.80 1nvjE1 ILE 6 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 1nvjE1 ILE 6 HG12 0.04 0.05 -0.08 -0.04 1.49 1.46 1nvjE1 ILE 6 HG13 0.03 -0.08 -0.53 -0.04 1.21 0.59 1nvjE1 ILE 6 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 1nvjE1 ILE 6 HD13 0.03 0.00 -0.13 -0.04 0.88 0.74 1nvjE1 VAL 7 H 0.03 0.61 0.35 -0.55 8.24 8.69 1nvjE1 VAL 7 HA 0.01 0.11 0.81 -0.75 4.13 4.30 1nvjE1 VAL 7 HB 0.00 -0.03 0.02 -0.04 2.12 2.08 1nvjE1 VAL 7 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1nvjE1 VAL 7 HG23 -0.05 -0.01 -0.26 -0.04 0.95 0.59 1nvjE1 VAL 8 H 0.04 0.25 0.17 -0.55 8.24 8.15 1nvjE1 VAL 8 HA 0.12 0.40 0.94 -0.75 4.13 4.83 1nvjE1 VAL 8 HB 0.07 -0.10 0.06 -0.04 2.12 2.11 1nvjE1 VAL 8 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1nvjE1 VAL 8 HG23 0.13 -0.02 -0.26 -0.04 0.95 0.76 1nvjE1 GLY 9 H 0.06 0.58 0.29 -0.55 8.43 8.81 1nvjE1 GLY 9 HA2 -0.04 0.03 0.41 -0.51 4.01 3.90 1nvjE1 GLY 9 HA3 0.01 0.04 0.42 -0.51 4.01 3.98 1nvjE1 PRO 10 HA 0.01 0.25 0.47 -0.51 4.44 4.67 1nvjE1 PRO 10 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 1nvjE1 PRO 10 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1nvjE1 PRO 10 HG2 0.01 0.03 0.08 -0.04 2.03 2.12 1nvjE1 PRO 10 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 1nvjE1 PRO 10 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1nvjE1 PRO 10 HD3 -0.00 0.10 0.20 -0.04 3.65 3.90 1nvjE1 GLN 11 H 0.02 -0.02 -0.27 -0.55 8.47 7.65 1nvjE1 GLN 11 HA 0.00 0.07 0.17 -0.75 4.36 3.85 1nvjE1 GLN 11 HB2 0.02 -0.05 -0.05 -0.04 2.15 2.03 1nvjE1 GLN 11 HB3 0.00 0.12 -0.02 -0.04 2.02 2.08 1nvjE1 GLN 11 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1nvjE1 GLN 11 HG3 0.01 0.01 -0.01 -0.04 2.39 2.35 1nvjE1 GLN 11 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1nvjE1 GLN 11 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1nvjE1 PRO 12 HA -0.20 0.09 0.67 -0.51 4.44 4.48 1nvjE1 PRO 12 HB2 -0.10 -0.04 0.06 -0.04 2.28 2.15 1nvjE1 PRO 12 HB3 -0.18 0.03 0.13 -0.04 2.02 1.97 1nvjE1 PRO 12 HG2 -0.05 -0.02 0.10 -0.04 2.03 2.02 1nvjE1 PRO 12 HG3 -0.06 0.08 0.12 -0.04 2.03 2.12 1nvjE1 PRO 12 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 1nvjE1 PRO 12 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 1nvjE1 PHE 13 H -0.38 0.17 0.13 -0.55 8.34 7.70 1nvjE1 PHE 13 HA -0.06 0.13 0.66 -0.75 4.62 4.60 1nvjE1 PHE 13 HB2 -0.12 -0.09 -0.03 -0.04 3.15 2.87 1nvjE1 PHE 13 HB3 -0.04 0.09 -0.05 -0.04 3.06 3.01 1nvjE1 PHE 13 HD2 -0.11 -0.02 -0.34 -0.04 7.28 6.77 1nvjE1 PHE 13 HE2 -0.05 -0.01 -0.40 -0.04 7.38 6.88 1nvjE1 PHE 13 HZ 0.00 -0.04 -0.44 -0.04 7.32 6.81 1nvjE1 SER 14 H 0.10 0.22 0.03 -0.55 8.46 8.26 1nvjE1 SER 14 HA -0.02 0.18 0.76 -0.75 4.49 4.65 1nvjE1 SER 14 HB2 -0.04 0.16 -0.04 -0.04 3.95 3.98 1nvjE1 SER 14 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 1nvjE1 VAL 15 H 0.00 0.26 0.07 -0.55 8.24 8.03 1nvjE1 VAL 15 HA -0.37 0.08 0.28 -0.75 4.13 3.37 1nvjE1 VAL 15 HB -0.00 0.02 0.07 -0.04 2.12 2.16 1nvjE1 VAL 15 HG13 0.09 0.02 -0.10 -0.04 0.97 0.93 1nvjE1 VAL 15 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.82 1nvjE1 GLY 16 H -0.02 0.09 -0.22 -0.55 8.43 7.73 1nvjE1 GLY 16 HA2 0.03 0.12 0.43 -0.51 4.01 4.08 1nvjE1 GLY 16 HA3 0.01 0.06 0.23 -0.51 4.01 3.80 1nvjE1 GLU 17 H 0.00 0.19 -0.29 -0.55 8.60 7.96 1nvjE1 GLU 17 HA 0.04 0.17 0.77 -0.75 4.29 4.52 1nvjE1 GLU 17 HB2 -0.00 0.04 0.10 -0.04 2.09 2.18 1nvjE1 GLU 17 HB3 0.01 0.02 -0.03 -0.04 1.99 1.94 1nvjE1 GLU 17 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1nvjE1 GLU 17 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.16 1nvjE1 GLU 18 H -0.03 0.24 -0.13 -0.55 8.60 8.13 1nvjE1 GLU 18 HA 0.04 0.13 0.56 -0.75 4.29 4.27 1nvjE1 GLU 18 HB2 -0.35 0.03 -0.01 -0.04 2.09 1.72 1nvjE1 GLU 18 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.86 1nvjE1 GLU 18 HG2 -0.13 0.09 -0.07 -0.04 2.34 2.19 1nvjE1 GLU 18 HG3 -0.36 -0.02 -0.14 -0.04 2.34 1.77 1nvjE1 TYR 19 H 0.17 0.31 -0.18 -0.55 8.29 8.04 1nvjE1 TYR 19 HA 0.15 0.01 0.22 -0.75 4.56 4.18 1nvjE1 TYR 19 HB2 0.07 0.02 0.06 -0.04 3.06 3.16 1nvjE1 TYR 19 HB3 0.04 0.06 0.08 -0.04 2.98 3.12 1nvjE1 TYR 19 HD2 0.08 0.01 -0.18 -0.04 7.15 7.01 1nvjE1 TYR 19 HE2 0.02 0.02 -0.12 -0.04 6.85 6.73 1nvjE1 PRO 20 HA -0.03 0.08 0.29 -0.51 4.44 4.27 1nvjE1 PRO 20 HB2 0.11 0.03 -0.06 -0.04 2.28 2.31 1nvjE1 PRO 20 HB3 0.08 0.02 0.00 -0.04 2.02 2.08 1nvjE1 PRO 20 HG2 0.11 0.08 0.03 -0.04 2.03 2.21 1nvjE1 PRO 20 HG3 0.17 0.01 0.02 -0.04 2.03 2.19 1nvjE1 PRO 20 HD2 0.14 0.12 -0.59 -0.04 3.68 3.31 1nvjE1 PRO 20 HD3 0.26 0.10 -0.04 -0.04 3.65 3.93 1nvjE1 TRP 21 H 0.23 0.22 -0.41 -0.55 7.97 7.47 1nvjE1 TRP 21 HA -0.04 0.05 0.37 -0.75 4.62 4.25 1nvjE1 TRP 21 HB2 -0.01 0.00 0.03 -0.04 3.23 3.21 1nvjE1 TRP 21 HB3 -0.01 0.09 0.04 -0.04 3.23 3.31 1nvjE1 TRP 21 HD1 -0.01 -0.01 -0.02 -0.04 7.22 7.15 1nvjE1 TRP 21 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.10 1nvjE1 TRP 21 HE3 0.01 0.04 -0.24 -0.04 7.59 7.36 1nvjE1 TRP 21 HZ2 0.00 -0.03 -0.12 -0.04 7.44 7.26 1nvjE1 TRP 21 HZ3 0.01 0.03 -0.26 -0.04 7.13 6.88 1nvjE1 TRP 21 HH2 0.01 0.03 -0.38 -0.04 7.19 6.81 1nvjE1 LEU 22 H 0.21 0.36 -0.15 -0.55 8.37 8.24 1nvjE1 LEU 22 HA -0.20 -0.03 0.26 -0.75 4.35 3.63 1nvjE1 LEU 22 HB2 0.26 -0.03 -0.01 -0.04 1.64 1.82 1nvjE1 LEU 22 HB3 -0.05 0.14 0.08 -0.04 1.64 1.77 1nvjE1 LEU 22 HG -0.09 0.05 -0.34 -0.04 1.64 1.22 1nvjE1 LEU 22 HD13 0.04 -0.03 -0.32 -0.04 0.93 0.57 1nvjE1 LEU 22 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.88 1nvjE1 ALA 23 H -0.35 0.39 -0.49 -0.55 8.40 7.41 1nvjE1 ALA 23 HA -0.26 0.13 0.50 -0.75 4.34 3.97 1nvjE1 ALA 23 HB3 -0.56 -0.02 -0.04 -0.04 1.41 0.76 1nvjE1 GLU 24 H -0.33 0.35 -0.34 -0.55 8.60 7.74 1nvjE1 GLU 24 HA -0.13 0.04 0.28 -0.75 4.29 3.73 1nvjE1 GLU 24 HB2 -0.23 0.15 0.18 -0.04 2.09 2.14 1nvjE1 GLU 24 HB3 -0.32 -0.06 0.11 -0.04 1.99 1.68 1nvjE1 GLU 24 HG2 -0.10 -0.07 -0.12 -0.04 2.34 2.01 1nvjE1 GLU 24 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 1nvjE1 ARG 25 H -0.23 0.11 -0.08 -0.55 8.46 7.71 1nvjE1 ARG 25 HA -0.11 0.02 0.37 -0.75 4.34 3.87 1nvjE1 ARG 25 HB2 -0.15 -0.01 0.11 -0.04 1.90 1.81 1nvjE1 ARG 25 HB3 -0.11 -0.08 0.05 -0.04 1.80 1.62 1nvjE1 ARG 25 HG2 -0.16 0.02 0.01 -0.04 1.67 1.50 1nvjE1 ARG 25 HG3 -0.27 0.05 0.08 -0.04 1.67 1.49 1nvjE1 ARG 25 HD2 -0.10 0.01 0.02 -0.04 3.22 3.10 1nvjE1 ARG 25 HD3 -0.16 0.02 0.03 -0.04 3.22 3.07 1nvjE1 ASP 26 H -0.06 0.12 0.21 -0.55 8.40 8.11 1nvjE1 ASP 26 HA -0.05 0.18 0.38 -0.75 4.63 4.39 1nvjE1 ASP 26 HB2 -0.04 -0.08 0.11 -0.04 2.71 2.65 1nvjE1 ASP 26 HB3 -0.03 0.02 -0.00 -0.04 2.70 2.64 1nvjE1 GLU 27 H -0.06 0.01 -0.22 -0.55 8.60 7.78 1nvjE1 GLU 27 HA -0.05 0.08 0.37 -0.75 4.29 3.94 1nvjE1 GLU 27 HB2 -0.05 0.02 0.02 -0.04 2.09 2.04 1nvjE1 GLU 27 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 1nvjE1 GLU 27 HG2 -0.08 -0.05 -0.12 -0.04 2.34 2.05 1nvjE1 GLU 27 HG3 -0.06 0.05 -0.09 -0.04 2.34 2.20 1nvjE1 ASP 28 H -0.09 0.19 -0.54 -0.55 8.40 7.42 1nvjE1 ASP 28 HA -0.09 -0.01 0.53 -0.75 4.63 4.31 1nvjE1 ASP 28 HB2 -0.13 0.24 0.14 -0.04 2.71 2.91 1nvjE1 ASP 28 HB3 -0.12 0.01 0.08 -0.04 2.70 2.63 1nvjE1 GLY 29 H -0.09 0.25 0.08 -0.55 8.43 8.12 1nvjE1 GLY 29 HA2 -0.05 0.12 0.17 -0.51 4.01 3.74 1nvjE1 GLY 29 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.72 1nvjE1 ALA 30 H -0.07 0.41 -0.08 -0.55 8.40 8.11 1nvjE1 ALA 30 HA -0.04 0.14 0.81 -0.75 4.34 4.50 1nvjE1 ALA 30 HB3 -0.06 -0.02 -0.25 -0.04 1.41 1.04 1nvjE1 VAL 31 H -0.05 0.23 0.11 -0.55 8.24 7.98 1nvjE1 VAL 31 HA -0.08 0.31 1.09 -0.75 4.13 4.70 1nvjE1 VAL 31 HB 0.11 -0.06 0.03 -0.04 2.12 2.15 1nvjE1 VAL 31 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 1nvjE1 VAL 31 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 1nvjE1 VAL 32 H -0.12 0.77 0.33 -0.55 8.24 8.67 1nvjE1 VAL 32 HA -0.17 0.12 0.90 -0.75 4.13 4.23 1nvjE1 VAL 32 HB -0.24 0.04 -0.02 -0.04 2.12 1.85 1nvjE1 VAL 32 HG13 -0.17 0.00 -0.20 -0.04 0.97 0.56 1nvjE1 VAL 32 HG23 -0.82 -0.03 -0.28 -0.04 0.95 -0.21 1nvjE1 THR 33 H -0.00 0.19 0.19 -0.55 8.28 8.10 1nvjE1 THR 33 HA -0.15 0.42 1.16 -0.75 4.39 5.06 1nvjE1 THR 33 HB -0.01 0.02 0.03 -0.04 4.32 4.33 1nvjE1 THR 33 HG23 0.24 0.00 -0.20 -0.04 1.22 1.22 1nvjE1 PHE 34 H -0.16 0.71 0.38 -0.55 8.34 8.71 1nvjE1 PHE 34 HA -0.00 0.15 0.87 -0.75 4.62 4.89 1nvjE1 PHE 34 HB2 -0.04 0.03 -0.06 -0.04 3.15 3.04 1nvjE1 PHE 34 HB3 -0.10 -0.03 0.10 -0.04 3.06 3.00 1nvjE1 PHE 34 HD2 -0.00 -0.02 -0.13 -0.04 7.28 7.09 1nvjE1 PHE 34 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1nvjE1 PHE 34 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1nvjE1 THR 35 H -0.62 0.25 0.14 -0.55 8.28 7.51 1nvjE1 THR 35 HA -0.10 0.40 1.09 -0.75 4.39 5.03 1nvjE1 THR 35 HB -0.10 -0.02 0.11 -0.04 4.32 4.28 1nvjE1 THR 35 HG23 0.17 0.01 -0.10 -0.04 1.22 1.26 1nvjE1 GLY 36 H -0.09 0.59 0.30 -0.55 8.43 8.68 1nvjE1 GLY 36 HA2 -0.19 0.14 0.92 -0.51 4.01 4.36 1nvjE1 GLY 36 HA3 0.10 0.05 0.31 -0.51 4.01 3.95 1nvjE1 LYS 37 H -0.02 0.17 0.15 -0.55 8.42 8.16 1nvjE1 LYS 37 HA -0.02 0.23 0.89 -0.75 4.32 4.67 1nvjE1 LYS 37 HB2 -0.01 -0.05 -0.03 -0.04 1.87 1.74 1nvjE1 LYS 37 HB3 -0.01 0.04 -0.12 -0.04 1.79 1.66 1nvjE1 LYS 37 HG2 -0.03 0.11 -0.52 -0.04 1.46 0.98 1nvjE1 LYS 37 HG3 -0.04 -0.11 -0.35 -0.04 1.46 0.92 1nvjE1 LYS 37 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.48 1nvjE1 LYS 37 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1nvjE1 LYS 37 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1nvjE1 LYS 37 HE3 -0.03 0.09 -0.02 -0.04 2.99 2.98 1nvjE1 VAL 38 H -0.01 0.50 0.19 -0.55 8.24 8.37 1nvjE1 VAL 38 HA -0.01 0.07 0.65 -0.75 4.13 4.09 1nvjE1 VAL 38 HB 0.01 -0.08 -0.00 -0.04 2.12 2.01 1nvjE1 VAL 38 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 1nvjE1 VAL 38 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.78 1nvjE1 ARG 39 H 0.01 0.16 0.13 -0.55 8.46 8.21 1nvjE1 ARG 39 HA 0.02 0.02 0.42 -0.75 4.34 4.04 1nvjE1 ARG 39 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1nvjE1 ARG 39 HB3 0.02 0.02 -0.00 -0.04 1.80 1.79 1nvjE1 ARG 39 HG2 0.03 0.06 0.09 -0.04 1.67 1.81 1nvjE1 ARG 39 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 1nvjE1 ARG 39 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 1nvjE1 ARG 39 HD3 0.03 0.02 -0.13 -0.04 3.22 3.09 1nvjE1 ASN 40 H 0.02 0.20 0.13 -0.55 8.53 8.33 1nvjE1 ASN 40 HA 0.02 0.04 0.05 -0.75 4.76 4.11 1nvjE1 ASN 40 HB2 0.03 0.13 0.37 -0.04 2.88 3.36 1nvjE1 ASN 40 HB3 0.03 -0.01 0.22 -0.04 2.79 2.98 1nvjE1 ASN 40 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 1nvjE1 ASN 40 HD22 0.02 0.02 -0.19 -0.04 7.74 7.55 1nvjE1 ASN 48 HA 0.01 -0.11 0.20 -0.75 4.76 4.11 1nvjE1 ASN 48 HB2 -0.09 0.03 0.06 -0.04 2.88 2.83 1nvjE1 ASN 48 HB3 -0.03 -0.06 0.08 -0.04 2.79 2.75 1nvjE1 ASN 48 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1nvjE1 ASN 48 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1nvjE1 ALA 49 H -0.35 -0.01 0.05 -0.55 8.40 7.54 1nvjE1 ALA 49 HA -0.51 0.20 0.79 -0.75 4.34 4.06 1nvjE1 ALA 49 HB3 -1.84 -0.04 0.05 -0.04 1.41 -0.46 1nvjE1 LEU 50 H -0.53 0.27 0.23 -0.55 8.37 7.79 1nvjE1 LEU 50 HA -0.21 0.10 0.72 -0.75 4.35 4.20 1nvjE1 LEU 50 HB2 -0.15 0.06 -0.01 -0.04 1.64 1.50 1nvjE1 LEU 50 HB3 -0.19 0.13 0.08 -0.04 1.64 1.62 1nvjE1 LEU 50 HG -0.15 -0.01 -0.43 -0.04 1.64 1.02 1nvjE1 LEU 50 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1nvjE1 LEU 50 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1nvjE1 THR 51 H -0.20 0.23 0.09 -0.55 8.28 7.85 1nvjE1 THR 51 HA -0.16 0.39 0.89 -0.75 4.39 4.75 1nvjE1 THR 51 HB -0.19 0.01 0.10 -0.04 4.32 4.20 1nvjE1 THR 51 HG23 -0.13 -0.02 -0.21 -0.04 1.22 0.81 1nvjE1 LEU 52 H -0.10 0.51 0.17 -0.55 8.37 8.40 1nvjE1 LEU 52 HA -0.14 0.24 0.92 -0.75 4.35 4.61 1nvjE1 LEU 52 HB2 -0.06 0.03 0.12 -0.04 1.64 1.68 1nvjE1 LEU 52 HB3 -0.02 0.03 0.01 -0.04 1.64 1.61 1nvjE1 LEU 52 HG -0.10 -0.03 -0.14 -0.04 1.64 1.33 1nvjE1 LEU 52 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 1nvjE1 LEU 52 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.72 1nvjE1 GLU 53 H -0.10 0.62 0.39 -0.55 8.60 8.96 1nvjE1 GLU 53 HA 0.18 0.10 0.93 -0.75 4.29 4.75 1nvjE1 GLU 53 HB2 -0.20 0.05 0.01 -0.04 2.09 1.91 1nvjE1 GLU 53 HB3 0.45 0.04 0.01 -0.04 1.99 2.45 1nvjE1 GLU 53 HG2 0.20 -0.03 0.12 -0.04 2.34 2.59 1nvjE1 GLU 53 HG3 0.04 0.01 -0.12 -0.04 2.34 2.24 1nvjE1 HIS 54 H 0.51 0.20 0.19 -0.55 8.41 8.77 1nvjE1 HIS 54 HA 0.14 0.23 0.88 -0.75 4.63 5.13 1nvjE1 HIS 54 HB2 -0.13 0.05 0.04 -0.04 3.26 3.18 1nvjE1 HIS 54 HB3 0.24 0.04 -0.22 -0.04 3.20 3.22 1nvjE1 HIS 54 HD2 0.13 -0.03 0.08 -0.04 6.97 7.11 1nvjE1 HIS 54 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.65 1nvjE1 TYR 55 H 0.04 0.26 0.10 -0.55 8.29 8.14 1nvjE1 TYR 55 HA -0.17 0.22 0.82 -0.75 4.56 4.67 1nvjE1 TYR 55 HB2 -0.11 0.08 0.05 -0.04 3.06 3.05 1nvjE1 TYR 55 HB3 -0.14 -0.11 0.19 -0.04 2.98 2.88 1nvjE1 TYR 55 HD2 -0.11 0.04 0.06 -0.04 7.15 7.09 1nvjE1 TYR 55 HE2 -0.08 0.01 0.01 -0.04 6.85 6.75 1nvjE1 PRO 56 HA -0.39 -0.02 0.29 -0.51 4.44 3.81 1nvjE1 PRO 56 HB2 -0.12 0.04 0.07 -0.04 2.28 2.22 1nvjE1 PRO 56 HB3 -0.08 0.04 0.08 -0.04 2.02 2.03 1nvjE1 PRO 56 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1nvjE1 PRO 56 HG3 -0.15 0.05 0.08 -0.04 2.03 1.97 1nvjE1 PRO 56 HD2 0.11 0.08 0.22 -0.04 3.68 4.05 1nvjE1 PRO 56 HD3 -0.11 0.47 0.32 -0.04 3.65 4.29 1nvjE1 GLY 57 H -0.10 0.13 0.14 -0.55 8.43 8.05 1nvjE1 GLY 57 HA2 -0.10 0.03 0.44 -0.51 4.01 3.87 1nvjE1 GLY 57 HA3 -0.20 0.21 0.75 -0.51 4.01 4.26 1nvjE1 MET 58 H -0.45 0.44 -0.44 -0.55 8.47 7.47 1nvjE1 MET 58 HA -0.17 0.06 0.35 -0.75 4.52 4.00 1nvjE1 MET 58 HB2 -0.42 0.08 0.10 -0.04 2.15 1.86 1nvjE1 MET 58 HB3 -0.06 0.03 -0.01 -0.04 2.03 1.94 1nvjE1 MET 58 HG2 -0.65 0.03 0.02 -0.04 2.63 1.98 1nvjE1 MET 58 HG3 -0.07 0.03 0.01 -0.04 2.56 2.50 1nvjE1 MET 58 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.04 1nvjE1 THR 59 H -0.15 0.44 0.04 -0.55 8.28 8.06 1nvjE1 THR 59 HA -0.16 0.13 0.41 -0.75 4.39 4.02 1nvjE1 THR 59 HB -0.48 0.21 0.19 -0.04 4.32 4.21 1nvjE1 THR 59 HG23 -0.16 0.04 0.14 -0.04 1.22 1.20 1nvjE1 GLU 60 H -0.06 0.07 -0.34 -0.55 8.60 7.72 1nvjE1 GLU 60 HA -0.01 0.08 0.42 -0.75 4.29 4.03 1nvjE1 GLU 60 HB2 -0.03 0.13 0.09 -0.04 2.09 2.24 1nvjE1 GLU 60 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 1nvjE1 GLU 60 HG2 0.02 0.06 0.01 -0.04 2.34 2.40 1nvjE1 GLU 60 HG3 0.04 0.02 -0.05 -0.04 2.34 2.31 1nvjE1 LYS 61 H -0.07 0.39 -0.15 -0.55 8.42 8.04 1nvjE1 LYS 61 HA -0.03 0.04 0.48 -0.75 4.32 4.05 1nvjE1 LYS 61 HB2 -0.07 0.11 0.21 -0.04 1.87 2.08 1nvjE1 LYS 61 HB3 -0.05 0.01 -0.03 -0.04 1.79 1.68 1nvjE1 LYS 61 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.43 1nvjE1 LYS 61 HG3 -0.05 0.00 0.04 -0.04 1.46 1.42 1nvjE1 LYS 61 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 1nvjE1 LYS 61 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1nvjE1 LYS 61 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1nvjE1 LYS 61 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 1nvjE1 ALA 62 H -0.08 0.46 -0.16 -0.55 8.40 8.08 1nvjE1 ALA 62 HA -0.07 0.03 0.46 -0.75 4.34 4.01 1nvjE1 ALA 62 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 1nvjE1 LEU 63 H -0.06 0.53 -0.16 -0.55 8.37 8.14 1nvjE1 LEU 63 HA -0.06 0.04 0.47 -0.75 4.35 4.04 1nvjE1 LEU 63 HB2 -0.00 0.07 0.15 -0.04 1.64 1.81 1nvjE1 LEU 63 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1nvjE1 LEU 63 HG -0.05 0.19 0.05 -0.04 1.64 1.79 1nvjE1 LEU 63 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 1nvjE1 LEU 63 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1nvjE1 ALA 64 H -0.02 0.46 -0.20 -0.55 8.40 8.11 1nvjE1 ALA 64 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1nvjE1 ALA 64 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1nvjE1 GLU 65 H -0.02 0.39 -0.34 -0.55 8.60 8.08 1nvjE1 GLU 65 HA 0.05 0.03 0.56 -0.75 4.29 4.18 1nvjE1 GLU 65 HB2 -0.03 0.14 0.19 -0.04 2.09 2.35 1nvjE1 GLU 65 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.94 1nvjE1 GLU 65 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 1nvjE1 GLU 65 HG3 0.00 0.15 0.04 -0.04 2.34 2.48 1nvjE1 ILE 66 H -0.08 0.47 -0.13 -0.55 8.25 7.96 1nvjE1 ILE 66 HA 0.09 0.02 0.46 -0.75 4.18 4.00 1nvjE1 ILE 66 HB -0.08 0.16 0.18 -0.04 1.89 2.10 1nvjE1 ILE 66 HG12 -1.27 -0.06 -0.08 -0.04 1.49 0.04 1nvjE1 ILE 66 HG13 -0.54 0.10 0.05 -0.04 1.21 0.78 1nvjE1 ILE 66 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1nvjE1 ILE 66 HD13 -0.24 -0.01 -0.08 -0.04 0.88 0.50 1nvjE1 VAL 67 H 0.07 0.45 -0.19 -0.55 8.24 8.01 1nvjE1 VAL 67 HA 0.18 0.00 0.30 -0.75 4.13 3.86 1nvjE1 VAL 67 HB 0.08 0.08 0.11 -0.04 2.12 2.35 1nvjE1 VAL 67 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 1nvjE1 VAL 67 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 1nvjE1 ASP 68 H 0.10 0.47 -0.26 -0.55 8.40 8.16 1nvjE1 ASP 68 HA 0.08 0.02 0.37 -0.75 4.63 4.34 1nvjE1 ASP 68 HB2 0.06 0.15 0.19 -0.04 2.71 3.07 1nvjE1 ASP 68 HB3 0.09 0.09 0.18 -0.04 2.70 3.02 1nvjE1 GLU 69 H 0.20 0.53 -0.22 -0.55 8.60 8.56 1nvjE1 GLU 69 HA 0.06 -0.01 0.40 -0.75 4.29 3.99 1nvjE1 GLU 69 HB2 0.22 -0.01 0.11 -0.04 2.09 2.36 1nvjE1 GLU 69 HB3 0.45 0.15 0.17 -0.04 1.99 2.72 1nvjE1 GLU 69 HG2 0.17 -0.03 -0.01 -0.04 2.34 2.43 1nvjE1 GLU 69 HG3 0.08 0.00 -0.17 -0.04 2.34 2.21 1nvjE1 ALA 70 H 0.35 0.53 -0.14 -0.55 8.40 8.59 1nvjE1 ALA 70 HA 0.23 -0.03 0.47 -0.75 4.34 4.26 1nvjE1 ALA 70 HB3 0.48 0.01 0.08 -0.04 1.41 1.95 1nvjE1 ARG 71 H 0.15 0.61 -0.10 -0.55 8.46 8.57 1nvjE1 ARG 71 HA 0.14 0.11 0.55 -0.75 4.34 4.39 1nvjE1 ARG 71 HB2 0.07 0.10 0.14 -0.04 1.90 2.17 1nvjE1 ARG 71 HB3 0.06 -0.05 0.07 -0.04 1.80 1.85 1nvjE1 ARG 71 HG2 0.10 -0.03 0.03 -0.04 1.67 1.73 1nvjE1 ARG 71 HG3 0.11 0.16 0.01 -0.04 1.67 1.92 1nvjE1 ARG 71 HD2 0.07 -0.07 -0.05 -0.04 3.22 3.13 1nvjE1 ARG 71 HD3 0.06 0.02 0.00 -0.04 3.22 3.26 1nvjE1 ASN 72 H 0.02 0.46 -0.12 -0.55 8.53 8.35 1nvjE1 ASN 72 HA -0.04 -0.02 0.48 -0.75 4.76 4.42 1nvjE1 ASN 72 HB2 -0.10 0.24 0.15 -0.04 2.88 3.13 1nvjE1 ASN 72 HB3 -0.10 -0.10 -0.01 -0.04 2.79 2.54 1nvjE1 ASN 72 HD21 0.01 -0.07 -0.07 -0.04 7.03 6.86 1nvjE1 ASN 72 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1nvjE1 ARG 73 H -0.20 0.33 -0.40 -0.55 8.46 7.65 1nvjE1 ARG 73 HA -0.48 0.03 0.58 -0.75 4.34 3.71 1nvjE1 ARG 73 HB2 -1.09 0.15 0.17 -0.04 1.90 1.09 1nvjE1 ARG 73 HB3 -2.18 -0.13 -0.03 -0.04 1.80 -0.58 1nvjE1 ARG 73 HG2 -0.67 -0.07 -0.02 -0.04 1.67 0.87 1nvjE1 ARG 73 HG3 -0.53 0.16 0.00 -0.04 1.67 1.26 1nvjE1 ARG 73 HD2 -1.47 -0.00 -0.05 -0.04 3.22 1.66 1nvjE1 ARG 73 HD3 -1.10 -0.07 -0.03 -0.04 3.22 1.97 1nvjE1 TRP 74 H 0.08 0.54 0.11 -0.55 7.97 8.15 1nvjE1 TRP 74 HA -0.01 0.14 0.92 -0.75 4.62 4.92 1nvjE1 TRP 74 HB2 -0.00 0.07 -0.02 -0.04 3.23 3.24 1nvjE1 TRP 74 HB3 0.01 -0.08 -0.11 -0.04 3.23 3.02 1nvjE1 TRP 74 HD1 -0.00 -0.05 -0.01 -0.04 7.22 7.12 1nvjE1 TRP 74 HE1 -0.02 -0.05 -0.07 -0.04 10.20 10.02 1nvjE1 TRP 74 HE3 -0.04 0.16 0.07 -0.04 7.59 7.73 1nvjE1 TRP 74 HZ2 -0.06 -0.03 -0.09 -0.04 7.44 7.21 1nvjE1 TRP 74 HZ3 -0.36 -0.02 -0.01 -0.04 7.13 6.70 1nvjE1 TRP 74 HH2 -0.26 -0.02 -0.07 -0.04 7.19 6.80 1nvjE1 PRO 75 HA 0.09 0.17 0.58 -0.51 4.44 4.78 1nvjE1 PRO 75 HB2 0.11 -0.07 0.18 -0.04 2.28 2.46 1nvjE1 PRO 75 HB3 0.10 0.06 0.14 -0.04 2.02 2.28 1nvjE1 PRO 75 HG2 0.22 -0.14 0.21 -0.04 2.03 2.28 1nvjE1 PRO 75 HG3 0.18 0.02 0.14 -0.04 2.03 2.33 1nvjE1 PRO 75 HD2 0.33 0.02 0.21 -0.04 3.68 4.19 1nvjE1 PRO 75 HD3 0.15 0.20 0.20 -0.04 3.65 4.16 1nvjE1 LEU 76 H 0.09 0.36 0.33 -0.55 8.37 8.61 1nvjE1 LEU 76 HA 0.04 0.18 0.96 -0.75 4.35 4.78 1nvjE1 LEU 76 HB2 0.09 0.03 0.08 -0.04 1.64 1.80 1nvjE1 LEU 76 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 1nvjE1 LEU 76 HG 0.22 0.14 -0.33 -0.04 1.64 1.62 1nvjE1 LEU 76 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.87 1nvjE1 LEU 76 HD23 0.02 -0.02 -0.26 -0.04 0.89 0.60 1nvjE1 GLY 77 H -0.02 0.43 0.04 -0.55 8.43 8.34 1nvjE1 GLY 77 HA2 -0.03 0.13 0.66 -0.51 4.01 4.26 1nvjE1 GLY 77 HA3 -0.07 -0.11 0.34 -0.51 4.01 3.66 1nvjE1 ARG 78 H -0.15 0.05 0.16 -0.55 8.46 7.96 1nvjE1 ARG 78 HA -0.03 0.33 0.62 -0.75 4.34 4.51 1nvjE1 ARG 78 HB2 -0.36 0.14 0.16 -0.04 1.90 1.80 1nvjE1 ARG 78 HB3 -0.46 -0.02 -0.01 -0.04 1.80 1.27 1nvjE1 ARG 78 HG2 -0.37 -0.03 0.09 -0.04 1.67 1.32 1nvjE1 ARG 78 HG3 -0.34 -0.11 0.11 -0.04 1.67 1.29 1nvjE1 ARG 78 HD2 -0.87 0.05 0.05 -0.04 3.22 2.41 1nvjE1 ARG 78 HD3 -2.46 0.01 -0.07 -0.04 3.22 0.65 1nvjE1 VAL 79 H 0.18 0.44 0.38 -0.55 8.24 8.68 1nvjE1 VAL 79 HA 0.07 0.26 0.94 -0.75 4.13 4.64 1nvjE1 VAL 79 HB 0.11 -0.03 0.10 -0.04 2.12 2.26 1nvjE1 VAL 79 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 1nvjE1 VAL 79 HG23 0.06 0.03 -0.18 -0.04 0.95 0.82 1nvjE1 THR 80 H 0.10 0.60 0.36 -0.55 8.28 8.79 1nvjE1 THR 80 HA 0.15 0.23 1.06 -0.75 4.39 5.08 1nvjE1 THR 80 HB 0.28 -0.09 0.14 -0.04 4.32 4.60 1nvjE1 THR 80 HG23 0.20 -0.01 -0.18 -0.04 1.22 1.18 1nvjE1 VAL 81 H 0.06 0.73 0.38 -0.55 8.24 8.86 1nvjE1 VAL 81 HA 0.01 0.32 1.02 -0.75 4.13 4.73 1nvjE1 VAL 81 HB 0.05 -0.06 0.18 -0.04 2.12 2.25 1nvjE1 VAL 81 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.92 1nvjE1 VAL 81 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1nvjE1 ILE 82 H 0.03 0.62 0.33 -0.55 8.25 8.68 1nvjE1 ILE 82 HA 0.05 0.31 1.00 -0.75 4.18 4.79 1nvjE1 ILE 82 HB -0.34 -0.08 0.07 -0.04 1.89 1.50 1nvjE1 ILE 82 HG12 -0.02 0.03 -0.11 -0.04 1.49 1.36 1nvjE1 ILE 82 HG13 0.05 -0.07 -0.46 -0.04 1.21 0.69 1nvjE1 ILE 82 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 1nvjE1 ILE 82 HD13 -0.14 -0.02 -0.13 -0.04 0.88 0.56 1nvjE1 HIS 83 H 0.17 0.51 0.33 -0.55 8.41 8.88 1nvjE1 HIS 83 HA 0.07 0.28 0.95 -0.75 4.63 5.18 1nvjE1 HIS 83 HB2 0.17 -0.07 -0.11 -0.04 3.26 3.21 1nvjE1 HIS 83 HB3 0.30 -0.07 0.02 -0.04 3.20 3.40 1nvjE1 HIS 83 HD2 0.04 -0.06 -0.03 -0.04 6.97 6.87 1nvjE1 HIS 83 HE1 -0.58 -0.03 -0.05 -0.04 7.75 7.04 1nvjE1 ARG 84 H -0.10 0.62 0.32 -0.55 8.46 8.74 1nvjE1 ARG 84 HA 0.10 0.28 0.88 -0.75 4.34 4.85 1nvjE1 ARG 84 HB2 -0.01 -0.08 0.16 -0.04 1.90 1.94 1nvjE1 ARG 84 HB3 0.02 0.13 0.06 -0.04 1.80 1.97 1nvjE1 ARG 84 HG2 0.10 0.21 -0.07 -0.04 1.67 1.87 1nvjE1 ARG 84 HG3 0.25 -0.16 -0.07 -0.04 1.67 1.66 1nvjE1 ARG 84 HD2 -0.14 -0.23 0.06 -0.04 3.22 2.87 1nvjE1 ARG 84 HD3 -0.07 0.11 0.10 -0.04 3.22 3.32 1nvjE1 ILE 85 H 0.04 0.21 -0.04 -0.55 8.25 7.91 1nvjE1 ILE 85 HA 0.03 0.15 0.59 -0.75 4.18 4.20 1nvjE1 ILE 85 HB 0.05 0.06 0.13 -0.04 1.89 2.09 1nvjE1 ILE 85 HG12 -0.05 -0.08 -0.21 -0.04 1.49 1.10 1nvjE1 ILE 85 HG13 -0.01 0.03 -0.28 -0.04 1.21 0.91 1nvjE1 ILE 85 HG23 0.13 -0.01 -0.31 -0.04 0.93 0.69 1nvjE1 ILE 85 HD13 -0.24 -0.01 -0.05 -0.04 0.88 0.53 1nvjE1 GLY 86 H 0.00 0.84 0.35 -0.55 8.43 9.08 1nvjE1 GLY 86 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 1nvjE1 GLY 86 HA3 -0.01 0.07 0.65 -0.51 4.01 4.22 1nvjE1 GLU 87 H -0.03 0.07 0.21 -0.55 8.60 8.31 1nvjE1 GLU 87 HA -0.19 0.17 0.55 -0.75 4.29 4.07 1nvjE1 GLU 87 HB2 -0.04 -0.05 0.13 -0.04 2.09 2.09 1nvjE1 GLU 87 HB3 0.02 0.01 0.12 -0.04 1.99 2.10 1nvjE1 GLU 87 HG2 -0.12 -0.00 -0.09 -0.04 2.34 2.08 1nvjE1 GLU 87 HG3 -0.37 -0.00 0.00 -0.04 2.34 1.93 1nvjE1 LEU 88 H -0.39 0.29 0.30 -0.55 8.37 8.02 1nvjE1 LEU 88 HA -0.00 0.07 0.84 -0.75 4.35 4.50 1nvjE1 LEU 88 HB2 -0.13 -0.00 0.03 -0.04 1.64 1.50 1nvjE1 LEU 88 HB3 -0.06 -0.03 -0.09 -0.04 1.64 1.42 1nvjE1 LEU 88 HG -0.07 0.05 -0.97 -0.04 1.64 0.61 1nvjE1 LEU 88 HD13 -0.07 -0.04 -0.27 -0.04 0.93 0.52 1nvjE1 LEU 88 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 1nvjE1 TRP 89 H 0.28 0.14 0.15 -0.55 7.97 7.99 1nvjE1 TRP 89 HA -0.03 0.18 0.75 -0.75 4.62 4.76 1nvjE1 TRP 89 HB2 -0.04 0.02 0.03 -0.04 3.23 3.20 1nvjE1 TRP 89 HB3 -0.03 0.08 0.09 -0.04 3.23 3.34 1nvjE1 TRP 89 HD1 -0.04 0.03 -0.03 -0.04 7.22 7.14 1nvjE1 TRP 89 HE1 -0.03 0.01 -0.09 -0.04 10.20 10.05 1nvjE1 TRP 89 HE3 -0.02 0.10 -0.06 -0.04 7.59 7.57 1nvjE1 TRP 89 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.33 1nvjE1 TRP 89 HZ3 -0.02 0.08 -0.14 -0.04 7.13 7.01 1nvjE1 TRP 89 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.08 1nvjE1 PRO 90 HA 0.05 0.13 0.37 -0.51 4.44 4.48 1nvjE1 PRO 90 HB2 0.07 0.01 -0.03 -0.04 2.28 2.30 1nvjE1 PRO 90 HB3 0.05 -0.11 -0.05 -0.04 2.02 1.87 1nvjE1 PRO 90 HG2 0.11 0.05 -0.20 -0.04 2.03 1.95 1nvjE1 PRO 90 HG3 0.07 0.14 0.03 -0.04 2.03 2.23 1nvjE1 PRO 90 HD2 0.34 0.08 0.10 -0.04 3.68 4.17 1nvjE1 PRO 90 HD3 0.18 0.20 0.18 -0.04 3.65 4.16 1nvjE1 GLY 91 H 0.02 0.44 0.20 -0.55 8.43 8.54 1nvjE1 GLY 91 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 1nvjE1 GLY 91 HA3 0.00 0.11 0.60 -0.51 4.01 4.22 1nvjE1 ASP 92 H 0.03 0.36 -0.32 -0.55 8.40 7.92 1nvjE1 ASP 92 HA -0.05 0.06 0.54 -0.75 4.63 4.42 1nvjE1 ASP 92 HB2 0.02 0.19 0.12 -0.04 2.71 3.00 1nvjE1 ASP 92 HB3 -0.03 0.05 -0.13 -0.04 2.70 2.55 1nvjE1 GLU 93 H -0.15 0.16 0.18 -0.55 8.60 8.24 1nvjE1 GLU 93 HA -0.03 0.08 0.60 -0.75 4.29 4.19 1nvjE1 GLU 93 HB2 -0.50 0.01 0.15 -0.04 2.09 1.71 1nvjE1 GLU 93 HB3 0.05 -0.00 -0.04 -0.04 1.99 1.95 1nvjE1 GLU 93 HG2 -0.04 0.01 -0.09 -0.04 2.34 2.18 1nvjE1 GLU 93 HG3 -0.10 0.07 0.05 -0.04 2.34 2.32 1nvjE1 ILE 94 H 0.01 0.56 0.40 -0.55 8.25 8.67 1nvjE1 ILE 94 HA 0.01 0.20 0.92 -0.75 4.18 4.55 1nvjE1 ILE 94 HB -0.18 0.01 0.04 -0.04 1.89 1.72 1nvjE1 ILE 94 HG12 -0.04 0.11 -0.06 -0.04 1.49 1.45 1nvjE1 ILE 94 HG13 -0.17 -0.01 -0.20 -0.04 1.21 0.79 1nvjE1 ILE 94 HG23 -0.06 0.04 -0.22 -0.04 0.93 0.65 1nvjE1 ILE 94 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 1nvjE1 VAL 95 H 0.10 0.31 0.25 -0.55 8.24 8.35 1nvjE1 VAL 95 HA -0.14 0.35 1.05 -0.75 4.13 4.64 1nvjE1 VAL 95 HB -0.38 0.06 -0.10 -0.04 2.12 1.65 1nvjE1 VAL 95 HG13 0.11 -0.02 0.04 -0.04 0.97 1.05 1nvjE1 VAL 95 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 1nvjE1 PHE 96 H -0.09 0.73 0.35 -0.55 8.34 8.79 1nvjE1 PHE 96 HA -0.10 0.33 1.04 -0.75 4.62 5.13 1nvjE1 PHE 96 HB2 -0.87 -0.03 -0.09 -0.04 3.15 2.12 1nvjE1 PHE 96 HB3 -0.73 -0.05 0.08 -0.04 3.06 2.32 1nvjE1 PHE 96 HD2 -0.11 -0.02 -0.16 -0.04 7.28 6.95 1nvjE1 PHE 96 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.22 1nvjE1 PHE 96 HZ 0.10 0.02 -0.15 -0.04 7.32 7.24 1nvjE1 VAL 97 H -0.38 0.63 0.36 -0.55 8.24 8.29 1nvjE1 VAL 97 HA -0.24 0.35 1.15 -0.75 4.13 4.63 1nvjE1 VAL 97 HB -0.03 -0.08 0.17 -0.04 2.12 2.15 1nvjE1 VAL 97 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.77 1nvjE1 VAL 97 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.77 1nvjE1 GLY 98 H -0.24 0.80 0.42 -0.55 8.43 8.86 1nvjE1 GLY 98 HA2 -0.24 0.27 1.13 -0.51 4.01 4.66 1nvjE1 GLY 98 HA3 -0.11 -0.05 0.36 -0.51 4.01 3.69 1nvjE1 VAL 99 H -0.09 0.71 0.40 -0.55 8.24 8.71 1nvjE1 VAL 99 HA -0.02 0.21 0.96 -0.75 4.13 4.52 1nvjE1 VAL 99 HB -0.10 -0.01 0.04 -0.04 2.12 2.00 1nvjE1 VAL 99 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 1nvjE1 VAL 99 HG23 -0.02 -0.01 -0.27 -0.04 0.95 0.60 1nvjE1 THR 100 H -0.04 0.37 0.24 -0.55 8.28 8.30 1nvjE1 THR 100 HA -0.09 0.31 1.22 -0.75 4.39 5.09 1nvjE1 THR 100 HB -0.10 0.04 0.12 -0.04 4.32 4.34 1nvjE1 THR 100 HG23 -0.11 0.07 -0.14 -0.04 1.22 1.00 1nvjE1 SER 101 H -0.08 0.67 0.34 -0.55 8.46 8.85 1nvjE1 SER 101 HA -0.03 0.19 0.73 -0.75 4.49 4.62 1nvjE1 SER 101 HB2 -0.03 0.03 -0.32 -0.04 3.95 3.60 1nvjE1 SER 101 HB3 -0.03 0.07 -0.06 -0.04 3.93 3.88 1nvjE1 ALA 102 H -0.09 0.26 0.24 -0.55 8.40 8.26 1nvjE1 ALA 102 HA -0.19 0.10 0.81 -0.75 4.34 4.31 1nvjE1 ALA 102 HB3 -0.42 0.02 0.16 -0.04 1.41 1.12 1nvjE1 HIS 103 H -0.05 0.11 0.02 -0.55 8.41 7.95 1nvjE1 HIS 103 HA 0.01 0.26 0.92 -0.75 4.63 5.07 1nvjE1 HIS 103 HB2 0.03 -0.11 0.08 -0.04 3.26 3.23 1nvjE1 HIS 103 HB3 0.03 0.02 0.11 -0.04 3.20 3.31 1nvjE1 HIS 103 HD2 0.04 0.03 0.09 -0.04 6.97 7.09 1nvjE1 HIS 103 HE1 0.02 0.04 -0.01 -0.04 7.75 7.75 1nvjE1 ARG 104 H 0.10 0.25 0.13 -0.55 8.46 8.39 1nvjE1 ARG 104 HA -0.01 0.12 0.28 -0.75 4.34 3.97 1nvjE1 ARG 104 HB2 0.10 0.05 0.07 -0.04 1.90 2.08 1nvjE1 ARG 104 HB3 0.08 0.08 0.11 -0.04 1.80 2.03 1nvjE1 ARG 104 HG2 0.13 -0.06 0.03 -0.04 1.67 1.73 1nvjE1 ARG 104 HG3 0.29 -0.00 -0.27 -0.04 1.67 1.65 1nvjE1 ARG 104 HD2 0.28 0.02 -0.02 -0.04 3.22 3.46 1nvjE1 ARG 104 HD3 0.13 0.05 0.02 -0.04 3.22 3.37 1nvjE1 SER 105 H 0.12 0.08 -0.22 -0.55 8.46 7.89 1nvjE1 SER 105 HA 0.16 0.11 0.38 -0.75 4.49 4.39 1nvjE1 SER 105 HB2 0.06 0.06 0.06 -0.04 3.95 4.09 1nvjE1 SER 105 HB3 0.08 -0.03 0.08 -0.04 3.93 4.02 1nvjE1 SER 106 H 0.08 0.10 -0.25 -0.55 8.46 7.85 1nvjE1 SER 106 HA -0.22 0.10 0.40 -0.75 4.49 4.01 1nvjE1 SER 106 HB2 0.09 0.03 0.10 -0.04 3.95 4.12 1nvjE1 SER 106 HB3 0.07 0.10 -0.07 -0.04 3.93 3.99 1nvjE1 ALA 107 H -0.07 0.26 -0.34 -0.55 8.40 7.70 1nvjE1 ALA 107 HA -0.18 0.09 0.25 -0.75 4.34 3.74 1nvjE1 ALA 107 HB3 -0.20 0.03 -0.14 -0.04 1.41 1.06 1nvjE1 PHE 108 H -0.05 0.52 -0.10 -0.55 8.34 8.15 1nvjE1 PHE 108 HA -0.09 0.03 0.42 -0.75 4.62 4.22 1nvjE1 PHE 108 HB2 -0.08 0.07 0.15 -0.04 3.15 3.25 1nvjE1 PHE 108 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 1nvjE1 PHE 108 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 1nvjE1 PHE 108 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 1nvjE1 PHE 108 HZ 0.01 0.01 0.01 -0.04 7.32 7.30 1nvjE1 GLU 109 H -0.17 0.48 -0.24 -0.55 8.60 8.13 1nvjE1 GLU 109 HA -0.16 -0.00 0.29 -0.75 4.29 3.67 1nvjE1 GLU 109 HB2 -0.58 0.10 0.13 -0.04 2.09 1.70 1nvjE1 GLU 109 HB3 -0.46 -0.00 -0.03 -0.04 1.99 1.46 1nvjE1 GLU 109 HG2 0.05 -0.03 0.00 -0.04 2.34 2.33 1nvjE1 GLU 109 HG3 -0.03 -0.07 -0.00 -0.04 2.34 2.20 1nvjE1 ALA 110 H -0.82 0.60 -0.18 -0.55 8.40 7.46 1nvjE1 ALA 110 HA -0.88 0.02 0.42 -0.75 4.34 3.15 1nvjE1 ALA 110 HB3 -0.26 0.01 0.02 -0.04 1.41 1.15 1nvjE1 GLY 111 H -0.20 0.62 -0.19 -0.55 8.43 8.11 1nvjE1 GLY 111 HA2 -0.06 -0.01 0.24 -0.51 4.01 3.66 1nvjE1 GLY 111 HA3 -0.08 0.08 0.22 -0.51 4.01 3.71 1nvjE1 GLN 112 H -0.08 0.52 -0.23 -0.55 8.47 8.13 1nvjE1 GLN 112 HA -0.14 0.02 0.46 -0.75 4.36 3.94 1nvjE1 GLN 112 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 1nvjE1 GLN 112 HB3 -0.01 0.07 0.06 -0.04 2.02 2.11 1nvjE1 GLN 112 HG2 -0.02 -0.02 -0.10 -0.04 2.40 2.22 1nvjE1 GLN 112 HG3 -0.11 -0.04 0.04 -0.04 2.39 2.25 1nvjE1 GLN 112 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1nvjE1 GLN 112 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 1nvjE1 PHE 113 H 0.08 0.60 -0.09 -0.55 8.34 8.38 1nvjE1 PHE 113 HA 0.09 -0.03 0.45 -0.75 4.62 4.38 1nvjE1 PHE 113 HB2 0.34 -0.00 0.10 -0.04 3.15 3.55 1nvjE1 PHE 113 HB3 0.12 0.12 0.18 -0.04 3.06 3.44 1nvjE1 PHE 113 HD2 0.28 0.01 -0.06 -0.04 7.28 7.47 1nvjE1 PHE 113 HE2 0.10 0.04 -0.06 -0.04 7.38 7.42 1nvjE1 PHE 113 HZ -0.12 -0.00 -0.06 -0.04 7.32 7.11 1nvjE1 ILE 114 H 0.08 0.64 -0.22 -0.55 8.25 8.20 1nvjE1 ILE 114 HA -0.12 0.00 0.38 -0.75 4.18 3.69 1nvjE1 ILE 114 HB 0.01 0.12 0.09 -0.04 1.89 2.06 1nvjE1 ILE 114 HG12 0.17 -0.06 -0.12 -0.04 1.49 1.44 1nvjE1 ILE 114 HG13 0.29 0.08 -0.02 -0.04 1.21 1.52 1nvjE1 ILE 114 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1nvjE1 ILE 114 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.79 1nvjE1 MET 115 H -0.10 0.48 -0.11 -0.55 8.47 8.19 1nvjE1 MET 115 HA -0.06 0.00 0.46 -0.75 4.52 4.16 1nvjE1 MET 115 HB2 -0.26 0.14 0.17 -0.04 2.15 2.15 1nvjE1 MET 115 HB3 -0.26 -0.05 -0.02 -0.04 2.03 1.65 1nvjE1 MET 115 HG2 -0.23 0.15 0.05 -0.04 2.63 2.56 1nvjE1 MET 115 HG3 -1.00 -0.05 -0.03 -0.04 2.56 1.43 1nvjE1 MET 115 HE3 0.07 -0.01 -0.04 -0.04 2.10 2.08 1nvjE1 ASP 116 H -0.11 0.61 -0.17 -0.55 8.40 8.19 1nvjE1 ASP 116 HA -0.04 0.01 0.37 -0.75 4.63 4.22 1nvjE1 ASP 116 HB2 -0.07 0.11 0.17 -0.04 2.71 2.88 1nvjE1 ASP 116 HB3 -0.01 -0.06 -0.02 -0.04 2.70 2.57 1nvjE1 TYR 117 H -0.21 0.62 -0.11 -0.55 8.29 8.05 1nvjE1 TYR 117 HA -0.15 -0.00 0.38 -0.75 4.56 4.04 1nvjE1 TYR 117 HB2 -0.94 0.05 0.11 -0.04 3.06 2.24 1nvjE1 TYR 117 HB3 -0.48 0.07 0.13 -0.04 2.98 2.66 1nvjE1 TYR 117 HD2 -0.05 -0.02 0.08 -0.04 7.15 7.12 1nvjE1 TYR 117 HE2 0.09 0.02 -0.03 -0.04 6.85 6.89 1nvjE1 LEU 118 H -0.07 0.64 -0.08 -0.55 8.37 8.32 1nvjE1 LEU 118 HA -0.08 -0.01 0.45 -0.75 4.35 3.95 1nvjE1 LEU 118 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 1nvjE1 LEU 118 HB3 0.01 0.15 0.16 -0.04 1.64 1.91 1nvjE1 LEU 118 HG 0.10 0.01 -0.23 -0.04 1.64 1.48 1nvjE1 LEU 118 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.98 1nvjE1 LEU 118 HD23 0.19 -0.02 -0.06 -0.04 0.89 0.97 1nvjE1 LYS 119 H 0.01 0.37 -0.45 -0.55 8.42 7.79 1nvjE1 LYS 119 HA 0.06 0.02 0.32 -0.75 4.32 3.96 1nvjE1 LYS 119 HB2 0.02 0.12 0.14 -0.04 1.87 2.11 1nvjE1 LYS 119 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 1nvjE1 LYS 119 HG2 0.04 -0.08 -0.04 -0.04 1.46 1.35 1nvjE1 LYS 119 HG3 0.00 0.12 0.03 -0.04 1.46 1.57 1nvjE1 LYS 119 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1nvjE1 LYS 119 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1nvjE1 LYS 119 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.94 1nvjE1 LYS 119 HE3 0.06 0.01 -0.05 -0.04 2.99 2.97 1nvjE1 THR 120 H 0.07 0.38 -0.02 -0.55 8.28 8.16 1nvjE1 THR 120 HA 0.06 0.05 0.52 -0.75 4.39 4.26 1nvjE1 THR 120 HB 0.07 -0.05 0.08 -0.04 4.32 4.37 1nvjE1 THR 120 HG23 0.06 0.04 0.08 -0.04 1.22 1.36 1nvjE1 ARG 121 H 0.09 0.54 -0.09 -0.55 8.46 8.45 1nvjE1 ARG 121 HA 0.06 -0.01 0.45 -0.75 4.34 4.07 1nvjE1 ARG 121 HB2 -0.12 0.03 0.12 -0.04 1.90 1.89 1nvjE1 ARG 121 HB3 -0.10 0.06 0.09 -0.04 1.80 1.80 1nvjE1 ARG 121 HG2 -0.19 -0.05 -0.03 -0.04 1.67 1.35 1nvjE1 ARG 121 HG3 -0.05 -0.02 -0.04 -0.04 1.67 1.52 1nvjE1 ARG 121 HD2 0.05 0.01 0.02 -0.04 3.22 3.27 1nvjE1 ARG 121 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1nvjE1 ALA 122 H 0.05 0.33 -0.38 -0.55 8.40 7.85 1nvjE1 ALA 122 HA 0.13 0.00 0.30 -0.75 4.34 4.02 1nvjE1 ALA 122 HB3 0.08 0.05 0.03 -0.04 1.41 1.53 1nvjE1 PRO 123 HA -0.05 0.19 0.53 -0.51 4.44 4.61 1nvjE1 PRO 123 HB2 -0.29 -0.15 0.22 -0.04 2.28 2.02 1nvjE1 PRO 123 HB3 -0.11 0.04 0.03 -0.04 2.02 1.93 1nvjE1 PRO 123 HG2 -0.24 -0.02 -0.03 -0.04 2.03 1.70 1nvjE1 PRO 123 HG3 -0.11 0.01 -0.05 -0.04 2.03 1.84 1nvjE1 PRO 123 HD2 0.18 0.07 0.01 -0.04 3.68 3.89 1nvjE1 PRO 123 HD3 0.01 0.18 -0.10 -0.04 3.65 3.69 1nvjE1 PHE 124 H 0.21 0.27 -0.68 -0.55 8.34 7.59 1nvjE1 PHE 124 HA 0.14 0.07 0.74 -0.75 4.62 4.82 1nvjE1 PHE 124 HB2 0.01 -0.02 -0.03 -0.04 3.15 3.06 1nvjE1 PHE 124 HB3 0.04 0.01 0.21 -0.04 3.06 3.29 1nvjE1 PHE 124 HD2 -0.05 -0.01 -0.26 -0.04 7.28 6.93 1nvjE1 PHE 124 HE2 -0.23 -0.03 -0.18 -0.04 7.38 6.89 1nvjE1 PHE 124 HZ -0.34 -0.04 -0.13 -0.04 7.32 6.77 1nvjE1 TRP 125 H 0.33 0.46 0.33 -0.55 7.97 8.55 1nvjE1 TRP 125 HA 0.06 0.09 0.36 -0.75 4.62 4.38 1nvjE1 TRP 125 HB2 0.01 -0.01 0.17 -0.04 3.23 3.37 1nvjE1 TRP 125 HB3 0.02 0.09 -0.26 -0.04 3.23 3.04 1nvjE1 TRP 125 HD1 0.06 -0.02 -0.34 -0.04 7.22 6.87 1nvjE1 TRP 125 HE1 0.02 -0.01 -0.10 -0.04 10.20 10.07 1nvjE1 TRP 125 HE3 -0.00 -0.01 0.02 -0.04 7.59 7.56 1nvjE1 TRP 125 HZ2 -0.00 -0.00 -0.05 -0.04 7.44 7.35 1nvjE1 TRP 125 HZ3 -0.01 0.02 -0.00 -0.04 7.13 7.10 1nvjE1 TRP 125 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1nvjE1 LYS 126 H 0.06 0.14 0.07 -0.55 8.42 8.13 1nvjE1 LYS 126 HA -0.50 0.34 0.83 -0.75 4.32 4.25 1nvjE1 LYS 126 HB2 -0.07 -0.02 -0.09 -0.04 1.87 1.66 1nvjE1 LYS 126 HB3 -0.11 0.01 0.08 -0.04 1.79 1.72 1nvjE1 LYS 126 HG2 -0.20 0.17 0.04 -0.04 1.46 1.42 1nvjE1 LYS 126 HG3 -0.10 -0.00 -0.06 -0.04 1.46 1.26 1nvjE1 LYS 126 HD2 -0.16 -0.01 0.06 -0.04 1.69 1.54 1nvjE1 LYS 126 HD3 -0.14 -0.03 0.04 -0.04 1.68 1.51 1nvjE1 LYS 126 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1nvjE1 LYS 126 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.90