============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 26 0.840 12.133 12.895 10.061 -99.200 -91.000 TYR 31 0.840 20.229 21.393 11.006 -99.200 -91.000 TRP 35 1.040 24.434 6.726 3.788 -99.200 -91.000 TRP6 35 1.020 22.951 4.920 3.477 -99.200 -91.000 PHE 36 1.000 26.782 7.310 12.192 -99.200 -91.000 TYR 58 0.840 29.661 18.329 7.278 -99.200 -91.000 TYR 59 0.840 31.906 12.972 1.309 -99.200 -91.000 PHE 67 1.000 32.536 4.944 0.482 -99.200 -91.000 TYR 79 0.840 19.441 8.883 -4.473 -99.200 -91.000 TYR 93 0.840 28.835 0.510 4.152 -99.200 -91.000 TYR 94 0.840 23.926 -0.595 11.164 -99.200 -91.000 TYR 102 0.840 21.204 20.543 15.697 -99.200 -91.000 TYR 105 0.840 25.904 25.857 9.007 -99.200 -91.000 TYR 106 0.840 25.001 19.653 14.411 -99.200 -91.000 HIS 110 0.900 31.005 18.529 16.701 -99.200 -91.000 TYR 117 0.840 25.478 14.505 21.622 -99.200 -91.000 TYR 119 0.840 23.912 11.940 12.482 -99.200 -91.000 TRP 122 1.040 20.862 5.394 14.598 -99.200 -91.000 TRP6 122 1.020 23.073 4.799 14.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jtoA1 VAL 2 HA -0.17 0.04 0.29 -0.75 4.13 3.53 1jtoA1 VAL 2 HB -0.51 0.02 -0.04 -0.04 2.12 1.54 1jtoA1 VAL 2 HG13 -0.68 0.07 0.03 -0.04 0.97 0.34 1jtoA1 VAL 2 HG23 -0.13 -0.05 -0.21 -0.04 0.95 0.53 1jtoA1 GLN 3 H -0.03 0.60 0.28 -0.55 8.47 8.77 1jtoA1 GLN 3 HA 0.02 0.17 0.85 -0.75 4.36 4.64 1jtoA1 GLN 3 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 1jtoA1 GLN 3 HB3 -0.00 0.06 -0.19 -0.04 2.02 1.84 1jtoA1 GLN 3 HG2 0.02 -0.08 0.07 -0.04 2.40 2.37 1jtoA1 GLN 3 HG3 0.02 -0.01 -0.15 -0.04 2.39 2.21 1jtoA1 GLN 3 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.85 1jtoA1 GLN 3 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 1jtoA1 LEU 4 H 0.04 0.25 0.12 -0.55 8.37 8.24 1jtoA1 LEU 4 HA 0.03 0.22 0.86 -0.75 4.35 4.71 1jtoA1 LEU 4 HB2 0.03 0.01 -0.12 -0.04 1.64 1.52 1jtoA1 LEU 4 HB3 -0.04 -0.04 -0.20 -0.04 1.64 1.32 1jtoA1 LEU 4 HG 0.05 0.01 -0.39 -0.04 1.64 1.27 1jtoA1 LEU 4 HD13 -0.08 -0.04 -0.36 -0.04 0.93 0.41 1jtoA1 LEU 4 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 1jtoA1 GLN 5 H 0.02 0.66 0.20 -0.55 8.47 8.80 1jtoA1 GLN 5 HA 0.05 0.14 0.99 -0.75 4.36 4.78 1jtoA1 GLN 5 HB2 0.03 0.03 0.01 -0.04 2.15 2.17 1jtoA1 GLN 5 HB3 0.03 -0.04 0.23 -0.04 2.02 2.20 1jtoA1 GLN 5 HG2 0.04 -0.02 -0.02 -0.04 2.40 2.35 1jtoA1 GLN 5 HG3 0.05 0.03 -0.18 -0.04 2.39 2.25 1jtoA1 GLN 5 HE21 0.05 -0.03 0.09 -0.04 6.97 7.03 1jtoA1 GLN 5 HE22 0.05 0.15 0.04 -0.04 7.69 7.90 1jtoA1 ALA 6 H 0.07 0.20 0.21 -0.55 8.40 8.34 1jtoA1 ALA 6 HA 0.15 0.27 1.16 -0.75 4.34 5.17 1jtoA1 ALA 6 HB3 0.19 0.01 0.07 -0.04 1.41 1.64 1jtoA1 SER 7 H 0.19 0.54 0.41 -0.55 8.46 9.05 1jtoA1 SER 7 HA 0.08 0.18 0.70 -0.75 4.49 4.69 1jtoA1 SER 7 HB2 0.05 -0.04 0.14 -0.04 3.95 4.06 1jtoA1 SER 7 HB3 0.07 0.07 -0.15 -0.04 3.93 3.87 1jtoA1 GLY 8 H 0.03 0.17 0.24 -0.55 8.43 8.32 1jtoA1 GLY 8 HA2 -0.01 0.02 0.40 -0.51 4.01 3.91 1jtoA1 GLY 8 HA3 -0.03 0.19 1.02 -0.51 4.01 4.69 1jtoA1 GLY 9 H -0.11 0.05 0.05 -0.55 8.43 7.87 1jtoA1 GLY 9 HA2 -0.14 -0.06 0.31 -0.51 4.01 3.61 1jtoA1 GLY 9 HA3 -0.08 0.14 0.27 -0.51 4.01 3.83 1jtoA1 GLY 10 H -0.06 0.25 0.31 -0.55 8.43 8.37 1jtoA1 GLY 10 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 1jtoA1 GLY 10 HA3 -0.03 0.09 0.66 -0.51 4.01 4.22 1jtoA1 SER 11 H -0.02 0.20 0.18 -0.55 8.46 8.28 1jtoA1 SER 11 HA -0.02 0.29 1.07 -0.75 4.49 5.08 1jtoA1 SER 11 HB2 -0.01 0.00 0.05 -0.04 3.95 3.96 1jtoA1 SER 11 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 1jtoA1 VAL 12 H -0.02 0.62 0.38 -0.55 8.24 8.67 1jtoA1 VAL 12 HA -0.02 0.09 0.61 -0.75 4.13 4.06 1jtoA1 VAL 12 HB -0.05 0.09 -0.26 -0.04 2.12 1.86 1jtoA1 VAL 12 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.51 1jtoA1 VAL 12 HG23 -0.03 0.06 -0.04 -0.04 0.95 0.89 1jtoA1 GLN 13 H -0.02 0.14 0.14 -0.55 8.47 8.18 1jtoA1 GLN 13 HA -0.00 0.10 0.69 -0.75 4.36 4.39 1jtoA1 GLN 13 HB2 -0.01 -0.07 0.08 -0.04 2.15 2.11 1jtoA1 GLN 13 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1jtoA1 GLN 13 HG2 -0.00 0.31 -0.13 -0.04 2.40 2.53 1jtoA1 GLN 13 HG3 -0.00 0.02 0.09 -0.04 2.39 2.45 1jtoA1 GLN 13 HE21 -0.00 -0.06 -0.00 -0.04 6.97 6.86 1jtoA1 GLN 13 HE22 -0.00 0.09 -0.01 -0.04 7.69 7.73 1jtoA1 ALA 14 H 0.00 0.74 0.31 -0.55 8.40 8.91 1jtoA1 ALA 14 HA 0.01 0.02 0.22 -0.75 4.34 3.83 1jtoA1 ALA 14 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1jtoA1 GLY 15 H 0.01 0.88 0.23 -0.55 8.43 9.00 1jtoA1 GLY 15 HA2 0.00 -0.07 0.38 -0.51 4.01 3.82 1jtoA1 GLY 15 HA3 -0.00 0.10 0.66 -0.51 4.01 4.26 1jtoA1 GLY 16 H -0.01 0.64 -0.29 -0.55 8.43 8.22 1jtoA1 GLY 16 HA2 -0.02 0.06 0.49 -0.51 4.01 4.03 1jtoA1 GLY 16 HA3 -0.03 -0.00 0.34 -0.51 4.01 3.81 1jtoA1 SER 17 H -0.05 0.19 0.22 -0.55 8.46 8.27 1jtoA1 SER 17 HA -0.08 0.34 0.98 -0.75 4.49 4.98 1jtoA1 SER 17 HB2 -0.06 -0.08 0.05 -0.04 3.95 3.81 1jtoA1 SER 17 HB3 -0.09 0.05 0.05 -0.04 3.93 3.89 1jtoA1 LEU 18 H -0.18 0.57 0.37 -0.55 8.37 8.58 1jtoA1 LEU 18 HA -0.12 0.16 0.75 -0.75 4.35 4.38 1jtoA1 LEU 18 HB2 -0.25 0.00 -0.04 -0.04 1.64 1.32 1jtoA1 LEU 18 HB3 -0.21 -0.06 -0.01 -0.04 1.64 1.31 1jtoA1 LEU 18 HG -0.11 0.00 -0.44 -0.04 1.64 1.05 1jtoA1 LEU 18 HD13 -0.15 -0.02 -0.21 -0.04 0.93 0.50 1jtoA1 LEU 18 HD23 -0.09 0.04 -0.03 -0.04 0.89 0.77 1jtoA1 ARG 19 H -0.14 0.20 0.15 -0.55 8.46 8.12 1jtoA1 ARG 19 HA -0.21 0.40 1.12 -0.75 4.34 4.89 1jtoA1 ARG 19 HB2 -0.12 -0.01 -0.08 -0.04 1.90 1.65 1jtoA1 ARG 19 HB3 -0.09 -0.03 0.09 -0.04 1.80 1.73 1jtoA1 ARG 19 HG2 0.00 0.10 -0.38 -0.04 1.67 1.35 1jtoA1 ARG 19 HG3 -0.07 -0.02 -0.19 -0.04 1.67 1.36 1jtoA1 ARG 19 HD2 -0.13 -0.02 -0.09 -0.04 3.22 2.93 1jtoA1 ARG 19 HD3 -0.23 -0.01 -0.14 -0.04 3.22 2.80 1jtoA1 LEU 20 H -0.34 0.57 0.33 -0.55 8.37 8.38 1jtoA1 LEU 20 HA -0.13 0.24 0.98 -0.75 4.35 4.68 1jtoA1 LEU 20 HB2 -1.07 -0.07 0.07 -0.04 1.64 0.52 1jtoA1 LEU 20 HB3 -0.57 0.09 0.07 -0.04 1.64 1.19 1jtoA1 LEU 20 HG -0.56 -0.05 -0.09 -0.04 1.64 0.91 1jtoA1 LEU 20 HD13 -0.78 0.01 -0.10 -0.04 0.93 0.01 1jtoA1 LEU 20 HD23 -0.22 -0.02 -0.15 -0.04 0.89 0.46 1jtoA1 SER 21 H 0.18 0.59 0.42 -0.55 8.46 9.10 1jtoA1 SER 21 HA 0.24 0.24 0.99 -0.75 4.49 5.20 1jtoA1 SER 21 HB2 0.07 0.01 0.02 -0.04 3.95 4.00 1jtoA1 SER 21 HB3 0.37 -0.01 -0.23 -0.04 3.93 4.03 1jtoA1 CYS 22 H 0.02 0.54 0.34 -0.55 8.50 8.86 1jtoA1 CYS 22 HA 0.07 0.30 0.99 -0.75 4.58 5.19 1jtoA1 CYS 22 HB2 -0.23 -0.00 -0.24 -0.04 2.97 2.46 1jtoA1 CYS 22 HB3 -0.16 -0.07 0.02 -0.04 2.97 2.72 1jtoA1 ALA 23 H 0.00 0.77 0.32 -0.55 8.40 8.94 1jtoA1 ALA 23 HA -0.04 0.24 1.23 -0.75 4.34 5.02 1jtoA1 ALA 23 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1jtoA1 ALA 24 H -0.03 0.54 0.33 -0.55 8.40 8.69 1jtoA1 ALA 24 HA 0.07 0.10 0.71 -0.75 4.34 4.47 1jtoA1 ALA 24 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1jtoA1 SER 25 H 0.10 0.72 0.42 -0.55 8.46 9.15 1jtoA1 SER 25 HA 0.08 0.16 0.94 -0.75 4.49 4.91 1jtoA1 SER 25 HB2 0.03 -0.02 0.06 -0.04 3.95 3.98 1jtoA1 SER 25 HB3 0.02 -0.05 0.04 -0.04 3.93 3.91 1jtoA1 GLY 26 H 0.04 0.16 0.15 -0.55 8.43 8.24 1jtoA1 GLY 26 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1jtoA1 GLY 26 HA3 -0.07 0.13 0.62 -0.51 4.01 4.18 1jtoA1 TYR 27 H 0.14 0.13 -0.02 -0.55 8.29 7.99 1jtoA1 TYR 27 HA -0.01 0.20 0.90 -0.75 4.56 4.90 1jtoA1 TYR 27 HB2 -0.01 0.01 -0.17 -0.04 3.06 2.85 1jtoA1 TYR 27 HB3 -0.01 0.05 -0.51 -0.04 2.98 2.47 1jtoA1 TYR 27 HD2 -0.02 0.05 -0.26 -0.04 7.15 6.88 1jtoA1 TYR 27 HE2 -0.03 -0.05 -0.09 -0.04 6.85 6.64 1jtoA1 THR 28 H 0.11 0.11 0.11 -0.55 8.28 8.05 1jtoA1 THR 28 HA 0.04 0.12 0.63 -0.75 4.39 4.44 1jtoA1 THR 28 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1jtoA1 THR 28 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1jtoA1 ILE 29 H 0.12 0.11 0.16 -0.55 8.25 8.08 1jtoA1 ILE 29 HA 0.04 0.24 0.94 -0.75 4.18 4.65 1jtoA1 ILE 29 HB 0.05 0.00 -0.09 -0.04 1.89 1.81 1jtoA1 ILE 29 HG12 0.03 0.07 -0.21 -0.04 1.49 1.34 1jtoA1 ILE 29 HG13 0.05 -0.12 0.02 -0.04 1.21 1.12 1jtoA1 ILE 29 HG23 0.03 0.01 0.02 -0.04 0.93 0.94 1jtoA1 ILE 29 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1jtoA1 GLY 30 H -0.01 0.14 0.05 -0.55 8.43 8.06 1jtoA1 GLY 30 HA2 -0.07 0.15 0.08 -0.51 4.01 3.66 1jtoA1 GLY 30 HA3 -0.09 0.08 0.55 -0.51 4.01 4.04 1jtoA1 PRO 31 HA -0.25 0.14 0.35 -0.51 4.44 4.17 1jtoA1 PRO 31 HB2 -0.19 0.02 0.02 -0.04 2.28 2.09 1jtoA1 PRO 31 HB3 -0.51 0.01 -0.06 -0.04 2.02 1.42 1jtoA1 PRO 31 HG2 -0.24 -0.04 -0.17 -0.04 2.03 1.54 1jtoA1 PRO 31 HG3 -0.33 0.03 -0.04 -0.04 2.03 1.65 1jtoA1 PRO 31 HD2 -0.39 0.11 0.12 -0.04 3.68 3.47 1jtoA1 PRO 31 HD3 -1.32 0.10 0.15 -0.04 3.65 2.54 1jtoA1 TYR 32 H 0.06 0.56 0.29 -0.55 8.29 8.65 1jtoA1 TYR 32 HA -0.01 0.08 0.66 -0.75 4.56 4.53 1jtoA1 TYR 32 HB2 0.01 0.17 0.14 -0.04 3.06 3.34 1jtoA1 TYR 32 HB3 0.09 -0.04 0.16 -0.04 2.98 3.16 1jtoA1 TYR 32 HD2 0.14 -0.02 -0.03 -0.04 7.15 7.20 1jtoA1 TYR 32 HE2 0.08 0.12 0.03 -0.04 6.85 7.04 1jtoA1 CYS 33 H 0.03 0.25 0.25 -0.55 8.50 8.48 1jtoA1 CYS 33 HA 0.03 0.31 1.14 -0.75 4.58 5.31 1jtoA1 CYS 33 HB2 -0.23 -0.11 0.01 -0.04 2.97 2.60 1jtoA1 CYS 33 HB3 0.09 0.04 -0.05 -0.04 2.97 3.01 1jtoA1 MET 34 H 0.04 0.52 0.32 -0.55 8.47 8.80 1jtoA1 MET 34 HA -0.03 0.35 0.92 -0.75 4.52 5.00 1jtoA1 MET 34 HB2 -0.06 -0.05 -0.04 -0.04 2.15 1.95 1jtoA1 MET 34 HB3 -0.15 0.03 -0.04 -0.04 2.03 1.84 1jtoA1 MET 34 HG2 -0.13 0.06 -0.00 -0.04 2.63 2.52 1jtoA1 MET 34 HG3 -0.11 -0.06 -0.45 -0.04 2.56 1.90 1jtoA1 MET 34 HE3 -0.17 0.02 -0.17 -0.04 2.10 1.73 1jtoA1 GLY 35 H -0.18 0.64 0.38 -0.55 8.43 8.72 1jtoA1 GLY 35 HA2 -0.03 0.07 0.58 -0.51 4.01 4.12 1jtoA1 GLY 35 HA3 -0.12 0.00 0.50 -0.51 4.01 3.88 1jtoA1 TRP 36 H 0.02 0.55 0.40 -0.55 7.97 8.39 1jtoA1 TRP 36 HA 0.01 0.42 1.22 -0.75 4.62 5.52 1jtoA1 TRP 36 HB2 0.07 -0.14 0.07 -0.04 3.23 3.18 1jtoA1 TRP 36 HB3 0.16 0.09 -0.01 -0.04 3.23 3.43 1jtoA1 TRP 36 HD1 0.02 -0.03 -0.25 -0.04 7.22 6.92 1jtoA1 TRP 36 HE1 0.01 0.00 -0.42 -0.04 10.20 9.75 1jtoA1 TRP 36 HE3 0.18 0.05 -0.40 -0.04 7.59 7.38 1jtoA1 TRP 36 HZ2 -0.01 0.02 -0.45 -0.04 7.44 6.95 1jtoA1 TRP 36 HZ3 0.07 0.06 -0.23 -0.04 7.13 6.99 1jtoA1 TRP 36 HH2 0.02 0.18 -0.20 -0.04 7.19 7.15 1jtoA1 PHE 37 H 0.41 0.74 0.40 -0.55 8.34 9.34 1jtoA1 PHE 37 HA 0.12 0.16 1.04 -0.75 4.62 5.19 1jtoA1 PHE 37 HB2 0.28 -0.02 -0.01 -0.04 3.15 3.35 1jtoA1 PHE 37 HB3 0.26 0.04 -0.04 -0.04 3.06 3.27 1jtoA1 PHE 37 HD2 -0.23 0.02 -0.34 -0.04 7.28 6.69 1jtoA1 PHE 37 HE2 -0.54 0.02 -0.15 -0.04 7.38 6.66 1jtoA1 PHE 37 HZ -0.58 -0.06 -0.16 -0.04 7.32 6.48 1jtoA1 ARG 38 H 0.20 0.66 0.36 -0.55 8.46 9.13 1jtoA1 ARG 38 HA 0.04 0.35 1.02 -0.75 4.34 5.00 1jtoA1 ARG 38 HB2 -0.75 0.04 -0.14 -0.04 1.90 1.01 1jtoA1 ARG 38 HB3 -0.79 -0.04 -0.22 -0.04 1.80 0.70 1jtoA1 ARG 38 HG2 -0.06 -0.00 -0.04 -0.04 1.67 1.53 1jtoA1 ARG 38 HG3 -0.08 -0.03 -0.17 -0.04 1.67 1.35 1jtoA1 ARG 38 HD2 -0.20 0.12 -0.21 -0.04 3.22 2.89 1jtoA1 ARG 38 HD3 -0.14 -0.04 -0.17 -0.04 3.22 2.83 1jtoA1 GLN 39 H 0.09 0.70 0.28 -0.55 8.47 8.99 1jtoA1 GLN 39 HA 0.10 0.16 0.94 -0.75 4.36 4.81 1jtoA1 GLN 39 HB2 0.25 -0.02 -0.08 -0.04 2.15 2.26 1jtoA1 GLN 39 HB3 0.33 -0.03 0.17 -0.04 2.02 2.45 1jtoA1 GLN 39 HG2 0.13 -0.05 -0.06 -0.04 2.40 2.38 1jtoA1 GLN 39 HG3 0.10 0.06 -0.35 -0.04 2.39 2.16 1jtoA1 GLN 39 HE21 0.04 0.04 -0.04 -0.04 6.97 6.98 1jtoA1 GLN 39 HE22 0.06 0.25 -0.06 -0.04 7.69 7.90 1jtoA1 ALA 40 H 0.05 0.21 0.06 -0.55 8.40 8.17 1jtoA1 ALA 40 HA 0.05 0.12 0.86 -0.75 4.34 4.62 1jtoA1 ALA 40 HB3 0.04 0.04 0.08 -0.04 1.41 1.52 1jtoA1 PRO 41 HA 0.04 0.01 0.51 -0.51 4.44 4.48 1jtoA1 PRO 41 HB2 0.03 0.03 0.02 -0.04 2.28 2.31 1jtoA1 PRO 41 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 1jtoA1 PRO 41 HG2 0.03 0.04 0.14 -0.04 2.03 2.20 1jtoA1 PRO 41 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1jtoA1 PRO 41 HD2 0.04 0.20 0.21 -0.04 3.68 4.09 1jtoA1 PRO 41 HD3 0.05 0.11 0.20 -0.04 3.65 3.96 1jtoA1 GLY 42 H 0.03 0.14 0.20 -0.55 8.43 8.25 1jtoA1 GLY 42 HA2 0.02 -0.02 0.36 -0.51 4.01 3.85 1jtoA1 GLY 42 HA3 0.02 0.09 0.50 -0.51 4.01 4.11 1jtoA1 LYS 43 H 0.03 0.35 -0.35 -0.55 8.42 7.89 1jtoA1 LYS 43 HA 0.02 0.17 0.93 -0.75 4.32 4.69 1jtoA1 LYS 43 HB2 0.03 -0.00 -0.07 -0.04 1.87 1.79 1jtoA1 LYS 43 HB3 0.03 -0.06 0.11 -0.04 1.79 1.83 1jtoA1 LYS 43 HG2 0.02 0.03 -0.16 -0.04 1.46 1.31 1jtoA1 LYS 43 HG3 0.03 0.12 -0.29 -0.04 1.46 1.27 1jtoA1 LYS 43 HD2 0.03 0.02 -0.03 -0.04 1.69 1.66 1jtoA1 LYS 43 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1jtoA1 LYS 43 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.92 1jtoA1 LYS 43 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1jtoA1 GLU 44 H 0.03 0.09 0.13 -0.55 8.60 8.30 1jtoA1 GLU 44 HA 0.03 0.08 0.54 -0.75 4.29 4.19 1jtoA1 GLU 44 HB2 0.04 0.01 -0.06 -0.04 2.09 2.04 1jtoA1 GLU 44 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 1jtoA1 GLU 44 HG2 0.02 -0.06 0.09 -0.04 2.34 2.35 1jtoA1 GLU 44 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1jtoA1 ARG 45 H 0.04 0.09 0.15 -0.55 8.46 8.20 1jtoA1 ARG 45 HA 0.11 0.15 0.55 -0.75 4.34 4.40 1jtoA1 ARG 45 HB2 0.03 -0.00 0.11 -0.04 1.90 1.99 1jtoA1 ARG 45 HB3 0.08 -0.04 0.10 -0.04 1.80 1.90 1jtoA1 ARG 45 HG2 0.32 -0.02 -0.28 -0.04 1.67 1.65 1jtoA1 ARG 45 HG3 0.19 0.03 -0.15 -0.04 1.67 1.70 1jtoA1 ARG 45 HD2 0.06 -0.02 -0.14 -0.04 3.22 3.08 1jtoA1 ARG 45 HD3 -0.14 0.00 -0.07 -0.04 3.22 2.97 1jtoA1 GLU 46 H 0.13 0.63 0.42 -0.55 8.60 9.24 1jtoA1 GLU 46 HA 0.11 0.12 0.92 -0.75 4.29 4.68 1jtoA1 GLU 46 HB2 0.05 0.08 0.00 -0.04 2.09 2.18 1jtoA1 GLU 46 HB3 0.04 0.00 0.12 -0.04 1.99 2.11 1jtoA1 GLU 46 HG2 0.02 0.05 -0.36 -0.04 2.34 2.01 1jtoA1 GLU 46 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1jtoA1 GLY 47 H 0.06 0.17 0.17 -0.55 8.43 8.29 1jtoA1 GLY 47 HA2 -0.57 0.11 0.82 -0.51 4.01 3.86 1jtoA1 GLY 47 HA3 -0.30 0.13 0.29 -0.51 4.01 3.62 1jtoA1 VAL 48 H -0.16 0.63 0.33 -0.55 8.24 8.48 1jtoA1 VAL 48 HA 0.02 0.09 0.82 -0.75 4.13 4.30 1jtoA1 VAL 48 HB 0.26 0.00 0.00 -0.04 2.12 2.34 1jtoA1 VAL 48 HG13 0.36 -0.01 -0.15 -0.04 0.97 1.12 1jtoA1 VAL 48 HG23 0.12 0.03 -0.21 -0.04 0.95 0.84 1jtoA1 ALA 49 H 0.02 0.30 0.28 -0.55 8.40 8.45 1jtoA1 ALA 49 HA -0.05 0.26 0.67 -0.75 4.34 4.47 1jtoA1 ALA 49 HB3 0.16 0.02 -0.04 -0.04 1.41 1.51 1jtoA1 ALA 50 H -0.10 0.53 0.36 -0.55 8.40 8.65 1jtoA1 ALA 50 HA 0.04 0.23 0.95 -0.75 4.34 4.81 1jtoA1 ALA 50 HB3 0.07 -0.03 -0.21 -0.04 1.41 1.21 1jtoA1 ILE 51 H 0.09 0.59 0.33 -0.55 8.25 8.70 1jtoA1 ILE 51 HA 0.05 0.31 0.81 -0.75 4.18 4.60 1jtoA1 ILE 51 HB 0.01 0.01 -0.31 -0.04 1.89 1.55 1jtoA1 ILE 51 HG12 -0.01 0.03 -0.40 -0.04 1.49 1.08 1jtoA1 ILE 51 HG13 -0.03 0.23 -0.39 -0.04 1.21 0.98 1jtoA1 ILE 51 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 1jtoA1 ILE 51 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 1jtoA1 ASN 52 H 0.04 0.60 0.15 -0.55 8.53 8.78 1jtoA1 ASN 52 HA -0.04 0.15 0.76 -0.75 4.76 4.88 1jtoA1 ASN 52 HB2 0.02 -0.09 0.20 -0.04 2.88 2.96 1jtoA1 ASN 52 HB3 -0.12 0.08 0.09 -0.04 2.79 2.80 1jtoA1 ASN 52 HD21 -0.27 0.54 0.27 -0.04 7.03 7.53 1jtoA1 ASN 52 HD22 -0.23 0.00 0.12 -0.04 7.74 7.59 1jtoA1 MET 53 H -0.12 0.60 0.24 -0.55 8.47 8.64 1jtoA1 MET 53 HA -0.06 -0.05 0.28 -0.75 4.52 3.93 1jtoA1 MET 53 HB2 -0.13 0.11 0.16 -0.04 2.15 2.25 1jtoA1 MET 53 HB3 -0.09 -0.05 -0.00 -0.04 2.03 1.85 1jtoA1 MET 53 HG2 -0.08 -0.08 -0.44 -0.04 2.63 1.99 1jtoA1 MET 53 HG3 -0.12 0.14 -0.21 -0.04 2.56 2.33 1jtoA1 MET 53 HE3 -0.07 -0.01 -0.11 -0.04 2.10 1.87 1jtoA1 GLY 54 H -0.04 0.07 0.12 -0.55 8.43 8.03 1jtoA1 GLY 54 HA2 -0.03 0.00 0.41 -0.51 4.01 3.89 1jtoA1 GLY 54 HA3 -0.05 0.13 0.53 -0.51 4.01 4.11 1jtoA1 GLY 55 H -0.05 0.43 0.15 -0.55 8.43 8.40 1jtoA1 GLY 55 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1jtoA1 GLY 55 HA3 0.02 -0.03 0.33 -0.51 4.01 3.82 1jtoA1 GLY 56 H -0.02 0.38 -0.60 -0.55 8.43 7.63 1jtoA1 GLY 56 HA2 -0.01 -0.07 0.25 -0.51 4.01 3.67 1jtoA1 GLY 56 HA3 -0.00 0.10 0.40 -0.51 4.01 3.99 1jtoA1 ILE 57 H 0.00 0.04 -0.45 -0.55 8.25 7.30 1jtoA1 ILE 57 HA -0.09 0.09 0.48 -0.75 4.18 3.90 1jtoA1 ILE 57 HB 0.04 -0.11 0.09 -0.04 1.89 1.87 1jtoA1 ILE 57 HG12 0.06 0.05 0.01 -0.04 1.49 1.57 1jtoA1 ILE 57 HG13 0.10 -0.02 0.03 -0.04 1.21 1.27 1jtoA1 ILE 57 HG23 -0.33 -0.01 -0.12 -0.04 0.93 0.44 1jtoA1 ILE 57 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 1jtoA1 THR 58 H -0.27 0.15 0.26 -0.55 8.28 7.88 1jtoA1 THR 58 HA -0.30 0.27 1.21 -0.75 4.39 4.81 1jtoA1 THR 58 HB -0.41 -0.00 0.16 -0.04 4.32 4.03 1jtoA1 THR 58 HG23 -0.03 0.05 -0.01 -0.04 1.22 1.20 1jtoA1 TYR 59 H -0.35 0.53 0.37 -0.55 8.29 8.28 1jtoA1 TYR 59 HA -0.08 0.16 0.79 -0.75 4.56 4.67 1jtoA1 TYR 59 HB2 -0.12 -0.08 -0.06 -0.04 3.06 2.76 1jtoA1 TYR 59 HB3 -0.07 0.07 -0.01 -0.04 2.98 2.94 1jtoA1 TYR 59 HD2 -0.06 0.10 -0.21 -0.04 7.15 6.93 1jtoA1 TYR 59 HE2 -0.05 0.05 -0.13 -0.04 6.85 6.68 1jtoA1 TYR 60 H 0.16 0.25 0.16 -0.55 8.29 8.31 1jtoA1 TYR 60 HA 0.06 0.27 1.03 -0.75 4.56 5.17 1jtoA1 TYR 60 HB2 0.01 -0.03 0.02 -0.04 3.06 3.01 1jtoA1 TYR 60 HB3 0.00 0.06 -0.00 -0.04 2.98 3.00 1jtoA1 TYR 60 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 1jtoA1 TYR 60 HE2 0.05 -0.06 -0.14 -0.04 6.85 6.66 1jtoA1 ALA 61 H 0.10 0.59 0.25 -0.55 8.40 8.80 1jtoA1 ALA 61 HA 0.03 0.07 0.48 -0.75 4.34 4.17 1jtoA1 ALA 61 HB3 -0.01 0.09 0.21 -0.04 1.41 1.67 1jtoA1 ASP 62 H 0.01 0.16 0.21 -0.55 8.40 8.24 1jtoA1 ASP 62 HA 0.00 0.14 0.52 -0.75 4.63 4.54 1jtoA1 ASP 62 HB2 -0.00 -0.03 0.16 -0.04 2.71 2.80 1jtoA1 ASP 62 HB3 -0.01 0.05 0.05 -0.04 2.70 2.76 1jtoA1 SER 63 H -0.03 0.04 -0.13 -0.55 8.46 7.79 1jtoA1 SER 63 HA -0.06 0.14 0.38 -0.75 4.49 4.20 1jtoA1 SER 63 HB2 -0.06 0.05 0.05 -0.04 3.95 3.95 1jtoA1 SER 63 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.90 1jtoA1 VAL 64 H -0.12 0.18 -0.53 -0.55 8.24 7.23 1jtoA1 VAL 64 HA -0.39 0.30 0.95 -0.75 4.13 4.24 1jtoA1 VAL 64 HB -1.64 -0.04 0.10 -0.04 2.12 0.50 1jtoA1 VAL 64 HG13 -0.52 -0.01 -0.24 -0.04 0.97 0.17 1jtoA1 VAL 64 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.74 1jtoA1 LYS 65 H -0.09 0.25 -0.19 -0.55 8.42 7.83 1jtoA1 LYS 65 HA -0.20 -0.00 0.47 -0.75 4.32 3.84 1jtoA1 LYS 65 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 1jtoA1 LYS 65 HB3 -0.05 0.04 0.13 -0.04 1.79 1.88 1jtoA1 LYS 65 HG2 -0.08 0.01 -0.06 -0.04 1.46 1.29 1jtoA1 LYS 65 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1jtoA1 LYS 65 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 1jtoA1 LYS 65 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1jtoA1 LYS 65 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1jtoA1 LYS 65 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 1jtoA1 GLY 66 H -0.26 0.18 0.19 -0.55 8.43 7.99 1jtoA1 GLY 66 HA2 -0.11 -0.02 0.37 -0.51 4.01 3.74 1jtoA1 GLY 66 HA3 -0.08 0.16 0.68 -0.51 4.01 4.27 1jtoA1 ARG 67 H -0.10 0.27 -0.55 -0.55 8.46 7.53 1jtoA1 ARG 67 HA 0.03 0.12 0.76 -0.75 4.34 4.49 1jtoA1 ARG 67 HB2 -0.05 -0.03 0.04 -0.04 1.90 1.81 1jtoA1 ARG 67 HB3 0.16 0.26 0.02 -0.04 1.80 2.21 1jtoA1 ARG 67 HG2 0.00 -0.04 -0.14 -0.04 1.67 1.45 1jtoA1 ARG 67 HG3 -0.05 0.02 -0.19 -0.04 1.67 1.41 1jtoA1 ARG 67 HD2 0.03 0.19 0.03 -0.04 3.22 3.43 1jtoA1 ARG 67 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1jtoA1 PHE 68 H 0.03 0.46 0.22 -0.55 8.34 8.49 1jtoA1 PHE 68 HA -0.06 0.34 1.02 -0.75 4.62 5.16 1jtoA1 PHE 68 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 1jtoA1 PHE 68 HB3 0.07 -0.07 -0.03 -0.04 3.06 2.99 1jtoA1 PHE 68 HD2 0.02 -0.06 -0.40 -0.04 7.28 6.79 1jtoA1 PHE 68 HE2 0.10 0.04 -0.14 -0.04 7.38 7.34 1jtoA1 PHE 68 HZ 0.07 0.00 -0.10 -0.04 7.32 7.25 1jtoA1 THR 69 H 0.08 0.45 0.25 -0.55 8.28 8.51 1jtoA1 THR 69 HA 0.17 0.08 0.69 -0.75 4.39 4.58 1jtoA1 THR 69 HB 0.03 -0.06 0.05 -0.04 4.32 4.30 1jtoA1 THR 69 HG23 0.09 -0.00 -0.13 -0.04 1.22 1.13 1jtoA1 ILE 70 H 0.43 0.18 0.16 -0.55 8.25 8.48 1jtoA1 ILE 70 HA 0.17 0.42 1.11 -0.75 4.18 5.13 1jtoA1 ILE 70 HB 0.22 -0.05 -0.08 -0.04 1.89 1.94 1jtoA1 ILE 70 HG12 0.12 -0.02 -0.28 -0.04 1.49 1.27 1jtoA1 ILE 70 HG13 0.26 0.16 -0.00 -0.04 1.21 1.58 1jtoA1 ILE 70 HG23 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1jtoA1 ILE 70 HD13 0.22 -0.03 -0.34 -0.04 0.88 0.69 1jtoA1 SER 71 H 0.17 0.45 0.34 -0.55 8.46 8.88 1jtoA1 SER 71 HA 0.09 0.14 0.61 -0.75 4.49 4.57 1jtoA1 SER 71 HB2 0.11 0.05 0.11 -0.04 3.95 4.18 1jtoA1 SER 71 HB3 0.10 0.10 -0.09 -0.04 3.93 4.00 1jtoA1 GLN 72 H 0.07 0.19 0.21 -0.55 8.47 8.39 1jtoA1 GLN 72 HA 0.01 0.27 0.89 -0.75 4.36 4.77 1jtoA1 GLN 72 HB2 0.01 0.03 0.01 -0.04 2.15 2.16 1jtoA1 GLN 72 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1jtoA1 GLN 72 HG2 -0.01 -0.12 0.03 -0.04 2.40 2.26 1jtoA1 GLN 72 HG3 -0.03 0.09 -0.03 -0.04 2.39 2.38 1jtoA1 GLN 72 HE21 -0.03 0.06 0.11 -0.04 6.97 7.07 1jtoA1 GLN 72 HE22 -0.02 -0.09 0.02 -0.04 7.69 7.55 1jtoA1 ASP 73 H 0.00 0.41 0.22 -0.55 8.40 8.48 1jtoA1 ASP 73 HA 0.13 0.22 1.07 -0.75 4.63 5.29 1jtoA1 ASP 73 HB2 0.41 0.03 -0.12 -0.04 2.71 2.99 1jtoA1 ASP 73 HB3 0.04 0.01 0.13 -0.04 2.70 2.84 1jtoA1 ASN 74 H 0.05 0.25 0.07 -0.55 8.53 8.36 1jtoA1 ASN 74 HA 0.02 0.07 0.33 -0.75 4.76 4.42 1jtoA1 ASN 74 HB2 0.04 -0.00 -0.04 -0.04 2.88 2.83 1jtoA1 ASN 74 HB3 0.03 0.12 -0.04 -0.04 2.79 2.87 1jtoA1 ASN 74 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 1jtoA1 ASN 74 HD22 0.02 0.03 0.09 -0.04 7.74 7.83 1jtoA1 ALA 75 H 0.01 0.04 -0.26 -0.55 8.40 7.64 1jtoA1 ALA 75 HA -0.01 -0.09 0.29 -0.75 4.34 3.77 1jtoA1 ALA 75 HB3 -0.00 0.06 0.03 -0.04 1.41 1.45 1jtoA1 LYS 76 H 0.01 0.54 -0.61 -0.55 8.42 7.80 1jtoA1 LYS 76 HA 0.00 0.12 0.47 -0.75 4.32 4.15 1jtoA1 LYS 76 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1jtoA1 LYS 76 HB3 0.02 0.16 0.16 -0.04 1.79 2.09 1jtoA1 LYS 76 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 1jtoA1 LYS 76 HG3 0.02 0.00 0.10 -0.04 1.46 1.54 1jtoA1 LYS 76 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1jtoA1 LYS 76 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.63 1jtoA1 LYS 76 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1jtoA1 LYS 76 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1jtoA1 ASN 77 H -0.03 -0.04 -0.81 -0.55 8.53 7.10 1jtoA1 ASN 77 HA -0.07 -0.06 0.20 -0.75 4.76 4.08 1jtoA1 ASN 77 HB2 -0.01 0.07 -0.42 -0.04 2.88 2.48 1jtoA1 ASN 77 HB3 -0.02 0.06 0.34 -0.04 2.79 3.12 1jtoA1 ASN 77 HD21 -0.17 0.39 0.18 -0.04 7.03 7.38 1jtoA1 ASN 77 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 1jtoA1 THR 78 H -0.06 0.02 -0.14 -0.55 8.28 7.55 1jtoA1 THR 78 HA -0.11 0.38 1.06 -0.75 4.39 4.95 1jtoA1 THR 78 HB -0.10 -0.10 -0.02 -0.04 4.32 4.06 1jtoA1 THR 78 HG23 -0.34 -0.00 -0.18 -0.04 1.22 0.65 1jtoA1 VAL 79 H -0.17 0.55 0.35 -0.55 8.24 8.42 1jtoA1 VAL 79 HA -0.16 0.22 1.10 -0.75 4.13 4.54 1jtoA1 VAL 79 HB 0.08 0.11 0.03 -0.04 2.12 2.30 1jtoA1 VAL 79 HG13 -0.05 -0.03 -0.29 -0.04 0.97 0.56 1jtoA1 VAL 79 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.77 1jtoA1 TYR 80 H 0.14 0.49 0.32 -0.55 8.29 8.69 1jtoA1 TYR 80 HA 0.15 0.28 1.11 -0.75 4.56 5.34 1jtoA1 TYR 80 HB2 0.03 -0.06 -0.02 -0.04 3.06 2.98 1jtoA1 TYR 80 HB3 -0.00 0.06 -0.01 -0.04 2.98 2.99 1jtoA1 TYR 80 HD2 0.04 0.05 -0.17 -0.04 7.15 7.03 1jtoA1 TYR 80 HE2 0.03 -0.01 -0.17 -0.04 6.85 6.66 1jtoA1 LEU 81 H -0.04 0.78 0.25 -0.55 8.37 8.82 1jtoA1 LEU 81 HA -0.05 0.25 0.98 -0.75 4.35 4.77 1jtoA1 LEU 81 HB2 -0.85 -0.01 -0.18 -0.04 1.64 0.56 1jtoA1 LEU 81 HB3 -0.93 -0.09 0.11 -0.04 1.64 0.69 1jtoA1 LEU 81 HG -0.56 0.03 -0.31 -0.04 1.64 0.76 1jtoA1 LEU 81 HD13 0.07 0.02 -0.19 -0.04 0.93 0.79 1jtoA1 LEU 81 HD23 -0.75 -0.01 -0.15 -0.04 0.89 -0.06 1jtoA1 LEU 82 H -0.06 0.73 0.26 -0.55 8.37 8.76 1jtoA1 LEU 82 HA -0.17 0.12 0.84 -0.75 4.35 4.39 1jtoA1 LEU 82 HB2 -0.06 -0.04 0.04 -0.04 1.64 1.55 1jtoA1 LEU 82 HB3 -0.04 0.02 0.21 -0.04 1.64 1.78 1jtoA1 LEU 82 HG -0.08 0.02 -0.21 -0.04 1.64 1.34 1jtoA1 LEU 82 HD13 -0.10 0.02 -0.05 -0.04 0.93 0.75 1jtoA1 LEU 82 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 1jtoA1 MET 83 H -0.30 0.83 0.40 -0.55 8.47 8.85 1jtoA1 MET 83 HA -0.49 0.20 1.04 -0.75 4.52 4.52 1jtoA1 MET 83 HB2 -0.46 -0.11 0.15 -0.04 2.15 1.69 1jtoA1 MET 83 HB3 -0.69 0.04 -0.06 -0.04 2.03 1.29 1jtoA1 MET 83 HG2 -2.28 0.00 -0.17 -0.04 2.63 0.14 1jtoA1 MET 83 HG3 -0.83 -0.05 -0.50 -0.04 2.56 1.14 1jtoA1 MET 83 HE3 -0.56 0.01 -0.12 -0.04 2.10 1.39 1jtoA1 ASN 84 H 0.02 0.58 0.17 -0.55 8.53 8.76 1jtoA1 ASN 84 HA -0.04 0.13 0.91 -0.75 4.76 5.01 1jtoA1 ASN 84 HB2 0.01 0.20 0.11 -0.04 2.88 3.15 1jtoA1 ASN 84 HB3 -0.01 -0.05 0.08 -0.04 2.79 2.78 1jtoA1 ASN 84 HD21 -0.04 -0.07 -0.09 -0.04 7.03 6.79 1jtoA1 ASN 84 HD22 -0.02 0.11 -0.04 -0.04 7.74 7.75 1jtoA1 SER 85 H 0.00 0.23 0.11 -0.55 8.46 8.25 1jtoA1 SER 85 HA 0.01 0.06 0.34 -0.75 4.49 4.15 1jtoA1 SER 85 HB2 0.04 0.14 -0.07 -0.04 3.95 4.02 1jtoA1 SER 85 HB3 0.02 -0.04 0.16 -0.04 3.93 4.03 1jtoA1 LEU 86 H 0.02 0.39 -0.32 -0.55 8.37 7.91 1jtoA1 LEU 86 HA 0.12 0.05 0.28 -0.75 4.35 4.04 1jtoA1 LEU 86 HB2 -0.01 0.06 -0.18 -0.04 1.64 1.47 1jtoA1 LEU 86 HB3 0.02 -0.03 -0.27 -0.04 1.64 1.32 1jtoA1 LEU 86 HG -0.05 0.10 -0.34 -0.04 1.64 1.31 1jtoA1 LEU 86 HD13 -0.11 -0.03 -0.34 -0.04 0.93 0.41 1jtoA1 LEU 86 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.71 1jtoA1 GLU 87 H 0.08 0.16 0.19 -0.55 8.60 8.48 1jtoA1 GLU 87 HA 0.03 0.19 0.82 -0.75 4.29 4.57 1jtoA1 GLU 87 HB2 0.04 -0.04 0.09 -0.04 2.09 2.14 1jtoA1 GLU 87 HB3 0.02 -0.05 0.11 -0.04 1.99 2.03 1jtoA1 GLU 87 HG2 0.03 0.27 -0.13 -0.04 2.34 2.46 1jtoA1 GLU 87 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1jtoA1 PRO 88 HA 0.04 0.14 0.49 -0.51 4.44 4.60 1jtoA1 PRO 88 HB2 0.02 0.03 0.05 -0.04 2.28 2.35 1jtoA1 PRO 88 HB3 0.02 0.11 0.07 -0.04 2.02 2.18 1jtoA1 PRO 88 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1jtoA1 PRO 88 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 1jtoA1 PRO 88 HD2 0.02 0.11 0.22 -0.04 3.68 3.99 1jtoA1 PRO 88 HD3 0.02 0.15 0.08 -0.04 3.65 3.86 1jtoA1 GLU 89 H 0.03 0.09 -0.30 -0.55 8.60 7.88 1jtoA1 GLU 89 HA 0.04 0.11 0.42 -0.75 4.29 4.11 1jtoA1 GLU 89 HB2 0.03 0.00 -0.03 -0.04 2.09 2.05 1jtoA1 GLU 89 HB3 0.03 0.04 0.04 -0.04 1.99 2.06 1jtoA1 GLU 89 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1jtoA1 GLU 89 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1jtoA1 ASP 90 H 0.08 0.32 -0.40 -0.55 8.40 7.85 1jtoA1 ASP 90 HA 0.16 0.05 0.33 -0.75 4.63 4.42 1jtoA1 ASP 90 HB2 0.12 0.22 0.06 -0.04 2.71 3.07 1jtoA1 ASP 90 HB3 0.26 -0.04 -0.00 -0.04 2.70 2.87 1jtoA1 THR 91 H 0.09 0.43 -0.60 -0.55 8.28 7.65 1jtoA1 THR 91 HA 0.12 0.00 0.43 -0.75 4.39 4.19 1jtoA1 THR 91 HB 0.06 0.13 0.23 -0.04 4.32 4.70 1jtoA1 THR 91 HG23 0.06 -0.00 0.01 -0.04 1.22 1.24 1jtoA1 ALA 92 H 0.21 0.50 0.42 -0.55 8.40 8.99 1jtoA1 ALA 92 HA 0.08 0.02 0.41 -0.75 4.34 4.10 1jtoA1 ALA 92 HB3 -0.01 0.04 -0.31 -0.04 1.41 1.09 1jtoA1 ILE 93 H 0.04 0.61 0.22 -0.55 8.25 8.57 1jtoA1 ILE 93 HA 0.07 0.14 0.83 -0.75 4.18 4.46 1jtoA1 ILE 93 HB 0.06 0.04 0.22 -0.04 1.89 2.16 1jtoA1 ILE 93 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 1jtoA1 ILE 93 HG13 0.05 -0.00 -0.05 -0.04 1.21 1.17 1jtoA1 ILE 93 HG23 -0.45 -0.01 -0.24 -0.04 0.93 0.19 1jtoA1 ILE 93 HD13 0.08 0.00 -0.03 -0.04 0.88 0.89 1jtoA1 TYR 94 H 0.22 0.69 0.28 -0.55 8.29 8.93 1jtoA1 TYR 94 HA 0.18 0.25 1.10 -0.75 4.56 5.34 1jtoA1 TYR 94 HB2 0.04 0.07 0.13 -0.04 3.06 3.26 1jtoA1 TYR 94 HB3 0.24 -0.02 -0.06 -0.04 2.98 3.10 1jtoA1 TYR 94 HD2 0.03 0.03 -0.17 -0.04 7.15 7.00 1jtoA1 TYR 94 HE2 0.14 0.04 -0.11 -0.04 6.85 6.88 1jtoA1 TYR 95 H 0.49 1.00 0.41 -0.55 8.29 9.64 1jtoA1 TYR 95 HA 0.29 0.18 0.94 -0.75 4.56 5.21 1jtoA1 TYR 95 HB2 0.44 -0.08 0.02 -0.04 3.06 3.39 1jtoA1 TYR 95 HB3 0.41 0.09 -0.07 -0.04 2.98 3.37 1jtoA1 TYR 95 HD2 0.29 0.11 -0.18 -0.04 7.15 7.33 1jtoA1 TYR 95 HE2 0.12 -0.02 -0.04 -0.04 6.85 6.86 1jtoA1 CYS 96 H 0.07 0.18 0.11 -0.55 8.50 8.31 1jtoA1 CYS 96 HA -1.01 0.26 0.86 -0.75 4.58 3.94 1jtoA1 CYS 96 HB2 -1.15 0.03 -0.03 -0.04 2.97 1.78 1jtoA1 CYS 96 HB3 -0.28 -0.06 0.04 -0.04 2.97 2.63 1jtoA1 ALA 97 H -0.49 0.55 0.33 -0.55 8.40 8.24 1jtoA1 ALA 97 HA -0.46 0.33 0.91 -0.75 4.34 4.37 1jtoA1 ALA 97 HB3 -1.02 -0.01 -0.21 -0.04 1.41 0.13 1jtoA1 ALA 98 H -0.14 0.59 0.30 -0.55 8.40 8.59 1jtoA1 ALA 98 HA -0.02 0.29 1.04 -0.75 4.34 4.90 1jtoA1 ALA 98 HB3 -0.06 -0.01 -0.00 -0.04 1.41 1.30 1jtoA1 ASP 99 H -0.15 0.53 0.27 -0.55 8.40 8.49 1jtoA1 ASP 99 HA -0.18 0.18 1.00 -0.75 4.63 4.88 1jtoA1 ASP 99 HB2 -0.78 0.03 -0.18 -0.04 2.71 1.75 1jtoA1 ASP 99 HB3 -0.15 -0.13 0.20 -0.04 2.70 2.58 1jtoA1 SER 100 H -0.03 0.21 0.16 -0.55 8.46 8.25 1jtoA1 SER 100 HA 0.05 0.05 0.57 -0.75 4.49 4.40 1jtoA1 SER 100 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1jtoA1 SER 100 HB3 0.14 0.07 0.12 -0.04 3.93 4.22 1jtoA1 THR 101 H -0.19 0.03 -0.23 -0.55 8.28 7.34 1jtoA1 THR 101 HA -0.25 0.13 0.53 -0.75 4.39 4.05 1jtoA1 THR 101 HB -0.91 -0.04 0.03 -0.04 4.32 3.36 1jtoA1 THR 101 HG23 -0.85 -0.00 -0.28 -0.04 1.22 0.05 1jtoA1 ILE 102 H -0.23 0.21 0.09 -0.55 8.25 7.77 1jtoA1 ILE 102 HA -0.01 0.10 0.74 -0.75 4.18 4.26 1jtoA1 ILE 102 HB -0.05 -0.01 0.18 -0.04 1.89 1.97 1jtoA1 ILE 102 HG12 -0.04 0.03 0.03 -0.04 1.49 1.48 1jtoA1 ILE 102 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.13 1jtoA1 ILE 102 HG23 0.12 0.03 -0.06 -0.04 0.93 0.98 1jtoA1 ILE 102 HD13 0.07 0.03 -0.37 -0.04 0.88 0.57 1jtoA1 TYR 103 H -0.64 0.17 -0.04 -0.55 8.29 7.23 1jtoA1 TYR 103 HA -0.22 -0.02 0.34 -0.75 4.56 3.90 1jtoA1 TYR 103 HB2 -0.49 0.01 -0.02 -0.04 3.06 2.52 1jtoA1 TYR 103 HB3 -0.22 0.06 -0.02 -0.04 2.98 2.77 1jtoA1 TYR 103 HD2 -1.21 0.01 0.00 -0.04 7.15 5.91 1jtoA1 TYR 103 HE2 -0.52 -0.00 -0.05 -0.04 6.85 6.23 1jtoA1 ALA 104 H 0.03 0.03 0.16 -0.55 8.40 8.07 1jtoA1 ALA 104 HA 0.05 0.14 0.52 -0.75 4.34 4.29 1jtoA1 ALA 104 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 1jtoA1 SER 105 H 0.09 0.01 0.05 -0.55 8.46 8.06 1jtoA1 SER 105 HA 0.13 0.15 0.71 -0.75 4.49 4.72 1jtoA1 SER 105 HB2 0.11 0.05 0.04 -0.04 3.95 4.11 1jtoA1 SER 105 HB3 0.08 0.01 0.04 -0.04 3.93 4.03 1jtoA1 TYR 106 H 0.25 0.09 0.09 -0.55 8.29 8.18 1jtoA1 TYR 106 HA 0.20 0.05 0.29 -0.75 4.56 4.34 1jtoA1 TYR 106 HB2 0.08 0.03 0.12 -0.04 3.06 3.25 1jtoA1 TYR 106 HB3 0.07 -0.02 0.04 -0.04 2.98 3.03 1jtoA1 TYR 106 HD2 0.08 0.01 -0.07 -0.04 7.15 7.12 1jtoA1 TYR 106 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 1jtoA1 TYR 107 H -0.25 0.21 0.16 -0.55 8.29 7.85 1jtoA1 TYR 107 HA -0.28 0.17 0.88 -0.75 4.56 4.58 1jtoA1 TYR 107 HB2 -0.74 0.11 -0.11 -0.04 3.06 2.28 1jtoA1 TYR 107 HB3 -0.59 -0.02 0.04 -0.04 2.98 2.37 1jtoA1 TYR 107 HD2 -0.37 0.02 -0.11 -0.04 7.15 6.64 1jtoA1 TYR 107 HE2 -0.22 -0.01 -0.12 -0.04 6.85 6.45 1jtoA1 GLU 108 H -0.59 0.22 0.06 -0.55 8.60 7.74 1jtoA1 GLU 108 HA -0.35 0.14 0.71 -0.75 4.29 4.04 1jtoA1 GLU 108 HB2 -0.32 0.01 0.13 -0.04 2.09 1.87 1jtoA1 GLU 108 HB3 -0.39 -0.05 -0.03 -0.04 1.99 1.49 1jtoA1 GLU 108 HG2 -0.03 0.01 -0.18 -0.04 2.34 2.11 1jtoA1 GLU 108 HG3 0.01 0.06 -0.04 -0.04 2.34 2.32 1jtoA1 CYS 109 H -0.27 0.27 0.07 -0.55 8.50 8.02 1jtoA1 CYS 109 HA -0.29 0.10 0.24 -0.75 4.58 3.87 1jtoA1 CYS 109 HB2 0.10 -0.00 -0.19 -0.04 2.97 2.84 1jtoA1 CYS 109 HB3 0.13 -0.00 -0.14 -0.04 2.97 2.91 1jtoA1 GLY 110 H -1.82 0.12 -0.39 -0.55 8.43 5.79 1jtoA1 GLY 110 HA2 -0.24 0.07 0.25 -0.51 4.01 3.59 1jtoA1 GLY 110 HA3 -0.79 0.08 0.12 -0.51 4.01 2.91 1jtoA1 HIS 111 H -0.40 0.38 -0.51 -0.55 8.41 7.34 1jtoA1 HIS 111 HA -0.12 0.08 0.28 -0.75 4.63 4.12 1jtoA1 HIS 111 HB2 -0.28 -0.04 0.06 -0.04 3.26 2.97 1jtoA1 HIS 111 HB3 -0.22 0.03 0.06 -0.04 3.20 3.03 1jtoA1 HIS 111 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1jtoA1 HIS 111 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.64 1jtoA1 GLY 112 H 0.16 0.18 -0.17 -0.55 8.43 8.06 1jtoA1 GLY 112 HA2 0.24 0.06 0.34 -0.51 4.01 4.14 1jtoA1 GLY 112 HA3 0.41 0.26 0.18 -0.51 4.01 4.36 1jtoA1 LEU 113 H 0.18 0.25 -0.49 -0.55 8.37 7.76 1jtoA1 LEU 113 HA -0.00 0.01 0.22 -0.75 4.35 3.82 1jtoA1 LEU 113 HB2 -0.11 0.01 -0.11 -0.04 1.64 1.40 1jtoA1 LEU 113 HB3 -0.06 0.17 -0.01 -0.04 1.64 1.70 1jtoA1 LEU 113 HG -0.18 0.01 -0.48 -0.04 1.64 0.95 1jtoA1 LEU 113 HD13 -0.66 -0.02 -0.22 -0.04 0.93 -0.01 1jtoA1 LEU 113 HD23 -0.07 -0.00 -0.44 -0.04 0.89 0.34 1jtoA1 SER 114 H 0.06 0.50 -0.34 -0.55 8.46 8.14 1jtoA1 SER 114 HA 0.07 0.09 0.73 -0.75 4.49 4.62 1jtoA1 SER 114 HB2 0.04 -0.04 0.19 -0.04 3.95 4.10 1jtoA1 SER 114 HB3 0.02 -0.05 0.01 -0.04 3.93 3.87 1jtoA1 THR 115 H 0.18 0.33 -0.59 -0.55 8.28 7.65 1jtoA1 THR 115 HA 0.10 0.15 0.69 -0.75 4.39 4.58 1jtoA1 THR 115 HB 0.08 -0.04 0.16 -0.04 4.32 4.48 1jtoA1 THR 115 HG23 0.17 0.00 -0.20 -0.04 1.22 1.15 1jtoA1 GLY 116 H 0.16 0.19 -0.01 -0.55 8.43 8.22 1jtoA1 GLY 116 HA2 0.12 0.05 0.30 -0.51 4.01 3.97 1jtoA1 GLY 116 HA3 0.12 0.11 0.48 -0.51 4.01 4.21 1jtoA1 GLY 117 H 0.29 0.23 -0.19 -0.55 8.43 8.21 1jtoA1 GLY 117 HA2 0.37 0.00 0.07 -0.51 4.01 3.94 1jtoA1 GLY 117 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1jtoA1 TYR 118 H 0.34 0.22 -0.35 -0.55 8.29 7.95 1jtoA1 TYR 118 HA 0.11 0.06 0.29 -0.75 4.56 4.27 1jtoA1 TYR 118 HB2 0.07 0.20 0.07 -0.04 3.06 3.36 1jtoA1 TYR 118 HB3 0.08 -0.08 0.05 -0.04 2.98 2.99 1jtoA1 TYR 118 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.97 1jtoA1 TYR 118 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1jtoA1 GLY 119 H -0.35 0.19 0.06 -0.55 8.43 7.78 1jtoA1 GLY 119 HA2 -0.25 -0.02 0.32 -0.51 4.01 3.56 1jtoA1 GLY 119 HA3 -0.04 0.13 0.66 -0.51 4.01 4.24 1jtoA1 TYR 120 H 0.38 0.53 -0.57 -0.55 8.29 8.07 1jtoA1 TYR 120 HA 0.01 0.03 0.45 -0.75 4.56 4.30 1jtoA1 TYR 120 HB2 0.07 0.21 0.03 -0.04 3.06 3.34 1jtoA1 TYR 120 HB3 -0.26 -0.03 -0.17 -0.04 2.98 2.48 1jtoA1 TYR 120 HD2 0.03 0.07 -0.66 -0.04 7.15 6.56 1jtoA1 TYR 120 HE2 0.08 -0.06 -0.37 -0.04 6.85 6.45 1jtoA1 ASP 121 H 0.02 0.13 0.39 -0.55 8.40 8.40 1jtoA1 ASP 121 HA 0.17 0.19 0.70 -0.75 4.63 4.93 1jtoA1 ASP 121 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 1jtoA1 ASP 121 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.65 1jtoA1 SER 122 H 0.08 0.33 0.08 -0.55 8.46 8.41 1jtoA1 SER 122 HA 0.20 0.24 1.05 -0.75 4.49 5.23 1jtoA1 SER 122 HB2 0.09 -0.13 0.07 -0.04 3.95 3.94 1jtoA1 SER 122 HB3 0.09 0.10 -0.07 -0.04 3.93 4.02 1jtoA1 TRP 123 H 0.36 0.24 0.15 -0.55 7.97 8.17 1jtoA1 TRP 123 HA 0.02 0.26 1.13 -0.75 4.62 5.28 1jtoA1 TRP 123 HB2 -0.03 -0.01 0.04 -0.04 3.23 3.18 1jtoA1 TRP 123 HB3 -0.01 0.08 0.04 -0.04 3.23 3.30 1jtoA1 TRP 123 HD1 -0.04 -0.09 -0.61 -0.04 7.22 6.44 1jtoA1 TRP 123 HE1 -0.09 0.46 -0.12 -0.04 10.20 10.42 1jtoA1 TRP 123 HE3 -0.17 0.03 -0.09 -0.04 7.59 7.31 1jtoA1 TRP 123 HZ2 -0.62 0.07 -0.08 -0.04 7.44 6.78 1jtoA1 TRP 123 HZ3 -0.31 -0.06 -0.14 -0.04 7.13 6.58 1jtoA1 TRP 123 HH2 -1.24 -0.04 -0.15 -0.04 7.19 5.72 1jtoA1 GLY 124 H 0.17 0.39 0.24 -0.55 8.43 8.69 1jtoA1 GLY 124 HA2 0.13 0.20 0.90 -0.51 4.01 4.72 1jtoA1 GLY 124 HA3 0.09 -0.02 0.34 -0.51 4.01 3.92 1jtoA1 GLN 125 H 0.12 0.16 0.23 -0.55 8.47 8.43 1jtoA1 GLN 125 HA 0.18 0.03 0.56 -0.75 4.36 4.38 1jtoA1 GLN 125 HB2 0.09 -0.00 0.19 -0.04 2.15 2.39 1jtoA1 GLN 125 HB3 0.09 0.06 0.11 -0.04 2.02 2.24 1jtoA1 GLN 125 HG2 0.08 0.00 0.19 -0.04 2.40 2.63 1jtoA1 GLN 125 HG3 0.07 0.01 0.11 -0.04 2.39 2.53 1jtoA1 GLN 125 HE21 0.07 -0.00 0.03 -0.04 6.97 7.02 1jtoA1 GLN 125 HE22 0.06 0.00 0.06 -0.04 7.69 7.77 1jtoA1 GLY 126 H 0.22 0.06 0.18 -0.55 8.43 8.34 1jtoA1 GLY 126 HA2 -0.17 0.18 0.41 -0.51 4.01 3.92 1jtoA1 GLY 126 HA3 -0.38 -0.05 0.24 -0.51 4.01 3.31 1jtoA1 THR 127 H -0.03 0.53 0.28 -0.55 8.28 8.52 1jtoA1 THR 127 HA 0.03 0.14 0.91 -0.75 4.39 4.72 1jtoA1 THR 127 HB 0.05 0.09 -0.08 -0.04 4.32 4.33 1jtoA1 THR 127 HG23 0.12 0.03 -0.25 -0.04 1.22 1.08 1jtoA1 GLN 128 H 0.02 0.15 0.10 -0.55 8.47 8.20 1jtoA1 GLN 128 HA 0.07 0.11 0.65 -0.75 4.36 4.43 1jtoA1 GLN 128 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 1jtoA1 GLN 128 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1jtoA1 GLN 128 HG2 0.03 -0.03 -0.09 -0.04 2.40 2.26 1jtoA1 GLN 128 HG3 0.03 0.01 -0.35 -0.04 2.39 2.04 1jtoA1 GLN 128 HE21 0.07 -0.05 -0.09 -0.04 6.97 6.86 1jtoA1 GLN 128 HE22 0.06 0.10 -0.29 -0.04 7.69 7.51 1jtoA1 VAL 129 H 0.12 0.66 0.44 -0.55 8.24 8.91 1jtoA1 VAL 129 HA -0.05 0.08 0.98 -0.75 4.13 4.39 1jtoA1 VAL 129 HB 0.05 0.10 0.19 -0.04 2.12 2.41 1jtoA1 VAL 129 HG13 -0.16 -0.03 -0.21 -0.04 0.97 0.53 1jtoA1 VAL 129 HG23 -0.39 -0.02 -0.10 -0.04 0.95 0.40 1jtoA1 THR 130 H -0.01 0.67 0.32 -0.55 8.28 8.71 1jtoA1 THR 130 HA 0.04 0.14 1.04 -0.75 4.39 4.86 1jtoA1 THR 130 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 1jtoA1 THR 130 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.98 1jtoA1 VAL 131 H 0.04 0.22 0.06 -0.55 8.24 8.00 1jtoA1 VAL 131 HA 0.00 0.36 0.90 -0.75 4.13 4.64 1jtoA1 VAL 131 HB 0.04 -0.03 -0.13 -0.04 2.12 1.95 1jtoA1 VAL 131 HG13 0.01 -0.01 -0.62 -0.04 0.97 0.31 1jtoA1 VAL 131 HG23 0.02 -0.00 -0.38 -0.04 0.95 0.54 1jtoA1 SER 132 H 0.00 0.52 0.24 -0.55 8.46 8.68 1jtoA1 SER 132 HA 0.01 0.16 0.77 -0.75 4.49 4.67 1jtoA1 SER 132 HB2 0.01 -0.06 0.04 -0.04 3.95 3.89 1jtoA1 SER 132 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 1jtoA1 SER 133 H 0.01 0.16 0.09 -0.55 8.46 8.17 1jtoA1 SER 133 HA 0.01 0.13 0.36 -0.75 4.49 4.23 1jtoA1 SER 133 HB2 0.01 0.04 0.09 -0.04 3.95 4.04 1jtoA1 SER 133 HB3 0.01 0.01 0.13 -0.04 3.93 4.03