============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 14 0.840 10.498 40.233 50.638 -99.200 -91.000 TRP 22 1.040 16.494 28.261 53.797 -99.200 -91.000 TRP6 22 1.020 16.150 25.985 53.289 -99.200 -91.000 TRP 30 1.040 23.709 18.239 53.220 -99.200 -91.000 TRP6 30 1.020 21.378 17.876 53.081 -99.200 -91.000 HIS 59 0.900 15.539 19.993 38.524 -99.200 -91.000 TRP 63 1.040 14.888 11.975 49.964 -99.200 -91.000 TRP6 63 1.020 17.113 12.190 49.200 -99.200 -91.000 PHE 77 1.000 -6.195 30.344 45.354 -99.200 -91.000 TYR 111 0.840 -2.538 36.583 57.103 -99.200 -91.000 TYR 115 0.840 -6.890 32.484 57.486 -99.200 -91.000 PHE 119 1.000 -1.995 28.684 56.270 -99.200 -91.000 TYR 123 0.840 0.858 23.729 56.216 -99.200 -91.000 PHE 130 1.000 -1.654 12.937 50.713 -99.200 -91.000 PHE 137 1.000 6.908 29.072 59.488 -99.200 -91.000 PHE 138 1.000 12.634 28.516 57.456 -99.200 -91.000 TYR 143 0.840 8.319 34.169 63.141 -99.200 -91.000 TRP 148 1.040 20.019 35.663 63.278 -99.200 -91.000 TRP6 148 1.020 19.952 33.508 64.248 -99.200 -91.000 HIS 155 0.900 9.099 38.400 53.646 -99.200 -91.000 PHE 163 1.000 18.890 29.020 63.634 -99.200 -91.000 TRP 167 1.040 16.055 24.635 63.057 -99.200 -91.000 TRP6 167 1.020 14.156 23.901 61.852 -99.200 -91.000 HIS 177 0.900 24.227 14.379 53.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j00A1 ALA 1 HA 0.04 -0.15 0.20 -0.75 4.34 3.67 1j00A1 ALA 1 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 1j00A1 ASP 2 H 0.09 0.00 0.08 -0.55 8.40 8.02 1j00A1 ASP 2 HA -0.04 0.14 0.50 -0.75 4.63 4.47 1j00A1 ASP 2 HB2 0.36 -0.06 0.07 -0.04 2.71 3.03 1j00A1 ASP 2 HB3 -0.31 -0.02 0.14 -0.04 2.70 2.47 1j00A1 THR 3 H -0.09 0.11 0.29 -0.55 8.28 8.05 1j00A1 THR 3 HA 0.20 0.30 1.24 -0.75 4.39 5.37 1j00A1 THR 3 HB 0.03 0.04 0.10 -0.04 4.32 4.45 1j00A1 THR 3 HG23 0.05 -0.03 -0.26 -0.04 1.22 0.95 1j00A1 LEU 4 H 0.28 0.85 0.34 -0.55 8.37 9.30 1j00A1 LEU 4 HA 0.52 0.18 0.92 -0.75 4.35 5.21 1j00A1 LEU 4 HB2 0.42 0.01 -0.04 -0.04 1.64 1.98 1j00A1 LEU 4 HB3 0.31 0.02 0.09 -0.04 1.64 2.02 1j00A1 LEU 4 HG 0.18 -0.08 -0.45 -0.04 1.64 1.25 1j00A1 LEU 4 HD13 0.25 0.04 -0.19 -0.04 0.93 0.99 1j00A1 LEU 4 HD23 0.22 -0.01 -0.16 -0.04 0.89 0.90 1j00A1 LEU 5 H 0.19 0.78 0.36 -0.55 8.37 9.16 1j00A1 LEU 5 HA 0.01 0.13 0.86 -0.75 4.35 4.60 1j00A1 LEU 5 HB2 0.07 0.09 0.04 -0.04 1.64 1.80 1j00A1 LEU 5 HB3 0.08 -0.09 0.10 -0.04 1.64 1.69 1j00A1 LEU 5 HG 0.02 0.03 -0.06 -0.04 1.64 1.59 1j00A1 LEU 5 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.79 1j00A1 LEU 5 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.66 1j00A1 ILE 6 H -0.00 0.68 0.32 -0.55 8.25 8.70 1j00A1 ILE 6 HA 0.09 0.19 0.98 -0.75 4.18 4.69 1j00A1 ILE 6 HB -0.07 -0.08 0.16 -0.04 1.89 1.85 1j00A1 ILE 6 HG12 0.12 0.03 -0.17 -0.04 1.49 1.43 1j00A1 ILE 6 HG13 0.02 0.08 -0.26 -0.04 1.21 1.00 1j00A1 ILE 6 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.64 1j00A1 ILE 6 HD13 -0.19 -0.01 -0.14 -0.04 0.88 0.49 1j00A1 LEU 7 H 0.09 0.79 0.16 -0.55 8.37 8.86 1j00A1 LEU 7 HA 0.05 0.30 0.83 -0.75 4.35 4.77 1j00A1 LEU 7 HB2 0.06 0.04 -0.08 -0.04 1.64 1.61 1j00A1 LEU 7 HB3 0.07 -0.06 0.14 -0.04 1.64 1.74 1j00A1 LEU 7 HG 0.05 -0.09 -0.16 -0.04 1.64 1.40 1j00A1 LEU 7 HD13 0.05 0.08 0.00 -0.04 0.93 1.02 1j00A1 LEU 7 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1j00A1 GLY 8 H 0.05 0.33 -0.02 -0.55 8.43 8.25 1j00A1 GLY 8 HA2 0.11 0.29 0.73 -0.51 4.01 4.63 1j00A1 GLY 8 HA3 0.12 -0.02 0.24 -0.51 4.01 3.84 1j00A1 ASP 9 H 0.14 0.21 0.04 -0.55 8.40 8.24 1j00A1 ASP 9 HA 0.09 0.33 0.78 -0.75 4.63 5.08 1j00A1 ASP 9 HB2 0.12 -0.12 0.16 -0.04 2.71 2.83 1j00A1 ASP 9 HB3 0.11 0.15 0.03 -0.04 2.70 2.95 1j00A1 LEU 11 HA 0.32 0.01 0.28 -0.75 4.35 4.20 1j00A1 LEU 11 HB2 0.28 -0.04 -0.14 -0.04 1.64 1.70 1j00A1 LEU 11 HB3 0.37 0.04 -0.01 -0.04 1.64 2.00 1j00A1 LEU 11 HG 0.16 -0.09 0.05 -0.04 1.64 1.71 1j00A1 LEU 11 HD13 0.09 0.01 -0.02 -0.04 0.93 0.96 1j00A1 LEU 11 HD23 0.09 0.02 0.06 -0.04 0.89 1.02 1j00A1 SER 12 H 0.20 0.39 0.38 -0.55 8.46 8.89 1j00A1 SER 12 HA 0.11 0.19 0.93 -0.75 4.49 4.97 1j00A1 SER 12 HB2 0.08 -0.02 -0.06 -0.04 3.95 3.92 1j00A1 SER 12 HB3 -0.17 0.02 -0.08 -0.04 3.93 3.66 1j00A1 ALA 13 H 0.05 0.52 0.09 -0.55 8.40 8.51 1j00A1 ALA 13 HA -0.11 0.12 0.48 -0.75 4.34 4.08 1j00A1 ALA 13 HB3 0.00 -0.04 -0.20 -0.04 1.41 1.13 1j00A1 GLY 14 H 0.07 -0.01 -0.56 -0.55 8.43 7.38 1j00A1 GLY 14 HA2 0.09 0.03 0.13 -0.51 4.01 3.74 1j00A1 GLY 14 HA3 -0.00 0.22 0.48 -0.51 4.01 4.20 1j00A1 TYR 15 H 0.15 0.28 -0.01 -0.55 8.29 8.16 1j00A1 TYR 15 HA -0.09 0.13 0.87 -0.75 4.56 4.72 1j00A1 TYR 15 HB2 -0.21 -0.01 -0.06 -0.04 3.06 2.75 1j00A1 TYR 15 HB3 -0.11 0.05 0.09 -0.04 2.98 2.97 1j00A1 TYR 15 HD2 -0.19 -0.01 -0.06 -0.04 7.15 6.84 1j00A1 TYR 15 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.68 1j00A1 ARG 16 H -0.41 0.18 0.08 -0.55 8.46 7.76 1j00A1 ARG 16 HA -0.28 0.02 0.30 -0.75 4.34 3.63 1j00A1 ARG 16 HB2 -0.12 0.28 0.20 -0.04 1.90 2.21 1j00A1 ARG 16 HB3 -0.14 -0.02 0.23 -0.04 1.80 1.82 1j00A1 ARG 16 HG2 -1.32 -0.09 -0.32 -0.04 1.67 -0.10 1j00A1 ARG 16 HG3 -0.17 -0.02 -0.06 -0.04 1.67 1.38 1j00A1 ARG 16 HD2 -0.22 0.03 0.03 -0.04 3.22 3.02 1j00A1 ARG 16 HD3 -0.52 -0.00 0.02 -0.04 3.22 2.68 1j00A1 MET 17 H -0.09 0.29 -0.31 -0.55 8.47 7.82 1j00A1 MET 17 HA -0.05 0.09 0.46 -0.75 4.52 4.27 1j00A1 MET 17 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.08 1j00A1 MET 17 HB3 -0.01 0.08 -0.25 -0.04 2.03 1.81 1j00A1 MET 17 HG2 -0.01 -0.19 -0.39 -0.04 2.63 2.01 1j00A1 MET 17 HG3 -0.03 0.25 -0.42 -0.04 2.56 2.32 1j00A1 MET 17 HE3 0.06 0.01 -0.22 -0.04 2.10 1.91 1j00A1 SER 18 H -0.04 0.10 0.09 -0.55 8.46 8.07 1j00A1 SER 18 HA -0.04 0.15 0.53 -0.75 4.49 4.37 1j00A1 SER 18 HB2 -0.04 0.01 0.14 -0.04 3.95 4.02 1j00A1 SER 18 HB3 -0.03 0.07 0.11 -0.04 3.93 4.03 1j00A1 ALA 19 H -0.05 0.16 0.22 -0.55 8.40 8.18 1j00A1 ALA 19 HA -0.09 0.31 0.49 -0.75 4.34 4.30 1j00A1 ALA 19 HB3 -0.08 0.02 0.18 -0.04 1.41 1.49 1j00A1 SER 20 H -0.05 0.01 -0.20 -0.55 8.46 7.67 1j00A1 SER 20 HA -0.07 0.13 0.38 -0.75 4.49 4.18 1j00A1 SER 20 HB2 -0.04 0.08 0.06 -0.04 3.95 4.00 1j00A1 SER 20 HB3 -0.04 -0.02 0.08 -0.04 3.93 3.91 1j00A1 ALA 21 H -0.06 0.22 -0.51 -0.55 8.40 7.52 1j00A1 ALA 21 HA -0.05 0.17 0.70 -0.75 4.34 4.41 1j00A1 ALA 21 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.35 1j00A1 ALA 22 H -0.10 0.30 -0.27 -0.55 8.40 7.78 1j00A1 ALA 22 HA -0.05 0.01 0.42 -0.75 4.34 3.96 1j00A1 ALA 22 HB3 -0.20 0.05 -0.09 -0.04 1.41 1.13 1j00A1 TRP 23 H 0.01 0.12 0.12 -0.55 7.97 7.68 1j00A1 TRP 23 HA -0.17 0.05 0.24 -0.75 4.62 3.98 1j00A1 TRP 23 HB2 -0.27 -0.03 0.01 -0.04 3.23 2.90 1j00A1 TRP 23 HB3 -0.25 0.00 0.17 -0.04 3.23 3.12 1j00A1 TRP 23 HD1 -0.21 -0.03 0.07 -0.04 7.22 7.00 1j00A1 TRP 23 HE1 -0.06 0.27 0.09 -0.04 10.20 10.45 1j00A1 TRP 23 HE3 -0.26 -0.06 -0.40 -0.04 7.59 6.82 1j00A1 TRP 23 HZ2 0.05 -0.06 -0.12 -0.04 7.44 7.27 1j00A1 TRP 23 HZ3 -0.20 0.04 -0.14 -0.04 7.13 6.80 1j00A1 TRP 23 HH2 -0.03 0.02 -0.12 -0.04 7.19 7.02 1j00A1 PRO 24 HA -0.46 0.08 0.45 -0.51 4.44 3.99 1j00A1 PRO 24 HB2 -0.51 0.06 -0.05 -0.04 2.28 1.74 1j00A1 PRO 24 HB3 -0.64 0.02 -0.03 -0.04 2.02 1.33 1j00A1 PRO 24 HG2 -1.06 0.17 0.03 -0.04 2.03 1.13 1j00A1 PRO 24 HG3 -3.23 -0.02 -0.02 -0.04 2.03 -1.28 1j00A1 PRO 24 HD2 -0.73 0.16 -0.19 -0.04 3.68 2.89 1j00A1 PRO 24 HD3 -2.05 -0.02 0.04 -0.04 3.65 1.57 1j00A1 ALA 25 H -0.27 0.46 -0.21 -0.55 8.40 7.84 1j00A1 ALA 25 HA -0.13 0.06 0.47 -0.75 4.34 3.99 1j00A1 ALA 25 HB3 -0.11 0.06 0.05 -0.04 1.41 1.36 1j00A1 LEU 26 H -0.11 0.24 -0.27 -0.55 8.37 7.69 1j00A1 LEU 26 HA -0.07 0.08 0.46 -0.75 4.35 4.06 1j00A1 LEU 26 HB2 -0.04 0.07 0.05 -0.04 1.64 1.67 1j00A1 LEU 26 HB3 -0.07 -0.04 -0.01 -0.04 1.64 1.48 1j00A1 LEU 26 HG -0.06 0.14 -0.22 -0.04 1.64 1.46 1j00A1 LEU 26 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1j00A1 LEU 26 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 1j00A1 LEU 27 H -0.12 0.47 -0.18 -0.55 8.37 7.99 1j00A1 LEU 27 HA -0.36 0.02 0.38 -0.75 4.35 3.64 1j00A1 LEU 27 HB2 -0.15 -0.03 0.08 -0.04 1.64 1.50 1j00A1 LEU 27 HB3 -0.22 0.08 0.13 -0.04 1.64 1.59 1j00A1 LEU 27 HG -1.05 0.06 -0.32 -0.04 1.64 0.28 1j00A1 LEU 27 HD13 -1.49 0.01 -0.01 -0.04 0.93 -0.61 1j00A1 LEU 27 HD23 -0.41 -0.02 -0.13 -0.04 0.89 0.29 1j00A1 ASN 28 H -0.16 0.41 -0.24 -0.55 8.53 7.99 1j00A1 ASN 28 HA 0.01 0.09 0.48 -0.75 4.76 4.58 1j00A1 ASN 28 HB2 -0.07 0.04 0.20 -0.04 2.88 3.01 1j00A1 ASN 28 HB3 -0.06 0.07 0.15 -0.04 2.79 2.91 1j00A1 ASN 28 HD21 0.02 -0.03 0.01 -0.04 7.03 6.98 1j00A1 ASN 28 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 1j00A1 ASP 29 H -0.07 0.26 -0.38 -0.55 8.40 7.66 1j00A1 ASP 29 HA 0.02 0.08 0.38 -0.75 4.63 4.35 1j00A1 ASP 29 HB2 -0.03 0.09 0.08 -0.04 2.71 2.81 1j00A1 ASP 29 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.59 1j00A1 LYS 30 H -0.08 0.29 -0.29 -0.55 8.42 7.78 1j00A1 LYS 30 HA 0.06 -0.00 0.45 -0.75 4.32 4.07 1j00A1 LYS 30 HB2 -0.08 -0.04 0.07 -0.04 1.87 1.78 1j00A1 LYS 30 HB3 -0.26 0.12 0.06 -0.04 1.79 1.67 1j00A1 LYS 30 HG2 0.21 0.02 -0.01 -0.04 1.46 1.63 1j00A1 LYS 30 HG3 0.06 -0.05 0.06 -0.04 1.46 1.48 1j00A1 LYS 30 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.49 1j00A1 LYS 30 HD3 -0.13 0.02 -0.04 -0.04 1.68 1.48 1j00A1 LYS 30 HE2 0.14 0.02 -0.02 -0.04 2.99 3.09 1j00A1 LYS 30 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.96 1j00A1 TRP 31 H 0.16 0.29 -0.64 -0.55 7.97 7.23 1j00A1 TRP 31 HA 0.08 0.13 0.77 -0.75 4.62 4.85 1j00A1 TRP 31 HB2 -0.02 0.10 0.14 -0.04 3.23 3.41 1j00A1 TRP 31 HB3 0.06 -0.09 0.13 -0.04 3.23 3.29 1j00A1 TRP 31 HD1 -0.03 0.22 -0.54 -0.04 7.22 6.83 1j00A1 TRP 31 HE1 -0.26 -0.04 -0.07 -0.04 10.20 9.79 1j00A1 TRP 31 HE3 -0.09 0.05 -0.17 -0.04 7.59 7.34 1j00A1 TRP 31 HZ2 -0.31 0.05 -0.02 -0.04 7.44 7.11 1j00A1 TRP 31 HZ3 -0.17 -0.03 -0.16 -0.04 7.13 6.73 1j00A1 TRP 31 HH2 -0.26 -0.03 -0.16 -0.04 7.19 6.69 1j00A1 SER 33 HA 0.06 -0.01 0.24 -0.75 4.49 4.02 1j00A1 SER 33 HB2 0.04 -0.04 0.14 -0.04 3.95 4.06 1j00A1 SER 33 HB3 0.03 -0.03 0.16 -0.04 3.93 4.04 1j00A1 LYS 34 H 0.12 0.40 -0.97 -0.55 8.42 7.42 1j00A1 LYS 34 HA 0.04 0.06 0.46 -0.75 4.32 4.13 1j00A1 LYS 34 HB2 0.02 0.10 -0.32 -0.04 1.87 1.64 1j00A1 LYS 34 HB3 0.11 -0.16 0.12 -0.04 1.79 1.82 1j00A1 LYS 34 HG2 -0.09 -0.05 0.04 -0.04 1.46 1.33 1j00A1 LYS 34 HG3 -0.06 0.02 0.08 -0.04 1.46 1.46 1j00A1 LYS 34 HD2 -0.17 0.03 0.01 -0.04 1.69 1.52 1j00A1 LYS 34 HD3 -0.57 -0.02 0.03 -0.04 1.68 1.08 1j00A1 LYS 34 HE2 -0.37 0.00 0.02 -0.04 2.99 2.60 1j00A1 LYS 34 HE3 -0.17 -0.00 0.02 -0.04 2.99 2.79 1j00A1 THR 35 H 0.13 0.05 0.09 -0.55 8.28 8.00 1j00A1 THR 35 HA 0.18 0.07 0.42 -0.75 4.39 4.31 1j00A1 THR 35 HB 0.07 -0.02 0.05 -0.04 4.32 4.38 1j00A1 THR 35 HG23 0.27 0.00 -0.23 -0.04 1.22 1.21 1j00A1 SER 36 H 0.20 0.71 0.31 -0.55 8.46 9.13 1j00A1 SER 36 HA 0.15 0.16 0.80 -0.75 4.49 4.83 1j00A1 SER 36 HB2 0.09 0.08 0.06 -0.04 3.95 4.14 1j00A1 SER 36 HB3 0.11 0.04 0.17 -0.04 3.93 4.21 1j00A1 VAL 37 H 0.10 0.24 0.20 -0.55 8.24 8.23 1j00A1 VAL 37 HA 0.11 0.25 1.00 -0.75 4.13 4.73 1j00A1 VAL 37 HB -0.03 -0.01 0.15 -0.04 2.12 2.19 1j00A1 VAL 37 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.65 1j00A1 VAL 37 HG23 0.13 0.04 -0.20 -0.04 0.95 0.88 1j00A1 VAL 38 H -0.01 0.68 0.29 -0.55 8.24 8.64 1j00A1 VAL 38 HA -0.10 0.13 0.89 -0.75 4.13 4.30 1j00A1 VAL 38 HB -0.22 -0.00 0.15 -0.04 2.12 2.00 1j00A1 VAL 38 HG13 -0.52 -0.02 -0.16 -0.04 0.97 0.23 1j00A1 VAL 38 HG23 -0.20 0.03 -0.18 -0.04 0.95 0.56 1j00A1 ASN 39 H -0.11 0.22 0.06 -0.55 8.53 8.15 1j00A1 ASN 39 HA -0.12 0.11 0.76 -0.75 4.76 4.76 1j00A1 ASN 39 HB2 -0.22 0.03 0.00 -0.04 2.88 2.65 1j00A1 ASN 39 HB3 -0.14 -0.01 0.22 -0.04 2.79 2.82 1j00A1 ASN 39 HD21 -0.28 0.27 -0.09 -0.04 7.03 6.89 1j00A1 ASN 39 HD22 -0.24 -0.02 0.05 -0.04 7.74 7.48 1j00A1 ALA 40 H -0.04 0.52 0.23 -0.55 8.40 8.56 1j00A1 ALA 40 HA -0.01 0.13 0.75 -0.75 4.34 4.46 1j00A1 ALA 40 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1j00A1 SER 41 H -0.04 0.32 -0.34 -0.55 8.46 7.85 1j00A1 SER 41 HA 0.03 0.31 1.02 -0.75 4.49 5.09 1j00A1 SER 41 HB2 -0.04 -0.01 -0.21 -0.04 3.95 3.66 1j00A1 SER 41 HB3 0.03 0.02 -0.44 -0.04 3.93 3.50 1j00A1 ILE 42 H 0.05 0.46 0.29 -0.55 8.25 8.50 1j00A1 ILE 42 HA 0.02 0.19 0.96 -0.75 4.18 4.59 1j00A1 ILE 42 HB 0.04 -0.09 0.08 -0.04 1.89 1.88 1j00A1 ILE 42 HG12 0.02 0.12 -0.20 -0.04 1.49 1.39 1j00A1 ILE 42 HG13 0.03 -0.02 -0.44 -0.04 1.21 0.74 1j00A1 ILE 42 HG23 0.03 0.05 -0.05 -0.04 0.93 0.93 1j00A1 ILE 42 HD13 0.03 0.00 -0.07 -0.04 0.88 0.79 1j00A1 SER 43 H 0.04 0.23 0.11 -0.55 8.46 8.30 1j00A1 SER 43 HA 0.11 -0.11 0.40 -0.75 4.49 4.13 1j00A1 SER 43 HB2 0.08 0.17 0.10 -0.04 3.95 4.26 1j00A1 SER 43 HB3 0.06 0.03 0.12 -0.04 3.93 4.09 1j00A1 GLY 44 H 0.11 0.07 0.20 -0.55 8.43 8.27 1j00A1 GLY 44 HA2 0.10 -0.01 0.34 -0.51 4.01 3.93 1j00A1 GLY 44 HA3 0.08 0.18 0.57 -0.51 4.01 4.33 1j00A1 ASP 45 H 0.08 0.51 -0.26 -0.55 8.40 8.18 1j00A1 ASP 45 HA 0.08 -0.02 0.38 -0.75 4.63 4.31 1j00A1 ASP 45 HB2 0.07 0.26 0.21 -0.04 2.71 3.21 1j00A1 ASP 45 HB3 0.08 -0.01 -0.12 -0.04 2.70 2.60 1j00A1 THR 46 H 0.11 0.09 0.21 -0.55 8.28 8.14 1j00A1 THR 46 HA 0.14 0.07 0.63 -0.75 4.39 4.48 1j00A1 THR 46 HB 0.25 -0.10 0.14 -0.04 4.32 4.58 1j00A1 THR 46 HG23 0.18 0.07 -0.01 -0.04 1.22 1.41 1j00A1 SER 47 H 0.12 0.14 0.14 -0.55 8.46 8.31 1j00A1 SER 47 HA 0.06 0.16 0.33 -0.75 4.49 4.28 1j00A1 SER 47 HB2 -0.00 0.13 -0.05 -0.04 3.95 3.99 1j00A1 SER 47 HB3 0.07 0.01 0.01 -0.04 3.93 3.98 1j00A1 GLN 48 H 0.00 -0.01 -0.25 -0.55 8.47 7.67 1j00A1 GLN 48 HA -0.06 0.19 0.48 -0.75 4.36 4.22 1j00A1 GLN 48 HB2 -0.30 -0.02 0.04 -0.04 2.15 1.83 1j00A1 GLN 48 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 1j00A1 GLN 48 HG2 0.02 0.05 -0.18 -0.04 2.40 2.25 1j00A1 GLN 48 HG3 -0.06 0.05 0.02 -0.04 2.39 2.36 1j00A1 GLN 48 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.89 1j00A1 GLN 48 HE22 -0.08 0.03 -0.02 -0.04 7.69 7.57 1j00A1 GLN 49 H 0.08 -0.04 -0.19 -0.55 8.47 7.78 1j00A1 GLN 49 HA 0.05 0.12 0.39 -0.75 4.36 4.16 1j00A1 GLN 49 HB2 0.08 -0.07 0.12 -0.04 2.15 2.24 1j00A1 GLN 49 HB3 0.06 0.12 0.02 -0.04 2.02 2.18 1j00A1 GLN 49 HG2 0.08 0.11 0.02 -0.04 2.40 2.56 1j00A1 GLN 49 HG3 0.11 -0.13 0.05 -0.04 2.39 2.38 1j00A1 GLN 49 HE21 0.06 0.07 -0.04 -0.04 6.97 7.02 1j00A1 GLN 49 HE22 0.06 0.04 -0.01 -0.04 7.69 7.73 1j00A1 GLY 50 H 0.05 0.25 -0.50 -0.55 8.43 7.68 1j00A1 GLY 50 HA2 0.04 0.12 0.45 -0.51 4.01 4.11 1j00A1 GLY 50 HA3 0.04 0.05 0.18 -0.51 4.01 3.78 1j00A1 LEU 51 H 0.01 0.38 -0.11 -0.55 8.37 8.10 1j00A1 LEU 51 HA 0.01 0.05 0.36 -0.75 4.35 4.01 1j00A1 LEU 51 HB2 -0.01 0.02 0.12 -0.04 1.64 1.72 1j00A1 LEU 51 HB3 -0.01 0.03 0.18 -0.04 1.64 1.80 1j00A1 LEU 51 HG -0.00 0.02 -0.24 -0.04 1.64 1.38 1j00A1 LEU 51 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1j00A1 LEU 51 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 1j00A1 ALA 52 H 0.02 0.34 -0.39 -0.55 8.40 7.82 1j00A1 ALA 52 HA 0.01 0.05 0.42 -0.75 4.34 4.07 1j00A1 ALA 52 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1j00A1 ARG 53 H 0.03 0.34 -0.34 -0.55 8.46 7.94 1j00A1 ARG 53 HA 0.02 0.07 0.65 -0.75 4.34 4.33 1j00A1 ARG 53 HB2 0.04 0.11 0.10 -0.04 1.90 2.11 1j00A1 ARG 53 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 1j00A1 ARG 53 HG2 0.03 -0.05 -0.04 -0.04 1.67 1.57 1j00A1 ARG 53 HG3 0.03 0.21 0.07 -0.04 1.67 1.94 1j00A1 ARG 53 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1j00A1 ARG 53 HD3 0.03 -0.08 -0.04 -0.04 3.22 3.10 1j00A1 LEU 54 H 0.02 0.27 -0.28 -0.55 8.37 7.85 1j00A1 LEU 54 HA 0.04 -0.01 0.27 -0.75 4.35 3.89 1j00A1 LEU 54 HB2 0.02 -0.02 0.07 -0.04 1.64 1.66 1j00A1 LEU 54 HB3 0.01 0.18 0.13 -0.04 1.64 1.92 1j00A1 LEU 54 HG 0.02 0.02 -0.26 -0.04 1.64 1.37 1j00A1 LEU 54 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1j00A1 LEU 54 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1j00A1 PRO 55 HA 0.01 0.06 0.36 -0.51 4.44 4.37 1j00A1 PRO 55 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 1j00A1 PRO 55 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1j00A1 PRO 55 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 1j00A1 PRO 55 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1j00A1 PRO 55 HD2 0.01 0.22 -0.39 -0.04 3.68 3.48 1j00A1 PRO 55 HD3 0.01 0.31 0.10 -0.04 3.65 4.03 1j00A1 ALA 56 H 0.01 0.20 -0.17 -0.55 8.40 7.89 1j00A1 ALA 56 HA -0.01 0.03 0.37 -0.75 4.34 3.98 1j00A1 ALA 56 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1j00A1 LEU 57 H 0.03 0.42 -0.17 -0.55 8.37 8.10 1j00A1 LEU 57 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 1j00A1 LEU 57 HB2 0.07 0.12 0.11 -0.04 1.64 1.90 1j00A1 LEU 57 HB3 0.16 -0.05 -0.05 -0.04 1.64 1.67 1j00A1 LEU 57 HG 0.06 0.08 0.03 -0.04 1.64 1.76 1j00A1 LEU 57 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.75 1j00A1 LEU 57 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.96 1j00A1 LEU 58 H 0.03 0.66 -0.07 -0.55 8.37 8.45 1j00A1 LEU 58 HA 0.05 0.04 0.44 -0.75 4.35 4.12 1j00A1 LEU 58 HB2 0.01 0.07 0.16 -0.04 1.64 1.84 1j00A1 LEU 58 HB3 0.01 0.05 0.01 -0.04 1.64 1.66 1j00A1 LEU 58 HG 0.03 0.01 -0.04 -0.04 1.64 1.61 1j00A1 LEU 58 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1j00A1 LEU 58 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1j00A1 LYS 59 H -0.01 0.48 0.01 -0.55 8.42 8.35 1j00A1 LYS 59 HA -0.02 0.08 0.40 -0.75 4.32 4.03 1j00A1 LYS 59 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 1j00A1 LYS 59 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 1j00A1 LYS 59 HG2 -0.02 0.29 0.18 -0.04 1.46 1.87 1j00A1 LYS 59 HG3 -0.03 0.02 -0.10 -0.04 1.46 1.30 1j00A1 LYS 59 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1j00A1 LYS 59 HD3 -0.01 -0.11 -0.12 -0.04 1.68 1.40 1j00A1 LYS 59 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1j00A1 LYS 59 HE3 -0.01 0.03 0.00 -0.04 2.99 2.96 1j00A1 GLN 60 H -0.07 0.18 -0.78 -0.55 8.47 7.26 1j00A1 GLN 60 HA -0.12 0.10 0.84 -0.75 4.36 4.44 1j00A1 GLN 60 HB2 -0.15 -0.08 0.02 -0.04 2.15 1.89 1j00A1 GLN 60 HB3 -0.27 0.09 0.16 -0.04 2.02 1.96 1j00A1 GLN 60 HG2 -0.35 -0.11 -0.07 -0.04 2.40 1.83 1j00A1 GLN 60 HG3 -0.95 0.03 -0.31 -0.04 2.39 1.13 1j00A1 GLN 60 HE21 -0.08 -0.05 0.03 -0.04 6.97 6.82 1j00A1 GLN 60 HE22 -0.20 0.03 -0.06 -0.04 7.69 7.42 1j00A1 HIS 61 H -0.03 0.59 0.17 -0.55 8.41 8.60 1j00A1 HIS 61 HA 0.00 0.16 0.85 -0.75 4.63 4.89 1j00A1 HIS 61 HB2 0.01 0.07 0.05 -0.04 3.26 3.36 1j00A1 HIS 61 HB3 0.02 -0.05 0.01 -0.04 3.20 3.14 1j00A1 HIS 61 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1j00A1 HIS 61 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.60 1j00A1 GLN 62 H 0.03 0.48 0.09 -0.55 8.47 8.52 1j00A1 GLN 62 HA -0.00 0.09 0.36 -0.75 4.36 4.06 1j00A1 GLN 62 HB2 -0.01 0.04 -0.08 -0.04 2.15 2.06 1j00A1 GLN 62 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.05 1j00A1 GLN 62 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 1j00A1 GLN 62 HG3 -0.01 0.00 -0.35 -0.04 2.39 1.99 1j00A1 GLN 62 HE21 -0.02 -0.10 -0.02 -0.04 6.97 6.79 1j00A1 GLN 62 HE22 -0.02 0.10 -0.04 -0.04 7.69 7.69 1j00A1 PRO 63 HA -0.04 0.04 0.60 -0.51 4.44 4.52 1j00A1 PRO 63 HB2 0.06 0.10 0.00 -0.04 2.28 2.41 1j00A1 PRO 63 HB3 0.06 -0.07 -0.12 -0.04 2.02 1.86 1j00A1 PRO 63 HG2 0.02 0.04 -0.14 -0.04 2.03 1.91 1j00A1 PRO 63 HG3 0.07 -0.08 -0.10 -0.04 2.03 1.88 1j00A1 PRO 63 HD2 0.03 0.11 0.14 -0.04 3.68 3.92 1j00A1 PRO 63 HD3 0.10 0.00 -0.11 -0.04 3.65 3.60 1j00A1 ARG 64 H -0.36 0.26 0.41 -0.55 8.46 8.21 1j00A1 ARG 64 HA -0.41 0.23 0.74 -0.75 4.34 4.14 1j00A1 ARG 64 HB2 -1.93 -0.06 0.23 -0.04 1.90 0.10 1j00A1 ARG 64 HB3 -1.69 0.01 0.10 -0.04 1.80 0.18 1j00A1 ARG 64 HG2 -0.40 0.12 0.08 -0.04 1.67 1.42 1j00A1 ARG 64 HG3 -0.57 -0.10 0.15 -0.04 1.67 1.11 1j00A1 ARG 64 HD2 -0.41 0.04 0.10 -0.04 3.22 2.91 1j00A1 ARG 64 HD3 -0.27 -0.02 0.06 -0.04 3.22 2.95 1j00A1 TRP 65 H -0.04 0.29 0.25 -0.55 7.97 7.93 1j00A1 TRP 65 HA 0.04 0.28 1.04 -0.75 4.62 5.22 1j00A1 TRP 65 HB2 0.07 -0.14 0.00 -0.04 3.23 3.12 1j00A1 TRP 65 HB3 0.06 0.09 0.01 -0.04 3.23 3.34 1j00A1 TRP 65 HD1 0.03 0.04 -0.00 -0.04 7.22 7.25 1j00A1 TRP 65 HE1 0.01 0.06 0.05 -0.04 10.20 10.27 1j00A1 TRP 65 HE3 0.07 -0.04 -0.20 -0.04 7.59 7.38 1j00A1 TRP 65 HZ2 -0.02 0.13 0.02 -0.04 7.44 7.54 1j00A1 TRP 65 HZ3 0.04 -0.05 -0.31 -0.04 7.13 6.77 1j00A1 TRP 65 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.08 1j00A1 VAL 66 H 0.21 0.66 0.14 -0.55 8.24 8.70 1j00A1 VAL 66 HA 0.15 0.24 1.09 -0.75 4.13 4.85 1j00A1 VAL 66 HB 0.08 -0.04 -0.02 -0.04 2.12 2.11 1j00A1 VAL 66 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.71 1j00A1 VAL 66 HG23 0.07 0.01 -0.30 -0.04 0.95 0.69 1j00A1 LEU 67 H 0.15 0.73 0.29 -0.55 8.37 8.98 1j00A1 LEU 67 HA 0.13 0.28 0.92 -0.75 4.35 4.92 1j00A1 LEU 67 HB2 0.16 0.03 -0.02 -0.04 1.64 1.78 1j00A1 LEU 67 HB3 0.17 -0.07 0.14 -0.04 1.64 1.84 1j00A1 LEU 67 HG 0.20 -0.08 -0.42 -0.04 1.64 1.31 1j00A1 LEU 67 HD13 0.15 0.08 -0.12 -0.04 0.93 1.00 1j00A1 LEU 67 HD23 0.33 -0.02 -0.14 -0.04 0.89 1.01 1j00A1 VAL 68 H 0.10 0.70 0.30 -0.55 8.24 8.79 1j00A1 VAL 68 HA 0.09 0.20 0.84 -0.75 4.13 4.50 1j00A1 VAL 68 HB 0.07 -0.02 0.14 -0.04 2.12 2.26 1j00A1 VAL 68 HG13 0.06 -0.04 -0.09 -0.04 0.97 0.87 1j00A1 VAL 68 HG23 0.03 0.03 -0.15 -0.04 0.95 0.83 1j00A1 GLU 69 H 0.12 0.75 0.16 -0.55 8.60 9.09 1j00A1 GLU 69 HA 0.12 0.17 0.75 -0.75 4.29 4.57 1j00A1 GLU 69 HB2 0.23 0.10 -0.19 -0.04 2.09 2.19 1j00A1 GLU 69 HB3 0.20 -0.05 0.07 -0.04 1.99 2.17 1j00A1 GLU 69 HG2 0.16 0.05 -0.08 -0.04 2.34 2.43 1j00A1 GLU 69 HG3 0.33 0.04 -0.11 -0.04 2.34 2.56 1j00A1 LEU 70 H 0.14 0.40 0.05 -0.55 8.37 8.41 1j00A1 LEU 70 HA 0.12 0.07 0.69 -0.75 4.35 4.48 1j00A1 LEU 70 HB2 0.09 0.07 -0.08 -0.04 1.64 1.68 1j00A1 LEU 70 HB3 0.10 -0.18 -0.09 -0.04 1.64 1.43 1j00A1 LEU 70 HG 0.09 0.12 -0.57 -0.04 1.64 1.24 1j00A1 LEU 70 HD13 0.06 0.01 -0.14 -0.04 0.93 0.81 1j00A1 LEU 70 HD23 0.09 0.02 -0.27 -0.04 0.89 0.69 1j00A1 GLY 71 H 0.16 0.09 0.07 -0.55 8.43 8.20 1j00A1 GLY 71 HA2 0.26 -0.10 0.39 -0.51 4.01 4.04 1j00A1 GLY 71 HA3 0.36 0.38 0.88 -0.51 4.01 5.12 1j00A1 GLY 72 H 0.16 0.17 -0.18 -0.55 8.43 8.03 1j00A1 GLY 72 HA2 -0.02 0.15 0.26 -0.51 4.01 3.89 1j00A1 GLY 72 HA3 0.02 0.07 0.23 -0.51 4.01 3.83 1j00A1 ASN 73 H 0.12 -0.09 -0.31 -0.55 8.53 7.70 1j00A1 ASN 73 HA 0.06 0.21 0.56 -0.75 4.76 4.84 1j00A1 ASN 73 HB2 0.12 -0.04 -0.06 -0.04 2.88 2.86 1j00A1 ASN 73 HB3 0.10 0.00 -0.09 -0.04 2.79 2.76 1j00A1 ASN 73 HD21 0.11 -0.25 -0.06 -0.04 7.03 6.79 1j00A1 ASN 73 HD22 0.11 0.80 -0.22 -0.04 7.74 8.39 1j00A1 ASP 74 H 0.17 0.10 -0.20 -0.55 8.40 7.93 1j00A1 ASP 74 HA 0.23 -0.18 0.52 -0.75 4.63 4.44 1j00A1 ASP 74 HB2 0.33 0.30 0.15 -0.04 2.71 3.45 1j00A1 ASP 74 HB3 0.33 -0.05 0.01 -0.04 2.70 2.94 1j00A1 GLY 75 H 0.13 -0.25 0.36 -0.55 8.43 8.12 1j00A1 GLY 75 HA2 0.08 0.06 0.39 -0.51 4.01 4.04 1j00A1 GLY 75 HA3 0.26 0.29 0.86 -0.51 4.01 4.91 1j00A1 LEU 76 H 0.08 -0.13 0.32 -0.55 8.37 8.09 1j00A1 LEU 76 HA 0.00 0.24 0.90 -0.75 4.35 4.73 1j00A1 LEU 76 HB2 0.13 0.08 -0.04 -0.04 1.64 1.77 1j00A1 LEU 76 HB3 0.07 0.01 0.08 -0.04 1.64 1.75 1j00A1 LEU 76 HG 0.07 -0.02 0.03 -0.04 1.64 1.68 1j00A1 LEU 76 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 1j00A1 LEU 76 HD23 0.06 0.01 0.07 -0.04 0.89 1.00 1j00A1 ARG 77 H 0.01 -0.29 0.30 -0.55 8.46 7.93 1j00A1 ARG 77 HA -0.06 0.34 0.96 -0.75 4.34 4.82 1j00A1 ARG 77 HB2 0.02 0.08 0.04 -0.04 1.90 1.99 1j00A1 ARG 77 HB3 -0.04 -0.17 0.09 -0.04 1.80 1.64 1j00A1 ARG 77 HG2 -0.20 -0.02 -0.12 -0.04 1.67 1.29 1j00A1 ARG 77 HG3 -0.08 0.09 0.11 -0.04 1.67 1.76 1j00A1 ARG 77 HD2 0.09 -0.13 -0.00 -0.04 3.22 3.14 1j00A1 ARG 77 HD3 0.03 0.04 -0.00 -0.04 3.22 3.24 1j00A1 GLY 78 H -0.17 -0.28 0.17 -0.55 8.43 7.61 1j00A1 GLY 78 HA2 -0.18 0.10 0.19 -0.51 4.01 3.61 1j00A1 GLY 78 HA3 -0.37 0.29 0.96 -0.51 4.01 4.39 1j00A1 PHE 79 H -0.02 -0.10 0.25 -0.55 8.34 7.92 1j00A1 PHE 79 HA 0.04 0.29 0.94 -0.75 4.62 5.13 1j00A1 PHE 79 HB2 0.09 -0.09 0.03 -0.04 3.15 3.13 1j00A1 PHE 79 HB3 0.07 -0.03 0.11 -0.04 3.06 3.17 1j00A1 PHE 79 HD2 0.05 -0.03 0.01 -0.04 7.28 7.27 1j00A1 PHE 79 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 1j00A1 PHE 79 HZ 0.03 0.07 -0.07 -0.04 7.32 7.31 1j00A1 GLN 80 H 0.23 0.10 0.22 -0.55 8.47 8.48 1j00A1 GLN 80 HA 0.20 0.34 0.92 -0.75 4.36 5.07 1j00A1 GLN 80 HB2 0.11 -0.08 0.13 -0.04 2.15 2.27 1j00A1 GLN 80 HB3 0.13 0.05 0.14 -0.04 2.02 2.30 1j00A1 GLN 80 HG2 0.07 -0.03 -0.22 -0.04 2.40 2.19 1j00A1 GLN 80 HG3 0.05 0.06 -0.01 -0.04 2.39 2.45 1j00A1 GLN 80 HE21 -0.12 0.04 -0.01 -0.04 6.97 6.84 1j00A1 GLN 80 HE22 -0.01 -0.04 -0.25 -0.04 7.69 7.34 1j00A1 PRO 81 HA 0.20 0.08 0.38 -0.51 4.44 4.59 1j00A1 PRO 81 HB2 0.12 0.03 -0.00 -0.04 2.28 2.39 1j00A1 PRO 81 HB3 0.11 0.19 -0.09 -0.04 2.02 2.19 1j00A1 PRO 81 HG2 0.31 0.07 0.05 -0.04 2.03 2.42 1j00A1 PRO 81 HG3 0.39 0.10 0.06 -0.04 2.03 2.53 1j00A1 PRO 81 HD2 0.23 0.11 0.20 -0.04 3.68 4.18 1j00A1 PRO 81 HD3 0.45 0.20 0.23 -0.04 3.65 4.49 1j00A1 GLN 82 H 0.10 0.06 -0.43 -0.55 8.47 7.65 1j00A1 GLN 82 HA 0.02 0.15 0.40 -0.75 4.36 4.18 1j00A1 GLN 82 HB2 0.06 -0.06 0.04 -0.04 2.15 2.14 1j00A1 GLN 82 HB3 0.03 0.09 0.02 -0.04 2.02 2.13 1j00A1 GLN 82 HG2 0.05 0.08 0.01 -0.04 2.40 2.50 1j00A1 GLN 82 HG3 0.08 -0.12 0.03 -0.04 2.39 2.34 1j00A1 GLN 82 HE21 0.04 0.06 0.01 -0.04 6.97 7.04 1j00A1 GLN 82 HE22 0.07 -0.07 0.02 -0.04 7.69 7.66 1j00A1 GLN 83 H 0.08 0.07 -0.02 -0.55 8.47 8.06 1j00A1 GLN 83 HA -0.02 0.12 0.48 -0.75 4.36 4.20 1j00A1 GLN 83 HB2 0.14 -0.14 0.26 -0.04 2.15 2.37 1j00A1 GLN 83 HB3 -0.13 0.02 0.04 -0.04 2.02 1.90 1j00A1 GLN 83 HG2 0.05 0.09 0.07 -0.04 2.40 2.58 1j00A1 GLN 83 HG3 0.08 -0.01 0.07 -0.04 2.39 2.48 1j00A1 GLN 83 HE21 0.34 0.16 0.11 -0.04 6.97 7.54 1j00A1 GLN 83 HE22 0.29 0.03 0.05 -0.04 7.69 8.02 1j00A1 THR 84 H 0.08 0.58 -0.08 -0.55 8.28 8.31 1j00A1 THR 84 HA -0.03 -0.09 0.37 -0.75 4.39 3.88 1j00A1 THR 84 HB 0.08 0.11 0.08 -0.04 4.32 4.56 1j00A1 THR 84 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1j00A1 GLU 85 H -0.04 0.67 -0.17 -0.55 8.60 8.52 1j00A1 GLU 85 HA -0.17 0.02 0.35 -0.75 4.29 3.74 1j00A1 GLU 85 HB2 -0.09 0.06 0.17 -0.04 2.09 2.19 1j00A1 GLU 85 HB3 -0.04 0.09 0.16 -0.04 1.99 2.16 1j00A1 GLU 85 HG2 -0.03 -0.01 -0.15 -0.04 2.34 2.10 1j00A1 GLU 85 HG3 -0.10 0.02 0.08 -0.04 2.34 2.30 1j00A1 GLN 86 H -0.04 0.38 -0.23 -0.55 8.47 8.04 1j00A1 GLN 86 HA -0.01 0.08 0.52 -0.75 4.36 4.19 1j00A1 GLN 86 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 1j00A1 GLN 86 HB3 -0.04 0.04 0.20 -0.04 2.02 2.18 1j00A1 GLN 86 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 1j00A1 GLN 86 HG3 -0.03 -0.02 -0.18 -0.04 2.39 2.13 1j00A1 GLN 86 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 1j00A1 GLN 86 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1j00A1 THR 87 H -0.08 0.62 -0.02 -0.55 8.28 8.25 1j00A1 THR 87 HA -0.07 0.03 0.38 -0.75 4.39 3.98 1j00A1 THR 87 HB -0.09 0.04 0.10 -0.04 4.32 4.33 1j00A1 THR 87 HG23 -0.08 -0.06 -0.36 -0.04 1.22 0.68 1j00A1 LEU 88 H -0.08 0.60 -0.08 -0.55 8.37 8.25 1j00A1 LEU 88 HA -0.07 -0.02 0.38 -0.75 4.35 3.90 1j00A1 LEU 88 HB2 -0.15 0.14 0.06 -0.04 1.64 1.65 1j00A1 LEU 88 HB3 -0.13 0.01 -0.00 -0.04 1.64 1.49 1j00A1 LEU 88 HG -0.09 0.01 0.03 -0.04 1.64 1.56 1j00A1 LEU 88 HD13 -0.31 0.00 -0.07 -0.04 0.93 0.51 1j00A1 LEU 88 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1j00A1 ARG 89 H -0.06 0.33 -0.44 -0.55 8.46 7.74 1j00A1 ARG 89 HA -0.12 0.03 0.41 -0.75 4.34 3.91 1j00A1 ARG 89 HB2 0.07 0.07 0.17 -0.04 1.90 2.18 1j00A1 ARG 89 HB3 0.03 0.16 0.26 -0.04 1.80 2.21 1j00A1 ARG 89 HG2 0.19 -0.02 -0.19 -0.04 1.67 1.61 1j00A1 ARG 89 HG3 0.55 -0.00 0.03 -0.04 1.67 2.21 1j00A1 ARG 89 HD2 0.07 -0.04 0.01 -0.04 3.22 3.22 1j00A1 ARG 89 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.25 1j00A1 GLN 90 H -0.02 0.47 -0.09 -0.55 8.47 8.28 1j00A1 GLN 90 HA 0.02 0.04 0.44 -0.75 4.36 4.11 1j00A1 GLN 90 HB2 -0.01 0.09 0.18 -0.04 2.15 2.37 1j00A1 GLN 90 HB3 -0.01 0.00 -0.02 -0.04 2.02 1.95 1j00A1 GLN 90 HG2 0.02 -0.00 0.04 -0.04 2.40 2.41 1j00A1 GLN 90 HG3 0.00 -0.03 0.02 -0.04 2.39 2.34 1j00A1 GLN 90 HE21 0.03 0.02 0.00 -0.04 6.97 6.98 1j00A1 GLN 90 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1j00A1 ILE 91 H -0.06 0.40 -0.16 -0.55 8.25 7.89 1j00A1 ILE 91 HA -0.03 0.01 0.37 -0.75 4.18 3.77 1j00A1 ILE 91 HB -0.07 0.12 0.15 -0.04 1.89 2.06 1j00A1 ILE 91 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.43 1j00A1 ILE 91 HG13 -0.03 0.20 0.08 -0.04 1.21 1.42 1j00A1 ILE 91 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1j00A1 ILE 91 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 1j00A1 LEU 92 H -0.22 0.53 -0.18 -0.55 8.37 7.95 1j00A1 LEU 92 HA -0.18 0.01 0.37 -0.75 4.35 3.80 1j00A1 LEU 92 HB2 -1.20 0.14 0.13 -0.04 1.64 0.68 1j00A1 LEU 92 HB3 -0.81 0.02 0.04 -0.04 1.64 0.85 1j00A1 LEU 92 HG -0.34 0.28 0.10 -0.04 1.64 1.64 1j00A1 LEU 92 HD13 -0.64 -0.02 -0.07 -0.04 0.93 0.16 1j00A1 LEU 92 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.61 1j00A1 GLN 93 H -0.10 0.38 -0.21 -0.55 8.47 7.98 1j00A1 GLN 93 HA 0.14 0.04 0.46 -0.75 4.36 4.24 1j00A1 GLN 93 HB2 0.05 0.08 0.23 -0.04 2.15 2.47 1j00A1 GLN 93 HB3 0.09 -0.06 0.05 -0.04 2.02 2.06 1j00A1 GLN 93 HG2 0.46 -0.02 0.04 -0.04 2.40 2.84 1j00A1 GLN 93 HG3 0.23 0.40 0.12 -0.04 2.39 3.10 1j00A1 GLN 93 HE21 0.07 -0.06 -0.02 -0.04 6.97 6.92 1j00A1 GLN 93 HE22 0.13 0.03 -0.00 -0.04 7.69 7.81 1j00A1 ASP 94 H -0.01 0.73 0.01 -0.55 8.40 8.58 1j00A1 ASP 94 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 1j00A1 ASP 94 HB2 -0.00 0.08 0.10 -0.04 2.71 2.85 1j00A1 ASP 94 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 1j00A1 VAL 95 H -0.01 0.51 -0.27 -0.55 8.24 7.92 1j00A1 VAL 95 HA 0.01 0.01 0.37 -0.75 4.13 3.77 1j00A1 VAL 95 HB -0.01 0.11 0.12 -0.04 2.12 2.30 1j00A1 VAL 95 HG13 0.03 0.05 -0.37 -0.04 0.97 0.65 1j00A1 VAL 95 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 1j00A1 LYS 96 H 0.02 0.53 -0.02 -0.55 8.42 8.39 1j00A1 LYS 96 HA 0.03 0.25 0.53 -0.75 4.32 4.38 1j00A1 LYS 96 HB2 0.08 0.05 0.25 -0.04 1.87 2.21 1j00A1 LYS 96 HB3 0.07 -0.08 0.05 -0.04 1.79 1.78 1j00A1 LYS 96 HG2 0.07 0.05 0.13 -0.04 1.46 1.67 1j00A1 LYS 96 HG3 0.07 0.05 0.14 -0.04 1.46 1.68 1j00A1 LYS 96 HD2 0.30 -0.08 0.02 -0.04 1.69 1.89 1j00A1 LYS 96 HD3 0.13 -0.06 0.05 -0.04 1.68 1.75 1j00A1 LYS 96 HE2 0.12 0.00 0.06 -0.04 2.99 3.13 1j00A1 LYS 96 HE3 0.21 -0.05 0.04 -0.04 2.99 3.15 1j00A1 ALA 97 H 0.03 0.66 -0.08 -0.55 8.40 8.47 1j00A1 ALA 97 HA 0.02 -0.02 0.41 -0.75 4.34 4.00 1j00A1 ALA 97 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 1j00A1 ALA 98 H 0.01 0.34 -0.71 -0.55 8.40 7.49 1j00A1 ALA 98 HA -0.00 0.05 0.67 -0.75 4.34 4.30 1j00A1 ALA 98 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 1j00A1 ASN 99 H -0.00 0.47 -0.41 -0.55 8.53 8.04 1j00A1 ASN 99 HA -0.01 0.02 0.34 -0.75 4.76 4.35 1j00A1 ASN 99 HB2 -0.03 0.21 -0.11 -0.04 2.88 2.90 1j00A1 ASN 99 HB3 -0.04 -0.08 0.23 -0.04 2.79 2.86 1j00A1 ASN 99 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.85 1j00A1 ASN 99 HD22 -0.02 0.05 -0.18 -0.04 7.74 7.55 1j00A1 ALA 100 H -0.01 0.35 -0.21 -0.55 8.40 7.98 1j00A1 ALA 100 HA -0.11 0.26 0.93 -0.75 4.34 4.66 1j00A1 ALA 100 HB3 -0.02 -0.01 -0.25 -0.04 1.41 1.09 1j00A1 GLU 101 H -0.02 0.90 0.43 -0.55 8.60 9.36 1j00A1 GLU 101 HA 0.08 0.16 0.78 -0.75 4.29 4.56 1j00A1 GLU 101 HB2 0.38 -0.04 0.23 -0.04 2.09 2.61 1j00A1 GLU 101 HB3 0.20 0.03 0.06 -0.04 1.99 2.24 1j00A1 GLU 101 HG2 0.08 -0.00 -0.00 -0.04 2.34 2.38 1j00A1 GLU 101 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 1j00A1 PRO 102 HA 0.08 0.08 0.58 -0.51 4.44 4.66 1j00A1 PRO 102 HB2 0.01 -0.02 0.05 -0.04 2.28 2.27 1j00A1 PRO 102 HB3 -0.02 -0.07 0.07 -0.04 2.02 1.95 1j00A1 PRO 102 HG2 0.01 0.04 0.12 -0.04 2.03 2.15 1j00A1 PRO 102 HG3 0.01 0.00 0.01 -0.04 2.03 2.01 1j00A1 PRO 102 HD2 0.07 0.09 0.25 -0.04 3.68 4.05 1j00A1 PRO 102 HD3 0.06 0.43 0.37 -0.04 3.65 4.47 1j00A1 LEU 103 H 0.10 0.64 0.35 -0.55 8.37 8.92 1j00A1 LEU 103 HA 0.08 0.23 0.88 -0.75 4.35 4.78 1j00A1 LEU 103 HB2 0.12 -0.14 0.13 -0.04 1.64 1.71 1j00A1 LEU 103 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.62 1j00A1 LEU 103 HG 0.19 0.09 -0.27 -0.04 1.64 1.60 1j00A1 LEU 103 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1j00A1 LEU 103 HD23 0.10 0.09 -0.11 -0.04 0.89 0.92 1j00A1 LEU 104 H 0.07 0.52 0.14 -0.55 8.37 8.56 1j00A1 LEU 104 HA 0.09 0.09 0.88 -0.75 4.35 4.66 1j00A1 LEU 104 HB2 0.04 -0.02 0.00 -0.04 1.64 1.63 1j00A1 LEU 104 HB3 0.08 0.09 0.11 -0.04 1.64 1.88 1j00A1 LEU 104 HG 0.23 0.02 -0.28 -0.04 1.64 1.57 1j00A1 LEU 104 HD13 0.14 -0.01 0.03 -0.04 0.93 1.05 1j00A1 LEU 104 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.86 1j00A1 MET 105 H 0.10 0.50 0.34 -0.55 8.47 8.86 1j00A1 MET 105 HA 0.08 0.17 1.00 -0.75 4.52 5.01 1j00A1 MET 105 HB2 0.15 0.01 -0.03 -0.04 2.15 2.23 1j00A1 MET 105 HB3 0.09 -0.07 0.13 -0.04 2.03 2.14 1j00A1 MET 105 HG2 0.08 0.23 -0.32 -0.04 2.63 2.58 1j00A1 MET 105 HG3 0.16 0.14 -0.15 -0.04 2.56 2.67 1j00A1 MET 105 HE3 0.33 0.02 -0.04 -0.04 2.10 2.37 1j00A1 GLN 106 H -0.00 0.65 0.06 -0.55 8.47 8.63 1j00A1 GLN 106 HA -0.50 0.00 0.41 -0.75 4.36 3.52 1j00A1 GLN 106 HB2 -0.03 0.11 0.05 -0.04 2.15 2.25 1j00A1 GLN 106 HB3 -0.01 -0.12 0.09 -0.04 2.02 1.94 1j00A1 GLN 106 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.23 1j00A1 GLN 106 HG3 -0.22 -0.05 -0.34 -0.04 2.39 1.74 1j00A1 GLN 106 HE21 0.03 0.28 0.22 -0.04 6.97 7.46 1j00A1 GLN 106 HE22 -0.20 0.18 0.02 -0.04 7.69 7.65 1j00A1 ILE 107 H -1.54 0.21 0.22 -0.55 8.25 6.59 1j00A1 ILE 107 HA -1.22 0.14 0.91 -0.75 4.18 3.26 1j00A1 ILE 107 HB -0.51 0.00 -0.02 -0.04 1.89 1.32 1j00A1 ILE 107 HG12 -0.71 0.24 -0.16 -0.04 1.49 0.81 1j00A1 ILE 107 HG13 -0.08 -0.11 -0.21 -0.04 1.21 0.76 1j00A1 ILE 107 HG23 -0.19 -0.04 -0.16 -0.04 0.93 0.49 1j00A1 ILE 107 HD13 -0.19 0.04 -0.18 -0.04 0.88 0.51 1j00A1 ARG 108 H -1.31 0.23 0.13 -0.55 8.46 6.96 1j00A1 ARG 108 HA -0.06 0.14 0.81 -0.75 4.34 4.48 1j00A1 ARG 108 HB2 -0.10 0.04 -0.11 -0.04 1.90 1.69 1j00A1 ARG 108 HB3 -0.09 -0.05 -0.03 -0.04 1.80 1.59 1j00A1 ARG 108 HG2 0.02 0.12 -0.32 -0.04 1.67 1.45 1j00A1 ARG 108 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 1j00A1 ARG 108 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.18 1j00A1 ARG 108 HD3 0.17 -0.05 -0.08 -0.04 3.22 3.22 1j00A1 LEU 109 H -0.08 0.11 0.10 -0.55 8.37 7.96 1j00A1 LEU 109 HA -0.30 0.21 0.79 -0.75 4.35 4.29 1j00A1 LEU 109 HB2 -0.23 -0.06 -0.02 -0.04 1.64 1.29 1j00A1 LEU 109 HB3 -0.70 0.10 0.05 -0.04 1.64 1.05 1j00A1 LEU 109 HG -0.58 -0.11 -0.17 -0.04 1.64 0.74 1j00A1 LEU 109 HD13 -0.73 -0.01 -0.06 -0.04 0.93 0.10 1j00A1 LEU 109 HD23 -0.77 0.03 -0.07 -0.04 0.89 0.04 1j00A1 PRO 110 HA -0.12 0.07 0.42 -0.51 4.44 4.29 1j00A1 PRO 110 HB2 0.00 0.04 -0.09 -0.04 2.28 2.20 1j00A1 PRO 110 HB3 -0.08 0.05 0.07 -0.04 2.02 2.03 1j00A1 PRO 110 HG2 -0.15 0.07 0.05 -0.04 2.03 1.96 1j00A1 PRO 110 HG3 -0.15 0.10 0.06 -0.04 2.03 1.99 1j00A1 PRO 110 HD2 -0.74 0.11 0.13 -0.04 3.68 3.14 1j00A1 PRO 110 HD3 -0.37 0.15 0.21 -0.04 3.65 3.59 1j00A1 ALA 111 H -0.07 0.17 0.15 -0.55 8.40 8.11 1j00A1 ALA 111 HA 0.00 0.08 0.37 -0.75 4.34 4.04 1j00A1 ALA 111 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1j00A1 ASN 112 H 0.02 0.07 -0.47 -0.55 8.53 7.60 1j00A1 ASN 112 HA 0.05 0.08 0.69 -0.75 4.76 4.82 1j00A1 ASN 112 HB2 0.03 0.02 0.11 -0.04 2.88 3.00 1j00A1 ASN 112 HB3 0.01 -0.00 0.03 -0.04 2.79 2.79 1j00A1 ASN 112 HD21 0.04 0.03 0.04 -0.04 7.03 7.10 1j00A1 ASN 112 HD22 0.04 0.00 0.09 -0.04 7.74 7.83 1j00A1 TYR 113 H 0.15 0.08 -0.07 -0.55 8.29 7.91 1j00A1 TYR 113 HA 0.02 0.16 0.73 -0.75 4.56 4.71 1j00A1 TYR 113 HB2 -0.00 0.25 -0.25 -0.04 3.06 3.02 1j00A1 TYR 113 HB3 0.09 -0.08 -0.11 -0.04 2.98 2.83 1j00A1 TYR 113 HD2 0.15 0.02 0.01 -0.04 7.15 7.30 1j00A1 TYR 113 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 1j00A1 GLY 114 H 0.12 0.08 0.12 -0.55 8.43 8.21 1j00A1 GLY 114 HA2 0.06 0.02 0.39 -0.51 4.01 3.98 1j00A1 GLY 114 HA3 0.24 0.10 0.68 -0.51 4.01 4.52 1j00A1 ARG 115 H 0.06 0.17 0.18 -0.55 8.46 8.32 1j00A1 ARG 115 HA 0.05 0.18 0.49 -0.75 4.34 4.30 1j00A1 ARG 115 HB2 0.04 -0.18 0.27 -0.04 1.90 1.99 1j00A1 ARG 115 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 1j00A1 ARG 115 HG2 0.02 -0.05 0.17 -0.04 1.67 1.77 1j00A1 ARG 115 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 1j00A1 ARG 115 HD2 0.03 -0.02 0.05 -0.04 3.22 3.24 1j00A1 ARG 115 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 1j00A1 ARG 116 H 0.07 0.13 0.11 -0.55 8.46 8.22 1j00A1 ARG 116 HA 0.06 0.21 0.72 -0.75 4.34 4.57 1j00A1 ARG 116 HB2 0.07 0.01 0.07 -0.04 1.90 2.00 1j00A1 ARG 116 HB3 0.06 0.03 0.11 -0.04 1.80 1.96 1j00A1 ARG 116 HG2 0.04 0.07 0.02 -0.04 1.67 1.75 1j00A1 ARG 116 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.55 1j00A1 ARG 116 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 1j00A1 ARG 116 HD3 0.03 0.05 0.01 -0.04 3.22 3.27 1j00A1 TYR 117 H 0.20 0.01 -0.36 -0.55 8.29 7.59 1j00A1 TYR 117 HA 0.07 0.07 0.41 -0.75 4.56 4.35 1j00A1 TYR 117 HB2 0.03 -0.01 0.11 -0.04 3.06 3.15 1j00A1 TYR 117 HB3 0.05 -0.01 0.01 -0.04 2.98 2.99 1j00A1 TYR 117 HD2 0.09 0.07 -0.04 -0.04 7.15 7.23 1j00A1 TYR 117 HE2 0.23 -0.01 0.04 -0.04 6.85 7.07 1j00A1 ASN 118 H 0.08 0.33 -0.35 -0.55 8.53 8.05 1j00A1 ASN 118 HA -0.16 0.04 0.37 -0.75 4.76 4.27 1j00A1 ASN 118 HB2 0.03 0.15 0.10 -0.04 2.88 3.12 1j00A1 ASN 118 HB3 0.01 -0.00 -0.04 -0.04 2.79 2.72 1j00A1 ASN 118 HD21 0.11 -0.04 -0.03 -0.04 7.03 7.03 1j00A1 ASN 118 HD22 0.07 0.32 0.17 -0.04 7.74 8.27 1j00A1 GLU 119 H 0.03 0.16 -0.28 -0.55 8.60 7.96 1j00A1 GLU 119 HA 0.02 0.07 0.38 -0.75 4.29 4.01 1j00A1 GLU 119 HB2 0.04 0.09 0.11 -0.04 2.09 2.29 1j00A1 GLU 119 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 1j00A1 GLU 119 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 1j00A1 GLU 119 HG3 0.03 0.03 0.14 -0.04 2.34 2.51 1j00A1 ALA 120 H 0.04 0.38 -0.23 -0.55 8.40 8.04 1j00A1 ALA 120 HA 0.02 0.06 0.43 -0.75 4.34 4.10 1j00A1 ALA 120 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 1j00A1 PHE 121 H -0.01 0.58 -0.05 -0.55 8.34 8.31 1j00A1 PHE 121 HA -0.09 -0.05 0.47 -0.75 4.62 4.19 1j00A1 PHE 121 HB2 -0.57 0.00 0.11 -0.04 3.15 2.65 1j00A1 PHE 121 HB3 -0.27 0.05 0.19 -0.04 3.06 2.99 1j00A1 PHE 121 HD2 -0.06 -0.05 -0.09 -0.04 7.28 7.03 1j00A1 PHE 121 HE2 -0.02 -0.09 -0.24 -0.04 7.38 6.99 1j00A1 PHE 121 HZ 0.08 -0.24 -0.61 -0.04 7.32 6.51 1j00A1 SER 122 H 0.08 0.76 0.05 -0.55 8.46 8.81 1j00A1 SER 122 HA 0.02 0.11 0.46 -0.75 4.49 4.32 1j00A1 SER 122 HB2 0.03 0.05 0.14 -0.04 3.95 4.13 1j00A1 SER 122 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 1j00A1 ALA 123 H -0.01 0.47 -0.28 -0.55 8.40 8.04 1j00A1 ALA 123 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1j00A1 ALA 123 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49 1j00A1 ILE 124 H -0.16 0.43 -0.39 -0.55 8.25 7.58 1j00A1 ILE 124 HA -0.16 -0.03 0.38 -0.75 4.18 3.62 1j00A1 ILE 124 HB -0.69 0.19 0.18 -0.04 1.89 1.53 1j00A1 ILE 124 HG12 -0.15 -0.08 0.09 -0.04 1.49 1.31 1j00A1 ILE 124 HG13 -0.17 0.32 0.23 -0.04 1.21 1.56 1j00A1 ILE 124 HG23 -0.47 -0.04 -0.11 -0.04 0.93 0.27 1j00A1 ILE 124 HD13 -0.22 -0.10 0.13 -0.04 0.88 0.66 1j00A1 TYR 125 H -0.09 0.34 -0.18 -0.55 8.29 7.80 1j00A1 TYR 125 HA -0.08 0.02 0.42 -0.75 4.56 4.17 1j00A1 TYR 125 HB2 -0.10 0.15 0.17 -0.04 3.06 3.24 1j00A1 TYR 125 HB3 -0.06 0.01 -0.06 -0.04 2.98 2.83 1j00A1 TYR 125 HD2 -0.20 0.13 0.06 -0.04 7.15 7.10 1j00A1 TYR 125 HE2 -0.60 0.01 0.01 -0.04 6.85 6.24 1j00A1 PRO 126 HA 0.05 0.08 0.43 -0.51 4.44 4.49 1j00A1 PRO 126 HB2 0.02 0.04 0.07 -0.04 2.28 2.38 1j00A1 PRO 126 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1j00A1 PRO 126 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 1j00A1 PRO 126 HG3 0.05 0.01 0.05 -0.04 2.03 2.10 1j00A1 PRO 126 HD2 0.02 0.19 0.02 -0.04 3.68 3.87 1j00A1 PRO 126 HD3 0.13 0.14 0.21 -0.04 3.65 4.09 1j00A1 LYS 127 H -0.01 0.55 -0.21 -0.55 8.42 8.20 1j00A1 LYS 127 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1j00A1 LYS 127 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1j00A1 LYS 127 HB3 -0.03 0.09 0.14 -0.04 1.79 1.94 1j00A1 LYS 127 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.27 1j00A1 LYS 127 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1j00A1 LYS 127 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.60 1j00A1 LYS 127 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1j00A1 LYS 127 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1j00A1 LYS 127 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1j00A1 LEU 128 H -0.02 0.58 -0.00 -0.55 8.37 8.38 1j00A1 LEU 128 HA 0.18 0.00 0.46 -0.75 4.35 4.24 1j00A1 LEU 128 HB2 -0.04 0.08 0.12 -0.04 1.64 1.77 1j00A1 LEU 128 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 1j00A1 LEU 128 HG -0.09 0.16 0.15 -0.04 1.64 1.82 1j00A1 LEU 128 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.60 1j00A1 LEU 128 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 1j00A1 ALA 129 H 0.06 0.59 -0.17 -0.55 8.40 8.34 1j00A1 ALA 129 HA 0.10 0.01 0.35 -0.75 4.34 4.04 1j00A1 ALA 129 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 1j00A1 LYS 130 H 0.06 0.44 -0.24 -0.55 8.42 8.13 1j00A1 LYS 130 HA 0.04 0.07 0.57 -0.75 4.32 4.25 1j00A1 LYS 130 HB2 0.03 0.02 0.13 -0.04 1.87 2.00 1j00A1 LYS 130 HB3 0.02 0.07 0.17 -0.04 1.79 2.01 1j00A1 LYS 130 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 1j00A1 LYS 130 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 1j00A1 LYS 130 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1j00A1 LYS 130 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1j00A1 LYS 130 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1j00A1 LYS 130 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1j00A1 GLU 131 H 0.07 0.58 -0.00 -0.55 8.60 8.70 1j00A1 GLU 131 HA -0.06 -0.01 0.42 -0.75 4.29 3.88 1j00A1 GLU 131 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 1j00A1 GLU 131 HB3 0.13 0.04 0.23 -0.04 1.99 2.35 1j00A1 GLU 131 HG2 -0.79 0.06 -0.25 -0.04 2.34 1.31 1j00A1 GLU 131 HG3 -0.25 -0.04 0.04 -0.04 2.34 2.05 1j00A1 PHE 132 H 0.32 0.58 -0.12 -0.55 8.34 8.56 1j00A1 PHE 132 HA 0.01 0.13 0.77 -0.75 4.62 4.77 1j00A1 PHE 132 HB2 0.02 0.04 0.02 -0.04 3.15 3.18 1j00A1 PHE 132 HB3 0.02 0.02 0.08 -0.04 3.06 3.13 1j00A1 PHE 132 HD2 0.00 0.17 0.03 -0.04 7.28 7.44 1j00A1 PHE 132 HE2 -0.01 -0.06 -0.01 -0.04 7.38 7.26 1j00A1 PHE 132 HZ -0.01 -0.06 0.02 -0.04 7.32 7.23 1j00A1 ASP 133 H 0.10 0.11 -0.53 -0.55 8.40 7.53 1j00A1 ASP 133 HA 0.06 0.03 0.40 -0.75 4.63 4.37 1j00A1 ASP 133 HB2 0.03 -0.00 -0.08 -0.04 2.71 2.61 1j00A1 ASP 133 HB3 0.05 0.13 0.05 -0.04 2.70 2.90 1j00A1 VAL 134 H 0.11 0.35 0.09 -0.55 8.24 8.24 1j00A1 VAL 134 HA 0.08 0.24 0.95 -0.75 4.13 4.64 1j00A1 VAL 134 HB 0.07 0.23 0.11 -0.04 2.12 2.49 1j00A1 VAL 134 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.87 1j00A1 VAL 134 HG23 0.07 -0.05 -0.10 -0.04 0.95 0.83 1j00A1 PRO 135 HA 0.04 0.00 0.44 -0.51 4.44 4.42 1j00A1 PRO 135 HB2 0.04 -0.05 0.06 -0.04 2.28 2.29 1j00A1 PRO 135 HB3 0.02 0.01 0.05 -0.04 2.02 2.07 1j00A1 PRO 135 HG2 0.06 0.08 0.10 -0.04 2.03 2.22 1j00A1 PRO 135 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1j00A1 PRO 135 HD2 0.08 0.33 0.35 -0.04 3.68 4.39 1j00A1 PRO 135 HD3 0.07 0.18 0.30 -0.04 3.65 4.16 1j00A1 LEU 136 H 0.04 0.15 0.11 -0.55 8.37 8.12 1j00A1 LEU 136 HA 0.07 0.34 0.97 -0.75 4.35 4.97 1j00A1 LEU 136 HB2 0.06 0.04 -0.04 -0.04 1.64 1.67 1j00A1 LEU 136 HB3 0.05 -0.05 0.16 -0.04 1.64 1.75 1j00A1 LEU 136 HG 0.06 0.03 -0.23 -0.04 1.64 1.46 1j00A1 LEU 136 HD13 0.10 0.03 -0.22 -0.04 0.93 0.80 1j00A1 LEU 136 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1j00A1 LEU 137 H 0.07 0.55 0.14 -0.55 8.37 8.59 1j00A1 LEU 137 HA 0.05 0.11 0.51 -0.75 4.35 4.26 1j00A1 LEU 137 HB2 0.12 -0.06 0.03 -0.04 1.64 1.69 1j00A1 LEU 137 HB3 0.16 0.06 0.06 -0.04 1.64 1.88 1j00A1 LEU 137 HG -0.00 0.04 -0.07 -0.04 1.64 1.56 1j00A1 LEU 137 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.69 1j00A1 LEU 137 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1j00A1 PRO 138 HA 0.14 0.06 0.51 -0.51 4.44 4.64 1j00A1 PRO 138 HB2 0.54 -0.01 -0.12 -0.04 2.28 2.66 1j00A1 PRO 138 HB3 0.22 0.00 0.06 -0.04 2.02 2.26 1j00A1 PRO 138 HG2 0.10 0.04 0.05 -0.04 2.03 2.17 1j00A1 PRO 138 HG3 0.09 0.09 0.05 -0.04 2.03 2.22 1j00A1 PRO 138 HD2 0.12 0.08 0.17 -0.04 3.68 4.01 1j00A1 PRO 138 HD3 0.03 0.20 0.24 -0.04 3.65 4.08 1j00A1 PHE 139 H 0.19 0.11 0.09 -0.55 8.34 8.18 1j00A1 PHE 139 HA -0.17 0.20 0.55 -0.75 4.62 4.45 1j00A1 PHE 139 HB2 -0.15 0.09 -0.08 -0.04 3.15 2.97 1j00A1 PHE 139 HB3 -0.13 -0.07 0.11 -0.04 3.06 2.93 1j00A1 PHE 139 HD2 -0.23 0.10 0.02 -0.04 7.28 7.13 1j00A1 PHE 139 HE2 -0.22 0.07 -0.02 -0.04 7.38 7.17 1j00A1 PHE 139 HZ -0.22 0.07 0.03 -0.04 7.32 7.15 1j00A1 PHE 140 H -0.31 0.26 0.17 -0.55 8.34 7.90 1j00A1 PHE 140 HA -1.39 0.10 0.30 -0.75 4.62 2.88 1j00A1 PHE 140 HB2 -1.49 0.01 0.05 -0.04 3.15 1.68 1j00A1 PHE 140 HB3 -0.85 0.13 0.07 -0.04 3.06 2.37 1j00A1 PHE 140 HD2 -0.46 0.01 -0.27 -0.04 7.28 6.52 1j00A1 PHE 140 HE2 -0.11 0.00 -0.09 -0.04 7.38 7.15 1j00A1 PHE 140 HZ 0.09 0.15 -0.01 -0.04 7.32 7.51 1j00A1 MET 141 H -2.03 0.12 -0.27 -0.55 8.47 5.74 1j00A1 MET 141 HA -0.71 0.06 0.35 -0.75 4.52 3.47 1j00A1 MET 141 HB2 -2.41 -0.01 -0.00 -0.04 2.15 -0.31 1j00A1 MET 141 HB3 -1.50 0.06 -0.00 -0.04 2.03 0.55 1j00A1 MET 141 HG2 -1.54 -0.05 0.02 -0.04 2.63 1.03 1j00A1 MET 141 HG3 -0.55 0.09 0.03 -0.04 2.56 2.09 1j00A1 MET 141 HE3 -0.19 0.04 -0.07 -0.04 2.10 1.83 1j00A1 GLU 142 H -0.60 0.43 -0.49 -0.55 8.60 7.39 1j00A1 GLU 142 HA -0.09 0.05 0.33 -0.75 4.29 3.82 1j00A1 GLU 142 HB2 -0.08 0.07 0.04 -0.04 2.09 2.08 1j00A1 GLU 142 HB3 0.02 -0.00 -0.02 -0.04 1.99 1.94 1j00A1 GLU 142 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 1j00A1 GLU 142 HG3 0.09 -0.01 0.02 -0.04 2.34 2.39 1j00A1 GLU 143 H -0.30 0.32 -0.16 -0.55 8.60 7.92 1j00A1 GLU 143 HA -0.04 0.09 0.45 -0.75 4.29 4.03 1j00A1 GLU 143 HB2 -0.03 0.06 0.00 -0.04 2.09 2.08 1j00A1 GLU 143 HB3 0.12 0.00 0.02 -0.04 1.99 2.09 1j00A1 GLU 143 HG2 -0.10 -0.10 0.02 -0.04 2.34 2.12 1j00A1 GLU 143 HG3 -0.30 0.04 0.02 -0.04 2.34 2.06 1j00A1 VAL 144 H -0.27 0.18 -0.27 -0.55 8.24 7.33 1j00A1 VAL 144 HA 0.10 0.06 0.36 -0.75 4.13 3.89 1j00A1 VAL 144 HB -0.31 0.07 0.05 -0.04 2.12 1.89 1j00A1 VAL 144 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 1j00A1 VAL 144 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.88 1j00A1 TYR 145 H -0.31 0.56 -0.20 -0.55 8.29 7.78 1j00A1 TYR 145 HA -0.05 0.03 0.26 -0.75 4.56 4.05 1j00A1 TYR 145 HB2 -0.07 0.13 0.01 -0.04 3.06 3.09 1j00A1 TYR 145 HB3 -0.05 -0.06 -0.03 -0.04 2.98 2.80 1j00A1 TYR 145 HD2 -0.05 -0.03 -0.09 -0.04 7.15 6.94 1j00A1 TYR 145 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.69 1j00A1 LEU 146 H -0.02 0.28 -0.62 -0.55 8.37 7.47 1j00A1 LEU 146 HA -0.03 0.03 0.45 -0.75 4.35 4.05 1j00A1 LEU 146 HB2 -0.11 0.15 0.02 -0.04 1.64 1.66 1j00A1 LEU 146 HB3 -0.07 -0.08 0.13 -0.04 1.64 1.58 1j00A1 LEU 146 HG -0.00 0.29 0.12 -0.04 1.64 2.01 1j00A1 LEU 146 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.86 1j00A1 LEU 146 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.77 1j00A1 LYS 147 H -0.09 0.50 -0.75 -0.55 8.42 7.52 1j00A1 LYS 147 HA -0.33 0.16 0.86 -0.75 4.32 4.26 1j00A1 LYS 147 HB2 -0.43 0.07 0.17 -0.04 1.87 1.64 1j00A1 LYS 147 HB3 -1.15 -0.13 0.03 -0.04 1.79 0.49 1j00A1 LYS 147 HG2 -0.48 0.06 -0.38 -0.04 1.46 0.61 1j00A1 LYS 147 HG3 -1.57 -0.04 -0.07 -0.04 1.46 -0.26 1j00A1 LYS 147 HD2 -0.95 -0.08 -0.02 -0.04 1.69 0.60 1j00A1 LYS 147 HD3 -0.47 0.16 0.00 -0.04 1.68 1.33 1j00A1 LYS 147 HE2 -0.34 0.04 -0.08 -0.04 2.99 2.56 1j00A1 LYS 147 HE3 -0.63 -0.03 -0.06 -0.04 2.99 2.23 1j00A1 PRO 148 HA -0.01 0.11 0.38 -0.51 4.44 4.41 1j00A1 PRO 148 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.19 1j00A1 PRO 148 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 1j00A1 PRO 148 HG2 -0.06 0.02 0.04 -0.04 2.03 1.99 1j00A1 PRO 148 HG3 -0.05 0.11 0.03 -0.04 2.03 2.08 1j00A1 PRO 148 HD2 -0.15 0.04 0.13 -0.04 3.68 3.66 1j00A1 PRO 148 HD3 -0.12 0.31 -0.18 -0.04 3.65 3.61 1j00A1 GLN 149 H -0.17 0.13 -0.28 -0.55 8.47 7.60 1j00A1 GLN 149 HA 0.02 0.09 0.42 -0.75 4.36 4.14 1j00A1 GLN 149 HB2 0.00 -0.00 0.09 -0.04 2.15 2.19 1j00A1 GLN 149 HB3 -0.09 -0.00 0.07 -0.04 2.02 1.95 1j00A1 GLN 149 HG2 -0.63 0.06 -0.24 -0.04 2.40 1.54 1j00A1 GLN 149 HG3 -0.26 0.01 -0.08 -0.04 2.39 2.01 1j00A1 GLN 149 HE21 -0.29 0.04 0.01 -0.04 6.97 6.68 1j00A1 GLN 149 HE22 -0.30 0.00 -0.02 -0.04 7.69 7.33 1j00A1 TRP 150 H 0.06 0.66 -0.51 -0.55 7.97 7.64 1j00A1 TRP 150 HA -0.02 0.04 0.79 -0.75 4.62 4.68 1j00A1 TRP 150 HB2 -0.10 0.32 0.10 -0.04 3.23 3.50 1j00A1 TRP 150 HB3 -0.07 -0.14 0.15 -0.04 3.23 3.13 1j00A1 TRP 150 HD1 -0.03 0.11 -0.43 -0.04 7.22 6.83 1j00A1 TRP 150 HE1 -0.04 0.01 -0.12 -0.04 10.20 10.00 1j00A1 TRP 150 HE3 -0.42 0.01 -0.01 -0.04 7.59 7.13 1j00A1 TRP 150 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.30 1j00A1 TRP 150 HZ3 -1.85 0.01 -0.10 -0.04 7.13 5.15 1j00A1 TRP 150 HH2 -0.41 0.00 -0.03 -0.04 7.19 6.71 1j00A1 MET 151 H 0.13 0.54 -0.14 -0.55 8.47 8.46 1j00A1 MET 151 HA 0.13 0.09 0.93 -0.75 4.52 4.92 1j00A1 MET 151 HB2 0.07 0.12 0.09 -0.04 2.15 2.39 1j00A1 MET 151 HB3 0.09 -0.03 -0.08 -0.04 2.03 1.97 1j00A1 MET 151 HG2 0.11 0.14 -0.23 -0.04 2.63 2.61 1j00A1 MET 151 HG3 0.12 0.00 -0.14 -0.04 2.56 2.49 1j00A1 MET 151 HE3 0.17 0.04 -0.52 -0.04 2.10 1.75 1j00A1 GLN 152 H 0.13 0.66 0.21 -0.55 8.47 8.93 1j00A1 GLN 152 HA 0.10 0.12 0.55 -0.75 4.36 4.38 1j00A1 GLN 152 HB2 0.19 -0.05 0.10 -0.04 2.15 2.34 1j00A1 GLN 152 HB3 0.17 -0.11 0.11 -0.04 2.02 2.14 1j00A1 GLN 152 HG2 0.13 -0.05 -0.09 -0.04 2.40 2.35 1j00A1 GLN 152 HG3 0.17 0.13 -0.54 -0.04 2.39 2.11 1j00A1 GLN 152 HE21 0.25 0.32 0.06 -0.04 6.97 7.56 1j00A1 GLN 152 HE22 0.20 0.45 -0.15 -0.04 7.69 8.15 1j00A1 ASP 153 H 0.09 0.15 0.16 -0.55 8.40 8.25 1j00A1 ASP 153 HA 0.05 0.15 0.37 -0.75 4.63 4.44 1j00A1 ASP 153 HB2 0.07 -0.05 0.15 -0.04 2.71 2.84 1j00A1 ASP 153 HB3 0.05 0.04 -0.01 -0.04 2.70 2.75 1j00A1 ASP 154 H 0.11 0.01 -0.30 -0.55 8.40 7.67 1j00A1 ASP 154 HA 0.05 0.15 0.42 -0.75 4.63 4.50 1j00A1 ASP 154 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 1j00A1 ASP 154 HB3 0.11 0.03 0.07 -0.04 2.70 2.86 1j00A1 GLY 155 H 0.05 0.64 -0.52 -0.55 8.43 8.05 1j00A1 GLY 155 HA2 0.03 0.08 0.21 -0.51 4.01 3.82 1j00A1 GLY 155 HA3 -0.01 0.05 0.32 -0.51 4.01 3.85 1j00A1 ILE 156 H -0.01 -0.18 -0.47 -0.55 8.25 7.04 1j00A1 ILE 156 HA -0.06 0.26 0.97 -0.75 4.18 4.60 1j00A1 ILE 156 HB -0.42 -0.13 -0.00 -0.04 1.89 1.30 1j00A1 ILE 156 HG12 -0.13 0.01 -0.06 -0.04 1.49 1.27 1j00A1 ILE 156 HG13 -0.09 0.28 -0.38 -0.04 1.21 0.97 1j00A1 ILE 156 HG23 -0.50 -0.01 -0.14 -0.04 0.93 0.25 1j00A1 ILE 156 HD13 -0.09 -0.03 -0.02 -0.04 0.88 0.71 1j00A1 HIS 157 H -0.04 -0.07 0.06 -0.55 8.41 7.81 1j00A1 HIS 157 HA 0.03 0.25 0.78 -0.75 4.63 4.94 1j00A1 HIS 157 HB2 0.06 -0.07 0.04 -0.04 3.26 3.26 1j00A1 HIS 157 HB3 0.09 0.10 0.07 -0.04 3.20 3.42 1j00A1 HIS 157 HD2 -0.08 0.06 -0.04 -0.04 6.97 6.87 1j00A1 HIS 157 HE1 -0.53 0.04 -0.03 -0.04 7.75 7.19 1j00A1 PRO 158 HA 0.12 0.24 0.68 -0.51 4.44 4.97 1j00A1 PRO 158 HB2 0.06 0.06 0.04 -0.04 2.28 2.39 1j00A1 PRO 158 HB3 0.08 0.01 0.09 -0.04 2.02 2.15 1j00A1 PRO 158 HG2 0.18 -0.01 0.08 -0.04 2.03 2.25 1j00A1 PRO 158 HG3 0.25 0.06 0.08 -0.04 2.03 2.38 1j00A1 PRO 158 HD2 0.24 0.00 0.26 -0.04 3.68 4.13 1j00A1 PRO 158 HD3 0.10 0.19 0.22 -0.04 3.65 4.13 1j00A1 ASN 159 H 0.11 0.60 0.10 -0.55 8.53 8.79 1j00A1 ASN 159 HA 0.10 0.21 0.64 -0.75 4.76 4.94 1j00A1 ASN 159 HB2 0.07 -0.15 0.12 -0.04 2.88 2.88 1j00A1 ASN 159 HB3 0.10 0.05 -0.23 -0.04 2.79 2.67 1j00A1 ASN 159 HD21 0.19 0.60 0.03 -0.04 7.03 7.80 1j00A1 ASN 159 HD22 0.11 0.04 -0.20 -0.04 7.74 7.65 1j00A1 ARG 160 H 0.04 0.16 0.12 -0.55 8.46 8.23 1j00A1 ARG 160 HA -0.01 0.14 0.43 -0.75 4.34 4.15 1j00A1 ARG 160 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 1j00A1 ARG 160 HB3 -0.01 0.07 0.01 -0.04 1.80 1.83 1j00A1 ARG 160 HG2 -0.00 0.03 0.02 -0.04 1.67 1.68 1j00A1 ARG 160 HG3 0.01 0.00 0.08 -0.04 1.67 1.72 1j00A1 ARG 160 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 1j00A1 ARG 160 HD3 -0.01 0.03 0.03 -0.04 3.22 3.22 1j00A1 ASP 161 H 0.02 0.09 -0.07 -0.55 8.40 7.89 1j00A1 ASP 161 HA -0.05 0.09 0.36 -0.75 4.63 4.28 1j00A1 ASP 161 HB2 0.13 0.07 0.06 -0.04 2.71 2.93 1j00A1 ASP 161 HB3 0.12 0.03 0.03 -0.04 2.70 2.84 1j00A1 ALA 162 H -0.15 0.16 -0.59 -0.55 8.40 7.27 1j00A1 ALA 162 HA -1.33 0.08 0.58 -0.75 4.34 2.92 1j00A1 ALA 162 HB3 -0.17 0.03 0.10 -0.04 1.41 1.32 1j00A1 GLN 163 H -0.14 0.41 -0.15 -0.55 8.47 8.05 1j00A1 GLN 163 HA -0.06 -0.07 0.35 -0.75 4.36 3.83 1j00A1 GLN 163 HB2 -0.05 0.16 0.13 -0.04 2.15 2.35 1j00A1 GLN 163 HB3 0.02 -0.11 0.01 -0.04 2.02 1.89 1j00A1 GLN 163 HG2 -0.02 0.11 0.17 -0.04 2.40 2.62 1j00A1 GLN 163 HG3 -0.01 0.22 0.05 -0.04 2.39 2.62 1j00A1 GLN 163 HE21 0.13 -0.05 -0.11 -0.04 6.97 6.90 1j00A1 GLN 163 HE22 0.04 0.48 -0.20 -0.04 7.69 7.98 1j00A1 PRO 164 HA -0.09 0.06 0.41 -0.51 4.44 4.31 1j00A1 PRO 164 HB2 -0.10 0.02 0.04 -0.04 2.28 2.19 1j00A1 PRO 164 HB3 -0.06 0.04 0.05 -0.04 2.02 2.00 1j00A1 PRO 164 HG2 -0.07 0.05 0.04 -0.04 2.03 2.01 1j00A1 PRO 164 HG3 -0.06 0.04 0.03 -0.04 2.03 2.00 1j00A1 PRO 164 HD2 -0.21 0.30 -0.29 -0.04 3.68 3.44 1j00A1 PRO 164 HD3 -0.10 0.22 0.07 -0.04 3.65 3.80 1j00A1 PHE 165 H -0.27 0.26 -0.19 -0.55 8.34 7.59 1j00A1 PHE 165 HA -0.18 0.02 0.37 -0.75 4.62 4.07 1j00A1 PHE 165 HB2 -0.70 -0.01 0.09 -0.04 3.15 2.49 1j00A1 PHE 165 HB3 -1.06 0.17 0.15 -0.04 3.06 2.28 1j00A1 PHE 165 HD2 -0.15 0.02 -0.11 -0.04 7.28 7.01 1j00A1 PHE 165 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.17 1j00A1 PHE 165 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.26 1j00A1 ILE 166 H -0.26 0.54 -0.14 -0.55 8.25 7.84 1j00A1 ILE 166 HA -0.68 -0.01 0.40 -0.75 4.18 3.14 1j00A1 ILE 166 HB -0.42 0.08 0.12 -0.04 1.89 1.63 1j00A1 ILE 166 HG12 -0.41 -0.06 -0.04 -0.04 1.49 0.94 1j00A1 ILE 166 HG13 -0.23 0.25 -0.01 -0.04 1.21 1.17 1j00A1 ILE 166 HG23 -1.93 -0.01 -0.09 -0.04 0.93 -1.15 1j00A1 ILE 166 HD13 -0.23 -0.02 -0.08 -0.04 0.88 0.50 1j00A1 ALA 167 H -0.19 0.74 -0.03 -0.55 8.40 8.38 1j00A1 ALA 167 HA -0.08 -0.01 0.37 -0.75 4.34 3.86 1j00A1 ALA 167 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 1j00A1 ASP 168 H -0.22 0.62 -0.12 -0.55 8.40 8.13 1j00A1 ASP 168 HA -0.16 0.04 0.43 -0.75 4.63 4.19 1j00A1 ASP 168 HB2 -0.19 0.10 0.17 -0.04 2.71 2.75 1j00A1 ASP 168 HB3 -0.13 -0.04 -0.01 -0.04 2.70 2.48 1j00A1 TRP 169 H -0.36 0.63 -0.09 -0.55 7.97 7.61 1j00A1 TRP 169 HA -0.36 -0.01 0.40 -0.75 4.62 3.89 1j00A1 TRP 169 HB2 -1.15 0.09 0.13 -0.04 3.23 2.26 1j00A1 TRP 169 HB3 -0.67 0.07 0.16 -0.04 3.23 2.75 1j00A1 TRP 169 HD1 -0.20 0.00 -0.00 -0.04 7.22 6.98 1j00A1 TRP 169 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 1j00A1 TRP 169 HE3 -0.40 0.09 -0.31 -0.04 7.59 6.93 1j00A1 TRP 169 HZ2 -0.01 -0.02 -0.11 -0.04 7.44 7.26 1j00A1 TRP 169 HZ3 -0.09 0.03 -0.06 -0.04 7.13 6.97 1j00A1 TRP 169 HH2 -0.01 0.10 -0.20 -0.04 7.19 7.04 1j00A1 MET 170 H -0.23 0.73 -0.13 -0.55 8.47 8.29 1j00A1 MET 170 HA -0.13 -0.01 0.43 -0.75 4.52 4.05 1j00A1 MET 170 HB2 -0.38 0.14 0.10 -0.04 2.15 1.97 1j00A1 MET 170 HB3 -0.25 -0.03 -0.06 -0.04 2.03 1.64 1j00A1 MET 170 HG2 -0.89 0.10 0.01 -0.04 2.63 1.81 1j00A1 MET 170 HG3 -2.14 -0.06 -0.09 -0.04 2.56 0.24 1j00A1 MET 170 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.98 1j00A1 ALA 171 H -0.24 0.58 -0.15 -0.55 8.40 8.05 1j00A1 ALA 171 HA -0.09 0.01 0.36 -0.75 4.34 3.86 1j00A1 ALA 171 HB3 -0.11 0.04 0.10 -0.04 1.41 1.40 1j00A1 LYS 172 H -0.19 0.51 -0.21 -0.55 8.42 7.96 1j00A1 LYS 172 HA -0.10 0.01 0.40 -0.75 4.32 3.88 1j00A1 LYS 172 HB2 -0.38 0.15 0.17 -0.04 1.87 1.76 1j00A1 LYS 172 HB3 -0.25 -0.06 0.01 -0.04 1.79 1.44 1j00A1 LYS 172 HG2 -0.10 -0.05 0.03 -0.04 1.46 1.30 1j00A1 LYS 172 HG3 -0.13 0.17 0.07 -0.04 1.46 1.52 1j00A1 LYS 172 HD2 -0.19 -0.01 -0.04 -0.04 1.69 1.41 1j00A1 LYS 172 HD3 -0.14 -0.04 -0.01 -0.04 1.68 1.45 1j00A1 LYS 172 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1j00A1 LYS 172 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.85 1j00A1 GLN 173 H -0.40 0.42 -0.13 -0.55 8.47 7.81 1j00A1 GLN 173 HA -0.30 0.03 0.48 -0.75 4.36 3.82 1j00A1 GLN 173 HB2 -0.38 0.06 0.17 -0.04 2.15 1.95 1j00A1 GLN 173 HB3 -0.27 -0.05 -0.00 -0.04 2.02 1.65 1j00A1 GLN 173 HG2 -1.12 0.02 0.04 -0.04 2.40 1.30 1j00A1 GLN 173 HG3 -1.72 -0.06 -0.01 -0.04 2.39 0.55 1j00A1 GLN 173 HE21 -0.26 -0.02 0.01 -0.04 6.97 6.66 1j00A1 GLN 173 HE22 -0.71 -0.02 -0.01 -0.04 7.69 6.91 1j00A1 LEU 174 H -0.09 0.67 -0.12 -0.55 8.37 8.28 1j00A1 LEU 174 HA -0.06 0.05 0.51 -0.75 4.35 4.10 1j00A1 LEU 174 HB2 0.23 0.11 0.02 -0.04 1.64 1.96 1j00A1 LEU 174 HB3 0.14 -0.06 -0.07 -0.04 1.64 1.61 1j00A1 LEU 174 HG -0.02 0.02 -0.04 -0.04 1.64 1.57 1j00A1 LEU 174 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 1j00A1 LEU 174 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1j00A1 GLN 175 H -0.01 0.47 -0.21 -0.55 8.47 8.18 1j00A1 GLN 175 HA -0.09 -0.04 0.33 -0.75 4.36 3.81 1j00A1 GLN 175 HB2 0.02 0.15 0.15 -0.04 2.15 2.43 1j00A1 GLN 175 HB3 -0.05 0.12 0.11 -0.04 2.02 2.16 1j00A1 GLN 175 HG2 -0.03 -0.03 -0.21 -0.04 2.40 2.09 1j00A1 GLN 175 HG3 0.01 -0.04 0.01 -0.04 2.39 2.34 1j00A1 GLN 175 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1j00A1 GLN 175 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 1j00A1 PRO 176 HA -0.06 0.04 0.44 -0.51 4.44 4.35 1j00A1 PRO 176 HB2 -0.06 0.05 -0.04 -0.04 2.28 2.19 1j00A1 PRO 176 HB3 -0.05 -0.04 0.06 -0.04 2.02 1.96 1j00A1 PRO 176 HG2 -0.08 0.02 0.04 -0.04 2.03 1.98 1j00A1 PRO 176 HG3 -0.06 -0.04 0.03 -0.04 2.03 1.92 1j00A1 PRO 176 HD2 -0.09 0.33 -0.23 -0.04 3.68 3.64 1j00A1 PRO 176 HD3 -0.08 0.19 0.04 -0.04 3.65 3.76 1j00A1 LEU 177 H -0.11 0.26 -0.39 -0.55 8.37 7.57 1j00A1 LEU 177 HA -0.07 0.07 0.51 -0.75 4.35 4.11 1j00A1 LEU 177 HB2 -0.17 0.06 0.05 -0.04 1.64 1.55 1j00A1 LEU 177 HB3 -0.11 -0.03 0.06 -0.04 1.64 1.52 1j00A1 LEU 177 HG -0.07 0.09 0.04 -0.04 1.64 1.66 1j00A1 LEU 177 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1j00A1 LEU 177 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1j00A1 VAL 178 H -0.27 0.38 -0.35 -0.55 8.24 7.46 1j00A1 VAL 178 HA -0.75 0.22 0.77 -0.75 4.13 3.62 1j00A1 VAL 178 HB -1.00 -0.07 -0.02 -0.04 2.12 0.99 1j00A1 VAL 178 HG13 -1.15 -0.00 -0.22 -0.04 0.97 -0.44 1j00A1 VAL 178 HG23 -0.58 0.06 -0.07 -0.04 0.95 0.32 1j00A1 HIS 180 HD2 -0.58 0.02 0.01 -0.04 6.97 6.38 1j00A1 HIS 180 HE1 -0.66 -0.15 0.07 -0.04 7.75 6.97