============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 2 0.900 0.001 -0.178 5.379 -99.200 -91.000 TYR 19 0.840 13.923 3.205 1.239 -99.200 -91.000 HIS 22 0.900 8.938 7.709 6.093 -99.200 -91.000 HIS 29 0.900 4.259 9.536 7.542 -99.200 -91.000 PHE 32 1.000 5.359 2.731 17.328 -99.200 -91.000 TRP 35 1.040 10.094 8.633 25.184 -99.200 -91.000 TRP6 35 1.020 11.905 9.985 25.809 -99.200 -91.000 PHE 37 1.000 11.400 5.082 31.182 -99.200 -91.000 TRP 55 1.040 16.499 13.194 12.067 -99.200 -91.000 TRP6 55 1.020 14.456 13.649 10.968 -99.200 -91.000 TRP 59 1.040 23.703 8.480 20.190 -99.200 -91.000 TRP6 59 1.020 23.522 6.394 21.283 -99.200 -91.000 HIS 66 0.900 6.511 5.234 9.908 -99.200 -91.000 TYR 83 0.840 11.635 -5.841 11.739 -99.200 -91.000 TYR 96 0.840 3.465 15.714 23.495 -99.200 -91.000 PHE 99 1.000 5.871 15.093 19.044 -99.200 -91.000 TYR 101 0.840 9.133 18.564 15.324 -99.200 -91.000 PHE 118 1.000 1.082 5.043 22.502 -99.200 -91.000 TYR 136 0.840 21.833 -1.934 23.460 -99.200 -91.000 TRP 138 1.040 19.597 -1.257 28.748 -99.200 -91.000 TRP6 138 1.020 17.240 -1.147 28.888 -99.200 -91.000 HIS 146 0.900 20.621 16.545 34.767 -99.200 -91.000 TRP 153 1.040 23.763 20.907 19.968 -99.200 -91.000 TRP6 153 1.020 25.665 19.525 20.152 -99.200 -91.000 PHE 155 1.000 20.696 13.432 23.373 -99.200 -91.000 TRP 158 1.040 10.777 13.852 14.648 -99.200 -91.000 TRP6 158 1.020 8.522 13.986 13.979 -99.200 -91.000 PHE 175 1.000 6.241 4.295 32.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x84A1 GLU 4 HA -0.16 -0.05 0.24 -0.75 4.29 3.56 1x84A1 GLU 4 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.02 1x84A1 GLU 4 HB3 -0.08 -0.05 -0.04 -0.04 1.99 1.78 1x84A1 GLU 4 HG2 -0.19 -0.04 0.10 -0.04 2.34 2.17 1x84A1 GLU 4 HG3 -0.14 -0.01 0.04 -0.04 2.34 2.19 1x84A1 HIS 5 H -0.59 0.15 0.16 -0.55 8.41 7.59 1x84A1 HIS 5 HA -0.06 0.08 1.09 -0.75 4.63 4.98 1x84A1 HIS 5 HB2 -0.04 0.10 0.20 -0.04 3.26 3.48 1x84A1 HIS 5 HB3 -0.03 -0.05 -0.09 -0.04 3.20 2.98 1x84A1 HIS 5 HD2 0.01 0.06 -0.44 -0.04 6.97 6.56 1x84A1 HIS 5 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 1x84A1 VAL 6 H 0.01 0.47 0.28 -0.55 8.24 8.45 1x84A1 VAL 6 HA 0.07 0.28 0.80 -0.75 4.13 4.52 1x84A1 VAL 6 HB -0.05 0.07 0.10 -0.04 2.12 2.20 1x84A1 VAL 6 HG13 -0.55 -0.00 -0.13 -0.04 0.97 0.24 1x84A1 VAL 6 HG23 -0.42 0.00 -0.17 -0.04 0.95 0.32 1x84A1 ILE 7 H 0.18 0.26 0.20 -0.55 8.25 8.34 1x84A1 ILE 7 HA 0.06 0.19 1.02 -0.75 4.18 4.70 1x84A1 ILE 7 HB 0.14 -0.04 0.23 -0.04 1.89 2.17 1x84A1 ILE 7 HG12 0.10 -0.05 -0.06 -0.04 1.49 1.44 1x84A1 ILE 7 HG13 0.24 0.01 -0.14 -0.04 1.21 1.28 1x84A1 ILE 7 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 1x84A1 ILE 7 HD13 0.13 -0.02 -0.34 -0.04 0.88 0.61 1x84A1 LEU 8 H 0.02 0.49 0.31 -0.55 8.37 8.64 1x84A1 LEU 8 HA 0.08 0.29 0.64 -0.75 4.35 4.60 1x84A1 LEU 8 HB2 0.01 -0.12 -0.06 -0.04 1.64 1.42 1x84A1 LEU 8 HB3 0.02 0.06 -0.11 -0.04 1.64 1.56 1x84A1 LEU 8 HG -0.02 -0.07 -0.20 -0.04 1.64 1.31 1x84A1 LEU 8 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.69 1x84A1 LEU 8 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 1x84A1 LEU 9 H 0.06 0.59 0.20 -0.55 8.37 8.67 1x84A1 LEU 9 HA 0.04 0.15 0.70 -0.75 4.35 4.48 1x84A1 LEU 9 HB2 0.04 -0.02 -0.15 -0.04 1.64 1.47 1x84A1 LEU 9 HB3 0.03 0.09 -0.18 -0.04 1.64 1.54 1x84A1 LEU 9 HG 0.08 0.02 -0.23 -0.04 1.64 1.47 1x84A1 LEU 9 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.75 1x84A1 LEU 9 HD23 0.06 0.02 -0.35 -0.04 0.89 0.58 1x84A1 ASN 10 H 0.02 0.50 0.16 -0.55 8.53 8.67 1x84A1 ASN 10 HA 0.02 0.12 0.68 -0.75 4.76 4.82 1x84A1 ASN 10 HB2 0.01 -0.19 0.24 -0.04 2.88 2.90 1x84A1 ASN 10 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 1x84A1 ASN 10 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 1x84A1 ASN 10 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 1x84A1 ALA 11 H 0.01 0.05 0.15 -0.55 8.40 8.06 1x84A1 ALA 11 HA 0.01 0.09 0.31 -0.75 4.34 4.00 1x84A1 ALA 11 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1x84A1 GLN 12 H 0.01 -0.04 -0.09 -0.55 8.47 7.80 1x84A1 GLN 12 HA 0.01 0.15 0.66 -0.75 4.36 4.42 1x84A1 GLN 12 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1x84A1 GLN 12 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.93 1x84A1 GLN 12 HG2 0.01 0.04 0.07 -0.04 2.40 2.48 1x84A1 GLN 12 HG3 0.01 0.00 0.01 -0.04 2.39 2.38 1x84A1 GLN 12 HE21 0.02 0.04 -0.08 -0.04 6.97 6.90 1x84A1 GLN 12 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 1x84A1 GLY 13 H 0.02 0.09 0.01 -0.55 8.43 8.00 1x84A1 GLY 13 HA2 0.02 0.27 0.29 -0.51 4.01 4.09 1x84A1 GLY 13 HA3 0.03 -0.04 0.37 -0.51 4.01 3.86 1x84A1 VAL 14 H 0.02 0.32 -0.53 -0.55 8.24 7.50 1x84A1 VAL 14 HA 0.03 0.19 0.68 -0.75 4.13 4.27 1x84A1 VAL 14 HB 0.02 -0.08 0.03 -0.04 2.12 2.04 1x84A1 VAL 14 HG13 0.02 0.08 -0.10 -0.04 0.97 0.93 1x84A1 VAL 14 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.79 1x84A1 PRO 15 HA 0.03 0.33 0.64 -0.51 4.44 4.94 1x84A1 PRO 15 HB2 0.02 -0.03 0.09 -0.04 2.28 2.31 1x84A1 PRO 15 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1x84A1 PRO 15 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 1x84A1 PRO 15 HG3 0.05 0.07 0.07 -0.04 2.03 2.17 1x84A1 PRO 15 HD2 0.03 0.02 0.25 -0.04 3.68 3.94 1x84A1 PRO 15 HD3 0.04 0.42 0.31 -0.04 3.65 4.38 1x84A1 THR 16 H 0.02 0.62 0.35 -0.55 8.28 8.72 1x84A1 THR 16 HA 0.00 0.18 0.92 -0.75 4.39 4.74 1x84A1 THR 16 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 1x84A1 THR 16 HG23 0.01 0.06 -0.17 -0.04 1.22 1.08 1x84A1 GLY 17 H 0.00 0.27 0.29 -0.55 8.43 8.45 1x84A1 GLY 17 HA2 -0.03 0.03 0.30 -0.51 4.01 3.80 1x84A1 GLY 17 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 1x84A1 THR 18 H -0.06 0.27 0.26 -0.55 8.28 8.20 1x84A1 THR 18 HA -0.04 0.22 1.16 -0.75 4.39 4.98 1x84A1 THR 18 HB -0.17 0.09 0.14 -0.04 4.32 4.34 1x84A1 THR 18 HG23 -0.28 -0.03 -0.18 -0.04 1.22 0.69 1x84A1 LEU 19 H -0.02 0.50 0.38 -0.55 8.37 8.67 1x84A1 LEU 19 HA -0.04 0.15 0.84 -0.75 4.35 4.55 1x84A1 LEU 19 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.40 1x84A1 LEU 19 HB3 -0.08 0.04 -0.01 -0.04 1.64 1.55 1x84A1 LEU 19 HG -0.06 -0.08 -0.35 -0.04 1.64 1.11 1x84A1 LEU 19 HD13 -0.10 0.02 -0.07 -0.04 0.93 0.74 1x84A1 LEU 19 HD23 -0.04 0.04 0.03 -0.04 0.89 0.89 1x84A1 GLU 20 H -0.02 0.12 0.14 -0.55 8.60 8.29 1x84A1 GLU 20 HA 0.03 0.25 0.66 -0.75 4.29 4.47 1x84A1 GLU 20 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 1x84A1 GLU 20 HB3 0.01 -0.08 0.14 -0.04 1.99 2.01 1x84A1 GLU 20 HG2 0.02 0.27 0.20 -0.04 2.34 2.79 1x84A1 GLU 20 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1x84A1 LYS 21 H -0.00 0.70 0.29 -0.55 8.42 8.86 1x84A1 LYS 21 HA -0.13 0.05 0.04 -0.75 4.32 3.53 1x84A1 LYS 21 HB2 -0.07 0.06 -0.27 -0.04 1.87 1.55 1x84A1 LYS 21 HB3 0.00 -0.02 0.02 -0.04 1.79 1.76 1x84A1 LYS 21 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.20 1x84A1 LYS 21 HG3 -0.24 0.01 -0.11 -0.04 1.46 1.07 1x84A1 LYS 21 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1x84A1 LYS 21 HD3 -0.05 0.05 -0.08 -0.04 1.68 1.55 1x84A1 LYS 21 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x84A1 LYS 21 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1x84A1 TYR 22 H 0.14 0.11 -0.08 -0.55 8.29 7.90 1x84A1 TYR 22 HA 0.04 0.11 0.42 -0.75 4.56 4.37 1x84A1 TYR 22 HB2 -0.01 -0.00 0.12 -0.04 3.06 3.13 1x84A1 TYR 22 HB3 -0.01 -0.03 0.06 -0.04 2.98 2.96 1x84A1 TYR 22 HD2 -0.01 -0.02 -0.06 -0.04 7.15 7.02 1x84A1 TYR 22 HE2 -0.01 0.03 0.01 -0.04 6.85 6.84 1x84A1 ALA 23 H 0.09 0.02 -0.22 -0.55 8.40 7.74 1x84A1 ALA 23 HA 0.03 0.09 0.32 -0.75 4.34 4.03 1x84A1 ALA 23 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1x84A1 ALA 24 H -0.11 0.31 -0.76 -0.55 8.40 7.30 1x84A1 ALA 24 HA -0.19 0.04 0.40 -0.75 4.34 3.83 1x84A1 ALA 24 HB3 -0.47 0.02 -0.06 -0.04 1.41 0.85 1x84A1 HIS 25 H -0.10 0.37 -0.16 -0.55 8.41 7.97 1x84A1 HIS 25 HA -0.03 0.11 0.84 -0.75 4.63 4.79 1x84A1 HIS 25 HB2 -0.18 0.04 0.18 -0.04 3.26 3.26 1x84A1 HIS 25 HB3 -0.05 -0.01 -0.00 -0.04 3.20 3.09 1x84A1 HIS 25 HD2 0.16 0.08 0.02 -0.04 6.97 7.18 1x84A1 HIS 25 HE1 -0.62 -0.04 -0.07 -0.04 7.75 6.98 1x84A1 THR 26 H 0.01 0.18 0.18 -0.55 8.28 8.10 1x84A1 THR 26 HA -0.03 0.26 0.80 -0.75 4.39 4.66 1x84A1 THR 26 HB -0.02 -0.06 0.15 -0.04 4.32 4.35 1x84A1 THR 26 HG23 -0.04 0.05 -0.37 -0.04 1.22 0.81 1x84A1 ALA 27 H -0.02 0.18 0.15 -0.55 8.40 8.17 1x84A1 ALA 27 HA -0.02 0.39 0.86 -0.75 4.34 4.82 1x84A1 ALA 27 HB3 -0.02 -0.00 0.13 -0.04 1.41 1.48 1x84A1 ASP 28 H -0.00 -0.02 -0.33 -0.55 8.40 7.49 1x84A1 ASP 28 HA 0.01 0.25 0.79 -0.75 4.63 4.93 1x84A1 ASP 28 HB2 -0.01 -0.03 0.04 -0.04 2.71 2.67 1x84A1 ASP 28 HB3 0.00 0.02 0.13 -0.04 2.70 2.81 1x84A1 THR 29 H 0.04 0.20 -0.24 -0.55 8.28 7.73 1x84A1 THR 29 HA -0.01 0.08 0.38 -0.75 4.39 4.08 1x84A1 THR 29 HB 0.14 -0.10 -0.12 -0.04 4.32 4.20 1x84A1 THR 29 HG23 0.14 0.10 -0.02 -0.04 1.22 1.40 1x84A1 ARG 30 H 0.00 0.12 0.21 -0.55 8.46 8.24 1x84A1 ARG 30 HA 0.05 0.08 0.69 -0.75 4.34 4.40 1x84A1 ARG 30 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 1x84A1 ARG 30 HB3 0.03 0.01 0.06 -0.04 1.80 1.85 1x84A1 ARG 30 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1x84A1 ARG 30 HG3 0.00 0.17 0.00 -0.04 1.67 1.81 1x84A1 ARG 30 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.16 1x84A1 ARG 30 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1x84A1 LEU 31 H 0.05 0.06 0.13 -0.55 8.37 8.06 1x84A1 LEU 31 HA 0.05 0.18 0.30 -0.75 4.35 4.12 1x84A1 LEU 31 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 1x84A1 LEU 31 HB3 0.04 0.09 0.12 -0.04 1.64 1.85 1x84A1 LEU 31 HG 0.02 -0.01 -0.26 -0.04 1.64 1.34 1x84A1 LEU 31 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.61 1x84A1 LEU 31 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 1x84A1 HIS 32 H -0.18 0.49 0.46 -0.55 8.41 8.63 1x84A1 HIS 32 HA 0.04 0.11 0.81 -0.75 4.63 4.84 1x84A1 HIS 32 HB2 0.05 -0.10 0.04 -0.04 3.26 3.21 1x84A1 HIS 32 HB3 -0.00 0.01 -0.26 -0.04 3.20 2.91 1x84A1 HIS 32 HD2 0.31 0.15 -0.10 -0.04 6.97 7.29 1x84A1 HIS 32 HE1 0.02 -0.10 -0.05 -0.04 7.75 7.58 1x84A1 LEU 33 H 0.21 0.32 0.34 -0.55 8.37 8.70 1x84A1 LEU 33 HA 0.06 0.18 0.87 -0.75 4.35 4.71 1x84A1 LEU 33 HB2 0.11 -0.00 0.15 -0.04 1.64 1.85 1x84A1 LEU 33 HB3 0.16 -0.06 0.20 -0.04 1.64 1.90 1x84A1 LEU 33 HG 0.14 0.06 0.03 -0.04 1.64 1.83 1x84A1 LEU 33 HD13 0.09 0.04 0.13 -0.04 0.93 1.15 1x84A1 LEU 33 HD23 0.10 -0.02 0.00 -0.04 0.89 0.93 1x84A1 ALA 34 H 0.06 0.68 0.53 -0.55 8.40 9.12 1x84A1 ALA 34 HA 0.00 0.08 0.93 -0.75 4.34 4.60 1x84A1 ALA 34 HB3 -0.24 -0.00 -0.03 -0.04 1.41 1.09 1x84A1 PHE 35 H -0.38 0.63 0.38 -0.55 8.34 8.42 1x84A1 PHE 35 HA 0.13 0.35 0.75 -0.75 4.62 5.10 1x84A1 PHE 35 HB2 0.30 0.05 0.06 -0.04 3.15 3.51 1x84A1 PHE 35 HB3 0.12 -0.02 -0.11 -0.04 3.06 3.00 1x84A1 PHE 35 HD2 0.04 0.04 -0.44 -0.04 7.28 6.88 1x84A1 PHE 35 HE2 -0.03 0.02 -0.41 -0.04 7.38 6.91 1x84A1 PHE 35 HZ -0.04 0.05 -0.38 -0.04 7.32 6.91 1x84A1 SER 36 H 0.35 0.60 0.28 -0.55 8.46 9.15 1x84A1 SER 36 HA -0.09 0.13 0.84 -0.75 4.49 4.61 1x84A1 SER 36 HB2 0.02 0.02 -0.12 -0.04 3.95 3.83 1x84A1 SER 36 HB3 0.16 0.04 -0.03 -0.04 3.93 4.07 1x84A1 SER 37 H 0.04 0.53 0.29 -0.55 8.46 8.77 1x84A1 SER 37 HA 0.37 0.28 0.99 -0.75 4.49 5.38 1x84A1 SER 37 HB2 0.36 -0.04 -0.30 -0.04 3.95 3.93 1x84A1 SER 37 HB3 0.18 0.01 -0.07 -0.04 3.93 4.01 1x84A1 TRP 38 H 0.37 0.60 0.33 -0.55 7.97 8.72 1x84A1 TRP 38 HA -0.17 -0.03 0.99 -0.75 4.62 4.65 1x84A1 TRP 38 HB2 -0.05 0.06 0.24 -0.04 3.23 3.43 1x84A1 TRP 38 HB3 -0.28 0.04 0.07 -0.04 3.23 3.02 1x84A1 TRP 38 HD1 -0.02 0.05 -0.19 -0.04 7.22 7.02 1x84A1 TRP 38 HE1 -0.08 -0.00 -0.13 -0.04 10.20 9.95 1x84A1 TRP 38 HE3 -0.15 0.02 -0.02 -0.04 7.59 7.39 1x84A1 TRP 38 HZ2 -0.10 0.05 0.00 -0.04 7.44 7.34 1x84A1 TRP 38 HZ3 -0.10 -0.01 -0.08 -0.04 7.13 6.90 1x84A1 TRP 38 HH2 -0.13 0.05 -0.07 -0.04 7.19 7.00 1x84A1 LEU 39 H -0.22 0.17 0.27 -0.55 8.37 8.05 1x84A1 LEU 39 HA 0.07 0.33 1.07 -0.75 4.35 5.06 1x84A1 LEU 39 HB2 -0.10 -0.04 0.09 -0.04 1.64 1.55 1x84A1 LEU 39 HB3 0.10 0.04 -0.07 -0.04 1.64 1.67 1x84A1 LEU 39 HG -0.02 -0.10 -0.30 -0.04 1.64 1.19 1x84A1 LEU 39 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.71 1x84A1 LEU 39 HD23 0.08 0.02 -0.26 -0.04 0.89 0.68 1x84A1 PHE 40 H 0.36 0.56 0.48 -0.55 8.34 9.19 1x84A1 PHE 40 HA 0.36 0.31 1.09 -0.75 4.62 5.63 1x84A1 PHE 40 HB2 0.29 0.00 0.10 -0.04 3.15 3.50 1x84A1 PHE 40 HB3 0.24 0.05 -0.06 -0.04 3.06 3.25 1x84A1 PHE 40 HD2 0.05 0.08 -0.31 -0.04 7.28 7.06 1x84A1 PHE 40 HE2 -0.06 -0.07 -0.08 -0.04 7.38 7.13 1x84A1 PHE 40 HZ 0.04 -0.05 -0.08 -0.04 7.32 7.19 1x84A1 ASN 41 H 0.39 0.35 0.23 -0.55 8.53 8.95 1x84A1 ASN 41 HA 0.12 0.19 0.83 -0.75 4.76 5.15 1x84A1 ASN 41 HB2 -0.30 -0.06 0.23 -0.04 2.88 2.71 1x84A1 ASN 41 HB3 -0.83 0.08 0.08 -0.04 2.79 2.07 1x84A1 ASN 41 HD21 -0.38 0.01 -0.00 -0.04 7.03 6.62 1x84A1 ASN 41 HD22 -1.11 0.08 0.01 -0.04 7.74 6.68 1x84A1 ALA 42 H -0.05 0.17 0.18 -0.55 8.40 8.16 1x84A1 ALA 42 HA 0.04 0.18 0.48 -0.75 4.34 4.29 1x84A1 ALA 42 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1x84A1 LYS 43 H -0.04 -0.04 -0.26 -0.55 8.42 7.53 1x84A1 LYS 43 HA -0.00 0.20 0.57 -0.75 4.32 4.33 1x84A1 LYS 43 HB2 -0.05 -0.10 0.05 -0.04 1.87 1.72 1x84A1 LYS 43 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1x84A1 LYS 43 HG2 -0.02 0.06 0.02 -0.04 1.46 1.47 1x84A1 LYS 43 HG3 -0.05 -0.03 -0.04 -0.04 1.46 1.29 1x84A1 LYS 43 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.62 1x84A1 LYS 43 HD3 -0.11 -0.03 -0.00 -0.04 1.68 1.50 1x84A1 LYS 43 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.85 1x84A1 LYS 43 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 1x84A1 GLY 44 H 0.11 0.42 -0.48 -0.55 8.43 7.93 1x84A1 GLY 44 HA2 0.18 0.35 0.32 -0.51 4.01 4.35 1x84A1 GLY 44 HA3 0.09 0.00 0.65 -0.51 4.01 4.24 1x84A1 GLN 45 H 0.16 -0.11 -0.20 -0.55 8.47 7.78 1x84A1 GLN 45 HA 0.27 0.12 0.70 -0.75 4.36 4.70 1x84A1 GLN 45 HB2 0.24 -0.13 0.02 -0.04 2.15 2.24 1x84A1 GLN 45 HB3 0.39 0.05 -0.07 -0.04 2.02 2.36 1x84A1 GLN 45 HG2 0.14 0.01 -0.19 -0.04 2.40 2.31 1x84A1 GLN 45 HG3 0.08 -0.03 -0.15 -0.04 2.39 2.25 1x84A1 GLN 45 HE21 0.11 0.04 -0.11 -0.04 6.97 6.97 1x84A1 GLN 45 HE22 0.13 -0.03 -0.22 -0.04 7.69 7.52 1x84A1 LEU 46 H 0.27 0.56 0.36 -0.55 8.37 9.02 1x84A1 LEU 46 HA -0.21 0.25 0.81 -0.75 4.35 4.44 1x84A1 LEU 46 HB2 0.12 0.00 0.03 -0.04 1.64 1.74 1x84A1 LEU 46 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 1x84A1 LEU 46 HG -0.15 0.02 -0.59 -0.04 1.64 0.88 1x84A1 LEU 46 HD13 -0.42 0.04 0.05 -0.04 0.93 0.55 1x84A1 LEU 46 HD23 0.15 -0.02 -0.11 -0.04 0.89 0.87 1x84A1 LEU 47 H -0.29 0.68 0.36 -0.55 8.37 8.57 1x84A1 LEU 47 HA -0.70 0.16 0.93 -0.75 4.35 3.99 1x84A1 LEU 47 HB2 -1.68 -0.05 0.02 -0.04 1.64 -0.12 1x84A1 LEU 47 HB3 -0.50 -0.06 0.20 -0.04 1.64 1.24 1x84A1 LEU 47 HG -0.45 0.03 -0.38 -0.04 1.64 0.80 1x84A1 LEU 47 HD13 -1.03 0.02 -0.11 -0.04 0.93 -0.24 1x84A1 LEU 47 HD23 -0.46 -0.01 -0.09 -0.04 0.89 0.29 1x84A1 VAL 48 H -0.18 0.72 0.36 -0.55 8.24 8.59 1x84A1 VAL 48 HA -0.16 0.18 0.90 -0.75 4.13 4.30 1x84A1 VAL 48 HB 0.03 -0.05 0.11 -0.04 2.12 2.17 1x84A1 VAL 48 HG13 0.22 0.04 -0.03 -0.04 0.97 1.16 1x84A1 VAL 48 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.61 1x84A1 THR 49 H -0.02 0.58 0.22 -0.55 8.28 8.51 1x84A1 THR 49 HA 0.07 0.16 1.26 -0.75 4.39 5.13 1x84A1 THR 49 HB -0.13 -0.02 0.07 -0.04 4.32 4.20 1x84A1 THR 49 HG23 -0.18 -0.01 -0.17 -0.04 1.22 0.82 1x84A1 ARG 50 H -0.36 0.67 0.30 -0.55 8.46 8.51 1x84A1 ARG 50 HA -0.70 0.26 0.83 -0.75 4.34 3.98 1x84A1 ARG 50 HB2 -2.84 -0.04 -0.18 -0.04 1.90 -1.20 1x84A1 ARG 50 HB3 -0.82 -0.15 0.04 -0.04 1.80 0.84 1x84A1 ARG 50 HG2 -0.56 0.06 -0.35 -0.04 1.67 0.78 1x84A1 ARG 50 HG3 -1.18 0.03 -0.48 -0.04 1.67 0.00 1x84A1 ARG 50 HD2 -0.97 -0.03 -0.13 -0.04 3.22 2.04 1x84A1 ARG 50 HD3 -0.46 -0.07 -0.16 -0.04 3.22 2.49 1x84A1 ARG 51 H -0.23 0.63 0.19 -0.55 8.46 8.49 1x84A1 ARG 51 HA -0.13 0.17 0.58 -0.75 4.34 4.21 1x84A1 ARG 51 HB2 -0.06 -0.09 0.27 -0.04 1.90 1.97 1x84A1 ARG 51 HB3 -0.05 0.05 0.12 -0.04 1.80 1.88 1x84A1 ARG 51 HG2 -0.09 -0.02 0.06 -0.04 1.67 1.58 1x84A1 ARG 51 HG3 -0.11 0.01 0.06 -0.04 1.67 1.59 1x84A1 ARG 51 HD2 -0.07 -0.15 -0.02 -0.04 3.22 2.94 1x84A1 ARG 51 HD3 0.06 0.16 0.11 -0.04 3.22 3.51 1x84A1 ALA 52 H -0.08 0.60 0.15 -0.55 8.40 8.53 1x84A1 ALA 52 HA -0.08 0.04 0.27 -0.75 4.34 3.82 1x84A1 ALA 52 HB3 -0.04 0.00 -0.30 -0.04 1.41 1.04 1x84A1 LEU 53 H -0.05 0.17 0.13 -0.55 8.37 8.08 1x84A1 LEU 53 HA -0.03 0.11 0.36 -0.75 4.35 4.03 1x84A1 LEU 53 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 1x84A1 LEU 53 HB3 -0.02 0.04 0.07 -0.04 1.64 1.69 1x84A1 LEU 53 HG -0.05 -0.04 0.06 -0.04 1.64 1.57 1x84A1 LEU 53 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1x84A1 LEU 53 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1x84A1 SER 54 H -0.02 -0.00 -0.44 -0.55 8.46 7.45 1x84A1 SER 54 HA 0.01 0.16 0.59 -0.75 4.49 4.50 1x84A1 SER 54 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 1x84A1 SER 54 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 1x84A1 LYS 55 H -0.01 0.28 -0.33 -0.55 8.42 7.80 1x84A1 LYS 55 HA 0.02 0.00 0.45 -0.75 4.32 4.04 1x84A1 LYS 55 HB2 -0.00 0.07 -0.10 -0.04 1.87 1.80 1x84A1 LYS 55 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.67 1x84A1 LYS 55 HG2 -0.02 -0.06 0.08 -0.04 1.46 1.41 1x84A1 LYS 55 HG3 -0.03 -0.00 0.09 -0.04 1.46 1.47 1x84A1 LYS 55 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1x84A1 LYS 55 HD3 -0.00 0.03 0.17 -0.04 1.68 1.83 1x84A1 LYS 55 HE2 -0.04 0.01 0.05 -0.04 2.99 2.98 1x84A1 LYS 55 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.92 1x84A1 LYS 56 H -0.03 0.06 0.15 -0.55 8.42 8.04 1x84A1 LYS 56 HA -0.06 0.14 0.38 -0.75 4.32 4.03 1x84A1 LYS 56 HB2 -0.34 0.01 0.12 -0.04 1.87 1.62 1x84A1 LYS 56 HB3 -0.24 -0.06 0.14 -0.04 1.79 1.59 1x84A1 LYS 56 HG2 -0.23 0.02 -0.04 -0.04 1.46 1.17 1x84A1 LYS 56 HG3 -0.17 -0.05 -0.06 -0.04 1.46 1.14 1x84A1 LYS 56 HD2 -0.24 -0.03 0.04 -0.04 1.69 1.42 1x84A1 LYS 56 HD3 -0.45 -0.04 0.05 -0.04 1.68 1.19 1x84A1 LYS 56 HE2 -0.41 0.25 0.14 -0.04 2.99 2.93 1x84A1 LYS 56 HE3 -1.64 -0.15 0.04 -0.04 2.99 1.20 1x84A1 ALA 57 H -0.05 0.06 -0.12 -0.55 8.40 7.74 1x84A1 ALA 57 HA -0.11 0.16 0.91 -0.75 4.34 4.54 1x84A1 ALA 57 HB3 0.21 0.00 -0.13 -0.04 1.41 1.45 1x84A1 TRP 58 H -0.40 0.06 0.06 -0.55 7.97 7.13 1x84A1 TRP 58 HA 0.01 0.03 0.27 -0.75 4.62 4.18 1x84A1 TRP 58 HB2 -0.03 0.05 -0.27 -0.04 3.23 2.93 1x84A1 TRP 58 HB3 0.01 -0.02 0.14 -0.04 3.23 3.31 1x84A1 TRP 58 HD1 0.10 0.08 -0.01 -0.04 7.22 7.35 1x84A1 TRP 58 HE1 0.17 0.08 0.01 -0.04 10.20 10.42 1x84A1 TRP 58 HE3 -0.02 -0.04 -0.32 -0.04 7.59 7.18 1x84A1 TRP 58 HZ2 0.23 0.05 -0.36 -0.04 7.44 7.32 1x84A1 TRP 58 HZ3 0.13 0.02 -0.21 -0.04 7.13 7.02 1x84A1 TRP 58 HH2 0.33 0.05 -0.38 -0.04 7.19 7.16 1x84A1 PRO 59 HA 0.00 0.09 0.39 -0.51 4.44 4.41 1x84A1 PRO 59 HB2 -0.02 -0.04 -0.07 -0.04 2.28 2.11 1x84A1 PRO 59 HB3 -0.01 0.19 -0.12 -0.04 2.02 2.04 1x84A1 PRO 59 HG2 -0.04 -0.07 -0.01 -0.04 2.03 1.87 1x84A1 PRO 59 HG3 -0.04 0.11 -0.06 -0.04 2.03 2.01 1x84A1 PRO 59 HD2 -0.11 -0.13 -0.02 -0.04 3.68 3.38 1x84A1 PRO 59 HD3 -0.05 0.20 -0.61 -0.04 3.65 3.15 1x84A1 GLY 60 H -0.07 0.40 -0.13 -0.55 8.43 8.10 1x84A1 GLY 60 HA2 -0.14 0.05 0.21 -0.51 4.01 3.63 1x84A1 GLY 60 HA3 -0.05 0.02 0.25 -0.51 4.01 3.72 1x84A1 VAL 61 H -0.03 0.22 -0.17 -0.55 8.24 7.71 1x84A1 VAL 61 HA 0.04 0.17 0.68 -0.75 4.13 4.25 1x84A1 VAL 61 HB 0.17 0.07 0.03 -0.04 2.12 2.35 1x84A1 VAL 61 HG13 0.19 0.01 -0.20 -0.04 0.97 0.93 1x84A1 VAL 61 HG23 0.34 0.03 -0.26 -0.04 0.95 1.02 1x84A1 TRP 62 H 0.18 0.25 0.21 -0.55 7.97 8.07 1x84A1 TRP 62 HA -0.02 0.19 0.77 -0.75 4.62 4.82 1x84A1 TRP 62 HB2 -0.21 0.20 0.25 -0.04 3.23 3.44 1x84A1 TRP 62 HB3 0.06 -0.04 -0.01 -0.04 3.23 3.21 1x84A1 TRP 62 HD1 -0.13 0.10 0.07 -0.04 7.22 7.22 1x84A1 TRP 62 HE1 -0.05 -0.01 -0.05 -0.04 10.20 10.05 1x84A1 TRP 62 HE3 -0.01 0.09 -0.29 -0.04 7.59 7.34 1x84A1 TRP 62 HZ2 -0.04 -0.00 -0.12 -0.04 7.44 7.24 1x84A1 TRP 62 HZ3 -0.04 0.02 -0.39 -0.04 7.13 6.68 1x84A1 TRP 62 HH2 -0.06 -0.03 -0.30 -0.04 7.19 6.76 1x84A1 THR 63 H 0.17 0.76 0.45 -0.55 8.28 9.12 1x84A1 THR 63 HA 0.05 -0.01 0.77 -0.75 4.39 4.45 1x84A1 THR 63 HB -0.04 0.03 -0.30 -0.04 4.32 3.97 1x84A1 THR 63 HG23 -0.13 0.12 -0.10 -0.04 1.22 1.06 1x84A1 ASN 64 H -0.38 0.01 0.10 -0.55 8.53 7.71 1x84A1 ASN 64 HA -0.63 0.16 0.64 -0.75 4.76 4.17 1x84A1 ASN 64 HB2 -1.61 -0.08 0.26 -0.04 2.88 1.42 1x84A1 ASN 64 HB3 -2.25 0.01 0.10 -0.04 2.79 0.61 1x84A1 ASN 64 HD21 -0.30 -0.06 -0.11 -0.04 7.03 6.52 1x84A1 ASN 64 HD22 -0.59 0.35 -0.04 -0.04 7.74 7.42 1x84A1 SER 65 H -0.56 0.15 0.37 -0.55 8.46 7.88 1x84A1 SER 65 HA -0.27 0.07 0.05 -0.75 4.49 3.59 1x84A1 SER 65 HB2 -0.17 0.04 0.10 -0.04 3.95 3.88 1x84A1 SER 65 HB3 -0.23 -0.02 0.07 -0.04 3.93 3.71 1x84A1 VAL 66 H -0.17 0.41 0.14 -0.55 8.24 8.07 1x84A1 VAL 66 HA -0.12 0.15 0.66 -0.75 4.13 4.07 1x84A1 VAL 66 HB -0.04 0.12 -0.23 -0.04 2.12 1.93 1x84A1 VAL 66 HG13 0.08 -0.04 -0.19 -0.04 0.97 0.78 1x84A1 VAL 66 HG23 0.09 -0.01 -0.32 -0.04 0.95 0.67 1x84A1 CYS 67 H -0.21 0.29 0.15 -0.55 8.50 8.18 1x84A1 CYS 67 HA -0.64 0.14 0.77 -0.75 4.58 4.10 1x84A1 CYS 67 HB2 -0.40 -0.01 -0.01 -0.04 2.97 2.51 1x84A1 CYS 67 HB3 -0.48 0.26 0.27 -0.04 2.97 2.98 1x84A1 GLY 68 H -1.30 0.54 0.30 -0.55 8.43 7.42 1x84A1 GLY 68 HA2 -0.40 0.11 0.50 -0.51 4.01 3.72 1x84A1 GLY 68 HA3 -0.40 0.01 0.22 -0.51 4.01 3.34 1x84A1 HIS 69 H 0.12 0.20 0.05 -0.55 8.41 8.25 1x84A1 HIS 69 HA 0.10 0.25 0.95 -0.75 4.63 5.17 1x84A1 HIS 69 HB2 0.02 -0.06 0.16 -0.04 3.26 3.34 1x84A1 HIS 69 HB3 0.07 0.12 0.13 -0.04 3.20 3.48 1x84A1 HIS 69 HD2 0.37 0.28 0.05 -0.04 6.97 7.62 1x84A1 HIS 69 HE1 -0.14 -0.02 -0.10 -0.04 7.75 7.45 1x84A1 PRO 70 HA 0.09 -0.05 0.42 -0.51 4.44 4.39 1x84A1 PRO 70 HB2 0.11 0.05 -0.09 -0.04 2.28 2.31 1x84A1 PRO 70 HB3 0.05 0.05 -0.09 -0.04 2.02 1.99 1x84A1 PRO 70 HG2 0.16 0.06 -0.07 -0.04 2.03 2.15 1x84A1 PRO 70 HG3 0.18 -0.03 -0.09 -0.04 2.03 2.05 1x84A1 PRO 70 HD2 0.20 0.18 -0.11 -0.04 3.68 3.91 1x84A1 PRO 70 HD3 0.33 0.08 -0.08 -0.04 3.65 3.94 1x84A1 GLN 71 H 0.02 0.03 0.15 -0.55 8.47 8.12 1x84A1 GLN 71 HA 0.01 0.18 0.70 -0.75 4.36 4.49 1x84A1 GLN 71 HB2 0.00 0.00 0.01 -0.04 2.15 2.12 1x84A1 GLN 71 HB3 -0.07 -0.03 0.11 -0.04 2.02 1.99 1x84A1 GLN 71 HG2 -0.09 -0.01 0.07 -0.04 2.40 2.34 1x84A1 GLN 71 HG3 -0.14 0.00 0.04 -0.04 2.39 2.26 1x84A1 GLN 71 HE21 -0.26 0.52 0.14 -0.04 6.97 7.33 1x84A1 GLN 71 HE22 -0.09 0.19 -0.29 -0.04 7.69 7.47 1x84A1 LEU 72 H 0.70 0.11 0.07 -0.55 8.37 8.70 1x84A1 LEU 72 HA 0.10 0.03 0.36 -0.75 4.35 4.09 1x84A1 LEU 72 HB2 0.09 -0.03 0.14 -0.04 1.64 1.80 1x84A1 LEU 72 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 1x84A1 LEU 72 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 1x84A1 LEU 72 HD13 0.01 0.00 -0.01 -0.04 0.93 0.88 1x84A1 LEU 72 HD23 -0.24 0.00 -0.04 -0.04 0.89 0.57 1x84A1 GLY 73 H 0.05 0.14 0.16 -0.55 8.43 8.24 1x84A1 GLY 73 HA2 0.03 -0.01 0.32 -0.51 4.01 3.83 1x84A1 GLY 73 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 1x84A1 GLU 74 H 0.05 0.56 -0.35 -0.55 8.60 8.31 1x84A1 GLU 74 HA 0.00 0.08 0.72 -0.75 4.29 4.34 1x84A1 GLU 74 HB2 0.01 0.03 -0.08 -0.04 2.09 2.01 1x84A1 GLU 74 HB3 0.02 0.01 0.07 -0.04 1.99 2.06 1x84A1 GLU 74 HG2 -0.05 0.13 -0.15 -0.04 2.34 2.24 1x84A1 GLU 74 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1x84A1 SER 75 H -0.02 0.12 0.14 -0.55 8.46 8.15 1x84A1 SER 75 HA -0.01 0.17 0.50 -0.75 4.49 4.39 1x84A1 SER 75 HB2 -0.04 0.01 0.13 -0.04 3.95 4.01 1x84A1 SER 75 HB3 -0.02 0.14 0.13 -0.04 3.93 4.14 1x84A1 ASN 76 H -0.02 0.21 0.16 -0.55 8.53 8.33 1x84A1 ASN 76 HA -0.11 0.15 0.40 -0.75 4.76 4.44 1x84A1 ASN 76 HB2 -0.01 -0.06 0.12 -0.04 2.88 2.89 1x84A1 ASN 76 HB3 -0.20 0.06 -0.06 -0.04 2.79 2.55 1x84A1 ASN 76 HD21 0.20 0.08 0.07 -0.04 7.03 7.33 1x84A1 ASN 76 HD22 0.37 -0.04 0.04 -0.04 7.74 8.07 1x84A1 GLU 77 H -0.23 0.10 -0.15 -0.55 8.60 7.77 1x84A1 GLU 77 HA -0.54 0.11 0.32 -0.75 4.29 3.43 1x84A1 GLU 77 HB2 -0.13 -0.07 0.05 -0.04 2.09 1.89 1x84A1 GLU 77 HB3 -0.15 0.08 0.00 -0.04 1.99 1.88 1x84A1 GLU 77 HG2 -0.06 0.11 0.02 -0.04 2.34 2.37 1x84A1 GLU 77 HG3 -0.27 0.07 -0.02 -0.04 2.34 2.08 1x84A1 ASP 78 H -0.15 0.05 -0.32 -0.55 8.40 7.42 1x84A1 ASP 78 HA -0.12 0.09 0.41 -0.75 4.63 4.26 1x84A1 ASP 78 HB2 -0.08 0.00 0.09 -0.04 2.71 2.68 1x84A1 ASP 78 HB3 -0.07 0.04 -0.02 -0.04 2.70 2.61 1x84A1 ALA 79 H -0.24 0.46 -0.37 -0.55 8.40 7.71 1x84A1 ALA 79 HA -0.13 0.02 0.38 -0.75 4.34 3.86 1x84A1 ALA 79 HB3 -0.20 0.04 -0.05 -0.04 1.41 1.16 1x84A1 VAL 80 H -0.72 0.49 -0.22 -0.55 8.24 7.24 1x84A1 VAL 80 HA -0.79 0.01 0.21 -0.75 4.13 2.81 1x84A1 VAL 80 HB -0.42 0.12 0.07 -0.04 2.12 1.85 1x84A1 VAL 80 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.60 1x84A1 VAL 80 HG23 -0.74 0.05 -0.15 -0.04 0.95 0.07 1x84A1 ILE 81 H -0.21 0.55 -0.16 -0.55 8.25 7.88 1x84A1 ILE 81 HA -0.05 0.02 0.37 -0.75 4.18 3.77 1x84A1 ILE 81 HB -0.09 0.06 0.14 -0.04 1.89 1.97 1x84A1 ILE 81 HG12 -0.04 0.00 -0.03 -0.04 1.49 1.38 1x84A1 ILE 81 HG13 -0.10 0.02 0.02 -0.04 1.21 1.11 1x84A1 ILE 81 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1x84A1 ILE 81 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.66 1x84A1 ARG 82 H -0.09 0.63 -0.22 -0.55 8.46 8.24 1x84A1 ARG 82 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1x84A1 ARG 82 HB2 -0.03 0.01 0.09 -0.04 1.90 1.92 1x84A1 ARG 82 HB3 -0.03 0.10 0.17 -0.04 1.80 2.00 1x84A1 ARG 82 HG2 -0.01 -0.01 -0.25 -0.04 1.67 1.36 1x84A1 ARG 82 HG3 0.00 -0.04 0.00 -0.04 1.67 1.60 1x84A1 ARG 82 HD2 -0.06 -0.00 -0.03 -0.04 3.22 3.09 1x84A1 ARG 82 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1x84A1 ARG 83 H 0.04 0.72 -0.09 -0.55 8.46 8.57 1x84A1 ARG 83 HA 0.14 -0.01 0.43 -0.75 4.34 4.16 1x84A1 ARG 83 HB2 0.40 0.10 -0.03 -0.04 1.90 2.33 1x84A1 ARG 83 HB3 0.18 -0.02 -0.05 -0.04 1.80 1.87 1x84A1 ARG 83 HG2 0.28 0.07 -0.06 -0.04 1.67 1.92 1x84A1 ARG 83 HG3 0.21 -0.02 -0.09 -0.04 1.67 1.73 1x84A1 ARG 83 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.12 1x84A1 ARG 83 HD3 0.01 0.00 -0.04 -0.04 3.22 3.16 1x84A1 CYS 84 H 0.04 0.63 -0.28 -0.55 8.50 8.34 1x84A1 CYS 84 HA 0.03 -0.02 0.43 -0.75 4.58 4.26 1x84A1 CYS 84 HB2 0.01 0.11 0.10 -0.04 2.97 3.15 1x84A1 CYS 84 HB3 0.02 0.04 -0.11 -0.04 2.97 2.89 1x84A1 ARG 85 H 0.04 0.51 -0.18 -0.55 8.46 8.27 1x84A1 ARG 85 HA 0.02 -0.06 0.36 -0.75 4.34 3.91 1x84A1 ARG 85 HB2 0.05 0.12 0.16 -0.04 1.90 2.19 1x84A1 ARG 85 HB3 0.04 -0.06 -0.05 -0.04 1.80 1.68 1x84A1 ARG 85 HG2 0.02 -0.05 -0.14 -0.04 1.67 1.45 1x84A1 ARG 85 HG3 0.02 0.17 0.06 -0.04 1.67 1.88 1x84A1 ARG 85 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1x84A1 ARG 85 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 1x84A1 TYR 86 H 0.16 0.54 -0.09 -0.55 8.29 8.35 1x84A1 TYR 86 HA -0.01 0.05 0.37 -0.75 4.56 4.22 1x84A1 TYR 86 HB2 0.00 0.04 0.09 -0.04 3.06 3.15 1x84A1 TYR 86 HB3 0.01 -0.02 0.12 -0.04 2.98 3.04 1x84A1 TYR 86 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.02 1x84A1 TYR 86 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1x84A1 GLU 87 H 0.11 0.69 0.03 -0.55 8.60 8.89 1x84A1 GLU 87 HA -0.09 0.03 0.74 -0.75 4.29 4.23 1x84A1 GLU 87 HB2 -0.00 0.09 0.11 -0.04 2.09 2.25 1x84A1 GLU 87 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 1x84A1 GLU 87 HG2 0.16 -0.06 0.03 -0.04 2.34 2.43 1x84A1 GLU 87 HG3 0.16 0.06 0.14 -0.04 2.34 2.66 1x84A1 LEU 88 H -0.03 0.45 -0.06 -0.55 8.37 8.18 1x84A1 LEU 88 HA -0.11 0.09 0.88 -0.75 4.35 4.46 1x84A1 LEU 88 HB2 -0.05 0.14 0.08 -0.04 1.64 1.77 1x84A1 LEU 88 HB3 -0.10 -0.11 0.06 -0.04 1.64 1.46 1x84A1 LEU 88 HG -0.09 -0.04 -0.21 -0.04 1.64 1.26 1x84A1 LEU 88 HD13 -0.13 0.02 -0.10 -0.04 0.93 0.68 1x84A1 LEU 88 HD23 -0.22 0.02 -0.11 -0.04 0.89 0.54 1x84A1 GLY 89 H -0.04 0.32 -0.07 -0.55 8.43 8.08 1x84A1 GLY 89 HA2 -0.02 0.12 0.41 -0.51 4.01 4.01 1x84A1 GLY 89 HA3 -0.03 -0.02 0.46 -0.51 4.01 3.92 1x84A1 VAL 90 H 0.00 0.31 -0.39 -0.55 8.24 7.62 1x84A1 VAL 90 HA 0.03 0.27 0.90 -0.75 4.13 4.57 1x84A1 VAL 90 HB 0.03 0.11 -0.28 -0.04 2.12 1.94 1x84A1 VAL 90 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1x84A1 VAL 90 HG23 0.09 0.07 -0.14 -0.04 0.95 0.93 1x84A1 GLU 91 H 0.03 0.12 0.11 -0.55 8.60 8.32 1x84A1 GLU 91 HA 0.02 0.15 0.69 -0.75 4.29 4.41 1x84A1 GLU 91 HB2 0.03 -0.08 -0.03 -0.04 2.09 1.97 1x84A1 GLU 91 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 1x84A1 GLU 91 HG2 0.02 0.03 -0.07 -0.04 2.34 2.28 1x84A1 GLU 91 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 1x84A1 ILE 92 H 0.03 0.24 0.16 -0.55 8.25 8.13 1x84A1 ILE 92 HA 0.07 0.20 1.02 -0.75 4.18 4.72 1x84A1 ILE 92 HB 0.08 0.04 -0.02 -0.04 1.89 1.94 1x84A1 ILE 92 HG12 0.01 -0.06 -0.07 -0.04 1.49 1.33 1x84A1 ILE 92 HG13 0.02 0.07 -0.28 -0.04 1.21 0.98 1x84A1 ILE 92 HG23 0.06 -0.02 -0.45 -0.04 0.93 0.48 1x84A1 ILE 92 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.63 1x84A1 THR 93 H 0.10 0.48 0.24 -0.55 8.28 8.54 1x84A1 THR 93 HA 0.05 0.10 0.64 -0.75 4.39 4.42 1x84A1 THR 93 HB 0.08 0.08 0.12 -0.04 4.32 4.55 1x84A1 THR 93 HG23 0.07 0.03 -0.00 -0.04 1.22 1.28 1x84A1 PRO 94 HA 0.01 0.06 0.39 -0.51 4.44 4.39 1x84A1 PRO 94 HB2 0.05 0.02 0.07 -0.04 2.28 2.38 1x84A1 PRO 94 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1x84A1 PRO 94 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1x84A1 PRO 94 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1x84A1 PRO 94 HD2 0.05 0.09 0.19 -0.04 3.68 3.96 1x84A1 PRO 94 HD3 0.03 0.12 0.22 -0.04 3.65 3.99 1x84A1 PRO 95 HA 0.12 0.19 0.46 -0.51 4.44 4.70 1x84A1 PRO 95 HB2 -0.17 -0.09 -0.01 -0.04 2.28 1.97 1x84A1 PRO 95 HB3 -0.04 -0.00 -0.03 -0.04 2.02 1.90 1x84A1 PRO 95 HG2 -0.23 -0.02 0.10 -0.04 2.03 1.83 1x84A1 PRO 95 HG3 -0.08 0.07 -0.01 -0.04 2.03 1.98 1x84A1 PRO 95 HD2 -0.06 -0.02 0.17 -0.04 3.68 3.72 1x84A1 PRO 95 HD3 -0.03 0.22 0.16 -0.04 3.65 3.97 1x84A1 GLU 96 H 0.23 0.65 0.42 -0.55 8.60 9.36 1x84A1 GLU 96 HA 0.19 0.11 0.83 -0.75 4.29 4.67 1x84A1 GLU 96 HB2 0.19 -0.01 0.09 -0.04 2.09 2.32 1x84A1 GLU 96 HB3 0.35 0.09 0.14 -0.04 1.99 2.53 1x84A1 GLU 96 HG2 0.33 -0.04 -0.09 -0.04 2.34 2.50 1x84A1 GLU 96 HG3 0.17 0.03 -1.14 -0.04 2.34 1.36 1x84A1 SER 97 H 0.14 0.13 0.16 -0.55 8.46 8.34 1x84A1 SER 97 HA -0.15 0.13 0.59 -0.75 4.49 4.31 1x84A1 SER 97 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 1x84A1 SER 97 HB3 0.05 0.00 0.17 -0.04 3.93 4.11 1x84A1 ILE 98 H -0.18 0.57 0.35 -0.55 8.25 8.44 1x84A1 ILE 98 HA -0.03 0.29 1.15 -0.75 4.18 4.83 1x84A1 ILE 98 HB -0.11 0.00 0.01 -0.04 1.89 1.76 1x84A1 ILE 98 HG12 -0.11 0.01 -0.33 -0.04 1.49 1.02 1x84A1 ILE 98 HG13 -0.06 0.01 -0.39 -0.04 1.21 0.73 1x84A1 ILE 98 HG23 -0.04 0.02 -0.34 -0.04 0.93 0.53 1x84A1 ILE 98 HD13 -0.36 -0.02 -0.13 -0.04 0.88 0.33 1x84A1 TYR 99 H -0.07 0.25 0.10 -0.55 8.29 8.02 1x84A1 TYR 99 HA -0.07 0.12 0.59 -0.75 4.56 4.46 1x84A1 TYR 99 HB2 -0.15 0.12 -0.16 -0.04 3.06 2.83 1x84A1 TYR 99 HB3 -0.09 -0.03 0.23 -0.04 2.98 3.04 1x84A1 TYR 99 HD2 -0.13 -0.03 -0.02 -0.04 7.15 6.92 1x84A1 TYR 99 HE2 -0.07 0.09 -0.07 -0.04 6.85 6.76 1x84A1 PRO 100 HA -0.07 0.05 0.44 -0.51 4.44 4.35 1x84A1 PRO 100 HB2 0.03 0.07 0.00 -0.04 2.28 2.35 1x84A1 PRO 100 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1x84A1 PRO 100 HG2 0.07 0.05 0.03 -0.04 2.03 2.13 1x84A1 PRO 100 HG3 0.03 0.07 0.02 -0.04 2.03 2.11 1x84A1 PRO 100 HD2 0.12 0.12 0.09 -0.04 3.68 3.97 1x84A1 PRO 100 HD3 0.02 0.15 -0.07 -0.04 3.65 3.72 1x84A1 ASP 101 H 0.20 0.08 -0.23 -0.55 8.40 7.90 1x84A1 ASP 101 HA 0.04 0.25 0.76 -0.75 4.63 4.92 1x84A1 ASP 101 HB2 0.07 0.03 0.14 -0.04 2.71 2.92 1x84A1 ASP 101 HB3 0.07 -0.00 0.00 -0.04 2.70 2.73 1x84A1 PHE 102 H -0.12 0.20 -0.40 -0.55 8.34 7.47 1x84A1 PHE 102 HA -0.50 0.01 0.43 -0.75 4.62 3.81 1x84A1 PHE 102 HB2 -1.74 -0.08 0.08 -0.04 3.15 1.36 1x84A1 PHE 102 HB3 -0.39 0.27 0.05 -0.04 3.06 2.95 1x84A1 PHE 102 HD2 -0.23 0.11 -0.06 -0.04 7.28 7.06 1x84A1 PHE 102 HE2 0.15 -0.03 -0.14 -0.04 7.38 7.32 1x84A1 PHE 102 HZ -0.44 -0.06 -0.12 -0.04 7.32 6.66 1x84A1 ARG 103 H -0.55 0.23 0.24 -0.55 8.46 7.83 1x84A1 ARG 103 HA -0.29 0.21 0.87 -0.75 4.34 4.38 1x84A1 ARG 103 HB2 -0.12 0.06 -0.04 -0.04 1.90 1.75 1x84A1 ARG 103 HB3 -0.12 -0.04 -0.01 -0.04 1.80 1.59 1x84A1 ARG 103 HG2 -0.07 0.01 0.30 -0.04 1.67 1.87 1x84A1 ARG 103 HG3 -0.04 -0.04 -0.03 -0.04 1.67 1.52 1x84A1 ARG 103 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.04 1x84A1 ARG 103 HD3 -0.04 -0.05 -0.08 -0.04 3.22 3.01 1x84A1 TYR 104 H -0.08 0.61 0.32 -0.55 8.29 8.59 1x84A1 TYR 104 HA -0.40 0.13 0.75 -0.75 4.56 4.28 1x84A1 TYR 104 HB2 -1.10 0.03 -0.46 -0.04 3.06 1.49 1x84A1 TYR 104 HB3 -1.79 -0.05 -0.17 -0.04 2.98 0.93 1x84A1 TYR 104 HD2 -1.83 -0.01 -0.05 -0.04 7.15 5.22 1x84A1 TYR 104 HE2 -0.50 -0.07 -0.11 -0.04 6.85 6.12 1x84A1 ARG 105 H -0.97 0.29 0.18 -0.55 8.46 7.41 1x84A1 ARG 105 HA -0.04 0.34 0.95 -0.75 4.34 4.83 1x84A1 ARG 105 HB2 -0.08 -0.02 -0.03 -0.04 1.90 1.73 1x84A1 ARG 105 HB3 -0.18 -0.05 0.09 -0.04 1.80 1.62 1x84A1 ARG 105 HG2 -0.04 -0.00 -0.18 -0.04 1.67 1.41 1x84A1 ARG 105 HG3 0.04 0.09 0.04 -0.04 1.67 1.80 1x84A1 ARG 105 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1x84A1 ARG 105 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.04 1x84A1 ALA 106 H 0.19 0.67 0.35 -0.55 8.40 9.07 1x84A1 ALA 106 HA -0.08 0.14 0.65 -0.75 4.34 4.29 1x84A1 ALA 106 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 1x84A1 THR 107 H 0.24 0.26 0.17 -0.55 8.28 8.40 1x84A1 THR 107 HA 0.05 0.22 0.88 -0.75 4.39 4.78 1x84A1 THR 107 HB 0.03 -0.02 0.05 -0.04 4.32 4.35 1x84A1 THR 107 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.02 1x84A1 ASP 108 H -0.56 0.73 0.21 -0.55 8.40 8.24 1x84A1 ASP 108 HA -0.67 0.17 0.58 -0.75 4.63 3.95 1x84A1 ASP 108 HB2 -2.22 0.02 0.19 -0.04 2.71 0.66 1x84A1 ASP 108 HB3 -2.38 0.13 0.16 -0.04 2.70 0.56 1x84A1 PRO 109 HA -0.07 0.11 0.33 -0.51 4.44 4.30 1x84A1 PRO 109 HB2 -0.09 0.04 0.01 -0.04 2.28 2.20 1x84A1 PRO 109 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 1x84A1 PRO 109 HG2 -0.02 0.11 0.07 -0.04 2.03 2.14 1x84A1 PRO 109 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1x84A1 PRO 109 HD2 -0.36 0.09 0.20 -0.04 3.68 3.56 1x84A1 PRO 109 HD3 -0.32 0.12 0.24 -0.04 3.65 3.66 1x84A1 SER 110 H -0.22 0.02 -0.33 -0.55 8.46 7.39 1x84A1 SER 110 HA -0.08 0.24 0.81 -0.75 4.49 4.70 1x84A1 SER 110 HB2 -0.07 0.03 0.12 -0.04 3.95 3.98 1x84A1 SER 110 HB3 -0.11 0.01 0.04 -0.04 3.93 3.83 1x84A1 GLY 111 H -0.16 0.54 -0.31 -0.55 8.43 7.96 1x84A1 GLY 111 HA2 -0.08 0.06 0.23 -0.51 4.01 3.70 1x84A1 GLY 111 HA3 -0.07 0.12 0.60 -0.51 4.01 4.15 1x84A1 ILE 112 H -0.21 -0.03 -0.16 -0.55 8.25 7.30 1x84A1 ILE 112 HA -0.07 0.14 0.36 -0.75 4.18 3.86 1x84A1 ILE 112 HB -0.25 -0.17 0.11 -0.04 1.89 1.53 1x84A1 ILE 112 HG12 -0.12 -0.08 -0.12 -0.04 1.49 1.12 1x84A1 ILE 112 HG13 -0.11 0.26 -0.01 -0.04 1.21 1.31 1x84A1 ILE 112 HG23 -0.03 0.01 -0.35 -0.04 0.93 0.52 1x84A1 ILE 112 HD13 -0.07 0.02 -0.20 -0.04 0.88 0.59 1x84A1 VAL 113 H 0.03 0.73 0.34 -0.55 8.24 8.79 1x84A1 VAL 113 HA 0.16 0.21 1.02 -0.75 4.13 4.78 1x84A1 VAL 113 HB 0.08 -0.20 0.08 -0.04 2.12 2.04 1x84A1 VAL 113 HG13 0.14 0.01 -0.24 -0.04 0.97 0.84 1x84A1 VAL 113 HG23 0.04 0.04 -0.05 -0.04 0.95 0.93 1x84A1 GLU 114 H 0.66 0.38 0.27 -0.55 8.60 9.36 1x84A1 GLU 114 HA 0.39 0.22 0.80 -0.75 4.29 4.94 1x84A1 GLU 114 HB2 0.48 -0.07 0.02 -0.04 2.09 2.48 1x84A1 GLU 114 HB3 -0.09 0.01 -0.12 -0.04 1.99 1.75 1x84A1 GLU 114 HG2 0.37 0.04 -0.18 -0.04 2.34 2.53 1x84A1 GLU 114 HG3 -0.05 -0.04 -0.12 -0.04 2.34 2.09 1x84A1 ASN 115 H 0.19 0.24 -0.11 -0.55 8.53 8.31 1x84A1 ASN 115 HA 0.18 0.16 0.87 -0.75 4.76 5.22 1x84A1 ASN 115 HB2 0.13 0.03 -0.35 -0.04 2.88 2.65 1x84A1 ASN 115 HB3 0.12 0.08 -0.31 -0.04 2.79 2.64 1x84A1 ASN 115 HD21 0.03 -0.08 -0.05 -0.04 7.03 6.89 1x84A1 ASN 115 HD22 0.06 0.40 -0.04 -0.04 7.74 8.12 1x84A1 GLU 116 H 0.27 0.68 0.28 -0.55 8.60 9.29 1x84A1 GLU 116 HA -0.17 0.31 1.23 -0.75 4.29 4.91 1x84A1 GLU 116 HB2 0.04 -0.08 -0.15 -0.04 2.09 1.86 1x84A1 GLU 116 HB3 -0.10 0.09 -0.32 -0.04 1.99 1.62 1x84A1 GLU 116 HG2 -0.62 0.16 -0.27 -0.04 2.34 1.57 1x84A1 GLU 116 HG3 -0.29 -0.24 -0.67 -0.04 2.34 1.10 1x84A1 VAL 117 H -0.04 0.55 0.31 -0.55 8.24 8.51 1x84A1 VAL 117 HA -0.03 0.11 0.90 -0.75 4.13 4.36 1x84A1 VAL 117 HB 0.02 -0.02 0.19 -0.04 2.12 2.27 1x84A1 VAL 117 HG13 0.03 0.00 -0.03 -0.04 0.97 0.94 1x84A1 VAL 117 HG23 -0.00 -0.00 -0.04 -0.04 0.95 0.87 1x84A1 CYS 118 H -0.02 0.76 0.08 -0.55 8.50 8.78 1x84A1 CYS 118 HA 0.10 0.37 0.86 -0.75 4.58 5.15 1x84A1 CYS 118 HB2 0.10 -0.05 -0.49 -0.04 2.97 2.49 1x84A1 CYS 118 HB3 0.31 -0.04 -0.14 -0.04 2.97 3.06 1x84A1 PRO 119 HA -0.01 0.09 0.55 -0.51 4.44 4.56 1x84A1 PRO 119 HB2 -0.09 -0.07 -0.03 -0.04 2.28 2.05 1x84A1 PRO 119 HB3 0.02 0.09 0.22 -0.04 2.02 2.31 1x84A1 PRO 119 HG2 0.36 -0.03 0.18 -0.04 2.03 2.49 1x84A1 PRO 119 HG3 0.18 -0.02 0.13 -0.04 2.03 2.29 1x84A1 PRO 119 HD2 0.16 0.56 0.37 -0.04 3.68 4.73 1x84A1 PRO 119 HD3 0.10 0.07 -0.00 -0.04 3.65 3.77 1x84A1 VAL 120 H -0.16 0.29 0.25 -0.55 8.24 8.07 1x84A1 VAL 120 HA 0.13 0.27 0.94 -0.75 4.13 4.71 1x84A1 VAL 120 HB 0.01 -0.19 0.14 -0.04 2.12 2.04 1x84A1 VAL 120 HG13 0.17 0.01 -0.13 -0.04 0.97 0.98 1x84A1 VAL 120 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1x84A1 PHE 121 H 0.34 0.70 0.47 -0.55 8.34 9.29 1x84A1 PHE 121 HA 0.08 0.21 1.02 -0.75 4.62 5.17 1x84A1 PHE 121 HB2 0.09 -0.02 -0.02 -0.04 3.15 3.16 1x84A1 PHE 121 HB3 0.06 -0.00 0.02 -0.04 3.06 3.09 1x84A1 PHE 121 HD2 0.11 0.10 -0.32 -0.04 7.28 7.12 1x84A1 PHE 121 HE2 0.08 0.05 -0.15 -0.04 7.38 7.32 1x84A1 PHE 121 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.21 1x84A1 ALA 122 H 0.18 0.53 0.38 -0.55 8.40 8.94 1x84A1 ALA 122 HA 0.08 0.18 0.89 -0.75 4.34 4.73 1x84A1 ALA 122 HB3 -0.57 0.02 0.03 -0.04 1.41 0.85 1x84A1 ALA 123 H 0.08 0.57 0.40 -0.55 8.40 8.89 1x84A1 ALA 123 HA 0.30 0.14 0.50 -0.75 4.34 4.52 1x84A1 ALA 123 HB3 0.12 0.00 -0.10 -0.04 1.41 1.40 1x84A1 ARG 124 H 0.24 0.12 0.17 -0.55 8.46 8.44 1x84A1 ARG 124 HA 0.31 0.32 1.08 -0.75 4.34 5.30 1x84A1 ARG 124 HB2 0.15 -0.11 0.07 -0.04 1.90 1.97 1x84A1 ARG 124 HB3 0.16 0.11 0.01 -0.04 1.80 2.04 1x84A1 ARG 124 HG2 0.38 -0.10 -0.10 -0.04 1.67 1.82 1x84A1 ARG 124 HG3 0.13 -0.02 -0.00 -0.04 1.67 1.74 1x84A1 ARG 124 HD2 0.17 -0.03 -0.16 -0.04 3.22 3.16 1x84A1 ARG 124 HD3 0.36 0.01 -0.05 -0.04 3.22 3.50 1x84A1 THR 125 H 0.22 0.42 0.26 -0.55 8.28 8.63 1x84A1 THR 125 HA 0.12 0.22 0.73 -0.75 4.39 4.70 1x84A1 THR 125 HB 0.15 0.11 0.10 -0.04 4.32 4.64 1x84A1 THR 125 HG23 0.30 0.00 -0.11 -0.04 1.22 1.38 1x84A1 THR 126 H 0.06 0.66 0.19 -0.55 8.28 8.64 1x84A1 THR 126 HA 0.04 0.18 0.84 -0.75 4.39 4.69 1x84A1 THR 126 HB 0.03 -0.02 0.08 -0.04 4.32 4.37 1x84A1 THR 126 HG23 0.05 0.01 -0.31 -0.04 1.22 0.94 1x84A1 SER 127 H 0.05 0.23 0.16 -0.55 8.46 8.35 1x84A1 SER 127 HA 0.02 0.14 0.64 -0.75 4.49 4.53 1x84A1 SER 127 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 1x84A1 SER 127 HB3 0.02 0.04 -0.06 -0.04 3.93 3.89 1x84A1 ALA 128 H 0.02 0.10 0.13 -0.55 8.40 8.11 1x84A1 ALA 128 HA 0.05 0.03 0.54 -0.75 4.34 4.21 1x84A1 ALA 128 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1x84A1 LEU 129 H 0.13 0.01 0.14 -0.55 8.37 8.10 1x84A1 LEU 129 HA 0.03 0.28 0.61 -0.75 4.35 4.51 1x84A1 LEU 129 HB2 0.01 -0.09 0.01 -0.04 1.64 1.53 1x84A1 LEU 129 HB3 -0.13 0.08 -0.02 -0.04 1.64 1.52 1x84A1 LEU 129 HG 0.36 -0.10 0.03 -0.04 1.64 1.90 1x84A1 LEU 129 HD13 -0.29 -0.01 -0.07 -0.04 0.93 0.52 1x84A1 LEU 129 HD23 0.09 0.02 -0.12 -0.04 0.89 0.84 1x84A1 GLN 130 H -0.03 0.73 0.03 -0.55 8.47 8.67 1x84A1 GLN 130 HA 0.00 0.04 0.59 -0.75 4.36 4.23 1x84A1 GLN 130 HB2 0.00 0.04 -0.05 -0.04 2.15 2.10 1x84A1 GLN 130 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 1x84A1 GLN 130 HG2 -0.02 0.04 -0.17 -0.04 2.40 2.21 1x84A1 GLN 130 HG3 0.00 -0.03 0.03 -0.04 2.39 2.36 1x84A1 GLN 130 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1x84A1 GLN 130 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 1x84A1 ILE 131 H -0.01 0.09 -0.02 -0.55 8.25 7.76 1x84A1 ILE 131 HA -0.09 0.15 0.24 -0.75 4.18 3.72 1x84A1 ILE 131 HB 0.02 -0.04 0.06 -0.04 1.89 1.88 1x84A1 ILE 131 HG12 -0.04 -0.04 -0.10 -0.04 1.49 1.27 1x84A1 ILE 131 HG13 0.11 -0.00 -0.10 -0.04 1.21 1.19 1x84A1 ILE 131 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.62 1x84A1 ILE 131 HD13 -0.42 0.01 -0.12 -0.04 0.88 0.31 1x84A1 ASN 132 H -0.10 0.67 0.32 -0.55 8.53 8.87 1x84A1 ASN 132 HA -0.10 0.10 0.95 -0.75 4.76 4.96 1x84A1 ASN 132 HB2 -0.23 0.21 0.20 -0.04 2.88 3.01 1x84A1 ASN 132 HB3 -0.16 0.05 0.46 -0.04 2.79 3.09 1x84A1 ASN 132 HD21 -0.49 -0.08 0.01 -0.04 7.03 6.43 1x84A1 ASN 132 HD22 -0.88 0.43 0.12 -0.04 7.74 7.37 1x84A1 ASP 133 H -0.05 0.23 0.12 -0.55 8.40 8.15 1x84A1 ASP 133 HA -0.04 0.39 0.31 -0.75 4.63 4.53 1x84A1 ASP 133 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 1x84A1 ASP 133 HB3 -0.01 0.04 0.08 -0.04 2.70 2.76 1x84A1 ASP 134 H -0.06 0.07 -0.47 -0.55 8.40 7.39 1x84A1 ASP 134 HA -0.02 0.13 0.77 -0.75 4.63 4.76 1x84A1 ASP 134 HB2 -0.03 0.02 0.00 -0.04 2.71 2.66 1x84A1 ASP 134 HB3 0.02 0.02 0.05 -0.04 2.70 2.74 1x84A1 GLU 135 H -0.05 0.45 -0.04 -0.55 8.60 8.42 1x84A1 GLU 135 HA -0.01 0.15 0.98 -0.75 4.29 4.66 1x84A1 GLU 135 HB2 -0.04 0.15 0.24 -0.04 2.09 2.39 1x84A1 GLU 135 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 1x84A1 GLU 135 HG2 0.03 -0.13 -0.22 -0.04 2.34 1.98 1x84A1 GLU 135 HG3 0.10 0.03 -0.02 -0.04 2.34 2.41 1x84A1 VAL 136 H -0.06 0.46 0.23 -0.55 8.24 8.32 1x84A1 VAL 136 HA -0.11 0.21 0.96 -0.75 4.13 4.44 1x84A1 VAL 136 HB -0.07 0.00 0.11 -0.04 2.12 2.12 1x84A1 VAL 136 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.73 1x84A1 VAL 136 HG23 -0.10 -0.01 -0.14 -0.04 0.95 0.66 1x84A1 MET 137 H -0.15 0.65 0.14 -0.55 8.47 8.56 1x84A1 MET 137 HA -0.05 0.18 0.86 -0.75 4.52 4.76 1x84A1 MET 137 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 1x84A1 MET 137 HB3 -0.08 -0.16 0.00 -0.04 2.03 1.75 1x84A1 MET 137 HG2 -0.22 0.22 -0.40 -0.04 2.63 2.19 1x84A1 MET 137 HG3 -0.23 -0.02 -0.27 -0.04 2.56 1.99 1x84A1 MET 137 HE3 -0.06 -0.01 -0.02 -0.04 2.10 1.96 1x84A1 ASP 138 H -0.15 0.33 0.18 -0.55 8.40 8.21 1x84A1 ASP 138 HA -0.00 0.08 0.48 -0.75 4.63 4.44 1x84A1 ASP 138 HB2 -0.09 0.15 -0.29 -0.04 2.71 2.44 1x84A1 ASP 138 HB3 -0.37 -0.05 -0.12 -0.04 2.70 2.12 1x84A1 TYR 139 H -0.07 0.33 0.22 -0.55 8.29 8.22 1x84A1 TYR 139 HA 0.20 0.15 0.59 -0.75 4.56 4.75 1x84A1 TYR 139 HB2 -0.16 0.12 0.15 -0.04 3.06 3.12 1x84A1 TYR 139 HB3 -0.10 0.06 -0.08 -0.04 2.98 2.82 1x84A1 TYR 139 HD2 -0.20 -0.02 -0.30 -0.04 7.15 6.59 1x84A1 TYR 139 HE2 0.14 -0.02 -0.09 -0.04 6.85 6.84 1x84A1 GLN 140 H 0.17 0.70 0.31 -0.55 8.47 9.09 1x84A1 GLN 140 HA -0.00 0.07 0.76 -0.75 4.36 4.43 1x84A1 GLN 140 HB2 -0.02 0.01 -0.31 -0.04 2.15 1.79 1x84A1 GLN 140 HB3 -0.06 -0.03 0.00 -0.04 2.02 1.89 1x84A1 GLN 140 HG2 -0.16 -0.02 -0.09 -0.04 2.40 2.09 1x84A1 GLN 140 HG3 -0.01 0.03 -0.25 -0.04 2.39 2.12 1x84A1 GLN 140 HE21 -0.02 -0.03 0.08 -0.04 6.97 6.96 1x84A1 GLN 140 HE22 -0.02 0.09 0.06 -0.04 7.69 7.78 1x84A1 TRP 141 H 0.28 0.15 0.14 -0.55 7.97 7.99 1x84A1 TRP 141 HA 0.08 0.29 0.87 -0.75 4.62 5.11 1x84A1 TRP 141 HB2 0.08 -0.01 0.15 -0.04 3.23 3.40 1x84A1 TRP 141 HB3 0.07 -0.03 -0.03 -0.04 3.23 3.20 1x84A1 TRP 141 HD1 0.21 0.01 -0.01 -0.04 7.22 7.40 1x84A1 TRP 141 HE1 0.17 0.01 -0.04 -0.04 10.20 10.30 1x84A1 TRP 141 HE3 0.06 0.01 -0.41 -0.04 7.59 7.22 1x84A1 TRP 141 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.36 1x84A1 TRP 141 HZ3 0.04 0.05 -0.16 -0.04 7.13 7.03 1x84A1 TRP 141 HH2 0.02 0.02 -0.17 -0.04 7.19 7.02 1x84A1 CYS 142 H 0.23 0.60 0.28 -0.55 8.50 9.07 1x84A1 CYS 142 HA 0.12 0.18 0.87 -0.75 4.58 5.00 1x84A1 CYS 142 HB2 0.03 0.04 -0.34 -0.04 2.97 2.66 1x84A1 CYS 142 HB3 0.04 0.01 -0.15 -0.04 2.97 2.83 1x84A1 ASP 143 H 0.07 0.16 0.16 -0.55 8.40 8.24 1x84A1 ASP 143 HA 0.12 0.19 0.73 -0.75 4.63 4.92 1x84A1 ASP 143 HB2 0.04 -0.01 0.20 -0.04 2.71 2.90 1x84A1 ASP 143 HB3 0.04 -0.09 0.07 -0.04 2.70 2.67 1x84A1 LEU 144 H 0.16 0.33 0.22 -0.55 8.37 8.52 1x84A1 LEU 144 HA 0.13 0.07 0.28 -0.75 4.35 4.08 1x84A1 LEU 144 HB2 0.37 0.11 0.08 -0.04 1.64 2.16 1x84A1 LEU 144 HB3 0.11 0.03 0.08 -0.04 1.64 1.81 1x84A1 LEU 144 HG 0.02 -0.04 -0.22 -0.04 1.64 1.37 1x84A1 LEU 144 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.06 1x84A1 LEU 144 HD23 0.06 0.05 -0.20 -0.04 0.89 0.76 1x84A1 ALA 145 H -0.01 0.07 -0.29 -0.55 8.40 7.63 1x84A1 ALA 145 HA -0.19 0.13 0.35 -0.75 4.34 3.88 1x84A1 ALA 145 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 1x84A1 ASP 146 H -0.04 0.14 -0.20 -0.55 8.40 7.75 1x84A1 ASP 146 HA 0.03 0.08 0.44 -0.75 4.63 4.43 1x84A1 ASP 146 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 1x84A1 ASP 146 HB3 0.03 0.04 0.02 -0.04 2.70 2.74 1x84A1 VAL 147 H -0.03 0.37 -0.23 -0.55 8.24 7.80 1x84A1 VAL 147 HA -0.11 0.04 0.36 -0.75 4.13 3.67 1x84A1 VAL 147 HB 0.01 0.10 0.06 -0.04 2.12 2.25 1x84A1 VAL 147 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.66 1x84A1 VAL 147 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 1x84A1 LEU 148 H -0.10 0.56 -0.16 -0.55 8.37 8.12 1x84A1 LEU 148 HA -0.10 0.03 0.40 -0.75 4.35 3.92 1x84A1 LEU 148 HB2 -0.19 0.06 0.11 -0.04 1.64 1.58 1x84A1 LEU 148 HB3 -0.09 -0.00 -0.02 -0.04 1.64 1.49 1x84A1 LEU 148 HG -0.06 0.14 0.04 -0.04 1.64 1.72 1x84A1 LEU 148 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1x84A1 LEU 148 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1x84A1 HIS 149 H -0.19 0.51 -0.18 -0.55 8.41 8.00 1x84A1 HIS 149 HA -0.03 0.02 0.38 -0.75 4.63 4.24 1x84A1 HIS 149 HB2 -0.02 0.10 0.15 -0.04 3.26 3.45 1x84A1 HIS 149 HB3 -0.02 -0.05 -0.00 -0.04 3.20 3.09 1x84A1 HIS 149 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1x84A1 HIS 149 HE1 -0.00 -0.06 -0.07 -0.04 7.75 7.57 1x84A1 GLY 150 H -0.01 0.52 -0.26 -0.55 8.43 8.14 1x84A1 GLY 150 HA2 0.03 -0.01 0.43 -0.51 4.01 3.95 1x84A1 GLY 150 HA3 0.04 0.03 0.26 -0.51 4.01 3.83 1x84A1 ILE 151 H -0.28 0.65 -0.06 -0.55 8.25 8.01 1x84A1 ILE 151 HA -0.16 0.01 0.24 -0.75 4.18 3.52 1x84A1 ILE 151 HB -0.18 0.09 0.09 -0.04 1.89 1.85 1x84A1 ILE 151 HG12 -0.52 -0.05 -0.10 -0.04 1.49 0.79 1x84A1 ILE 151 HG13 -0.93 0.04 -0.04 -0.04 1.21 0.23 1x84A1 ILE 151 HG23 -0.07 -0.01 -0.22 -0.04 0.93 0.59 1x84A1 ILE 151 HD13 -0.11 -0.02 -0.18 -0.04 0.88 0.52 1x84A1 ASP 152 H -0.04 0.61 -0.30 -0.55 8.40 8.12 1x84A1 ASP 152 HA -0.01 0.02 0.44 -0.75 4.63 4.33 1x84A1 ASP 152 HB2 0.03 0.07 0.12 -0.04 2.71 2.89 1x84A1 ASP 152 HB3 0.02 -0.08 -0.01 -0.04 2.70 2.59 1x84A1 ALA 153 H -0.01 0.37 -0.30 -0.55 8.40 7.92 1x84A1 ALA 153 HA 0.02 0.07 0.58 -0.75 4.34 4.26 1x84A1 ALA 153 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 1x84A1 THR 154 H -0.10 0.68 -0.02 -0.55 8.28 8.28 1x84A1 THR 154 HA -0.40 0.16 0.88 -0.75 4.39 4.28 1x84A1 THR 154 HB -2.00 -0.10 0.12 -0.04 4.32 2.30 1x84A1 THR 154 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1x84A1 PRO 155 HA 0.06 0.04 0.40 -0.51 4.44 4.44 1x84A1 PRO 155 HB2 0.10 -0.04 -0.07 -0.04 2.28 2.23 1x84A1 PRO 155 HB3 0.03 0.10 0.09 -0.04 2.02 2.20 1x84A1 PRO 155 HG2 0.16 -0.07 0.02 -0.04 2.03 2.11 1x84A1 PRO 155 HG3 0.07 0.08 0.00 -0.04 2.03 2.14 1x84A1 PRO 155 HD2 0.02 0.12 -0.07 -0.04 3.68 3.71 1x84A1 PRO 155 HD3 -0.02 0.30 -0.48 -0.04 3.65 3.41 1x84A1 TRP 156 H -0.31 0.12 -0.29 -0.55 7.97 6.93 1x84A1 TRP 156 HA 0.12 0.09 0.35 -0.75 4.62 4.43 1x84A1 TRP 156 HB2 0.07 0.01 0.03 -0.04 3.23 3.31 1x84A1 TRP 156 HB3 0.08 -0.01 0.07 -0.04 3.23 3.33 1x84A1 TRP 156 HD1 0.06 0.02 0.02 -0.04 7.22 7.28 1x84A1 TRP 156 HE1 0.05 0.09 0.07 -0.04 10.20 10.36 1x84A1 TRP 156 HE3 0.03 0.03 -0.41 -0.04 7.59 7.20 1x84A1 TRP 156 HZ2 0.03 0.01 -0.00 -0.04 7.44 7.43 1x84A1 TRP 156 HZ3 -0.00 -0.01 -0.06 -0.04 7.13 7.02 1x84A1 TRP 156 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.11 1x84A1 ALA 157 H -0.65 0.48 -0.54 -0.55 8.40 7.14 1x84A1 ALA 157 HA 0.01 0.07 0.53 -0.75 4.34 4.19 1x84A1 ALA 157 HB3 -0.83 -0.00 0.05 -0.04 1.41 0.59 1x84A1 PHE 158 H 0.11 0.53 -0.30 -0.55 8.34 8.13 1x84A1 PHE 158 HA 0.13 0.20 0.93 -0.75 4.62 5.12 1x84A1 PHE 158 HB2 -0.01 0.07 -0.02 -0.04 3.15 3.15 1x84A1 PHE 158 HB3 0.02 -0.12 0.04 -0.04 3.06 2.96 1x84A1 PHE 158 HD2 -0.06 0.06 -0.17 -0.04 7.28 7.07 1x84A1 PHE 158 HE2 -0.20 0.00 -0.26 -0.04 7.38 6.88 1x84A1 PHE 158 HZ -0.19 -0.05 -0.12 -0.04 7.32 6.91 1x84A1 SER 159 H 0.20 0.46 0.29 -0.55 8.46 8.86 1x84A1 SER 159 HA 0.08 0.18 0.43 -0.75 4.49 4.42 1x84A1 SER 159 HB2 -0.27 0.02 0.08 -0.04 3.95 3.74 1x84A1 SER 159 HB3 -0.03 0.19 0.07 -0.04 3.93 4.12 1x84A1 PRO 160 HA 0.08 0.15 0.40 -0.51 4.44 4.56 1x84A1 PRO 160 HB2 0.15 0.02 -0.02 -0.04 2.28 2.39 1x84A1 PRO 160 HB3 0.20 0.11 0.10 -0.04 2.02 2.39 1x84A1 PRO 160 HG2 -0.03 -0.03 0.00 -0.04 2.03 1.93 1x84A1 PRO 160 HG3 0.44 0.11 0.03 -0.04 2.03 2.56 1x84A1 PRO 160 HD2 -0.55 0.04 0.19 -0.04 3.68 3.32 1x84A1 PRO 160 HD3 0.25 0.28 0.20 -0.04 3.65 4.33 1x84A1 TRP 161 H 0.30 0.13 -0.26 -0.55 7.97 7.58 1x84A1 TRP 161 HA 0.01 0.12 0.43 -0.75 4.62 4.43 1x84A1 TRP 161 HB2 -0.16 -0.03 -0.05 -0.04 3.23 2.95 1x84A1 TRP 161 HB3 0.07 0.05 -0.10 -0.04 3.23 3.20 1x84A1 TRP 161 HD1 -0.70 -0.04 -0.04 -0.04 7.22 6.40 1x84A1 TRP 161 HE1 -0.69 0.01 -0.14 -0.04 10.20 9.34 1x84A1 TRP 161 HE3 0.46 0.01 -0.18 -0.04 7.59 7.84 1x84A1 TRP 161 HZ2 -0.02 0.10 -0.28 -0.04 7.44 7.20 1x84A1 TRP 161 HZ3 -0.12 0.04 -0.15 -0.04 7.13 6.85 1x84A1 TRP 161 HH2 -0.08 0.13 -0.19 -0.04 7.19 7.01 1x84A1 MET 162 H 0.09 0.09 -0.24 -0.55 8.47 7.86 1x84A1 MET 162 HA 0.10 0.03 0.46 -0.75 4.52 4.35 1x84A1 MET 162 HB2 -0.09 -0.16 0.15 -0.04 2.15 2.00 1x84A1 MET 162 HB3 0.04 0.23 0.07 -0.04 2.03 2.33 1x84A1 MET 162 HG2 0.04 0.04 -0.23 -0.04 2.63 2.44 1x84A1 MET 162 HG3 -0.48 -0.07 -0.02 -0.04 2.56 1.95 1x84A1 MET 162 HE3 -0.33 0.02 -0.25 -0.04 2.10 1.50 1x84A1 VAL 163 H 0.05 0.50 -0.27 -0.55 8.24 7.97 1x84A1 VAL 163 HA -0.00 0.03 0.31 -0.75 4.13 3.71 1x84A1 VAL 163 HB 0.01 0.05 0.11 -0.04 2.12 2.25 1x84A1 VAL 163 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 1x84A1 VAL 163 HG23 0.08 0.06 -0.04 -0.04 0.95 1.01 1x84A1 MET 164 H -0.12 0.59 -0.11 -0.55 8.47 8.28 1x84A1 MET 164 HA -0.11 0.02 0.32 -0.75 4.52 4.00 1x84A1 MET 164 HB2 -0.28 0.03 0.07 -0.04 2.15 1.93 1x84A1 MET 164 HB3 -0.14 -0.05 0.01 -0.04 2.03 1.81 1x84A1 MET 164 HG2 -0.43 0.39 0.13 -0.04 2.63 2.68 1x84A1 MET 164 HG3 -1.49 -0.06 -0.02 -0.04 2.56 0.94 1x84A1 MET 164 HE3 -0.11 -0.01 0.02 -0.04 2.10 1.96 1x84A1 GLN 165 H -0.15 0.49 -0.37 -0.55 8.47 7.90 1x84A1 GLN 165 HA -0.11 -0.00 0.51 -0.75 4.36 3.99 1x84A1 GLN 165 HB2 0.22 0.08 0.12 -0.04 2.15 2.53 1x84A1 GLN 165 HB3 0.01 -0.07 -0.05 -0.04 2.02 1.87 1x84A1 GLN 165 HG2 -0.76 -0.06 -0.02 -0.04 2.40 1.52 1x84A1 GLN 165 HG3 -0.86 0.07 0.01 -0.04 2.39 1.57 1x84A1 GLN 165 HE21 0.16 -0.08 -0.17 -0.04 6.97 6.84 1x84A1 GLN 165 HE22 -0.00 0.01 -0.13 -0.04 7.69 7.52 1x84A1 ALA 166 H 0.05 0.61 -0.08 -0.55 8.40 8.44 1x84A1 ALA 166 HA -0.27 -0.02 0.25 -0.75 4.34 3.54 1x84A1 ALA 166 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 1x84A1 THR 167 H -0.07 0.32 -0.59 -0.55 8.28 7.39 1x84A1 THR 167 HA -0.08 0.14 0.65 -0.75 4.39 4.34 1x84A1 THR 167 HB -0.04 -0.10 0.02 -0.04 4.32 4.16 1x84A1 THR 167 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.04 1x84A1 ASN 168 H -0.12 0.39 -0.20 -0.55 8.53 8.06 1x84A1 ASN 168 HA -0.14 -0.00 0.57 -0.75 4.76 4.44 1x84A1 ASN 168 HB2 -0.25 0.11 0.18 -0.04 2.88 2.88 1x84A1 ASN 168 HB3 -0.44 0.14 0.22 -0.04 2.79 2.66 1x84A1 ASN 168 HD21 -0.31 -0.04 0.04 -0.04 7.03 6.69 1x84A1 ASN 168 HD22 -0.19 0.10 0.08 -0.04 7.74 7.68 1x84A1 ARG 169 H -0.12 0.15 0.21 -0.55 8.46 8.15 1x84A1 ARG 169 HA -0.11 0.14 0.34 -0.75 4.34 3.95 1x84A1 ARG 169 HB2 -0.08 0.05 0.20 -0.04 1.90 2.03 1x84A1 ARG 169 HB3 -0.10 -0.10 0.14 -0.04 1.80 1.70 1x84A1 ARG 169 HG2 -0.07 0.04 0.05 -0.04 1.67 1.66 1x84A1 ARG 169 HG3 -0.06 0.01 0.03 -0.04 1.67 1.62 1x84A1 ARG 169 HD2 -0.09 -0.01 -0.42 -0.04 3.22 2.66 1x84A1 ARG 169 HD3 -0.06 0.02 -0.05 -0.04 3.22 3.08 1x84A1 GLU 170 H -0.18 0.09 -0.05 -0.55 8.60 7.91 1x84A1 GLU 170 HA -0.12 0.06 0.38 -0.75 4.29 3.85 1x84A1 GLU 170 HB2 -0.22 0.04 0.07 -0.04 2.09 1.94 1x84A1 GLU 170 HB3 -0.12 0.04 0.07 -0.04 1.99 1.94 1x84A1 GLU 170 HG2 -0.10 0.04 0.05 -0.04 2.34 2.29 1x84A1 GLU 170 HG3 -0.11 -0.02 0.08 -0.04 2.34 2.25 1x84A1 ALA 171 H -0.36 0.05 -0.17 -0.55 8.40 7.37 1x84A1 ALA 171 HA -0.22 0.14 0.41 -0.75 4.34 3.92 1x84A1 ALA 171 HB3 -0.35 0.04 0.05 -0.04 1.41 1.11 1x84A1 ARG 172 H -0.22 0.60 -0.25 -0.55 8.46 8.04 1x84A1 ARG 172 HA -0.26 -0.03 0.33 -0.75 4.34 3.62 1x84A1 ARG 172 HB2 -0.17 0.31 0.04 -0.04 1.90 2.04 1x84A1 ARG 172 HB3 -0.13 0.03 0.06 -0.04 1.80 1.72 1x84A1 ARG 172 HG2 -0.11 -0.07 -0.18 -0.04 1.67 1.26 1x84A1 ARG 172 HG3 -0.15 -0.08 0.05 -0.04 1.67 1.45 1x84A1 ARG 172 HD2 -0.08 -0.02 -0.04 -0.04 3.22 3.03 1x84A1 ARG 172 HD3 -0.08 -0.10 -0.04 -0.04 3.22 2.96 1x84A1 LYS 173 H -0.13 0.55 -0.11 -0.55 8.42 8.17 1x84A1 LYS 173 HA -0.08 -0.03 0.47 -0.75 4.32 3.92 1x84A1 LYS 173 HB2 -0.10 0.06 0.21 -0.04 1.87 2.01 1x84A1 LYS 173 HB3 -0.09 0.11 0.18 -0.04 1.79 1.96 1x84A1 LYS 173 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.36 1x84A1 LYS 173 HG3 -0.06 -0.06 0.01 -0.04 1.46 1.30 1x84A1 LYS 173 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.50 1x84A1 LYS 173 HD3 -0.06 0.04 -0.26 -0.04 1.68 1.37 1x84A1 LYS 173 HE2 -0.06 -0.00 0.00 -0.04 2.99 2.89 1x84A1 LYS 173 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 1x84A1 ARG 174 H -0.11 0.66 0.01 -0.55 8.46 8.46 1x84A1 ARG 174 HA -0.03 0.00 0.27 -0.75 4.34 3.83 1x84A1 ARG 174 HB2 -0.07 0.05 0.10 -0.04 1.90 1.94 1x84A1 ARG 174 HB3 0.03 -0.04 0.07 -0.04 1.80 1.81 1x84A1 ARG 174 HG2 -0.04 -0.08 0.02 -0.04 1.67 1.54 1x84A1 ARG 174 HG3 -0.08 0.21 0.06 -0.04 1.67 1.82 1x84A1 ARG 174 HD2 -0.06 0.15 0.10 -0.04 3.22 3.38 1x84A1 ARG 174 HD3 -0.01 0.04 0.08 -0.04 3.22 3.29 1x84A1 LEU 175 H -0.16 0.60 -0.25 -0.55 8.37 8.01 1x84A1 LEU 175 HA -0.08 0.01 0.46 -0.75 4.35 3.98 1x84A1 LEU 175 HB2 -0.27 0.13 0.14 -0.04 1.64 1.59 1x84A1 LEU 175 HB3 -0.13 -0.10 -0.04 -0.04 1.64 1.33 1x84A1 LEU 175 HG -0.47 0.08 -0.04 -0.04 1.64 1.17 1x84A1 LEU 175 HD13 -1.32 -0.02 -0.16 -0.04 0.93 -0.61 1x84A1 LEU 175 HD23 -0.42 -0.03 -0.03 -0.04 0.89 0.37 1x84A1 SER 176 H -0.10 0.63 -0.11 -0.55 8.46 8.34 1x84A1 SER 176 HA -0.06 -0.09 0.34 -0.75 4.49 3.93 1x84A1 SER 176 HB2 -0.07 0.23 0.19 -0.04 3.95 4.26 1x84A1 SER 176 HB3 -0.06 -0.11 0.09 -0.04 3.93 3.81 1x84A1 ALA 177 H -0.03 0.31 -0.70 -0.55 8.40 7.43 1x84A1 ALA 177 HA -0.10 0.06 0.75 -0.75 4.34 4.30 1x84A1 ALA 177 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 1x84A1 PHE 178 H -0.03 0.53 -0.07 -0.55 8.34 8.22 1x84A1 PHE 178 HA -0.24 0.01 0.54 -0.75 4.62 4.18 1x84A1 PHE 178 HB2 -1.49 0.08 0.10 -0.04 3.15 1.80 1x84A1 PHE 178 HB3 -1.00 -0.10 0.07 -0.04 3.06 1.99 1x84A1 PHE 178 HD2 -0.08 0.08 -0.02 -0.04 7.28 7.22 1x84A1 PHE 178 HE2 0.04 -0.04 -0.14 -0.04 7.38 7.19 1x84A1 PHE 178 HZ 0.06 -0.03 -0.08 -0.04 7.32 7.23 1x84A1 THR 179 H -0.14 -0.32 -0.70 -0.55 8.28 6.57 1x84A1 THR 179 HA -0.02 0.21 0.88 -0.75 4.39 4.71 1x84A1 THR 179 HB 0.02 -0.04 0.11 -0.04 4.32 4.36 1x84A1 THR 179 HG23 0.06 0.12 0.01 -0.04 1.22 1.36