============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 17 1.000 -6.426 20.968 0.299 -99.200 -91.000 TYR 27 0.840 3.785 15.497 9.651 -99.200 -91.000 TYR 29 0.840 8.412 14.742 0.635 -99.200 -91.000 PHE 30 1.000 10.006 15.900 8.115 -99.200 -91.000 PHE 39 1.000 16.014 5.960 14.883 -99.200 -91.000 PHE 46 1.000 8.267 11.477 11.074 -99.200 -91.000 HIS 56 0.900 -5.956 15.728 10.959 -99.200 -91.000 PHE 61 1.000 -10.216 19.990 -2.273 -99.200 -91.000 PHE 63 1.000 -16.418 21.827 6.465 -99.200 -91.000 PHE 75 1.000 1.828 27.412 3.704 -99.200 -91.000 HIS 84 0.900 16.275 15.109 18.571 -99.200 -91.000 HIS 95 0.900 3.072 24.095 21.237 -99.200 -91.000 HIS 96 0.900 1.638 28.653 14.102 -99.200 -91.000 TYR 98 0.840 -0.949 21.548 20.598 -99.200 -91.000 TYR 102 0.840 -5.793 23.460 12.346 -99.200 -91.000 PHE 105 1.000 -6.649 29.385 10.373 -99.200 -91.000 TYR 114 0.840 -18.960 30.507 7.506 -99.200 -91.000 PHE 121 1.000 -10.726 25.729 10.697 -99.200 -91.000 PHE 130 1.000 -1.503 10.152 20.185 -99.200 -91.000 HIS 131 0.900 -1.310 13.882 14.153 -99.200 -91.000 PHE 135 1.000 5.335 13.250 14.605 -99.200 -91.000 PHE 138 1.000 7.743 6.939 18.641 -99.200 -91.000 PHE 148 1.000 15.576 0.330 17.656 -99.200 -91.000 TRP 156 1.040 12.697 -5.015 23.786 -99.200 -91.000 TRP6 156 1.020 12.780 -2.684 23.412 -99.200 -91.000 TYR 163 0.840 11.475 -13.853 18.410 -99.200 -91.000 HIS 165 0.900 14.686 -10.130 22.740 -99.200 -91.000 HIS 179 0.900 13.352 -8.606 7.443 -99.200 -91.000 HIS 183 0.900 12.963 -4.257 9.922 -99.200 -91.000 PHE 184 1.000 12.954 -7.334 17.225 -99.200 -91.000 TRP 191 1.040 -5.502 -6.384 22.327 -99.200 -91.000 TRP6 191 1.020 -3.578 -5.957 21.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b71A1 MET 1 HA 0.28 -0.14 0.21 -0.75 4.52 4.11 1b71A1 MET 1 HB2 0.10 -0.13 0.11 -0.04 2.15 2.18 1b71A1 MET 1 HB3 0.08 0.06 0.01 -0.04 2.03 2.14 1b71A1 MET 1 HG2 0.11 0.15 0.08 -0.04 2.63 2.93 1b71A1 MET 1 HG3 0.20 -0.12 0.06 -0.04 2.56 2.67 1b71A1 MET 1 HE3 0.17 0.04 0.04 -0.04 2.10 2.30 1b71A1 LYS 2 H 0.20 0.11 -0.01 -0.55 8.42 8.16 1b71A1 LYS 2 HA 0.06 0.04 0.35 -0.75 4.32 4.02 1b71A1 LYS 2 HB2 0.05 -0.08 0.22 -0.04 1.87 2.02 1b71A1 LYS 2 HB3 0.00 0.20 0.36 -0.04 1.79 2.32 1b71A1 LYS 2 HG2 0.08 -0.10 -0.42 -0.04 1.46 0.98 1b71A1 LYS 2 HG3 0.13 -0.02 0.06 -0.04 1.46 1.59 1b71A1 LYS 2 HD2 -0.07 -0.07 0.05 -0.04 1.69 1.55 1b71A1 LYS 2 HD3 -0.21 0.18 -0.04 -0.04 1.68 1.57 1b71A1 LYS 2 HE2 -0.29 0.14 0.10 -0.04 2.99 2.90 1b71A1 LYS 2 HE3 -0.60 -0.05 0.00 -0.04 2.99 2.29 1b71A1 SER 3 H 0.14 0.29 0.15 -0.55 8.46 8.49 1b71A1 SER 3 HA 0.06 0.21 0.98 -0.75 4.49 4.99 1b71A1 SER 3 HB2 0.03 0.08 0.08 -0.04 3.95 4.10 1b71A1 SER 3 HB3 0.05 0.04 0.11 -0.04 3.93 4.09 1b71A1 LEU 4 H -0.04 0.22 0.14 -0.55 8.37 8.14 1b71A1 LEU 4 HA -0.28 0.09 0.34 -0.75 4.35 3.75 1b71A1 LEU 4 HB2 -0.11 0.04 0.12 -0.04 1.64 1.65 1b71A1 LEU 4 HB3 -0.15 -0.09 -0.10 -0.04 1.64 1.26 1b71A1 LEU 4 HG -0.50 -0.09 -0.08 -0.04 1.64 0.94 1b71A1 LEU 4 HD13 -0.29 0.02 -0.08 -0.04 0.93 0.54 1b71A1 LEU 4 HD23 -0.13 0.06 -0.15 -0.04 0.89 0.63 1b71A1 LYS 5 H -0.02 0.06 -0.10 -0.55 8.42 7.81 1b71A1 LYS 5 HA -0.02 -0.04 0.30 -0.75 4.32 3.80 1b71A1 LYS 5 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 1b71A1 LYS 5 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.81 1b71A1 LYS 5 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.42 1b71A1 LYS 5 HG3 -0.01 0.08 0.02 -0.04 1.46 1.50 1b71A1 LYS 5 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 1b71A1 LYS 5 HD3 -0.04 -0.09 -0.02 -0.04 1.68 1.49 1b71A1 LYS 5 HE2 -0.04 0.08 -0.14 -0.04 2.99 2.85 1b71A1 LYS 5 HE3 -0.02 0.07 0.00 -0.04 2.99 3.00 1b71A1 GLY 6 H -0.01 0.09 0.20 -0.55 8.43 8.16 1b71A1 GLY 6 HA2 0.00 -0.01 0.37 -0.51 4.01 3.87 1b71A1 GLY 6 HA3 0.01 0.14 0.55 -0.51 4.01 4.20 1b71A1 SER 7 H 0.02 0.58 -0.11 -0.55 8.46 8.40 1b71A1 SER 7 HA 0.07 0.14 0.47 -0.75 4.49 4.41 1b71A1 SER 7 HB2 0.27 0.02 0.18 -0.04 3.95 4.37 1b71A1 SER 7 HB3 0.14 0.28 0.13 -0.04 3.93 4.44 1b71A1 ARG 8 H 0.06 0.22 0.19 -0.55 8.46 8.37 1b71A1 ARG 8 HA -0.01 0.18 0.74 -0.75 4.34 4.50 1b71A1 ARG 8 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 1b71A1 ARG 8 HB3 -0.00 0.00 0.09 -0.04 1.80 1.84 1b71A1 ARG 8 HG2 0.02 0.06 0.05 -0.04 1.67 1.76 1b71A1 ARG 8 HG3 0.03 -0.00 0.15 -0.04 1.67 1.81 1b71A1 ARG 8 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 1b71A1 ARG 8 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1b71A1 THR 9 H 0.06 0.16 -0.05 -0.55 8.28 7.91 1b71A1 THR 9 HA -0.07 0.09 0.37 -0.75 4.39 4.02 1b71A1 THR 9 HB -0.19 0.02 0.04 -0.04 4.32 4.15 1b71A1 THR 9 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.10 1b71A1 GLU 10 H -0.08 0.16 -0.44 -0.55 8.60 7.68 1b71A1 GLU 10 HA -0.12 0.03 0.25 -0.75 4.29 3.70 1b71A1 GLU 10 HB2 -0.10 0.09 -0.07 -0.04 2.09 1.96 1b71A1 GLU 10 HB3 -0.05 0.19 -0.00 -0.04 1.99 2.09 1b71A1 GLU 10 HG2 -0.04 0.07 -0.34 -0.04 2.34 1.99 1b71A1 GLU 10 HG3 -0.07 -0.03 -0.06 -0.04 2.34 2.14 1b71A1 LYS 11 H -0.05 0.31 -0.33 -0.55 8.42 7.79 1b71A1 LYS 11 HA -0.01 0.07 0.53 -0.75 4.32 4.16 1b71A1 LYS 11 HB2 -0.04 0.11 0.11 -0.04 1.87 2.01 1b71A1 LYS 11 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1b71A1 LYS 11 HG2 0.00 0.13 0.05 -0.04 1.46 1.61 1b71A1 LYS 11 HG3 -0.01 -0.10 -0.06 -0.04 1.46 1.25 1b71A1 LYS 11 HD2 -0.01 0.17 0.07 -0.04 1.69 1.88 1b71A1 LYS 11 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 1b71A1 LYS 11 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1b71A1 LYS 11 HE3 0.00 0.07 -0.03 -0.04 2.99 3.00 1b71A1 ASN 12 H -0.16 0.33 -0.32 -0.55 8.53 7.83 1b71A1 ASN 12 HA -0.54 0.05 0.45 -0.75 4.76 3.96 1b71A1 ASN 12 HB2 -0.38 0.05 0.21 -0.04 2.88 2.72 1b71A1 ASN 12 HB3 -1.72 -0.03 0.04 -0.04 2.79 1.04 1b71A1 ASN 12 HD21 -0.11 -0.02 -0.13 -0.04 7.03 6.72 1b71A1 ASN 12 HD22 -0.26 -0.01 -0.06 -0.04 7.74 7.37 1b71A1 ILE 13 H -0.03 0.73 -0.00 -0.55 8.25 8.40 1b71A1 ILE 13 HA 0.30 0.01 0.42 -0.75 4.18 4.15 1b71A1 ILE 13 HB -0.00 0.09 0.11 -0.04 1.89 2.05 1b71A1 ILE 13 HG12 -0.09 -0.03 0.01 -0.04 1.49 1.34 1b71A1 ILE 13 HG13 0.00 0.10 0.00 -0.04 1.21 1.28 1b71A1 ILE 13 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 1b71A1 ILE 13 HD13 -0.23 -0.00 -0.06 -0.04 0.88 0.55 1b71A1 LEU 14 H 0.04 0.48 -0.21 -0.55 8.37 8.13 1b71A1 LEU 14 HA 0.21 0.02 0.31 -0.75 4.35 4.14 1b71A1 LEU 14 HB2 0.05 0.01 0.07 -0.04 1.64 1.72 1b71A1 LEU 14 HB3 0.07 0.08 0.06 -0.04 1.64 1.81 1b71A1 LEU 14 HG 0.18 -0.02 -0.20 -0.04 1.64 1.55 1b71A1 LEU 14 HD13 0.24 -0.02 0.03 -0.04 0.93 1.14 1b71A1 LEU 14 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.86 1b71A1 THR 15 H 0.09 0.48 -0.41 -0.55 8.28 7.89 1b71A1 THR 15 HA 0.25 0.02 0.33 -0.75 4.39 4.23 1b71A1 THR 15 HB 0.10 0.07 0.19 -0.04 4.32 4.64 1b71A1 THR 15 HG23 0.21 -0.03 -0.08 -0.04 1.22 1.28 1b71A1 ALA 16 H 0.24 0.72 -0.08 -0.55 8.40 8.74 1b71A1 ALA 16 HA 0.30 -0.00 0.55 -0.75 4.34 4.43 1b71A1 ALA 16 HB3 0.53 0.02 0.10 -0.04 1.41 2.02 1b71A1 PHE 17 H 0.41 0.83 -0.04 -0.55 8.34 8.98 1b71A1 PHE 17 HA 0.18 -0.05 0.42 -0.75 4.62 4.42 1b71A1 PHE 17 HB2 0.22 -0.00 0.07 -0.04 3.15 3.39 1b71A1 PHE 17 HB3 0.17 0.12 0.16 -0.04 3.06 3.47 1b71A1 PHE 17 HD2 0.17 0.04 0.00 -0.04 7.28 7.45 1b71A1 PHE 17 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.24 1b71A1 PHE 17 HZ -0.38 0.00 -0.04 -0.04 7.32 6.87 1b71A1 ALA 18 H 0.23 0.57 -0.36 -0.55 8.40 8.29 1b71A1 ALA 18 HA -0.21 -0.00 0.32 -0.75 4.34 3.70 1b71A1 ALA 18 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1b71A1 GLY 19 H 0.18 0.52 -0.13 -0.55 8.43 8.45 1b71A1 GLY 19 HA2 -0.07 0.05 0.59 -0.51 4.01 4.07 1b71A1 GLY 19 HA3 0.27 0.05 0.36 -0.51 4.01 4.18 1b71A1 GLU 20 H 0.11 1.06 0.10 -0.55 8.60 9.32 1b71A1 GLU 20 HA 0.06 -0.01 0.50 -0.75 4.29 4.08 1b71A1 GLU 20 HB2 0.11 0.07 0.08 -0.04 2.09 2.31 1b71A1 GLU 20 HB3 0.14 -0.04 0.05 -0.04 1.99 2.11 1b71A1 GLU 20 HG2 0.30 -0.00 0.04 -0.04 2.34 2.64 1b71A1 GLU 20 HG3 0.38 0.00 -0.10 -0.04 2.34 2.58 1b71A1 SER 21 H -0.30 0.73 -0.19 -0.55 8.46 8.15 1b71A1 SER 21 HA -0.26 -0.01 0.45 -0.75 4.49 3.91 1b71A1 SER 21 HB2 -0.43 0.11 0.14 -0.04 3.95 3.74 1b71A1 SER 21 HB3 -0.35 -0.08 0.03 -0.04 3.93 3.49 1b71A1 GLN 22 H -0.25 0.43 -0.34 -0.55 8.47 7.76 1b71A1 GLN 22 HA -0.25 0.02 0.45 -0.75 4.36 3.82 1b71A1 GLN 22 HB2 -0.24 0.11 0.16 -0.04 2.15 2.15 1b71A1 GLN 22 HB3 -0.22 -0.08 0.10 -0.04 2.02 1.78 1b71A1 GLN 22 HG2 -0.27 -0.10 0.03 -0.04 2.40 2.01 1b71A1 GLN 22 HG3 -0.38 0.41 0.19 -0.04 2.39 2.57 1b71A1 GLN 22 HE21 -2.44 -0.07 -0.12 -0.04 6.97 4.30 1b71A1 GLN 22 HE22 -0.97 0.19 -0.11 -0.04 7.69 6.75 1b71A1 ALA 23 H -0.20 0.42 -0.36 -0.55 8.40 7.71 1b71A1 ALA 23 HA -0.51 -0.00 0.41 -0.75 4.34 3.48 1b71A1 ALA 23 HB3 -0.29 0.03 0.10 -0.04 1.41 1.20 1b71A1 ARG 24 H -0.23 0.54 -0.15 -0.55 8.46 8.06 1b71A1 ARG 24 HA -0.11 -0.02 0.50 -0.75 4.34 3.96 1b71A1 ARG 24 HB2 -0.10 0.02 0.09 -0.04 1.90 1.87 1b71A1 ARG 24 HB3 -0.17 0.14 0.17 -0.04 1.80 1.90 1b71A1 ARG 24 HG2 -0.13 -0.05 -0.28 -0.04 1.67 1.17 1b71A1 ARG 24 HG3 -0.06 0.01 0.01 -0.04 1.67 1.59 1b71A1 ARG 24 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 1b71A1 ARG 24 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.09 1b71A1 ASN 25 H -0.32 0.45 -0.21 -0.55 8.53 7.90 1b71A1 ASN 25 HA -0.52 0.01 0.39 -0.75 4.76 3.89 1b71A1 ASN 25 HB2 -0.34 0.16 0.18 -0.04 2.88 2.84 1b71A1 ASN 25 HB3 -0.66 -0.04 -0.03 -0.04 2.79 2.02 1b71A1 ASN 25 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.92 1b71A1 ASN 25 HD22 -0.09 0.02 0.01 -0.04 7.74 7.64 1b71A1 ARG 26 H -0.57 0.65 -0.07 -0.55 8.46 7.91 1b71A1 ARG 26 HA -0.81 -0.03 0.34 -0.75 4.34 3.08 1b71A1 ARG 26 HB2 -0.67 0.06 0.13 -0.04 1.90 1.38 1b71A1 ARG 26 HB3 -1.07 -0.06 -0.00 -0.04 1.80 0.63 1b71A1 ARG 26 HG2 -0.27 -0.09 -0.03 -0.04 1.67 1.23 1b71A1 ARG 26 HG3 -0.34 0.32 0.10 -0.04 1.67 1.71 1b71A1 ARG 26 HD2 -0.09 -0.04 -0.11 -0.04 3.22 2.95 1b71A1 ARG 26 HD3 -0.10 0.05 -0.05 -0.04 3.22 3.08 1b71A1 TYR 27 H -0.56 0.88 -0.13 -0.55 8.29 7.93 1b71A1 TYR 27 HA -0.28 -0.03 0.45 -0.75 4.56 3.94 1b71A1 TYR 27 HB2 -0.03 0.08 0.13 -0.04 3.06 3.19 1b71A1 TYR 27 HB3 0.24 -0.03 0.06 -0.04 2.98 3.21 1b71A1 TYR 27 HD2 0.08 -0.04 -0.20 -0.04 7.15 6.95 1b71A1 TYR 27 HE2 0.16 -0.03 -0.04 -0.04 6.85 6.90 1b71A1 ASN 28 H -0.24 0.74 -0.12 -0.55 8.53 8.35 1b71A1 ASN 28 HA 0.01 -0.04 0.42 -0.75 4.76 4.40 1b71A1 ASN 28 HB2 -0.25 0.15 0.22 -0.04 2.88 2.96 1b71A1 ASN 28 HB3 -0.02 -0.06 0.00 -0.04 2.79 2.67 1b71A1 ASN 28 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 1b71A1 ASN 28 HD22 -0.10 0.02 -0.08 -0.04 7.74 7.55 1b71A1 TYR 29 H -0.53 0.75 -0.05 -0.55 8.29 7.91 1b71A1 TYR 29 HA -0.07 -0.01 0.42 -0.75 4.56 4.15 1b71A1 TYR 29 HB2 -0.27 0.06 0.07 -0.04 3.06 2.88 1b71A1 TYR 29 HB3 -0.07 -0.07 0.05 -0.04 2.98 2.84 1b71A1 TYR 29 HD2 -0.14 -0.06 -0.08 -0.04 7.15 6.82 1b71A1 TYR 29 HE2 -0.10 -0.02 -0.05 -0.04 6.85 6.64 1b71A1 PHE 30 H -0.32 0.84 -0.10 -0.55 8.34 8.21 1b71A1 PHE 30 HA -0.28 -0.02 0.48 -0.75 4.62 4.05 1b71A1 PHE 30 HB2 -1.17 0.09 0.19 -0.04 3.15 2.22 1b71A1 PHE 30 HB3 -1.74 -0.10 0.00 -0.04 3.06 1.18 1b71A1 PHE 30 HD2 -0.12 -0.05 -0.07 -0.04 7.28 7.00 1b71A1 PHE 30 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1b71A1 PHE 30 HZ -0.03 0.03 -0.00 -0.04 7.32 7.28 1b71A1 GLY 31 H -0.11 0.89 -0.04 -0.55 8.43 8.62 1b71A1 GLY 31 HA2 0.26 -0.05 0.58 -0.51 4.01 4.28 1b71A1 GLY 31 HA3 0.15 0.09 0.38 -0.51 4.01 4.12 1b71A1 GLY 32 H 0.06 0.57 -0.12 -0.55 8.43 8.39 1b71A1 GLY 32 HA2 0.06 -0.01 0.47 -0.51 4.01 4.02 1b71A1 GLY 32 HA3 0.06 0.07 0.33 -0.51 4.01 3.96 1b71A1 GLN 33 H 0.06 0.61 -0.05 -0.55 8.47 8.55 1b71A1 GLN 33 HA 0.05 0.01 0.57 -0.75 4.36 4.24 1b71A1 GLN 33 HB2 0.07 0.05 0.13 -0.04 2.15 2.36 1b71A1 GLN 33 HB3 0.04 0.12 0.14 -0.04 2.02 2.28 1b71A1 GLN 33 HG2 0.03 0.31 0.02 -0.04 2.40 2.72 1b71A1 GLN 33 HG3 0.06 -0.17 -0.07 -0.04 2.39 2.17 1b71A1 GLN 33 HE21 0.03 0.02 -0.02 -0.04 6.97 6.97 1b71A1 GLN 33 HE22 0.05 -0.10 0.02 -0.04 7.69 7.63 1b71A1 ALA 34 H 0.10 0.54 -0.19 -0.55 8.40 8.30 1b71A1 ALA 34 HA 0.25 -0.06 0.47 -0.75 4.34 4.24 1b71A1 ALA 34 HB3 0.28 0.01 0.08 -0.04 1.41 1.73 1b71A1 LYS 35 H 0.10 0.60 -0.07 -0.55 8.42 8.49 1b71A1 LYS 35 HA 0.04 -0.06 0.31 -0.75 4.32 3.86 1b71A1 LYS 35 HB2 0.06 0.04 0.15 -0.04 1.87 2.08 1b71A1 LYS 35 HB3 0.04 0.15 0.10 -0.04 1.79 2.04 1b71A1 LYS 35 HG2 -0.00 0.00 0.02 -0.04 1.46 1.44 1b71A1 LYS 35 HG3 0.03 0.00 -0.00 -0.04 1.46 1.45 1b71A1 LYS 35 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.62 1b71A1 LYS 35 HD3 0.03 0.07 -0.21 -0.04 1.68 1.52 1b71A1 LYS 35 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1b71A1 LYS 35 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1b71A1 LYS 36 H 0.05 0.46 -0.22 -0.55 8.42 8.15 1b71A1 LYS 36 HA 0.00 0.04 0.49 -0.75 4.32 4.10 1b71A1 LYS 36 HB2 0.03 0.07 0.10 -0.04 1.87 2.03 1b71A1 LYS 36 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1b71A1 LYS 36 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1b71A1 LYS 36 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1b71A1 LYS 36 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1b71A1 LYS 36 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1b71A1 LYS 36 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1b71A1 LYS 36 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1b71A1 ASP 37 H 0.07 0.42 -0.28 -0.55 8.40 8.06 1b71A1 ASP 37 HA -0.01 0.05 0.45 -0.75 4.63 4.36 1b71A1 ASP 37 HB2 0.29 0.07 0.25 -0.04 2.71 3.27 1b71A1 ASP 37 HB3 0.27 -0.09 0.13 -0.04 2.70 2.97 1b71A1 GLY 38 H -0.08 0.34 -0.48 -0.55 8.43 7.66 1b71A1 GLY 38 HA2 -0.15 0.02 0.27 -0.51 4.01 3.63 1b71A1 GLY 38 HA3 -0.33 0.12 0.71 -0.51 4.01 4.00 1b71A1 PHE 39 H 0.02 0.55 -0.02 -0.55 8.34 8.35 1b71A1 PHE 39 HA 0.25 0.29 1.08 -0.75 4.62 5.49 1b71A1 PHE 39 HB2 0.06 -0.04 0.17 -0.04 3.15 3.29 1b71A1 PHE 39 HB3 0.01 -0.11 0.08 -0.04 3.06 3.00 1b71A1 PHE 39 HD2 0.09 0.00 -0.02 -0.04 7.28 7.31 1b71A1 PHE 39 HE2 0.12 -0.05 -0.00 -0.04 7.38 7.40 1b71A1 PHE 39 HZ 0.10 0.01 0.01 -0.04 7.32 7.41 1b71A1 VAL 40 H 0.12 0.56 -0.01 -0.55 8.24 8.37 1b71A1 VAL 40 HA 0.03 0.04 0.49 -0.75 4.13 3.93 1b71A1 VAL 40 HB -0.07 0.29 0.07 -0.04 2.12 2.37 1b71A1 VAL 40 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 1b71A1 VAL 40 HG23 -0.44 -0.01 -0.12 -0.04 0.95 0.34 1b71A1 GLN 41 H 0.15 0.32 -0.01 -0.55 8.47 8.37 1b71A1 GLN 41 HA 0.04 0.09 0.45 -0.75 4.36 4.19 1b71A1 GLN 41 HB2 0.14 0.12 0.04 -0.04 2.15 2.41 1b71A1 GLN 41 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 1b71A1 GLN 41 HG2 -0.01 -0.05 -0.14 -0.04 2.40 2.16 1b71A1 GLN 41 HG3 0.10 0.02 0.02 -0.04 2.39 2.48 1b71A1 GLN 41 HE21 0.23 0.02 -0.00 -0.04 6.97 7.18 1b71A1 GLN 41 HE22 0.20 -0.01 -0.03 -0.04 7.69 7.81 1b71A1 ILE 42 H -0.05 0.10 -0.34 -0.55 8.25 7.41 1b71A1 ILE 42 HA -0.59 0.07 0.47 -0.75 4.18 3.37 1b71A1 ILE 42 HB -0.03 0.08 0.05 -0.04 1.89 1.95 1b71A1 ILE 42 HG12 -1.43 0.02 -0.01 -0.04 1.49 0.03 1b71A1 ILE 42 HG13 -0.44 -0.02 -0.01 -0.04 1.21 0.69 1b71A1 ILE 42 HG23 -0.18 -0.00 -0.11 -0.04 0.93 0.59 1b71A1 ILE 42 HD13 -0.36 0.01 -0.03 -0.04 0.88 0.45 1b71A1 SER 43 H 0.08 0.51 -0.17 -0.55 8.46 8.34 1b71A1 SER 43 HA 0.24 -0.01 0.58 -0.75 4.49 4.55 1b71A1 SER 43 HB2 0.11 0.06 0.05 -0.04 3.95 4.13 1b71A1 SER 43 HB3 0.07 0.09 0.21 -0.04 3.93 4.26 1b71A1 ASP 44 H 0.03 0.61 -0.10 -0.55 8.40 8.40 1b71A1 ASP 44 HA 0.06 -0.00 0.41 -0.75 4.63 4.34 1b71A1 ASP 44 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 1b71A1 ASP 44 HB3 0.03 -0.04 0.04 -0.04 2.70 2.69 1b71A1 ILE 45 H -0.09 0.35 -0.41 -0.55 8.25 7.55 1b71A1 ILE 45 HA -0.06 0.04 0.60 -0.75 4.18 4.01 1b71A1 ILE 45 HB -0.32 0.08 0.18 -0.04 1.89 1.79 1b71A1 ILE 45 HG12 -0.01 -0.03 -0.00 -0.04 1.49 1.40 1b71A1 ILE 45 HG13 -0.03 -0.03 -0.05 -0.04 1.21 1.06 1b71A1 ILE 45 HG23 -0.28 -0.02 -0.10 -0.04 0.93 0.49 1b71A1 ILE 45 HD13 -0.10 0.14 -0.04 -0.04 0.88 0.85 1b71A1 PHE 46 H 0.01 0.60 -0.01 -0.55 8.34 8.39 1b71A1 PHE 46 HA 0.08 -0.02 0.54 -0.75 4.62 4.46 1b71A1 PHE 46 HB2 0.05 0.13 0.30 -0.04 3.15 3.59 1b71A1 PHE 46 HB3 0.10 0.11 0.08 -0.04 3.06 3.31 1b71A1 PHE 46 HD2 -0.00 -0.02 -0.04 -0.04 7.28 7.18 1b71A1 PHE 46 HE2 -0.34 -0.02 -0.07 -0.04 7.38 6.90 1b71A1 PHE 46 HZ -0.42 -0.02 -0.26 -0.04 7.32 6.57 1b71A1 ALA 47 H 0.18 0.70 -0.04 -0.55 8.40 8.69 1b71A1 ALA 47 HA 0.10 -0.03 0.33 -0.75 4.34 3.99 1b71A1 ALA 47 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1b71A1 GLU 48 H 0.03 0.61 -0.27 -0.55 8.60 8.42 1b71A1 GLU 48 HA 0.02 0.01 0.46 -0.75 4.29 4.03 1b71A1 GLU 48 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 1b71A1 GLU 48 HB3 -0.03 0.04 0.18 -0.04 1.99 2.14 1b71A1 GLU 48 HG2 0.02 -0.07 -0.10 -0.04 2.34 2.15 1b71A1 GLU 48 HG3 0.03 -0.02 0.03 -0.04 2.34 2.35 1b71A1 THR 49 H -0.05 0.88 0.02 -0.55 8.28 8.59 1b71A1 THR 49 HA -0.21 -0.03 0.46 -0.75 4.39 3.85 1b71A1 THR 49 HB -0.10 0.07 0.16 -0.04 4.32 4.41 1b71A1 THR 49 HG23 -0.71 -0.03 -0.01 -0.04 1.22 0.43 1b71A1 ALA 50 H 0.13 0.92 -0.10 -0.55 8.40 8.81 1b71A1 ALA 50 HA 0.18 -0.04 0.44 -0.75 4.34 4.17 1b71A1 ALA 50 HB3 0.06 0.02 0.08 -0.04 1.41 1.54 1b71A1 ASP 51 H 0.03 0.59 -0.19 -0.55 8.40 8.28 1b71A1 ASP 51 HA 0.00 -0.03 0.36 -0.75 4.63 4.21 1b71A1 ASP 51 HB2 0.02 0.18 0.22 -0.04 2.71 3.08 1b71A1 ASP 51 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 1b71A1 GLN 52 H -0.01 0.58 -0.18 -0.55 8.47 8.33 1b71A1 GLN 52 HA -0.07 0.02 0.57 -0.75 4.36 4.13 1b71A1 GLN 52 HB2 0.01 0.10 0.17 -0.04 2.15 2.39 1b71A1 GLN 52 HB3 -0.00 -0.08 0.04 -0.04 2.02 1.94 1b71A1 GLN 52 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 1b71A1 GLN 52 HG3 0.03 0.17 0.03 -0.04 2.39 2.58 1b71A1 GLN 52 HE21 0.13 -0.02 -0.04 -0.04 6.97 7.00 1b71A1 GLN 52 HE22 0.08 -0.00 -0.03 -0.04 7.69 7.69 1b71A1 GLU 53 H -0.00 0.79 -0.01 -0.55 8.60 8.84 1b71A1 GLU 53 HA -0.05 -0.04 0.63 -0.75 4.29 4.08 1b71A1 GLU 53 HB2 0.04 0.13 0.17 -0.04 2.09 2.39 1b71A1 GLU 53 HB3 0.06 -0.02 0.09 -0.04 1.99 2.08 1b71A1 GLU 53 HG2 0.20 0.35 0.05 -0.04 2.34 2.90 1b71A1 GLU 53 HG3 0.33 -0.06 -0.14 -0.04 2.34 2.43 1b71A1 ARG 54 H -0.02 0.57 -0.22 -0.55 8.46 8.23 1b71A1 ARG 54 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1b71A1 ARG 54 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 1b71A1 ARG 54 HB3 -0.01 0.27 0.21 -0.04 1.80 2.22 1b71A1 ARG 54 HG2 0.01 -0.03 -0.29 -0.04 1.67 1.32 1b71A1 ARG 54 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 1b71A1 ARG 54 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1b71A1 ARG 54 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 1b71A1 GLU 55 H -0.04 0.32 -0.46 -0.55 8.60 7.87 1b71A1 GLU 55 HA 0.05 0.03 0.47 -0.75 4.29 4.09 1b71A1 GLU 55 HB2 -0.02 0.10 0.16 -0.04 2.09 2.30 1b71A1 GLU 55 HB3 0.05 -0.05 0.07 -0.04 1.99 2.01 1b71A1 GLU 55 HG2 -0.00 0.30 0.10 -0.04 2.34 2.70 1b71A1 GLU 55 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1b71A1 HIS 56 H -0.05 0.48 -0.06 -0.55 8.41 8.24 1b71A1 HIS 56 HA 0.09 0.02 0.53 -0.75 4.63 4.52 1b71A1 HIS 56 HB2 0.15 0.06 0.18 -0.04 3.26 3.61 1b71A1 HIS 56 HB3 0.13 -0.06 0.02 -0.04 3.20 3.25 1b71A1 HIS 56 HD2 0.07 -0.04 -0.05 -0.04 6.97 6.91 1b71A1 HIS 56 HE1 0.16 -0.03 -0.09 -0.04 7.75 7.74 1b71A1 ALA 57 H 0.18 0.76 -0.11 -0.55 8.40 8.68 1b71A1 ALA 57 HA 0.37 -0.04 0.36 -0.75 4.34 4.27 1b71A1 ALA 57 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1b71A1 LYS 58 H 0.15 0.43 -0.31 -0.55 8.42 8.13 1b71A1 LYS 58 HA 0.17 -0.00 0.37 -0.75 4.32 4.11 1b71A1 LYS 58 HB2 0.07 0.15 0.15 -0.04 1.87 2.20 1b71A1 LYS 58 HB3 0.08 0.04 0.15 -0.04 1.79 2.01 1b71A1 LYS 58 HG2 0.06 -0.03 -0.08 -0.04 1.46 1.37 1b71A1 LYS 58 HG3 0.05 -0.02 0.02 -0.04 1.46 1.46 1b71A1 LYS 58 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1b71A1 LYS 58 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1b71A1 LYS 58 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1b71A1 LYS 58 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1b71A1 ARG 59 H 0.12 0.53 -0.12 -0.55 8.46 8.44 1b71A1 ARG 59 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1b71A1 ARG 59 HB2 0.07 0.03 0.15 -0.04 1.90 2.11 1b71A1 ARG 59 HB3 0.12 0.11 0.16 -0.04 1.80 2.14 1b71A1 ARG 59 HG2 0.08 -0.04 -0.02 -0.04 1.67 1.65 1b71A1 ARG 59 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.50 1b71A1 ARG 59 HD2 -0.06 0.01 0.04 -0.04 3.22 3.17 1b71A1 ARG 59 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 1b71A1 LEU 60 H 0.21 0.50 -0.17 -0.55 8.37 8.37 1b71A1 LEU 60 HA 0.37 -0.01 0.40 -0.75 4.35 4.35 1b71A1 LEU 60 HB2 0.36 0.08 0.14 -0.04 1.64 2.18 1b71A1 LEU 60 HB3 0.26 -0.07 0.01 -0.04 1.64 1.80 1b71A1 LEU 60 HG 0.22 0.18 0.01 -0.04 1.64 2.02 1b71A1 LEU 60 HD13 0.44 -0.02 -0.10 -0.04 0.93 1.21 1b71A1 LEU 60 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1b71A1 PHE 61 H 0.28 0.79 -0.05 -0.55 8.34 8.81 1b71A1 PHE 61 HA -0.29 -0.08 0.29 -0.75 4.62 3.79 1b71A1 PHE 61 HB2 -0.41 0.02 0.12 -0.04 3.15 2.84 1b71A1 PHE 61 HB3 -0.10 0.09 0.12 -0.04 3.06 3.14 1b71A1 PHE 61 HD2 -1.02 0.01 -0.08 -0.04 7.28 6.14 1b71A1 PHE 61 HE2 -0.20 -0.01 -0.04 -0.04 7.38 7.08 1b71A1 PHE 61 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.14 1b71A1 LYS 62 H 0.04 0.55 -0.32 -0.55 8.42 8.13 1b71A1 LYS 62 HA -0.14 0.04 0.50 -0.75 4.32 3.96 1b71A1 LYS 62 HB2 -0.17 0.16 0.13 -0.04 1.87 1.95 1b71A1 LYS 62 HB3 -0.22 -0.07 0.07 -0.04 1.79 1.53 1b71A1 LYS 62 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1b71A1 LYS 62 HG3 0.07 -0.04 0.01 -0.04 1.46 1.45 1b71A1 LYS 62 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 1b71A1 LYS 62 HD3 -0.04 0.07 -0.09 -0.04 1.68 1.59 1b71A1 LYS 62 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.89 1b71A1 LYS 62 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1b71A1 PHE 63 H -0.03 0.70 -0.43 -0.55 8.34 8.03 1b71A1 PHE 63 HA -0.10 0.05 0.61 -0.75 4.62 4.42 1b71A1 PHE 63 HB2 -0.12 0.27 0.20 -0.04 3.15 3.46 1b71A1 PHE 63 HB3 -0.15 -0.18 -0.03 -0.04 3.06 2.66 1b71A1 PHE 63 HD2 -0.10 0.00 0.07 -0.04 7.28 7.21 1b71A1 PHE 63 HE2 -0.08 -0.04 -0.07 -0.04 7.38 7.15 1b71A1 PHE 63 HZ -0.06 -0.04 -0.13 -0.04 7.32 7.05 1b71A1 LEU 64 H -0.16 0.31 -0.08 -0.55 8.37 7.89 1b71A1 LEU 64 HA -0.11 -0.12 0.36 -0.75 4.35 3.73 1b71A1 LEU 64 HB2 -0.47 0.15 0.09 -0.04 1.64 1.37 1b71A1 LEU 64 HB3 -0.22 -0.13 0.07 -0.04 1.64 1.32 1b71A1 LEU 64 HG -0.20 0.14 0.10 -0.04 1.64 1.64 1b71A1 LEU 64 HD13 -0.33 -0.00 -0.03 -0.04 0.93 0.53 1b71A1 LEU 64 HD23 -0.07 -0.04 -0.05 -0.04 0.89 0.68 1b71A1 GLU 65 H -0.10 -0.01 0.16 -0.55 8.60 8.10 1b71A1 GLU 65 HA -0.09 0.30 0.90 -0.75 4.29 4.64 1b71A1 GLU 65 HB2 -0.04 0.02 0.22 -0.04 2.09 2.25 1b71A1 GLU 65 HB3 -0.05 0.12 0.03 -0.04 1.99 2.05 1b71A1 GLU 65 HG2 -0.05 -0.06 0.01 -0.04 2.34 2.20 1b71A1 GLU 65 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1b71A1 GLY 66 H -0.13 0.15 -0.11 -0.55 8.43 7.78 1b71A1 GLY 66 HA2 -0.05 0.27 0.56 -0.51 4.01 4.28 1b71A1 GLY 66 HA3 -0.06 -0.08 0.19 -0.51 4.01 3.55 1b71A1 GLY 67 H -0.03 0.06 0.06 -0.55 8.43 7.97 1b71A1 GLY 67 HA2 -0.02 0.19 0.71 -0.51 4.01 4.38 1b71A1 GLY 67 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.87 1b71A1 ASP 68 H 0.00 0.08 0.14 -0.55 8.40 8.07 1b71A1 ASP 68 HA 0.02 0.13 0.56 -0.75 4.63 4.59 1b71A1 ASP 68 HB2 0.01 -0.02 0.04 -0.04 2.71 2.71 1b71A1 ASP 68 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 1b71A1 LEU 69 H 0.03 0.26 0.08 -0.55 8.37 8.19 1b71A1 LEU 69 HA 0.01 0.01 0.58 -0.75 4.35 4.20 1b71A1 LEU 69 HB2 -0.00 0.12 -0.28 -0.04 1.64 1.43 1b71A1 LEU 69 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 1b71A1 LEU 69 HG 0.01 0.04 -0.03 -0.04 1.64 1.61 1b71A1 LEU 69 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1b71A1 LEU 69 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.63 1b71A1 GLU 70 H 0.02 0.13 0.11 -0.55 8.60 8.31 1b71A1 GLU 70 HA 0.04 0.08 0.49 -0.75 4.29 4.15 1b71A1 GLU 70 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1b71A1 GLU 70 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1b71A1 GLU 70 HG2 0.03 -0.02 -0.24 -0.04 2.34 2.07 1b71A1 GLU 70 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 1b71A1 ILE 71 H 0.06 0.24 0.21 -0.55 8.25 8.22 1b71A1 ILE 71 HA 0.04 0.21 0.99 -0.75 4.18 4.67 1b71A1 ILE 71 HB 0.08 0.07 0.00 -0.04 1.89 2.00 1b71A1 ILE 71 HG12 0.12 -0.05 0.02 -0.04 1.49 1.53 1b71A1 ILE 71 HG13 0.17 -0.00 -0.26 -0.04 1.21 1.08 1b71A1 ILE 71 HG23 0.07 0.00 -0.28 -0.04 0.93 0.68 1b71A1 ILE 71 HD13 0.18 -0.01 -0.18 -0.04 0.88 0.83 1b71A1 VAL 72 H 0.03 0.20 0.15 -0.55 8.24 8.06 1b71A1 VAL 72 HA 0.03 0.21 0.94 -0.75 4.13 4.55 1b71A1 VAL 72 HB 0.00 -0.01 0.04 -0.04 2.12 2.12 1b71A1 VAL 72 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 1b71A1 VAL 72 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 1b71A1 ALA 73 H -0.03 0.36 0.14 -0.55 8.40 8.32 1b71A1 ALA 73 HA -0.16 0.02 0.41 -0.75 4.34 3.86 1b71A1 ALA 73 HB3 -0.19 0.08 -0.05 -0.04 1.41 1.21 1b71A1 ALA 74 H -0.40 0.16 0.16 -0.55 8.40 7.78 1b71A1 ALA 74 HA -0.22 0.17 0.83 -0.75 4.34 4.36 1b71A1 ALA 74 HB3 -0.16 0.01 0.03 -0.04 1.41 1.25 1b71A1 PHE 75 H -0.02 0.30 0.18 -0.55 8.34 8.25 1b71A1 PHE 75 HA -0.02 0.16 0.79 -0.75 4.62 4.79 1b71A1 PHE 75 HB2 -0.01 -0.03 -0.10 -0.04 3.15 2.97 1b71A1 PHE 75 HB3 -0.02 0.09 0.02 -0.04 3.06 3.11 1b71A1 PHE 75 HD2 -0.00 -0.01 -0.07 -0.04 7.28 7.15 1b71A1 PHE 75 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 1b71A1 PHE 75 HZ 0.05 -0.01 -0.12 -0.04 7.32 7.19 1b71A1 PRO 76 HA 0.05 -0.03 0.51 -0.51 4.44 4.45 1b71A1 PRO 76 HB2 0.06 0.19 0.10 -0.04 2.28 2.59 1b71A1 PRO 76 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 1b71A1 PRO 76 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1b71A1 PRO 76 HG3 0.06 0.01 0.09 -0.04 2.03 2.15 1b71A1 PRO 76 HD2 0.17 0.11 0.21 -0.04 3.68 4.13 1b71A1 PRO 76 HD3 0.12 0.12 0.18 -0.04 3.65 4.02 1b71A1 ALA 77 H 0.04 0.11 0.16 -0.55 8.40 8.16 1b71A1 ALA 77 HA 0.04 0.10 0.75 -0.75 4.34 4.48 1b71A1 ALA 77 HB3 0.03 -0.00 0.16 -0.04 1.41 1.56 1b71A1 GLY 78 H 0.04 0.27 -0.15 -0.55 8.43 8.04 1b71A1 GLY 78 HA2 0.05 -0.04 0.28 -0.51 4.01 3.80 1b71A1 GLY 78 HA3 0.04 0.16 0.85 -0.51 4.01 4.55 1b71A1 ILE 79 H 0.13 0.24 0.11 -0.55 8.25 8.18 1b71A1 ILE 79 HA 0.07 0.04 0.36 -0.75 4.18 3.90 1b71A1 ILE 79 HB 0.05 0.08 0.03 -0.04 1.89 2.00 1b71A1 ILE 79 HG12 0.04 -0.01 0.10 -0.04 1.49 1.58 1b71A1 ILE 79 HG13 0.03 0.04 0.01 -0.04 1.21 1.25 1b71A1 ILE 79 HG23 0.04 0.00 -0.24 -0.04 0.93 0.69 1b71A1 ILE 79 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.76 1b71A1 ILE 80 H 0.09 0.18 0.08 -0.55 8.25 8.05 1b71A1 ILE 80 HA 0.34 0.19 0.97 -0.75 4.18 4.92 1b71A1 ILE 80 HB 0.07 -0.02 0.17 -0.04 1.89 2.08 1b71A1 ILE 80 HG12 0.24 0.04 -0.09 -0.04 1.49 1.64 1b71A1 ILE 80 HG13 0.12 -0.10 -0.07 -0.04 1.21 1.12 1b71A1 ILE 80 HG23 0.16 0.03 -0.13 -0.04 0.93 0.96 1b71A1 ILE 80 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 1b71A1 ALA 81 H -0.06 0.15 0.02 -0.55 8.40 7.97 1b71A1 ALA 81 HA 0.01 0.23 0.83 -0.75 4.34 4.65 1b71A1 ALA 81 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 1b71A1 ASP 82 H 0.01 0.10 0.13 -0.55 8.40 8.09 1b71A1 ASP 82 HA 0.04 0.19 0.58 -0.75 4.63 4.68 1b71A1 ASP 82 HB2 0.08 0.02 0.14 -0.04 2.71 2.91 1b71A1 ASP 82 HB3 0.04 0.11 0.15 -0.04 2.70 2.96 1b71A1 THR 83 H 0.12 0.22 0.14 -0.55 8.28 8.21 1b71A1 THR 83 HA -0.01 0.12 0.26 -0.75 4.39 4.00 1b71A1 THR 83 HB 0.19 0.00 0.17 -0.04 4.32 4.64 1b71A1 THR 83 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.05 1b71A1 HIS 84 H 0.11 0.15 -0.03 -0.55 8.41 8.09 1b71A1 HIS 84 HA -0.06 0.09 0.42 -0.75 4.63 4.33 1b71A1 HIS 84 HB2 -0.02 0.08 0.11 -0.04 3.26 3.38 1b71A1 HIS 84 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.13 1b71A1 HIS 84 HD2 -0.03 0.10 0.14 -0.04 6.97 7.14 1b71A1 HIS 84 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 1b71A1 ALA 85 H 0.08 0.07 -0.26 -0.55 8.40 7.75 1b71A1 ALA 85 HA -0.05 0.04 0.44 -0.75 4.34 4.02 1b71A1 ALA 85 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1b71A1 ASN 86 H -0.19 0.66 -0.18 -0.55 8.53 8.27 1b71A1 ASN 86 HA -0.68 -0.01 0.39 -0.75 4.76 3.71 1b71A1 ASN 86 HB2 -0.37 0.11 0.13 -0.04 2.88 2.71 1b71A1 ASN 86 HB3 -1.53 -0.05 0.05 -0.04 2.79 1.22 1b71A1 ASN 86 HD21 -0.10 0.34 -0.05 -0.04 7.03 7.18 1b71A1 ASN 86 HD22 -0.20 -0.06 -0.12 -0.04 7.74 7.31 1b71A1 LEU 87 H -0.17 0.63 -0.11 -0.55 8.37 8.18 1b71A1 LEU 87 HA -0.26 0.00 0.41 -0.75 4.35 3.74 1b71A1 LEU 87 HB2 -0.19 0.12 0.20 -0.04 1.64 1.72 1b71A1 LEU 87 HB3 -0.08 0.08 0.08 -0.04 1.64 1.69 1b71A1 LEU 87 HG 0.01 0.06 -0.03 -0.04 1.64 1.63 1b71A1 LEU 87 HD13 -0.08 -0.04 -0.19 -0.04 0.93 0.58 1b71A1 LEU 87 HD23 -0.23 -0.00 0.03 -0.04 0.89 0.65 1b71A1 ILE 88 H -0.23 0.51 -0.07 -0.55 8.25 7.92 1b71A1 ILE 88 HA -0.08 0.09 0.63 -0.75 4.18 4.06 1b71A1 ILE 88 HB -0.12 0.03 0.16 -0.04 1.89 1.92 1b71A1 ILE 88 HG12 -0.56 0.18 0.03 -0.04 1.49 1.09 1b71A1 ILE 88 HG13 -0.14 -0.03 -0.02 -0.04 1.21 0.98 1b71A1 ILE 88 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1b71A1 ILE 88 HD13 -0.14 -0.00 -0.04 -0.04 0.88 0.66 1b71A1 ALA 89 H -0.11 0.75 0.05 -0.55 8.40 8.55 1b71A1 ALA 89 HA 0.02 0.00 0.47 -0.75 4.34 4.08 1b71A1 ALA 89 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1b71A1 SER 90 H -0.06 0.44 -0.42 -0.55 8.46 7.87 1b71A1 SER 90 HA 0.28 0.01 0.36 -0.75 4.49 4.39 1b71A1 SER 90 HB2 -0.45 0.09 0.17 -0.04 3.95 3.72 1b71A1 SER 90 HB3 -0.22 -0.06 0.02 -0.04 3.93 3.63 1b71A1 ALA 91 H 0.03 0.52 -0.12 -0.55 8.40 8.28 1b71A1 ALA 91 HA 0.27 -0.00 0.48 -0.75 4.34 4.34 1b71A1 ALA 91 HB3 0.11 0.04 0.15 -0.04 1.41 1.66 1b71A1 ALA 92 H 0.08 0.75 -0.07 -0.55 8.40 8.61 1b71A1 ALA 92 HA 0.10 -0.00 0.43 -0.75 4.34 4.12 1b71A1 ALA 92 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 1b71A1 GLY 93 H 0.16 0.54 -0.23 -0.55 8.43 8.34 1b71A1 GLY 93 HA2 0.14 -0.03 0.37 -0.51 4.01 3.98 1b71A1 GLY 93 HA3 0.17 0.09 0.32 -0.51 4.01 4.08 1b71A1 GLU 94 H 0.28 0.75 0.00 -0.55 8.60 9.09 1b71A1 GLU 94 HA 0.34 -0.02 0.58 -0.75 4.29 4.43 1b71A1 GLU 94 HB2 0.36 0.08 0.19 -0.04 2.09 2.68 1b71A1 GLU 94 HB3 0.38 0.04 0.12 -0.04 1.99 2.49 1b71A1 GLU 94 HG2 0.45 0.07 0.09 -0.04 2.34 2.91 1b71A1 GLU 94 HG3 0.47 -0.04 -0.11 -0.04 2.34 2.62 1b71A1 HIS 95 H 0.28 0.58 -0.37 -0.55 8.41 8.36 1b71A1 HIS 95 HA -0.21 -0.02 0.27 -0.75 4.63 3.92 1b71A1 HIS 95 HB2 0.07 0.07 0.12 -0.04 3.26 3.49 1b71A1 HIS 95 HB3 0.01 0.13 0.24 -0.04 3.20 3.53 1b71A1 HIS 95 HD2 -0.09 -0.01 -0.17 -0.04 6.97 6.66 1b71A1 HIS 95 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 1b71A1 HIS 96 H 0.20 0.62 0.06 -0.55 8.41 8.74 1b71A1 HIS 96 HA -0.11 0.01 0.44 -0.75 4.63 4.21 1b71A1 HIS 96 HB2 0.00 0.03 0.13 -0.04 3.26 3.38 1b71A1 HIS 96 HB3 0.00 0.10 0.16 -0.04 3.20 3.42 1b71A1 HIS 96 HD2 -0.06 0.02 0.03 -0.04 6.97 6.92 1b71A1 HIS 96 HE1 -0.17 0.01 -0.01 -0.04 7.75 7.53 1b71A1 GLU 97 H 0.12 0.56 -0.26 -0.55 8.60 8.47 1b71A1 GLU 97 HA -0.17 -0.12 0.48 -0.75 4.29 3.73 1b71A1 GLU 97 HB2 0.24 0.22 0.26 -0.04 2.09 2.77 1b71A1 GLU 97 HB3 0.39 -0.05 -0.02 -0.04 1.99 2.27 1b71A1 GLU 97 HG2 0.06 -0.08 0.04 -0.04 2.34 2.32 1b71A1 GLU 97 HG3 0.15 -0.01 0.08 -0.04 2.34 2.51 1b71A1 TYR 98 H -0.01 0.58 -0.06 -0.55 8.29 8.25 1b71A1 TYR 98 HA 0.09 0.04 0.51 -0.75 4.56 4.45 1b71A1 TYR 98 HB2 -0.00 -0.03 0.10 -0.04 3.06 3.08 1b71A1 TYR 98 HB3 0.05 -0.02 0.08 -0.04 2.98 3.04 1b71A1 TYR 98 HD2 -0.00 0.06 -0.23 -0.04 7.15 6.94 1b71A1 TYR 98 HE2 0.06 -0.03 -0.07 -0.04 6.85 6.77 1b71A1 THR 99 H -0.68 0.64 0.01 -0.55 8.28 7.70 1b71A1 THR 99 HA -0.20 0.13 0.72 -0.75 4.39 4.29 1b71A1 THR 99 HB -0.29 -0.06 0.07 -0.04 4.32 4.01 1b71A1 THR 99 HG23 -1.26 0.00 0.03 -0.04 1.22 -0.05 1b71A1 GLU 100 H -0.38 0.45 -0.17 -0.55 8.60 7.96 1b71A1 GLU 100 HA -0.24 0.18 0.94 -0.75 4.29 4.41 1b71A1 GLU 100 HB2 -0.92 0.29 0.32 -0.04 2.09 1.74 1b71A1 GLU 100 HB3 -0.55 -0.06 0.04 -0.04 1.99 1.38 1b71A1 GLU 100 HG2 -0.19 0.06 -0.14 -0.04 2.34 2.02 1b71A1 GLU 100 HG3 -0.22 -0.03 0.00 -0.04 2.34 2.05 1b71A1 MET 101 H -0.66 0.40 0.22 -0.55 8.47 7.88 1b71A1 MET 101 HA -0.74 -0.03 0.29 -0.75 4.52 3.29 1b71A1 MET 101 HB2 -0.53 0.01 0.12 -0.04 2.15 1.72 1b71A1 MET 101 HB3 -0.73 0.07 0.17 -0.04 2.03 1.49 1b71A1 MET 101 HG2 -1.49 -0.05 0.02 -0.04 2.63 1.07 1b71A1 MET 101 HG3 -0.37 -0.01 0.03 -0.04 2.56 2.17 1b71A1 MET 101 HE3 -1.13 -0.00 -0.10 -0.04 2.10 0.83 1b71A1 TYR 102 H -0.24 0.80 0.09 -0.55 8.29 8.38 1b71A1 TYR 102 HA -0.28 -0.04 0.52 -0.75 4.56 4.00 1b71A1 TYR 102 HB2 -0.03 0.22 0.17 -0.04 3.06 3.38 1b71A1 TYR 102 HB3 0.05 0.10 -0.02 -0.04 2.98 3.07 1b71A1 TYR 102 HD2 0.13 -0.01 -0.10 -0.04 7.15 7.13 1b71A1 TYR 102 HE2 0.40 -0.02 -0.05 -0.04 6.85 7.14 1b71A1 PRO 103 HA 0.03 -0.00 0.51 -0.51 4.44 4.47 1b71A1 PRO 103 HB2 -0.08 0.09 0.02 -0.04 2.28 2.27 1b71A1 PRO 103 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 1b71A1 PRO 103 HG2 -0.05 0.18 -0.18 -0.04 2.03 1.93 1b71A1 PRO 103 HG3 0.03 -0.03 0.05 -0.04 2.03 2.04 1b71A1 PRO 103 HD2 -0.14 -0.04 -0.75 -0.04 3.68 2.71 1b71A1 PRO 103 HD3 0.06 0.13 -0.00 -0.04 3.65 3.80 1b71A1 SER 104 H -0.17 0.65 -0.16 -0.55 8.46 8.24 1b71A1 SER 104 HA -0.02 0.00 0.41 -0.75 4.49 4.12 1b71A1 SER 104 HB2 -0.10 -0.02 0.07 -0.04 3.95 3.86 1b71A1 SER 104 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.84 1b71A1 PHE 105 H -0.17 0.64 0.04 -0.55 8.34 8.30 1b71A1 PHE 105 HA -0.24 -0.08 0.36 -0.75 4.62 3.90 1b71A1 PHE 105 HB2 -0.65 0.18 0.20 -0.04 3.15 2.83 1b71A1 PHE 105 HB3 -1.85 -0.09 -0.06 -0.04 3.06 1.02 1b71A1 PHE 105 HD2 -0.40 -0.08 -0.02 -0.04 7.28 6.74 1b71A1 PHE 105 HE2 -0.13 -0.02 -0.00 -0.04 7.38 7.18 1b71A1 PHE 105 HZ -0.09 -0.00 0.02 -0.04 7.32 7.20 1b71A1 ALA 106 H 0.02 0.62 -0.50 -0.55 8.40 8.00 1b71A1 ALA 106 HA 0.35 -0.06 0.47 -0.75 4.34 4.34 1b71A1 ALA 106 HB3 0.15 0.06 0.09 -0.04 1.41 1.67 1b71A1 ARG 107 H 0.06 0.62 -0.00 -0.55 8.46 8.58 1b71A1 ARG 107 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 1b71A1 ARG 107 HB2 0.02 0.19 0.25 -0.04 1.90 2.33 1b71A1 ARG 107 HB3 0.03 0.06 0.25 -0.04 1.80 2.10 1b71A1 ARG 107 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 1b71A1 ARG 107 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 1b71A1 ARG 107 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 1b71A1 ARG 107 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 1b71A1 ILE 108 H 0.06 0.57 -0.07 -0.55 8.25 8.26 1b71A1 ILE 108 HA 0.04 0.07 0.34 -0.75 4.18 3.88 1b71A1 ILE 108 HB 0.05 0.08 0.01 -0.04 1.89 1.99 1b71A1 ILE 108 HG12 0.04 0.00 -0.03 -0.04 1.49 1.46 1b71A1 ILE 108 HG13 0.05 0.06 -0.02 -0.04 1.21 1.26 1b71A1 ILE 108 HG23 0.05 -0.02 -0.26 -0.04 0.93 0.66 1b71A1 ILE 108 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 1b71A1 ALA 109 H 0.13 0.64 -0.18 -0.55 8.40 8.44 1b71A1 ALA 109 HA 0.27 -0.09 0.43 -0.75 4.34 4.20 1b71A1 ALA 109 HB3 0.26 0.06 0.13 -0.04 1.41 1.82 1b71A1 ARG 110 H 0.11 0.81 -0.05 -0.55 8.46 8.78 1b71A1 ARG 110 HA 0.04 -0.08 0.28 -0.75 4.34 3.83 1b71A1 ARG 110 HB2 0.06 0.21 0.25 -0.04 1.90 2.38 1b71A1 ARG 110 HB3 0.03 0.03 0.01 -0.04 1.80 1.82 1b71A1 ARG 110 HG2 0.03 -0.06 0.04 -0.04 1.67 1.63 1b71A1 ARG 110 HG3 0.06 -0.03 0.04 -0.04 1.67 1.69 1b71A1 ARG 110 HD2 0.03 0.04 0.01 -0.04 3.22 3.25 1b71A1 ARG 110 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.16 1b71A1 GLU 111 H 0.04 0.69 -0.11 -0.55 8.60 8.67 1b71A1 GLU 111 HA -0.01 0.01 0.40 -0.75 4.29 3.94 1b71A1 GLU 111 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1b71A1 GLU 111 HB3 0.03 -0.08 0.15 -0.04 1.99 2.05 1b71A1 GLU 111 HG2 0.00 0.00 0.25 -0.04 2.34 2.55 1b71A1 GLU 111 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1b71A1 GLU 112 H -0.03 0.23 -0.76 -0.55 8.60 7.50 1b71A1 GLU 112 HA -0.08 0.12 0.69 -0.75 4.29 4.27 1b71A1 GLU 112 HB2 0.13 0.04 0.11 -0.04 2.09 2.34 1b71A1 GLU 112 HB3 -0.11 -0.08 0.18 -0.04 1.99 1.93 1b71A1 GLU 112 HG2 0.03 0.01 0.14 -0.04 2.34 2.48 1b71A1 GLU 112 HG3 0.05 0.16 -0.13 -0.04 2.34 2.37 1b71A1 GLY 113 H -0.12 0.44 0.07 -0.55 8.43 8.28 1b71A1 GLY 113 HA2 -0.13 0.01 0.41 -0.51 4.01 3.79 1b71A1 GLY 113 HA3 -0.28 0.15 0.70 -0.51 4.01 4.07 1b71A1 TYR 114 H -0.10 0.72 -0.00 -0.55 8.29 8.36 1b71A1 TYR 114 HA -0.03 0.26 0.83 -0.75 4.56 4.86 1b71A1 TYR 114 HB2 -0.03 -0.04 0.15 -0.04 3.06 3.10 1b71A1 TYR 114 HB3 -0.11 -0.13 0.10 -0.04 2.98 2.79 1b71A1 TYR 114 HD2 -0.03 -0.03 -0.05 -0.04 7.15 7.00 1b71A1 TYR 114 HE2 -0.02 -0.13 -0.19 -0.04 6.85 6.47 1b71A1 GLU 115 H 0.03 0.47 -0.07 -0.55 8.60 8.48 1b71A1 GLU 115 HA 0.05 0.06 0.20 -0.75 4.29 3.85 1b71A1 GLU 115 HB2 0.01 0.13 0.09 -0.04 2.09 2.28 1b71A1 GLU 115 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 1b71A1 GLU 115 HG2 0.02 0.00 0.03 -0.04 2.34 2.36 1b71A1 GLU 115 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1b71A1 GLU 116 H 0.04 0.20 -0.10 -0.55 8.60 8.19 1b71A1 GLU 116 HA 0.03 0.10 0.47 -0.75 4.29 4.14 1b71A1 GLU 116 HB2 0.06 0.06 0.09 -0.04 2.09 2.26 1b71A1 GLU 116 HB3 0.06 0.02 0.12 -0.04 1.99 2.15 1b71A1 GLU 116 HG2 0.23 0.06 -0.04 -0.04 2.34 2.55 1b71A1 GLU 116 HG3 0.13 0.00 -0.43 -0.04 2.34 2.00 1b71A1 ILE 117 H -0.12 0.12 -0.24 -0.55 8.25 7.46 1b71A1 ILE 117 HA -0.54 0.07 0.40 -0.75 4.18 3.36 1b71A1 ILE 117 HB -0.22 0.10 0.07 -0.04 1.89 1.80 1b71A1 ILE 117 HG12 -2.39 0.06 0.01 -0.04 1.49 -0.87 1b71A1 ILE 117 HG13 -0.66 -0.06 0.01 -0.04 1.21 0.47 1b71A1 ILE 117 HG23 -0.54 0.00 -0.12 -0.04 0.93 0.23 1b71A1 ILE 117 HD13 -0.62 0.01 -0.03 -0.04 0.88 0.20 1b71A1 ALA 118 H 0.01 0.42 -0.31 -0.55 8.40 7.98 1b71A1 ALA 118 HA 0.26 0.01 0.47 -0.75 4.34 4.32 1b71A1 ALA 118 HB3 0.09 0.06 0.12 -0.04 1.41 1.64 1b71A1 ARG 119 H 0.03 0.59 -0.14 -0.55 8.46 8.38 1b71A1 ARG 119 HA 0.04 0.00 0.42 -0.75 4.34 4.05 1b71A1 ARG 119 HB2 0.02 0.16 0.26 -0.04 1.90 2.29 1b71A1 ARG 119 HB3 0.02 -0.05 0.00 -0.04 1.80 1.73 1b71A1 ARG 119 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 1b71A1 ARG 119 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1b71A1 ARG 119 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1b71A1 ARG 119 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1b71A1 VAL 120 H -0.04 0.48 -0.24 -0.55 8.24 7.89 1b71A1 VAL 120 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 1b71A1 VAL 120 HB -0.16 0.11 0.18 -0.04 2.12 2.21 1b71A1 VAL 120 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.78 1b71A1 VAL 120 HG23 0.13 0.05 0.01 -0.04 0.95 1.09 1b71A1 PHE 121 H -0.02 0.64 -0.06 -0.55 8.34 8.35 1b71A1 PHE 121 HA -0.07 -0.01 0.43 -0.75 4.62 4.22 1b71A1 PHE 121 HB2 0.10 0.13 0.13 -0.04 3.15 3.47 1b71A1 PHE 121 HB3 0.25 0.04 -0.05 -0.04 3.06 3.26 1b71A1 PHE 121 HD2 0.30 -0.01 -0.13 -0.04 7.28 7.40 1b71A1 PHE 121 HE2 0.17 -0.03 -0.09 -0.04 7.38 7.39 1b71A1 PHE 121 HZ -0.08 -0.07 -0.19 -0.04 7.32 6.93 1b71A1 ALA 122 H 0.13 0.50 -0.21 -0.55 8.40 8.27 1b71A1 ALA 122 HA 0.07 0.05 0.52 -0.75 4.34 4.23 1b71A1 ALA 122 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 1b71A1 SER 123 H -0.01 0.63 -0.07 -0.55 8.46 8.46 1b71A1 SER 123 HA -0.04 0.00 0.46 -0.75 4.49 4.16 1b71A1 SER 123 HB2 -0.03 0.05 0.22 -0.04 3.95 4.15 1b71A1 SER 123 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 1b71A1 ILE 124 H -0.16 0.73 0.04 -0.55 8.25 8.32 1b71A1 ILE 124 HA -0.39 -0.03 0.49 -0.75 4.18 3.50 1b71A1 ILE 124 HB -0.50 0.13 0.10 -0.04 1.89 1.58 1b71A1 ILE 124 HG12 -0.44 -0.07 0.07 -0.04 1.49 1.01 1b71A1 ILE 124 HG13 -0.19 0.13 0.14 -0.04 1.21 1.25 1b71A1 ILE 124 HG23 -0.64 -0.02 -0.12 -0.04 0.93 0.11 1b71A1 ILE 124 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 1b71A1 ALA 125 H -0.18 0.41 -0.48 -0.55 8.40 7.61 1b71A1 ALA 125 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 1b71A1 ALA 125 HB3 0.06 0.10 0.14 -0.04 1.41 1.67 1b71A1 VAL 126 H -0.08 0.49 -0.18 -0.55 8.24 7.93 1b71A1 VAL 126 HA -0.11 -0.00 0.42 -0.75 4.13 3.68 1b71A1 VAL 126 HB -0.07 0.34 0.27 -0.04 2.12 2.61 1b71A1 VAL 126 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 1b71A1 VAL 126 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 1b71A1 ALA 127 H -0.13 0.40 -0.13 -0.55 8.40 8.00 1b71A1 ALA 127 HA -0.09 -0.02 0.36 -0.75 4.34 3.83 1b71A1 ALA 127 HB3 -0.09 0.04 0.11 -0.04 1.41 1.42 1b71A1 GLU 128 H -0.12 0.59 -0.27 -0.55 8.60 8.25 1b71A1 GLU 128 HA 0.00 -0.03 0.40 -0.75 4.29 3.91 1b71A1 GLU 128 HB2 0.19 0.10 0.10 -0.04 2.09 2.43 1b71A1 GLU 128 HB3 0.30 -0.09 0.13 -0.04 1.99 2.30 1b71A1 GLU 128 HG2 -0.06 0.64 0.06 -0.04 2.34 2.95 1b71A1 GLU 128 HG3 0.21 -0.07 -0.09 -0.04 2.34 2.35 1b71A1 GLU 129 H -0.24 0.58 -0.19 -0.55 8.60 8.20 1b71A1 GLU 129 HA -0.70 0.03 0.53 -0.75 4.29 3.40 1b71A1 GLU 129 HB2 -0.86 0.05 0.12 -0.04 2.09 1.35 1b71A1 GLU 129 HB3 -0.28 0.10 0.16 -0.04 1.99 1.92 1b71A1 GLU 129 HG2 -0.18 -0.05 -0.14 -0.04 2.34 1.92 1b71A1 GLU 129 HG3 -0.59 -0.05 0.08 -0.04 2.34 1.75 1b71A1 PHE 130 H -0.02 0.50 -0.08 -0.55 8.34 8.18 1b71A1 PHE 130 HA -0.11 0.00 0.47 -0.75 4.62 4.23 1b71A1 PHE 130 HB2 -0.11 0.01 0.10 -0.04 3.15 3.11 1b71A1 PHE 130 HB3 -0.15 0.12 0.15 -0.04 3.06 3.14 1b71A1 PHE 130 HD2 -0.06 0.01 0.03 -0.04 7.28 7.21 1b71A1 PHE 130 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.27 1b71A1 PHE 130 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 1b71A1 HIS 131 H -0.14 0.65 -0.14 -0.55 8.41 8.23 1b71A1 HIS 131 HA -0.61 -0.01 0.35 -0.75 4.63 3.61 1b71A1 HIS 131 HB2 0.04 0.12 0.17 -0.04 3.26 3.55 1b71A1 HIS 131 HB3 -0.12 -0.07 -0.01 -0.04 3.20 2.95 1b71A1 HIS 131 HD2 -0.21 -0.06 -0.02 -0.04 6.97 6.64 1b71A1 HIS 131 HE1 0.20 -0.02 -0.11 -0.04 7.75 7.78 1b71A1 GLU 132 H 0.06 0.60 -0.25 -0.55 8.60 8.46 1b71A1 GLU 132 HA 0.24 -0.04 0.46 -0.75 4.29 4.20 1b71A1 GLU 132 HB2 0.34 0.06 0.13 -0.04 2.09 2.57 1b71A1 GLU 132 HB3 0.16 0.14 0.19 -0.04 1.99 2.44 1b71A1 GLU 132 HG2 0.18 -0.08 -0.19 -0.04 2.34 2.20 1b71A1 GLU 132 HG3 0.27 -0.02 0.10 -0.04 2.34 2.65 1b71A1 LYS 133 H -0.03 0.70 -0.06 -0.55 8.42 8.47 1b71A1 LYS 133 HA 0.01 -0.02 0.34 -0.75 4.32 3.89 1b71A1 LYS 133 HB2 0.04 0.10 0.25 -0.04 1.87 2.22 1b71A1 LYS 133 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 1b71A1 LYS 133 HG2 0.07 -0.01 0.01 -0.04 1.46 1.49 1b71A1 LYS 133 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1b71A1 LYS 133 HD2 0.06 -0.07 0.01 -0.04 1.69 1.64 1b71A1 LYS 133 HD3 0.01 0.30 0.09 -0.04 1.68 2.04 1b71A1 LYS 133 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1b71A1 LYS 133 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 1b71A1 ARG 134 H -0.43 0.76 -0.11 -0.55 8.46 8.13 1b71A1 ARG 134 HA -0.28 -0.03 0.41 -0.75 4.34 3.68 1b71A1 ARG 134 HB2 -0.97 0.16 0.15 -0.04 1.90 1.19 1b71A1 ARG 134 HB3 -0.75 0.08 0.13 -0.04 1.80 1.22 1b71A1 ARG 134 HG2 -0.08 -0.05 -0.06 -0.04 1.67 1.44 1b71A1 ARG 134 HG3 -0.22 -0.04 0.04 -0.04 1.67 1.42 1b71A1 ARG 134 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.04 1b71A1 ARG 134 HD3 -0.73 0.02 -0.02 -0.04 3.22 2.44 1b71A1 PHE 135 H -0.29 0.70 -0.06 -0.55 8.34 8.14 1b71A1 PHE 135 HA -0.06 -0.06 0.39 -0.75 4.62 4.13 1b71A1 PHE 135 HB2 -0.04 0.16 0.22 -0.04 3.15 3.45 1b71A1 PHE 135 HB3 -0.06 0.03 0.11 -0.04 3.06 3.10 1b71A1 PHE 135 HD2 -0.20 -0.03 -0.09 -0.04 7.28 6.92 1b71A1 PHE 135 HE2 -0.83 -0.03 -0.08 -0.04 7.38 6.39 1b71A1 PHE 135 HZ -0.64 -0.01 -0.02 -0.04 7.32 6.61 1b71A1 LEU 136 H 0.05 0.62 -0.26 -0.55 8.37 8.23 1b71A1 LEU 136 HA 0.02 -0.02 0.51 -0.75 4.35 4.11 1b71A1 LEU 136 HB2 0.01 0.18 0.18 -0.04 1.64 1.97 1b71A1 LEU 136 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 1b71A1 LEU 136 HG 0.09 0.24 0.03 -0.04 1.64 1.96 1b71A1 LEU 136 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1b71A1 LEU 136 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 1b71A1 ASP 137 H -0.09 0.68 0.11 -0.55 8.40 8.55 1b71A1 ASP 137 HA -0.09 0.01 0.49 -0.75 4.63 4.30 1b71A1 ASP 137 HB2 -0.39 0.08 0.12 -0.04 2.71 2.47 1b71A1 ASP 137 HB3 -0.27 -0.05 0.02 -0.04 2.70 2.37 1b71A1 PHE 138 H -0.07 0.60 -0.22 -0.55 8.34 8.10 1b71A1 PHE 138 HA -0.08 0.03 0.46 -0.75 4.62 4.28 1b71A1 PHE 138 HB2 -0.07 0.15 0.13 -0.04 3.15 3.31 1b71A1 PHE 138 HB3 -0.13 -0.09 -0.04 -0.04 3.06 2.76 1b71A1 PHE 138 HD2 -0.14 0.03 -0.05 -0.04 7.28 7.09 1b71A1 PHE 138 HE2 -0.10 -0.00 -0.04 -0.04 7.38 7.20 1b71A1 PHE 138 HZ -0.05 0.01 -0.06 -0.04 7.32 7.18 1b71A1 ALA 139 H 0.06 0.66 -0.06 -0.55 8.40 8.52 1b71A1 ALA 139 HA 0.01 -0.08 0.49 -0.75 4.34 4.02 1b71A1 ALA 139 HB3 -0.18 0.02 0.12 -0.04 1.41 1.32 1b71A1 ARG 140 H 0.02 0.73 -0.15 -0.55 8.46 8.50 1b71A1 ARG 140 HA 0.07 -0.02 0.48 -0.75 4.34 4.11 1b71A1 ARG 140 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 1b71A1 ARG 140 HB3 -0.02 0.13 0.23 -0.04 1.80 2.10 1b71A1 ARG 140 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 1b71A1 ARG 140 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.57 1b71A1 ARG 140 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.16 1b71A1 ARG 140 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1b71A1 ASN 141 H -0.01 0.71 0.02 -0.55 8.53 8.71 1b71A1 ASN 141 HA 0.02 0.01 0.36 -0.75 4.76 4.40 1b71A1 ASN 141 HB2 0.03 0.07 0.04 -0.04 2.88 2.98 1b71A1 ASN 141 HB3 0.03 -0.09 -0.24 -0.04 2.79 2.44 1b71A1 ASN 141 HD21 -0.19 -0.05 -0.06 -0.04 7.03 6.69 1b71A1 ASN 141 HD22 -0.09 -0.06 -0.04 -0.04 7.74 7.50 1b71A1 ILE 142 H 0.03 0.53 -0.37 -0.55 8.25 7.89 1b71A1 ILE 142 HA 0.01 -0.05 0.42 -0.75 4.18 3.81 1b71A1 ILE 142 HB 0.08 0.16 0.23 -0.04 1.89 2.33 1b71A1 ILE 142 HG12 -0.68 -0.04 0.03 -0.04 1.49 0.75 1b71A1 ILE 142 HG13 -0.24 0.14 0.03 -0.04 1.21 1.10 1b71A1 ILE 142 HG23 0.04 -0.04 -0.09 -0.04 0.93 0.79 1b71A1 ILE 142 HD13 -0.31 -0.06 -0.06 -0.04 0.88 0.41 1b71A1 LYS 143 H 0.09 0.73 0.04 -0.55 8.42 8.73 1b71A1 LYS 143 HA -0.09 -0.05 0.49 -0.75 4.32 3.92 1b71A1 LYS 143 HB2 0.11 0.17 0.26 -0.04 1.87 2.37 1b71A1 LYS 143 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 1b71A1 LYS 143 HG2 -0.18 -0.04 0.09 -0.04 1.46 1.29 1b71A1 LYS 143 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 1b71A1 LYS 143 HD2 0.03 0.01 -0.01 -0.04 1.69 1.67 1b71A1 LYS 143 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 1b71A1 LYS 143 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1b71A1 LYS 143 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1b71A1 GLU 144 H 0.03 0.77 -0.02 -0.55 8.60 8.84 1b71A1 GLU 144 HA 0.02 0.06 0.40 -0.75 4.29 4.01 1b71A1 GLU 144 HB2 0.02 0.07 0.01 -0.04 2.09 2.15 1b71A1 GLU 144 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 1b71A1 GLU 144 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1b71A1 GLU 144 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1b71A1 GLY 145 H 0.04 0.37 -0.70 -0.55 8.43 7.60 1b71A1 GLY 145 HA2 0.09 -0.01 0.35 -0.51 4.01 3.93 1b71A1 GLY 145 HA3 0.06 -0.00 0.44 -0.51 4.01 4.00 1b71A1 ARG 146 H 0.06 0.53 0.01 -0.55 8.46 8.51 1b71A1 ARG 146 HA 0.11 0.39 0.99 -0.75 4.34 5.08 1b71A1 ARG 146 HB2 0.05 -0.12 0.04 -0.04 1.90 1.82 1b71A1 ARG 146 HB3 0.09 -0.01 0.21 -0.04 1.80 2.05 1b71A1 ARG 146 HG2 0.06 0.19 -0.27 -0.04 1.67 1.61 1b71A1 ARG 146 HG3 0.04 -0.03 -0.19 -0.04 1.67 1.45 1b71A1 ARG 146 HD2 0.06 -0.03 0.05 -0.04 3.22 3.26 1b71A1 ARG 146 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.18 1b71A1 VAL 147 H 0.07 0.14 -0.17 -0.55 8.24 7.73 1b71A1 VAL 147 HA -0.01 0.07 0.35 -0.75 4.13 3.79 1b71A1 VAL 147 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 1b71A1 VAL 147 HG13 -0.87 0.01 -0.12 -0.04 0.97 -0.06 1b71A1 VAL 147 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 1b71A1 PHE 148 H 0.10 0.10 -0.14 -0.55 8.34 7.85 1b71A1 PHE 148 HA -0.31 0.17 0.60 -0.75 4.62 4.33 1b71A1 PHE 148 HB2 -0.05 0.02 0.02 -0.04 3.15 3.10 1b71A1 PHE 148 HB3 -0.25 -0.03 0.14 -0.04 3.06 2.88 1b71A1 PHE 148 HD2 0.05 -0.03 -0.05 -0.04 7.28 7.20 1b71A1 PHE 148 HE2 0.14 0.17 0.05 -0.04 7.38 7.70 1b71A1 PHE 148 HZ 0.14 0.03 0.23 -0.04 7.32 7.68 1b71A1 LEU 149 H 0.24 0.30 -0.54 -0.55 8.37 7.82 1b71A1 LEU 149 HA 0.09 0.10 0.72 -0.75 4.35 4.50 1b71A1 LEU 149 HB2 0.04 -0.02 -0.30 -0.04 1.64 1.32 1b71A1 LEU 149 HB3 0.10 0.13 0.04 -0.04 1.64 1.86 1b71A1 LEU 149 HG 0.08 0.02 -0.17 -0.04 1.64 1.53 1b71A1 LEU 149 HD13 0.08 0.01 -0.11 -0.04 0.93 0.88 1b71A1 LEU 149 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1b71A1 ARG 150 H 0.38 1.05 0.33 -0.55 8.46 9.67 1b71A1 ARG 150 HA 0.16 0.15 0.91 -0.75 4.34 4.81 1b71A1 ARG 150 HB2 0.21 0.15 0.10 -0.04 1.90 2.33 1b71A1 ARG 150 HB3 0.09 -0.16 0.17 -0.04 1.80 1.86 1b71A1 ARG 150 HG2 0.75 -0.04 -0.32 -0.04 1.67 2.03 1b71A1 ARG 150 HG3 -0.06 -0.06 -0.07 -0.04 1.67 1.45 1b71A1 ARG 150 HD2 0.19 0.21 0.13 -0.04 3.22 3.71 1b71A1 ARG 150 HD3 0.35 0.18 -0.17 -0.04 3.22 3.53 1b71A1 GLU 151 H 0.07 0.09 0.18 -0.55 8.60 8.39 1b71A1 GLU 151 HA 0.06 0.13 0.41 -0.75 4.29 4.14 1b71A1 GLU 151 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 1b71A1 GLU 151 HB3 0.03 -0.01 0.07 -0.04 1.99 2.05 1b71A1 GLU 151 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1b71A1 GLU 151 HG3 0.04 0.04 -0.04 -0.04 2.34 2.34 1b71A1 GLN 152 H 0.05 0.04 -0.04 -0.55 8.47 7.97 1b71A1 GLN 152 HA 0.04 0.25 1.05 -0.75 4.36 4.94 1b71A1 GLN 152 HB2 0.01 0.17 -0.04 -0.04 2.15 2.24 1b71A1 GLN 152 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1b71A1 GLN 152 HG2 0.01 -0.07 0.02 -0.04 2.40 2.32 1b71A1 GLN 152 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.35 1b71A1 GLN 152 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 1b71A1 GLN 152 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1b71A1 ALA 153 H 0.04 0.09 0.06 -0.55 8.40 8.04 1b71A1 ALA 153 HA 0.12 0.02 -0.06 -0.75 4.34 3.67 1b71A1 ALA 153 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 1b71A1 THR 154 H 0.15 1.12 0.31 -0.55 8.28 9.32 1b71A1 THR 154 HA -0.07 0.09 0.56 -0.75 4.39 4.21 1b71A1 THR 154 HB -0.11 0.03 -0.15 -0.04 4.32 4.05 1b71A1 THR 154 HG23 -0.38 0.03 -0.11 -0.04 1.22 0.72 1b71A1 LYS 155 H -0.22 0.16 0.19 -0.55 8.42 8.00 1b71A1 LYS 155 HA -0.01 0.44 1.33 -0.75 4.32 5.33 1b71A1 LYS 155 HB2 -0.04 -0.02 -0.06 -0.04 1.87 1.71 1b71A1 LYS 155 HB3 -0.02 -0.01 -0.08 -0.04 1.79 1.65 1b71A1 LYS 155 HG2 -0.09 -0.09 0.07 -0.04 1.46 1.30 1b71A1 LYS 155 HG3 -0.07 0.03 0.02 -0.04 1.46 1.40 1b71A1 LYS 155 HD2 -0.03 0.00 -0.11 -0.04 1.69 1.52 1b71A1 LYS 155 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.49 1b71A1 LYS 155 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1b71A1 LYS 155 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1b71A1 TRP 156 H 0.35 0.83 0.42 -0.55 7.97 9.02 1b71A1 TRP 156 HA 0.20 0.16 0.88 -0.75 4.62 5.10 1b71A1 TRP 156 HB2 0.24 -0.04 0.06 -0.04 3.23 3.45 1b71A1 TRP 156 HB3 0.36 -0.03 -0.09 -0.04 3.23 3.44 1b71A1 TRP 156 HD1 0.18 0.12 -0.14 -0.04 7.22 7.34 1b71A1 TRP 156 HE1 0.08 0.17 -0.69 -0.04 10.20 9.71 1b71A1 TRP 156 HE3 0.27 -0.02 -0.49 -0.04 7.59 7.31 1b71A1 TRP 156 HZ2 0.07 0.23 -0.20 -0.04 7.44 7.50 1b71A1 TRP 156 HZ3 0.10 0.22 -0.02 -0.04 7.13 7.39 1b71A1 TRP 156 HH2 0.07 0.08 -0.34 -0.04 7.19 6.95 1b71A1 ARG 157 H 0.41 0.95 0.28 -0.55 8.46 9.55 1b71A1 ARG 157 HA 0.31 0.33 1.14 -0.75 4.34 5.37 1b71A1 ARG 157 HB2 0.14 -0.06 -0.12 -0.04 1.90 1.83 1b71A1 ARG 157 HB3 0.15 -0.02 -0.05 -0.04 1.80 1.84 1b71A1 ARG 157 HG2 0.09 0.02 -0.20 -0.04 1.67 1.53 1b71A1 ARG 157 HG3 0.10 0.08 -0.17 -0.04 1.67 1.65 1b71A1 ARG 157 HD2 0.09 0.01 -0.05 -0.04 3.22 3.23 1b71A1 ARG 157 HD3 0.12 -0.02 -0.05 -0.04 3.22 3.22 1b71A1 CYS 158 H 0.11 0.70 0.16 -0.55 8.50 8.93 1b71A1 CYS 158 HA -1.02 0.13 0.55 -0.75 4.58 3.49 1b71A1 CYS 158 HB2 -0.49 0.12 0.10 -0.04 2.97 2.66 1b71A1 CYS 158 HB3 -0.04 -0.22 0.22 -0.04 2.97 2.89 1b71A1 ARG 159 H -0.11 0.85 0.29 -0.55 8.46 8.94 1b71A1 ARG 159 HA 0.02 0.10 0.41 -0.75 4.34 4.12 1b71A1 ARG 159 HB2 0.08 -0.04 0.14 -0.04 1.90 2.03 1b71A1 ARG 159 HB3 0.06 -0.03 0.06 -0.04 1.80 1.85 1b71A1 ARG 159 HG2 0.09 -0.04 -0.05 -0.04 1.67 1.63 1b71A1 ARG 159 HG3 0.10 0.45 0.15 -0.04 1.67 2.33 1b71A1 ARG 159 HD2 0.13 -0.04 -0.10 -0.04 3.22 3.18 1b71A1 ARG 159 HD3 0.09 0.00 -0.14 -0.04 3.22 3.12 1b71A1 ASN 160 H -0.10 -0.02 -0.18 -0.55 8.53 7.69 1b71A1 ASN 160 HA -0.08 0.18 0.47 -0.75 4.76 4.59 1b71A1 ASN 160 HB2 -0.32 0.00 0.07 -0.04 2.88 2.59 1b71A1 ASN 160 HB3 -0.39 -0.12 0.04 -0.04 2.79 2.28 1b71A1 ASN 160 HD21 -0.93 0.08 -0.04 -0.04 7.03 6.09 1b71A1 ASN 160 HD22 -0.86 -0.14 -0.08 -0.04 7.74 6.62 1b71A1 CYS 161 H -0.09 -0.12 -0.16 -0.55 8.50 7.58 1b71A1 CYS 161 HA -0.04 0.39 1.07 -0.75 4.58 5.24 1b71A1 CYS 161 HB2 -0.01 0.10 0.09 -0.04 2.97 3.11 1b71A1 CYS 161 HB3 -0.09 0.00 -0.18 -0.04 2.97 2.66 1b71A1 GLY 162 H -0.00 0.41 0.06 -0.55 8.43 8.34 1b71A1 GLY 162 HA2 0.05 0.11 0.28 -0.51 4.01 3.94 1b71A1 GLY 162 HA3 0.05 0.13 0.40 -0.51 4.01 4.08 1b71A1 TYR 163 H 0.17 -0.13 -0.19 -0.55 8.29 7.58 1b71A1 TYR 163 HA 0.09 0.11 0.36 -0.75 4.56 4.37 1b71A1 TYR 163 HB2 0.08 0.00 0.07 -0.04 3.06 3.17 1b71A1 TYR 163 HB3 0.13 -0.16 0.12 -0.04 2.98 3.03 1b71A1 TYR 163 HD2 0.27 -0.03 -0.08 -0.04 7.15 7.27 1b71A1 TYR 163 HE2 0.17 0.00 -0.04 -0.04 6.85 6.94 1b71A1 VAL 164 H -0.45 0.14 0.26 -0.55 8.24 7.64 1b71A1 VAL 164 HA 0.06 0.37 1.23 -0.75 4.13 5.03 1b71A1 VAL 164 HB -0.09 -0.04 0.11 -0.04 2.12 2.05 1b71A1 VAL 164 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1b71A1 VAL 164 HG23 0.03 0.05 -0.07 -0.04 0.95 0.93 1b71A1 HIS 165 H 0.21 0.52 0.32 -0.55 8.41 8.92 1b71A1 HIS 165 HA 0.01 0.10 0.99 -0.75 4.63 4.98 1b71A1 HIS 165 HB2 0.31 -0.03 -0.22 -0.04 3.26 3.28 1b71A1 HIS 165 HB3 0.24 0.03 0.08 -0.04 3.20 3.51 1b71A1 HIS 165 HD2 0.21 -0.02 0.02 -0.04 6.97 7.14 1b71A1 HIS 165 HE1 -0.05 0.05 -0.15 -0.04 7.75 7.55 1b71A1 GLU 166 H -0.26 0.16 0.18 -0.55 8.60 8.13 1b71A1 GLU 166 HA -0.03 0.22 0.69 -0.75 4.29 4.41 1b71A1 GLU 166 HB2 -0.10 -0.02 0.17 -0.04 2.09 2.11 1b71A1 GLU 166 HB3 -0.06 0.01 -0.03 -0.04 1.99 1.87 1b71A1 GLU 166 HG2 -0.04 0.00 -0.14 -0.04 2.34 2.12 1b71A1 GLU 166 HG3 -0.03 0.00 -0.03 -0.04 2.34 2.23 1b71A1 GLY 167 H 0.14 0.87 0.43 -0.55 8.43 9.32 1b71A1 GLY 167 HA2 0.06 -0.00 0.47 -0.51 4.01 4.03 1b71A1 GLY 167 HA3 0.10 0.12 0.36 -0.51 4.01 4.08 1b71A1 THR 168 H 0.14 0.14 0.16 -0.55 8.28 8.17 1b71A1 THR 168 HA 0.27 0.31 0.58 -0.75 4.39 4.79 1b71A1 THR 168 HB 0.14 0.30 0.02 -0.04 4.32 4.74 1b71A1 THR 168 HG23 0.09 -0.05 -0.42 -0.04 1.22 0.79 1b71A1 GLY 169 H 0.10 0.04 -0.03 -0.55 8.43 7.99 1b71A1 GLY 169 HA2 -0.32 0.15 0.72 -0.51 4.01 4.05 1b71A1 GLY 169 HA3 -0.17 0.05 0.30 -0.51 4.01 3.68 1b71A1 ALA 170 H -1.08 0.32 0.06 -0.55 8.40 7.15 1b71A1 ALA 170 HA -0.99 0.08 0.51 -0.75 4.34 3.19 1b71A1 ALA 170 HB3 -0.60 -0.01 0.02 -0.04 1.41 0.78 1b71A1 PRO 171 HA -0.38 0.13 0.54 -0.51 4.44 4.21 1b71A1 PRO 171 HB2 -0.32 0.08 0.02 -0.04 2.28 2.02 1b71A1 PRO 171 HB3 -0.63 0.05 0.07 -0.04 2.02 1.47 1b71A1 PRO 171 HG2 -0.78 -0.06 -0.22 -0.04 2.03 0.93 1b71A1 PRO 171 HG3 -0.64 0.02 -0.03 -0.04 2.03 1.34 1b71A1 PRO 171 HD2 -2.32 0.04 0.08 -0.04 3.68 1.44 1b71A1 PRO 171 HD3 -1.31 0.16 0.09 -0.04 3.65 2.56 1b71A1 GLU 172 H -0.18 0.17 0.14 -0.55 8.60 8.19 1b71A1 GLU 172 HA -0.17 0.08 0.41 -0.75 4.29 3.86 1b71A1 GLU 172 HB2 -0.11 0.00 0.15 -0.04 2.09 2.09 1b71A1 GLU 172 HB3 -0.09 0.03 -0.02 -0.04 1.99 1.87 1b71A1 GLU 172 HG2 -0.08 0.00 0.07 -0.04 2.34 2.29 1b71A1 GLU 172 HG3 -0.12 -0.02 0.12 -0.04 2.34 2.28 1b71A1 LEU 173 H -0.12 0.13 -0.52 -0.55 8.37 7.30 1b71A1 LEU 173 HA 0.02 0.17 0.42 -0.75 4.35 4.21 1b71A1 LEU 173 HB2 -0.05 -0.01 -0.40 -0.04 1.64 1.14 1b71A1 LEU 173 HB3 -0.04 -0.02 -0.21 -0.04 1.64 1.32 1b71A1 LEU 173 HG -0.02 -0.03 -0.28 -0.04 1.64 1.27 1b71A1 LEU 173 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 1b71A1 LEU 173 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 1b71A1 CYS 174 H 0.12 0.79 0.07 -0.55 8.50 8.93 1b71A1 CYS 174 HA 0.21 0.19 0.54 -0.75 4.58 4.77 1b71A1 CYS 174 HB2 0.20 0.12 0.05 -0.04 2.97 3.30 1b71A1 CYS 174 HB3 0.05 -0.20 0.17 -0.04 2.97 2.96 1b71A1 PRO 175 HA -0.13 0.12 0.39 -0.51 4.44 4.31 1b71A1 PRO 175 HB2 -0.58 0.01 -0.03 -0.04 2.28 1.64 1b71A1 PRO 175 HB3 -0.16 0.05 0.10 -0.04 2.02 1.97 1b71A1 PRO 175 HG2 -0.37 0.04 0.08 -0.04 2.03 1.74 1b71A1 PRO 175 HG3 -0.11 0.07 0.11 -0.04 2.03 2.06 1b71A1 PRO 175 HD2 -0.36 -0.01 0.21 -0.04 3.68 3.47 1b71A1 PRO 175 HD3 -0.10 0.39 0.35 -0.04 3.65 4.25 1b71A1 ALA 176 H -0.34 -0.07 -0.35 -0.55 8.40 7.09 1b71A1 ALA 176 HA -0.09 0.22 0.59 -0.75 4.34 4.32 1b71A1 ALA 176 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 1b71A1 CYS 177 H -0.02 -0.08 0.01 -0.55 8.50 7.86 1b71A1 CYS 177 HA 0.01 0.29 0.68 -0.75 4.58 4.81 1b71A1 CYS 177 HB2 -0.06 0.11 0.06 -0.04 2.97 3.03 1b71A1 CYS 177 HB3 -0.06 0.01 -0.03 -0.04 2.97 2.85 1b71A1 ALA 178 H -0.00 0.36 -0.17 -0.55 8.40 8.04 1b71A1 ALA 178 HA -0.01 0.12 0.23 -0.75 4.34 3.92 1b71A1 ALA 178 HB3 -0.02 0.07 -0.06 -0.04 1.41 1.35 1b71A1 HIS 179 H 0.15 -0.13 -0.48 -0.55 8.41 7.41 1b71A1 HIS 179 HA -0.12 0.24 0.79 -0.75 4.63 4.79 1b71A1 HIS 179 HB2 -0.32 -0.19 0.04 -0.04 3.26 2.75 1b71A1 HIS 179 HB3 -0.79 0.05 0.05 -0.04 3.20 2.46 1b71A1 HIS 179 HD2 -0.51 -0.02 0.02 -0.04 6.97 6.42 1b71A1 HIS 179 HE1 -0.07 0.04 -0.01 -0.04 7.75 7.66 1b71A1 PRO 180 HA 0.03 0.27 0.46 -0.51 4.44 4.69 1b71A1 PRO 180 HB2 -0.00 -0.09 0.09 -0.04 2.28 2.23 1b71A1 PRO 180 HB3 -0.02 0.14 0.17 -0.04 2.02 2.28 1b71A1 PRO 180 HG2 0.18 -0.03 0.08 -0.04 2.03 2.22 1b71A1 PRO 180 HG3 0.02 0.12 0.12 -0.04 2.03 2.24 1b71A1 PRO 180 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 1b71A1 PRO 180 HD3 -0.12 0.24 0.27 -0.04 3.65 4.00 1b71A1 LYS 181 H -0.06 0.36 0.08 -0.55 8.42 8.24 1b71A1 LYS 181 HA 0.17 0.11 0.21 -0.75 4.32 4.05 1b71A1 LYS 181 HB2 -0.25 0.17 0.06 -0.04 1.87 1.82 1b71A1 LYS 181 HB3 -0.33 -0.04 0.11 -0.04 1.79 1.49 1b71A1 LYS 181 HG2 -1.38 -0.01 -0.20 -0.04 1.46 -0.18 1b71A1 LYS 181 HG3 -0.53 -0.08 -0.00 -0.04 1.46 0.81 1b71A1 LYS 181 HD2 -0.27 -0.04 -0.02 -0.04 1.69 1.32 1b71A1 LYS 181 HD3 -0.34 0.15 -0.26 -0.04 1.68 1.19 1b71A1 LYS 181 HE2 -0.25 -0.03 -0.04 -0.04 2.99 2.64 1b71A1 LYS 181 HE3 -0.28 -0.03 -0.03 -0.04 2.99 2.61 1b71A1 ALA 182 H -0.11 0.05 -0.43 -0.55 8.40 7.37 1b71A1 ALA 182 HA -0.24 0.21 0.43 -0.75 4.34 3.98 1b71A1 ALA 182 HB3 -0.11 -0.04 0.02 -0.04 1.41 1.24 1b71A1 HIS 183 H 0.29 0.61 -0.31 -0.55 8.41 8.46 1b71A1 HIS 183 HA 0.08 0.05 0.54 -0.75 4.63 4.55 1b71A1 HIS 183 HB2 -0.10 0.10 -0.01 -0.04 3.26 3.22 1b71A1 HIS 183 HB3 -0.10 -0.28 0.16 -0.04 3.20 2.94 1b71A1 HIS 183 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1b71A1 HIS 183 HE1 0.11 0.05 0.01 -0.04 7.75 7.87 1b71A1 PHE 184 H 0.41 0.69 -0.24 -0.55 8.34 8.65 1b71A1 PHE 184 HA 0.29 0.19 0.77 -0.75 4.62 5.11 1b71A1 PHE 184 HB2 0.17 0.23 0.13 -0.04 3.15 3.64 1b71A1 PHE 184 HB3 0.37 -0.01 -0.10 -0.04 3.06 3.28 1b71A1 PHE 184 HD2 0.20 0.04 -0.34 -0.04 7.28 7.13 1b71A1 PHE 184 HE2 0.17 0.06 -0.26 -0.04 7.38 7.31 1b71A1 PHE 184 HZ 0.23 -0.10 -0.08 -0.04 7.32 7.33 1b71A1 GLU 185 H 0.48 0.64 0.36 -0.55 8.60 9.54 1b71A1 GLU 185 HA 0.47 0.18 0.75 -0.75 4.29 4.93 1b71A1 GLU 185 HB2 0.20 -0.02 0.13 -0.04 2.09 2.36 1b71A1 GLU 185 HB3 0.22 -0.04 -0.07 -0.04 1.99 2.06 1b71A1 GLU 185 HG2 0.21 0.14 0.06 -0.04 2.34 2.71 1b71A1 GLU 185 HG3 0.17 0.16 -0.42 -0.04 2.34 2.20 1b71A1 LEU 186 H 0.14 0.13 0.15 -0.55 8.37 8.24 1b71A1 LEU 186 HA -0.59 0.10 0.55 -0.75 4.35 3.65 1b71A1 LEU 186 HB2 -0.12 -0.07 0.13 -0.04 1.64 1.54 1b71A1 LEU 186 HB3 -0.27 0.12 -0.03 -0.04 1.64 1.42 1b71A1 LEU 186 HG -0.44 0.03 0.03 -0.04 1.64 1.22 1b71A1 LEU 186 HD13 -0.18 -0.01 0.01 -0.04 0.93 0.72 1b71A1 LEU 186 HD23 -1.16 0.01 -0.06 -0.04 0.89 -0.37 1b71A1 LEU 187 H -0.20 0.92 0.49 -0.55 8.37 9.04 1b71A1 LEU 187 HA 0.04 0.02 0.41 -0.75 4.35 4.06 1b71A1 LEU 187 HB2 0.03 -0.06 -0.19 -0.04 1.64 1.38 1b71A1 LEU 187 HB3 -0.06 -0.00 0.03 -0.04 1.64 1.56 1b71A1 LEU 187 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 1b71A1 LEU 187 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 1b71A1 LEU 187 HD23 -0.03 -0.02 -0.31 -0.04 0.89 0.49 1b71A1 GLY 188 H 0.01 0.17 0.21 -0.55 8.43 8.28 1b71A1 GLY 188 HA2 -0.14 0.17 0.87 -0.51 4.01 4.40 1b71A1 GLY 188 HA3 -0.08 0.02 0.22 -0.51 4.01 3.66 1b71A1 ILE 189 H -0.30 0.29 0.12 -0.55 8.25 7.81 1b71A1 ILE 189 HA -1.49 0.14 0.84 -0.75 4.18 2.92 1b71A1 ILE 189 HB -0.47 0.01 0.10 -0.04 1.89 1.49 1b71A1 ILE 189 HG12 -0.23 -0.02 -0.30 -0.04 1.49 0.90 1b71A1 ILE 189 HG13 -0.20 0.01 -0.09 -0.04 1.21 0.89 1b71A1 ILE 189 HG23 -1.33 -0.01 -0.09 -0.04 0.93 -0.54 1b71A1 ILE 189 HD13 -0.03 0.14 -0.16 -0.04 0.88 0.79 1b71A1 ASN 190 H -1.29 0.17 -0.03 -0.55 8.53 6.84 1b71A1 ASN 190 HA -0.29 0.19 0.72 -0.75 4.76 4.63 1b71A1 ASN 190 HB2 -0.06 0.01 0.13 -0.04 2.88 2.92 1b71A1 ASN 190 HB3 -0.14 0.04 -0.16 -0.04 2.79 2.48 1b71A1 ASN 190 HD21 0.12 0.00 -0.00 -0.04 7.03 7.11 1b71A1 ASN 190 HD22 0.05 0.01 0.04 -0.04 7.74 7.80 1b71A1 TRP 191 H -0.62 0.40 -0.15 -0.55 7.97 7.05 1b71A1 TRP 191 HA -0.01 0.21 0.50 -0.75 4.62 4.57 1b71A1 TRP 191 HB2 -0.01 0.04 0.03 -0.04 3.23 3.26 1b71A1 TRP 191 HB3 -0.01 0.12 -0.16 -0.04 3.23 3.14 1b71A1 TRP 191 HD1 -0.01 0.03 -0.00 -0.04 7.22 7.20 1b71A1 TRP 191 HE1 -0.01 0.04 -0.01 -0.04 10.20 10.17 1b71A1 TRP 191 HE3 -0.00 0.12 -0.18 -0.04 7.59 7.49 1b71A1 TRP 191 HZ2 -0.00 0.04 0.01 -0.04 7.44 7.44 1b71A1 TRP 191 HZ3 0.01 0.07 -0.02 -0.04 7.13 7.14 1b71A1 TRP 191 HH2 0.00 0.11 0.07 -0.04 7.19 7.32