============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 10 0.900 32.915 46.317 6.637 -99.200 -91.000 PHE 11 1.000 30.416 54.782 2.968 -99.200 -91.000 HIS 25 0.900 46.789 55.831 -8.618 -99.200 -91.000 HIS 30 0.900 41.898 51.362 8.946 -99.200 -91.000 PHE 34 1.000 42.885 44.137 5.882 -99.200 -91.000 PHE 43 1.000 41.589 42.991 1.610 -99.200 -91.000 TYR 47 0.840 40.291 41.437 -2.596 -99.200 -91.000 TYR 69 0.840 53.616 49.584 0.739 -99.200 -91.000 PHE 81 1.000 29.068 55.047 14.995 -99.200 -91.000 PHE 85 1.000 17.361 55.384 10.965 -99.200 -91.000 TYR 91 0.840 20.584 58.328 18.753 -99.200 -91.000 TYR 96 0.840 26.475 64.189 18.335 -99.200 -91.000 PHE 108 1.000 41.628 67.553 13.159 -99.200 -91.000 HIS 125 0.900 45.203 65.372 -6.031 -99.200 -91.000 PHE 128 1.000 38.250 64.398 5.060 -99.200 -91.000 PHE 135 1.000 20.877 67.292 -1.683 -99.200 -91.000 TRP 138 1.040 15.944 58.699 5.292 -99.200 -91.000 TRP6 138 1.020 18.009 57.606 4.941 -99.200 -91.000 TYR 144 0.840 25.782 57.773 9.218 -99.200 -91.000 TYR 165 0.840 50.925 73.733 2.694 -99.200 -91.000 PHE 170 1.000 38.789 67.326 -5.033 -99.200 -91.000 TYR 176 0.840 18.610 54.866 -0.662 -99.200 -91.000 HIS 178 0.900 25.113 46.098 -4.534 -99.200 -91.000 TYR 184 0.840 29.334 48.840 8.808 -99.200 -91.000 PHE 185 1.000 27.104 53.461 6.006 -99.200 -91.000 TYR 186 0.840 21.697 52.283 1.611 -99.200 -91.000 TRP 191 1.040 19.877 47.689 1.452 -99.200 -91.000 TRP6 191 1.020 18.060 49.180 1.667 -99.200 -91.000 HIS 197 0.900 14.904 46.654 2.321 -99.200 -91.000 HIS 200 0.900 13.605 53.108 0.375 -99.200 -91.000 PHE 222 1.000 37.787 63.771 -13.318 -99.200 -91.000 TYR 230 0.840 40.552 76.691 -10.861 -99.200 -91.000 PHE 236 1.000 33.018 65.813 -6.424 -99.200 -91.000 TRP 237 1.040 25.557 66.943 -2.159 -99.200 -91.000 TRP6 237 1.020 26.228 66.296 0.015 -99.200 -91.000 PHE 242 1.000 17.943 60.250 -0.174 -99.200 -91.000 TRP 248 1.040 1.506 69.381 -4.453 -99.200 -91.000 TRP6 248 1.020 0.842 71.327 -5.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwxB1 SER 2 HA -0.02 -0.06 0.20 -0.75 4.49 3.85 1pwxB1 SER 2 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1pwxB1 SER 2 HB3 -0.18 0.05 -0.01 -0.04 3.93 3.75 1pwxB1 THR 3 H 0.05 0.06 0.14 -0.55 8.28 7.98 1pwxB1 THR 3 HA 0.03 0.25 1.11 -0.75 4.39 5.03 1pwxB1 THR 3 HB 0.05 -0.32 0.10 -0.04 4.32 4.11 1pwxB1 THR 3 HG23 0.07 0.09 0.11 -0.04 1.22 1.44 1pwxB1 ALA 4 H 0.03 1.00 0.40 -0.55 8.40 9.29 1pwxB1 ALA 4 HA 0.04 0.21 1.19 -0.75 4.34 5.02 1pwxB1 ALA 4 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 1pwxB1 ILE 5 H 0.02 0.34 0.33 -0.55 8.25 8.40 1pwxB1 ILE 5 HA 0.03 0.33 0.98 -0.75 4.18 4.76 1pwxB1 ILE 5 HB 0.04 -0.14 0.09 -0.04 1.89 1.84 1pwxB1 ILE 5 HG12 0.05 0.10 -0.07 -0.04 1.49 1.53 1pwxB1 ILE 5 HG13 0.04 0.09 -0.17 -0.04 1.21 1.13 1pwxB1 ILE 5 HG23 0.05 -0.03 -0.07 -0.04 0.93 0.84 1pwxB1 ILE 5 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1pwxB1 VAL 6 H 0.04 0.43 0.25 -0.55 8.24 8.41 1pwxB1 VAL 6 HA 0.02 0.20 0.83 -0.75 4.13 4.42 1pwxB1 VAL 6 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1pwxB1 VAL 6 HG13 -0.01 0.02 0.02 -0.04 0.97 0.95 1pwxB1 VAL 6 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.76 1pwxB1 THR 7 H 0.06 0.26 0.26 -0.55 8.28 8.31 1pwxB1 THR 7 HA 0.17 0.02 0.90 -0.75 4.39 4.72 1pwxB1 THR 7 HB 0.40 -0.01 0.08 -0.04 4.32 4.74 1pwxB1 THR 7 HG23 0.12 -0.00 -0.02 -0.04 1.22 1.28 1pwxB1 ASN 8 H -0.39 0.08 0.14 -0.55 8.53 7.81 1pwxB1 ASN 8 HA -0.29 -0.20 0.51 -0.75 4.76 4.03 1pwxB1 ASN 8 HB2 0.02 0.30 0.03 -0.04 2.88 3.20 1pwxB1 ASN 8 HB3 -0.00 -0.15 0.18 -0.04 2.79 2.77 1pwxB1 ASN 8 HD21 0.05 -0.06 0.07 -0.04 7.03 7.05 1pwxB1 ASN 8 HD22 0.06 0.81 0.13 -0.04 7.74 8.70 1pwxB1 VAL 9 H -0.22 0.45 -0.09 -0.55 8.24 7.82 1pwxB1 VAL 9 HA -0.04 0.08 0.18 -0.75 4.13 3.59 1pwxB1 VAL 9 HB -0.06 0.13 -0.06 -0.04 2.12 2.09 1pwxB1 VAL 9 HG13 -0.38 -0.00 -0.20 -0.04 0.97 0.35 1pwxB1 VAL 9 HG23 0.11 0.03 -0.26 -0.04 0.95 0.79 1pwxB1 LYS 10 H -0.27 -0.01 -0.30 -0.55 8.42 7.28 1pwxB1 LYS 10 HA -0.04 0.12 0.46 -0.75 4.32 4.12 1pwxB1 LYS 10 HB2 -0.52 -0.08 -0.01 -0.04 1.87 1.21 1pwxB1 LYS 10 HB3 -0.32 0.03 0.03 -0.04 1.79 1.49 1pwxB1 LYS 10 HG2 0.28 0.08 -0.05 -0.04 1.46 1.73 1pwxB1 LYS 10 HG3 -0.09 -0.05 -0.07 -0.04 1.46 1.21 1pwxB1 LYS 10 HD2 -0.19 -0.10 -0.04 -0.04 1.69 1.32 1pwxB1 LYS 10 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 1pwxB1 LYS 10 HE2 0.60 0.07 -0.08 -0.04 2.99 3.54 1pwxB1 LYS 10 HE3 0.09 -0.03 -0.11 -0.04 2.99 2.91 1pwxB1 HIS 11 H -0.09 0.44 -0.24 -0.55 8.41 7.97 1pwxB1 HIS 11 HA 0.09 0.23 1.04 -0.75 4.63 5.24 1pwxB1 HIS 11 HB2 -0.07 0.06 -0.00 -0.04 3.26 3.21 1pwxB1 HIS 11 HB3 0.10 -0.08 0.16 -0.04 3.20 3.33 1pwxB1 HIS 11 HD2 -0.16 -0.04 -0.01 -0.04 6.97 6.72 1pwxB1 HIS 11 HE1 0.08 0.06 -0.03 -0.04 7.75 7.81 1pwxB1 PHE 12 H 0.31 0.23 0.24 -0.55 8.34 8.57 1pwxB1 PHE 12 HA 0.17 0.24 0.48 -0.75 4.62 4.75 1pwxB1 PHE 12 HB2 0.05 -0.09 -0.15 -0.04 3.15 2.92 1pwxB1 PHE 12 HB3 0.11 0.01 -0.03 -0.04 3.06 3.10 1pwxB1 PHE 12 HD2 0.29 0.01 -0.11 -0.04 7.28 7.42 1pwxB1 PHE 12 HE2 0.28 0.11 0.04 -0.04 7.38 7.77 1pwxB1 PHE 12 HZ 0.20 0.08 0.02 -0.04 7.32 7.58 1pwxB1 GLY 13 H -0.04 0.21 0.15 -0.55 8.43 8.20 1pwxB1 GLY 13 HA2 -0.03 0.11 0.93 -0.51 4.01 4.52 1pwxB1 GLY 13 HA3 -0.23 0.00 0.37 -0.51 4.01 3.64 1pwxB1 GLY 14 H 0.02 0.28 -0.10 -0.55 8.43 8.09 1pwxB1 GLY 14 HA2 -0.02 0.15 0.93 -0.51 4.01 4.57 1pwxB1 GLY 14 HA3 -0.01 0.20 0.35 -0.51 4.01 4.04 1pwxB1 MET 15 H -0.01 0.17 0.11 -0.55 8.47 8.20 1pwxB1 MET 15 HA -0.07 0.12 0.49 -0.75 4.52 4.31 1pwxB1 MET 15 HB2 -0.02 -0.04 0.03 -0.04 2.15 2.07 1pwxB1 MET 15 HB3 -0.07 0.01 0.02 -0.04 2.03 1.94 1pwxB1 MET 15 HG2 -0.01 0.28 0.11 -0.04 2.63 2.97 1pwxB1 MET 15 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.49 1pwxB1 MET 15 HE3 -0.74 -0.00 -0.03 -0.04 2.10 1.29 1pwxB1 GLY 16 H -0.02 0.04 -0.30 -0.55 8.43 7.61 1pwxB1 GLY 16 HA2 -0.02 0.12 0.39 -0.51 4.01 3.99 1pwxB1 GLY 16 HA3 -0.02 -0.01 0.16 -0.51 4.01 3.62 1pwxB1 SER 17 H -0.04 0.07 -0.45 -0.55 8.46 7.49 1pwxB1 SER 17 HA -0.06 0.06 0.38 -0.75 4.49 4.12 1pwxB1 SER 17 HB2 -0.04 -0.02 0.22 -0.04 3.95 4.07 1pwxB1 SER 17 HB3 -0.05 0.05 0.00 -0.04 3.93 3.89 1pwxB1 ALA 18 H -0.03 0.42 -0.02 -0.55 8.40 8.22 1pwxB1 ALA 18 HA -0.04 0.06 0.22 -0.75 4.34 3.82 1pwxB1 ALA 18 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1pwxB1 LEU 19 H -0.04 0.30 -0.33 -0.55 8.37 7.75 1pwxB1 LEU 19 HA -0.02 0.09 0.38 -0.75 4.35 4.04 1pwxB1 LEU 19 HB2 -0.03 0.15 0.05 -0.04 1.64 1.78 1pwxB1 LEU 19 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.53 1pwxB1 LEU 19 HG -0.03 0.01 -0.05 -0.04 1.64 1.52 1pwxB1 LEU 19 HD13 -0.14 0.06 0.06 -0.04 0.93 0.87 1pwxB1 LEU 19 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1pwxB1 ARG 20 H -0.03 0.37 -0.30 -0.55 8.46 7.95 1pwxB1 ARG 20 HA -0.01 0.01 0.44 -0.75 4.34 4.03 1pwxB1 ARG 20 HB2 -0.02 -0.10 0.05 -0.04 1.90 1.79 1pwxB1 ARG 20 HB3 -0.04 0.20 0.15 -0.04 1.80 2.07 1pwxB1 ARG 20 HG2 -0.03 -0.13 -0.53 -0.04 1.67 0.95 1pwxB1 ARG 20 HG3 -0.04 0.09 -0.26 -0.04 1.67 1.41 1pwxB1 ARG 20 HD2 -0.01 0.00 0.10 -0.04 3.22 3.27 1pwxB1 ARG 20 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1pwxB1 LEU 21 H -0.06 0.46 -0.36 -0.55 8.37 7.86 1pwxB1 LEU 21 HA -0.23 0.04 0.27 -0.75 4.35 3.68 1pwxB1 LEU 21 HB2 -0.10 0.12 -0.06 -0.04 1.64 1.56 1pwxB1 LEU 21 HB3 -0.10 0.07 -0.13 -0.04 1.64 1.44 1pwxB1 LEU 21 HG -0.36 0.02 -0.16 -0.04 1.64 1.10 1pwxB1 LEU 21 HD13 -0.30 0.00 -0.16 -0.04 0.93 0.43 1pwxB1 LEU 21 HD23 -0.09 -0.04 -0.24 -0.04 0.89 0.48 1pwxB1 SER 22 H -0.02 0.42 -0.06 -0.55 8.46 8.25 1pwxB1 SER 22 HA 0.05 0.20 0.37 -0.75 4.49 4.35 1pwxB1 SER 22 HB2 0.01 0.13 -0.01 -0.04 3.95 4.04 1pwxB1 SER 22 HB3 0.00 -0.08 0.05 -0.04 3.93 3.87 1pwxB1 GLU 23 H 0.01 0.71 -0.18 -0.55 8.60 8.60 1pwxB1 GLU 23 HA 0.02 -0.02 0.42 -0.75 4.29 3.96 1pwxB1 GLU 23 HB2 0.01 0.11 0.21 -0.04 2.09 2.38 1pwxB1 GLU 23 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 1pwxB1 GLU 23 HG2 0.02 -0.07 0.04 -0.04 2.34 2.28 1pwxB1 GLU 23 HG3 0.01 0.07 0.06 -0.04 2.34 2.45 1pwxB1 ALA 24 H 0.07 0.30 -0.66 -0.55 8.40 7.56 1pwxB1 ALA 24 HA 0.06 0.03 0.50 -0.75 4.34 4.19 1pwxB1 ALA 24 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 1pwxB1 GLY 25 H 0.06 0.41 -0.80 -0.55 8.43 7.55 1pwxB1 GLY 25 HA2 0.02 0.01 0.33 -0.51 4.01 3.85 1pwxB1 GLY 25 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 1pwxB1 HIS 26 H 0.25 0.19 -0.39 -0.55 8.41 7.91 1pwxB1 HIS 26 HA -0.02 0.26 0.52 -0.75 4.63 4.63 1pwxB1 HIS 26 HB2 -0.03 -0.05 -0.30 -0.04 3.26 2.84 1pwxB1 HIS 26 HB3 -0.03 -0.11 -0.14 -0.04 3.20 2.88 1pwxB1 HIS 26 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.78 1pwxB1 HIS 26 HE1 -0.06 0.07 -0.02 -0.04 7.75 7.69 1pwxB1 THR 27 H 0.06 0.81 0.40 -0.55 8.28 8.99 1pwxB1 THR 27 HA -0.06 0.14 0.75 -0.75 4.39 4.46 1pwxB1 THR 27 HB -0.04 -0.14 0.38 -0.04 4.32 4.48 1pwxB1 THR 27 HG23 -0.28 -0.01 -0.03 -0.04 1.22 0.86 1pwxB1 VAL 28 H -0.06 0.31 0.02 -0.55 8.24 7.96 1pwxB1 VAL 28 HA -0.03 0.26 1.06 -0.75 4.13 4.67 1pwxB1 VAL 28 HB -0.01 -0.01 0.04 -0.04 2.12 2.09 1pwxB1 VAL 28 HG13 -0.01 -0.05 -0.34 -0.04 0.97 0.52 1pwxB1 VAL 28 HG23 -0.01 0.06 -0.40 -0.04 0.95 0.55 1pwxB1 ALA 29 H -0.04 0.66 0.27 -0.55 8.40 8.74 1pwxB1 ALA 29 HA -0.04 0.26 0.77 -0.75 4.34 4.57 1pwxB1 ALA 29 HB3 0.06 -0.02 0.13 -0.04 1.41 1.54 1pwxB1 CYS 30 H 0.03 1.00 0.40 -0.55 8.50 9.38 1pwxB1 CYS 30 HA 0.06 0.26 1.22 -0.75 4.58 5.36 1pwxB1 CYS 30 HB2 0.00 -0.08 0.00 -0.04 2.97 2.86 1pwxB1 CYS 30 HB3 0.00 -0.07 -0.05 -0.04 2.97 2.81 1pwxB1 HIS 31 H 0.13 0.55 0.32 -0.55 8.41 8.86 1pwxB1 HIS 31 HA 0.11 0.28 0.79 -0.75 4.63 5.06 1pwxB1 HIS 31 HB2 0.03 0.13 0.04 -0.04 3.26 3.42 1pwxB1 HIS 31 HB3 -0.00 -0.06 0.17 -0.04 3.20 3.27 1pwxB1 HIS 31 HD2 0.01 0.22 -0.06 -0.04 6.97 7.10 1pwxB1 HIS 31 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 1pwxB1 ASP 32 H -0.16 0.55 0.21 -0.55 8.40 8.46 1pwxB1 ASP 32 HA -0.69 -0.01 0.71 -0.75 4.63 3.88 1pwxB1 ASP 32 HB2 -1.06 0.10 -0.27 -0.04 2.71 1.43 1pwxB1 ASP 32 HB3 -2.19 -0.00 0.03 -0.04 2.70 0.50 1pwxB1 GLU 33 H -0.33 0.17 0.17 -0.55 8.60 8.06 1pwxB1 GLU 33 HA -0.03 0.17 0.40 -0.75 4.29 4.09 1pwxB1 SER 34 H -0.26 0.01 -0.25 -0.55 8.46 7.41 1pwxB1 SER 34 HA -0.02 0.09 0.42 -0.75 4.49 4.23 1pwxB1 SER 34 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 1pwxB1 SER 34 HB3 -0.12 -0.01 0.07 -0.04 3.93 3.84 1pwxB1 PHE 35 H -0.36 0.23 -0.37 -0.55 8.34 7.29 1pwxB1 PHE 35 HA -0.01 -0.12 0.30 -0.75 4.62 4.04 1pwxB1 PHE 35 HB2 -0.04 0.28 0.17 -0.04 3.15 3.51 1pwxB1 PHE 35 HB3 -0.03 -0.02 0.02 -0.04 3.06 2.99 1pwxB1 PHE 35 HD2 -0.10 0.07 -0.00 -0.04 7.28 7.21 1pwxB1 PHE 35 HE2 -0.31 0.07 -0.15 -0.04 7.38 6.95 1pwxB1 PHE 35 HZ -2.87 0.02 -0.12 -0.04 7.32 4.31 1pwxB1 LYS 36 H 0.09 0.30 -1.04 -0.55 8.42 7.21 1pwxB1 LYS 36 HA 0.08 0.12 0.62 -0.75 4.32 4.38 1pwxB1 LYS 36 HB2 0.05 0.21 0.14 -0.04 1.87 2.22 1pwxB1 LYS 36 HB3 0.04 -0.06 0.08 -0.04 1.79 1.82 1pwxB1 LYS 36 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 1pwxB1 LYS 36 HG3 0.05 -0.00 0.09 -0.04 1.46 1.56 1pwxB1 LYS 36 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 1pwxB1 LYS 36 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1pwxB1 LYS 36 HE2 0.02 -0.02 0.02 -0.04 2.99 2.98 1pwxB1 LYS 36 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1pwxB1 GLN 37 H 0.09 0.52 0.26 -0.55 8.47 8.79 1pwxB1 GLN 37 HA 0.05 0.15 0.83 -0.75 4.36 4.63 1pwxB1 GLN 37 HB2 0.07 0.07 0.27 -0.04 2.15 2.53 1pwxB1 GLN 37 HB3 0.05 -0.11 0.11 -0.04 2.02 2.03 1pwxB1 GLN 37 HG2 0.04 0.01 0.06 -0.04 2.40 2.47 1pwxB1 GLN 37 HG3 0.04 0.05 -0.03 -0.04 2.39 2.41 1pwxB1 GLN 37 HE21 0.03 -0.00 0.03 -0.04 6.97 6.99 1pwxB1 GLN 37 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 1pwxB1 LYS 38 H 0.04 0.27 0.15 -0.55 8.42 8.33 1pwxB1 LYS 38 HA 0.04 0.10 0.32 -0.75 4.32 4.02 1pwxB1 ASP 39 H 0.05 0.06 -0.28 -0.55 8.40 7.68 1pwxB1 ASP 39 HA 0.04 0.12 0.41 -0.75 4.63 4.45 1pwxB1 GLU 40 H 0.09 0.21 -0.45 -0.55 8.60 7.89 1pwxB1 GLU 40 HA 0.14 0.08 0.45 -0.75 4.29 4.20 1pwxB1 GLU 40 HB2 0.16 0.36 0.23 -0.04 2.09 2.80 1pwxB1 GLU 40 HB3 0.28 -0.09 -0.16 -0.04 1.99 1.97 1pwxB1 GLU 40 HG2 0.09 -0.08 -0.02 -0.04 2.34 2.29 1pwxB1 GLU 40 HG3 0.09 0.03 0.08 -0.04 2.34 2.50 1pwxB1 LEU 41 H 0.17 0.40 0.02 -0.55 8.37 8.41 1pwxB1 LEU 41 HA -0.47 -0.03 0.25 -0.75 4.35 3.35 1pwxB1 LEU 41 HB2 -0.01 0.03 0.01 -0.04 1.64 1.64 1pwxB1 LEU 41 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.51 1pwxB1 LEU 41 HG -0.62 -0.05 -0.18 -0.04 1.64 0.75 1pwxB1 LEU 41 HD13 -0.05 0.04 -0.15 -0.04 0.93 0.73 1pwxB1 LEU 41 HD23 -0.12 0.02 -0.26 -0.04 0.89 0.49 1pwxB1 GLU 42 H 0.03 0.25 -0.75 -0.55 8.60 7.58 1pwxB1 GLU 42 HA 0.00 0.07 0.39 -0.75 4.29 4.00 1pwxB1 GLU 42 HB2 0.03 0.09 0.06 -0.04 2.09 2.23 1pwxB1 GLU 42 HB3 0.02 -0.04 -0.06 -0.04 1.99 1.87 1pwxB1 GLU 42 HG2 0.00 -0.10 -0.02 -0.04 2.34 2.19 1pwxB1 GLU 42 HG3 0.02 0.47 0.11 -0.04 2.34 2.89 1pwxB1 ALA 43 H 0.07 0.42 0.04 -0.55 8.40 8.37 1pwxB1 ALA 43 HA 0.01 0.05 0.42 -0.75 4.34 4.08 1pwxB1 ALA 43 HB3 0.05 0.00 0.12 -0.04 1.41 1.54 1pwxB1 PHE 44 H 0.22 0.46 -0.41 -0.55 8.34 8.07 1pwxB1 PHE 44 HA 0.16 -0.02 0.41 -0.75 4.62 4.42 1pwxB1 PHE 44 HB2 0.24 -0.06 -0.06 -0.04 3.15 3.23 1pwxB1 PHE 44 HB3 -0.20 0.21 0.04 -0.04 3.06 3.07 1pwxB1 PHE 44 HD2 0.24 0.06 -0.22 -0.04 7.28 7.31 1pwxB1 PHE 44 HE2 0.05 -0.01 -0.14 -0.04 7.38 7.23 1pwxB1 PHE 44 HZ -0.17 -0.01 -0.18 -0.04 7.32 6.93 1pwxB1 ALA 45 H 0.11 0.58 -0.03 -0.55 8.40 8.51 1pwxB1 ALA 45 HA 0.14 0.13 0.33 -0.75 4.34 4.18 1pwxB1 ALA 45 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 1pwxB1 GLU 46 H 0.01 -0.05 -1.57 -0.55 8.60 6.44 1pwxB1 GLU 46 HA -0.02 0.12 0.72 -0.75 4.29 4.36 1pwxB1 THR 47 H -0.17 0.83 0.30 -0.55 8.28 8.68 1pwxB1 THR 47 HA -0.31 -0.02 0.44 -0.75 4.39 3.75 1pwxB1 THR 47 HB -0.77 0.00 0.19 -0.04 4.32 3.70 1pwxB1 THR 47 HG23 -1.27 -0.03 -0.10 -0.04 1.22 -0.23 1pwxB1 TYR 48 H -0.19 0.63 -0.19 -0.55 8.29 7.99 1pwxB1 TYR 48 HA -0.08 0.20 0.92 -0.75 4.56 4.85 1pwxB1 TYR 48 HB2 -0.10 0.00 0.14 -0.04 3.06 3.06 1pwxB1 TYR 48 HB3 -0.07 -0.05 0.03 -0.04 2.98 2.86 1pwxB1 TYR 48 HD2 -0.69 0.10 -0.02 -0.04 7.15 6.50 1pwxB1 TYR 48 HE2 -0.59 -0.05 -0.05 -0.04 6.85 6.12 1pwxB1 PRO 49 HA 0.04 0.26 0.49 -0.51 4.44 4.72 1pwxB1 PRO 49 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1pwxB1 PRO 49 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1pwxB1 PRO 49 HG2 0.01 -0.03 -0.00 -0.04 2.03 1.96 1pwxB1 PRO 49 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 1pwxB1 PRO 49 HD2 -0.03 0.09 0.07 -0.04 3.68 3.77 1pwxB1 PRO 49 HD3 -0.06 0.45 -0.21 -0.04 3.65 3.80 1pwxB1 GLN 50 H 0.07 -0.01 -0.44 -0.55 8.47 7.54 1pwxB1 GLN 50 HA 0.02 0.18 0.60 -0.75 4.36 4.41 1pwxB1 GLN 50 HB2 0.03 0.06 0.05 -0.04 2.15 2.25 1pwxB1 GLN 50 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 1pwxB1 GLN 50 HG2 0.07 -0.00 -0.20 -0.04 2.40 2.23 1pwxB1 GLN 50 HG3 0.05 -0.01 -0.08 -0.04 2.39 2.30 1pwxB1 GLN 50 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1pwxB1 GLN 50 HE22 0.03 0.04 -0.02 -0.04 7.69 7.69 1pwxB1 LEU 51 H 0.10 0.32 -0.36 -0.55 8.37 7.88 1pwxB1 LEU 51 HA 0.03 0.19 0.79 -0.75 4.35 4.60 1pwxB1 LEU 51 HB2 0.20 0.10 0.01 -0.04 1.64 1.92 1pwxB1 LEU 51 HB3 0.22 -0.09 -0.09 -0.04 1.64 1.65 1pwxB1 LEU 51 HG 0.07 -0.02 -0.12 -0.04 1.64 1.53 1pwxB1 LEU 51 HD13 0.02 0.01 -0.33 -0.04 0.93 0.60 1pwxB1 LEU 51 HD23 -0.07 -0.04 -0.11 -0.04 0.89 0.63 1pwxB1 LYS 52 H 0.02 0.35 0.14 -0.55 8.42 8.38 1pwxB1 LYS 52 HA 0.01 0.27 0.90 -0.75 4.32 4.75 1pwxB1 LYS 52 HB2 -0.15 -0.10 0.07 -0.04 1.87 1.65 1pwxB1 LYS 52 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.65 1pwxB1 LYS 52 HG2 -0.14 0.00 -0.43 -0.04 1.46 0.85 1pwxB1 LYS 52 HG3 -0.52 -0.04 -0.20 -0.04 1.46 0.66 1pwxB1 LYS 52 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.50 1pwxB1 LYS 52 HD3 -0.01 0.37 -0.13 -0.04 1.68 1.86 1pwxB1 LYS 52 HE2 -0.05 0.09 -0.20 -0.04 2.99 2.78 1pwxB1 LYS 52 HE3 -0.13 -0.06 -0.09 -0.04 2.99 2.67 1pwxB1 PRO 53 HA -0.16 0.18 0.87 -0.51 4.44 4.82 1pwxB1 PRO 53 HB2 -1.61 -0.04 0.03 -0.04 2.28 0.62 1pwxB1 PRO 53 HB3 -1.05 -0.06 0.03 -0.04 2.02 0.91 1pwxB1 PRO 53 HG2 -0.21 0.05 0.16 -0.04 2.03 1.98 1pwxB1 PRO 53 HG3 0.01 -0.03 -0.05 -0.04 2.03 1.92 1pwxB1 PRO 53 HD2 0.04 0.29 0.08 -0.04 3.68 4.04 1pwxB1 PRO 53 HD3 0.20 0.08 -0.25 -0.04 3.65 3.64 1pwxB1 MET 54 H 0.06 0.39 0.23 -0.55 8.47 8.61 1pwxB1 MET 54 HA 0.02 0.16 0.82 -0.75 4.52 4.77 1pwxB1 MET 54 HB2 0.12 0.01 -0.01 -0.04 2.15 2.23 1pwxB1 MET 54 HB3 0.07 -0.11 0.05 -0.04 2.03 2.00 1pwxB1 MET 54 HG2 0.09 0.01 -0.05 -0.04 2.63 2.64 1pwxB1 MET 54 HG3 0.11 0.01 -0.06 -0.04 2.56 2.58 1pwxB1 MET 54 HE3 0.06 -0.00 -0.10 -0.04 2.10 2.01 1pwxB1 SER 55 H 0.03 0.14 0.15 -0.55 8.46 8.24 1pwxB1 SER 55 HA 0.15 0.32 0.57 -0.75 4.49 4.77 1pwxB1 SER 55 HB2 0.06 0.04 0.12 -0.04 3.95 4.13 1pwxB1 SER 55 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 1pwxB1 GLU 56 H 0.06 0.01 -0.11 -0.55 8.60 8.01 1pwxB1 GLU 56 HA 0.04 -0.07 0.28 -0.75 4.29 3.78 1pwxB1 GLU 56 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 1pwxB1 GLU 56 HB3 0.01 -0.01 -0.26 -0.04 1.99 1.69 1pwxB1 GLU 56 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 1pwxB1 GLU 56 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1pwxB1 GLN 57 H 0.04 0.00 0.17 -0.55 8.47 8.13 1pwxB1 GLN 57 HA 0.11 0.15 0.60 -0.75 4.36 4.46 1pwxB1 GLN 57 HB2 0.04 -0.10 0.18 -0.04 2.15 2.23 1pwxB1 GLN 57 HB3 0.06 -0.04 -0.01 -0.04 2.02 1.99 1pwxB1 GLN 57 HG2 0.08 0.26 0.07 -0.04 2.40 2.76 1pwxB1 GLN 57 HG3 0.06 -0.06 0.05 -0.04 2.39 2.40 1pwxB1 GLN 57 HE21 0.09 0.12 -0.13 -0.04 6.97 7.02 1pwxB1 GLN 57 HE22 0.13 0.43 -0.22 -0.04 7.69 7.99 1pwxB1 GLU 58 H -0.01 0.02 0.07 -0.55 8.60 8.13 1pwxB1 GLU 58 HA -0.04 0.14 0.41 -0.75 4.29 4.05 1pwxB1 GLU 58 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.06 1pwxB1 GLU 58 HB3 -0.02 -0.05 -0.05 -0.04 1.99 1.82 1pwxB1 GLU 58 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1pwxB1 GLU 58 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 1pwxB1 PRO 59 HA -0.11 0.13 0.36 -0.51 4.44 4.31 1pwxB1 PRO 59 HB2 -0.03 -0.17 0.17 -0.04 2.28 2.21 1pwxB1 PRO 59 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 1pwxB1 PRO 59 HG2 -0.02 0.07 0.11 -0.04 2.03 2.15 1pwxB1 PRO 59 HG3 -0.06 0.10 0.13 -0.04 2.03 2.17 1pwxB1 PRO 59 HD2 -0.03 0.07 0.17 -0.04 3.68 3.86 1pwxB1 PRO 59 HD3 -0.04 0.17 0.22 -0.04 3.65 3.96 1pwxB1 ALA 60 H -0.03 0.16 -0.02 -0.55 8.40 7.96 1pwxB1 ALA 60 HA -0.03 0.08 0.31 -0.75 4.34 3.95 1pwxB1 ALA 60 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 1pwxB1 GLU 61 H -0.02 0.05 -0.35 -0.55 8.60 7.74 1pwxB1 GLU 61 HA -0.01 0.09 0.36 -0.75 4.29 3.97 1pwxB1 GLU 61 HB2 -0.01 0.03 0.01 -0.04 2.09 2.08 1pwxB1 GLU 61 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 1pwxB1 GLU 61 HG2 -0.02 -0.11 -0.10 -0.04 2.34 2.07 1pwxB1 GLU 61 HG3 -0.02 0.23 -0.24 -0.04 2.34 2.27 1pwxB1 LEU 62 H -0.04 0.58 -0.35 -0.55 8.37 8.01 1pwxB1 LEU 62 HA -0.01 -0.06 0.35 -0.75 4.35 3.89 1pwxB1 LEU 62 HB2 -0.11 0.12 -0.16 -0.04 1.64 1.45 1pwxB1 LEU 62 HB3 -0.09 0.22 0.13 -0.04 1.64 1.85 1pwxB1 LEU 62 HG -0.01 -0.02 -0.37 -0.04 1.64 1.20 1pwxB1 LEU 62 HD13 0.05 0.04 -0.05 -0.04 0.93 0.93 1pwxB1 LEU 62 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.58 1pwxB1 ILE 63 H -0.02 0.38 -0.12 -0.55 8.25 7.94 1pwxB1 ILE 63 HA 0.01 0.04 0.35 -0.75 4.18 3.82 1pwxB1 ILE 63 HB -0.02 0.17 0.13 -0.04 1.89 2.13 1pwxB1 ILE 63 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 1pwxB1 ILE 63 HG13 -0.00 0.02 0.01 -0.04 1.21 1.20 1pwxB1 ILE 63 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.68 1pwxB1 ILE 63 HD13 -0.03 -0.07 -0.12 -0.04 0.88 0.61 1pwxB1 GLU 64 H -0.01 0.39 -0.30 -0.55 8.60 8.13 1pwxB1 GLU 64 HA -0.01 0.03 0.31 -0.75 4.29 3.86 1pwxB1 ALA 65 H -0.00 0.42 -0.24 -0.55 8.40 8.03 1pwxB1 ALA 65 HA -0.03 0.02 0.38 -0.75 4.34 3.95 1pwxB1 ALA 65 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1pwxB1 VAL 66 H 0.05 0.45 -0.10 -0.55 8.24 8.08 1pwxB1 VAL 66 HA 0.20 0.03 0.34 -0.75 4.13 3.94 1pwxB1 VAL 66 HB 0.10 0.04 0.04 -0.04 2.12 2.26 1pwxB1 VAL 66 HG13 0.27 0.05 -0.05 -0.04 0.97 1.20 1pwxB1 VAL 66 HG23 0.12 0.04 0.03 -0.04 0.95 1.09 1pwxB1 THR 67 H 0.03 0.66 -0.12 -0.55 8.28 8.30 1pwxB1 THR 67 HA 0.04 0.05 -0.01 -0.75 4.39 3.72 1pwxB1 THR 67 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1pwxB1 THR 67 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 1pwxB1 SER 68 H -0.03 0.53 -0.17 -0.55 8.46 8.25 1pwxB1 SER 68 HA -0.04 0.04 0.40 -0.75 4.49 4.13 1pwxB1 SER 68 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.90 1pwxB1 SER 68 HB3 -0.05 0.11 0.09 -0.04 3.93 4.04 1pwxB1 ALA 69 H -0.16 0.42 -0.37 -0.55 8.40 7.74 1pwxB1 ALA 69 HA -0.27 0.04 0.74 -0.75 4.34 4.09 1pwxB1 ALA 69 HB3 -0.60 -0.06 0.07 -0.04 1.41 0.78 1pwxB1 TYR 70 H -0.12 0.93 -0.04 -0.55 8.29 8.50 1pwxB1 TYR 70 HA 0.01 0.13 0.87 -0.75 4.56 4.81 1pwxB1 TYR 70 HB2 0.01 0.10 0.14 -0.04 3.06 3.27 1pwxB1 TYR 70 HB3 0.01 -0.05 0.20 -0.04 2.98 3.10 1pwxB1 TYR 70 HD2 0.01 -0.01 0.02 -0.04 7.15 7.12 1pwxB1 TYR 70 HE2 0.01 -0.06 -0.08 -0.04 6.85 6.68 1pwxB1 GLY 71 H -0.01 0.15 -0.23 -0.55 8.43 7.80 1pwxB1 GLY 71 HA2 0.01 -0.07 0.40 -0.51 4.01 3.85 1pwxB1 GLY 71 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 1pwxB1 GLN 72 H 0.08 0.80 0.14 -0.55 8.47 8.94 1pwxB1 GLN 72 HA 0.03 -0.01 0.45 -0.75 4.36 4.08 1pwxB1 GLN 72 HB2 0.02 -0.09 0.14 -0.04 2.15 2.18 1pwxB1 GLN 72 HB3 0.02 0.11 -0.25 -0.04 2.02 1.86 1pwxB1 GLN 72 HG2 0.04 0.04 -0.12 -0.04 2.40 2.33 1pwxB1 GLN 72 HG3 0.04 -0.08 -0.24 -0.04 2.39 2.07 1pwxB1 GLN 72 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 1pwxB1 GLN 72 HE22 0.02 -0.02 -0.12 -0.04 7.69 7.52 1pwxB1 VAL 73 H 0.03 0.24 0.04 -0.55 8.24 8.01 1pwxB1 VAL 73 HA 0.06 0.21 0.72 -0.75 4.13 4.36 1pwxB1 VAL 73 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 1pwxB1 VAL 73 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 1pwxB1 VAL 73 HG23 0.05 -0.02 -0.30 -0.04 0.95 0.64 1pwxB1 ASP 74 H 0.05 0.57 0.38 -0.55 8.40 8.85 1pwxB1 ASP 74 HA 0.06 0.19 0.76 -0.75 4.63 4.88 1pwxB1 ASP 74 HB2 0.06 -0.04 0.12 -0.04 2.71 2.80 1pwxB1 ASP 74 HB3 0.05 0.04 0.10 -0.04 2.70 2.84 1pwxB1 VAL 75 H 0.06 0.41 0.23 -0.55 8.24 8.38 1pwxB1 VAL 75 HA 0.10 0.29 1.03 -0.75 4.13 4.79 1pwxB1 VAL 75 HB 0.02 -0.06 0.00 -0.04 2.12 2.04 1pwxB1 VAL 75 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 1pwxB1 VAL 75 HG23 0.02 0.01 -0.14 -0.04 0.95 0.81 1pwxB1 LEU 76 H 0.09 0.66 0.35 -0.55 8.37 8.93 1pwxB1 LEU 76 HA 0.05 0.08 0.91 -0.75 4.35 4.63 1pwxB1 LEU 76 HB2 0.06 0.08 -0.04 -0.04 1.64 1.69 1pwxB1 LEU 76 HB3 0.10 0.01 0.22 -0.04 1.64 1.94 1pwxB1 LEU 76 HG 0.09 -0.09 -0.21 -0.04 1.64 1.38 1pwxB1 LEU 76 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1pwxB1 LEU 76 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 1pwxB1 VAL 77 H 0.04 0.29 0.04 -0.55 8.24 8.07 1pwxB1 VAL 77 HA 0.08 0.28 1.00 -0.75 4.13 4.74 1pwxB1 VAL 77 HB 0.01 -0.04 0.40 -0.04 2.12 2.45 1pwxB1 VAL 77 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 1pwxB1 VAL 77 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.81 1pwxB1 SER 78 H 0.13 0.52 0.04 -0.55 8.46 8.61 1pwxB1 SER 78 HA 0.01 -0.02 0.47 -0.75 4.49 4.19 1pwxB1 SER 78 HB2 -0.11 0.01 0.05 -0.04 3.95 3.85 1pwxB1 SER 78 HB3 -0.15 0.05 0.22 -0.04 3.93 4.01 1pwxB1 ASN 79 H 0.05 0.27 0.35 -0.55 8.53 8.65 1pwxB1 ASN 79 HA 0.09 0.08 0.69 -0.75 4.76 4.87 1pwxB1 ASN 79 HB2 0.01 0.03 0.09 -0.04 2.88 2.97 1pwxB1 ASN 79 HB3 0.05 0.19 0.25 -0.04 2.79 3.24 1pwxB1 ASN 79 HD21 0.23 -0.07 -0.17 -0.04 7.03 6.97 1pwxB1 ASN 79 HD22 0.09 0.09 -0.01 -0.04 7.74 7.88 1pwxB1 ASP 80 H 0.20 0.42 0.28 -0.55 8.40 8.75 1pwxB1 ASP 80 HA 0.10 0.06 0.90 -0.75 4.63 4.93 1pwxB1 ASP 80 HB2 0.07 0.07 0.18 -0.04 2.71 2.99 1pwxB1 ASP 80 HB3 0.04 0.20 0.16 -0.04 2.70 3.06 1pwxB1 ILE 81 H 0.04 0.18 0.24 -0.55 8.25 8.16 1pwxB1 ILE 81 HA 0.13 0.23 0.91 -0.75 4.18 4.70 1pwxB1 ILE 81 HB -0.74 -0.07 -0.03 -0.04 1.89 1.01 1pwxB1 ILE 81 HG12 -0.29 -0.07 -0.02 -0.04 1.49 1.07 1pwxB1 ILE 81 HG13 -0.05 0.09 0.04 -0.04 1.21 1.25 1pwxB1 ILE 81 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.53 1pwxB1 ILE 81 HD13 -0.17 -0.01 0.04 -0.04 0.88 0.70 1pwxB1 PHE 82 H 0.32 0.22 0.07 -0.55 8.34 8.40 1pwxB1 PHE 82 HA 0.02 -0.02 0.37 -0.75 4.62 4.24 1pwxB1 PHE 82 HB2 0.00 0.26 -0.11 -0.04 3.15 3.26 1pwxB1 PHE 82 HB3 0.11 -0.03 -0.11 -0.04 3.06 2.99 1pwxB1 PHE 82 HD2 0.13 0.01 -0.18 -0.04 7.28 7.20 1pwxB1 PHE 82 HE2 0.06 0.03 -0.06 -0.04 7.38 7.37 1pwxB1 PHE 82 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.19 1pwxB1 ALA 83 H -0.46 0.12 0.08 -0.55 8.40 7.59 1pwxB1 ALA 83 HA 0.19 0.12 0.40 -0.75 4.34 4.29 1pwxB1 ALA 83 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 1pwxB1 PRO 84 HA 0.20 0.01 0.55 -0.51 4.44 4.69 1pwxB1 PRO 84 HB2 -0.27 -0.03 0.18 -0.04 2.28 2.13 1pwxB1 PRO 84 HB3 -0.90 0.04 0.13 -0.04 2.02 1.25 1pwxB1 PRO 84 HG2 0.10 0.02 0.22 -0.04 2.03 2.33 1pwxB1 PRO 84 HG3 -0.00 0.03 0.17 -0.04 2.03 2.18 1pwxB1 PRO 84 HD2 0.21 0.05 0.22 -0.04 3.68 4.11 1pwxB1 PRO 84 HD3 0.58 0.37 0.34 -0.04 3.65 4.90 1pwxB1 GLU 85 H 0.25 0.35 0.07 -0.55 8.60 8.73 1pwxB1 GLU 85 HA 0.25 0.13 0.77 -0.75 4.29 4.69 1pwxB1 GLU 85 HB2 0.21 -0.02 0.17 -0.04 2.09 2.40 1pwxB1 GLU 85 HB3 0.14 0.08 0.09 -0.04 1.99 2.26 1pwxB1 GLU 85 HG2 0.08 0.04 -0.09 -0.04 2.34 2.33 1pwxB1 GLU 85 HG3 0.09 -0.08 -0.28 -0.04 2.34 2.03 1pwxB1 PHE 86 H 0.81 0.21 0.05 -0.55 8.34 8.86 1pwxB1 PHE 86 HA 0.14 0.05 0.30 -0.75 4.62 4.36 1pwxB1 PHE 86 HB2 -0.02 -0.01 0.01 -0.04 3.15 3.09 1pwxB1 PHE 86 HB3 0.00 -0.02 0.03 -0.04 3.06 3.04 1pwxB1 PHE 86 HD2 0.02 0.07 0.05 -0.04 7.28 7.39 1pwxB1 PHE 86 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1pwxB1 PHE 86 HZ -0.28 -0.00 -0.01 -0.04 7.32 6.99 1pwxB1 GLN 87 H 0.02 0.54 0.24 -0.55 8.47 8.72 1pwxB1 GLN 87 HA -0.16 0.06 0.40 -0.75 4.36 3.91 1pwxB1 GLN 87 HB2 -1.86 -0.09 -0.16 -0.04 2.15 -0.00 1pwxB1 GLN 87 HB3 -0.84 -0.03 -0.10 -0.04 2.02 1.01 1pwxB1 GLN 87 HG2 -0.19 0.58 0.33 -0.04 2.40 3.08 1pwxB1 GLN 87 HG3 -0.30 -0.09 -0.03 -0.04 2.39 1.92 1pwxB1 GLN 87 HE21 -0.05 -0.05 0.03 -0.04 6.97 6.85 1pwxB1 GLN 87 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.62 1pwxB1 PRO 88 HA 0.03 -0.01 0.52 -0.51 4.44 4.46 1pwxB1 PRO 88 HB2 -0.02 0.00 0.04 -0.04 2.28 2.26 1pwxB1 PRO 88 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1pwxB1 PRO 88 HG2 -0.01 0.10 0.07 -0.04 2.03 2.15 1pwxB1 PRO 88 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 1pwxB1 PRO 88 HD2 -0.07 0.15 0.18 -0.04 3.68 3.90 1pwxB1 PRO 88 HD3 -0.02 0.16 0.13 -0.04 3.65 3.87 1pwxB1 ILE 89 H 0.06 0.11 0.21 -0.55 8.25 8.08 1pwxB1 ILE 89 HA 0.23 0.06 0.39 -0.75 4.18 4.10 1pwxB1 ILE 89 HB 0.06 -0.01 0.17 -0.04 1.89 2.07 1pwxB1 ILE 89 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 1pwxB1 ILE 89 HG13 0.04 0.04 -0.22 -0.04 1.21 1.03 1pwxB1 ILE 89 HG23 0.03 0.02 0.06 -0.04 0.93 1.00 1pwxB1 ILE 89 HD13 0.01 -0.01 0.03 -0.04 0.88 0.88 1pwxB1 ASP 90 H 0.03 0.06 -0.21 -0.55 8.40 7.73 1pwxB1 ASP 90 HA 0.04 0.10 0.37 -0.75 4.63 4.39 1pwxB1 ASP 90 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 1pwxB1 ASP 90 HB3 0.02 -0.03 0.07 -0.04 2.70 2.71 1pwxB1 LYS 91 H -0.01 0.53 -0.50 -0.55 8.42 7.88 1pwxB1 LYS 91 HA 0.00 0.21 1.01 -0.75 4.32 4.79 1pwxB1 LYS 91 HB2 -0.12 0.03 0.03 -0.04 1.87 1.77 1pwxB1 LYS 91 HB3 -0.06 -0.01 0.12 -0.04 1.79 1.80 1pwxB1 LYS 91 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.39 1pwxB1 LYS 91 HG3 -0.02 -0.15 -0.25 -0.04 1.46 1.00 1pwxB1 LYS 91 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.62 1pwxB1 LYS 91 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1pwxB1 LYS 91 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1pwxB1 LYS 91 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1pwxB1 TYR 92 H 0.09 0.21 -0.04 -0.55 8.29 8.00 1pwxB1 TYR 92 HA 0.05 0.09 0.43 -0.75 4.56 4.38 1pwxB1 TYR 92 HB2 0.02 0.17 0.14 -0.04 3.06 3.35 1pwxB1 TYR 92 HB3 0.05 -0.28 0.27 -0.04 2.98 2.98 1pwxB1 TYR 92 HD2 0.05 -0.02 0.02 -0.04 7.15 7.16 1pwxB1 TYR 92 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.83 1pwxB1 ALA 93 H 0.26 0.27 0.28 -0.55 8.40 8.66 1pwxB1 ALA 93 HA 0.10 0.22 0.56 -0.75 4.34 4.47 1pwxB1 ALA 93 HB3 0.10 0.03 0.03 -0.04 1.41 1.52 1pwxB1 VAL 94 H 0.06 0.27 0.17 -0.55 8.24 8.19 1pwxB1 VAL 94 HA 0.08 0.13 0.54 -0.75 4.13 4.12 1pwxB1 VAL 94 HB 0.04 0.02 0.14 -0.04 2.12 2.28 1pwxB1 VAL 94 HG13 0.05 0.02 -0.05 -0.04 0.97 0.95 1pwxB1 VAL 94 HG23 0.04 0.03 0.04 -0.04 0.95 1.03 1pwxB1 GLU 95 H 0.06 0.16 -0.06 -0.55 8.60 8.21 1pwxB1 GLU 95 HA 0.03 0.11 0.49 -0.75 4.29 4.16 1pwxB1 ASP 96 H 0.09 0.10 -0.54 -0.55 8.40 7.51 1pwxB1 ASP 96 HA 0.15 0.13 0.45 -0.75 4.63 4.60 1pwxB1 ASP 96 HB2 0.13 0.10 0.23 -0.04 2.71 3.13 1pwxB1 ASP 96 HB3 0.17 0.05 0.01 -0.04 2.70 2.90 1pwxB1 TYR 97 H 0.08 0.31 -0.08 -0.55 8.29 8.06 1pwxB1 TYR 97 HA -0.22 0.03 0.48 -0.75 4.56 4.09 1pwxB1 TYR 97 HB2 -0.19 -0.02 0.13 -0.04 3.06 2.94 1pwxB1 TYR 97 HB3 -0.10 0.13 0.17 -0.04 2.98 3.14 1pwxB1 TYR 97 HD2 -0.13 -0.05 0.05 -0.04 7.15 6.98 1pwxB1 TYR 97 HE2 -0.08 0.05 0.00 -0.04 6.85 6.78 1pwxB1 ARG 98 H 0.00 0.50 -0.11 -0.55 8.46 8.30 1pwxB1 ARG 98 HA -0.23 0.03 0.40 -0.75 4.34 3.78 1pwxB1 ARG 98 HB2 -0.02 0.20 0.17 -0.04 1.90 2.21 1pwxB1 ARG 98 HB3 -0.02 0.03 0.15 -0.04 1.80 1.92 1pwxB1 ARG 98 HG2 -0.06 -0.01 -0.02 -0.04 1.67 1.53 1pwxB1 ARG 98 HG3 -0.07 0.01 0.04 -0.04 1.67 1.61 1pwxB1 ARG 98 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 1pwxB1 ARG 98 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1pwxB1 GLY 99 H -0.04 0.59 -0.31 -0.55 8.43 8.12 1pwxB1 GLY 99 HA2 -0.02 0.02 0.44 -0.51 4.01 3.94 1pwxB1 GLY 99 HA3 0.09 0.11 0.31 -0.51 4.01 4.01 1pwxB1 ALA 100 H -0.41 0.35 -0.40 -0.55 8.40 7.39 1pwxB1 ALA 100 HA -1.86 0.12 0.63 -0.75 4.34 2.47 1pwxB1 ALA 100 HB3 -0.64 0.04 -0.04 -0.04 1.41 0.74 1pwxB1 VAL 101 H -0.44 0.45 -0.04 -0.55 8.24 7.67 1pwxB1 VAL 101 HA -0.30 0.09 0.50 -0.75 4.13 3.66 1pwxB1 VAL 101 HB -0.35 0.10 0.14 -0.04 2.12 1.97 1pwxB1 VAL 101 HG13 -0.22 -0.01 -0.04 -0.04 0.97 0.66 1pwxB1 VAL 101 HG23 -0.75 0.06 0.01 -0.04 0.95 0.24 1pwxB1 GLU 102 H -0.21 0.46 -0.14 -0.55 8.60 8.16 1pwxB1 GLU 102 HA -0.10 -0.02 0.58 -0.75 4.29 4.00 1pwxB1 GLU 102 HB2 -0.08 0.03 0.12 -0.04 2.09 2.12 1pwxB1 GLU 102 HB3 -0.07 0.09 0.12 -0.04 1.99 2.09 1pwxB1 GLU 102 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1pwxB1 GLU 102 HG3 -0.01 0.02 -0.25 -0.04 2.34 2.05 1pwxB1 ALA 103 H -0.17 0.23 -0.41 -0.55 8.40 7.51 1pwxB1 ALA 103 HA 0.00 0.12 0.86 -0.75 4.34 4.57 1pwxB1 ALA 103 HB3 0.18 0.03 0.16 -0.04 1.41 1.74 1pwxB1 LEU 104 H -0.18 0.18 -0.16 -0.55 8.37 7.66 1pwxB1 LEU 104 HA -0.07 0.19 0.86 -0.75 4.35 4.58 1pwxB1 LEU 104 HB2 -0.25 0.04 -0.04 -0.04 1.64 1.35 1pwxB1 LEU 104 HB3 -0.19 -0.02 -0.07 -0.04 1.64 1.33 1pwxB1 LEU 104 HG -0.21 -0.04 -0.22 -0.04 1.64 1.13 1pwxB1 LEU 104 HD13 -0.58 -0.02 -0.07 -0.04 0.93 0.22 1pwxB1 LEU 104 HD23 -0.03 0.01 -0.33 -0.04 0.89 0.49 1pwxB1 GLN 105 H -0.14 0.18 0.02 -0.55 8.47 7.98 1pwxB1 GLN 105 HA -0.05 0.25 1.12 -0.75 4.36 4.92 1pwxB1 GLN 105 HB2 -0.15 0.06 0.32 -0.04 2.15 2.33 1pwxB1 GLN 105 HB3 -0.10 -0.04 -0.04 -0.04 2.02 1.80 1pwxB1 GLN 105 HG2 -0.04 -0.00 0.03 -0.04 2.40 2.34 1pwxB1 GLN 105 HG3 -0.12 -0.00 0.01 -0.04 2.39 2.24 1pwxB1 GLN 105 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1pwxB1 GLN 105 HE22 -0.05 0.03 -0.08 -0.04 7.69 7.55 1pwxB1 ILE 106 H -0.10 0.66 0.35 -0.55 8.25 8.61 1pwxB1 ILE 106 HA -0.05 0.08 0.50 -0.75 4.18 3.95 1pwxB1 ILE 106 HB -0.07 -0.01 0.26 -0.04 1.89 2.02 1pwxB1 ILE 106 HG12 -0.11 -0.01 0.00 -0.04 1.49 1.33 1pwxB1 ILE 106 HG13 -0.16 0.02 0.02 -0.04 1.21 1.05 1pwxB1 ILE 106 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1pwxB1 ILE 106 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 1pwxB1 ARG 107 H -0.05 0.24 -0.20 -0.55 8.46 7.90 1pwxB1 ARG 107 HA -0.01 -0.03 0.35 -0.75 4.34 3.89 1pwxB1 ARG 107 HB2 -0.02 0.14 0.19 -0.04 1.90 2.17 1pwxB1 ARG 107 HB3 -0.04 0.07 -0.14 -0.04 1.80 1.64 1pwxB1 ARG 107 HG2 0.01 0.01 0.00 -0.04 1.67 1.66 1pwxB1 ARG 107 HG3 -0.04 0.01 -0.26 -0.04 1.67 1.33 1pwxB1 ARG 107 HD2 -0.05 -0.00 -0.02 -0.04 3.22 3.11 1pwxB1 ARG 107 HD3 -0.04 -0.12 0.08 -0.04 3.22 3.10 1pwxB1 PRO 108 HA -0.23 0.01 0.47 -0.51 4.44 4.18 1pwxB1 PRO 108 HB2 -1.35 0.04 -0.07 -0.04 2.28 0.86 1pwxB1 PRO 108 HB3 -0.52 0.02 0.00 -0.04 2.02 1.48 1pwxB1 PRO 108 HG2 -0.18 0.16 -0.06 -0.04 2.03 1.91 1pwxB1 PRO 108 HG3 -0.25 0.18 -0.07 -0.04 2.03 1.85 1pwxB1 PRO 108 HD2 -0.08 -0.10 -0.80 -0.04 3.68 2.66 1pwxB1 PRO 108 HD3 -0.12 0.15 -0.28 -0.04 3.65 3.36 1pwxB1 PHE 109 H 0.08 0.39 -0.36 -0.55 8.34 7.89 1pwxB1 PHE 109 HA 0.04 0.05 0.36 -0.75 4.62 4.32 1pwxB1 PHE 109 HB2 0.01 0.05 0.09 -0.04 3.15 3.25 1pwxB1 PHE 109 HB3 -0.03 0.11 0.16 -0.04 3.06 3.26 1pwxB1 PHE 109 HD2 0.01 0.02 -0.17 -0.04 7.28 7.11 1pwxB1 PHE 109 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1pwxB1 PHE 109 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1pwxB1 ALA 110 H 0.12 0.50 -0.24 -0.55 8.40 8.23 1pwxB1 ALA 110 HA 0.03 0.05 0.45 -0.75 4.34 4.12 1pwxB1 ALA 110 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 1pwxB1 LEU 111 H -0.05 0.44 0.02 -0.55 8.37 8.23 1pwxB1 LEU 111 HA -0.05 -0.07 0.27 -0.75 4.35 3.74 1pwxB1 LEU 111 HB2 -0.06 0.15 0.02 -0.04 1.64 1.70 1pwxB1 LEU 111 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 1pwxB1 LEU 111 HG -0.09 0.25 0.13 -0.04 1.64 1.89 1pwxB1 LEU 111 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 1pwxB1 LEU 111 HD23 -0.07 -0.05 0.05 -0.04 0.89 0.79 1pwxB1 VAL 112 H -0.08 0.41 -0.56 -0.55 8.24 7.46 1pwxB1 VAL 112 HA -0.01 0.05 0.49 -0.75 4.13 3.91 1pwxB1 VAL 112 HB -0.12 0.10 0.04 -0.04 2.12 2.10 1pwxB1 VAL 112 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1pwxB1 VAL 112 HG23 0.24 0.07 -0.05 -0.04 0.95 1.17 1pwxB1 ASN 113 H -0.30 0.57 0.09 -0.55 8.53 8.35 1pwxB1 ASN 113 HA -0.20 0.00 0.46 -0.75 4.76 4.26 1pwxB1 ASN 113 HB2 -0.48 -0.05 0.14 -0.04 2.88 2.44 1pwxB1 ASN 113 HB3 -0.33 0.09 0.30 -0.04 2.79 2.81 1pwxB1 ASN 113 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 1pwxB1 ASN 113 HD22 -0.06 0.01 0.08 -0.04 7.74 7.73 1pwxB1 ALA 114 H -0.09 0.48 -0.61 -0.55 8.40 7.63 1pwxB1 ALA 114 HA -0.04 0.02 0.49 -0.75 4.34 4.06 1pwxB1 ALA 114 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 1pwxB1 VAL 115 H -0.03 0.63 0.17 -0.55 8.24 8.47 1pwxB1 VAL 115 HA -0.01 0.00 0.35 -0.75 4.13 3.71 1pwxB1 VAL 115 HB 0.00 -0.06 0.12 -0.04 2.12 2.13 1pwxB1 VAL 115 HG13 0.01 0.05 -0.10 -0.04 0.97 0.89 1pwxB1 VAL 115 HG23 0.01 -0.00 0.03 -0.04 0.95 0.95 1pwxB1 ALA 116 H -0.04 0.47 -0.54 -0.55 8.40 7.74 1pwxB1 ALA 116 HA -0.01 -0.00 0.28 -0.75 4.34 3.85 1pwxB1 ALA 116 HB3 -0.04 0.07 0.04 -0.04 1.41 1.43 1pwxB1 SER 117 H -0.04 0.25 -0.12 -0.55 8.46 8.00 1pwxB1 SER 117 HA -0.11 0.04 0.38 -0.75 4.49 4.05 1pwxB1 SER 117 HB2 -0.05 0.03 0.12 -0.04 3.95 4.01 1pwxB1 SER 117 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 1pwxB1 GLN 118 H -0.04 0.22 -0.15 -0.55 8.47 7.95 1pwxB1 GLN 118 HA -0.05 0.02 0.48 -0.75 4.36 4.06 1pwxB1 GLN 118 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 1pwxB1 GLN 118 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.99 1pwxB1 GLN 118 HG2 -0.01 -0.09 0.08 -0.04 2.40 2.34 1pwxB1 GLN 118 HG3 -0.01 0.25 0.12 -0.04 2.39 2.71 1pwxB1 GLN 118 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1pwxB1 GLN 118 HE22 -0.00 -0.05 -0.03 -0.04 7.69 7.57 1pwxB1 MET 119 H -0.02 0.37 -0.14 -0.55 8.47 8.13 1pwxB1 MET 119 HA 0.01 0.21 0.67 -0.75 4.52 4.65 1pwxB1 MET 119 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.11 1pwxB1 MET 119 HB3 0.04 0.14 -0.07 -0.04 2.03 2.09 1pwxB1 MET 119 HG2 0.03 0.08 0.08 -0.04 2.63 2.78 1pwxB1 MET 119 HG3 0.01 0.09 -0.04 -0.04 2.56 2.59 1pwxB1 MET 119 HE3 0.06 0.00 -0.09 -0.04 2.10 2.03 1pwxB1 LYS 120 H -0.08 0.37 -0.07 -0.55 8.42 8.09 1pwxB1 LYS 120 HA -0.06 0.10 0.39 -0.75 4.32 3.99 1pwxB1 LYS 120 HB2 -0.46 0.04 0.10 -0.04 1.87 1.51 1pwxB1 LYS 120 HB3 -1.78 -0.09 0.04 -0.04 1.79 -0.08 1pwxB1 LYS 120 HG2 0.18 -0.07 -0.01 -0.04 1.46 1.53 1pwxB1 LYS 120 HG3 -0.07 1.05 0.25 -0.04 1.46 2.65 1pwxB1 LYS 120 HD2 0.13 -0.05 -0.07 -0.04 1.69 1.66 1pwxB1 LYS 120 HD3 0.06 -0.09 -0.20 -0.04 1.68 1.40 1pwxB1 LYS 120 HE2 -0.09 -0.15 -0.36 -0.04 2.99 2.35 1pwxB1 LYS 120 HE3 -0.28 0.10 0.01 -0.04 2.99 2.79 1pwxB1 LYS 121 H -0.14 0.49 -0.06 -0.55 8.42 8.16 1pwxB1 LYS 121 HA -0.14 -0.01 0.43 -0.75 4.32 3.85 1pwxB1 ARG 122 H -0.04 0.30 -0.16 -0.55 8.46 8.01 1pwxB1 ARG 122 HA -0.01 0.02 0.51 -0.75 4.34 4.10 1pwxB1 ARG 122 HB2 0.00 -0.05 0.13 -0.04 1.90 1.94 1pwxB1 ARG 122 HB3 -0.01 -0.07 0.13 -0.04 1.80 1.81 1pwxB1 ARG 122 HG2 -0.01 0.15 0.21 -0.04 1.67 1.97 1pwxB1 ARG 122 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.52 1pwxB1 ARG 122 HD2 0.01 -0.11 0.03 -0.04 3.22 3.11 1pwxB1 ARG 122 HD3 0.00 -0.07 0.09 -0.04 3.22 3.20 1pwxB1 LYS 123 H -0.01 0.17 -0.50 -0.55 8.42 7.52 1pwxB1 LYS 123 HA 0.08 0.04 0.38 -0.75 4.32 4.07 1pwxB1 LYS 123 HB2 0.03 0.15 0.34 -0.04 1.87 2.35 1pwxB1 LYS 123 HB3 0.05 -0.09 0.17 -0.04 1.79 1.88 1pwxB1 LYS 123 HG2 0.01 0.02 -0.58 -0.04 1.46 0.88 1pwxB1 LYS 123 HG3 0.02 -0.12 -0.08 -0.04 1.46 1.24 1pwxB1 LYS 123 HD2 0.09 0.10 0.06 -0.04 1.69 1.89 1pwxB1 LYS 123 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.60 1pwxB1 LYS 123 HE2 0.04 -0.09 0.01 -0.04 2.99 2.91 1pwxB1 LYS 123 HE3 0.06 0.06 0.03 -0.04 2.99 3.10 1pwxB1 SER 124 H 0.03 0.23 0.03 -0.55 8.46 8.21 1pwxB1 SER 124 HA 0.06 0.45 0.89 -0.75 4.49 5.13 1pwxB1 SER 124 HB2 0.07 -0.07 0.14 -0.04 3.95 4.04 1pwxB1 SER 124 HB3 0.04 0.03 -0.27 -0.04 3.93 3.70 1pwxB1 GLY 125 H 0.14 0.24 0.30 -0.55 8.43 8.56 1pwxB1 GLY 125 HA2 0.14 0.21 0.57 -0.51 4.01 4.42 1pwxB1 GLY 125 HA3 0.08 0.03 0.70 -0.51 4.01 4.31 1pwxB1 HIS 126 H 0.18 0.52 0.45 -0.55 8.41 9.02 1pwxB1 HIS 126 HA 0.02 0.24 0.93 -0.75 4.63 5.07 1pwxB1 HIS 126 HB2 0.05 -0.01 0.13 -0.04 3.26 3.39 1pwxB1 HIS 126 HB3 0.10 -0.07 -0.05 -0.04 3.20 3.14 1pwxB1 HIS 126 HD2 0.19 0.16 0.04 -0.04 6.97 7.31 1pwxB1 HIS 126 HE1 0.02 0.02 -0.03 -0.04 7.75 7.72 1pwxB1 ILE 127 H -0.02 0.67 0.25 -0.55 8.25 8.60 1pwxB1 ILE 127 HA 0.10 0.10 1.13 -0.75 4.18 4.77 1pwxB1 ILE 127 HB -0.10 0.05 0.11 -0.04 1.89 1.91 1pwxB1 ILE 127 HG12 0.06 -0.04 -0.15 -0.04 1.49 1.32 1pwxB1 ILE 127 HG13 0.01 -0.03 -0.59 -0.04 1.21 0.56 1pwxB1 ILE 127 HG23 0.11 -0.04 -0.16 -0.04 0.93 0.81 1pwxB1 ILE 127 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 1pwxB1 ILE 128 H 0.17 0.65 0.33 -0.55 8.25 8.86 1pwxB1 ILE 128 HA 0.11 0.37 1.09 -0.75 4.18 4.99 1pwxB1 ILE 128 HB 0.09 -0.03 0.11 -0.04 1.89 2.03 1pwxB1 ILE 128 HG12 0.30 0.06 -0.36 -0.04 1.49 1.46 1pwxB1 ILE 128 HG13 0.17 -0.03 -0.46 -0.04 1.21 0.84 1pwxB1 ILE 128 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.66 1pwxB1 ILE 128 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1pwxB1 PHE 129 H 0.14 0.57 0.40 -0.55 8.34 8.91 1pwxB1 PHE 129 HA 0.04 0.16 0.97 -0.75 4.62 5.04 1pwxB1 PHE 129 HB2 0.04 -0.05 0.14 -0.04 3.15 3.24 1pwxB1 PHE 129 HB3 0.05 0.05 -0.05 -0.04 3.06 3.07 1pwxB1 PHE 129 HD2 0.03 -0.04 -0.43 -0.04 7.28 6.81 1pwxB1 PHE 129 HE2 0.02 -0.00 -0.14 -0.04 7.38 7.21 1pwxB1 PHE 129 HZ -0.01 0.02 -0.18 -0.04 7.32 7.11 1pwxB1 ILE 130 H 0.14 0.57 0.13 -0.55 8.25 8.55 1pwxB1 ILE 130 HA 0.08 0.20 0.85 -0.75 4.18 4.55 1pwxB1 ILE 130 HB 0.03 -0.08 0.32 -0.04 1.89 2.13 1pwxB1 ILE 130 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.33 1pwxB1 ILE 130 HG13 0.03 -0.02 -0.26 -0.04 1.21 0.92 1pwxB1 ILE 130 HG23 -0.38 0.00 0.02 -0.04 0.93 0.53 1pwxB1 ILE 130 HD13 -0.11 -0.03 0.00 -0.04 0.88 0.71 1pwxB1 THR 131 H 0.18 0.21 -0.22 -0.55 8.28 7.91 1pwxB1 THR 131 HA 0.20 0.17 0.72 -0.75 4.39 4.73 1pwxB1 THR 131 HB 0.20 -0.10 0.08 -0.04 4.32 4.46 1pwxB1 THR 131 HG23 0.15 0.04 0.10 -0.04 1.22 1.47 1pwxB1 SER 132 H 0.29 0.25 0.17 -0.55 8.46 8.63 1pwxB1 SER 132 HA 0.29 0.18 0.49 -0.75 4.49 4.69 1pwxB1 SER 132 HB2 0.15 0.29 0.15 -0.04 3.95 4.50 1pwxB1 SER 132 HB3 0.15 -0.07 -0.10 -0.04 3.93 3.87 1pwxB1 ALA 133 H 0.18 0.62 -0.10 -0.55 8.40 8.56 1pwxB1 ALA 133 HA 0.16 0.14 0.57 -0.75 4.34 4.46 1pwxB1 ALA 133 HB3 0.19 0.08 -0.20 -0.04 1.41 1.44 1pwxB1 THR 134 H 0.03 0.04 -0.28 -0.55 8.28 7.53 1pwxB1 THR 134 HA -0.30 0.18 0.33 -0.75 4.39 3.85 1pwxB1 THR 134 HB -0.07 -0.03 -0.07 -0.04 4.32 4.10 1pwxB1 THR 134 HG23 -0.22 -0.00 0.03 -0.04 1.22 1.00 1pwxB1 PRO 135 HA -0.01 0.03 0.33 -0.51 4.44 4.28 1pwxB1 PRO 135 HB2 0.11 0.07 -0.06 -0.04 2.28 2.36 1pwxB1 PRO 135 HB3 0.08 0.01 0.00 -0.04 2.02 2.07 1pwxB1 PRO 135 HG2 0.15 0.03 -0.10 -0.04 2.03 2.08 1pwxB1 PRO 135 HG3 0.08 0.01 -0.02 -0.04 2.03 2.06 1pwxB1 PRO 135 HD2 0.13 0.34 -0.17 -0.04 3.68 3.94 1pwxB1 PRO 135 HD3 0.10 -0.04 -0.08 -0.04 3.65 3.58 1pwxB1 PHE 136 H -0.26 0.19 -0.42 -0.55 8.34 7.30 1pwxB1 PHE 136 HA -0.41 0.00 0.35 -0.75 4.62 3.82 1pwxB1 PHE 136 HB2 -1.82 -0.11 0.08 -0.04 3.15 1.26 1pwxB1 PHE 136 HB3 -0.69 0.19 0.05 -0.04 3.06 2.57 1pwxB1 PHE 136 HD2 -0.43 -0.02 0.08 -0.04 7.28 6.86 1pwxB1 PHE 136 HE2 -0.16 0.01 0.06 -0.04 7.38 7.25 1pwxB1 PHE 136 HZ -0.12 -0.02 0.03 -0.04 7.32 7.17 1pwxB1 GLY 137 H -0.21 0.31 -0.70 -0.55 8.43 7.29 1pwxB1 GLY 137 HA2 -0.33 0.11 0.55 -0.51 4.01 3.83 1pwxB1 GLY 137 HA3 -0.48 -0.07 0.27 -0.51 4.01 3.22 1pwxB1 PRO 138 HA -0.18 0.02 0.75 -0.51 4.44 4.52 1pwxB1 PRO 138 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 1pwxB1 PRO 138 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.91 1pwxB1 PRO 138 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.97 1pwxB1 PRO 138 HG3 -0.05 0.06 0.00 -0.04 2.03 2.00 1pwxB1 PRO 138 HD2 -0.10 0.03 0.15 -0.04 3.68 3.72 1pwxB1 PRO 138 HD3 -0.13 0.29 -0.04 -0.04 3.65 3.72 1pwxB1 TRP 139 H 0.07 0.04 0.17 -0.55 7.97 7.71 1pwxB1 TRP 139 HA 0.13 0.18 0.60 -0.75 4.62 4.77 1pwxB1 TRP 139 HB2 0.20 -0.08 0.00 -0.04 3.23 3.31 1pwxB1 TRP 139 HB3 0.28 -0.02 0.08 -0.04 3.23 3.53 1pwxB1 TRP 139 HD1 0.20 0.03 -0.00 -0.04 7.22 7.40 1pwxB1 TRP 139 HE1 0.44 0.04 -0.04 -0.04 10.20 10.61 1pwxB1 TRP 139 HE3 0.08 -0.07 0.01 -0.04 7.59 7.57 1pwxB1 TRP 139 HZ2 0.06 0.02 -0.03 -0.04 7.44 7.45 1pwxB1 TRP 139 HZ3 -0.10 -0.04 0.03 -0.04 7.13 6.98 1pwxB1 TRP 139 HH2 -0.27 -0.07 0.01 -0.04 7.19 6.82 1pwxB1 LYS 140 H 0.37 0.18 0.12 -0.55 8.42 8.53 1pwxB1 LYS 140 HA 0.17 0.11 0.69 -0.75 4.32 4.54 1pwxB1 LYS 140 HB2 0.12 -0.02 0.03 -0.04 1.87 1.96 1pwxB1 LYS 140 HB3 0.15 0.08 0.06 -0.04 1.79 2.04 1pwxB1 LYS 140 HG2 0.17 -0.00 0.14 -0.04 1.46 1.72 1pwxB1 LYS 140 HG3 0.14 -0.02 -0.05 -0.04 1.46 1.50 1pwxB1 LYS 140 HD2 0.09 0.05 0.02 -0.04 1.69 1.81 1pwxB1 LYS 140 HD3 0.06 0.02 0.01 -0.04 1.68 1.72 1pwxB1 LYS 140 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.95 1pwxB1 LYS 140 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.98 1pwxB1 GLU 141 H 0.14 0.16 0.15 -0.55 8.60 8.50 1pwxB1 GLU 141 HA 0.13 -0.01 0.26 -0.75 4.29 3.91 1pwxB1 GLU 141 HB2 0.36 0.52 0.51 -0.04 2.09 3.44 1pwxB1 GLU 141 HB3 0.18 -0.22 0.10 -0.04 1.99 2.01 1pwxB1 GLU 141 HG2 0.07 -0.09 -0.10 -0.04 2.34 2.19 1pwxB1 GLU 141 HG3 0.11 -0.09 -0.37 -0.04 2.34 1.95 1pwxB1 LEU 142 H 0.08 0.26 -0.22 -0.55 8.37 7.95 1pwxB1 LEU 142 HA -0.04 0.20 0.86 -0.75 4.35 4.62 1pwxB1 LEU 142 HB2 -0.89 0.08 -0.22 -0.04 1.64 0.56 1pwxB1 LEU 142 HB3 -0.10 0.05 0.07 -0.04 1.64 1.62 1pwxB1 LEU 142 HG -0.13 -0.18 0.00 -0.04 1.64 1.29 1pwxB1 LEU 142 HD13 -0.69 -0.00 -0.20 -0.04 0.93 -0.01 1pwxB1 LEU 142 HD23 -0.43 0.03 -0.01 -0.04 0.89 0.44 1pwxB1 SER 143 H 0.14 0.21 -0.18 -0.55 8.46 8.09 1pwxB1 SER 143 HA 0.03 0.15 0.49 -0.75 4.49 4.41 1pwxB1 SER 143 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 1pwxB1 SER 143 HB3 -0.08 0.06 -0.01 -0.04 3.93 3.86 1pwxB1 THR 144 H -0.13 0.15 -0.10 -0.55 8.28 7.64 1pwxB1 THR 144 HA 0.11 0.10 0.40 -0.75 4.39 4.25 1pwxB1 THR 144 HB -0.01 0.06 -0.04 -0.04 4.32 4.29 1pwxB1 THR 144 HG23 -0.81 -0.00 -0.01 -0.04 1.22 0.36 1pwxB1 TYR 145 H 0.15 0.10 -0.24 -0.55 8.29 7.75 1pwxB1 TYR 145 HA -0.06 0.11 0.37 -0.75 4.56 4.24 1pwxB1 TYR 145 HB2 0.10 0.02 -0.02 -0.04 3.06 3.12 1pwxB1 TYR 145 HB3 0.00 0.01 -0.00 -0.04 2.98 2.95 1pwxB1 TYR 145 HD2 0.14 0.01 -0.35 -0.04 7.15 6.91 1pwxB1 TYR 145 HE2 0.07 0.03 0.02 -0.04 6.85 6.93 1pwxB1 THR 146 H 0.15 0.20 -0.35 -0.55 8.28 7.74 1pwxB1 THR 146 HA 0.14 0.07 0.42 -0.75 4.39 4.26 1pwxB1 THR 146 HB 0.06 -0.00 0.12 -0.04 4.32 4.46 1pwxB1 THR 146 HG23 0.04 0.00 -0.24 -0.04 1.22 0.97 1pwxB1 SER 147 H 0.07 0.55 0.04 -0.55 8.46 8.57 1pwxB1 SER 147 HA 0.06 0.05 0.39 -0.75 4.49 4.24 1pwxB1 SER 147 HB2 0.19 -0.01 -0.03 -0.04 3.95 4.06 1pwxB1 SER 147 HB3 0.06 -0.01 0.10 -0.04 3.93 4.04 1pwxB1 ALA 148 H 0.02 0.19 -0.73 -0.55 8.40 7.34 1pwxB1 ALA 148 HA -0.11 0.00 0.34 -0.75 4.34 3.82 1pwxB1 ALA 148 HB3 -0.24 0.09 -0.07 -0.04 1.41 1.15 1pwxB1 ARG 149 H -0.10 0.38 -0.08 -0.55 8.46 8.11 1pwxB1 ARG 149 HA -0.03 0.09 0.48 -0.75 4.34 4.13 1pwxB1 ARG 149 HB2 0.03 0.04 0.17 -0.04 1.90 2.10 1pwxB1 ARG 149 HB3 0.09 -0.04 -0.00 -0.04 1.80 1.81 1pwxB1 ARG 149 HG2 -0.55 0.25 0.08 -0.04 1.67 1.40 1pwxB1 ARG 149 HG3 -0.06 -0.11 -0.05 -0.04 1.67 1.40 1pwxB1 ARG 149 HD2 0.02 -0.16 -0.23 -0.04 3.22 2.81 1pwxB1 ARG 149 HD3 -0.18 0.00 -0.06 -0.04 3.22 2.94 1pwxB1 ALA 150 H 0.06 0.64 -0.06 -0.55 8.40 8.49 1pwxB1 ALA 150 HA 0.14 0.03 0.43 -0.75 4.34 4.18 1pwxB1 ALA 150 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1pwxB1 GLY 151 H 0.03 0.38 -0.43 -0.55 8.43 7.86 1pwxB1 GLY 151 HA2 0.03 -0.01 0.36 -0.51 4.01 3.89 1pwxB1 GLY 151 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 1pwxB1 ALA 152 H 0.05 0.40 -0.17 -0.55 8.40 8.13 1pwxB1 ALA 152 HA 0.17 0.02 0.48 -0.75 4.34 4.26 1pwxB1 ALA 152 HB3 0.14 0.07 0.17 -0.04 1.41 1.75 1pwxB1 CYS 153 H 0.12 0.50 -0.12 -0.55 8.50 8.45 1pwxB1 CYS 153 HA 0.06 -0.01 0.37 -0.75 4.58 4.24 1pwxB1 CYS 153 HB2 0.12 0.12 0.16 -0.04 2.97 3.34 1pwxB1 CYS 153 HB3 0.03 -0.01 0.00 -0.04 2.97 2.96 1pwxB1 THR 154 H 0.06 0.51 -0.20 -0.55 8.28 8.10 1pwxB1 THR 154 HA -0.00 0.06 0.51 -0.75 4.39 4.21 1pwxB1 THR 154 HB 0.03 0.11 0.06 -0.04 4.32 4.49 1pwxB1 THR 154 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1pwxB1 LEU 155 H 0.07 0.37 -0.38 -0.55 8.37 7.88 1pwxB1 LEU 155 HA 0.05 0.01 0.46 -0.75 4.35 4.12 1pwxB1 LEU 155 HB2 0.16 0.15 0.24 -0.04 1.64 2.16 1pwxB1 LEU 155 HB3 0.29 0.02 0.05 -0.04 1.64 1.96 1pwxB1 LEU 155 HG 0.16 -0.02 0.02 -0.04 1.64 1.75 1pwxB1 LEU 155 HD13 0.35 -0.01 -0.02 -0.04 0.93 1.21 1pwxB1 LEU 155 HD23 0.20 -0.02 -0.01 -0.04 0.89 1.02 1pwxB1 ALA 156 H -0.06 0.48 -0.08 -0.55 8.40 8.19 1pwxB1 ALA 156 HA -0.43 0.03 0.30 -0.75 4.34 3.49 1pwxB1 ALA 156 HB3 -0.40 0.03 -0.11 -0.04 1.41 0.89 1pwxB1 ASN 157 H -0.10 0.34 -0.31 -0.55 8.53 7.91 1pwxB1 ASN 157 HA -0.14 0.09 0.45 -0.75 4.76 4.41 1pwxB1 ASN 157 HB2 -0.09 0.10 0.12 -0.04 2.88 2.97 1pwxB1 ASN 157 HB3 -0.06 -0.02 0.16 -0.04 2.79 2.83 1pwxB1 ASN 157 HD21 -0.09 -0.08 0.05 -0.04 7.03 6.87 1pwxB1 ASN 157 HD22 -0.11 0.50 0.21 -0.04 7.74 8.30 1pwxB1 ALA 158 H -0.06 0.62 -0.09 -0.55 8.40 8.32 1pwxB1 ALA 158 HA -0.06 0.02 0.56 -0.75 4.34 4.10 1pwxB1 ALA 158 HB3 -0.02 0.00 0.14 -0.04 1.41 1.49 1pwxB1 LEU 159 H -0.09 0.74 -0.20 -0.55 8.37 8.27 1pwxB1 LEU 159 HA -0.07 -0.05 0.31 -0.75 4.35 3.78 1pwxB1 LEU 159 HB2 -0.18 0.12 0.19 -0.04 1.64 1.73 1pwxB1 LEU 159 HB3 -0.15 -0.05 0.03 -0.04 1.64 1.42 1pwxB1 LEU 159 HG 0.00 0.02 0.02 -0.04 1.64 1.64 1pwxB1 LEU 159 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.64 1pwxB1 LEU 159 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.77 1pwxB1 SER 160 H -0.15 0.30 -0.87 -0.55 8.46 7.19 1pwxB1 SER 160 HA -0.21 0.12 0.75 -0.75 4.49 4.39 1pwxB1 SER 160 HB2 -0.23 -0.07 -0.04 -0.04 3.95 3.57 1pwxB1 SER 160 HB3 -0.26 0.06 0.13 -0.04 3.93 3.81 1pwxB1 LYS 161 H -0.12 0.38 0.08 -0.55 8.42 8.21 1pwxB1 LYS 161 HA -0.12 0.06 0.42 -0.75 4.32 3.93 1pwxB1 LYS 161 HB2 -0.07 0.06 0.09 -0.04 1.87 1.90 1pwxB1 LYS 161 HB3 -0.08 -0.05 0.13 -0.04 1.79 1.76 1pwxB1 LYS 161 HG2 -0.09 0.17 0.25 -0.04 1.46 1.76 1pwxB1 LYS 161 HG3 -0.06 -0.07 0.10 -0.04 1.46 1.39 1pwxB1 LYS 161 HD2 -0.08 -0.04 0.06 -0.04 1.69 1.58 1pwxB1 LYS 161 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.54 1pwxB1 LYS 161 HE2 -0.10 0.13 0.06 -0.04 2.99 3.04 1pwxB1 LYS 161 HE3 -0.07 -0.06 0.03 -0.04 2.99 2.85 1pwxB1 GLU 162 H -0.12 0.09 -0.60 -0.55 8.60 7.43 1pwxB1 GLU 162 HA -0.13 0.19 0.86 -0.75 4.29 4.45 1pwxB1 GLU 162 HB2 -0.09 -0.03 -0.00 -0.04 2.09 1.93 1pwxB1 GLU 162 HB3 -0.07 -0.02 -0.05 -0.04 1.99 1.81 1pwxB1 GLU 162 HG2 -0.09 0.02 -0.06 -0.04 2.34 2.18 1pwxB1 GLU 162 HG3 -0.10 0.11 -0.22 -0.04 2.34 2.09 1pwxB1 LEU 163 H -0.16 0.22 -0.12 -0.55 8.37 7.76 1pwxB1 LEU 163 HA -0.31 0.07 0.67 -0.75 4.35 4.02 1pwxB1 LEU 163 HB2 -0.16 0.33 0.30 -0.04 1.64 2.06 1pwxB1 LEU 163 HB3 -0.13 0.09 0.09 -0.04 1.64 1.65 1pwxB1 LEU 163 HG -0.08 -0.04 0.03 -0.04 1.64 1.51 1pwxB1 LEU 163 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1pwxB1 LEU 163 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1pwxB1 GLY 164 H -0.19 0.35 -0.25 -0.55 8.43 7.78 1pwxB1 GLY 164 HA2 -0.16 0.03 0.38 -0.51 4.01 3.75 1pwxB1 GLY 164 HA3 -0.16 0.06 0.26 -0.51 4.01 3.66 1pwxB1 GLU 165 H -0.30 0.12 -0.71 -0.55 8.60 7.17 1pwxB1 GLU 165 HA -0.15 0.05 0.40 -0.75 4.29 3.84 1pwxB1 GLU 165 HB2 -0.31 0.03 0.07 -0.04 2.09 1.83 1pwxB1 GLU 165 HB3 -0.85 0.02 0.15 -0.04 1.99 1.27 1pwxB1 GLU 165 HG2 -0.18 0.05 -0.19 -0.04 2.34 1.98 1pwxB1 GLU 165 HG3 -0.12 -0.04 -0.02 -0.04 2.34 2.12 1pwxB1 TYR 166 H -0.66 0.12 -0.08 -0.55 8.29 7.13 1pwxB1 TYR 166 HA -0.02 0.10 0.46 -0.75 4.56 4.34 1pwxB1 TYR 166 HB2 -0.04 0.03 -0.05 -0.04 3.06 2.97 1pwxB1 TYR 166 HB3 -0.02 0.22 0.25 -0.04 2.98 3.39 1pwxB1 TYR 166 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.08 1pwxB1 TYR 166 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 1pwxB1 ASN 167 H -0.05 0.15 -1.45 -0.55 8.53 6.63 1pwxB1 ASN 167 HA -0.05 -0.05 0.21 -0.75 4.76 4.12 1pwxB1 ASN 167 HB2 0.01 -0.06 0.03 -0.04 2.88 2.81 1pwxB1 ASN 167 HB3 0.03 0.44 0.03 -0.04 2.79 3.25 1pwxB1 ASN 167 HD21 0.03 -0.11 0.02 -0.04 7.03 6.93 1pwxB1 ASN 167 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74 1pwxB1 ILE 168 H -0.12 0.24 -0.14 -0.55 8.25 7.68 1pwxB1 ILE 168 HA -0.16 0.53 0.80 -0.75 4.18 4.59 1pwxB1 ILE 168 HB -0.06 -0.03 -0.05 -0.04 1.89 1.71 1pwxB1 ILE 168 HG12 0.03 -0.14 -0.36 -0.04 1.49 0.97 1pwxB1 ILE 168 HG13 0.02 0.34 -0.42 -0.04 1.21 1.10 1pwxB1 ILE 168 HG23 -0.08 -0.04 -0.36 -0.04 0.93 0.41 1pwxB1 ILE 168 HD13 0.15 -0.05 -0.57 -0.04 0.88 0.37 1pwxB1 PRO 169 HA -0.43 0.01 0.57 -0.51 4.44 4.09 1pwxB1 PRO 169 HB2 -0.21 -0.02 0.08 -0.04 2.28 2.10 1pwxB1 PRO 169 HB3 -0.22 0.03 0.20 -0.04 2.02 1.99 1pwxB1 PRO 169 HG2 -0.40 -0.01 0.12 -0.04 2.03 1.71 1pwxB1 PRO 169 HG3 -0.20 0.02 0.08 -0.04 2.03 1.89 1pwxB1 PRO 169 HD2 -1.38 0.11 0.34 -0.04 3.68 2.71 1pwxB1 PRO 169 HD3 -0.45 0.25 0.03 -0.04 3.65 3.44 1pwxB1 VAL 170 H -0.76 0.08 0.24 -0.55 8.24 7.26 1pwxB1 VAL 170 HA -0.42 0.34 1.10 -0.75 4.13 4.40 1pwxB1 VAL 170 HB -0.35 0.01 0.04 -0.04 2.12 1.78 1pwxB1 VAL 170 HG13 -0.35 -0.03 -0.03 -0.04 0.97 0.51 1pwxB1 VAL 170 HG23 -0.26 0.07 -0.28 -0.04 0.95 0.43 1pwxB1 PHE 171 H -0.10 0.62 0.37 -0.55 8.34 8.68 1pwxB1 PHE 171 HA -0.07 0.29 0.84 -0.75 4.62 4.92 1pwxB1 PHE 171 HB2 0.01 -0.08 -0.13 -0.04 3.15 2.91 1pwxB1 PHE 171 HB3 0.29 0.04 0.05 -0.04 3.06 3.41 1pwxB1 PHE 171 HD2 0.07 0.06 -0.19 -0.04 7.28 7.18 1pwxB1 PHE 171 HE2 0.04 -0.02 -0.34 -0.04 7.38 7.02 1pwxB1 PHE 171 HZ -0.02 0.05 0.02 -0.04 7.32 7.33 1pwxB1 ALA 172 H 0.18 0.50 0.30 -0.55 8.40 8.83 1pwxB1 ALA 172 HA 0.09 0.18 0.99 -0.75 4.34 4.85 1pwxB1 ALA 172 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1pwxB1 ILE 173 H 0.08 0.57 0.26 -0.55 8.25 8.61 1pwxB1 ILE 173 HA 0.09 0.22 0.97 -0.75 4.18 4.70 1pwxB1 ILE 173 HB -0.01 -0.01 0.13 -0.04 1.89 1.96 1pwxB1 ILE 173 HG12 -0.19 -0.00 -0.11 -0.04 1.49 1.15 1pwxB1 ILE 173 HG13 -0.17 0.01 -0.12 -0.04 1.21 0.89 1pwxB1 ILE 173 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.67 1pwxB1 ILE 173 HD13 -0.17 -0.02 -0.25 -0.04 0.88 0.41 1pwxB1 GLY 174 H 0.08 0.78 0.16 -0.55 8.43 8.91 1pwxB1 GLY 174 HA2 0.28 0.10 0.55 -0.51 4.01 4.43 1pwxB1 GLY 174 HA3 0.44 0.07 0.09 -0.51 4.01 4.10 1pwxB1 PRO 175 HA 0.22 0.26 0.68 -0.51 4.44 5.09 1pwxB1 PRO 175 HB2 0.40 -0.03 -0.07 -0.04 2.28 2.54 1pwxB1 PRO 175 HB3 0.16 0.05 0.02 -0.04 2.02 2.21 1pwxB1 PRO 175 HG2 -0.16 0.05 -0.07 -0.04 2.03 1.80 1pwxB1 PRO 175 HG3 0.06 0.01 -0.23 -0.04 2.03 1.83 1pwxB1 PRO 175 HD2 0.53 0.23 -0.06 -0.04 3.68 4.34 1pwxB1 PRO 175 HD3 0.20 0.51 0.02 -0.04 3.65 4.35 1pwxB1 ASN 176 H 0.11 0.61 0.15 -0.55 8.53 8.86 1pwxB1 ASN 176 HA -0.13 0.04 0.62 -0.75 4.76 4.54 1pwxB1 ASN 176 HB2 -0.02 -0.04 -0.30 -0.04 2.88 2.48 1pwxB1 ASN 176 HB3 -0.01 0.03 0.04 -0.04 2.79 2.82 1pwxB1 ASN 176 HD21 -1.02 0.06 -0.08 -0.04 7.03 5.96 1pwxB1 ASN 176 HD22 -0.33 -0.13 -0.15 -0.04 7.74 7.08 1pwxB1 TYR 177 H -0.78 0.15 0.08 -0.55 8.29 7.19 1pwxB1 TYR 177 HA -1.96 0.05 0.26 -0.75 4.56 2.15 1pwxB1 TYR 177 HB2 -0.32 0.24 -0.09 -0.04 3.06 2.86 1pwxB1 TYR 177 HB3 -0.44 -0.01 0.24 -0.04 2.98 2.73 1pwxB1 TYR 177 HD2 -0.67 0.02 -0.13 -0.04 7.15 6.33 1pwxB1 TYR 177 HE2 -0.31 0.02 -0.06 -0.04 6.85 6.46 1pwxB1 LEU 178 H 0.01 0.02 -0.30 -0.55 8.37 7.55 1pwxB1 LEU 178 HA 0.08 -0.03 0.55 -0.75 4.35 4.20 1pwxB1 LEU 178 HB2 0.13 0.04 -0.06 -0.04 1.64 1.71 1pwxB1 LEU 178 HB3 0.28 -0.07 -0.01 -0.04 1.64 1.80 1pwxB1 LEU 178 HG 0.22 0.10 -0.56 -0.04 1.64 1.36 1pwxB1 LEU 178 HD13 0.09 -0.01 -0.42 -0.04 0.93 0.54 1pwxB1 LEU 178 HD23 0.06 -0.01 -0.18 -0.04 0.89 0.72 1pwxB1 HIS 179 H 0.19 0.59 0.33 -0.55 8.41 8.98 1pwxB1 HIS 179 HA 0.14 0.17 0.44 -0.75 4.63 4.62 1pwxB1 HIS 179 HB2 0.08 0.07 0.16 -0.04 3.26 3.53 1pwxB1 HIS 179 HB3 0.09 -0.13 0.25 -0.04 3.20 3.36 1pwxB1 HIS 179 HD2 0.20 0.33 0.02 -0.04 6.97 7.47 1pwxB1 HIS 179 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 1pwxB1 SER 180 H 0.34 0.96 0.26 -0.55 8.46 9.47 1pwxB1 SER 180 HA 0.14 0.24 0.74 -0.75 4.49 4.85 1pwxB1 SER 180 HB2 0.19 -0.09 -0.10 -0.04 3.95 3.92 1pwxB1 SER 180 HB3 0.28 -0.10 -0.24 -0.04 3.93 3.84 1pwxB1 GLU 181 H -0.11 0.14 -0.10 -0.55 8.60 7.97 1pwxB1 GLU 181 HA -0.11 -0.04 0.33 -0.75 4.29 3.72 1pwxB1 GLU 181 HB2 -0.08 0.09 0.00 -0.04 2.09 2.06 1pwxB1 GLU 181 HB3 -0.11 0.03 0.12 -0.04 1.99 2.00 1pwxB1 GLU 181 HG2 -1.19 0.02 -0.07 -0.04 2.34 1.05 1pwxB1 GLU 181 HG3 -0.35 0.08 -0.41 -0.04 2.34 1.61 1pwxB1 ASP 182 H 0.01 0.14 0.23 -0.55 8.40 8.23 1pwxB1 ASP 182 HA 0.06 0.00 0.43 -0.75 4.63 4.37 1pwxB1 ASP 182 HB2 0.04 0.02 0.18 -0.04 2.71 2.91 1pwxB1 ASP 182 HB3 0.05 0.02 0.01 -0.04 2.70 2.74 1pwxB1 SER 183 H 0.08 0.50 -0.21 -0.55 8.46 8.29 1pwxB1 SER 183 HA 0.16 0.14 0.61 -0.75 4.49 4.66 1pwxB1 SER 183 HB2 0.17 0.27 0.25 -0.04 3.95 4.60 1pwxB1 SER 183 HB3 0.18 0.13 0.13 -0.04 3.93 4.32 1pwxB1 PRO 184 HA -0.06 0.18 0.50 -0.51 4.44 4.56 1pwxB1 PRO 184 HB2 -0.46 0.01 0.07 -0.04 2.28 1.86 1pwxB1 PRO 184 HB3 -0.17 0.06 0.10 -0.04 2.02 1.97 1pwxB1 PRO 184 HG2 -0.88 -0.03 0.01 -0.04 2.03 1.09 1pwxB1 PRO 184 HG3 -0.24 0.04 0.06 -0.04 2.03 1.84 1pwxB1 PRO 184 HD2 0.21 0.04 0.22 -0.04 3.68 4.11 1pwxB1 PRO 184 HD3 0.03 0.25 0.18 -0.04 3.65 4.07 1pwxB1 TYR 185 H -0.01 0.04 -0.38 -0.55 8.29 7.39 1pwxB1 TYR 185 HA -0.71 0.24 0.87 -0.75 4.56 4.21 1pwxB1 TYR 185 HB2 -0.29 -0.20 0.21 -0.04 3.06 2.75 1pwxB1 TYR 185 HB3 -1.22 0.07 0.03 -0.04 2.98 1.81 1pwxB1 TYR 185 HD2 -0.73 0.02 -0.04 -0.04 7.15 6.36 1pwxB1 TYR 185 HE2 -0.46 -0.03 -0.08 -0.04 6.85 6.23 1pwxB1 PHE 186 H 0.42 0.09 0.10 -0.55 8.34 8.40 1pwxB1 PHE 186 HA -0.09 0.25 0.54 -0.75 4.62 4.56 1pwxB1 PHE 186 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.08 1pwxB1 PHE 186 HB3 -0.40 0.05 0.13 -0.04 3.06 2.81 1pwxB1 PHE 186 HD2 -0.15 0.04 -0.01 -0.04 7.28 7.11 1pwxB1 PHE 186 HE2 -1.14 0.21 0.05 -0.04 7.38 6.47 1pwxB1 PHE 186 HZ -0.12 -0.03 0.13 -0.04 7.32 7.26 1pwxB1 TYR 187 H 0.30 0.08 -0.05 -0.55 8.29 8.07 1pwxB1 TYR 187 HA -0.09 0.31 0.93 -0.75 4.56 4.95 1pwxB1 TYR 187 HB2 -0.13 0.02 -0.14 -0.04 3.06 2.78 1pwxB1 TYR 187 HB3 -0.83 0.08 -0.06 -0.04 2.98 2.14 1pwxB1 TYR 187 HD2 -1.60 0.03 -0.07 -0.04 7.15 5.47 1pwxB1 TYR 187 HE2 -0.62 0.02 -0.00 -0.04 6.85 6.20 1pwxB1 PRO 188 HA 0.31 0.04 0.44 -0.51 4.44 4.72 1pwxB1 PRO 188 HB2 0.19 -0.14 0.01 -0.04 2.28 2.29 1pwxB1 PRO 188 HB3 0.16 0.32 -0.17 -0.04 2.02 2.29 1pwxB1 PRO 188 HG2 0.34 0.15 -0.05 -0.04 2.03 2.43 1pwxB1 PRO 188 HG3 0.15 0.01 0.03 -0.04 2.03 2.18 1pwxB1 PRO 188 HD2 0.72 0.14 0.10 -0.04 3.68 4.60 1pwxB1 PRO 188 HD3 0.21 0.13 -0.27 -0.04 3.65 3.68 1pwxB1 THR 189 H 0.29 0.32 0.10 -0.55 8.28 8.44 1pwxB1 THR 189 HA 0.36 0.07 0.31 -0.75 4.39 4.38 1pwxB1 THR 189 HB 0.17 0.01 0.05 -0.04 4.32 4.50 1pwxB1 THR 189 HG23 0.13 0.00 -0.12 -0.04 1.22 1.20 1pwxB1 GLU 190 H 0.13 0.18 -0.17 -0.55 8.60 8.19 1pwxB1 GLU 190 HA -0.02 -0.01 0.82 -0.75 4.29 4.33 1pwxB1 GLU 190 HB2 -0.06 0.02 0.05 -0.04 2.09 2.06 1pwxB1 GLU 190 HB3 0.01 0.00 -0.00 -0.04 1.99 1.96 1pwxB1 GLU 190 HG2 0.01 0.01 0.02 -0.04 2.34 2.35 1pwxB1 GLU 190 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 1pwxB1 PRO 191 HA -0.18 0.02 0.49 -0.51 4.44 4.26 1pwxB1 PRO 191 HB2 -0.64 -0.08 0.11 -0.04 2.28 1.63 1pwxB1 PRO 191 HB3 -0.43 0.08 0.11 -0.04 2.02 1.74 1pwxB1 PRO 191 HG2 -1.79 0.05 0.01 -0.04 2.03 0.26 1pwxB1 PRO 191 HG3 -1.15 0.07 0.07 -0.04 2.03 0.98 1pwxB1 PRO 191 HD2 -0.83 0.15 0.36 -0.04 3.68 3.31 1pwxB1 PRO 191 HD3 -0.40 0.15 0.14 -0.04 3.65 3.49 1pwxB1 TRP 192 H -0.46 0.26 -0.26 -0.55 7.97 6.96 1pwxB1 TRP 192 HA 0.29 -0.06 0.21 -0.75 4.62 4.30 1pwxB1 TRP 192 HB2 0.17 0.65 -0.10 -0.04 3.23 3.92 1pwxB1 TRP 192 HB3 0.20 -0.06 -0.09 -0.04 3.23 3.24 1pwxB1 TRP 192 HD1 0.19 0.12 -0.07 -0.04 7.22 7.42 1pwxB1 TRP 192 HE1 -0.01 0.14 0.15 -0.04 10.20 10.44 1pwxB1 TRP 192 HE3 0.37 0.05 0.01 -0.04 7.59 7.97 1pwxB1 TRP 192 HZ2 -0.07 0.03 0.05 -0.04 7.44 7.41 1pwxB1 TRP 192 HZ3 0.42 0.03 0.03 -0.04 7.13 7.56 1pwxB1 TRP 192 HH2 -0.06 -0.00 0.01 -0.04 7.19 7.10 1pwxB1 LYS 193 H 0.14 0.26 -0.33 -0.55 8.42 7.93 1pwxB1 LYS 193 HA 0.11 0.17 0.95 -0.75 4.32 4.79 1pwxB1 LYS 193 HB2 0.08 -0.00 0.05 -0.04 1.87 1.95 1pwxB1 LYS 193 HB3 0.04 -0.02 0.05 -0.04 1.79 1.81 1pwxB1 LYS 193 HG2 -0.02 0.10 -0.17 -0.04 1.46 1.33 1pwxB1 LYS 193 HG3 -0.03 -0.01 -0.21 -0.04 1.46 1.18 1pwxB1 LYS 193 HD2 -0.72 -0.05 -0.06 -0.04 1.69 0.83 1pwxB1 LYS 193 HD3 -0.08 -0.07 -0.03 -0.04 1.68 1.47 1pwxB1 LYS 193 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1pwxB1 LYS 193 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 1pwxB1 THR 194 H 0.03 0.05 0.20 -0.55 8.28 8.00 1pwxB1 THR 194 HA 0.01 0.15 0.69 -0.75 4.39 4.49 1pwxB1 THR 194 HB -0.02 0.00 0.05 -0.04 4.32 4.31 1pwxB1 THR 194 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1pwxB1 ASN 195 H -0.10 0.49 0.24 -0.55 8.53 8.62 1pwxB1 ASN 195 HA -0.07 0.20 0.62 -0.75 4.76 4.76 1pwxB1 ASN 195 HB2 -0.29 -0.03 0.17 -0.04 2.88 2.69 1pwxB1 ASN 195 HB3 -0.27 -0.17 0.05 -0.04 2.79 2.36 1pwxB1 ASN 195 HD21 -0.10 0.09 0.03 -0.04 7.03 7.01 1pwxB1 ASN 195 HD22 -0.22 -0.05 0.01 -0.04 7.74 7.44 1pwxB1 PRO 196 HA 0.03 0.16 0.43 -0.51 4.44 4.55 1pwxB1 PRO 196 HB2 0.01 -0.01 0.04 -0.04 2.28 2.27 1pwxB1 PRO 196 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1pwxB1 PRO 196 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1pwxB1 PRO 196 HG3 0.00 0.14 0.09 -0.04 2.03 2.21 1pwxB1 PRO 196 HD2 -0.03 0.03 0.25 -0.04 3.68 3.88 1pwxB1 PRO 196 HD3 -0.03 0.34 0.37 -0.04 3.65 4.28 1pwxB1 GLU 197 H 0.02 0.09 -0.16 -0.55 8.60 8.00 1pwxB1 GLU 197 HA 0.06 0.19 0.56 -0.75 4.29 4.35 1pwxB1 GLU 197 HB2 0.07 -0.06 0.07 -0.04 2.09 2.13 1pwxB1 GLU 197 HB3 0.06 0.06 -0.03 -0.04 1.99 2.03 1pwxB1 GLU 197 HG2 0.02 0.06 -0.00 -0.04 2.34 2.38 1pwxB1 GLU 197 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.28 1pwxB1 HIS 198 H 0.17 0.07 -0.22 -0.55 8.41 7.89 1pwxB1 HIS 198 HA 0.15 0.08 0.38 -0.75 4.63 4.49 1pwxB1 HIS 198 HB2 -0.11 0.05 -0.13 -0.04 3.26 3.03 1pwxB1 HIS 198 HB3 0.07 0.09 -0.18 -0.04 3.20 3.14 1pwxB1 HIS 198 HD2 -0.20 -0.12 -0.09 -0.04 6.97 6.52 1pwxB1 HIS 198 HE1 -0.78 0.05 0.03 -0.04 7.75 7.01 1pwxB1 VAL 199 H 0.17 0.41 -0.25 -0.55 8.24 8.02 1pwxB1 VAL 199 HA 0.19 0.15 0.45 -0.75 4.13 4.17 1pwxB1 VAL 199 HB 0.08 -0.02 0.01 -0.04 2.12 2.15 1pwxB1 VAL 199 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 1pwxB1 VAL 199 HG23 0.10 0.04 -0.13 -0.04 0.95 0.92 1pwxB1 ALA 200 H 0.11 0.24 -0.44 -0.55 8.40 7.77 1pwxB1 ALA 200 HA 0.05 0.09 0.48 -0.75 4.34 4.21 1pwxB1 ALA 200 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 1pwxB1 HIS 201 H 0.22 0.22 -0.45 -0.55 8.41 7.86 1pwxB1 HIS 201 HA 0.05 0.05 0.46 -0.75 4.63 4.44 1pwxB1 HIS 201 HB2 0.06 -0.00 0.08 -0.04 3.26 3.36 1pwxB1 HIS 201 HB3 0.15 0.08 0.24 -0.04 3.20 3.63 1pwxB1 HIS 201 HD2 0.70 0.02 -0.01 -0.04 6.97 7.63 1pwxB1 HIS 201 HE1 0.30 0.00 -0.05 -0.04 7.75 7.95 1pwxB1 VAL 202 H 0.15 0.63 -0.05 -0.55 8.24 8.42 1pwxB1 VAL 202 HA -0.60 -0.04 0.33 -0.75 4.13 3.06 1pwxB1 VAL 202 HB 0.08 0.12 0.14 -0.04 2.12 2.42 1pwxB1 VAL 202 HG13 -0.11 0.01 -0.40 -0.04 0.97 0.43 1pwxB1 VAL 202 HG23 0.17 0.00 0.04 -0.04 0.95 1.13 1pwxB1 LYS 203 H -0.02 0.36 -0.46 -0.55 8.42 7.74 1pwxB1 LYS 203 HA -0.05 -0.03 0.39 -0.75 4.32 3.88 1pwxB1 LYS 204 H -0.05 0.26 -0.37 -0.55 8.42 7.70 1pwxB1 LYS 204 HA -0.02 0.06 0.49 -0.75 4.32 4.10 1pwxB1 LYS 204 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1pwxB1 LYS 204 HB3 0.01 0.08 0.20 -0.04 1.79 2.04 1pwxB1 LYS 204 HG2 0.03 -0.00 -0.20 -0.04 1.46 1.25 1pwxB1 LYS 204 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1pwxB1 LYS 204 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.68 1pwxB1 LYS 204 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.68 1pwxB1 LYS 204 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.95 1pwxB1 LYS 204 HE3 0.04 0.01 -0.02 -0.04 2.99 2.97 1pwxB1 VAL 205 H -0.21 0.38 -0.13 -0.55 8.24 7.72 1pwxB1 VAL 205 HA -0.01 0.16 0.75 -0.75 4.13 4.28 1pwxB1 VAL 205 HB 0.28 -0.12 0.02 -0.04 2.12 2.25 1pwxB1 VAL 205 HG13 0.10 0.01 -0.05 -0.04 0.97 0.99 1pwxB1 VAL 205 HG23 -0.82 0.07 -0.06 -0.04 0.95 0.10 1pwxB1 THR 206 H -0.19 0.56 -0.01 -0.55 8.28 8.10 1pwxB1 THR 206 HA 0.04 0.01 0.83 -0.75 4.39 4.51 1pwxB1 THR 206 HB -0.03 0.17 0.19 -0.04 4.32 4.61 1pwxB1 THR 206 HG23 -0.24 -0.01 -0.02 -0.04 1.22 0.91 1pwxB1 ALA 207 H 0.01 -0.06 0.21 -0.55 8.40 8.02 1pwxB1 ALA 207 HA -0.02 0.13 0.34 -0.75 4.34 4.04 1pwxB1 ALA 207 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 1pwxB1 LEU 208 H 0.01 0.42 -0.10 -0.55 8.37 8.15 1pwxB1 LEU 208 HA 0.00 0.03 0.37 -0.75 4.35 4.00 1pwxB1 LEU 208 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1pwxB1 LEU 208 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 1pwxB1 LEU 208 HG 0.03 -0.06 -0.10 -0.04 1.64 1.46 1pwxB1 LEU 208 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1pwxB1 LEU 208 HD23 0.01 0.01 -0.03 -0.04 0.89 0.85 1pwxB1 GLN 209 H -0.03 0.36 -0.61 -0.55 8.47 7.64 1pwxB1 GLN 209 HA -0.05 0.22 0.41 -0.75 4.36 4.19 1pwxB1 GLN 209 HB2 -0.01 0.10 0.20 -0.04 2.15 2.40 1pwxB1 GLN 209 HB3 -0.02 -0.16 0.27 -0.04 2.02 2.08 1pwxB1 GLN 209 HG2 -0.02 0.37 0.12 -0.04 2.40 2.83 1pwxB1 GLN 209 HG3 -0.02 0.26 -0.25 -0.04 2.39 2.34 1pwxB1 GLN 209 HE21 -0.01 -0.12 0.00 -0.04 6.97 6.81 1pwxB1 GLN 209 HE22 -0.01 0.12 0.01 -0.04 7.69 7.76 1pwxB1 ARG 210 H -0.05 0.19 -0.08 -0.55 8.46 7.97 1pwxB1 ARG 210 HA -0.02 0.10 0.49 -0.75 4.34 4.15 1pwxB1 ARG 210 HB2 0.00 -0.12 0.13 -0.04 1.90 1.87 1pwxB1 ARG 210 HB3 -0.00 0.15 -0.16 -0.04 1.80 1.75 1pwxB1 ARG 210 HG2 -0.00 -0.02 -0.38 -0.04 1.67 1.23 1pwxB1 ARG 210 HG3 0.00 0.05 -0.32 -0.04 1.67 1.37 1pwxB1 ARG 210 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 1pwxB1 ARG 210 HD3 0.01 0.05 -0.09 -0.04 3.22 3.15 1pwxB1 LEU 211 H -0.01 0.10 0.14 -0.55 8.37 8.04 1pwxB1 LEU 211 HA -0.04 0.21 0.75 -0.75 4.35 4.51 1pwxB1 LEU 211 HB2 -0.05 -0.06 0.08 -0.04 1.64 1.58 1pwxB1 LEU 211 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 1pwxB1 LEU 211 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 1pwxB1 LEU 211 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1pwxB1 LEU 211 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.74 1pwxB1 GLY 212 H 0.03 0.61 0.40 -0.55 8.43 8.92 1pwxB1 GLY 212 HA2 0.05 0.15 0.66 -0.51 4.01 4.37 1pwxB1 GLY 212 HA3 0.06 0.03 0.28 -0.51 4.01 3.87 1pwxB1 THR 213 H 0.06 0.14 0.18 -0.55 8.28 8.11 1pwxB1 THR 213 HA 0.12 0.32 1.02 -0.75 4.39 5.09 1pwxB1 THR 213 HB 0.07 -0.02 0.13 -0.04 4.32 4.45 1pwxB1 THR 213 HG23 0.07 0.07 -0.05 -0.04 1.22 1.27 1pwxB1 GLN 214 H 0.05 0.25 0.17 -0.55 8.47 8.39 1pwxB1 GLN 214 HA 0.01 0.11 0.44 -0.75 4.36 4.17 1pwxB1 GLN 214 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 1pwxB1 GLN 214 HB3 -0.00 -0.09 -0.01 -0.04 2.02 1.88 1pwxB1 GLN 214 HG2 0.01 0.20 0.07 -0.04 2.40 2.64 1pwxB1 GLN 214 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.32 1pwxB1 GLN 214 HE21 0.06 0.28 0.38 -0.04 6.97 7.65 1pwxB1 GLN 214 HE22 0.08 0.25 0.05 -0.04 7.69 8.03 1pwxB1 LYS 215 H 0.02 0.09 -0.10 -0.55 8.42 7.88 1pwxB1 LYS 215 HA -0.00 0.16 0.34 -0.75 4.32 4.06 1pwxB1 GLU 216 H 0.02 0.02 -0.42 -0.55 8.60 7.67 1pwxB1 GLU 216 HA -0.01 0.12 0.37 -0.75 4.29 4.02 1pwxB1 GLU 216 HB2 0.03 -0.06 0.16 -0.04 2.09 2.17 1pwxB1 GLU 216 HB3 0.02 0.05 -0.08 -0.04 1.99 1.93 1pwxB1 GLU 216 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 1pwxB1 GLU 216 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1pwxB1 LEU 217 H -0.00 0.35 -0.11 -0.55 8.37 8.06 1pwxB1 LEU 217 HA -0.04 0.04 0.40 -0.75 4.35 3.99 1pwxB1 LEU 217 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.64 1pwxB1 LEU 217 HB3 -0.03 0.03 0.07 -0.04 1.64 1.67 1pwxB1 LEU 217 HG -0.11 0.01 -0.05 -0.04 1.64 1.45 1pwxB1 LEU 217 HD13 -0.08 -0.01 -0.31 -0.04 0.93 0.49 1pwxB1 LEU 217 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1pwxB1 GLY 218 H -0.03 0.71 -0.20 -0.55 8.43 8.37 1pwxB1 GLY 218 HA2 -0.05 -0.06 0.22 -0.51 4.01 3.61 1pwxB1 GLY 218 HA3 -0.03 0.22 0.19 -0.51 4.01 3.88 1pwxB1 GLU 219 H -0.03 0.51 -0.30 -0.55 8.60 8.23 1pwxB1 GLU 219 HA -0.02 0.06 0.37 -0.75 4.29 3.94 1pwxB1 GLU 219 HB2 -0.04 0.09 0.10 -0.04 2.09 2.19 1pwxB1 GLU 219 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.87 1pwxB1 GLU 219 HG2 -0.02 0.65 0.15 -0.04 2.34 3.09 1pwxB1 GLU 219 HG3 -0.02 -0.10 -0.03 -0.04 2.34 2.14 1pwxB1 LEU 220 H -0.06 0.36 -0.27 -0.55 8.37 7.86 1pwxB1 LEU 220 HA -0.04 0.05 0.40 -0.75 4.35 4.01 1pwxB1 LEU 220 HB2 -0.11 0.01 0.06 -0.04 1.64 1.55 1pwxB1 LEU 220 HB3 -0.14 0.09 0.11 -0.04 1.64 1.66 1pwxB1 LEU 220 HG -0.47 -0.01 -0.32 -0.04 1.64 0.79 1pwxB1 LEU 220 HD13 -0.26 -0.00 -0.03 -0.04 0.93 0.59 1pwxB1 LEU 220 HD23 -0.51 -0.02 -0.11 -0.04 0.89 0.21 1pwxB1 VAL 221 H -0.10 0.56 -0.07 -0.55 8.24 8.08 1pwxB1 VAL 221 HA -0.16 0.01 0.35 -0.75 4.13 3.58 1pwxB1 VAL 221 HB -0.08 0.10 0.03 -0.04 2.12 2.13 1pwxB1 VAL 221 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.71 1pwxB1 VAL 221 HG23 -0.09 0.05 -0.05 -0.04 0.95 0.81 1pwxB1 ALA 222 H -0.06 0.53 -0.27 -0.55 8.40 8.05 1pwxB1 ALA 222 HA -0.13 0.06 0.23 -0.75 4.34 3.75 1pwxB1 ALA 222 HB3 -0.04 0.03 -0.04 -0.04 1.41 1.32 1pwxB1 PHE 223 H 0.07 0.33 -0.42 -0.55 8.34 7.78 1pwxB1 PHE 223 HA -0.06 0.05 0.39 -0.75 4.62 4.24 1pwxB1 PHE 223 HB2 -0.08 0.05 0.06 -0.04 3.15 3.14 1pwxB1 PHE 223 HB3 -0.14 0.07 0.14 -0.04 3.06 3.09 1pwxB1 PHE 223 HD2 -0.10 0.03 -0.08 -0.04 7.28 7.09 1pwxB1 PHE 223 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.24 1pwxB1 PHE 223 HZ 0.01 0.02 -0.13 -0.04 7.32 7.17 1pwxB1 LEU 224 H -0.15 0.61 -0.12 -0.55 8.37 8.15 1pwxB1 LEU 224 HA -0.49 0.02 0.47 -0.75 4.35 3.59 1pwxB1 LEU 224 HB2 -0.29 0.06 0.08 -0.04 1.64 1.44 1pwxB1 LEU 224 HB3 -0.70 -0.05 -0.06 -0.04 1.64 0.79 1pwxB1 LEU 224 HG -0.40 0.26 0.01 -0.04 1.64 1.47 1pwxB1 LEU 224 HD13 -0.89 -0.05 -0.18 -0.04 0.93 -0.23 1pwxB1 LEU 224 HD23 -0.91 -0.02 -0.09 -0.04 0.89 -0.16 1pwxB1 ALA 225 H -0.14 0.68 -0.26 -0.55 8.40 8.13 1pwxB1 ALA 225 HA -0.22 0.04 0.43 -0.75 4.34 3.84 1pwxB1 ALA 225 HB3 -0.11 -0.03 0.02 -0.04 1.41 1.26 1pwxB1 SER 226 H -0.23 0.13 -0.94 -0.55 8.46 6.87 1pwxB1 SER 226 HA -0.10 0.29 0.99 -0.75 4.49 4.91 1pwxB1 SER 226 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.98 1pwxB1 SER 226 HB3 -0.04 0.35 0.01 -0.04 3.93 4.21 1pwxB1 GLY 227 H -0.17 0.28 -0.10 -0.55 8.43 7.89 1pwxB1 GLY 227 HA2 0.16 -0.00 0.30 -0.51 4.01 3.96 1pwxB1 GLY 227 HA3 0.02 0.18 0.44 -0.51 4.01 4.13 1pwxB1 SER 228 H -0.19 0.12 -0.56 -0.55 8.46 7.28 1pwxB1 SER 228 HA -0.03 0.10 0.38 -0.75 4.49 4.18 1pwxB1 SER 228 HB2 -0.42 0.06 0.02 -0.04 3.95 3.58 1pwxB1 SER 228 HB3 0.07 -0.04 0.03 -0.04 3.93 3.95 1pwxB1 CYS 229 H -0.26 0.11 -0.43 -0.55 8.50 7.36 1pwxB1 CYS 229 HA 0.03 0.13 0.59 -0.75 4.58 4.57 1pwxB1 CYS 229 HB2 0.02 0.07 -0.28 -0.04 2.97 2.74 1pwxB1 CYS 229 HB3 -0.26 0.01 0.07 -0.04 2.97 2.74 1pwxB1 ASP 230 H 0.08 0.36 -0.04 -0.55 8.40 8.24 1pwxB1 ASP 230 HA 0.25 0.14 0.56 -0.75 4.63 4.82 1pwxB1 ASP 230 HB2 0.10 0.05 0.10 -0.04 2.71 2.92 1pwxB1 ASP 230 HB3 0.05 0.03 0.10 -0.04 2.70 2.84 1pwxB1 TYR 231 H 0.23 0.10 -0.21 -0.55 8.29 7.85 1pwxB1 TYR 231 HA 0.01 0.13 0.38 -0.75 4.56 4.33 1pwxB1 TYR 231 HB2 0.03 -0.02 0.08 -0.04 3.06 3.11 1pwxB1 TYR 231 HB3 0.04 0.02 -0.04 -0.04 2.98 2.96 1pwxB1 TYR 231 HD2 0.00 -0.00 0.01 -0.04 7.15 7.12 1pwxB1 TYR 231 HE2 -0.01 0.00 0.02 -0.04 6.85 6.82 1pwxB1 LEU 232 H 0.23 0.18 -0.96 -0.55 8.37 7.28 1pwxB1 LEU 232 HA 0.12 0.10 0.53 -0.75 4.35 4.34 1pwxB1 LEU 232 HB2 0.25 0.29 0.03 -0.04 1.64 2.16 1pwxB1 LEU 232 HB3 0.43 -0.07 -0.08 -0.04 1.64 1.88 1pwxB1 LEU 232 HG 0.18 -0.02 -0.06 -0.04 1.64 1.69 1pwxB1 LEU 232 HD13 0.26 0.00 -0.04 -0.04 0.93 1.12 1pwxB1 LEU 232 HD23 0.10 -0.01 0.01 -0.04 0.89 0.94 1pwxB1 THR 233 H 0.06 0.37 -0.11 -0.55 8.28 8.05 1pwxB1 THR 233 HA -0.65 -0.02 0.37 -0.75 4.39 3.34 1pwxB1 THR 233 HB -0.30 0.15 0.25 -0.04 4.32 4.38 1pwxB1 THR 233 HG23 -0.23 0.01 -0.05 -0.04 1.22 0.91 1pwxB1 GLY 234 H -0.37 0.88 0.43 -0.55 8.43 8.82 1pwxB1 GLY 234 HA2 -0.19 0.02 0.42 -0.51 4.01 3.76 1pwxB1 GLY 234 HA3 -0.15 0.11 0.79 -0.51 4.01 4.24 1pwxB1 GLN 235 H 0.04 0.29 -0.09 -0.55 8.47 8.16 1pwxB1 GLN 235 HA -0.20 0.03 0.41 -0.75 4.36 3.84 1pwxB1 GLN 235 HB2 -0.08 0.31 0.12 -0.04 2.15 2.47 1pwxB1 GLN 235 HB3 0.13 -0.11 0.04 -0.04 2.02 2.04 1pwxB1 GLN 235 HG2 -1.61 -0.05 -0.11 -0.04 2.40 0.58 1pwxB1 GLN 235 HG3 -1.00 -0.07 -0.35 -0.04 2.39 0.93 1pwxB1 GLN 235 HE21 -0.26 -0.00 0.01 -0.04 6.97 6.67 1pwxB1 GLN 235 HE22 -0.50 0.08 -0.04 -0.04 7.69 7.19 1pwxB1 VAL 236 H -0.41 0.21 0.14 -0.55 8.24 7.63 1pwxB1 VAL 236 HA -0.30 0.15 1.00 -0.75 4.13 4.23 1pwxB1 VAL 236 HB -0.65 -0.03 0.21 -0.04 2.12 1.61 1pwxB1 VAL 236 HG13 -0.88 -0.02 -0.03 -0.04 0.97 0.01 1pwxB1 VAL 236 HG23 -0.19 0.03 -0.02 -0.04 0.95 0.73 1pwxB1 PHE 237 H 0.01 0.51 0.19 -0.55 8.34 8.49 1pwxB1 PHE 237 HA -0.30 0.07 0.58 -0.75 4.62 4.22 1pwxB1 PHE 237 HB2 -0.13 -0.03 0.11 -0.04 3.15 3.06 1pwxB1 PHE 237 HB3 -0.08 -0.03 -0.11 -0.04 3.06 2.80 1pwxB1 PHE 237 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.05 1pwxB1 PHE 237 HE2 -0.05 0.03 -0.10 -0.04 7.38 7.22 1pwxB1 PHE 237 HZ -0.14 0.05 -0.08 -0.04 7.32 7.11 1pwxB1 TRP 238 H 0.02 0.22 0.15 -0.55 7.97 7.81 1pwxB1 TRP 238 HA 0.09 0.21 0.85 -0.75 4.62 5.02 1pwxB1 TRP 238 HB2 -0.04 -0.01 0.23 -0.04 3.23 3.37 1pwxB1 TRP 238 HB3 0.09 0.03 0.07 -0.04 3.23 3.38 1pwxB1 TRP 238 HD1 -0.42 -0.01 0.06 -0.04 7.22 6.81 1pwxB1 TRP 238 HE1 -0.41 -0.00 0.02 -0.04 10.20 9.77 1pwxB1 TRP 238 HE3 0.09 0.10 0.03 -0.04 7.59 7.77 1pwxB1 TRP 238 HZ2 -0.08 0.01 -0.04 -0.04 7.44 7.29 1pwxB1 TRP 238 HZ3 0.09 0.10 -0.09 -0.04 7.13 7.19 1pwxB1 TRP 238 HH2 0.04 -0.03 -0.03 -0.04 7.19 7.12 1pwxB1 LEU 239 H 0.32 0.45 -0.08 -0.55 8.37 8.51 1pwxB1 LEU 239 HA 0.18 0.13 0.74 -0.75 4.35 4.65 1pwxB1 LEU 239 HB2 0.15 0.03 -0.12 -0.04 1.64 1.66 1pwxB1 LEU 239 HB3 0.12 -0.08 0.15 -0.04 1.64 1.80 1pwxB1 LEU 239 HG 0.09 0.05 -0.14 -0.04 1.64 1.60 1pwxB1 LEU 239 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 1pwxB1 LEU 239 HD23 0.08 0.00 -0.06 -0.04 0.89 0.86 1pwxB1 ALA 240 H 0.23 0.31 -0.17 -0.55 8.40 8.22 1pwxB1 ALA 240 HA 0.14 0.41 1.02 -0.75 4.34 5.15 1pwxB1 ALA 240 HB3 0.26 0.04 -0.06 -0.04 1.41 1.62 1pwxB1 GLY 241 H 0.12 0.08 -0.02 -0.55 8.43 8.06 1pwxB1 GLY 241 HA2 0.08 0.05 0.32 -0.51 4.01 3.95 1pwxB1 GLY 241 HA3 0.06 0.10 0.29 -0.51 4.01 3.95 1pwxB1 GLY 242 H 0.13 0.15 -0.17 -0.55 8.43 7.99 1pwxB1 GLY 242 HA2 0.06 0.09 0.35 -0.51 4.01 3.99 1pwxB1 GLY 242 HA3 0.04 -0.20 0.98 -0.51 4.01 4.32 1pwxB1 PHE 243 H 0.21 0.49 -0.23 -0.55 8.34 8.26 1pwxB1 PHE 243 HA -0.06 0.07 0.49 -0.75 4.62 4.37 1pwxB1 PHE 243 HB2 0.01 0.04 0.06 -0.04 3.15 3.22 1pwxB1 PHE 243 HB3 0.07 -0.07 0.07 -0.04 3.06 3.10 1pwxB1 PHE 243 HD2 -0.02 0.03 -0.20 -0.04 7.28 7.05 1pwxB1 PHE 243 HE2 0.00 0.03 -0.07 -0.04 7.38 7.31 1pwxB1 PHE 243 HZ -0.68 0.02 -0.05 -0.04 7.32 6.57 1pwxB1 PRO 244 HA -1.48 0.01 0.47 -0.51 4.44 2.93 1pwxB1 PRO 244 HB2 -0.90 0.06 -0.06 -0.04 2.28 1.34 1pwxB1 PRO 244 HB3 -2.12 -0.02 0.02 -0.04 2.02 -0.14 1pwxB1 PRO 244 HG2 -0.75 0.00 0.15 -0.04 2.03 1.39 1pwxB1 PRO 244 HG3 -0.97 0.12 0.01 -0.04 2.03 1.15 1pwxB1 PRO 244 HD2 -1.14 0.09 0.37 -0.04 3.68 2.96 1pwxB1 PRO 244 HD3 -0.86 0.02 -0.12 -0.04 3.65 2.65 1pwxB1 MET 245 H -0.25 0.31 0.23 -0.55 8.47 8.22 1pwxB1 MET 245 HA -0.14 0.06 0.64 -0.75 4.52 4.32 1pwxB1 MET 245 HB2 -0.05 -0.05 0.22 -0.04 2.15 2.23 1pwxB1 MET 245 HB3 -0.06 0.05 -0.02 -0.04 2.03 1.96 1pwxB1 MET 245 HG2 -0.04 0.04 -0.41 -0.04 2.63 2.19 1pwxB1 MET 245 HG3 -0.04 0.11 -0.63 -0.04 2.56 1.96 1pwxB1 MET 245 HE3 -0.04 0.03 -0.03 -0.04 2.10 2.01 1pwxB1 ILE 246 H -0.11 0.13 0.18 -0.55 8.25 7.90 1pwxB1 ILE 246 HA -0.08 0.10 0.76 -0.75 4.18 4.21 1pwxB1 ILE 246 HB -0.11 0.01 0.11 -0.04 1.89 1.86 1pwxB1 ILE 246 HG12 -0.12 -0.01 -0.00 -0.04 1.49 1.32 1pwxB1 ILE 246 HG13 -0.09 -0.06 0.03 -0.04 1.21 1.05 1pwxB1 ILE 246 HG23 -0.06 -0.03 -0.17 -0.04 0.93 0.64 1pwxB1 ILE 246 HD13 -0.24 0.09 -0.33 -0.04 0.88 0.36 1pwxB1 GLU 247 H -0.01 0.09 0.13 -0.55 8.60 8.26 1pwxB1 GLU 247 HA 0.01 0.09 0.52 -0.75 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