============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 6 1.000 50.407 126.729 27.736 -99.200 -91.000 TYR 9 0.840 38.218 122.626 37.194 -99.200 -91.000 PHE 13 1.000 29.861 113.874 30.113 -99.200 -91.000 HIS 27 0.900 20.147 112.213 0.841 -99.200 -91.000 TYR 35 0.840 34.472 108.482 9.560 -99.200 -91.000 PHE 47 1.000 20.529 121.172 26.218 -99.200 -91.000 TYR 57 0.840 44.251 123.343 27.845 -99.200 -91.000 TYR 67 0.840 40.771 136.270 38.895 -99.200 -91.000 HIS 69 0.900 30.540 139.484 40.899 -99.200 -91.000 TRP 102 1.040 27.027 140.776 18.759 -99.200 -91.000 TRP6 102 1.020 28.670 139.130 19.179 -99.200 -91.000 TYR 113 0.840 17.359 135.823 17.977 -99.200 -91.000 PHE 136 1.000 29.135 139.805 13.940 -99.200 -91.000 PHE 144 1.000 34.545 141.532 28.294 -99.200 -91.000 HIS 156 0.900 31.088 143.020 43.696 -99.200 -91.000 TYR 159 0.840 39.614 135.046 34.491 -99.200 -91.000 HIS 168 0.900 41.740 133.977 28.593 -99.200 -91.000 TYR 170 0.840 46.746 130.967 29.531 -99.200 -91.000 PHE 175 1.000 37.653 123.538 19.643 -99.200 -91.000 PHE 178 1.000 38.500 118.920 17.086 -99.200 -91.000 PHE 193 1.000 38.781 111.278 10.811 -99.200 -91.000 TYR 216 0.840 49.951 116.101 15.684 -99.200 -91.000 PHE 229 1.000 27.372 138.728 4.137 -99.200 -91.000 HIS 253 0.900 52.909 127.155 9.372 -99.200 -91.000 PHE 255 1.000 49.168 128.380 11.727 -99.200 -91.000 PHE 258 1.000 41.740 130.858 8.374 -99.200 -91.000 PHE 264 1.000 28.795 127.260 1.321 -99.200 -91.000 TYR 266 0.840 22.405 136.053 0.944 -99.200 -91.000 TYR 269 0.840 26.543 135.986 14.569 -99.200 -91.000 TYR 295 0.840 27.474 130.403 16.099 -99.200 -91.000 TYR 311 0.840 37.756 121.491 -1.565 -99.200 -91.000 PHE 312 1.000 35.556 117.484 0.957 -99.200 -91.000 TYR 320 0.840 29.736 119.354 10.541 -99.200 -91.000 HIS 322 0.900 26.699 119.387 16.028 -99.200 -91.000 TYR 332 0.840 17.741 131.415 14.580 -99.200 -91.000 PHE 335 1.000 14.320 131.560 9.776 -99.200 -91.000 PHE 336 1.000 14.909 124.767 10.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0dA1 ALA 1 HA 0.03 -0.21 -0.37 -0.75 4.34 3.03 1j0dA1 ALA 1 HB3 -0.04 -0.03 -0.02 -0.04 1.41 1.27 1j0dA1 GLY 2 H 0.06 0.34 0.16 -0.55 8.43 8.44 1j0dA1 GLY 2 HA2 0.06 -0.11 0.42 -0.51 4.01 3.88 1j0dA1 GLY 2 HA3 0.08 0.02 0.45 -0.51 4.01 4.04 1j0dA1 VAL 3 H 0.08 0.23 0.42 -0.55 8.24 8.42 1j0dA1 VAL 3 HA 0.16 0.14 0.59 -0.75 4.13 4.27 1j0dA1 VAL 3 HB -0.02 0.08 0.09 -0.04 2.12 2.22 1j0dA1 VAL 3 HG13 0.07 0.01 0.00 -0.04 0.97 1.00 1j0dA1 VAL 3 HG23 -0.11 -0.02 -0.04 -0.04 0.95 0.75 1j0dA1 ALA 4 H 0.12 0.06 0.01 -0.55 8.40 8.04 1j0dA1 ALA 4 HA 0.15 0.13 0.39 -0.75 4.34 4.25 1j0dA1 ALA 4 HB3 0.06 0.00 0.05 -0.04 1.41 1.48 1j0dA1 LYS 5 H 0.17 0.13 -0.82 -0.55 8.42 7.34 1j0dA1 LYS 5 HA -0.03 0.01 0.34 -0.75 4.32 3.89 1j0dA1 LYS 5 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.79 1j0dA1 LYS 5 HB3 -0.00 0.30 0.04 -0.04 1.79 2.09 1j0dA1 LYS 5 HG2 -0.55 -0.02 -0.17 -0.04 1.46 0.68 1j0dA1 LYS 5 HG3 -0.17 -0.07 0.08 -0.04 1.46 1.26 1j0dA1 LYS 5 HD2 -0.17 -0.07 0.01 -0.04 1.69 1.42 1j0dA1 LYS 5 HD3 -0.07 -0.05 0.04 -0.04 1.68 1.56 1j0dA1 LYS 5 HE2 0.05 0.20 0.09 -0.04 2.99 3.29 1j0dA1 LYS 5 HE3 -0.37 -0.06 -0.01 -0.04 2.99 2.52 1j0dA1 PHE 6 H 0.44 0.41 -0.45 -0.55 8.34 8.18 1j0dA1 PHE 6 HA -0.03 0.06 0.75 -0.75 4.62 4.64 1j0dA1 PHE 6 HB2 0.25 0.08 0.09 -0.04 3.15 3.53 1j0dA1 PHE 6 HB3 -0.02 0.01 0.03 -0.04 3.06 3.04 1j0dA1 PHE 6 HD2 -0.21 0.01 0.04 -0.04 7.28 7.08 1j0dA1 PHE 6 HE2 0.05 0.10 -0.07 -0.04 7.38 7.42 1j0dA1 PHE 6 HZ 0.05 0.06 -0.08 -0.04 7.32 7.31 1j0dA1 ALA 7 H -0.00 0.07 0.14 -0.55 8.40 8.06 1j0dA1 ALA 7 HA -0.06 0.05 0.41 -0.75 4.34 3.99 1j0dA1 ALA 7 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 1j0dA1 LYS 8 H -0.14 0.17 0.21 -0.55 8.42 8.10 1j0dA1 LYS 8 HA -0.49 0.27 0.92 -0.75 4.32 4.26 1j0dA1 LYS 8 HB2 -0.71 0.09 -0.11 -0.04 1.87 1.10 1j0dA1 LYS 8 HB3 -0.23 -0.03 0.06 -0.04 1.79 1.55 1j0dA1 LYS 8 HG2 -0.18 -0.03 -0.38 -0.04 1.46 0.83 1j0dA1 LYS 8 HG3 -0.40 -0.04 -0.11 -0.04 1.46 0.86 1j0dA1 LYS 8 HD2 -0.07 0.02 -0.09 -0.04 1.69 1.51 1j0dA1 LYS 8 HD3 -0.09 0.00 -0.09 -0.04 1.68 1.46 1j0dA1 LYS 8 HE2 -0.06 -0.04 -0.13 -0.04 2.99 2.73 1j0dA1 LYS 8 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.87 1j0dA1 TYR 9 H -0.06 0.57 0.28 -0.55 8.29 8.52 1j0dA1 TYR 9 HA -0.09 0.24 0.99 -0.75 4.56 4.95 1j0dA1 TYR 9 HB2 -0.08 -0.02 -0.08 -0.04 3.06 2.84 1j0dA1 TYR 9 HB3 -0.07 -0.09 0.13 -0.04 2.98 2.90 1j0dA1 TYR 9 HD2 -0.05 -0.06 -0.17 -0.04 7.15 6.83 1j0dA1 TYR 9 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1j0dA1 PRO 10 HA -0.16 -0.09 0.45 -0.51 4.44 4.14 1j0dA1 PRO 10 HB2 -0.36 0.03 0.11 -0.04 2.28 2.02 1j0dA1 PRO 10 HB3 -0.18 0.06 0.05 -0.04 2.02 1.91 1j0dA1 PRO 10 HG2 -0.26 0.05 0.07 -0.04 2.03 1.86 1j0dA1 PRO 10 HG3 -0.19 0.04 0.04 -0.04 2.03 1.88 1j0dA1 PRO 10 HD2 -0.96 0.11 0.19 -0.04 3.68 2.99 1j0dA1 PRO 10 HD3 -0.30 0.29 0.23 -0.04 3.65 3.83 1j0dA1 LEU 11 H -0.09 -0.07 0.31 -0.55 8.37 7.97 1j0dA1 LEU 11 HA -0.05 0.20 0.73 -0.75 4.35 4.47 1j0dA1 LEU 11 HB2 -0.02 -0.00 0.00 -0.04 1.64 1.58 1j0dA1 LEU 11 HB3 -0.02 -0.13 0.08 -0.04 1.64 1.53 1j0dA1 LEU 11 HG 0.17 0.21 -0.47 -0.04 1.64 1.50 1j0dA1 LEU 11 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 1j0dA1 LEU 11 HD23 0.14 0.03 -0.00 -0.04 0.89 1.02 1j0dA1 THR 12 H -0.12 -0.00 0.23 -0.55 8.28 7.85 1j0dA1 THR 12 HA -0.39 0.15 1.03 -0.75 4.39 4.43 1j0dA1 THR 12 HB -0.12 0.24 0.24 -0.04 4.32 4.65 1j0dA1 THR 12 HG23 -0.10 -0.06 -0.25 -0.04 1.22 0.77 1j0dA1 PHE 13 H -0.41 0.54 0.26 -0.55 8.34 8.17 1j0dA1 PHE 13 HA -0.03 0.05 0.36 -0.75 4.62 4.25 1j0dA1 PHE 13 HB2 -0.02 0.07 -0.04 -0.04 3.15 3.13 1j0dA1 PHE 13 HB3 -0.02 0.01 0.07 -0.04 3.06 3.08 1j0dA1 PHE 13 HD2 -0.02 0.10 -0.15 -0.04 7.28 7.17 1j0dA1 PHE 13 HE2 -0.02 0.04 -0.24 -0.04 7.38 7.12 1j0dA1 PHE 13 HZ -0.03 -0.00 -0.23 -0.04 7.32 7.02 1j0dA1 GLY 14 H 0.02 0.04 -0.50 -0.55 8.43 7.44 1j0dA1 GLY 14 HA2 0.01 0.01 0.19 -0.51 4.01 3.70 1j0dA1 GLY 14 HA3 0.04 0.25 0.79 -0.51 4.01 4.57 1j0dA1 PRO 15 HA -0.02 -0.07 0.43 -0.51 4.44 4.27 1j0dA1 PRO 15 HB2 -0.01 0.05 0.04 -0.04 2.28 2.31 1j0dA1 PRO 15 HB3 -0.03 0.02 0.04 -0.04 2.02 2.00 1j0dA1 PRO 15 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1j0dA1 PRO 15 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1j0dA1 PRO 15 HD2 0.01 0.15 0.14 -0.04 3.68 3.94 1j0dA1 PRO 15 HD3 0.00 0.10 0.17 -0.04 3.65 3.88 1j0dA1 SER 16 H -0.00 -0.00 0.13 -0.55 8.46 8.04 1j0dA1 SER 16 HA 0.05 0.14 0.32 -0.75 4.49 4.24 1j0dA1 SER 16 HB2 0.07 0.02 -0.30 -0.04 3.95 3.69 1j0dA1 SER 16 HB3 0.05 -0.05 -0.02 -0.04 3.93 3.86 1j0dA1 PRO 17 HA 0.02 0.15 0.50 -0.51 4.44 4.60 1j0dA1 PRO 17 HB2 0.04 0.02 -0.01 -0.04 2.28 2.28 1j0dA1 PRO 17 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 1j0dA1 PRO 17 HG2 0.04 -0.13 0.05 -0.04 2.03 1.95 1j0dA1 PRO 17 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1j0dA1 PRO 17 HD2 0.06 0.09 0.16 -0.04 3.68 3.95 1j0dA1 PRO 17 HD3 0.06 0.24 0.15 -0.04 3.65 4.06 1j0dA1 ILE 18 H 0.05 0.25 0.13 -0.55 8.25 8.13 1j0dA1 ILE 18 HA 0.07 0.16 0.95 -0.75 4.18 4.61 1j0dA1 ILE 18 HB 0.11 0.05 0.07 -0.04 1.89 2.07 1j0dA1 ILE 18 HG12 -0.03 -0.07 -0.20 -0.04 1.49 1.15 1j0dA1 ILE 18 HG13 0.00 0.07 -0.19 -0.04 1.21 1.04 1j0dA1 ILE 18 HG23 0.20 -0.02 -0.30 -0.04 0.93 0.78 1j0dA1 ILE 18 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 1j0dA1 SER 19 H 0.11 0.59 0.25 -0.55 8.46 8.86 1j0dA1 SER 19 HA 0.07 0.18 0.77 -0.75 4.49 4.76 1j0dA1 SER 19 HB2 0.07 -0.07 0.07 -0.04 3.95 3.98 1j0dA1 SER 19 HB3 0.04 0.04 -0.03 -0.04 3.93 3.94 1j0dA1 ASN 20 H 0.03 0.23 0.14 -0.55 8.53 8.39 1j0dA1 ASN 20 HA -0.36 0.18 0.82 -0.75 4.76 4.65 1j0dA1 ASN 20 HB2 0.04 0.08 0.05 -0.04 2.88 3.01 1j0dA1 ASN 20 HB3 -0.03 -0.00 0.25 -0.04 2.79 2.96 1j0dA1 ASN 20 HD21 -0.08 0.02 -0.03 -0.04 7.03 6.91 1j0dA1 ASN 20 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 1j0dA1 LEU 21 H -0.17 0.46 0.07 -0.55 8.37 8.19 1j0dA1 LEU 21 HA -0.06 0.11 0.58 -0.75 4.35 4.24 1j0dA1 LEU 21 HB2 -0.07 0.06 0.07 -0.04 1.64 1.66 1j0dA1 LEU 21 HB3 -0.05 -0.09 0.10 -0.04 1.64 1.56 1j0dA1 LEU 21 HG 0.01 0.06 -0.23 -0.04 1.64 1.44 1j0dA1 LEU 21 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1j0dA1 LEU 21 HD23 0.01 0.01 -0.19 -0.04 0.89 0.67 1j0dA1 ASN 22 H -0.09 0.55 -0.18 -0.55 8.53 8.26 1j0dA1 ASN 22 HA -0.09 0.07 0.40 -0.75 4.76 4.39 1j0dA1 ASN 22 HB2 -0.04 0.04 0.05 -0.04 2.88 2.89 1j0dA1 ASN 22 HB3 -0.09 0.04 0.05 -0.04 2.79 2.75 1j0dA1 ASN 22 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 1j0dA1 ASN 22 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.65 1j0dA1 ARG 23 H -0.04 0.12 -0.16 -0.55 8.46 7.83 1j0dA1 ARG 23 HA -0.00 0.13 0.52 -0.75 4.34 4.24 1j0dA1 ARG 23 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 1j0dA1 ARG 23 HB3 -0.03 0.02 0.04 -0.04 1.80 1.78 1j0dA1 ARG 23 HG2 -0.04 0.02 -0.06 -0.04 1.67 1.55 1j0dA1 ARG 23 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.65 1j0dA1 ARG 23 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.15 1j0dA1 ARG 23 HD3 -0.03 0.20 0.11 -0.04 3.22 3.46 1j0dA1 LEU 24 H -0.03 0.08 -0.19 -0.55 8.37 7.68 1j0dA1 LEU 24 HA 0.02 0.11 0.41 -0.75 4.35 4.15 1j0dA1 LEU 24 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 1j0dA1 LEU 24 HB3 -0.04 0.08 0.08 -0.04 1.64 1.72 1j0dA1 LEU 24 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 1j0dA1 LEU 24 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1j0dA1 LEU 24 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.68 1j0dA1 SER 25 H -0.03 0.42 -0.19 -0.55 8.46 8.12 1j0dA1 SER 25 HA -0.00 0.00 0.34 -0.75 4.49 4.07 1j0dA1 SER 25 HB2 -0.04 0.07 0.19 -0.04 3.95 4.14 1j0dA1 SER 25 HB3 -0.02 0.30 0.14 -0.04 3.93 4.31 1j0dA1 GLN 26 H 0.01 0.41 -0.26 -0.55 8.47 8.08 1j0dA1 GLN 26 HA 0.01 0.01 0.45 -0.75 4.36 4.08 1j0dA1 GLN 26 HB2 0.03 0.11 0.21 -0.04 2.15 2.46 1j0dA1 GLN 26 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 1j0dA1 GLN 26 HG2 0.01 -0.03 0.05 -0.04 2.40 2.38 1j0dA1 GLN 26 HG3 -0.00 0.21 0.17 -0.04 2.39 2.72 1j0dA1 GLN 26 HE21 -0.00 -0.06 -0.08 -0.04 6.97 6.78 1j0dA1 GLN 26 HE22 -0.01 0.08 -0.18 -0.04 7.69 7.54 1j0dA1 HIS 27 H 0.12 0.56 -0.08 -0.55 8.41 8.46 1j0dA1 HIS 27 HA -0.00 0.00 0.38 -0.75 4.63 4.26 1j0dA1 HIS 27 HB2 -0.01 0.05 0.16 -0.04 3.26 3.42 1j0dA1 HIS 27 HB3 -0.01 0.10 0.16 -0.04 3.20 3.41 1j0dA1 HIS 27 HD2 -0.01 -0.03 -0.10 -0.04 6.97 6.78 1j0dA1 HIS 27 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 1j0dA1 LEU 28 H 0.04 0.40 -0.49 -0.55 8.37 7.78 1j0dA1 LEU 28 HA -0.10 0.11 0.66 -0.75 4.35 4.27 1j0dA1 LEU 28 HB2 0.02 0.03 0.12 -0.04 1.64 1.77 1j0dA1 LEU 28 HB3 0.02 -0.04 0.17 -0.04 1.64 1.75 1j0dA1 LEU 28 HG 0.07 0.20 -0.03 -0.04 1.64 1.84 1j0dA1 LEU 28 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 1j0dA1 LEU 28 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 1j0dA1 GLY 29 H -0.05 0.42 -0.54 -0.55 8.43 7.71 1j0dA1 GLY 29 HA2 -0.02 0.00 0.30 -0.51 4.01 3.79 1j0dA1 GLY 29 HA3 -0.01 0.06 0.47 -0.51 4.01 4.03 1j0dA1 SER 30 H 0.01 0.37 -0.01 -0.55 8.46 8.27 1j0dA1 SER 30 HA 0.01 0.04 0.18 -0.75 4.49 3.97 1j0dA1 SER 30 HB2 0.01 0.16 -0.12 -0.04 3.95 3.96 1j0dA1 SER 30 HB3 0.01 -0.05 0.15 -0.04 3.93 4.01 1j0dA1 LYS 31 H 0.03 0.16 -0.33 -0.55 8.42 7.73 1j0dA1 LYS 31 HA 0.05 0.11 0.52 -0.75 4.32 4.24 1j0dA1 LYS 31 HB2 0.08 -0.12 0.08 -0.04 1.87 1.88 1j0dA1 LYS 31 HB3 0.11 -0.02 0.02 -0.04 1.79 1.86 1j0dA1 LYS 31 HG2 0.04 0.13 0.06 -0.04 1.46 1.65 1j0dA1 LYS 31 HG3 0.07 0.11 0.08 -0.04 1.46 1.67 1j0dA1 LYS 31 HD2 0.06 -0.05 0.08 -0.04 1.69 1.73 1j0dA1 LYS 31 HD3 0.04 0.06 -0.01 -0.04 1.68 1.72 1j0dA1 LYS 31 HE2 0.03 -0.07 0.06 -0.04 2.99 2.96 1j0dA1 LYS 31 HE3 0.02 -0.02 0.06 -0.04 2.99 3.01 1j0dA1 VAL 32 H 0.04 0.13 0.00 -0.55 8.24 7.86 1j0dA1 VAL 32 HA 0.04 0.13 0.75 -0.75 4.13 4.30 1j0dA1 VAL 32 HB -0.05 0.15 0.03 -0.04 2.12 2.21 1j0dA1 VAL 32 HG13 0.09 -0.00 -0.30 -0.04 0.97 0.72 1j0dA1 VAL 32 HG23 -0.05 -0.04 -0.25 -0.04 0.95 0.57 1j0dA1 ASN 33 H 0.04 0.77 0.15 -0.55 8.53 8.95 1j0dA1 ASN 33 HA -0.02 0.09 0.78 -0.75 4.76 4.86 1j0dA1 ASN 33 HB2 0.19 0.01 0.10 -0.04 2.88 3.14 1j0dA1 ASN 33 HB3 0.11 -0.02 -0.05 -0.04 2.79 2.79 1j0dA1 ASN 33 HD21 0.05 0.02 -0.11 -0.04 7.03 6.95 1j0dA1 ASN 33 HD22 0.08 0.09 -0.21 -0.04 7.74 7.66 1j0dA1 VAL 34 H -0.07 0.16 0.03 -0.55 8.24 7.81 1j0dA1 VAL 34 HA 0.06 0.25 0.88 -0.75 4.13 4.57 1j0dA1 VAL 34 HB -0.06 -0.00 0.08 -0.04 2.12 2.10 1j0dA1 VAL 34 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1j0dA1 VAL 34 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1j0dA1 TYR 35 H 0.23 0.63 0.46 -0.55 8.29 9.05 1j0dA1 TYR 35 HA 0.08 0.19 0.97 -0.75 4.56 5.05 1j0dA1 TYR 35 HB2 0.08 -0.02 -0.04 -0.04 3.06 3.03 1j0dA1 TYR 35 HB3 0.08 -0.03 -0.02 -0.04 2.98 2.97 1j0dA1 TYR 35 HD2 0.19 0.05 -0.29 -0.04 7.15 7.07 1j0dA1 TYR 35 HE2 0.07 0.03 -0.14 -0.04 6.85 6.77 1j0dA1 ALA 36 H 0.18 0.53 0.23 -0.55 8.40 8.79 1j0dA1 ALA 36 HA 0.17 0.47 0.97 -0.75 4.34 5.20 1j0dA1 ALA 36 HB3 0.24 -0.03 -0.06 -0.04 1.41 1.51 1j0dA1 LYS 37 H 0.06 0.38 0.17 -0.55 8.42 8.48 1j0dA1 LYS 37 HA 0.04 0.24 0.62 -0.75 4.32 4.47 1j0dA1 LYS 37 HB2 -0.04 0.03 0.02 -0.04 1.87 1.84 1j0dA1 LYS 37 HB3 0.24 -0.13 0.12 -0.04 1.79 1.98 1j0dA1 LYS 37 HG2 0.21 -0.14 -0.21 -0.04 1.46 1.29 1j0dA1 LYS 37 HG3 -0.01 0.22 -0.21 -0.04 1.46 1.42 1j0dA1 LYS 37 HD2 -0.34 0.05 -0.13 -0.04 1.69 1.22 1j0dA1 LYS 37 HD3 -0.96 -0.07 -0.10 -0.04 1.68 0.51 1j0dA1 LYS 37 HE2 -0.67 0.04 -0.11 -0.04 2.99 2.21 1j0dA1 LYS 37 HE3 -0.46 -0.12 -0.07 -0.04 2.99 2.29 1j0dA1 ARG 38 H 0.07 0.96 0.28 -0.55 8.46 9.23 1j0dA1 ARG 38 HA 0.09 -0.01 0.75 -0.75 4.34 4.42 1j0dA1 ARG 38 HB2 0.04 0.10 0.20 -0.04 1.90 2.21 1j0dA1 ARG 38 HB3 -0.00 -0.11 0.03 -0.04 1.80 1.67 1j0dA1 ARG 38 HG2 0.07 0.22 0.08 -0.04 1.67 1.99 1j0dA1 ARG 38 HG3 0.04 0.01 -0.04 -0.04 1.67 1.64 1j0dA1 ARG 38 HD2 0.12 -0.10 -0.40 -0.04 3.22 2.81 1j0dA1 ARG 38 HD3 0.10 0.01 -0.04 -0.04 3.22 3.24 1j0dA1 GLU 39 H 0.12 0.56 0.29 -0.55 8.60 9.03 1j0dA1 GLU 39 HA 0.08 0.12 0.41 -0.75 4.29 4.15 1j0dA1 GLU 39 HB2 0.11 0.19 0.25 -0.04 2.09 2.60 1j0dA1 GLU 39 HB3 0.12 -0.14 -0.04 -0.04 1.99 1.89 1j0dA1 GLU 39 HG2 0.23 0.12 -0.04 -0.04 2.34 2.61 1j0dA1 GLU 39 HG3 0.25 -0.11 -0.05 -0.04 2.34 2.40 1j0dA1 ASP 40 H -0.01 0.12 -0.39 -0.55 8.40 7.57 1j0dA1 ASP 40 HA 0.01 0.07 0.38 -0.75 4.63 4.33 1j0dA1 ASP 40 HB2 -0.16 0.05 0.09 -0.04 2.71 2.65 1j0dA1 ASP 40 HB3 -0.15 -0.27 -0.03 -0.04 2.70 2.20 1j0dA1 CYS 41 H 0.03 0.38 -0.63 -0.55 8.50 7.72 1j0dA1 CYS 41 HA 0.08 0.23 0.71 -0.75 4.58 4.85 1j0dA1 CYS 41 HB2 0.05 0.08 0.10 -0.04 2.97 3.16 1j0dA1 CYS 41 HB3 0.07 0.04 0.14 -0.04 2.97 3.17 1j0dA1 ASN 42 H 0.03 0.14 -0.16 -0.55 8.53 8.01 1j0dA1 ASN 42 HA 0.09 0.28 0.81 -0.75 4.76 5.18 1j0dA1 ASN 42 HB2 -0.03 0.01 0.14 -0.04 2.88 2.95 1j0dA1 ASN 42 HB3 0.03 -0.02 0.11 -0.04 2.79 2.86 1j0dA1 ASN 42 HD21 -0.02 0.13 0.13 -0.04 7.03 7.24 1j0dA1 ASN 42 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 1j0dA1 SER 43 H -0.06 0.24 -0.08 -0.55 8.46 8.01 1j0dA1 SER 43 HA -1.45 0.12 0.63 -0.75 4.49 3.03 1j0dA1 SER 43 HB2 -0.32 0.14 0.00 -0.04 3.95 3.74 1j0dA1 SER 43 HB3 -0.17 -0.13 -0.05 -0.04 3.93 3.54 1j0dA1 GLY 44 H -0.50 0.25 0.07 -0.55 8.43 7.69 1j0dA1 GLY 44 HA2 0.09 0.15 0.53 -0.51 4.01 4.27 1j0dA1 GLY 44 HA3 0.12 0.09 0.27 -0.51 4.01 3.98 1j0dA1 LEU 45 H -0.13 0.06 -0.34 -0.55 8.37 7.41 1j0dA1 LEU 45 HA -0.05 0.16 0.58 -0.75 4.35 4.29 1j0dA1 LEU 45 HB2 -0.06 -0.07 0.10 -0.04 1.64 1.57 1j0dA1 LEU 45 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.57 1j0dA1 LEU 45 HG -0.08 -0.05 -0.03 -0.04 1.64 1.44 1j0dA1 LEU 45 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 1j0dA1 LEU 45 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.76 1j0dA1 ALA 46 H -0.08 0.33 0.12 -0.55 8.40 8.22 1j0dA1 ALA 46 HA -0.20 0.05 0.32 -0.75 4.34 3.76 1j0dA1 ALA 46 HB3 0.04 0.02 -0.01 -0.04 1.41 1.43 1j0dA1 PHE 47 H -0.31 0.17 -0.17 -0.55 8.34 7.47 1j0dA1 PHE 47 HA 0.01 0.05 0.31 -0.75 4.62 4.23 1j0dA1 PHE 47 HB2 0.00 0.22 0.06 -0.04 3.15 3.39 1j0dA1 PHE 47 HB3 0.00 -0.07 0.07 -0.04 3.06 3.02 1j0dA1 PHE 47 HD2 0.00 0.05 -0.13 -0.04 7.28 7.16 1j0dA1 PHE 47 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 1j0dA1 PHE 47 HZ 0.00 0.03 -0.03 -0.04 7.32 7.29 1j0dA1 GLY 48 H 0.08 0.54 -0.72 -0.55 8.43 7.78 1j0dA1 GLY 48 HA2 0.00 0.04 0.24 -0.51 4.01 3.78 1j0dA1 GLY 48 HA3 0.02 -0.01 0.47 -0.51 4.01 3.98 1j0dA1 GLY 49 H 0.01 0.24 0.24 -0.55 8.43 8.38 1j0dA1 GLY 49 HA2 0.04 0.08 0.18 -0.51 4.01 3.81 1j0dA1 GLY 49 HA3 0.03 0.05 0.78 -0.51 4.01 4.36 1j0dA1 ASN 50 H 0.04 0.38 0.22 -0.55 8.53 8.63 1j0dA1 ASN 50 HA 0.20 0.16 0.45 -0.75 4.76 4.81 1j0dA1 ASN 50 HB2 0.25 0.04 0.06 -0.04 2.88 3.18 1j0dA1 ASN 50 HB3 0.09 0.02 0.18 -0.04 2.79 3.04 1j0dA1 ASN 50 HD21 -0.15 -0.10 0.02 -0.04 7.03 6.76 1j0dA1 ASN 50 HD22 -0.22 0.03 -0.01 -0.04 7.74 7.50 1j0dA1 THR 51 H 0.03 0.07 -0.13 -0.55 8.28 7.71 1j0dA1 THR 51 HA 0.06 0.07 0.32 -0.75 4.39 4.08 1j0dA1 THR 51 HB 0.03 0.09 -0.03 -0.04 4.32 4.37 1j0dA1 THR 51 HG23 -0.00 -0.05 0.02 -0.04 1.22 1.15 1j0dA1 LEU 52 H 0.02 0.13 -0.37 -0.55 8.37 7.61 1j0dA1 LEU 52 HA 0.01 0.07 0.28 -0.75 4.35 3.96 1j0dA1 LEU 52 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1j0dA1 LEU 52 HB3 -0.03 0.08 -0.13 -0.04 1.64 1.52 1j0dA1 LEU 52 HG -0.03 0.11 -0.01 -0.04 1.64 1.67 1j0dA1 LEU 52 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1j0dA1 LEU 52 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 1j0dA1 ARG 53 H -0.01 0.21 -0.27 -0.55 8.46 7.85 1j0dA1 ARG 53 HA -0.04 0.08 0.35 -0.75 4.34 3.98 1j0dA1 ARG 53 HB2 -0.16 -0.02 0.07 -0.04 1.90 1.75 1j0dA1 ARG 53 HB3 -0.27 0.06 0.08 -0.04 1.80 1.62 1j0dA1 ARG 53 HG2 -0.32 -0.05 -0.30 -0.04 1.67 0.96 1j0dA1 ARG 53 HG3 -0.18 0.05 0.00 -0.04 1.67 1.50 1j0dA1 ARG 53 HD2 -1.98 -0.11 -0.16 -0.04 3.22 0.93 1j0dA1 ARG 53 HD3 -0.60 0.14 -0.14 -0.04 3.22 2.57 1j0dA1 LYS 54 H 0.05 0.29 -0.23 -0.55 8.42 7.97 1j0dA1 LYS 54 HA 0.02 -0.04 0.46 -0.75 4.32 4.00 1j0dA1 LYS 54 HB2 0.05 0.09 0.15 -0.04 1.87 2.12 1j0dA1 LYS 54 HB3 0.04 0.04 0.01 -0.04 1.79 1.84 1j0dA1 LYS 54 HG2 0.20 0.03 -0.01 -0.04 1.46 1.65 1j0dA1 LYS 54 HG3 0.25 0.10 -0.01 -0.04 1.46 1.76 1j0dA1 LYS 54 HD2 0.05 -0.14 -0.08 -0.04 1.69 1.47 1j0dA1 LYS 54 HD3 0.04 0.21 -0.05 -0.04 1.68 1.84 1j0dA1 LYS 54 HE2 -0.03 -0.04 -0.12 -0.04 2.99 2.76 1j0dA1 LYS 54 HE3 0.04 -0.07 -0.15 -0.04 2.99 2.77 1j0dA1 LEU 55 H 0.03 0.60 -0.03 -0.55 8.37 8.42 1j0dA1 LEU 55 HA 0.02 -0.01 0.34 -0.75 4.35 3.94 1j0dA1 LEU 55 HB2 0.02 0.11 0.08 -0.04 1.64 1.82 1j0dA1 LEU 55 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 1j0dA1 LEU 55 HG 0.03 0.00 -0.10 -0.04 1.64 1.53 1j0dA1 LEU 55 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 1j0dA1 LEU 55 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 1j0dA1 GLU 56 H 0.06 0.41 -0.30 -0.55 8.60 8.22 1j0dA1 GLU 56 HA 0.07 0.10 0.42 -0.75 4.29 4.12 1j0dA1 GLU 56 HB2 0.12 0.10 0.07 -0.04 2.09 2.34 1j0dA1 GLU 56 HB3 -0.04 -0.03 0.11 -0.04 1.99 1.98 1j0dA1 GLU 56 HG2 0.02 0.04 0.10 -0.04 2.34 2.45 1j0dA1 GLU 56 HG3 0.02 0.24 0.12 -0.04 2.34 2.67 1j0dA1 TYR 57 H 0.23 0.36 -0.42 -0.55 8.29 7.91 1j0dA1 TYR 57 HA -0.01 0.35 0.89 -0.75 4.56 5.04 1j0dA1 TYR 57 HB2 -0.06 0.04 0.09 -0.04 3.06 3.09 1j0dA1 TYR 57 HB3 -0.13 -0.03 0.16 -0.04 2.98 2.94 1j0dA1 TYR 57 HD2 -0.08 -0.01 -0.06 -0.04 7.15 6.96 1j0dA1 TYR 57 HE2 -0.01 0.10 -0.06 -0.04 6.85 6.83 1j0dA1 ILE 58 H 0.06 0.63 -0.13 -0.55 8.25 8.26 1j0dA1 ILE 58 HA 0.21 0.16 0.91 -0.75 4.18 4.70 1j0dA1 ILE 58 HB -0.00 0.03 0.06 -0.04 1.89 1.94 1j0dA1 ILE 58 HG12 -0.33 -0.04 -0.19 -0.04 1.49 0.90 1j0dA1 ILE 58 HG13 -0.02 0.10 -0.30 -0.04 1.21 0.95 1j0dA1 ILE 58 HG23 0.18 -0.02 -0.06 -0.04 0.93 0.99 1j0dA1 ILE 58 HD13 -0.33 -0.04 -0.18 -0.04 0.88 0.29 1j0dA1 VAL 59 H -0.01 0.44 0.10 -0.55 8.24 8.23 1j0dA1 VAL 59 HA -0.19 0.01 0.38 -0.75 4.13 3.58 1j0dA1 VAL 59 HB -0.09 0.10 0.06 -0.04 2.12 2.15 1j0dA1 VAL 59 HG13 -0.73 0.01 -0.15 -0.04 0.97 0.05 1j0dA1 VAL 59 HG23 -0.07 0.03 -0.06 -0.04 0.95 0.82 1j0dA1 PRO 60 HA -0.04 0.07 0.29 -0.51 4.44 4.25 1j0dA1 PRO 60 HB2 0.03 0.04 -0.12 -0.04 2.28 2.19 1j0dA1 PRO 60 HB3 0.02 0.02 -0.09 -0.04 2.02 1.92 1j0dA1 PRO 60 HG2 -0.05 0.29 -0.38 -0.04 2.03 1.85 1j0dA1 PRO 60 HG3 0.05 0.02 -0.27 -0.04 2.03 1.78 1j0dA1 PRO 60 HD2 0.01 0.02 -0.53 -0.04 3.68 3.15 1j0dA1 PRO 60 HD3 0.00 0.11 0.01 -0.04 3.65 3.73 1j0dA1 ASP 61 H 0.08 0.19 -0.44 -0.55 8.40 7.69 1j0dA1 ASP 61 HA 0.14 0.04 0.38 -0.75 4.63 4.43 1j0dA1 ASP 61 HB2 0.34 0.01 0.08 -0.04 2.71 3.10 1j0dA1 ASP 61 HB3 0.24 0.05 -0.02 -0.04 2.70 2.94 1j0dA1 ILE 62 H -0.20 0.27 -0.37 -0.55 8.25 7.41 1j0dA1 ILE 62 HA -0.72 -0.00 0.39 -0.75 4.18 3.10 1j0dA1 ILE 62 HB -0.32 0.11 0.25 -0.04 1.89 1.88 1j0dA1 ILE 62 HG12 -2.26 -0.05 -0.06 -0.04 1.49 -0.92 1j0dA1 ILE 62 HG13 -0.73 0.19 -0.01 -0.04 1.21 0.62 1j0dA1 ILE 62 HG23 -0.26 0.01 -0.20 -0.04 0.93 0.45 1j0dA1 ILE 62 HD13 -0.28 -0.04 -0.11 -0.04 0.88 0.41 1j0dA1 VAL 63 H -0.16 0.30 0.08 -0.55 8.24 7.91 1j0dA1 VAL 63 HA -0.02 0.07 0.31 -0.75 4.13 3.73 1j0dA1 VAL 63 HB -0.12 -0.02 0.02 -0.04 2.12 1.97 1j0dA1 VAL 63 HG13 -0.04 -0.00 -0.06 -0.04 0.97 0.83 1j0dA1 VAL 63 HG23 -0.22 -0.00 0.05 -0.04 0.95 0.74 1j0dA1 GLU 64 H 0.02 0.23 -0.62 -0.55 8.60 7.69 1j0dA1 GLU 64 HA 0.03 -0.07 0.38 -0.75 4.29 3.87 1j0dA1 GLU 64 HB2 0.05 0.12 0.11 -0.04 2.09 2.33 1j0dA1 GLU 64 HB3 0.11 0.04 0.10 -0.04 1.99 2.20 1j0dA1 GLU 64 HG2 0.05 0.00 -0.22 -0.04 2.34 2.13 1j0dA1 GLU 64 HG3 0.04 -0.07 0.00 -0.04 2.34 2.28 1j0dA1 GLY 65 H 0.22 0.29 -0.05 -0.55 8.43 8.34 1j0dA1 GLY 65 HA2 -0.03 0.00 0.51 -0.51 4.01 3.98 1j0dA1 GLY 65 HA3 -0.04 -0.07 0.35 -0.51 4.01 3.73 1j0dA1 ASP 66 H -0.42 0.06 0.08 -0.55 8.40 7.57 1j0dA1 ASP 66 HA -0.11 0.31 0.97 -0.75 4.63 5.05 1j0dA1 ASP 66 HB2 -0.09 0.04 0.00 -0.04 2.71 2.62 1j0dA1 ASP 66 HB3 -0.16 -0.07 0.20 -0.04 2.70 2.63 1j0dA1 TYR 67 H 0.08 0.37 -0.01 -0.55 8.29 8.18 1j0dA1 TYR 67 HA 0.08 0.21 1.03 -0.75 4.56 5.13 1j0dA1 TYR 67 HB2 0.03 -0.05 -0.09 -0.04 3.06 2.91 1j0dA1 TYR 67 HB3 0.15 0.11 -0.01 -0.04 2.98 3.19 1j0dA1 TYR 67 HD2 0.07 0.21 -0.18 -0.04 7.15 7.21 1j0dA1 TYR 67 HE2 0.10 0.09 0.06 -0.04 6.85 7.06 1j0dA1 THR 68 H 0.21 0.05 0.07 -0.55 8.28 8.06 1j0dA1 THR 68 HA 0.07 0.26 0.74 -0.75 4.39 4.71 1j0dA1 THR 68 HB 0.20 0.03 -0.02 -0.04 4.32 4.49 1j0dA1 THR 68 HG23 0.12 0.06 -0.03 -0.04 1.22 1.33 1j0dA1 HIS 69 H 0.32 0.03 -0.14 -0.55 8.41 8.07 1j0dA1 HIS 69 HA 0.01 0.31 1.09 -0.75 4.63 5.29 1j0dA1 HIS 69 HB2 0.02 -0.10 -0.07 -0.04 3.26 3.07 1j0dA1 HIS 69 HB3 -0.01 0.04 -0.17 -0.04 3.20 3.03 1j0dA1 HIS 69 HD2 -0.07 -0.02 -0.18 -0.04 6.97 6.66 1j0dA1 HIS 69 HE1 -0.79 0.08 -0.10 -0.04 7.75 6.89 1j0dA1 LEU 70 H 0.08 0.97 0.36 -0.55 8.37 9.23 1j0dA1 LEU 70 HA 0.15 0.13 0.93 -0.75 4.35 4.81 1j0dA1 LEU 70 HB2 0.04 0.05 0.10 -0.04 1.64 1.80 1j0dA1 LEU 70 HB3 0.08 -0.08 -0.06 -0.04 1.64 1.54 1j0dA1 LEU 70 HG 0.01 0.07 -0.22 -0.04 1.64 1.47 1j0dA1 LEU 70 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1j0dA1 LEU 70 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 1j0dA1 VAL 71 H 0.12 0.73 0.29 -0.55 8.24 8.83 1j0dA1 VAL 71 HA 0.09 0.31 1.17 -0.75 4.13 4.95 1j0dA1 VAL 71 HB 0.01 -0.03 -0.17 -0.04 2.12 1.89 1j0dA1 VAL 71 HG13 -0.14 -0.01 -0.12 -0.04 0.97 0.66 1j0dA1 VAL 71 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 1j0dA1 SER 72 H 0.12 0.34 0.27 -0.55 8.46 8.65 1j0dA1 SER 72 HA 0.28 0.43 0.95 -0.75 4.49 5.40 1j0dA1 SER 72 HB2 0.10 0.03 -0.13 -0.04 3.95 3.92 1j0dA1 SER 72 HB3 0.06 -0.09 -0.07 -0.04 3.93 3.79 1j0dA1 ILE 73 H -0.01 0.25 0.18 -0.55 8.25 8.11 1j0dA1 ILE 73 HA -0.03 0.27 0.91 -0.75 4.18 4.58 1j0dA1 ILE 73 HB 0.14 0.10 -0.17 -0.04 1.89 1.92 1j0dA1 ILE 73 HG12 -0.12 -0.05 -0.10 -0.04 1.49 1.18 1j0dA1 ILE 73 HG13 -0.07 0.21 0.19 -0.04 1.21 1.49 1j0dA1 ILE 73 HG23 -0.27 -0.01 0.01 -0.04 0.93 0.62 1j0dA1 ILE 73 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.88 1j0dA1 GLY 74 H -0.30 0.78 0.44 -0.55 8.43 8.80 1j0dA1 GLY 74 HA2 -0.92 0.01 0.45 -0.51 4.01 3.04 1j0dA1 GLY 74 HA3 -0.31 -0.10 0.50 -0.51 4.01 3.59 1j0dA1 GLY 75 H -0.42 -0.03 0.18 -0.55 8.43 7.61 1j0dA1 GLY 75 HA2 -0.55 0.31 0.56 -0.51 4.01 3.82 1j0dA1 GLY 75 HA3 0.05 -0.03 0.36 -0.51 4.01 3.88 1j0dA1 ARG 76 H 0.10 0.19 0.23 -0.55 8.46 8.43 1j0dA1 ARG 76 HA -0.01 0.13 0.39 -0.75 4.34 4.09 1j0dA1 ARG 76 HB2 0.32 -0.09 0.13 -0.04 1.90 2.21 1j0dA1 ARG 76 HB3 0.07 0.14 0.08 -0.04 1.80 2.05 1j0dA1 ARG 76 HG2 0.12 0.06 0.16 -0.04 1.67 1.97 1j0dA1 ARG 76 HG3 0.22 0.01 0.06 -0.04 1.67 1.92 1j0dA1 ARG 76 HD2 0.06 0.01 0.06 -0.04 3.22 3.30 1j0dA1 ARG 76 HD3 0.03 0.11 -0.02 -0.04 3.22 3.30 1j0dA1 GLN 77 H 0.07 -0.02 -0.30 -0.55 8.47 7.68 1j0dA1 GLN 77 HA -0.08 0.23 0.88 -0.75 4.36 4.63 1j0dA1 GLN 77 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 1j0dA1 GLN 77 HB3 -0.01 -0.10 0.21 -0.04 2.02 2.08 1j0dA1 GLN 77 HG2 -0.89 0.11 -0.08 -0.04 2.40 1.50 1j0dA1 GLN 77 HG3 -0.59 0.02 0.05 -0.04 2.39 1.83 1j0dA1 GLN 77 HE21 -0.17 0.17 -0.19 -0.04 6.97 6.74 1j0dA1 GLN 77 HE22 -0.48 0.32 0.03 -0.04 7.69 7.52 1j0dA1 SER 78 H 0.00 0.65 -0.44 -0.55 8.46 8.13 1j0dA1 SER 78 HA 0.16 -0.06 0.41 -0.75 4.49 4.25 1j0dA1 SER 78 HB2 -0.08 -0.11 0.16 -0.04 3.95 3.88 1j0dA1 SER 78 HB3 -0.04 0.20 -0.04 -0.04 3.93 4.00 1j0dA1 ASN 79 H 0.07 0.03 0.26 -0.55 8.53 8.34 1j0dA1 ASN 79 HA 0.02 0.27 0.71 -0.75 4.76 5.02 1j0dA1 ASN 79 HB2 -0.06 -0.10 0.20 -0.04 2.88 2.87 1j0dA1 ASN 79 HB3 -0.01 0.09 0.11 -0.04 2.79 2.94 1j0dA1 ASN 79 HD21 0.11 0.01 0.11 -0.04 7.03 7.22 1j0dA1 ASN 79 HD22 -0.17 -0.06 0.10 -0.04 7.74 7.57 1j0dA1 GLN 80 H 0.01 -0.01 0.13 -0.55 8.47 8.06 1j0dA1 GLN 80 HA 0.01 0.10 0.38 -0.75 4.36 4.09 1j0dA1 GLN 80 HB2 0.01 -0.04 0.17 -0.04 2.15 2.25 1j0dA1 GLN 80 HB3 0.02 -0.04 0.17 -0.04 2.02 2.13 1j0dA1 GLN 80 HG2 0.02 0.11 -0.28 -0.04 2.40 2.21 1j0dA1 GLN 80 HG3 0.03 0.06 -0.04 -0.04 2.39 2.39 1j0dA1 GLN 80 HE21 0.01 0.25 0.26 -0.04 6.97 7.45 1j0dA1 GLN 80 HE22 0.01 0.08 -0.02 -0.04 7.69 7.72 1j0dA1 THR 81 H 0.00 0.02 -0.41 -0.55 8.28 7.34 1j0dA1 THR 81 HA 0.01 0.12 0.28 -0.75 4.39 4.05 1j0dA1 THR 81 HB -0.01 0.12 -0.21 -0.04 4.32 4.19 1j0dA1 THR 81 HG23 -0.05 -0.00 -0.31 -0.04 1.22 0.82 1j0dA1 ARG 82 H 0.02 0.09 -0.54 -0.55 8.46 7.48 1j0dA1 ARG 82 HA 0.02 0.14 0.39 -0.75 4.34 4.14 1j0dA1 ARG 82 HB2 0.02 0.07 0.03 -0.04 1.90 1.98 1j0dA1 ARG 82 HB3 0.03 0.03 0.13 -0.04 1.80 1.95 1j0dA1 ARG 82 HG2 0.06 0.01 -0.04 -0.04 1.67 1.66 1j0dA1 ARG 82 HG3 0.07 -0.04 0.02 -0.04 1.67 1.68 1j0dA1 ARG 82 HD2 0.07 0.02 -0.46 -0.04 3.22 2.80 1j0dA1 ARG 82 HD3 0.15 0.11 -0.04 -0.04 3.22 3.40 1j0dA1 MET 83 H 0.02 0.28 -0.22 -0.55 8.47 8.01 1j0dA1 MET 83 HA 0.03 0.21 0.57 -0.75 4.52 4.57 1j0dA1 MET 83 HB2 0.02 -0.07 0.04 -0.04 2.15 2.10 1j0dA1 MET 83 HB3 0.02 -0.02 -0.08 -0.04 2.03 1.91 1j0dA1 MET 83 HG2 0.04 0.21 -0.03 -0.04 2.63 2.80 1j0dA1 MET 83 HG3 0.04 0.04 -0.04 -0.04 2.56 2.56 1j0dA1 MET 83 HE3 0.01 -0.07 -0.08 -0.04 2.10 1.92 1j0dA1 VAL 84 H 0.02 0.43 -0.21 -0.55 8.24 7.93 1j0dA1 VAL 84 HA 0.02 0.05 0.38 -0.75 4.13 3.83 1j0dA1 VAL 84 HB 0.03 0.03 0.06 -0.04 2.12 2.19 1j0dA1 VAL 84 HG13 0.05 0.01 -0.28 -0.04 0.97 0.71 1j0dA1 VAL 84 HG23 0.05 0.02 -0.05 -0.04 0.95 0.93 1j0dA1 ALA 85 H 0.02 0.33 -0.42 -0.55 8.40 7.78 1j0dA1 ALA 85 HA 0.01 0.06 0.26 -0.75 4.34 3.93 1j0dA1 ALA 85 HB3 0.01 0.08 0.04 -0.04 1.41 1.50 1j0dA1 ALA 86 H 0.01 0.16 -0.55 -0.55 8.40 7.48 1j0dA1 ALA 86 HA -0.00 0.13 0.46 -0.75 4.34 4.18 1j0dA1 ALA 86 HB3 0.00 0.02 0.00 -0.04 1.41 1.40 1j0dA1 LEU 87 H 0.00 0.52 -0.08 -0.55 8.37 8.27 1j0dA1 LEU 87 HA -0.00 0.03 0.35 -0.75 4.35 3.97 1j0dA1 LEU 87 HB2 0.00 -0.04 0.08 -0.04 1.64 1.65 1j0dA1 LEU 87 HB3 0.00 0.08 0.09 -0.04 1.64 1.77 1j0dA1 LEU 87 HG -0.01 -0.09 -0.06 -0.04 1.64 1.44 1j0dA1 LEU 87 HD13 -0.05 0.01 -0.25 -0.04 0.93 0.60 1j0dA1 LEU 87 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.85 1j0dA1 ALA 88 H -0.00 0.38 -0.62 -0.55 8.40 7.61 1j0dA1 ALA 88 HA -0.03 0.03 0.37 -0.75 4.34 3.96 1j0dA1 ALA 88 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.28 1j0dA1 ALA 89 H -0.01 0.44 -0.06 -0.55 8.40 8.23 1j0dA1 ALA 89 HA -0.02 0.08 0.42 -0.75 4.34 4.07 1j0dA1 ALA 89 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 1j0dA1 LYS 90 H -0.01 0.31 -0.56 -0.55 8.42 7.61 1j0dA1 LYS 90 HA 0.00 0.10 0.64 -0.75 4.32 4.31 1j0dA1 LYS 90 HB2 0.00 -0.04 0.00 -0.04 1.87 1.79 1j0dA1 LYS 90 HB3 0.01 0.03 0.09 -0.04 1.79 1.87 1j0dA1 LYS 90 HG2 0.06 0.05 -0.20 -0.04 1.46 1.33 1j0dA1 LYS 90 HG3 0.02 -0.03 0.00 -0.04 1.46 1.42 1j0dA1 LYS 90 HD2 0.01 -0.09 -0.05 -0.04 1.69 1.52 1j0dA1 LYS 90 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 1j0dA1 LYS 90 HE2 0.11 0.05 -0.05 -0.04 2.99 3.06 1j0dA1 LYS 90 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1j0dA1 LEU 91 H -0.03 0.61 0.04 -0.55 8.37 8.45 1j0dA1 LEU 91 HA -0.05 0.03 0.43 -0.75 4.35 4.01 1j0dA1 LEU 91 HB2 -0.07 0.05 0.10 -0.04 1.64 1.68 1j0dA1 LEU 91 HB3 -0.10 -0.00 0.08 -0.04 1.64 1.58 1j0dA1 LEU 91 HG -0.11 0.03 0.07 -0.04 1.64 1.59 1j0dA1 LEU 91 HD13 -0.19 -0.04 -0.03 -0.04 0.93 0.63 1j0dA1 LEU 91 HD23 -0.34 -0.00 -0.02 -0.04 0.89 0.49 1j0dA1 GLY 92 H -0.02 0.08 -1.10 -0.55 8.43 6.84 1j0dA1 GLY 92 HA2 -0.03 0.03 0.22 -0.51 4.01 3.72 1j0dA1 GLY 92 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.80 1j0dA1 LYS 93 H -0.04 0.48 -0.00 -0.55 8.42 8.30 1j0dA1 LYS 93 HA -0.07 0.21 0.85 -0.75 4.32 4.56 1j0dA1 LYS 93 HB2 -0.04 -0.14 -0.11 -0.04 1.87 1.54 1j0dA1 LYS 93 HB3 -0.03 0.03 0.01 -0.04 1.79 1.76 1j0dA1 LYS 93 HG2 -0.04 0.13 -0.72 -0.04 1.46 0.79 1j0dA1 LYS 93 HG3 -0.04 -0.15 -0.21 -0.04 1.46 1.02 1j0dA1 LYS 93 HD2 0.02 0.05 -0.06 -0.04 1.69 1.66 1j0dA1 LYS 93 HD3 -0.02 0.12 0.02 -0.04 1.68 1.76 1j0dA1 LYS 93 HE2 -0.02 0.08 -0.03 -0.04 2.99 2.97 1j0dA1 LYS 93 HE3 -0.01 -0.18 -0.12 -0.04 2.99 2.65 1j0dA1 LYS 94 H -0.20 0.63 0.35 -0.55 8.42 8.65 1j0dA1 LYS 94 HA -0.17 0.17 0.68 -0.75 4.32 4.25 1j0dA1 LYS 94 HB2 -1.15 -0.07 0.00 -0.04 1.87 0.62 1j0dA1 LYS 94 HB3 -0.56 -0.06 -0.01 -0.04 1.79 1.12 1j0dA1 LYS 94 HG2 -0.37 0.07 -0.05 -0.04 1.46 1.07 1j0dA1 LYS 94 HG3 -0.97 -0.05 -0.07 -0.04 1.46 0.33 1j0dA1 LYS 94 HD2 -0.23 -0.05 -0.01 -0.04 1.69 1.36 1j0dA1 LYS 94 HD3 -0.18 0.08 -0.02 -0.04 1.68 1.52 1j0dA1 LYS 94 HE2 -0.13 0.04 -0.05 -0.04 2.99 2.81 1j0dA1 LYS 94 HE3 -0.16 -0.03 -0.04 -0.04 2.99 2.72 1j0dA1 CYS 95 H -0.05 0.27 0.19 -0.55 8.50 8.36 1j0dA1 CYS 95 HA 0.04 0.31 1.12 -0.75 4.58 5.29 1j0dA1 CYS 95 HB2 0.00 0.08 -0.18 -0.04 2.97 2.82 1j0dA1 CYS 95 HB3 -0.00 0.07 0.09 -0.04 2.97 3.10 1j0dA1 VAL 96 H 0.07 0.57 0.25 -0.55 8.24 8.57 1j0dA1 VAL 96 HA 0.04 0.24 1.03 -0.75 4.13 4.69 1j0dA1 VAL 96 HB 0.05 -0.04 0.09 -0.04 2.12 2.18 1j0dA1 VAL 96 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 1j0dA1 VAL 96 HG23 0.09 0.00 -0.13 -0.04 0.95 0.87 1j0dA1 LEU 97 H 0.03 0.65 0.12 -0.55 8.37 8.61 1j0dA1 LEU 97 HA 0.05 0.19 1.06 -0.75 4.35 4.89 1j0dA1 LEU 97 HB2 0.01 0.03 -0.08 -0.04 1.64 1.56 1j0dA1 LEU 97 HB3 0.01 -0.09 -0.19 -0.04 1.64 1.33 1j0dA1 LEU 97 HG 0.03 0.00 -0.45 -0.04 1.64 1.18 1j0dA1 LEU 97 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1j0dA1 LEU 97 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.70 1j0dA1 ILE 98 H 0.05 0.48 0.29 -0.55 8.25 8.52 1j0dA1 ILE 98 HA 0.01 0.29 0.83 -0.75 4.18 4.56 1j0dA1 ILE 98 HB 0.07 -0.10 0.27 -0.04 1.89 2.08 1j0dA1 ILE 98 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 1j0dA1 ILE 98 HG13 0.07 0.07 -0.07 -0.04 1.21 1.24 1j0dA1 ILE 98 HG23 0.03 -0.04 -0.17 -0.04 0.93 0.70 1j0dA1 ILE 98 HD13 0.15 -0.04 -0.24 -0.04 0.88 0.71 1j0dA1 GLN 99 H -0.03 0.87 0.30 -0.55 8.47 9.06 1j0dA1 GLN 99 HA -0.17 0.22 0.81 -0.75 4.36 4.47 1j0dA1 GLN 99 HB2 -0.03 -0.03 0.17 -0.04 2.15 2.23 1j0dA1 GLN 99 HB3 -0.06 -0.03 -0.09 -0.04 2.02 1.80 1j0dA1 GLN 99 HG2 -0.02 0.08 -0.21 -0.04 2.40 2.21 1j0dA1 GLN 99 HG3 -0.02 0.07 -0.10 -0.04 2.39 2.29 1j0dA1 GLN 99 HE21 -0.02 -0.16 -0.28 -0.04 6.97 6.47 1j0dA1 GLN 99 HE22 -0.01 0.09 -0.22 -0.04 7.69 7.51 1j0dA1 GLU 100 H -0.36 0.37 0.19 -0.55 8.60 8.25 1j0dA1 GLU 100 HA -0.01 0.10 0.41 -0.75 4.29 4.04 1j0dA1 GLU 100 HB2 -0.71 -0.13 -0.14 -0.04 2.09 1.07 1j0dA1 GLU 100 HB3 0.21 0.25 -0.19 -0.04 1.99 2.21 1j0dA1 GLU 100 HG2 0.04 -0.05 -0.11 -0.04 2.34 2.17 1j0dA1 GLU 100 HG3 -0.11 0.00 -0.04 -0.04 2.34 2.15 1j0dA1 ASP 101 H 0.15 0.60 -0.02 -0.55 8.40 8.58 1j0dA1 ASP 101 HA 0.15 -0.01 0.77 -0.75 4.63 4.79 1j0dA1 ASP 101 HB2 0.09 0.07 0.20 -0.04 2.71 3.03 1j0dA1 ASP 101 HB3 0.14 0.25 0.16 -0.04 2.70 3.21 1j0dA1 TRP 102 H 0.37 0.20 -0.09 -0.55 7.97 7.91 1j0dA1 TRP 102 HA 0.24 0.03 0.53 -0.75 4.62 4.66 1j0dA1 TRP 102 HB2 0.35 -0.10 0.04 -0.04 3.23 3.48 1j0dA1 TRP 102 HB3 0.43 -0.00 0.07 -0.04 3.23 3.69 1j0dA1 TRP 102 HD1 0.14 0.08 -0.98 -0.04 7.22 6.42 1j0dA1 TRP 102 HE1 0.01 0.14 -0.19 -0.04 10.20 10.12 1j0dA1 TRP 102 HE3 0.16 -0.01 0.00 -0.04 7.59 7.70 1j0dA1 TRP 102 HZ2 -0.08 0.09 0.00 -0.04 7.44 7.41 1j0dA1 TRP 102 HZ3 0.07 -0.10 0.04 -0.04 7.13 7.10 1j0dA1 TRP 102 HH2 -0.06 -0.03 0.03 -0.04 7.19 7.10 1j0dA1 VAL 103 H 0.24 0.10 -0.20 -0.55 8.24 7.84 1j0dA1 VAL 103 HA 0.09 0.38 1.03 -0.75 4.13 4.87 1j0dA1 VAL 103 HB 0.03 -0.11 0.01 -0.04 2.12 2.00 1j0dA1 VAL 103 HG13 -0.14 0.06 -0.31 -0.04 0.97 0.55 1j0dA1 VAL 103 HG23 0.15 -0.00 -0.27 -0.04 0.95 0.79 1j0dA1 PRO 104 HA -0.05 0.06 0.46 -0.51 4.44 4.40 1j0dA1 PRO 104 HB2 -0.07 0.01 0.15 -0.04 2.28 2.32 1j0dA1 PRO 104 HB3 -0.04 0.03 0.05 -0.04 2.02 2.03 1j0dA1 PRO 104 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1j0dA1 PRO 104 HG3 -0.00 0.03 -0.00 -0.04 2.03 2.01 1j0dA1 PRO 104 HD2 -0.07 0.16 0.12 -0.04 3.68 3.84 1j0dA1 PRO 104 HD3 0.01 0.17 0.12 -0.04 3.65 3.92 1j0dA1 ILE 105 H -0.17 0.24 0.25 -0.55 8.25 8.02 1j0dA1 ILE 105 HA -0.52 0.05 0.30 -0.75 4.18 3.25 1j0dA1 ILE 105 HB -0.15 -0.03 0.14 -0.04 1.89 1.81 1j0dA1 ILE 105 HG12 -1.07 -0.05 0.04 -0.04 1.49 0.36 1j0dA1 ILE 105 HG13 -0.27 0.20 0.19 -0.04 1.21 1.30 1j0dA1 ILE 105 HG23 -0.22 0.04 -0.21 -0.04 0.93 0.49 1j0dA1 ILE 105 HD13 0.03 -0.01 0.04 -0.04 0.88 0.89 1j0dA1 PRO 106 HA -0.05 0.07 0.41 -0.51 4.44 4.36 1j0dA1 PRO 106 HB2 0.02 -0.14 0.07 -0.04 2.28 2.19 1j0dA1 PRO 106 HB3 0.01 0.03 0.13 -0.04 2.02 2.16 1j0dA1 PRO 106 HG2 0.27 0.03 0.12 -0.04 2.03 2.41 1j0dA1 PRO 106 HG3 0.08 0.13 0.14 -0.04 2.03 2.34 1j0dA1 PRO 106 HD2 -0.26 0.03 0.19 -0.04 3.68 3.60 1j0dA1 PRO 106 HD3 -0.23 0.30 0.21 -0.04 3.65 3.89 1j0dA1 GLU 107 H -0.05 0.18 0.19 -0.55 8.60 8.37 1j0dA1 GLU 107 HA -0.04 0.14 0.44 -0.75 4.29 4.08 1j0dA1 GLU 107 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 1j0dA1 GLU 107 HB3 -0.04 0.06 0.15 -0.04 1.99 2.12 1j0dA1 GLU 107 HG2 -0.06 -0.14 0.07 -0.04 2.34 2.16 1j0dA1 GLU 107 HG3 -0.05 0.06 -0.00 -0.04 2.34 2.31 1j0dA1 ALA 108 H -0.07 0.07 -0.25 -0.55 8.40 7.60 1j0dA1 ALA 108 HA -0.04 0.18 0.55 -0.75 4.34 4.28 1j0dA1 ALA 108 HB3 -0.10 0.02 0.04 -0.04 1.41 1.32 1j0dA1 GLU 109 H -0.03 0.41 -0.44 -0.55 8.60 8.00 1j0dA1 GLU 109 HA 0.03 0.19 0.83 -0.75 4.29 4.59 1j0dA1 GLU 109 HB2 -0.03 0.08 0.05 -0.04 2.09 2.15 1j0dA1 GLU 109 HB3 0.07 0.02 0.23 -0.04 1.99 2.27 1j0dA1 GLU 109 HG2 0.07 -0.13 -0.18 -0.04 2.34 2.05 1j0dA1 GLU 109 HG3 0.10 0.08 0.09 -0.04 2.34 2.58 1j0dA1 LYS 110 H -0.01 0.29 -0.26 -0.55 8.42 7.89 1j0dA1 LYS 110 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1j0dA1 LYS 110 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 1j0dA1 LYS 110 HB3 -0.03 0.10 0.07 -0.04 1.79 1.89 1j0dA1 LYS 110 HG2 -0.01 0.29 0.13 -0.04 1.46 1.83 1j0dA1 LYS 110 HG3 -0.00 -0.06 -0.03 -0.04 1.46 1.33 1j0dA1 LYS 110 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.62 1j0dA1 LYS 110 HD3 -0.02 -0.05 0.11 -0.04 1.68 1.68 1j0dA1 LYS 110 HE2 -0.02 0.15 0.10 -0.04 2.99 3.18 1j0dA1 LYS 110 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.93 1j0dA1 ASP 111 H 0.01 0.18 -0.23 -0.55 8.40 7.81 1j0dA1 ASP 111 HA 0.02 0.19 0.68 -0.75 4.63 4.77 1j0dA1 ASP 111 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1j0dA1 ASP 111 HB3 0.01 0.03 0.19 -0.04 2.70 2.90 1j0dA1 VAL 112 H 0.06 0.22 -0.66 -0.55 8.24 7.31 1j0dA1 VAL 112 HA 0.02 0.14 0.63 -0.75 4.13 4.17 1j0dA1 VAL 112 HB 0.04 0.01 0.00 -0.04 2.12 2.14 1j0dA1 VAL 112 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 1j0dA1 VAL 112 HG23 0.02 0.00 -0.24 -0.04 0.95 0.70 1j0dA1 TYR 113 H 0.13 0.79 0.24 -0.55 8.29 8.90 1j0dA1 TYR 113 HA -0.06 -0.03 0.37 -0.75 4.56 4.09 1j0dA1 TYR 113 HB2 -0.09 0.29 0.22 -0.04 3.06 3.45 1j0dA1 TYR 113 HB3 -0.04 0.01 0.07 -0.04 2.98 2.98 1j0dA1 TYR 113 HD2 -0.19 0.13 0.02 -0.04 7.15 7.06 1j0dA1 TYR 113 HE2 -0.31 -0.07 0.02 -0.04 6.85 6.46 1j0dA1 ASN 114 H 0.07 0.04 -0.55 -0.55 8.53 7.55 1j0dA1 ASN 114 HA -0.00 0.20 0.99 -0.75 4.76 5.19 1j0dA1 ASN 114 HB2 0.05 0.03 -0.01 -0.04 2.88 2.91 1j0dA1 ASN 114 HB3 0.04 0.03 0.11 -0.04 2.79 2.92 1j0dA1 ASN 114 HD21 0.09 -0.02 -0.00 -0.04 7.03 7.06 1j0dA1 ASN 114 HD22 0.07 0.09 0.02 -0.04 7.74 7.88 1j0dA1 ARG 115 H 0.00 0.48 0.06 -0.55 8.46 8.46 1j0dA1 ARG 115 HA 0.00 0.23 0.94 -0.75 4.34 4.75 1j0dA1 ARG 115 HB2 0.01 0.00 0.03 -0.04 1.90 1.90 1j0dA1 ARG 115 HB3 0.01 0.01 -0.04 -0.04 1.80 1.73 1j0dA1 ARG 115 HG2 0.02 -0.18 -0.09 -0.04 1.67 1.38 1j0dA1 ARG 115 HG3 0.01 0.02 0.06 -0.04 1.67 1.73 1j0dA1 ARG 115 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 1j0dA1 ARG 115 HD3 0.02 0.29 -0.11 -0.04 3.22 3.37 1j0dA1 VAL 116 H -0.03 0.37 0.07 -0.55 8.24 8.11 1j0dA1 VAL 116 HA -0.00 0.22 0.76 -0.75 4.13 4.36 1j0dA1 VAL 116 HB -0.02 0.01 -0.10 -0.04 2.12 1.97 1j0dA1 VAL 116 HG13 0.00 -0.04 0.07 -0.04 0.97 0.96 1j0dA1 VAL 116 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 1j0dA1 GLY 117 H -0.01 0.15 0.09 -0.55 8.43 8.11 1j0dA1 GLY 117 HA2 -0.03 0.21 0.37 -0.51 4.01 4.05 1j0dA1 GLY 117 HA3 -0.05 -0.05 0.37 -0.51 4.01 3.78 1j0dA1 ASN 118 H -0.04 0.10 0.11 -0.55 8.53 8.15 1j0dA1 ASN 118 HA 0.01 0.06 0.38 -0.75 4.76 4.46 1j0dA1 ASN 118 HB2 -0.02 -0.01 -0.00 -0.04 2.88 2.81 1j0dA1 ASN 118 HB3 0.01 0.08 -0.05 -0.04 2.79 2.79 1j0dA1 ASN 118 HD21 0.01 -0.17 -0.01 -0.04 7.03 6.82 1j0dA1 ASN 118 HD22 0.01 0.20 0.02 -0.04 7.74 7.93 1j0dA1 ILE 119 H -0.05 0.20 -0.07 -0.55 8.25 7.79 1j0dA1 ILE 119 HA -0.01 -0.02 0.31 -0.75 4.18 3.71 1j0dA1 ILE 119 HB -0.05 0.21 0.17 -0.04 1.89 2.19 1j0dA1 ILE 119 HG12 -0.01 0.00 -0.09 -0.04 1.49 1.36 1j0dA1 ILE 119 HG13 -0.01 -0.11 0.03 -0.04 1.21 1.07 1j0dA1 ILE 119 HG23 -0.03 0.13 -0.34 -0.04 0.93 0.64 1j0dA1 ILE 119 HD13 -0.01 0.09 0.06 -0.04 0.88 0.99 1j0dA1 GLU 120 H -0.01 0.24 -0.68 -0.55 8.60 7.60 1j0dA1 GLU 120 HA 0.01 0.12 0.31 -0.75 4.29 3.97 1j0dA1 GLU 120 HB2 0.00 0.13 -0.11 -0.04 2.09 2.07 1j0dA1 GLU 120 HB3 0.02 0.07 -0.01 -0.04 1.99 2.02 1j0dA1 GLU 120 HG2 0.02 -0.06 -0.24 -0.04 2.34 2.02 1j0dA1 GLU 120 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 1j0dA1 LEU 121 H 0.03 0.33 -0.10 -0.55 8.37 8.09 1j0dA1 LEU 121 HA 0.04 0.03 0.35 -0.75 4.35 4.03 1j0dA1 LEU 121 HB2 0.06 0.05 0.08 -0.04 1.64 1.79 1j0dA1 LEU 121 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 1j0dA1 LEU 121 HG 0.06 0.25 0.06 -0.04 1.64 1.97 1j0dA1 LEU 121 HD13 0.20 -0.03 -0.06 -0.04 0.93 1.00 1j0dA1 LEU 121 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1j0dA1 SER 122 H 0.02 0.53 -0.30 -0.55 8.46 8.16 1j0dA1 SER 122 HA 0.02 0.02 0.34 -0.75 4.49 4.11 1j0dA1 SER 122 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.89 1j0dA1 SER 122 HB3 0.01 0.15 -0.07 -0.04 3.93 3.98 1j0dA1 ARG 123 H 0.01 0.48 -0.46 -0.55 8.46 7.93 1j0dA1 ARG 123 HA 0.01 0.08 0.62 -0.75 4.34 4.29 1j0dA1 ARG 123 HB2 0.01 0.23 0.24 -0.04 1.90 2.34 1j0dA1 ARG 123 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 1j0dA1 ARG 123 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 1j0dA1 ARG 123 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1j0dA1 ARG 123 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 1j0dA1 ARG 123 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 1j0dA1 ILE 124 H 0.02 0.37 0.01 -0.55 8.25 8.10 1j0dA1 ILE 124 HA 0.01 0.05 0.47 -0.75 4.18 3.95 1j0dA1 ILE 124 HB 0.02 0.08 0.14 -0.04 1.89 2.08 1j0dA1 ILE 124 HG12 0.01 -0.00 0.02 -0.04 1.49 1.48 1j0dA1 ILE 124 HG13 0.02 0.15 -0.02 -0.04 1.21 1.32 1j0dA1 ILE 124 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 1j0dA1 ILE 124 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.80 1j0dA1 MET 125 H 0.01 0.30 -0.44 -0.55 8.47 7.79 1j0dA1 MET 125 HA -0.00 0.11 0.55 -0.75 4.52 4.42 1j0dA1 MET 125 HB2 0.01 0.02 -0.02 -0.04 2.15 2.12 1j0dA1 MET 125 HB3 0.00 0.05 0.04 -0.04 2.03 2.08 1j0dA1 MET 125 HG2 -0.00 0.01 -0.06 -0.04 2.63 2.53 1j0dA1 MET 125 HG3 0.01 0.12 -0.05 -0.04 2.56 2.60 1j0dA1 MET 125 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 1j0dA1 GLY 126 H 0.00 0.33 -0.84 -0.55 8.43 7.37 1j0dA1 GLY 126 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 1j0dA1 GLY 126 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 1j0dA1 ALA 127 H 0.00 0.28 -0.06 -0.55 8.40 8.07 1j0dA1 ALA 127 HA 0.00 0.14 0.71 -0.75 4.34 4.44 1j0dA1 ALA 127 HB3 0.01 -0.03 -0.07 -0.04 1.41 1.28 1j0dA1 ASP 128 H 0.02 1.13 0.44 -0.55 8.40 9.45 1j0dA1 ASP 128 HA 0.02 0.11 0.64 -0.75 4.63 4.64 1j0dA1 ASP 128 HB2 0.03 0.06 0.14 -0.04 2.71 2.91 1j0dA1 ASP 128 HB3 0.04 -0.11 0.38 -0.04 2.70 2.97 1j0dA1 VAL 129 H 0.01 0.39 0.10 -0.55 8.24 8.20 1j0dA1 VAL 129 HA 0.01 0.04 0.59 -0.75 4.13 4.02 1j0dA1 VAL 129 HB 0.01 0.02 0.15 -0.04 2.12 2.25 1j0dA1 VAL 129 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 1j0dA1 VAL 129 HG23 0.01 0.08 -0.14 -0.04 0.95 0.85 1j0dA1 ARG 130 H 0.01 0.87 0.40 -0.55 8.46 9.19 1j0dA1 ARG 130 HA 0.01 0.17 0.94 -0.75 4.34 4.71 1j0dA1 ARG 130 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 1j0dA1 ARG 130 HB3 0.02 -0.05 -0.05 -0.04 1.80 1.67 1j0dA1 ARG 130 HG2 0.02 0.04 -0.13 -0.04 1.67 1.56 1j0dA1 ARG 130 HG3 0.02 0.08 -0.34 -0.04 1.67 1.38 1j0dA1 ARG 130 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.05 1j0dA1 ARG 130 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.08 1j0dA1 VAL 131 H 0.01 0.25 0.13 -0.55 8.24 8.08 1j0dA1 VAL 131 HA 0.00 0.13 0.77 -0.75 4.13 4.28 1j0dA1 VAL 131 HB 0.02 -0.02 0.20 -0.04 2.12 2.28 1j0dA1 VAL 131 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1j0dA1 VAL 131 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1j0dA1 ILE 132 H 0.01 0.38 0.14 -0.55 8.25 8.23 1j0dA1 ILE 132 HA 0.03 0.20 0.84 -0.75 4.18 4.49 1j0dA1 ILE 132 HB 0.03 0.06 -0.10 -0.04 1.89 1.84 1j0dA1 ILE 132 HG12 0.05 -0.26 0.13 -0.04 1.49 1.37 1j0dA1 ILE 132 HG13 0.04 0.13 0.07 -0.04 1.21 1.41 1j0dA1 ILE 132 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 1j0dA1 ILE 132 HD13 0.05 0.00 -0.00 -0.04 0.88 0.89 1j0dA1 GLU 133 H 0.05 0.12 0.17 -0.55 8.60 8.39 1j0dA1 GLU 133 HA 0.07 0.23 0.78 -0.75 4.29 4.61 1j0dA1 GLU 133 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 1j0dA1 GLU 133 HB3 0.05 0.03 0.10 -0.04 1.99 2.12 1j0dA1 GLU 133 HG2 0.04 -0.00 -0.02 -0.04 2.34 2.31 1j0dA1 GLU 133 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1j0dA1 ASP 134 H 0.08 -0.04 -0.04 -0.55 8.40 7.84 1j0dA1 ASP 134 HA 0.10 0.05 0.37 -0.75 4.63 4.39 1j0dA1 ASP 134 HB2 0.14 -0.06 -0.01 -0.04 2.71 2.74 1j0dA1 ASP 134 HB3 0.13 0.07 0.05 -0.04 2.70 2.91 1j0dA1 GLY 135 H 0.12 0.04 0.14 -0.55 8.43 8.18 1j0dA1 GLY 135 HA2 0.28 0.51 0.56 -0.51 4.01 4.85 1j0dA1 GLY 135 HA3 0.15 0.02 0.37 -0.51 4.01 4.03 1j0dA1 PHE 136 H 0.22 0.20 0.16 -0.55 8.34 8.36 1j0dA1 PHE 136 HA -1.69 -0.06 0.37 -0.75 4.62 2.48 1j0dA1 PHE 136 HB2 -0.12 0.22 0.26 -0.04 3.15 3.47 1j0dA1 PHE 136 HB3 -0.19 0.03 0.15 -0.04 3.06 3.01 1j0dA1 PHE 136 HD2 -0.85 0.01 -0.00 -0.04 7.28 6.39 1j0dA1 PHE 136 HE2 -0.72 -0.05 -0.04 -0.04 7.38 6.52 1j0dA1 PHE 136 HZ -0.41 -0.10 -0.01 -0.04 7.32 6.76 1j0dA1 ASP 137 H -2.42 0.14 0.10 -0.55 8.40 5.67 1j0dA1 ASP 137 HA -1.00 0.01 0.44 -0.75 4.63 3.33 1j0dA1 ASP 137 HB2 -0.32 0.31 -0.05 -0.04 2.71 2.61 1j0dA1 ASP 137 HB3 -0.26 0.01 -0.09 -0.04 2.70 2.31 1j0dA1 ILE 138 H -0.65 0.17 0.11 -0.55 8.25 7.34 1j0dA1 ILE 138 HA -0.40 0.12 0.77 -0.75 4.18 3.91 1j0dA1 ILE 138 HB -0.15 -0.02 0.16 -0.04 1.89 1.83 1j0dA1 ILE 138 HG12 -0.27 -0.05 0.00 -0.04 1.49 1.12 1j0dA1 ILE 138 HG13 -0.16 0.09 -0.33 -0.04 1.21 0.76 1j0dA1 ILE 138 HG23 -0.39 -0.00 -0.10 -0.04 0.93 0.40 1j0dA1 ILE 138 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.63 1j0dA1 GLY 139 H -0.26 -0.00 -0.24 -0.55 8.43 7.38 1j0dA1 GLY 139 HA2 -0.10 0.19 0.72 -0.51 4.01 4.31 1j0dA1 GLY 139 HA3 -0.11 0.07 0.26 -0.51 4.01 3.72 1j0dA1 MET 140 H -0.05 0.15 0.11 -0.55 8.47 8.13 1j0dA1 MET 140 HA -0.08 -0.04 0.39 -0.75 4.52 4.03 1j0dA1 MET 140 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 1j0dA1 MET 140 HB3 0.03 0.05 -0.01 -0.04 2.03 2.06 1j0dA1 MET 140 HG2 -0.03 -0.02 0.10 -0.04 2.63 2.64 1j0dA1 MET 140 HG3 -0.01 0.10 0.03 -0.04 2.56 2.64 1j0dA1 MET 140 HE3 0.05 0.02 -0.02 -0.04 2.10 2.11 1j0dA1 ARG 141 H -0.01 0.06 0.20 -0.55 8.46 8.15 1j0dA1 ARG 141 HA 0.04 0.24 0.87 -0.75 4.34 4.75 1j0dA1 ARG 141 HB2 0.11 -0.09 0.07 -0.04 1.90 1.95 1j0dA1 ARG 141 HB3 0.12 -0.08 0.05 -0.04 1.80 1.85 1j0dA1 ARG 141 HG2 0.06 0.23 -0.04 -0.04 1.67 1.87 1j0dA1 ARG 141 HG3 0.25 -0.03 -0.03 -0.04 1.67 1.81 1j0dA1 ARG 141 HD2 0.01 0.06 -0.20 -0.04 3.22 3.05 1j0dA1 ARG 141 HD3 -0.02 0.00 -0.15 -0.04 3.22 3.01 1j0dA1 LYS 142 H 0.06 0.21 0.14 -0.55 8.42 8.28 1j0dA1 LYS 142 HA 0.06 0.14 0.39 -0.75 4.32 4.15 1j0dA1 LYS 142 HB2 0.04 0.09 0.11 -0.04 1.87 2.06 1j0dA1 LYS 142 HB3 0.05 -0.07 0.15 -0.04 1.79 1.88 1j0dA1 LYS 142 HG2 0.04 -0.02 -0.31 -0.04 1.46 1.13 1j0dA1 LYS 142 HG3 0.03 0.05 -0.02 -0.04 1.46 1.48 1j0dA1 LYS 142 HD2 0.02 0.04 -0.01 -0.04 1.69 1.71 1j0dA1 LYS 142 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 1j0dA1 LYS 142 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 1j0dA1 LYS 142 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.89 1j0dA1 SER 143 H 0.09 0.10 -0.05 -0.55 8.46 8.05 1j0dA1 SER 143 HA 0.05 0.11 0.31 -0.75 4.49 4.21 1j0dA1 SER 143 HB2 0.06 0.09 -0.01 -0.04 3.95 4.06 1j0dA1 SER 143 HB3 0.07 0.00 0.07 -0.04 3.93 4.03 1j0dA1 PHE 144 H 0.23 0.03 -0.67 -0.55 8.34 7.37 1j0dA1 PHE 144 HA 0.01 0.08 0.29 -0.75 4.62 4.25 1j0dA1 PHE 144 HB2 0.03 -0.14 0.05 -0.04 3.15 3.05 1j0dA1 PHE 144 HB3 0.01 0.19 0.16 -0.04 3.06 3.38 1j0dA1 PHE 144 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.12 1j0dA1 PHE 144 HE2 -0.02 0.10 -0.27 -0.04 7.38 7.14 1j0dA1 PHE 144 HZ -0.03 -0.07 -0.26 -0.04 7.32 6.92 1j0dA1 ALA 145 H 0.16 0.31 0.02 -0.55 8.40 8.35 1j0dA1 ALA 145 HA -0.16 0.04 0.32 -0.75 4.34 3.80 1j0dA1 ALA 145 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1j0dA1 ASN 146 H 0.01 0.48 -0.37 -0.55 8.53 8.10 1j0dA1 ASN 146 HA -0.02 0.05 0.37 -0.75 4.76 4.41 1j0dA1 ASN 146 HB2 0.01 0.09 0.10 -0.04 2.88 3.04 1j0dA1 ASN 146 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.71 1j0dA1 ASN 146 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1j0dA1 ASN 146 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1j0dA1 ALA 147 H -0.05 0.57 -0.08 -0.55 8.40 8.29 1j0dA1 ALA 147 HA -0.04 0.01 0.49 -0.75 4.34 4.04 1j0dA1 ALA 147 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1j0dA1 LEU 148 H -0.20 0.39 -0.24 -0.55 8.37 7.78 1j0dA1 LEU 148 HA -0.15 0.02 0.35 -0.75 4.35 3.81 1j0dA1 LEU 148 HB2 -0.21 0.08 0.11 -0.04 1.64 1.57 1j0dA1 LEU 148 HB3 -0.16 0.04 -0.04 -0.04 1.64 1.44 1j0dA1 LEU 148 HG -0.74 0.02 -0.15 -0.04 1.64 0.73 1j0dA1 LEU 148 HD13 -0.34 -0.02 -0.09 -0.04 0.93 0.44 1j0dA1 LEU 148 HD23 -0.24 0.01 -0.19 -0.04 0.89 0.43 1j0dA1 GLN 149 H -0.08 0.32 -0.44 -0.55 8.47 7.73 1j0dA1 GLN 149 HA -0.05 0.11 0.56 -0.75 4.36 4.23 1j0dA1 GLN 149 HB2 -0.04 -0.00 0.05 -0.04 2.15 2.12 1j0dA1 GLN 149 HB3 -0.04 0.09 0.15 -0.04 2.02 2.18 1j0dA1 GLN 149 HG2 -0.02 -0.05 -0.04 -0.04 2.40 2.24 1j0dA1 GLN 149 HG3 -0.03 0.01 -0.20 -0.04 2.39 2.13 1j0dA1 GLN 149 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1j0dA1 GLN 149 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.55 1j0dA1 GLU 150 H -0.04 0.65 0.09 -0.55 8.60 8.75 1j0dA1 GLU 150 HA -0.03 0.03 0.35 -0.75 4.29 3.88 1j0dA1 GLU 150 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1j0dA1 GLU 150 HB3 -0.03 -0.01 0.24 -0.04 1.99 2.15 1j0dA1 GLU 150 HG2 -0.01 0.02 -0.28 -0.04 2.34 2.03 1j0dA1 GLU 150 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1j0dA1 LEU 151 H -0.05 0.58 -0.06 -0.55 8.37 8.30 1j0dA1 LEU 151 HA 0.02 0.04 0.38 -0.75 4.35 4.04 1j0dA1 LEU 151 HB2 -0.08 0.13 0.08 -0.04 1.64 1.73 1j0dA1 LEU 151 HB3 -0.10 -0.05 -0.09 -0.04 1.64 1.35 1j0dA1 LEU 151 HG -0.23 -0.00 -0.04 -0.04 1.64 1.33 1j0dA1 LEU 151 HD13 -0.03 0.04 0.00 -0.04 0.93 0.90 1j0dA1 LEU 151 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1j0dA1 GLU 152 H -0.05 0.31 -0.39 -0.55 8.60 7.92 1j0dA1 GLU 152 HA -0.04 0.11 0.41 -0.75 4.29 4.02 1j0dA1 GLU 152 HB2 -0.03 0.12 0.21 -0.04 2.09 2.34 1j0dA1 GLU 152 HB3 -0.04 0.01 0.14 -0.04 1.99 2.06 1j0dA1 GLU 152 HG2 -0.03 -0.05 0.11 -0.04 2.34 2.33 1j0dA1 GLU 152 HG3 -0.02 0.13 0.21 -0.04 2.34 2.62 1j0dA1 ASP 153 H -0.06 0.33 -0.79 -0.55 8.40 7.33 1j0dA1 ASP 153 HA -0.06 0.08 0.77 -0.75 4.63 4.67 1j0dA1 ASP 153 HB2 -0.04 0.19 0.19 -0.04 2.71 3.01 1j0dA1 ASP 153 HB3 -0.04 -0.11 0.04 -0.04 2.70 2.55 1j0dA1 ALA 154 H -0.12 0.36 0.06 -0.55 8.40 8.16 1j0dA1 ALA 154 HA -0.12 0.05 0.57 -0.75 4.34 4.09 1j0dA1 ALA 154 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 1j0dA1 GLY 155 H -0.21 0.10 -0.68 -0.55 8.43 7.09 1j0dA1 GLY 155 HA2 -0.14 0.05 0.20 -0.51 4.01 3.62 1j0dA1 GLY 155 HA3 -0.22 0.09 0.62 -0.51 4.01 3.99 1j0dA1 HIS 156 H -0.18 0.22 0.04 -0.55 8.41 7.95 1j0dA1 HIS 156 HA 0.02 0.24 0.86 -0.75 4.63 5.00 1j0dA1 HIS 156 HB2 -0.20 -0.06 -0.18 -0.04 3.26 2.78 1j0dA1 HIS 156 HB3 -0.04 -0.18 0.05 -0.04 3.20 2.98 1j0dA1 HIS 156 HD2 -0.25 -0.11 -0.05 -0.04 6.97 6.51 1j0dA1 HIS 156 HE1 0.06 0.01 -0.10 -0.04 7.75 7.67 1j0dA1 LYS 157 H 0.20 -0.01 0.07 -0.55 8.42 8.12 1j0dA1 LYS 157 HA 0.08 0.26 0.90 -0.75 4.32 4.81 1j0dA1 LYS 157 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 1j0dA1 LYS 157 HB3 0.08 0.02 0.47 -0.04 1.79 2.32 1j0dA1 LYS 157 HG2 -0.06 0.11 0.12 -0.04 1.46 1.58 1j0dA1 LYS 157 HG3 0.02 -0.02 0.11 -0.04 1.46 1.53 1j0dA1 LYS 157 HD2 0.02 0.32 0.02 -0.04 1.69 2.01 1j0dA1 LYS 157 HD3 0.01 -0.05 -0.21 -0.04 1.68 1.39 1j0dA1 LYS 157 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 1j0dA1 LYS 157 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1j0dA1 PRO 158 HA 0.18 0.21 0.53 -0.51 4.44 4.86 1j0dA1 PRO 158 HB2 -0.02 0.03 -0.06 -0.04 2.28 2.18 1j0dA1 PRO 158 HB3 0.01 -0.02 -0.10 -0.04 2.02 1.88 1j0dA1 PRO 158 HG2 -0.06 0.01 -0.05 -0.04 2.03 1.90 1j0dA1 PRO 158 HG3 -0.10 -0.03 -0.06 -0.04 2.03 1.80 1j0dA1 PRO 158 HD2 0.03 0.23 -0.00 -0.04 3.68 3.89 1j0dA1 PRO 158 HD3 0.06 0.00 -0.61 -0.04 3.65 3.05 1j0dA1 TYR 159 H 0.18 0.63 0.41 -0.55 8.29 8.96 1j0dA1 TYR 159 HA -0.11 0.22 0.86 -0.75 4.56 4.79 1j0dA1 TYR 159 HB2 -0.21 0.10 0.02 -0.04 3.06 2.93 1j0dA1 TYR 159 HB3 -0.08 -0.15 0.16 -0.04 2.98 2.87 1j0dA1 TYR 159 HD2 -0.92 -0.03 -0.15 -0.04 7.15 6.02 1j0dA1 TYR 159 HE2 -0.16 -0.03 -0.10 -0.04 6.85 6.52 1j0dA1 PRO 160 HA 0.03 0.07 0.61 -0.51 4.44 4.64 1j0dA1 PRO 160 HB2 0.11 -0.07 -0.00 -0.04 2.28 2.27 1j0dA1 PRO 160 HB3 -0.16 0.02 0.02 -0.04 2.02 1.86 1j0dA1 PRO 160 HG2 -0.41 -0.02 0.18 -0.04 2.03 1.74 1j0dA1 PRO 160 HG3 -0.22 0.06 0.08 -0.04 2.03 1.90 1j0dA1 PRO 160 HD2 -0.82 0.14 0.22 -0.04 3.68 3.18 1j0dA1 PRO 160 HD3 -0.21 0.28 0.12 -0.04 3.65 3.79 1j0dA1 ILE 161 H 0.35 0.83 0.35 -0.55 8.25 9.23 1j0dA1 ILE 161 HA 0.20 0.17 0.94 -0.75 4.18 4.74 1j0dA1 ILE 161 HB 0.17 -0.01 0.08 -0.04 1.89 2.08 1j0dA1 ILE 161 HG12 0.32 0.06 -0.21 -0.04 1.49 1.62 1j0dA1 ILE 161 HG13 0.26 0.13 -0.27 -0.04 1.21 1.29 1j0dA1 ILE 161 HG23 0.11 -0.03 -0.06 -0.04 0.93 0.92 1j0dA1 ILE 161 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.82 1j0dA1 PRO 162 HA -0.71 0.05 0.41 -0.51 4.44 3.67 1j0dA1 PRO 162 HB2 -0.18 -0.01 0.03 -0.04 2.28 2.07 1j0dA1 PRO 162 HB3 -0.33 0.09 0.04 -0.04 2.02 1.78 1j0dA1 PRO 162 HG2 0.01 -0.19 -0.09 -0.04 2.03 1.72 1j0dA1 PRO 162 HG3 -0.03 0.12 -0.12 -0.04 2.03 1.95 1j0dA1 PRO 162 HD2 0.13 0.19 0.17 -0.04 3.68 4.13 1j0dA1 PRO 162 HD3 0.05 0.25 -0.17 -0.04 3.65 3.74 1j0dA1 ALA 163 H -0.18 0.15 0.15 -0.55 8.40 7.98 1j0dA1 ALA 163 HA 0.01 0.14 0.56 -0.75 4.34 4.29 1j0dA1 ALA 163 HB3 0.18 0.02 0.12 -0.04 1.41 1.69 1j0dA1 GLY 164 H 0.04 0.15 0.27 -0.55 8.43 8.35 1j0dA1 GLY 164 HA2 0.02 -0.02 0.40 -0.51 4.01 3.90 1j0dA1 GLY 164 HA3 0.03 -0.06 0.45 -0.51 4.01 3.92 1j0dA1 CYS 165 H 0.02 0.51 -0.56 -0.55 8.50 7.91 1j0dA1 CYS 165 HA 0.07 0.09 0.18 -0.75 4.58 4.16 1j0dA1 CYS 165 HB2 0.02 0.15 -0.03 -0.04 2.97 3.06 1j0dA1 CYS 165 HB3 0.00 0.04 0.09 -0.04 2.97 3.06 1j0dA1 SER 166 H 0.01 0.26 -0.73 -0.55 8.46 7.46 1j0dA1 SER 166 HA -0.01 0.09 0.40 -0.75 4.49 4.22 1j0dA1 SER 166 HB2 -0.02 0.07 0.08 -0.04 3.95 4.03 1j0dA1 SER 166 HB3 -0.03 0.13 -0.06 -0.04 3.93 3.93 1j0dA1 GLU 167 H -0.02 0.03 -0.11 -0.55 8.60 7.96 1j0dA1 GLU 167 HA -0.02 0.15 0.45 -0.75 4.29 4.12 1j0dA1 GLU 167 HB2 -0.06 -0.09 0.01 -0.04 2.09 1.90 1j0dA1 GLU 167 HB3 -0.04 0.06 0.02 -0.04 1.99 1.98 1j0dA1 GLU 167 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.26 1j0dA1 GLU 167 HG3 -0.07 -0.09 -0.00 -0.04 2.34 2.14 1j0dA1 HIS 168 H 0.10 -0.10 -0.56 -0.55 8.41 7.30 1j0dA1 HIS 168 HA -0.05 0.08 0.36 -0.75 4.63 4.27 1j0dA1 HIS 168 HB2 -0.00 -0.07 0.06 -0.04 3.26 3.21 1j0dA1 HIS 168 HB3 0.02 0.13 0.03 -0.04 3.20 3.34 1j0dA1 HIS 168 HD2 0.06 0.06 0.07 -0.04 6.97 7.12 1j0dA1 HIS 168 HE1 -0.14 0.12 0.03 -0.04 7.75 7.72 1j0dA1 LYS 169 H -0.21 0.16 0.18 -0.55 8.42 8.00 1j0dA1 LYS 169 HA 0.02 0.15 0.41 -0.75 4.32 4.15 1j0dA1 LYS 169 HB2 -0.16 0.01 0.16 -0.04 1.87 1.85 1j0dA1 LYS 169 HB3 -0.35 0.01 0.10 -0.04 1.79 1.50 1j0dA1 LYS 169 HG2 -0.06 0.02 -0.05 -0.04 1.46 1.33 1j0dA1 LYS 169 HG3 -0.01 0.00 0.11 -0.04 1.46 1.52 1j0dA1 LYS 169 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 1j0dA1 LYS 169 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 1j0dA1 LYS 169 HE2 -0.25 0.03 -0.02 -0.04 2.99 2.71 1j0dA1 LYS 169 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1j0dA1 TYR 170 H 0.61 0.03 -0.27 -0.55 8.29 8.10 1j0dA1 TYR 170 HA -0.01 0.23 0.89 -0.75 4.56 4.92 1j0dA1 TYR 170 HB2 -0.10 -0.03 -0.04 -0.04 3.06 2.85 1j0dA1 TYR 170 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 1j0dA1 TYR 170 HD2 0.13 0.08 -0.01 -0.04 7.15 7.32 1j0dA1 TYR 170 HE2 0.27 0.02 -0.00 -0.04 6.85 7.09 1j0dA1 GLY 171 H 0.12 0.38 -0.36 -0.55 8.43 8.03 1j0dA1 GLY 171 HA2 -0.02 -0.04 0.32 -0.51 4.01 3.76 1j0dA1 GLY 171 HA3 0.03 0.43 0.37 -0.51 4.01 4.33 1j0dA1 GLY 172 H -0.01 0.20 -0.35 -0.55 8.43 7.72 1j0dA1 GLY 172 HA2 -0.04 0.08 0.57 -0.51 4.01 4.11 1j0dA1 GLY 172 HA3 -0.07 0.09 0.20 -0.51 4.01 3.72 1j0dA1 LEU 173 H -0.15 0.28 -0.17 -0.55 8.37 7.78 1j0dA1 LEU 173 HA -0.35 0.06 0.36 -0.75 4.35 3.66 1j0dA1 LEU 173 HB2 -0.47 0.11 0.14 -0.04 1.64 1.38 1j0dA1 LEU 173 HB3 -0.98 0.05 0.04 -0.04 1.64 0.71 1j0dA1 LEU 173 HG -0.25 -0.11 0.12 -0.04 1.64 1.36 1j0dA1 LEU 173 HD13 -0.54 0.03 0.07 -0.04 0.93 0.46 1j0dA1 LEU 173 HD23 -0.79 0.01 0.02 -0.04 0.89 0.09 1j0dA1 GLY 174 H -0.21 0.25 -0.27 -0.55 8.43 7.66 1j0dA1 GLY 174 HA2 -0.27 0.16 0.31 -0.51 4.01 3.70 1j0dA1 GLY 174 HA3 -0.12 0.01 0.15 -0.51 4.01 3.54 1j0dA1 PHE 175 H 0.12 0.28 -0.15 -0.55 8.34 8.02 1j0dA1 PHE 175 HA 0.03 0.06 0.68 -0.75 4.62 4.63 1j0dA1 PHE 175 HB2 -0.14 0.12 0.17 -0.04 3.15 3.25 1j0dA1 PHE 175 HB3 -0.15 -0.03 0.07 -0.04 3.06 2.92 1j0dA1 PHE 175 HD2 -0.49 0.06 -0.03 -0.04 7.28 6.77 1j0dA1 PHE 175 HE2 -0.37 0.04 -0.05 -0.04 7.38 6.96 1j0dA1 PHE 175 HZ -0.14 -0.11 0.03 -0.04 7.32 7.06 1j0dA1 VAL 176 H -0.09 0.50 -0.39 -0.55 8.24 7.71 1j0dA1 VAL 176 HA 0.03 0.12 0.53 -0.75 4.13 4.06 1j0dA1 VAL 176 HB -0.17 0.24 0.16 -0.04 2.12 2.30 1j0dA1 VAL 176 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.85 1j0dA1 VAL 176 HG23 -0.09 0.08 -0.02 -0.04 0.95 0.88 1j0dA1 GLY 177 H -0.12 0.41 -0.24 -0.55 8.43 7.94 1j0dA1 GLY 177 HA2 0.02 0.07 0.44 -0.51 4.01 4.03 1j0dA1 GLY 177 HA3 -0.02 0.14 0.27 -0.51 4.01 3.88 1j0dA1 PHE 178 H 0.07 0.08 -0.36 -0.55 8.34 7.57 1j0dA1 PHE 178 HA -0.10 0.03 0.38 -0.75 4.62 4.18 1j0dA1 PHE 178 HB2 -0.34 -0.05 0.10 -0.04 3.15 2.82 1j0dA1 PHE 178 HB3 0.09 0.29 0.16 -0.04 3.06 3.55 1j0dA1 PHE 178 HD2 -0.00 0.04 -0.14 -0.04 7.28 7.14 1j0dA1 PHE 178 HE2 0.03 0.00 -0.12 -0.04 7.38 7.25 1j0dA1 PHE 178 HZ -0.03 -0.01 -0.10 -0.04 7.32 7.14 1j0dA1 ALA 179 H 0.25 0.46 -0.26 -0.55 8.40 8.30 1j0dA1 ALA 179 HA 0.11 -0.02 0.30 -0.75 4.34 3.97 1j0dA1 ALA 179 HB3 0.20 0.09 -0.02 -0.04 1.41 1.64 1j0dA1 ASP 180 H 0.09 0.35 -0.37 -0.55 8.40 7.92 1j0dA1 ASP 180 HA 0.14 0.03 0.33 -0.75 4.63 4.38 1j0dA1 ASP 180 HB2 0.04 0.21 0.17 -0.04 2.71 3.08 1j0dA1 ASP 180 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.68 1j0dA1 GLU 181 H -0.06 0.55 -0.14 -0.55 8.60 8.40 1j0dA1 GLU 181 HA -0.07 -0.00 0.36 -0.75 4.29 3.82 1j0dA1 GLU 181 HB2 -0.24 0.14 0.20 -0.04 2.09 2.14 1j0dA1 GLU 181 HB3 -0.18 -0.04 -0.04 -0.04 1.99 1.69 1j0dA1 GLU 181 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 1j0dA1 GLU 181 HG3 -0.05 0.14 0.05 -0.04 2.34 2.44 1j0dA1 VAL 182 H -0.26 0.60 -0.22 -0.55 8.24 7.81 1j0dA1 VAL 182 HA -0.19 -0.04 0.35 -0.75 4.13 3.50 1j0dA1 VAL 182 HB -0.14 0.21 0.17 -0.04 2.12 2.32 1j0dA1 VAL 182 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.69 1j0dA1 VAL 182 HG23 -0.52 0.01 -0.08 -0.04 0.95 0.32 1j0dA1 ILE 183 H -0.17 0.60 -0.02 -0.55 8.25 8.11 1j0dA1 ILE 183 HA -0.15 -0.00 0.42 -0.75 4.18 3.69 1j0dA1 ILE 183 HB -0.42 0.14 0.16 -0.04 1.89 1.74 1j0dA1 ILE 183 HG12 -1.51 0.01 0.00 -0.04 1.49 -0.05 1j0dA1 ILE 183 HG13 -0.41 -0.01 0.05 -0.04 1.21 0.80 1j0dA1 ILE 183 HG23 -0.24 -0.01 -0.16 -0.04 0.93 0.48 1j0dA1 ILE 183 HD13 -0.24 0.00 -0.03 -0.04 0.88 0.57 1j0dA1 ASN 184 H -0.09 0.48 -0.24 -0.55 8.53 8.14 1j0dA1 ASN 184 HA -0.05 0.05 0.53 -0.75 4.76 4.53 1j0dA1 ASN 184 HB2 -0.05 0.09 0.15 -0.04 2.88 3.03 1j0dA1 ASN 184 HB3 -0.03 -0.05 -0.01 -0.04 2.79 2.67 1j0dA1 ASN 184 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1j0dA1 ASN 184 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 1j0dA1 GLN 185 H -0.06 0.73 0.00 -0.55 8.47 8.60 1j0dA1 GLN 185 HA -0.02 -0.01 0.47 -0.75 4.36 4.05 1j0dA1 GLN 185 HB2 -0.02 0.07 0.12 -0.04 2.15 2.28 1j0dA1 GLN 185 HB3 0.02 -0.09 0.03 -0.04 2.02 1.94 1j0dA1 GLN 185 HG2 -0.03 -0.05 -0.01 -0.04 2.40 2.28 1j0dA1 GLN 185 HG3 -0.06 0.24 0.07 -0.04 2.39 2.59 1j0dA1 GLN 185 HE21 -0.03 0.36 -0.02 -0.04 6.97 7.24 1j0dA1 GLN 185 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.52 1j0dA1 GLU 186 H -0.03 0.47 -0.32 -0.55 8.60 8.18 1j0dA1 GLU 186 HA -0.18 -0.05 0.42 -0.75 4.29 3.73 1j0dA1 GLU 186 HB2 -0.09 0.15 0.16 -0.04 2.09 2.27 1j0dA1 GLU 186 HB3 -0.16 0.24 0.21 -0.04 1.99 2.23 1j0dA1 GLU 186 HG2 -0.03 -0.15 -0.00 -0.04 2.34 2.11 1j0dA1 GLU 186 HG3 0.08 0.38 0.01 -0.04 2.34 2.77 1j0dA1 VAL 187 H -0.06 0.31 -0.26 -0.55 8.24 7.68 1j0dA1 VAL 187 HA -0.06 0.04 0.47 -0.75 4.13 3.82 1j0dA1 VAL 187 HB -0.04 0.27 0.27 -0.04 2.12 2.57 1j0dA1 VAL 187 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1j0dA1 VAL 187 HG23 -0.05 0.02 0.08 -0.04 0.95 0.96 1j0dA1 GLU 188 H -0.04 0.36 -0.07 -0.55 8.60 8.31 1j0dA1 GLU 188 HA -0.03 0.08 0.47 -0.75 4.29 4.07 1j0dA1 GLU 188 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1j0dA1 GLU 188 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.97 1j0dA1 GLU 188 HG2 -0.02 0.11 0.16 -0.04 2.34 2.55 1j0dA1 GLU 188 HG3 -0.01 0.11 0.05 -0.04 2.34 2.45 1j0dA1 LEU 189 H -0.06 0.38 -0.33 -0.55 8.37 7.81 1j0dA1 LEU 189 HA -0.03 0.07 0.61 -0.75 4.35 4.25 1j0dA1 LEU 189 HB2 -0.17 0.05 0.10 -0.04 1.64 1.58 1j0dA1 LEU 189 HB3 -0.12 -0.08 -0.00 -0.04 1.64 1.40 1j0dA1 LEU 189 HG -0.00 0.16 0.02 -0.04 1.64 1.77 1j0dA1 LEU 189 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.72 1j0dA1 LEU 189 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1j0dA1 GLY 190 H -0.08 0.36 -0.27 -0.55 8.43 7.89 1j0dA1 GLY 190 HA2 -0.07 0.04 0.31 -0.51 4.01 3.79 1j0dA1 GLY 190 HA3 -0.06 0.03 0.52 -0.51 4.01 3.99 1j0dA1 ILE 191 H -0.20 0.25 -0.03 -0.55 8.25 7.72 1j0dA1 ILE 191 HA -0.16 0.19 0.81 -0.75 4.18 4.27 1j0dA1 ILE 191 HB -0.28 -0.04 0.05 -0.04 1.89 1.57 1j0dA1 ILE 191 HG12 -0.46 -0.02 -0.17 -0.04 1.49 0.79 1j0dA1 ILE 191 HG13 -0.90 -0.04 -0.55 -0.04 1.21 -0.31 1j0dA1 ILE 191 HG23 -0.12 0.05 -0.34 -0.04 0.93 0.49 1j0dA1 ILE 191 HD13 -0.80 -0.01 -0.18 -0.04 0.88 -0.15 1j0dA1 LYS 192 H -0.26 0.25 0.13 -0.55 8.42 7.99 1j0dA1 LYS 192 HA -0.28 0.13 0.85 -0.75 4.32 4.26 1j0dA1 LYS 192 HB2 -0.12 0.02 -0.17 -0.04 1.87 1.56 1j0dA1 LYS 192 HB3 -0.10 -0.02 0.00 -0.04 1.79 1.64 1j0dA1 LYS 192 HG2 -0.04 0.09 -0.10 -0.04 1.46 1.37 1j0dA1 LYS 192 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 1j0dA1 LYS 192 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.54 1j0dA1 LYS 192 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1j0dA1 LYS 192 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1j0dA1 LYS 192 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1j0dA1 PHE 193 H -0.11 0.14 0.07 -0.55 8.34 7.89 1j0dA1 PHE 193 HA -0.05 0.15 0.77 -0.75 4.62 4.73 1j0dA1 PHE 193 HB2 -0.04 -0.02 0.03 -0.04 3.15 3.08 1j0dA1 PHE 193 HB3 -0.02 0.04 0.02 -0.04 3.06 3.06 1j0dA1 PHE 193 HD2 -0.11 0.02 -0.23 -0.04 7.28 6.93 1j0dA1 PHE 193 HE2 -0.59 0.03 -0.21 -0.04 7.38 6.56 1j0dA1 PHE 193 HZ -0.39 0.02 -0.19 -0.04 7.32 6.72 1j0dA1 ASP 194 H 0.13 0.54 0.40 -0.55 8.40 8.92 1j0dA1 ASP 194 HA 0.09 0.12 0.61 -0.75 4.63 4.69 1j0dA1 ASP 194 HB2 0.11 -0.05 0.07 -0.04 2.71 2.81 1j0dA1 ASP 194 HB3 0.11 0.00 0.05 -0.04 2.70 2.82 1j0dA1 LYS 195 H 0.15 0.23 0.21 -0.55 8.42 8.45 1j0dA1 LYS 195 HA 0.17 0.33 0.84 -0.75 4.32 4.91 1j0dA1 LYS 195 HB2 0.21 -0.13 -0.08 -0.04 1.87 1.83 1j0dA1 LYS 195 HB3 0.32 0.02 -0.03 -0.04 1.79 2.06 1j0dA1 LYS 195 HG2 0.28 -0.11 -0.57 -0.04 1.46 1.01 1j0dA1 LYS 195 HG3 0.62 -0.04 -0.16 -0.04 1.46 1.84 1j0dA1 LYS 195 HD2 0.29 -0.01 -0.03 -0.04 1.69 1.90 1j0dA1 LYS 195 HD3 0.20 0.21 0.22 -0.04 1.68 2.26 1j0dA1 LYS 195 HE2 0.15 -0.02 -0.06 -0.04 2.99 3.02 1j0dA1 LYS 195 HE3 0.21 -0.05 -0.06 -0.04 2.99 3.04 1j0dA1 ILE 196 H 0.14 0.84 0.25 -0.55 8.25 8.93 1j0dA1 ILE 196 HA 0.05 0.24 1.00 -0.75 4.18 4.71 1j0dA1 ILE 196 HB 0.09 -0.02 -0.02 -0.04 1.89 1.90 1j0dA1 ILE 196 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.38 1j0dA1 ILE 196 HG13 0.08 -0.01 -0.57 -0.04 1.21 0.68 1j0dA1 ILE 196 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.75 1j0dA1 ILE 196 HD13 0.11 -0.00 -0.14 -0.04 0.88 0.80 1j0dA1 VAL 197 H 0.06 0.46 0.13 -0.55 8.24 8.34 1j0dA1 VAL 197 HA 0.08 0.38 1.01 -0.75 4.13 4.85 1j0dA1 VAL 197 HB 0.19 -0.08 0.07 -0.04 2.12 2.27 1j0dA1 VAL 197 HG13 0.13 -0.02 -0.14 -0.04 0.97 0.90 1j0dA1 VAL 197 HG23 0.20 0.01 -0.17 -0.04 0.95 0.96 1j0dA1 VAL 198 H 0.00 0.59 0.34 -0.55 8.24 8.62 1j0dA1 VAL 198 HA -0.20 0.07 0.84 -0.75 4.13 4.09 1j0dA1 VAL 198 HB -0.19 0.10 -0.26 -0.04 2.12 1.74 1j0dA1 VAL 198 HG13 -0.13 0.01 -0.15 -0.04 0.97 0.66 1j0dA1 VAL 198 HG23 -0.30 0.05 -0.02 -0.04 0.95 0.64 1j0dA1 CYS 199 H -0.12 0.12 0.19 -0.55 8.50 8.14 1j0dA1 CYS 199 HA 0.03 0.30 0.59 -0.75 4.58 4.75 1j0dA1 CYS 199 HB2 0.03 0.04 0.10 -0.04 2.97 3.10 1j0dA1 CYS 199 HB3 -0.01 -0.12 0.03 -0.04 2.97 2.83 1j0dA1 CYS 200 H 0.08 0.45 0.22 -0.55 8.50 8.70 1j0dA1 CYS 200 HA -0.00 -0.06 0.74 -0.75 4.58 4.51 1j0dA1 CYS 200 HB2 0.01 0.17 -0.31 -0.04 2.97 2.80 1j0dA1 CYS 200 HB3 0.09 0.01 -0.18 -0.04 2.97 2.86 1j0dA1 VAL 201 H 0.06 -0.03 0.07 -0.55 8.24 7.80 1j0dA1 VAL 201 HA 0.14 0.15 0.92 -0.75 4.13 4.58 1j0dA1 VAL 201 HB 0.28 -0.15 0.17 -0.04 2.12 2.38 1j0dA1 VAL 201 HG13 0.16 0.03 -0.07 -0.04 0.97 1.05 1j0dA1 VAL 201 HG23 0.39 -0.00 -0.24 -0.04 0.95 1.06 1j0dA1 THR 202 H 0.09 0.08 0.17 -0.55 8.28 8.07 1j0dA1 THR 202 HA -0.01 0.20 0.54 -0.75 4.39 4.36 1j0dA1 THR 202 HB 0.00 0.21 0.13 -0.04 4.32 4.62 1j0dA1 THR 202 HG23 0.12 -0.03 0.01 -0.04 1.22 1.28 1j0dA1 GLY 203 H -0.02 -0.19 -0.26 -0.55 8.43 7.41 1j0dA1 GLY 203 HA2 -0.07 -0.00 0.24 -0.51 4.01 3.68 1j0dA1 GLY 203 HA3 -0.05 0.35 0.51 -0.51 4.01 4.31 1j0dA1 SER 204 H -0.06 0.11 -0.23 -0.55 8.46 7.72 1j0dA1 SER 204 HA -0.09 0.17 0.30 -0.75 4.49 4.11 1j0dA1 SER 204 HB2 -0.03 0.26 -0.15 -0.04 3.95 3.99 1j0dA1 SER 204 HB3 -0.03 0.02 -0.04 -0.04 3.93 3.83 1j0dA1 THR 205 H -0.22 -0.06 -0.14 -0.55 8.28 7.31 1j0dA1 THR 205 HA -0.67 0.14 0.39 -0.75 4.39 3.50 1j0dA1 THR 205 HB -0.44 -0.06 0.10 -0.04 4.32 3.87 1j0dA1 THR 205 HG23 -1.63 0.03 -0.09 -0.04 1.22 -0.52 1j0dA1 THR 206 H -0.28 -0.01 -0.12 -0.55 8.28 7.32 1j0dA1 THR 206 HA -0.28 0.08 0.30 -0.75 4.39 3.74 1j0dA1 THR 206 HB -0.28 0.00 0.00 -0.04 4.32 4.01 1j0dA1 THR 206 HG23 -0.40 0.03 -0.20 -0.04 1.22 0.62 1j0dA1 ALA 207 H -0.25 0.47 -0.22 -0.55 8.40 7.85 1j0dA1 ALA 207 HA -0.40 0.04 0.38 -0.75 4.34 3.61 1j0dA1 ALA 207 HB3 -0.20 0.02 0.00 -0.04 1.41 1.19 1j0dA1 GLY 208 H -0.15 0.49 -0.23 -0.55 8.43 8.00 1j0dA1 GLY 208 HA2 -0.08 0.10 0.38 -0.51 4.01 3.90 1j0dA1 GLY 208 HA3 0.02 -0.03 0.31 -0.51 4.01 3.79 1j0dA1 ILE 209 H -0.10 0.47 -0.07 -0.55 8.25 8.00 1j0dA1 ILE 209 HA 0.13 0.10 0.38 -0.75 4.18 4.03 1j0dA1 ILE 209 HB -0.11 0.05 0.08 -0.04 1.89 1.87 1j0dA1 ILE 209 HG12 -0.01 -0.00 0.01 -0.04 1.49 1.44 1j0dA1 ILE 209 HG13 -0.21 0.20 0.05 -0.04 1.21 1.22 1j0dA1 ILE 209 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.87 1j0dA1 ILE 209 HD13 -0.43 -0.04 -0.14 -0.04 0.88 0.23 1j0dA1 LEU 210 H -0.18 0.65 -0.22 -0.55 8.37 8.07 1j0dA1 LEU 210 HA -0.01 0.00 0.41 -0.75 4.35 4.00 1j0dA1 LEU 210 HB2 -0.46 0.09 0.18 -0.04 1.64 1.41 1j0dA1 LEU 210 HB3 -0.59 -0.01 -0.07 -0.04 1.64 0.93 1j0dA1 LEU 210 HG -0.30 0.03 -0.05 -0.04 1.64 1.28 1j0dA1 LEU 210 HD13 -0.73 -0.03 -0.17 -0.04 0.93 -0.04 1j0dA1 LEU 210 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1j0dA1 ALA 211 H -0.24 0.66 0.01 -0.55 8.40 8.29 1j0dA1 ALA 211 HA 0.23 0.03 0.38 -0.75 4.34 4.23 1j0dA1 ALA 211 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 1j0dA1 GLY 212 H 0.02 0.57 -0.28 -0.55 8.43 8.19 1j0dA1 GLY 212 HA2 0.04 0.08 0.48 -0.51 4.01 4.10 1j0dA1 GLY 212 HA3 0.10 0.04 0.41 -0.51 4.01 4.05 1j0dA1 MET 213 H 0.12 0.80 0.05 -0.55 8.47 8.90 1j0dA1 MET 213 HA 0.30 0.04 0.33 -0.75 4.52 4.44 1j0dA1 MET 213 HB2 0.12 0.08 -0.02 -0.04 2.15 2.29 1j0dA1 MET 213 HB3 0.14 -0.07 -0.31 -0.04 2.03 1.74 1j0dA1 MET 213 HG2 0.14 0.23 0.12 -0.04 2.63 3.08 1j0dA1 MET 213 HG3 0.12 -0.06 -0.08 -0.04 2.56 2.49 1j0dA1 MET 213 HE3 0.09 0.01 -0.07 -0.04 2.10 2.08 1j0dA1 ALA 214 H 0.13 0.49 -0.62 -0.55 8.40 7.85 1j0dA1 ALA 214 HA -0.02 -0.20 0.43 -0.75 4.34 3.80 1j0dA1 ALA 214 HB3 0.10 0.10 0.07 -0.04 1.41 1.64 1j0dA1 GLN 215 H -0.04 0.59 -0.24 -0.55 8.47 8.23 1j0dA1 GLN 215 HA -0.16 0.02 0.39 -0.75 4.36 3.85 1j0dA1 GLN 215 HB2 -0.92 0.01 0.05 -0.04 2.15 1.25 1j0dA1 GLN 215 HB3 -0.47 -0.05 0.09 -0.04 2.02 1.55 1j0dA1 GLN 215 HG2 -0.09 -0.05 0.11 -0.04 2.40 2.32 1j0dA1 GLN 215 HG3 -0.07 0.20 0.33 -0.04 2.39 2.82 1j0dA1 GLN 215 HE21 0.06 -0.07 0.04 -0.04 6.97 6.97 1j0dA1 GLN 215 HE22 0.08 0.10 0.12 -0.04 7.69 7.94 1j0dA1 TYR 216 H 0.02 0.30 -0.60 -0.55 8.29 7.46 1j0dA1 TYR 216 HA 0.01 0.19 0.83 -0.75 4.56 4.84 1j0dA1 TYR 216 HB2 0.02 -0.01 0.04 -0.04 3.06 3.07 1j0dA1 TYR 216 HB3 0.02 -0.01 0.13 -0.04 2.98 3.08 1j0dA1 TYR 216 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 1j0dA1 TYR 216 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.65 1j0dA1 GLY 217 H 0.01 0.60 -0.20 -0.55 8.43 8.30 1j0dA1 GLY 217 HA2 -0.04 -0.03 0.39 -0.51 4.01 3.82 1j0dA1 GLY 217 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 1j0dA1 ARG 218 H 0.11 0.61 -0.23 -0.55 8.46 8.39 1j0dA1 ARG 218 HA 0.07 0.21 0.83 -0.75 4.34 4.69 1j0dA1 ARG 218 HB2 0.11 -0.07 0.04 -0.04 1.90 1.94 1j0dA1 ARG 218 HB3 0.08 0.00 0.11 -0.04 1.80 1.95 1j0dA1 ARG 218 HG2 0.14 0.17 -0.46 -0.04 1.67 1.48 1j0dA1 ARG 218 HG3 0.14 -0.05 -0.04 -0.04 1.67 1.69 1j0dA1 ARG 218 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1j0dA1 ARG 218 HD3 0.07 0.10 -0.02 -0.04 3.22 3.33 1j0dA1 GLN 219 H 0.03 0.18 -0.35 -0.55 8.47 7.78 1j0dA1 GLN 219 HA 0.12 0.07 0.30 -0.75 4.36 4.09 1j0dA1 GLN 219 HB2 0.12 0.02 -0.11 -0.04 2.15 2.14 1j0dA1 GLN 219 HB3 0.30 0.06 0.06 -0.04 2.02 2.40 1j0dA1 GLN 219 HG2 -0.27 0.07 -0.04 -0.04 2.40 2.11 1j0dA1 GLN 219 HG3 -0.03 -0.09 -0.09 -0.04 2.39 2.15 1j0dA1 GLN 219 HE21 -0.14 0.04 -0.04 -0.04 6.97 6.79 1j0dA1 GLN 219 HE22 -0.37 -0.01 -0.07 -0.04 7.69 7.20 1j0dA1 ASP 220 H 0.07 0.15 -0.42 -0.55 8.40 7.66 1j0dA1 ASP 220 HA 0.13 0.07 0.51 -0.75 4.63 4.59 1j0dA1 ASP 220 HB2 0.07 0.06 0.00 -0.04 2.71 2.81 1j0dA1 ASP 220 HB3 0.09 0.03 0.07 -0.04 2.70 2.85 1j0dA1 ASP 221 H 0.10 0.50 -0.36 -0.55 8.40 8.10 1j0dA1 ASP 221 HA 0.14 0.16 0.56 -0.75 4.63 4.74 1j0dA1 ASP 221 HB2 0.11 0.07 0.04 -0.04 2.71 2.88 1j0dA1 ASP 221 HB3 0.12 -0.10 -0.05 -0.04 2.70 2.63 1j0dA1 VAL 222 H 0.12 0.28 -0.39 -0.55 8.24 7.71 1j0dA1 VAL 222 HA 0.10 0.10 0.62 -0.75 4.13 4.20 1j0dA1 VAL 222 HB 0.10 0.12 0.12 -0.04 2.12 2.42 1j0dA1 VAL 222 HG13 0.01 -0.04 -0.17 -0.04 0.97 0.73 1j0dA1 VAL 222 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.87 1j0dA1 ILE 223 H 0.10 0.69 0.33 -0.55 8.25 8.82 1j0dA1 ILE 223 HA 0.14 0.16 0.90 -0.75 4.18 4.63 1j0dA1 ILE 223 HB 0.15 -0.03 0.07 -0.04 1.89 2.04 1j0dA1 ILE 223 HG12 0.17 0.02 -0.12 -0.04 1.49 1.52 1j0dA1 ILE 223 HG13 0.21 0.11 -0.51 -0.04 1.21 0.97 1j0dA1 ILE 223 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.69 1j0dA1 ILE 223 HD13 0.33 -0.01 -0.14 -0.04 0.88 1.01 1j0dA1 ALA 224 H 0.19 0.60 0.19 -0.55 8.40 8.84 1j0dA1 ALA 224 HA 0.06 0.26 0.86 -0.75 4.34 4.76 1j0dA1 ALA 224 HB3 0.20 -0.02 0.01 -0.04 1.41 1.56 1j0dA1 ILE 225 H 0.06 0.56 0.19 -0.55 8.25 8.51 1j0dA1 ILE 225 HA 0.12 0.19 0.88 -0.75 4.18 4.62 1j0dA1 ILE 225 HB 0.05 -0.17 0.06 -0.04 1.89 1.80 1j0dA1 ILE 225 HG12 0.06 0.02 -0.10 -0.04 1.49 1.42 1j0dA1 ILE 225 HG13 0.01 0.09 0.01 -0.04 1.21 1.27 1j0dA1 ILE 225 HG23 0.09 0.06 -0.17 -0.04 0.93 0.87 1j0dA1 ILE 225 HD13 0.06 0.03 -0.19 -0.04 0.88 0.73 1j0dA1 ASP 226 H 0.12 0.45 0.05 -0.55 8.40 8.47 1j0dA1 ASP 226 HA 0.11 0.17 0.57 -0.75 4.63 4.72 1j0dA1 ASP 226 HB2 0.08 0.08 -0.04 -0.04 2.71 2.79 1j0dA1 ASP 226 HB3 0.10 0.05 0.05 -0.04 2.70 2.85 1j0dA1 ALA 227 H 0.12 0.20 0.37 -0.55 8.40 8.55 1j0dA1 ALA 227 HA 0.08 0.23 0.70 -0.75 4.34 4.59 1j0dA1 ALA 227 HB3 0.05 0.05 0.08 -0.04 1.41 1.54 1j0dA1 SER 228 H 0.13 -0.04 0.25 -0.55 8.46 8.25 1j0dA1 SER 228 HA 0.08 0.19 0.76 -0.75 4.49 4.76 1j0dA1 SER 228 HB2 0.22 0.06 0.08 -0.04 3.95 4.27 1j0dA1 SER 228 HB3 0.15 -0.01 0.19 -0.04 3.93 4.22 1j0dA1 PHE 229 H 0.17 -0.01 -0.03 -0.55 8.34 7.91 1j0dA1 PHE 229 HA 0.02 0.03 0.19 -0.75 4.62 4.10 1j0dA1 PHE 229 HB2 -0.04 0.03 -0.45 -0.04 3.15 2.65 1j0dA1 PHE 229 HB3 -0.03 0.18 0.29 -0.04 3.06 3.45 1j0dA1 PHE 229 HD2 0.01 -0.08 -0.04 -0.04 7.28 7.13 1j0dA1 PHE 229 HE2 0.07 0.01 0.01 -0.04 7.38 7.43 1j0dA1 PHE 229 HZ 0.12 0.02 0.02 -0.04 7.32 7.44 1j0dA1 THR 230 H 0.07 -0.04 -0.36 -0.55 8.28 7.41 1j0dA1 THR 230 HA -0.09 0.28 0.78 -0.75 4.39 4.61 1j0dA1 THR 230 HB 0.00 -0.02 0.08 -0.04 4.32 4.35 1j0dA1 THR 230 HG23 0.17 0.09 -0.21 -0.04 1.22 1.22 1j0dA1 SER 231 H -0.11 0.28 -0.12 -0.55 8.46 7.96 1j0dA1 SER 231 HA -0.03 -0.00 0.33 -0.75 4.49 4.04 1j0dA1 SER 231 HB2 -0.09 -0.02 0.14 -0.04 3.95 3.95 1j0dA1 SER 231 HB3 -0.07 0.11 0.01 -0.04 3.93 3.94 1j0dA1 GLU 232 H -0.06 0.14 -0.06 -0.55 8.60 8.07 1j0dA1 GLU 232 HA -0.04 0.11 0.34 -0.75 4.29 3.95 1j0dA1 GLU 232 HB2 -0.03 0.09 -0.00 -0.04 2.09 2.10 1j0dA1 GLU 232 HB3 -0.04 0.08 0.10 -0.04 1.99 2.08 1j0dA1 GLU 232 HG2 -0.04 -0.28 0.06 -0.04 2.34 2.03 1j0dA1 GLU 232 HG3 -0.04 0.13 0.02 -0.04 2.34 2.41 1j0dA1 LYS 233 H -0.04 0.11 -0.09 -0.55 8.42 7.84 1j0dA1 LYS 233 HA -0.03 0.10 0.39 -0.75 4.32 4.03 1j0dA1 LYS 233 HB2 -0.07 0.02 0.04 -0.04 1.87 1.81 1j0dA1 LYS 233 HB3 -0.06 0.04 0.10 -0.04 1.79 1.83 1j0dA1 LYS 233 HG2 -0.04 0.04 0.09 -0.04 1.46 1.51 1j0dA1 LYS 233 HG3 -0.06 0.04 -0.04 -0.04 1.46 1.36 1j0dA1 LYS 233 HD2 -0.18 -0.05 -0.00 -0.04 1.69 1.41 1j0dA1 LYS 233 HD3 -0.13 0.08 0.03 -0.04 1.68 1.62 1j0dA1 LYS 233 HE2 -0.03 0.06 0.00 -0.04 2.99 2.98 1j0dA1 LYS 233 HE3 -0.21 -0.01 -0.00 -0.04 2.99 2.72 1j0dA1 THR 234 H -0.00 0.37 -0.05 -0.55 8.28 8.06 1j0dA1 THR 234 HA 0.01 0.04 0.36 -0.75 4.39 4.06 1j0dA1 THR 234 HB 0.04 0.10 0.10 -0.04 4.32 4.52 1j0dA1 THR 234 HG23 0.10 0.00 -0.22 -0.04 1.22 1.05 1j0dA1 LYS 235 H 0.02 0.79 -0.05 -0.55 8.42 8.62 1j0dA1 LYS 235 HA 0.21 -0.03 0.39 -0.75 4.32 4.14 1j0dA1 LYS 235 HB2 -0.12 -0.08 0.06 -0.04 1.87 1.69 1j0dA1 LYS 235 HB3 -0.04 0.12 0.09 -0.04 1.79 1.92 1j0dA1 LYS 235 HG2 -0.01 0.06 -0.28 -0.04 1.46 1.19 1j0dA1 LYS 235 HG3 -0.09 -0.06 -0.06 -0.04 1.46 1.21 1j0dA1 LYS 235 HD2 -0.12 -0.03 -0.03 -0.04 1.69 1.47 1j0dA1 LYS 235 HD3 -0.12 0.05 -0.01 -0.04 1.68 1.56 1j0dA1 LYS 235 HE2 -0.77 -0.01 0.03 -0.04 2.99 2.20 1j0dA1 LYS 235 HE3 -0.35 -0.07 0.02 -0.04 2.99 2.55 1j0dA1 GLU 236 H 0.02 0.71 -0.02 -0.55 8.60 8.77 1j0dA1 GLU 236 HA 0.05 0.07 0.44 -0.75 4.29 4.09 1j0dA1 GLU 236 HB2 -0.00 0.05 0.18 -0.04 2.09 2.27 1j0dA1 GLU 236 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1j0dA1 GLU 236 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1j0dA1 GLU 236 HG3 0.00 -0.02 0.03 -0.04 2.34 2.30 1j0dA1 GLN 237 H 0.01 0.87 0.02 -0.55 8.47 8.83 1j0dA1 GLN 237 HA -0.01 0.08 0.54 -0.75 4.36 4.21 1j0dA1 GLN 237 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.08 1j0dA1 GLN 237 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1j0dA1 GLN 237 HG2 -0.03 0.07 -0.15 -0.04 2.40 2.24 1j0dA1 GLN 237 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.33 1j0dA1 GLN 237 HE21 -0.06 0.15 0.13 -0.04 6.97 7.15 1j0dA1 GLN 237 HE22 -0.04 0.61 0.20 -0.04 7.69 8.42 1j0dA1 THR 238 H 0.05 0.60 -0.14 -0.55 8.28 8.25 1j0dA1 THR 238 HA -0.08 -0.04 0.40 -0.75 4.39 3.92 1j0dA1 THR 238 HB 0.22 0.17 0.12 -0.04 4.32 4.79 1j0dA1 THR 238 HG23 -0.49 -0.01 -0.15 -0.04 1.22 0.53 1j0dA1 LEU 239 H 0.12 0.56 -0.25 -0.55 8.37 8.26 1j0dA1 LEU 239 HA 0.04 -0.01 0.32 -0.75 4.35 3.94 1j0dA1 LEU 239 HB2 0.18 0.33 0.16 -0.04 1.64 2.27 1j0dA1 LEU 239 HB3 0.09 0.07 -0.05 -0.04 1.64 1.72 1j0dA1 LEU 239 HG 0.17 0.19 -0.17 -0.04 1.64 1.79 1j0dA1 LEU 239 HD13 0.43 -0.06 -0.27 -0.04 0.93 0.99 1j0dA1 LEU 239 HD23 0.11 0.02 -0.24 -0.04 0.89 0.74 1j0dA1 ARG 240 H 0.02 0.26 -0.46 -0.55 8.46 7.72 1j0dA1 ARG 240 HA 0.02 0.08 0.50 -0.75 4.34 4.18 1j0dA1 ARG 240 HB2 0.01 0.08 0.15 -0.04 1.90 2.09 1j0dA1 ARG 240 HB3 -0.01 0.08 0.23 -0.04 1.80 2.07 1j0dA1 ARG 240 HG2 -0.01 -0.00 -0.11 -0.04 1.67 1.51 1j0dA1 ARG 240 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1j0dA1 ARG 240 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1j0dA1 ARG 240 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1j0dA1 ILE 241 H -0.04 0.59 -0.01 -0.55 8.25 8.25 1j0dA1 ILE 241 HA -0.03 0.07 0.43 -0.75 4.18 3.90 1j0dA1 ILE 241 HB -0.10 0.02 0.07 -0.04 1.89 1.84 1j0dA1 ILE 241 HG12 -0.03 0.15 0.01 -0.04 1.49 1.58 1j0dA1 ILE 241 HG13 -0.04 0.26 0.11 -0.04 1.21 1.51 1j0dA1 ILE 241 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.70 1j0dA1 ILE 241 HD13 -0.05 -0.09 -0.16 -0.04 0.88 0.54 1j0dA1 ALA 242 H -0.14 0.58 -0.18 -0.55 8.40 8.11 1j0dA1 ALA 242 HA -0.25 0.02 0.36 -0.75 4.34 3.72 1j0dA1 ALA 242 HB3 -0.59 0.00 0.08 -0.04 1.41 0.87 1j0dA1 ASN 243 H -0.01 0.37 -0.33 -0.55 8.53 8.01 1j0dA1 ASN 243 HA 0.22 0.11 0.62 -0.75 4.76 4.95 1j0dA1 ASN 243 HB2 0.07 0.13 0.20 -0.04 2.88 3.24 1j0dA1 ASN 243 HB3 0.10 -0.01 0.05 -0.04 2.79 2.88 1j0dA1 ASN 243 HD21 0.21 0.35 0.19 -0.04 7.03 7.73 1j0dA1 ASN 243 HD22 0.11 0.39 0.18 -0.04 7.74 8.38 1j0dA1 ASN 244 H 0.01 0.40 -0.07 -0.55 8.53 8.32 1j0dA1 ASN 244 HA 0.04 0.07 0.52 -0.75 4.76 4.64 1j0dA1 ASN 244 HB2 0.01 0.04 0.20 -0.04 2.88 3.08 1j0dA1 ASN 244 HB3 0.03 -0.01 0.05 -0.04 2.79 2.83 1j0dA1 ASN 244 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.90 1j0dA1 ASN 244 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1j0dA1 THR 245 H -0.02 0.57 -0.03 -0.55 8.28 8.26 1j0dA1 THR 245 HA -0.03 0.01 0.37 -0.75 4.39 3.99 1j0dA1 THR 245 HB -0.07 0.13 -0.00 -0.04 4.32 4.33 1j0dA1 THR 245 HG23 -0.10 -0.00 -0.21 -0.04 1.22 0.86 1j0dA1 ALA 246 H 0.05 0.21 -0.60 -0.55 8.40 7.52 1j0dA1 ALA 246 HA 0.10 -0.07 0.40 -0.75 4.34 4.01 1j0dA1 ALA 246 HB3 0.25 0.12 0.14 -0.04 1.41 1.87 1j0dA1 LYS 247 H 0.07 0.31 -0.23 -0.55 8.42 8.02 1j0dA1 LYS 247 HA 0.07 0.13 0.41 -0.75 4.32 4.18 1j0dA1 LYS 247 HB2 0.07 0.08 0.22 -0.04 1.87 2.20 1j0dA1 LYS 247 HB3 0.07 -0.05 -0.02 -0.04 1.79 1.74 1j0dA1 LYS 247 HG2 0.06 0.03 0.03 -0.04 1.46 1.53 1j0dA1 LYS 247 HG3 0.07 0.14 0.11 -0.04 1.46 1.74 1j0dA1 LYS 247 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 1j0dA1 LYS 247 HD3 0.05 -0.05 0.04 -0.04 1.68 1.68 1j0dA1 LYS 247 HE2 0.06 0.04 -0.03 -0.04 2.99 3.02 1j0dA1 LYS 247 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1j0dA1 LEU 248 H 0.08 0.44 -0.00 -0.55 8.37 8.34 1j0dA1 LEU 248 HA 0.22 -0.02 0.31 -0.75 4.35 4.11 1j0dA1 LEU 248 HB2 -0.02 0.01 0.15 -0.04 1.64 1.74 1j0dA1 LEU 248 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 1j0dA1 LEU 248 HG 0.11 0.11 0.05 -0.04 1.64 1.86 1j0dA1 LEU 248 HD13 0.11 -0.03 0.04 -0.04 0.93 1.01 1j0dA1 LEU 248 HD23 0.31 -0.01 0.02 -0.04 0.89 1.17 1j0dA1 ILE 249 H 0.03 0.40 -0.21 -0.55 8.25 7.92 1j0dA1 ILE 249 HA 0.20 0.10 0.18 -0.75 4.18 3.91 1j0dA1 ILE 249 HB 0.03 0.00 -0.20 -0.04 1.89 1.68 1j0dA1 ILE 249 HG12 0.02 0.39 0.15 -0.04 1.49 2.00 1j0dA1 ILE 249 HG13 0.04 -0.18 0.06 -0.04 1.21 1.09 1j0dA1 ILE 249 HG23 -0.10 -0.04 -0.07 -0.04 0.93 0.68 1j0dA1 ILE 249 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.72 1j0dA1 GLY 250 H 0.07 0.35 -0.13 -0.55 8.43 8.17 1j0dA1 GLY 250 HA2 0.06 0.02 0.27 -0.51 4.01 3.85 1j0dA1 GLY 250 HA3 0.05 0.24 0.92 -0.51 4.01 4.71 1j0dA1 VAL 251 H 0.05 0.13 0.19 -0.55 8.24 8.07 1j0dA1 VAL 251 HA 0.03 -0.02 0.52 -0.75 4.13 3.90 1j0dA1 VAL 251 HB 0.10 0.01 0.19 -0.04 2.12 2.38 1j0dA1 VAL 251 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 1j0dA1 VAL 251 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 1j0dA1 GLU 252 H 0.03 0.04 0.21 -0.55 8.60 8.34 1j0dA1 GLU 252 HA 0.03 0.15 0.52 -0.75 4.29 4.23 1j0dA1 GLU 252 HB2 0.02 -0.09 0.19 -0.04 2.09 2.17 1j0dA1 GLU 252 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.89 1j0dA1 GLU 252 HG2 0.02 0.14 0.07 -0.04 2.34 2.53 1j0dA1 GLU 252 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 1j0dA1 HIS 253 H 0.07 0.01 0.05 -0.55 8.41 8.00 1j0dA1 HIS 253 HA -0.11 -0.04 0.34 -0.75 4.63 4.06 1j0dA1 HIS 253 HB2 -0.12 0.01 0.11 -0.04 3.26 3.22 1j0dA1 HIS 253 HB3 -0.18 0.00 -0.00 -0.04 3.20 2.98 1j0dA1 HIS 253 HD2 -0.13 0.00 0.01 -0.04 6.97 6.81 1j0dA1 HIS 253 HE1 -0.82 -0.10 -0.28 -0.04 7.75 6.51 1j0dA1 GLU 254 H -0.59 0.09 0.17 -0.55 8.60 7.72 1j0dA1 GLU 254 HA -0.02 0.23 0.95 -0.75 4.29 4.70 1j0dA1 GLU 254 HB2 -0.02 0.00 -0.02 -0.04 2.09 2.01 1j0dA1 GLU 254 HB3 -0.06 0.14 0.02 -0.04 1.99 2.05 1j0dA1 GLU 254 HG2 -0.18 -0.02 0.08 -0.04 2.34 2.17 1j0dA1 GLU 254 HG3 -0.21 -0.07 0.03 -0.04 2.34 2.04 1j0dA1 PHE 255 H 0.42 0.21 0.08 -0.55 8.34 8.49 1j0dA1 PHE 255 HA 0.15 0.08 0.69 -0.75 4.62 4.79 1j0dA1 PHE 255 HB2 0.09 0.04 0.09 -0.04 3.15 3.33 1j0dA1 PHE 255 HB3 0.15 -0.01 -0.05 -0.04 3.06 3.12 1j0dA1 PHE 255 HD2 0.11 0.01 -0.07 -0.04 7.28 7.29 1j0dA1 PHE 255 HE2 0.03 0.07 -0.12 -0.04 7.38 7.32 1j0dA1 PHE 255 HZ -0.02 0.06 -0.20 -0.04 7.32 7.12 1j0dA1 LYS 256 H 0.10 0.19 0.23 -0.55 8.42 8.39 1j0dA1 LYS 256 HA 0.08 0.18 0.76 -0.75 4.32 4.60 1j0dA1 LYS 256 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 1j0dA1 LYS 256 HB3 0.03 -0.02 0.10 -0.04 1.79 1.85 1j0dA1 LYS 256 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 1j0dA1 LYS 256 HG3 -0.04 0.09 -0.16 -0.04 1.46 1.31 1j0dA1 LYS 256 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1j0dA1 LYS 256 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1j0dA1 LYS 256 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1j0dA1 LYS 256 HE3 -0.08 0.04 -0.02 -0.04 2.99 2.89 1j0dA1 ASP 257 H 0.22 0.20 0.09 -0.55 8.40 8.37 1j0dA1 ASP 257 HA 0.12 0.06 0.32 -0.75 4.63 4.37 1j0dA1 ASP 257 HB2 0.04 0.20 -0.21 -0.04 2.71 2.70 1j0dA1 ASP 257 HB3 0.07 -0.02 -0.15 -0.04 2.70 2.55 1j0dA1 PHE 258 H -0.16 0.29 0.15 -0.55 8.34 8.07 1j0dA1 PHE 258 HA 0.11 0.16 0.52 -0.75 4.62 4.65 1j0dA1 PHE 258 HB2 0.09 0.07 0.04 -0.04 3.15 3.31 1j0dA1 PHE 258 HB3 0.13 0.08 -0.31 -0.04 3.06 2.92 1j0dA1 PHE 258 HD2 0.04 0.10 -0.33 -0.04 7.28 7.04 1j0dA1 PHE 258 HE2 -0.00 0.05 -0.12 -0.04 7.38 7.26 1j0dA1 PHE 258 HZ -0.01 -0.08 -0.15 -0.04 7.32 7.04 1j0dA1 THR 259 H 0.26 0.29 0.13 -0.55 8.28 8.41 1j0dA1 THR 259 HA -0.01 0.03 0.49 -0.75 4.39 4.14 1j0dA1 THR 259 HB 0.17 0.15 0.33 -0.04 4.32 4.93 1j0dA1 THR 259 HG23 0.07 -0.02 -0.07 -0.04 1.22 1.16 1j0dA1 LEU 260 H -0.13 0.21 0.17 -0.55 8.37 8.07 1j0dA1 LEU 260 HA 0.08 0.32 0.92 -0.75 4.35 4.92 1j0dA1 LEU 260 HB2 -0.44 0.05 -0.16 -0.04 1.64 1.04 1j0dA1 LEU 260 HB3 -0.29 0.02 0.16 -0.04 1.64 1.49 1j0dA1 LEU 260 HG -0.00 -0.09 -0.26 -0.04 1.64 1.24 1j0dA1 LEU 260 HD13 0.18 0.01 -0.22 -0.04 0.93 0.86 1j0dA1 LEU 260 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.73 1j0dA1 ASP 261 H 0.06 0.55 0.14 -0.55 8.40 8.60 1j0dA1 ASP 261 HA 0.01 0.07 0.57 -0.75 4.63 4.53 1j0dA1 ASP 261 HB2 0.04 0.12 0.09 -0.04 2.71 2.91 1j0dA1 ASP 261 HB3 0.18 -0.05 0.21 -0.04 2.70 2.99 1j0dA1 THR 262 H -0.02 0.30 0.29 -0.55 8.28 8.30 1j0dA1 THR 262 HA 0.07 0.04 0.71 -0.75 4.39 4.45 1j0dA1 THR 262 HB -0.01 -0.09 0.17 -0.04 4.32 4.35 1j0dA1 THR 262 HG23 -0.03 0.07 0.04 -0.04 1.22 1.25 1j0dA1 ARG 263 H -0.13 0.11 -0.28 -0.55 8.46 7.61 1j0dA1 ARG 263 HA -0.24 0.12 0.37 -0.75 4.34 3.83 1j0dA1 ARG 263 HB2 -1.10 -0.01 0.01 -0.04 1.90 0.76 1j0dA1 ARG 263 HB3 -1.00 0.07 0.02 -0.04 1.80 0.84 1j0dA1 ARG 263 HG2 -0.23 0.04 0.03 -0.04 1.67 1.47 1j0dA1 ARG 263 HG3 -0.19 -0.09 0.04 -0.04 1.67 1.38 1j0dA1 ARG 263 HD2 -0.30 0.03 -0.01 -0.04 3.22 2.90 1j0dA1 ARG 263 HD3 -0.13 0.05 -0.00 -0.04 3.22 3.09 1j0dA1 PHE 264 H 0.11 0.06 -0.38 -0.55 8.34 7.58 1j0dA1 PHE 264 HA 0.07 0.33 1.13 -0.75 4.62 5.40 1j0dA1 PHE 264 HB2 0.03 0.05 -0.06 -0.04 3.15 3.12 1j0dA1 PHE 264 HB3 0.03 -0.02 0.05 -0.04 3.06 3.08 1j0dA1 PHE 264 HD2 0.02 0.03 -0.12 -0.04 7.28 7.17 1j0dA1 PHE 264 HE2 -0.01 0.04 -0.08 -0.04 7.38 7.29 1j0dA1 PHE 264 HZ -0.02 0.07 -0.05 -0.04 7.32 7.28 1j0dA1 ALA 265 H 0.18 0.10 -0.13 -0.55 8.40 8.01 1j0dA1 ALA 265 HA 0.09 0.09 0.28 -0.75 4.34 4.04 1j0dA1 ALA 265 HB3 0.29 -0.03 -0.21 -0.04 1.41 1.42 1j0dA1 TYR 266 H 0.23 0.02 -0.45 -0.55 8.29 7.54 1j0dA1 TYR 266 HA -0.66 -0.02 0.17 -0.75 4.56 3.30 1j0dA1 TYR 266 HB2 0.03 -0.00 0.02 -0.04 3.06 3.07 1j0dA1 TYR 266 HB3 -0.04 0.02 -0.04 -0.04 2.98 2.88 1j0dA1 TYR 266 HD2 -0.07 -0.04 -0.08 -0.04 7.15 6.92 1j0dA1 TYR 266 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.76 1j0dA1 PRO 267 HA -1.53 -0.03 0.35 -0.51 4.44 2.72 1j0dA1 PRO 267 HB2 -0.61 0.02 0.04 -0.04 2.28 1.69 1j0dA1 PRO 267 HB3 -1.50 -0.02 0.09 -0.04 2.02 0.54 1j0dA1 PRO 267 HG2 -0.42 0.06 -0.00 -0.04 2.03 1.63 1j0dA1 PRO 267 HG3 -0.38 0.01 0.02 -0.04 2.03 1.64 1j0dA1 PRO 267 HD2 -0.35 0.29 0.15 -0.04 3.68 3.72 1j0dA1 PRO 267 HD3 -0.54 -0.06 -0.09 -0.04 3.65 2.92 1j0dA1 CYS 268 H -0.49 0.55 0.07 -0.55 8.50 8.08 1j0dA1 CYS 268 HA -0.50 -0.05 0.23 -0.75 4.58 3.51 1j0dA1 CYS 268 HB2 -0.13 -0.09 0.20 -0.04 2.97 2.91 1j0dA1 CYS 268 HB3 -0.32 0.27 0.20 -0.04 2.97 3.08 1j0dA1 TYR 269 H -0.11 0.15 0.15 -0.55 8.29 7.93 1j0dA1 TYR 269 HA -0.26 0.20 0.56 -0.75 4.56 4.31 1j0dA1 TYR 269 HB2 -0.68 0.04 0.32 -0.04 3.06 2.70 1j0dA1 TYR 269 HB3 -0.85 0.03 0.25 -0.04 2.98 2.36 1j0dA1 TYR 269 HD2 -0.26 0.24 -0.01 -0.04 7.15 7.07 1j0dA1 TYR 269 HE2 0.19 -0.11 -0.08 -0.04 6.85 6.81 1j0dA1 GLY 270 H -0.82 0.17 0.27 -0.55 8.43 7.50 1j0dA1 GLY 270 HA2 -0.57 -0.16 0.33 -0.51 4.01 3.10 1j0dA1 GLY 270 HA3 -0.40 0.07 0.51 -0.51 4.01 3.68 1j0dA1 VAL 271 H -0.29 0.55 -0.20 -0.55 8.24 7.75 1j0dA1 VAL 271 HA -0.11 0.15 0.96 -0.75 4.13 4.37 1j0dA1 VAL 271 HB -0.23 -0.02 0.02 -0.04 2.12 1.85 1j0dA1 VAL 271 HG13 -0.09 0.02 -0.01 -0.04 0.97 0.86 1j0dA1 VAL 271 HG23 -0.12 0.01 -0.21 -0.04 0.95 0.59 1j0dA1 PRO 272 HA -0.17 0.16 0.77 -0.51 4.44 4.69 1j0dA1 PRO 272 HB2 -0.19 -0.04 0.07 -0.04 2.28 2.09 1j0dA1 PRO 272 HB3 -0.30 0.05 0.15 -0.04 2.02 1.88 1j0dA1 PRO 272 HG2 -0.38 0.03 0.03 -0.04 2.03 1.67 1j0dA1 PRO 272 HG3 -0.83 -0.01 0.07 -0.04 2.03 1.21 1j0dA1 PRO 272 HD2 -0.36 0.09 0.26 -0.04 3.68 3.63 1j0dA1 PRO 272 HD3 -0.38 0.11 0.11 -0.04 3.65 3.45 1j0dA1 ASN 273 H -0.04 0.05 0.30 -0.55 8.53 8.28 1j0dA1 ASN 273 HA 0.00 0.25 0.87 -0.75 4.76 5.13 1j0dA1 ASN 273 HB2 0.17 -0.10 0.16 -0.04 2.88 3.07 1j0dA1 ASN 273 HB3 0.09 0.26 -0.04 -0.04 2.79 3.06 1j0dA1 ASN 273 HD21 0.15 -0.06 0.10 -0.04 7.03 7.18 1j0dA1 ASN 273 HD22 0.09 0.89 0.14 -0.04 7.74 8.82 1j0dA1 GLU 274 H 0.07 0.24 0.17 -0.55 8.60 8.53 1j0dA1 GLU 274 HA 0.03 0.12 0.39 -0.75 4.29 4.07 1j0dA1 GLU 274 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 1j0dA1 GLU 274 HB3 0.03 0.07 0.09 -0.04 1.99 2.13 1j0dA1 GLU 274 HG2 0.03 0.05 0.07 -0.04 2.34 2.45 1j0dA1 GLU 274 HG3 0.05 -0.03 0.13 -0.04 2.34 2.45 1j0dA1 GLY 275 H 0.07 0.07 -0.35 -0.55 8.43 7.68 1j0dA1 GLY 275 HA2 0.05 0.16 0.50 -0.51 4.01 4.21 1j0dA1 GLY 275 HA3 0.09 0.09 0.25 -0.51 4.01 3.92 1j0dA1 THR 276 H 0.03 0.20 -0.15 -0.55 8.28 7.81 1j0dA1 THR 276 HA -0.01 0.09 0.36 -0.75 4.39 4.07 1j0dA1 THR 276 HB -0.06 0.12 0.15 -0.04 4.32 4.48 1j0dA1 THR 276 HG23 -0.07 0.02 -0.27 -0.04 1.22 0.86 1j0dA1 ILE 277 H -0.02 0.44 -0.08 -0.55 8.25 8.04 1j0dA1 ILE 277 HA 0.05 -0.01 0.33 -0.75 4.18 3.80 1j0dA1 ILE 277 HB -0.02 0.07 0.07 -0.04 1.89 1.98 1j0dA1 ILE 277 HG12 -0.05 0.07 -0.04 -0.04 1.49 1.43 1j0dA1 ILE 277 HG13 -0.02 0.08 -0.01 -0.04 1.21 1.21 1j0dA1 ILE 277 HG23 -0.17 0.03 -0.05 -0.04 0.93 0.70 1j0dA1 ILE 277 HD13 -0.44 -0.01 -0.04 -0.04 0.88 0.35 1j0dA1 GLU 278 H 0.03 0.34 -0.40 -0.55 8.60 8.02 1j0dA1 GLU 278 HA 0.05 0.06 0.40 -0.75 4.29 4.05 1j0dA1 GLU 278 HB2 0.03 0.04 0.19 -0.04 2.09 2.32 1j0dA1 GLU 278 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.94 1j0dA1 GLU 278 HG2 0.03 -0.02 0.04 -0.04 2.34 2.36 1j0dA1 GLU 278 HG3 0.03 0.10 0.10 -0.04 2.34 2.53 1j0dA1 ALA 279 H 0.02 0.47 -0.21 -0.55 8.40 8.13 1j0dA1 ALA 279 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1j0dA1 ALA 279 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1j0dA1 ILE 280 H 0.03 0.68 -0.02 -0.55 8.25 8.40 1j0dA1 ILE 280 HA -0.01 -0.10 0.33 -0.75 4.18 3.64 1j0dA1 ILE 280 HB 0.26 0.17 0.12 -0.04 1.89 2.39 1j0dA1 ILE 280 HG12 0.00 -0.19 -0.22 -0.04 1.49 1.05 1j0dA1 ILE 280 HG13 0.04 0.19 -0.04 -0.04 1.21 1.36 1j0dA1 ILE 280 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 1j0dA1 ILE 280 HD13 0.15 -0.01 -0.32 -0.04 0.88 0.66 1j0dA1 ARG 281 H 0.11 0.58 -0.23 -0.55 8.46 8.37 1j0dA1 ARG 281 HA 0.04 -0.02 0.36 -0.75 4.34 3.97 1j0dA1 ARG 281 HB2 0.07 0.14 0.15 -0.04 1.90 2.21 1j0dA1 ARG 281 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.78 1j0dA1 ARG 281 HG2 0.29 -0.12 0.05 -0.04 1.67 1.84 1j0dA1 ARG 281 HG3 0.16 0.11 0.01 -0.04 1.67 1.91 1j0dA1 ARG 281 HD2 0.09 -0.01 -0.00 -0.04 3.22 3.26 1j0dA1 ARG 281 HD3 0.13 -0.05 0.00 -0.04 3.22 3.26 1j0dA1 THR 282 H 0.02 0.59 -0.11 -0.55 8.28 8.23 1j0dA1 THR 282 HA -0.04 0.03 0.42 -0.75 4.39 4.05 1j0dA1 THR 282 HB 0.01 0.03 0.18 -0.04 4.32 4.49 1j0dA1 THR 282 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 1j0dA1 CYS 283 H -0.04 0.68 -0.08 -0.55 8.50 8.51 1j0dA1 CYS 283 HA -0.06 -0.01 0.49 -0.75 4.58 4.24 1j0dA1 CYS 283 HB2 -0.10 -0.01 0.05 -0.04 2.97 2.88 1j0dA1 CYS 283 HB3 -0.06 0.11 0.14 -0.04 2.97 3.12 1j0dA1 ALA 284 H -0.03 0.68 0.05 -0.55 8.40 8.55 1j0dA1 ALA 284 HA -0.03 -0.04 0.36 -0.75 4.34 3.87 1j0dA1 ALA 284 HB3 -0.05 0.00 0.05 -0.04 1.41 1.38 1j0dA1 GLU 285 H -0.04 0.74 -0.12 -0.55 8.60 8.63 1j0dA1 GLU 285 HA -0.04 0.03 0.44 -0.75 4.29 3.97 1j0dA1 GLU 285 HB2 -0.07 0.09 0.11 -0.04 2.09 2.19 1j0dA1 GLU 285 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.84 1j0dA1 GLU 285 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1j0dA1 GLU 285 HG3 -0.01 0.04 0.06 -0.04 2.34 2.38 1j0dA1 GLN 286 H -0.08 0.31 -0.33 -0.55 8.47 7.82 1j0dA1 GLN 286 HA -0.11 0.16 0.77 -0.75 4.36 4.42 1j0dA1 GLN 286 HB2 -0.09 0.01 0.20 -0.04 2.15 2.23 1j0dA1 GLN 286 HB3 -0.09 -0.18 -0.10 -0.04 2.02 1.61 1j0dA1 GLN 286 HG2 -0.28 0.24 0.09 -0.04 2.40 2.41 1j0dA1 GLN 286 HG3 -0.27 -0.09 0.01 -0.04 2.39 1.99 1j0dA1 GLN 286 HE21 -0.38 -0.01 -0.05 -0.04 6.97 6.48 1j0dA1 GLN 286 HE22 -0.44 -0.01 -0.11 -0.04 7.69 7.09 1j0dA1 GLU 287 H -0.05 0.72 0.19 -0.55 8.60 8.92 1j0dA1 GLU 287 HA -0.03 0.23 1.01 -0.75 4.29 4.75 1j0dA1 GLU 287 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 1j0dA1 GLU 287 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1j0dA1 GLU 287 HG2 -0.04 -0.00 -0.11 -0.04 2.34 2.15 1j0dA1 GLU 287 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1j0dA1 GLY 288 H -0.03 0.36 0.14 -0.55 8.43 8.35 1j0dA1 GLY 288 HA2 -0.02 0.15 0.34 -0.51 4.01 3.97 1j0dA1 GLY 288 HA3 -0.01 0.11 0.63 -0.51 4.01 4.22 1j0dA1 VAL 289 H -0.01 0.06 -0.16 -0.55 8.24 7.59 1j0dA1 VAL 289 HA 0.02 0.14 0.67 -0.75 4.13 4.22 1j0dA1 VAL 289 HB 0.03 -0.03 -0.08 -0.04 2.12 1.99 1j0dA1 VAL 289 HG13 0.18 -0.02 -0.24 -0.04 0.97 0.85 1j0dA1 VAL 289 HG23 0.03 0.02 -0.22 -0.04 0.95 0.75 1j0dA1 LEU 290 H 0.05 0.17 0.10 -0.55 8.37 8.14 1j0dA1 LEU 290 HA -0.01 0.18 0.74 -0.75 4.35 4.50 1j0dA1 LEU 290 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 1j0dA1 LEU 290 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.51 1j0dA1 LEU 290 HG -0.02 0.09 -0.06 -0.04 1.64 1.61 1j0dA1 LEU 290 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 1j0dA1 LEU 290 HD23 -0.07 0.02 -0.15 -0.04 0.89 0.65 1j0dA1 THR 291 H -0.03 0.32 0.19 -0.55 8.28 8.21 1j0dA1 THR 291 HA 0.00 0.09 0.81 -0.75 4.39 4.54 1j0dA1 THR 291 HB -0.06 -0.18 -0.33 -0.04 4.32 3.70 1j0dA1 THR 291 HG23 -0.14 0.02 -0.29 -0.04 1.22 0.78 1j0dA1 ASP 292 H -0.02 -0.05 0.15 -0.55 8.40 7.94 1j0dA1 ASP 292 HA -0.08 0.45 0.90 -0.75 4.63 5.14 1j0dA1 ASP 292 HB2 -0.09 0.16 -0.01 -0.04 2.71 2.73 1j0dA1 ASP 292 HB3 -0.01 0.07 -0.34 -0.04 2.70 2.37 1j0dA1 PRO 293 HA -0.19 0.07 0.30 -0.51 4.44 4.11 1j0dA1 PRO 293 HB2 -1.13 0.08 -0.06 -0.04 2.28 1.12 1j0dA1 PRO 293 HB3 -0.49 0.10 0.07 -0.04 2.02 1.65 1j0dA1 PRO 293 HG2 -0.28 0.13 0.05 -0.04 2.03 1.89 1j0dA1 PRO 293 HG3 0.18 0.12 0.03 -0.04 2.03 2.31 1j0dA1 PRO 293 HD2 -0.46 0.08 0.09 -0.04 3.68 3.35 1j0dA1 PRO 293 HD3 -0.13 0.22 0.24 -0.04 3.65 3.94 1j0dA1 VAL 294 H -0.29 -0.08 -0.45 -0.55 8.24 6.87 1j0dA1 VAL 294 HA -0.42 0.35 0.80 -0.75 4.13 4.10 1j0dA1 VAL 294 HB -0.32 -0.12 0.04 -0.04 2.12 1.67 1j0dA1 VAL 294 HG13 -1.11 -0.04 -0.07 -0.04 0.97 -0.29 1j0dA1 VAL 294 HG23 -0.32 0.04 -0.09 -0.04 0.95 0.54 1j0dA1 TYR 295 H 0.02 -0.06 -0.01 -0.55 8.29 7.68 1j0dA1 TYR 295 HA -0.02 0.38 1.18 -0.75 4.56 5.35 1j0dA1 TYR 295 HB2 -0.02 -0.07 0.11 -0.04 3.06 3.03 1j0dA1 TYR 295 HB3 -0.01 0.01 -0.05 -0.04 2.98 2.89 1j0dA1 TYR 295 HD2 0.04 -0.01 -0.05 -0.04 7.15 7.09 1j0dA1 TYR 295 HE2 0.19 0.00 -0.02 -0.04 6.85 6.98 1j0dA1 GLU 296 H 0.09 0.07 0.20 -0.55 8.60 8.41 1j0dA1 GLU 296 HA 0.05 0.12 0.60 -0.75 4.29 4.30 1j0dA1 GLU 296 HB2 -0.08 -0.18 0.21 -0.04 2.09 2.00 1j0dA1 GLU 296 HB3 -0.14 0.14 0.14 -0.04 1.99 2.08 1j0dA1 GLU 296 HG2 0.02 0.01 0.15 -0.04 2.34 2.48 1j0dA1 GLU 296 HG3 -0.21 0.08 0.20 -0.04 2.34 2.37 1j0dA1 GLY 297 H -0.03 0.55 -0.03 -0.55 8.43 8.37 1j0dA1 GLY 297 HA2 -0.05 0.09 0.31 -0.51 4.01 3.86 1j0dA1 GLY 297 HA3 -0.05 0.17 0.08 -0.51 4.01 3.70 1j0dA1 LYS 298 H -0.04 0.12 -0.46 -0.55 8.42 7.49 1j0dA1 LYS 298 HA -0.04 0.10 0.45 -0.75 4.32 4.08 1j0dA1 LYS 298 HB2 -0.01 0.04 -0.04 -0.04 1.87 1.83 1j0dA1 LYS 298 HB3 0.05 0.04 -0.13 -0.04 1.79 1.71 1j0dA1 LYS 298 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 1j0dA1 LYS 298 HG3 -0.08 -0.08 -0.13 -0.04 1.46 1.13 1j0dA1 LYS 298 HD2 -0.10 0.04 0.05 -0.04 1.69 1.64 1j0dA1 LYS 298 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.57 1j0dA1 LYS 298 HE2 -0.09 0.09 0.10 -0.04 2.99 3.06 1j0dA1 LYS 298 HE3 -0.17 -0.03 0.02 -0.04 2.99 2.77 1j0dA1 SER 299 H 0.03 0.34 -0.11 -0.55 8.46 8.17 1j0dA1 SER 299 HA 0.00 0.06 0.34 -0.75 4.49 4.15 1j0dA1 SER 299 HB2 0.10 -0.01 -0.04 -0.04 3.95 3.96 1j0dA1 SER 299 HB3 0.05 -0.02 0.13 -0.04 3.93 4.05 1j0dA1 MET 300 H -0.01 0.38 -0.54 -0.55 8.47 7.75 1j0dA1 MET 300 HA -0.25 0.06 0.44 -0.75 4.52 4.02 1j0dA1 MET 300 HB2 -0.26 -0.01 0.03 -0.04 2.15 1.86 1j0dA1 MET 300 HB3 -0.12 0.09 0.07 -0.04 2.03 2.03 1j0dA1 MET 300 HG2 -0.18 0.01 -0.15 -0.04 2.63 2.26 1j0dA1 MET 300 HG3 -0.15 0.01 -0.29 -0.04 2.56 2.08 1j0dA1 MET 300 HE3 -0.96 -0.01 -0.10 -0.04 2.10 0.99 1j0dA1 GLN 301 H -0.14 0.40 -0.15 -0.55 8.47 8.04 1j0dA1 GLN 301 HA -0.13 0.07 0.49 -0.75 4.36 4.04 1j0dA1 GLN 301 HB2 -0.06 0.02 -0.02 -0.04 2.15 2.05 1j0dA1 GLN 301 HB3 -0.08 0.09 0.10 -0.04 2.02 2.09 1j0dA1 GLN 301 HG2 -0.19 0.16 0.15 -0.04 2.40 2.48 1j0dA1 GLN 301 HG3 -0.58 -0.02 -0.33 -0.04 2.39 1.42 1j0dA1 GLN 301 HE21 0.18 -0.12 -0.08 -0.04 6.97 6.91 1j0dA1 GLN 301 HE22 0.20 0.06 -0.14 -0.04 7.69 7.76 1j0dA1 GLY 302 H -0.46 0.52 -0.32 -0.55 8.43 7.62 1j0dA1 GLY 302 HA2 -1.87 0.00 0.33 -0.51 4.01 1.96 1j0dA1 GLY 302 HA3 -0.69 0.04 0.22 -0.51 4.01 3.07 1j0dA1 LEU 303 H -0.16 0.30 -0.41 -0.55 8.37 7.56 1j0dA1 LEU 303 HA 0.09 0.03 0.32 -0.75 4.35 4.03 1j0dA1 LEU 303 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 1j0dA1 LEU 303 HB3 -0.12 0.16 0.12 -0.04 1.64 1.76 1j0dA1 LEU 303 HG -0.04 -0.05 -0.06 -0.04 1.64 1.44 1j0dA1 LEU 303 HD13 -0.05 0.00 -0.32 -0.04 0.93 0.52 1j0dA1 LEU 303 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 1j0dA1 ILE 304 H -0.10 0.47 -0.19 -0.55 8.25 7.87 1j0dA1 ILE 304 HA 0.02 0.06 0.40 -0.75 4.18 3.90 1j0dA1 ILE 304 HB -0.05 0.04 0.16 -0.04 1.89 2.00 1j0dA1 ILE 304 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.41 1j0dA1 ILE 304 HG13 -0.08 0.15 0.07 -0.04 1.21 1.31 1j0dA1 ILE 304 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 1j0dA1 ILE 304 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.75 1j0dA1 ALA 305 H -0.08 0.65 -0.12 -0.55 8.40 8.30 1j0dA1 ALA 305 HA 0.07 0.03 0.40 -0.75 4.34 4.09 1j0dA1 ALA 305 HB3 0.20 0.00 0.06 -0.04 1.41 1.64 1j0dA1 LEU 306 H 0.02 0.56 -0.22 -0.55 8.37 8.18 1j0dA1 LEU 306 HA -0.02 0.00 0.32 -0.75 4.35 3.91 1j0dA1 LEU 306 HB2 0.12 0.15 0.07 -0.04 1.64 1.94 1j0dA1 LEU 306 HB3 -0.34 -0.05 -0.07 -0.04 1.64 1.14 1j0dA1 LEU 306 HG -0.04 0.12 0.05 -0.04 1.64 1.73 1j0dA1 LEU 306 HD13 -0.12 -0.04 -0.14 -0.04 0.93 0.59 1j0dA1 LEU 306 HD23 -0.54 -0.02 -0.04 -0.04 0.89 0.25 1j0dA1 ILE 307 H 0.16 0.38 -0.40 -0.55 8.25 7.84 1j0dA1 ILE 307 HA 0.34 -0.02 0.44 -0.75 4.18 4.18 1j0dA1 ILE 307 HB 0.11 0.11 0.13 -0.04 1.89 2.20 1j0dA1 ILE 307 HG12 0.32 -0.07 -0.07 -0.04 1.49 1.63 1j0dA1 ILE 307 HG13 0.33 0.25 0.01 -0.04 1.21 1.76 1j0dA1 ILE 307 HG23 0.11 -0.00 -0.06 -0.04 0.93 0.94 1j0dA1 ILE 307 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.71 1j0dA1 LYS 308 H 0.08 0.39 -0.16 -0.55 8.42 8.18 1j0dA1 LYS 308 HA 0.05 0.09 0.48 -0.75 4.32 4.18 1j0dA1 LYS 308 HB2 0.05 0.04 0.19 -0.04 1.87 2.11 1j0dA1 LYS 308 HB3 0.03 -0.05 0.05 -0.04 1.79 1.79 1j0dA1 LYS 308 HG2 0.05 0.46 0.14 -0.04 1.46 2.06 1j0dA1 LYS 308 HG3 0.04 -0.12 -0.00 -0.04 1.46 1.34 1j0dA1 LYS 308 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1j0dA1 LYS 308 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 1j0dA1 LYS 308 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1j0dA1 LYS 308 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.84 1j0dA1 GLU 309 H 0.06 0.46 -0.05 -0.55 8.60 8.54 1j0dA1 GLU 309 HA 0.04 0.06 0.35 -0.75 4.29 3.99 1j0dA1 GLU 309 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 1j0dA1 GLU 309 HB3 0.05 -0.06 0.08 -0.04 1.99 2.02 1j0dA1 GLU 309 HG2 0.06 0.14 0.06 -0.04 2.34 2.55 1j0dA1 GLU 309 HG3 0.09 -0.01 -0.10 -0.04 2.34 2.28 1j0dA1 ASP 310 H 0.07 0.32 -1.37 -0.55 8.40 6.88 1j0dA1 ASP 310 HA 0.09 0.08 0.25 -0.75 4.63 4.30 1j0dA1 ASP 310 HB2 0.03 0.03 -0.18 -0.04 2.71 2.54 1j0dA1 ASP 310 HB3 0.03 -0.01 0.18 -0.04 2.70 2.86 1j0dA1 TYR 311 H 0.06 0.55 -0.18 -0.55 8.29 8.17 1j0dA1 TYR 311 HA -0.14 0.07 0.38 -0.75 4.56 4.12 1j0dA1 TYR 311 HB2 -0.21 -0.05 0.04 -0.04 3.06 2.80 1j0dA1 TYR 311 HB3 -0.67 -0.00 -0.02 -0.04 2.98 2.24 1j0dA1 TYR 311 HD2 -0.90 0.01 -0.18 -0.04 7.15 6.04 1j0dA1 TYR 311 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 1j0dA1 PHE 312 H 0.08 0.06 -0.27 -0.55 8.34 7.65 1j0dA1 PHE 312 HA -0.03 0.14 0.75 -0.75 4.62 4.73 1j0dA1 PHE 312 HB2 0.09 0.05 -0.15 -0.04 3.15 3.10 1j0dA1 PHE 312 HB3 0.09 -0.03 -0.05 -0.04 3.06 3.03 1j0dA1 PHE 312 HD2 0.16 0.05 -0.17 -0.04 7.28 7.28 1j0dA1 PHE 312 HE2 0.17 0.02 -0.21 -0.04 7.38 7.32 1j0dA1 PHE 312 HZ 0.09 -0.06 -0.16 -0.04 7.32 7.15 1j0dA1 LYS 313 H 0.15 0.03 0.08 -0.55 8.42 8.13 1j0dA1 LYS 313 HA 0.04 0.12 0.40 -0.75 4.32 4.13 1j0dA1 LYS 313 HB2 0.07 -0.09 0.04 -0.04 1.87 1.85 1j0dA1 LYS 313 HB3 0.04 0.10 0.04 -0.04 1.79 1.93 1j0dA1 LYS 313 HG2 0.01 0.04 0.03 -0.04 1.46 1.51 1j0dA1 LYS 313 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 1j0dA1 LYS 313 HD2 0.04 -0.02 0.01 -0.04 1.69 1.67 1j0dA1 LYS 313 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1j0dA1 LYS 313 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1j0dA1 LYS 313 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1j0dA1 PRO 314 HA 0.07 0.22 0.55 -0.51 4.44 4.77 1j0dA1 PRO 314 HB2 0.03 -0.04 0.09 -0.04 2.28 2.32 1j0dA1 PRO 314 HB3 0.04 0.06 0.14 -0.04 2.02 2.22 1j0dA1 PRO 314 HG2 0.03 -0.02 0.11 -0.04 2.03 2.11 1j0dA1 PRO 314 HG3 0.04 0.10 0.13 -0.04 2.03 2.26 1j0dA1 PRO 314 HD2 0.03 0.04 0.21 -0.04 3.68 3.91 1j0dA1 PRO 314 HD3 0.03 0.15 0.24 -0.04 3.65 4.04 1j0dA1 GLY 315 H 0.05 0.58 0.31 -0.55 8.43 8.82 1j0dA1 GLY 315 HA2 0.04 -0.02 0.27 -0.51 4.01 3.79 1j0dA1 GLY 315 HA3 0.03 0.04 0.41 -0.51 4.01 3.98 1j0dA1 ALA 316 H 0.07 0.40 -0.20 -0.55 8.40 8.12 1j0dA1 ALA 316 HA 0.05 0.07 0.45 -0.75 4.34 4.16 1j0dA1 ALA 316 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.43 1j0dA1 ASN 317 H 0.05 0.18 0.23 -0.55 8.53 8.44 1j0dA1 ASN 317 HA 0.18 0.25 0.89 -0.75 4.76 5.33 1j0dA1 ASN 317 HB2 -0.05 0.08 0.34 -0.04 2.88 3.21 1j0dA1 ASN 317 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.70 1j0dA1 ASN 317 HD21 -0.06 0.02 0.05 -0.04 7.03 6.99 1j0dA1 ASN 317 HD22 -0.14 0.24 0.16 -0.04 7.74 7.97 1j0dA1 VAL 318 H 0.12 0.55 0.18 -0.55 8.24 8.54 1j0dA1 VAL 318 HA 0.05 0.15 0.99 -0.75 4.13 4.56 1j0dA1 VAL 318 HB -0.18 -0.04 0.02 -0.04 2.12 1.88 1j0dA1 VAL 318 HG13 -0.15 -0.02 -0.30 -0.04 0.97 0.46 1j0dA1 VAL 318 HG23 -0.83 0.03 -0.25 -0.04 0.95 -0.14 1j0dA1 LEU 319 H 0.03 0.81 0.34 -0.55 8.37 8.99 1j0dA1 LEU 319 HA -0.05 0.11 0.84 -0.75 4.35 4.50 1j0dA1 LEU 319 HB2 -1.17 0.03 -0.01 -0.04 1.64 0.45 1j0dA1 LEU 319 HB3 -0.26 0.00 0.20 -0.04 1.64 1.55 1j0dA1 LEU 319 HG -0.14 -0.02 -0.37 -0.04 1.64 1.06 1j0dA1 LEU 319 HD13 -0.51 -0.00 -0.21 -0.04 0.93 0.17 1j0dA1 LEU 319 HD23 -0.43 0.00 -0.10 -0.04 0.89 0.32 1j0dA1 TYR 320 H 0.16 0.83 0.39 -0.55 8.29 9.12 1j0dA1 TYR 320 HA 0.00 0.09 0.72 -0.75 4.56 4.62 1j0dA1 TYR 320 HB2 -0.01 0.01 0.08 -0.04 3.06 3.10 1j0dA1 TYR 320 HB3 0.02 0.12 0.23 -0.04 2.98 3.31 1j0dA1 TYR 320 HD2 0.00 0.01 -0.14 -0.04 7.15 6.98 1j0dA1 TYR 320 HE2 -0.14 -0.09 -0.28 -0.04 6.85 6.30 1j0dA1 VAL 321 H -0.59 0.56 0.35 -0.55 8.24 8.01 1j0dA1 VAL 321 HA -0.09 0.19 0.98 -0.75 4.13 4.45 1j0dA1 VAL 321 HB -0.30 -0.11 0.25 -0.04 2.12 1.92 1j0dA1 VAL 321 HG13 -0.20 -0.03 -0.18 -0.04 0.97 0.52 1j0dA1 VAL 321 HG23 -0.00 0.06 -0.14 -0.04 0.95 0.83 1j0dA1 HIS 322 H 0.04 0.59 0.21 -0.55 8.41 8.70 1j0dA1 HIS 322 HA -0.12 0.05 0.78 -0.75 4.63 4.58 1j0dA1 HIS 322 HB2 0.13 0.12 0.00 -0.04 3.26 3.48 1j0dA1 HIS 322 HB3 0.06 -0.09 0.20 -0.04 3.20 3.32 1j0dA1 HIS 322 HD2 0.15 0.06 -0.09 -0.04 6.97 7.04 1j0dA1 HIS 322 HE1 0.03 0.00 0.16 -0.04 7.75 7.90 1j0dA1 LEU 323 H -0.02 0.18 0.18 -0.55 8.37 8.17 1j0dA1 LEU 323 HA 0.06 0.21 0.70 -0.75 4.35 4.56 1j0dA1 LEU 323 HB2 -0.09 -0.04 0.04 -0.04 1.64 1.51 1j0dA1 LEU 323 HB3 -0.08 -0.12 0.17 -0.04 1.64 1.57 1j0dA1 LEU 323 HG -0.18 0.16 -0.11 -0.04 1.64 1.48 1j0dA1 LEU 323 HD13 -0.24 -0.02 -0.01 -0.04 0.93 0.63 1j0dA1 LEU 323 HD23 -0.20 0.03 -0.11 -0.04 0.89 0.57 1j0dA1 GLY 324 H 0.58 0.13 -0.17 -0.55 8.43 8.42 1j0dA1 GLY 324 HA2 0.09 0.17 0.30 -0.51 4.01 4.07 1j0dA1 GLY 324 HA3 0.06 0.20 0.84 -0.51 4.01 4.61 1j0dA1 GLY 325 H 0.02 0.30 0.19 -0.55 8.43 8.39 1j0dA1 GLY 325 HA2 0.03 0.04 0.42 -0.51 4.01 3.99 1j0dA1 GLY 325 HA3 0.07 -0.03 0.47 -0.51 4.01 4.01 1j0dA1 ALA 326 H 0.05 0.19 -0.62 -0.55 8.40 7.48 1j0dA1 ALA 326 HA -0.03 -0.01 0.20 -0.75 4.34 3.74 1j0dA1 ALA 326 HB3 -0.03 0.08 -0.08 -0.04 1.41 1.34 1j0dA1 PRO 327 HA -0.33 0.16 0.40 -0.51 4.44 4.16 1j0dA1 PRO 327 HB2 -0.12 -0.04 -0.05 -0.04 2.28 2.03 1j0dA1 PRO 327 HB3 -0.34 0.11 0.00 -0.04 2.02 1.75 1j0dA1 PRO 327 HG2 -0.15 0.14 0.00 -0.04 2.03 1.97 1j0dA1 PRO 327 HG3 -0.79 0.14 -0.02 -0.04 2.03 1.32 1j0dA1 PRO 327 HD2 -0.07 -0.12 -0.30 -0.04 3.68 3.15 1j0dA1 PRO 327 HD3 -0.13 0.08 -0.06 -0.04 3.65 3.50 1j0dA1 ALA 328 H -0.04 0.45 -0.25 -0.55 8.40 8.01 1j0dA1 ALA 328 HA -0.01 -0.03 0.62 -0.75 4.34 4.16 1j0dA1 ALA 328 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 1j0dA1 LEU 329 H -0.04 0.54 -0.38 -0.55 8.37 7.93 1j0dA1 LEU 329 HA 0.04 -0.02 0.31 -0.75 4.35 3.93 1j0dA1 LEU 329 HB2 -0.08 0.03 0.16 -0.04 1.64 1.71 1j0dA1 LEU 329 HB3 -0.07 0.08 -0.00 -0.04 1.64 1.60 1j0dA1 LEU 329 HG -0.18 0.03 -0.03 -0.04 1.64 1.42 1j0dA1 LEU 329 HD13 -0.21 -0.03 0.08 -0.04 0.93 0.74 1j0dA1 LEU 329 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.60 1j0dA1 SER 330 H 0.01 0.18 -0.64 -0.55 8.46 7.46 1j0dA1 SER 330 HA 0.05 0.15 0.46 -0.75 4.49 4.40 1j0dA1 SER 330 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 1j0dA1 SER 330 HB3 0.01 0.00 0.07 -0.04 3.93 3.98 1j0dA1 ALA 331 H 0.12 0.61 -0.17 -0.55 8.40 8.40 1j0dA1 ALA 331 HA 0.01 0.14 0.63 -0.75 4.34 4.36 1j0dA1 ALA 331 HB3 -0.20 0.01 0.07 -0.04 1.41 1.25 1j0dA1 TYR 332 H 0.30 0.35 -0.52 -0.55 8.29 7.87 1j0dA1 TYR 332 HA 0.30 0.17 0.83 -0.75 4.56 5.10 1j0dA1 TYR 332 HB2 0.18 0.07 0.06 -0.04 3.06 3.33 1j0dA1 TYR 332 HB3 0.06 -0.03 0.20 -0.04 2.98 3.16 1j0dA1 TYR 332 HD2 -0.35 0.03 -0.09 -0.04 7.15 6.70 1j0dA1 TYR 332 HE2 -0.11 0.08 0.02 -0.04 6.85 6.79 1j0dA1 SER 333 H 0.21 0.23 -0.14 -0.55 8.46 8.21 1j0dA1 SER 333 HA 0.34 0.13 0.39 -0.75 4.49 4.60 1j0dA1 SER 333 HB2 0.12 0.05 0.03 -0.04 3.95 4.12 1j0dA1 SER 333 HB3 0.12 0.05 0.11 -0.04 3.93 4.17 1j0dA1 SER 334 H 0.17 0.06 -0.33 -0.55 8.46 7.81 1j0dA1 SER 334 HA 0.00 0.11 0.30 -0.75 4.49 4.15 1j0dA1 SER 334 HB2 -0.19 0.02 -0.02 -0.04 3.95 3.72 1j0dA1 SER 334 HB3 -0.04 0.05 -0.03 -0.04 3.93 3.86 1j0dA1 PHE 335 H 0.39 0.22 -0.43 -0.55 8.34 7.98 1j0dA1 PHE 335 HA -0.18 0.08 0.42 -0.75 4.62 4.19 1j0dA1 PHE 335 HB2 -0.48 0.16 0.07 -0.04 3.15 2.86 1j0dA1 PHE 335 HB3 -0.60 -0.06 0.08 -0.04 3.06 2.45 1j0dA1 PHE 335 HD2 -0.03 -0.00 -0.01 -0.04 7.28 7.20 1j0dA1 PHE 335 HE2 -0.03 0.02 0.03 -0.04 7.38 7.35 1j0dA1 PHE 335 HZ -0.02 0.00 0.06 -0.04 7.32 7.32 1j0dA1 PHE 336 H 0.22 0.39 -0.48 -0.55 8.34 7.91 1j0dA1 PHE 336 HA 0.07 0.23 1.03 -0.75 4.62 5.20 1j0dA1 PHE 336 HB2 0.07 -0.00 0.15 -0.04 3.15 3.33 1j0dA1 PHE 336 HB3 0.05 0.00 0.04 -0.04 3.06 3.11 1j0dA1 PHE 336 HD2 0.09 0.08 -0.03 -0.04 7.28 7.37 1j0dA1 PHE 336 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.32 1j0dA1 PHE 336 HZ -0.08 -0.14 -0.05 -0.04 7.32 7.02 1j0dA1 PRO 337 HA 0.06 0.03 0.50 -0.51 4.44 4.52 1j0dA1 PRO 337 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 1j0dA1 PRO 337 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1j0dA1 PRO 337 HG2 0.03 0.00 -0.03 -0.04 2.03 1.99 1j0dA1 PRO 337 HG3 -0.01 0.00 -0.01 -0.04 2.03 1.97 1j0dA1 PRO 337 HD2 0.01 0.16 0.06 -0.04 3.68 3.87 1j0dA1 PRO 337 HD3 -0.02 0.19 -0.23 -0.04 3.65 3.55 1j0dA1 THR 338 H 0.04 0.06 0.14 -0.55 8.28 7.97 1j0dA1 THR 338 HA 0.05 -0.01 0.39 -0.75 4.39 4.06 1j0dA1 THR 338 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 1j0dA1 THR 338 HG23 0.02 0.08 -0.05 -0.04 1.22 1.23 1j0dA1 LYS 339 H 0.04 0.04 0.18 -0.55 8.42 8.12 1j0dA1 LYS 339 HA 0.03 0.06 0.41 -0.75 4.32 4.07 1j0dA1 LYS 339 HB2 0.04 0.03 0.12 -0.04 1.87 2.01 1j0dA1 LYS 339 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1j0dA1 LYS 339 HG2 0.02 0.18 0.05 -0.04 1.46 1.67 1j0dA1 LYS 339 HG3 0.02 -0.04 0.11 -0.04 1.46 1.52 1j0dA1 LYS 339 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1j0dA1 LYS 339 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 1j0dA1 LYS 339 HE2 0.02 0.13 0.04 -0.04 2.99 3.13 1j0dA1 LYS 339 HE3 0.02 -0.04 0.03 -0.04 2.99 2.95 1j0dA1 THR 340 H 0.02 0.13 0.17 -0.55 8.28 8.04 1j0dA1 THR 340 HA 0.01 0.21 0.90 -0.75 4.39 4.76 1j0dA1 THR 340 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 1j0dA1 THR 340 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 1j0dA1 ALA 341 H 0.01 0.17 0.04 -0.55 8.40 8.07 1j0dA1 ALA 341 HA 0.01 0.26 0.71 -0.75 4.34 4.57 1j0dA1 ALA 341 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39