============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 8 1.000 -10.216 -15.420 -11.939 -99.200 -91.000 TYR 34 0.840 -14.082 -7.834 -15.339 -99.200 -91.000 PHE 37 1.000 -6.836 -7.502 -22.013 -99.200 -91.000 TYR 51 0.840 -11.402 -14.898 -36.445 -99.200 -91.000 TYR 58 0.840 -10.276 -9.580 -40.084 -99.200 -91.000 HIS 61 0.900 -0.601 -17.457 -40.617 -99.200 -91.000 PHE 67 1.000 -8.210 -12.687 -30.317 -99.200 -91.000 TRP 72 1.040 1.772 -5.755 -26.981 -99.200 -91.000 TRP6 72 1.020 3.648 -5.240 -25.641 -99.200 -91.000 PHE 74 1.000 -7.277 -1.580 -23.021 -99.200 -91.000 PHE 77 1.000 -6.281 1.147 -17.115 -99.200 -91.000 TYR 93 0.840 -1.885 -10.289 -19.414 -99.200 -91.000 PHE 95 1.000 -0.220 -16.641 -19.177 -99.200 -91.000 TYR 100 0.840 -8.759 -20.028 -27.011 -99.200 -91.000 TYR 114 0.840 4.154 -12.710 -33.016 -99.200 -91.000 PHE 126 1.000 -6.576 -24.006 -17.140 -99.200 -91.000 TYR 143 0.840 -10.742 -18.735 -31.934 -99.200 -91.000 PHE 148 1.000 -9.473 -24.128 -31.734 -99.200 -91.000 TYR 156 0.840 -5.415 -21.975 -21.627 -99.200 -91.000 HIS 166 0.900 1.652 -18.690 -7.293 -99.200 -91.000 TRP 167 1.040 0.596 -21.265 -14.833 -99.200 -91.000 TRP6 167 1.020 -1.196 -20.788 -16.299 -99.200 -91.000 PHE 174 1.000 -12.437 -27.716 -4.841 -99.200 -91.000 HIS 192 0.900 -4.141 -8.615 2.612 -99.200 -91.000 TRP 202 1.040 6.222 -16.396 -21.490 -99.200 -91.000 TRP6 202 1.020 4.128 -16.093 -22.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w0sB1 SER 2 HA -0.00 0.10 0.18 -0.75 4.49 4.01 2w0sB1 SER 2 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 2w0sB1 SER 2 HB3 -0.01 -0.07 0.10 -0.04 3.93 3.91 2w0sB1 ARG 3 H -0.01 0.06 0.04 -0.55 8.46 8.00 2w0sB1 ARG 3 HA -0.02 0.09 0.59 -0.75 4.34 4.24 2w0sB1 ARG 3 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.85 2w0sB1 ARG 3 HB3 -0.02 -0.11 0.03 -0.04 1.80 1.66 2w0sB1 ARG 3 HG2 -0.02 0.03 0.02 -0.04 1.67 1.65 2w0sB1 ARG 3 HG3 -0.02 0.03 -0.21 -0.04 1.67 1.42 2w0sB1 ARG 3 HD2 -0.03 -0.16 -0.10 -0.04 3.22 2.90 2w0sB1 ARG 3 HD3 -0.02 0.19 -0.25 -0.04 3.22 3.10 2w0sB1 GLY 4 H -0.03 0.36 0.15 -0.55 8.43 8.35 2w0sB1 GLY 4 HA2 -0.02 0.17 0.52 -0.51 4.01 4.17 2w0sB1 GLY 4 HA3 -0.04 0.12 -0.35 -0.51 4.01 3.23 2w0sB1 ALA 5 H -0.04 0.08 0.11 -0.55 8.40 8.00 2w0sB1 ALA 5 HA -0.06 0.20 0.77 -0.75 4.34 4.49 2w0sB1 ALA 5 HB3 -0.08 0.03 -0.10 -0.04 1.41 1.21 2w0sB1 LEU 6 H -0.09 0.21 0.12 -0.55 8.37 8.06 2w0sB1 LEU 6 HA -0.10 0.17 0.98 -0.75 4.35 4.64 2w0sB1 LEU 6 HB2 -0.10 0.08 -0.03 -0.04 1.64 1.55 2w0sB1 LEU 6 HB3 -0.12 -0.02 0.18 -0.04 1.64 1.63 2w0sB1 LEU 6 HG -0.24 -0.11 -0.32 -0.04 1.64 0.92 2w0sB1 LEU 6 HD13 -0.19 0.03 -0.09 -0.04 0.93 0.64 2w0sB1 LEU 6 HD23 -0.21 -0.01 -0.46 -0.04 0.89 0.16 2w0sB1 ILE 7 H -0.10 0.89 0.29 -0.55 8.25 8.78 2w0sB1 ILE 7 HA -0.19 0.20 1.04 -0.75 4.18 4.47 2w0sB1 ILE 7 HB -0.06 0.07 0.14 -0.04 1.89 2.01 2w0sB1 ILE 7 HG12 -0.16 0.01 -0.23 -0.04 1.49 1.07 2w0sB1 ILE 7 HG13 -0.11 -0.04 -0.45 -0.04 1.21 0.57 2w0sB1 ILE 7 HG23 -0.22 -0.03 -0.17 -0.04 0.93 0.47 2w0sB1 ILE 7 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.61 2w0sB1 VAL 8 H -0.25 0.63 0.39 -0.55 8.24 8.45 2w0sB1 VAL 8 HA -0.04 0.28 1.20 -0.75 4.13 4.81 2w0sB1 VAL 8 HB -0.18 -0.03 0.11 -0.04 2.12 1.98 2w0sB1 VAL 8 HG13 0.13 -0.03 -0.36 -0.04 0.97 0.67 2w0sB1 VAL 8 HG23 -0.34 0.01 -0.21 -0.04 0.95 0.36 2w0sB1 PHE 9 H 0.23 0.89 0.38 -0.55 8.34 9.30 2w0sB1 PHE 9 HA -0.02 0.25 1.01 -0.75 4.62 5.10 2w0sB1 PHE 9 HB2 0.03 0.04 0.18 -0.04 3.15 3.36 2w0sB1 PHE 9 HB3 0.00 -0.08 0.03 -0.04 3.06 2.97 2w0sB1 PHE 9 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.15 2w0sB1 PHE 9 HE2 -0.05 0.01 -0.14 -0.04 7.38 7.17 2w0sB1 PHE 9 HZ -0.05 0.03 -0.18 -0.04 7.32 7.08 2w0sB1 GLU 10 H 0.07 0.78 0.33 -0.55 8.60 9.23 2w0sB1 GLU 10 HA 0.18 0.12 0.79 -0.75 4.29 4.62 2w0sB1 GLU 10 HB2 0.30 0.05 -0.11 -0.04 2.09 2.28 2w0sB1 GLU 10 HB3 0.10 -0.08 0.06 -0.04 1.99 2.02 2w0sB1 GLU 10 HG2 0.17 0.07 -0.53 -0.04 2.34 2.00 2w0sB1 GLU 10 HG3 0.23 0.02 -0.18 -0.04 2.34 2.37 2w0sB1 GLY 11 H 0.01 0.20 0.16 -0.55 8.43 8.25 2w0sB1 GLY 11 HA2 -0.91 0.02 0.33 -0.51 4.01 2.95 2w0sB1 GLY 11 HA3 -0.38 0.19 0.69 -0.51 4.01 4.00 2w0sB1 LEU 12 H -0.07 0.17 0.12 -0.55 8.37 8.04 2w0sB1 LEU 12 HA 0.28 0.08 0.46 -0.75 4.35 4.41 2w0sB1 LEU 12 HB2 0.06 0.06 0.03 -0.04 1.64 1.74 2w0sB1 LEU 12 HB3 0.11 -0.01 0.17 -0.04 1.64 1.87 2w0sB1 LEU 12 HG 0.12 -0.04 0.09 -0.04 1.64 1.77 2w0sB1 LEU 12 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 2w0sB1 LEU 12 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.01 2w0sB1 ASP 13 H 0.21 0.11 0.13 -0.55 8.40 8.31 2w0sB1 ASP 13 HA 0.12 0.06 0.61 -0.75 4.63 4.67 2w0sB1 ASP 13 HB2 0.19 0.00 0.10 -0.04 2.71 2.96 2w0sB1 ASP 13 HB3 0.12 0.04 -0.07 -0.04 2.70 2.76 2w0sB1 LYS 14 H 0.06 0.11 0.14 -0.55 8.42 8.17 2w0sB1 LYS 14 HA 0.03 -0.03 0.33 -0.75 4.32 3.90 2w0sB1 LYS 14 HB2 0.05 0.33 0.09 -0.04 1.87 2.29 2w0sB1 LYS 14 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 2w0sB1 LYS 14 HG2 0.07 -0.22 -0.56 -0.04 1.46 0.71 2w0sB1 LYS 14 HG3 0.05 0.07 -0.36 -0.04 1.46 1.18 2w0sB1 LYS 14 HD2 0.04 0.10 -0.02 -0.04 1.69 1.77 2w0sB1 LYS 14 HD3 0.04 -0.09 0.02 -0.04 1.68 1.62 2w0sB1 LYS 14 HE2 0.07 -0.09 -0.04 -0.04 2.99 2.89 2w0sB1 LYS 14 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 2w0sB1 SER 15 H 0.02 0.23 -0.48 -0.55 8.46 7.68 2w0sB1 SER 15 HA -0.01 0.16 0.51 -0.75 4.49 4.39 2w0sB1 SER 15 HB2 -0.09 0.14 -0.05 -0.04 3.95 3.91 2w0sB1 SER 15 HB3 -0.04 -0.05 -0.11 -0.04 3.93 3.69 2w0sB1 GLY 16 H -0.00 -0.05 -0.34 -0.55 8.43 7.49 2w0sB1 GLY 16 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.67 2w0sB1 GLY 16 HA3 -0.03 0.22 0.29 -0.51 4.01 3.99 2w0sB1 LYS 17 H -0.02 0.09 -0.23 -0.55 8.42 7.69 2w0sB1 LYS 17 HA -0.14 0.15 0.34 -0.75 4.32 3.92 2w0sB1 LYS 17 HB2 -0.01 0.04 -0.05 -0.04 1.87 1.80 2w0sB1 LYS 17 HB3 0.06 0.14 -0.07 -0.04 1.79 1.87 2w0sB1 LYS 17 HG2 0.01 -0.12 -0.07 -0.04 1.46 1.25 2w0sB1 LYS 17 HG3 0.02 -0.01 -0.12 -0.04 1.46 1.32 2w0sB1 LYS 17 HD2 0.14 0.04 -0.27 -0.04 1.69 1.56 2w0sB1 LYS 17 HD3 0.06 0.06 -0.50 -0.04 1.68 1.26 2w0sB1 LYS 17 HE2 0.14 -0.02 -0.07 -0.04 2.99 3.01 2w0sB1 LYS 17 HE3 0.09 0.20 -0.23 -0.04 2.99 3.02 2w0sB1 THR 18 H -0.05 -0.01 -0.27 -0.55 8.28 7.40 2w0sB1 THR 18 HA -0.10 0.14 0.49 -0.75 4.39 4.17 2w0sB1 THR 18 HB -0.04 -0.02 -0.01 -0.04 4.32 4.21 2w0sB1 THR 18 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 2w0sB1 THR 19 H -0.09 0.03 -0.20 -0.55 8.28 7.48 2w0sB1 THR 19 HA -0.10 0.08 0.43 -0.75 4.39 4.04 2w0sB1 THR 19 HB -0.08 0.12 0.11 -0.04 4.32 4.43 2w0sB1 THR 19 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.06 2w0sB1 GLN 20 H -0.18 0.47 -0.13 -0.55 8.47 8.09 2w0sB1 GLN 20 HA -0.14 0.00 0.33 -0.75 4.36 3.80 2w0sB1 GLN 20 HB2 -0.36 0.05 0.04 -0.04 2.15 1.84 2w0sB1 GLN 20 HB3 -0.13 0.01 -0.05 -0.04 2.02 1.80 2w0sB1 GLN 20 HG2 -0.07 0.04 -0.01 -0.04 2.40 2.32 2w0sB1 GLN 20 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 2w0sB1 GLN 20 HE21 -0.01 -0.04 -0.12 -0.04 6.97 6.75 2w0sB1 GLN 20 HE22 -0.01 0.03 -0.09 -0.04 7.69 7.58 2w0sB1 CYS 21 H -0.50 0.49 -0.29 -0.55 8.50 7.66 2w0sB1 CYS 21 HA -0.41 0.03 0.50 -0.75 4.58 3.95 2w0sB1 CYS 21 HB2 -0.33 0.06 0.15 -0.04 2.97 2.80 2w0sB1 CYS 21 HB3 -0.50 -0.01 -0.09 -0.04 2.97 2.32 2w0sB1 MET 22 H -0.26 0.50 -0.20 -0.55 8.47 7.97 2w0sB1 MET 22 HA -0.25 0.01 0.42 -0.75 4.52 3.94 2w0sB1 MET 22 HB2 -0.14 0.22 0.25 -0.04 2.15 2.43 2w0sB1 MET 22 HB3 -0.12 -0.05 0.00 -0.04 2.03 1.82 2w0sB1 MET 22 HG2 -0.21 0.19 0.05 -0.04 2.63 2.62 2w0sB1 MET 22 HG3 -0.12 -0.09 -0.02 -0.04 2.56 2.29 2w0sB1 MET 22 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.95 2w0sB1 ASN 23 H -0.14 0.39 -0.13 -0.55 8.53 8.10 2w0sB1 ASN 23 HA -0.07 0.01 0.42 -0.75 4.76 4.37 2w0sB1 ASN 23 HB2 -0.07 0.13 0.15 -0.04 2.88 3.05 2w0sB1 ASN 23 HB3 -0.04 0.01 -0.02 -0.04 2.79 2.70 2w0sB1 ASN 23 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.86 2w0sB1 ASN 23 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 2w0sB1 ILE 24 H -0.09 0.47 -0.13 -0.55 8.25 7.95 2w0sB1 ILE 24 HA -0.02 0.01 0.29 -0.75 4.18 3.70 2w0sB1 ILE 24 HB -0.02 0.07 0.11 -0.04 1.89 2.02 2w0sB1 ILE 24 HG12 0.14 -0.03 -0.08 -0.04 1.49 1.47 2w0sB1 ILE 24 HG13 0.02 0.02 -0.04 -0.04 1.21 1.17 2w0sB1 ILE 24 HG23 0.02 0.00 -0.23 -0.04 0.93 0.68 2w0sB1 ILE 24 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 2w0sB1 MET 25 H -0.12 0.42 -0.38 -0.55 8.47 7.85 2w0sB1 MET 25 HA -0.04 0.05 0.31 -0.75 4.52 4.08 2w0sB1 MET 25 HB2 -0.15 0.10 0.10 -0.04 2.15 2.16 2w0sB1 MET 25 HB3 -0.09 -0.05 0.02 -0.04 2.03 1.88 2w0sB1 MET 25 HG2 -0.25 0.26 -0.01 -0.04 2.63 2.59 2w0sB1 MET 25 HG3 -0.26 -0.10 -0.05 -0.04 2.56 2.11 2w0sB1 MET 25 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 2w0sB1 GLU 26 H -0.07 0.38 -0.23 -0.55 8.60 8.14 2w0sB1 GLU 26 HA -0.03 0.08 0.70 -0.75 4.29 4.29 2w0sB1 GLU 26 HB2 -0.05 0.06 0.15 -0.04 2.09 2.22 2w0sB1 GLU 26 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.88 2w0sB1 GLU 26 HG2 -0.04 -0.06 0.00 -0.04 2.34 2.20 2w0sB1 GLU 26 HG3 -0.06 0.00 -0.05 -0.04 2.34 2.18 2w0sB1 SER 27 H -0.03 0.54 -0.03 -0.55 8.46 8.39 2w0sB1 SER 27 HA -0.02 0.03 0.50 -0.75 4.49 4.25 2w0sB1 SER 27 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 2w0sB1 SER 27 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 2w0sB1 ILE 28 H -0.02 0.29 -0.47 -0.55 8.25 7.50 2w0sB1 ILE 28 HA -0.01 0.16 0.88 -0.75 4.18 4.46 2w0sB1 ILE 28 HB -0.01 0.05 -0.06 -0.04 1.89 1.82 2w0sB1 ILE 28 HG12 -0.02 0.04 -0.07 -0.04 1.49 1.40 2w0sB1 ILE 28 HG13 -0.02 -0.11 -0.58 -0.04 1.21 0.46 2w0sB1 ILE 28 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 2w0sB1 ILE 28 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 2w0sB1 PRO 29 HA -0.00 0.05 0.50 -0.51 4.44 4.47 2w0sB1 PRO 29 HB2 0.01 -0.00 0.10 -0.04 2.28 2.34 2w0sB1 PRO 29 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2w0sB1 PRO 29 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 2w0sB1 PRO 29 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2w0sB1 PRO 29 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 2w0sB1 PRO 29 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 2w0sB1 ALA 30 H 0.00 0.13 0.24 -0.55 8.40 8.23 2w0sB1 ALA 30 HA 0.01 0.15 0.31 -0.75 4.34 4.05 2w0sB1 ALA 30 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 2w0sB1 ASN 31 H 0.01 0.04 -0.29 -0.55 8.53 7.74 2w0sB1 THR 32 H 0.01 0.20 -0.44 -0.55 8.28 7.50 2w0sB1 THR 32 HA -0.00 0.24 0.88 -0.75 4.39 4.75 2w0sB1 THR 32 HB 0.00 0.06 0.13 -0.04 4.32 4.48 2w0sB1 THR 32 HG23 0.01 -0.03 -0.16 -0.04 1.22 0.99 2w0sB1 ILE 33 H 0.01 0.22 0.01 -0.55 8.25 7.95 2w0sB1 ILE 33 HA 0.00 0.26 1.00 -0.75 4.18 4.68 2w0sB1 ILE 33 HB 0.00 0.01 -0.27 -0.04 1.89 1.59 2w0sB1 ILE 33 HG12 0.02 -0.06 -0.13 -0.04 1.49 1.28 2w0sB1 ILE 33 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.11 2w0sB1 ILE 33 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 2w0sB1 ILE 33 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.62 2w0sB1 LYS 34 H 0.03 0.57 0.28 -0.55 8.42 8.74 2w0sB1 LYS 34 HA 0.07 0.12 0.88 -0.75 4.32 4.64 2w0sB1 LYS 34 HB2 0.05 0.07 -0.15 -0.04 1.87 1.80 2w0sB1 LYS 34 HB3 0.03 0.05 -0.01 -0.04 1.79 1.82 2w0sB1 LYS 34 HG2 0.23 -0.03 -0.14 -0.04 1.46 1.48 2w0sB1 LYS 34 HG3 0.11 -0.04 -0.48 -0.04 1.46 1.01 2w0sB1 LYS 34 HD2 0.10 -0.08 0.10 -0.04 1.69 1.77 2w0sB1 LYS 34 HD3 0.14 0.03 0.01 -0.04 1.68 1.81 2w0sB1 LYS 34 HE2 0.33 -0.05 -0.05 -0.04 2.99 3.18 2w0sB1 LYS 34 HE3 0.05 0.14 -0.04 -0.04 2.99 3.10 2w0sB1 TYR 35 H 0.15 0.16 0.14 -0.55 8.29 8.19 2w0sB1 TYR 35 HA -0.03 0.26 0.90 -0.75 4.56 4.94 2w0sB1 TYR 35 HB2 -0.03 0.03 0.03 -0.04 3.06 3.05 2w0sB1 TYR 35 HB3 -0.04 -0.02 0.14 -0.04 2.98 3.03 2w0sB1 TYR 35 HD2 -0.05 0.11 -0.02 -0.04 7.15 7.15 2w0sB1 TYR 35 HE2 -0.07 -0.05 -0.09 -0.04 6.85 6.59 2w0sB1 LEU 36 H -0.22 0.78 0.36 -0.55 8.37 8.75 2w0sB1 LEU 36 HA -0.53 0.13 0.96 -0.75 4.35 4.16 2w0sB1 LEU 36 HB2 -0.13 0.04 -0.14 -0.04 1.64 1.38 2w0sB1 LEU 36 HB3 -0.31 -0.05 0.01 -0.04 1.64 1.25 2w0sB1 LEU 36 HG -0.10 0.04 -0.12 -0.04 1.64 1.41 2w0sB1 LEU 36 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 2w0sB1 LEU 36 HD23 -0.88 0.00 0.00 -0.04 0.89 -0.03 2w0sB1 ASN 37 H -0.70 0.15 0.11 -0.55 8.53 7.54 2w0sB1 ASN 37 HA -0.33 0.09 0.97 -0.75 4.76 4.74 2w0sB1 ASN 37 HB2 -0.42 -0.02 0.05 -0.04 2.88 2.45 2w0sB1 ASN 37 HB3 -0.26 -0.00 -0.01 -0.04 2.79 2.47 2w0sB1 ASN 37 HD21 0.07 -0.07 -0.03 -0.04 7.03 6.96 2w0sB1 ASN 37 HD22 0.11 0.00 -0.03 -0.04 7.74 7.78 2w0sB1 PHE 38 H 0.03 0.59 0.29 -0.55 8.34 8.69 2w0sB1 PHE 38 HA -0.05 -0.08 0.48 -0.75 4.62 4.21 2w0sB1 PHE 38 HB2 0.05 0.34 0.08 -0.04 3.15 3.58 2w0sB1 PHE 38 HB3 0.06 -0.12 -0.10 -0.04 3.06 2.85 2w0sB1 PHE 38 HD2 0.02 0.08 -0.03 -0.04 7.28 7.30 2w0sB1 PHE 38 HE2 -0.04 0.04 -0.05 -0.04 7.38 7.30 2w0sB1 PHE 38 HZ -0.03 0.00 -0.03 -0.04 7.32 7.22 2w0sB1 PRO 39 HA 0.40 0.10 0.30 -0.51 4.44 4.73 2w0sB1 PRO 39 HB2 0.12 0.01 -0.25 -0.04 2.28 2.12 2w0sB1 PRO 39 HB3 0.28 0.05 -0.03 -0.04 2.02 2.28 2w0sB1 PRO 39 HG2 0.22 0.03 -0.05 -0.04 2.03 2.19 2w0sB1 PRO 39 HG3 0.60 0.03 -0.01 -0.04 2.03 2.61 2w0sB1 PRO 39 HD2 0.13 0.04 0.02 -0.04 3.68 3.83 2w0sB1 PRO 39 HD3 0.18 0.13 0.47 -0.04 3.65 4.39 2w0sB1 GLN 40 H 0.19 0.19 0.02 -0.55 8.47 8.32 2w0sB1 GLN 40 HA -0.14 0.17 0.57 -0.75 4.36 4.22 2w0sB1 GLN 40 HB2 -0.32 0.15 0.16 -0.04 2.15 2.09 2w0sB1 GLN 40 HB3 0.16 -0.06 0.27 -0.04 2.02 2.34 2w0sB1 GLN 40 HG2 -0.43 0.06 0.08 -0.04 2.40 2.07 2w0sB1 GLN 40 HG3 0.05 -0.18 0.07 -0.04 2.39 2.29 2w0sB1 GLN 40 HE21 -0.30 0.03 0.06 -0.04 6.97 6.72 2w0sB1 GLN 40 HE22 -0.11 -0.03 0.03 -0.04 7.69 7.55 2w0sB1 ARG 41 H -0.00 0.36 0.04 -0.55 8.46 8.30 2w0sB1 ARG 41 HA 0.03 -0.02 0.00 -0.75 4.34 3.59 2w0sB1 ARG 41 HB2 0.02 0.03 -0.03 -0.04 1.90 1.88 2w0sB1 ARG 41 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 2w0sB1 ARG 41 HG2 0.04 -0.02 -0.14 -0.04 1.67 1.51 2w0sB1 ARG 41 HG3 0.05 0.13 -0.13 -0.04 1.67 1.68 2w0sB1 ARG 41 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 2w0sB1 ARG 41 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.16 2w0sB1 SER 42 H 0.02 0.04 -0.64 -0.55 8.46 7.33 2w0sB1 SER 42 HA 0.01 0.16 0.54 -0.75 4.49 4.46 2w0sB1 SER 42 HB2 0.02 0.03 -0.02 -0.04 3.95 3.94 2w0sB1 SER 42 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 2w0sB1 THR 43 H 0.07 0.22 -0.02 -0.55 8.28 8.01 2w0sB1 THR 43 HA 0.03 0.16 0.23 -0.75 4.39 4.06 2w0sB1 THR 43 HB 0.04 -0.06 0.24 -0.04 4.32 4.49 2w0sB1 THR 43 HG23 0.19 0.06 0.11 -0.04 1.22 1.53 2w0sB1 VAL 44 H 0.01 0.19 0.19 -0.55 8.24 8.07 2w0sB1 VAL 44 HA 0.00 0.20 0.55 -0.75 4.13 4.13 2w0sB1 VAL 44 HB -0.01 -0.02 0.07 -0.04 2.12 2.13 2w0sB1 VAL 44 HG13 -0.00 0.02 -0.00 -0.04 0.97 0.94 2w0sB1 VAL 44 HG23 -0.01 0.02 0.10 -0.04 0.95 1.02 2w0sB1 THR 45 H 0.01 0.12 -0.01 -0.55 8.28 7.85 2w0sB1 THR 45 HA -0.06 0.14 0.52 -0.75 4.39 4.23 2w0sB1 THR 45 HB -0.06 0.11 0.06 -0.04 4.32 4.40 2w0sB1 THR 45 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.13 2w0sB1 GLY 46 H 0.02 -0.04 -0.71 -0.55 8.43 7.16 2w0sB1 GLY 46 HA2 -0.01 0.03 0.30 -0.51 4.01 3.81 2w0sB1 GLY 46 HA3 0.03 0.11 0.06 -0.51 4.01 3.70 2w0sB1 LYS 47 H 0.01 0.61 -0.21 -0.55 8.42 8.27 2w0sB1 LYS 47 HA 0.02 0.09 0.31 -0.75 4.32 3.98 2w0sB1 LYS 47 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2w0sB1 LYS 47 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 2w0sB1 LYS 47 HG2 0.01 0.04 0.09 -0.04 1.46 1.56 2w0sB1 LYS 47 HG3 0.01 0.31 0.06 -0.04 1.46 1.81 2w0sB1 LYS 47 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2w0sB1 LYS 47 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2w0sB1 LYS 47 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 2w0sB1 LYS 47 HE3 0.01 -0.02 0.06 -0.04 2.99 3.00 2w0sB1 MET 48 H -0.02 0.27 -0.49 -0.55 8.47 7.67 2w0sB1 MET 48 HA 0.06 0.07 0.43 -0.75 4.52 4.32 2w0sB1 MET 48 HB2 -0.12 0.04 0.04 -0.04 2.15 2.07 2w0sB1 MET 48 HB3 -0.21 -0.04 -0.08 -0.04 2.03 1.66 2w0sB1 MET 48 HG2 0.07 -0.01 -0.02 -0.04 2.63 2.63 2w0sB1 MET 48 HG3 -0.00 0.19 0.05 -0.04 2.56 2.76 2w0sB1 MET 48 HE3 -0.04 0.02 -0.09 -0.04 2.10 1.95 2w0sB1 ILE 49 H -0.12 0.46 -0.26 -0.55 8.25 7.78 2w0sB1 ILE 49 HA -0.17 -0.03 0.42 -0.75 4.18 3.64 2w0sB1 ILE 49 HB -0.13 0.11 0.09 -0.04 1.89 1.92 2w0sB1 ILE 49 HG12 -0.66 -0.12 -0.07 -0.04 1.49 0.60 2w0sB1 ILE 49 HG13 -0.27 0.59 0.14 -0.04 1.21 1.63 2w0sB1 ILE 49 HG23 -0.30 -0.03 -0.10 -0.04 0.93 0.45 2w0sB1 ILE 49 HD13 -0.42 -0.03 -0.24 -0.04 0.88 0.14 2w0sB1 ASP 50 H 0.01 0.70 -0.28 -0.55 8.40 8.28 2w0sB1 ASP 50 HA 0.06 -0.06 0.33 -0.75 4.63 4.20 2w0sB1 ASP 50 HB2 0.03 0.06 0.05 -0.04 2.71 2.80 2w0sB1 ASP 50 HB3 0.03 0.16 0.09 -0.04 2.70 2.94 2w0sB1 ASP 51 H 0.08 0.50 -0.20 -0.55 8.40 8.23 2w0sB1 ASP 51 HA 0.06 0.02 0.29 -0.75 4.63 4.25 2w0sB1 ASP 51 HB2 0.18 0.10 0.09 -0.04 2.71 3.04 2w0sB1 ASP 51 HB3 0.12 -0.02 -0.19 -0.04 2.70 2.57 2w0sB1 TYR 52 H 0.24 0.42 -0.31 -0.55 8.29 8.08 2w0sB1 TYR 52 HA 0.10 0.29 0.51 -0.75 4.56 4.71 2w0sB1 TYR 52 HB2 0.23 -0.03 -0.02 -0.04 3.06 3.20 2w0sB1 TYR 52 HB3 0.03 0.10 0.13 -0.04 2.98 3.20 2w0sB1 TYR 52 HD2 0.17 0.04 -0.03 -0.04 7.15 7.29 2w0sB1 TYR 52 HE2 0.13 -0.03 -0.00 -0.04 6.85 6.91 2w0sB1 LEU 53 H 0.13 0.56 -0.03 -0.55 8.37 8.48 2w0sB1 LEU 53 HA -0.18 -0.05 0.59 -0.75 4.35 3.96 2w0sB1 LEU 53 HB2 0.09 0.16 0.14 -0.04 1.64 1.99 2w0sB1 LEU 53 HB3 0.07 -0.14 0.07 -0.04 1.64 1.61 2w0sB1 LEU 53 HG 0.31 0.13 0.04 -0.04 1.64 2.07 2w0sB1 LEU 53 HD13 0.22 -0.01 -0.06 -0.04 0.93 1.05 2w0sB1 LEU 53 HD23 0.35 -0.03 0.03 -0.04 0.89 1.19 2w0sB1 THR 54 H 0.02 0.55 -0.14 -0.55 8.28 8.16 2w0sB1 THR 54 HA -0.02 0.16 0.76 -0.75 4.39 4.54 2w0sB1 THR 54 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 2w0sB1 THR 54 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 2w0sB1 ARG 55 H -0.10 0.22 -0.66 -0.55 8.46 7.37 2w0sB1 ARG 55 HA -0.10 0.06 0.31 -0.75 4.34 3.86 2w0sB1 ARG 55 HB2 -0.05 0.18 -0.24 -0.04 1.90 1.75 2w0sB1 ARG 55 HB3 -0.06 -0.07 0.18 -0.04 1.80 1.82 2w0sB1 ARG 55 HG2 -0.12 -0.05 -0.00 -0.04 1.67 1.46 2w0sB1 ARG 55 HG3 -0.12 0.03 -0.17 -0.04 1.67 1.38 2w0sB1 ARG 55 HD2 -0.04 0.04 -0.10 -0.04 3.22 3.08 2w0sB1 ARG 55 HD3 -0.06 -0.06 -0.03 -0.04 3.22 3.03 2w0sB1 LYS 56 H 0.01 0.57 -0.16 -0.55 8.42 8.28 2w0sB1 LYS 56 HA -0.01 0.19 0.95 -0.75 4.32 4.69 2w0sB1 LYS 56 HB2 0.00 -0.07 0.18 -0.04 1.87 1.95 2w0sB1 LYS 56 HB3 0.00 0.08 -0.03 -0.04 1.79 1.80 2w0sB1 LYS 56 HG2 0.03 0.09 0.01 -0.04 1.46 1.54 2w0sB1 LYS 56 HG3 0.03 -0.07 -0.03 -0.04 1.46 1.35 2w0sB1 LYS 56 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 2w0sB1 LYS 56 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2w0sB1 LYS 56 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2w0sB1 LYS 56 HE3 0.01 0.09 -0.02 -0.04 2.99 3.04 2w0sB1 LYS 57 H 0.01 0.26 -0.27 -0.55 8.42 7.86 2w0sB1 LYS 57 HA -0.07 0.01 0.28 -0.75 4.32 3.79 2w0sB1 LYS 57 HB2 0.09 -0.09 -0.40 -0.04 1.87 1.42 2w0sB1 LYS 57 HB3 -0.13 -0.01 -0.15 -0.04 1.79 1.45 2w0sB1 LYS 57 HG2 -0.13 -0.06 0.12 -0.04 1.46 1.35 2w0sB1 LYS 57 HG3 -0.02 0.40 0.34 -0.04 1.46 2.14 2w0sB1 LYS 57 HD2 0.10 -0.05 -0.06 -0.04 1.69 1.64 2w0sB1 LYS 57 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2w0sB1 LYS 57 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.94 2w0sB1 LYS 57 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 2w0sB1 THR 58 H -0.15 0.17 0.11 -0.55 8.28 7.87 2w0sB1 THR 58 HA 0.27 0.27 0.89 -0.75 4.39 5.06 2w0sB1 THR 58 HB 0.07 0.00 0.03 -0.04 4.32 4.38 2w0sB1 THR 58 HG23 0.07 0.02 -0.00 -0.04 1.22 1.26 2w0sB1 TYR 59 H 0.26 0.34 0.16 -0.55 8.29 8.50 2w0sB1 TYR 59 HA 0.01 0.15 0.72 -0.75 4.56 4.69 2w0sB1 TYR 59 HB2 -0.18 0.00 -0.09 -0.04 3.06 2.75 2w0sB1 TYR 59 HB3 -0.06 -0.07 0.04 -0.04 2.98 2.85 2w0sB1 TYR 59 HD2 0.01 -0.04 -0.19 -0.04 7.15 6.89 2w0sB1 TYR 59 HE2 0.02 0.03 -0.14 -0.04 6.85 6.72 2w0sB1 ASN 60 H 0.14 0.16 0.12 -0.55 8.53 8.40 2w0sB1 ASN 60 HA 0.13 0.14 0.59 -0.75 4.76 4.86 2w0sB1 ASN 60 HB2 0.10 0.07 0.19 -0.04 2.88 3.19 2w0sB1 ASN 60 HB3 0.16 -0.30 0.02 -0.04 2.79 2.64 2w0sB1 ASN 60 HD21 -0.06 0.10 0.04 -0.04 7.03 7.07 2w0sB1 ASN 60 HD22 -0.00 -0.08 0.03 -0.04 7.74 7.64 2w0sB1 ASP 61 H 0.16 0.23 0.22 -0.55 8.40 8.47 2w0sB1 ASP 61 HA 0.07 0.12 0.52 -0.75 4.63 4.58 2w0sB1 ASP 61 HB2 -0.05 -0.06 0.15 -0.04 2.71 2.71 2w0sB1 ASP 61 HB3 -0.08 0.08 0.01 -0.04 2.70 2.68 2w0sB1 HIS 62 H 0.37 0.08 -0.22 -0.55 8.41 8.09 2w0sB1 HIS 62 HA 0.06 0.11 0.30 -0.75 4.63 4.34 2w0sB1 HIS 62 HB2 0.02 -0.01 -0.01 -0.04 3.26 3.23 2w0sB1 HIS 62 HB3 0.04 0.07 0.02 -0.04 3.20 3.28 2w0sB1 HIS 62 HD2 0.06 0.02 -0.01 -0.04 6.97 6.99 2w0sB1 HIS 62 HE1 0.04 0.06 0.02 -0.04 7.75 7.83 2w0sB1 ILE 63 H 0.11 0.05 -0.36 -0.55 8.25 7.51 2w0sB1 ILE 63 HA -0.01 0.11 0.52 -0.75 4.18 4.04 2w0sB1 ILE 63 HB 0.05 -0.03 0.08 -0.04 1.89 1.95 2w0sB1 ILE 63 HG12 -0.11 -0.02 -0.09 -0.04 1.49 1.22 2w0sB1 ILE 63 HG13 -0.02 0.03 0.02 -0.04 1.21 1.19 2w0sB1 ILE 63 HG23 0.08 0.08 0.05 -0.04 0.93 1.09 2w0sB1 ILE 63 HD13 0.09 0.01 -0.02 -0.04 0.88 0.93 2w0sB1 VAL 64 H -0.07 0.58 -0.13 -0.55 8.24 8.08 2w0sB1 VAL 64 HA -0.30 -0.01 0.25 -0.75 4.13 3.32 2w0sB1 VAL 64 HB -0.42 -0.03 0.03 -0.04 2.12 1.65 2w0sB1 VAL 64 HG13 -0.55 0.09 -0.03 -0.04 0.97 0.44 2w0sB1 VAL 64 HG23 0.11 0.10 -0.07 -0.04 0.95 1.05 2w0sB1 ASN 65 H 0.04 0.48 -0.34 -0.55 8.53 8.17 2w0sB1 ASN 65 HA 0.17 -0.01 0.35 -0.75 4.76 4.52 2w0sB1 ASN 65 HB2 0.06 0.20 0.09 -0.04 2.88 3.19 2w0sB1 ASN 65 HB3 0.11 -0.03 -0.05 -0.04 2.79 2.78 2w0sB1 ASN 65 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 2w0sB1 ASN 65 HD22 0.10 -0.02 -0.05 -0.04 7.74 7.73 2w0sB1 LEU 66 H -0.03 0.42 -0.25 -0.55 8.37 7.98 2w0sB1 LEU 66 HA -0.05 0.06 0.69 -0.75 4.35 4.30 2w0sB1 LEU 66 HB2 -0.17 -0.03 0.12 -0.04 1.64 1.52 2w0sB1 LEU 66 HB3 -0.20 0.03 0.08 -0.04 1.64 1.51 2w0sB1 LEU 66 HG -0.08 0.02 0.08 -0.04 1.64 1.62 2w0sB1 LEU 66 HD13 -0.09 0.12 -0.19 -0.04 0.93 0.74 2w0sB1 LEU 66 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 2w0sB1 LEU 67 H -0.10 0.55 -0.06 -0.55 8.37 8.22 2w0sB1 LEU 67 HA -0.11 0.02 0.59 -0.75 4.35 4.10 2w0sB1 LEU 67 HB2 -0.32 0.12 0.13 -0.04 1.64 1.53 2w0sB1 LEU 67 HB3 -0.34 0.00 -0.05 -0.04 1.64 1.21 2w0sB1 LEU 67 HG -0.27 0.05 -0.11 -0.04 1.64 1.27 2w0sB1 LEU 67 HD13 -0.60 -0.01 -0.15 -0.04 0.93 0.12 2w0sB1 LEU 67 HD23 -0.17 -0.01 0.00 -0.04 0.89 0.68 2w0sB1 PHE 68 H 0.08 0.55 -0.17 -0.55 8.34 8.25 2w0sB1 PHE 68 HA 0.01 0.01 0.32 -0.75 4.62 4.20 2w0sB1 PHE 68 HB2 0.00 0.20 0.11 -0.04 3.15 3.42 2w0sB1 PHE 68 HB3 -0.01 -0.04 -0.12 -0.04 3.06 2.85 2w0sB1 PHE 68 HD2 0.02 0.06 -0.09 -0.04 7.28 7.22 2w0sB1 PHE 68 HE2 0.15 -0.01 -0.07 -0.04 7.38 7.41 2w0sB1 PHE 68 HZ 0.23 -0.02 -0.05 -0.04 7.32 7.44 2w0sB1 CYS 69 H 0.15 0.37 -0.15 -0.55 8.50 8.32 2w0sB1 CYS 69 HA 0.11 0.03 0.41 -0.75 4.58 4.37 2w0sB1 CYS 69 HB2 0.14 0.11 0.14 -0.04 2.97 3.32 2w0sB1 CYS 69 HB3 0.10 0.02 0.15 -0.04 2.97 3.20 2w0sB1 ALA 70 H 0.09 0.61 -0.11 -0.55 8.40 8.44 2w0sB1 ALA 70 HA 0.25 0.01 0.32 -0.75 4.34 4.16 2w0sB1 ALA 70 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 2w0sB1 ASN 71 H 0.08 0.53 -0.42 -0.55 8.53 8.18 2w0sB1 ASN 71 HA 0.17 -0.10 0.46 -0.75 4.76 4.53 2w0sB1 ASN 71 HB2 0.03 0.13 0.03 -0.04 2.88 3.03 2w0sB1 ASN 71 HB3 0.12 0.23 0.09 -0.04 2.79 3.19 2w0sB1 ASN 71 HD21 0.18 0.14 0.06 -0.04 7.03 7.37 2w0sB1 ASN 71 HD22 0.13 -0.11 -0.03 -0.04 7.74 7.68 2w0sB1 ARG 72 H 0.06 0.53 -0.23 -0.55 8.46 8.26 2w0sB1 ARG 72 HA -0.08 0.03 0.61 -0.75 4.34 4.14 2w0sB1 ARG 72 HB2 -0.27 0.20 0.22 -0.04 1.90 2.02 2w0sB1 ARG 72 HB3 -0.54 -0.04 -0.00 -0.04 1.80 1.17 2w0sB1 ARG 72 HG2 -1.38 -0.01 -0.03 -0.04 1.67 0.21 2w0sB1 ARG 72 HG3 -0.42 0.06 -0.04 -0.04 1.67 1.23 2w0sB1 ARG 72 HD2 -0.78 -0.02 -0.07 -0.04 3.22 2.31 2w0sB1 ARG 72 HD3 -0.55 -0.14 -0.29 -0.04 3.22 2.20 2w0sB1 TRP 73 H 0.21 0.47 0.06 -0.55 7.97 8.16 2w0sB1 TRP 73 HA 0.06 -0.01 0.46 -0.75 4.62 4.37 2w0sB1 TRP 73 HB2 0.01 0.04 0.12 -0.04 3.23 3.36 2w0sB1 TRP 73 HB3 0.02 -0.02 0.02 -0.04 3.23 3.21 2w0sB1 TRP 73 HD1 -0.01 0.01 -0.27 -0.04 7.22 6.91 2w0sB1 TRP 73 HE1 0.02 0.20 0.01 -0.04 10.20 10.39 2w0sB1 TRP 73 HE3 0.03 -0.09 0.03 -0.04 7.59 7.52 2w0sB1 TRP 73 HZ2 0.03 0.25 -0.24 -0.04 7.44 7.44 2w0sB1 TRP 73 HZ3 0.03 0.01 -0.09 -0.04 7.13 7.04 2w0sB1 TRP 73 HH2 0.03 0.03 -0.20 -0.04 7.19 7.01 2w0sB1 GLU 74 H 0.23 0.46 -0.26 -0.55 8.60 8.48 2w0sB1 GLU 74 HA 0.03 0.02 0.45 -0.75 4.29 4.03 2w0sB1 GLU 74 HB2 -0.08 0.11 0.06 -0.04 2.09 2.13 2w0sB1 GLU 74 HB3 -0.32 -0.06 0.11 -0.04 1.99 1.68 2w0sB1 GLU 74 HG2 0.02 -0.03 0.08 -0.04 2.34 2.36 2w0sB1 GLU 74 HG3 0.12 0.30 0.12 -0.04 2.34 2.84 2w0sB1 PHE 75 H 0.33 0.57 -0.46 -0.55 8.34 8.23 2w0sB1 PHE 75 HA 0.14 0.10 0.72 -0.75 4.62 4.83 2w0sB1 PHE 75 HB2 0.31 0.21 0.11 -0.04 3.15 3.74 2w0sB1 PHE 75 HB3 0.24 -0.07 0.10 -0.04 3.06 3.29 2w0sB1 PHE 75 HD2 -0.01 0.14 0.06 -0.04 7.28 7.43 2w0sB1 PHE 75 HE2 -0.14 -0.03 0.05 -0.04 7.38 7.22 2w0sB1 PHE 75 HZ -0.10 -0.07 0.03 -0.04 7.32 7.14 2w0sB1 ALA 76 H 0.17 0.40 -0.05 -0.55 8.40 8.37 2w0sB1 ALA 76 HA 0.07 0.03 0.45 -0.75 4.34 4.14 2w0sB1 ALA 76 HB3 -0.06 0.03 0.11 -0.04 1.41 1.46 2w0sB1 SER 77 H 0.15 0.21 -0.20 -0.55 8.46 8.08 2w0sB1 SER 77 HA 0.10 0.09 0.49 -0.75 4.49 4.41 2w0sB1 SER 77 HB2 0.10 0.05 0.10 -0.04 3.95 4.16 2w0sB1 SER 77 HB3 0.10 0.03 -0.08 -0.04 3.93 3.93 2w0sB1 PHE 78 H 0.27 0.11 -0.18 -0.55 8.34 7.99 2w0sB1 PHE 78 HA 0.05 0.03 0.39 -0.75 4.62 4.33 2w0sB1 PHE 78 HB2 0.08 -0.02 0.13 -0.04 3.15 3.30 2w0sB1 PHE 78 HB3 0.21 0.12 0.17 -0.04 3.06 3.52 2w0sB1 PHE 78 HD2 0.10 0.00 -0.08 -0.04 7.28 7.27 2w0sB1 PHE 78 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 2w0sB1 PHE 78 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 2w0sB1 ILE 79 H 0.28 0.66 -0.07 -0.55 8.25 8.57 2w0sB1 ILE 79 HA -0.01 0.01 0.35 -0.75 4.18 3.78 2w0sB1 ILE 79 HB 0.09 0.05 0.17 -0.04 1.89 2.17 2w0sB1 ILE 79 HG12 0.18 -0.04 -0.04 -0.04 1.49 1.55 2w0sB1 ILE 79 HG13 0.35 0.09 0.05 -0.04 1.21 1.66 2w0sB1 ILE 79 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.71 2w0sB1 ILE 79 HD13 0.27 -0.03 -0.12 -0.04 0.88 0.95 2w0sB1 GLN 80 H 0.03 0.44 -0.05 -0.55 8.47 8.35 2w0sB1 GLN 80 HA -0.02 -0.02 0.43 -0.75 4.36 4.00 2w0sB1 GLN 80 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 2w0sB1 GLN 80 HB3 0.03 0.15 0.22 -0.04 2.02 2.38 2w0sB1 GLN 80 HG2 0.03 -0.03 0.01 -0.04 2.40 2.37 2w0sB1 GLN 80 HG3 0.00 0.00 -0.22 -0.04 2.39 2.13 2w0sB1 GLN 80 HE21 -0.00 -0.02 0.05 -0.04 6.97 6.96 2w0sB1 GLN 80 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 2w0sB1 GLU 81 H -0.04 0.57 -0.16 -0.55 8.60 8.43 2w0sB1 GLU 81 HA -0.04 -0.02 0.37 -0.75 4.29 3.85 2w0sB1 GLU 81 HB2 -0.10 0.07 0.16 -0.04 2.09 2.18 2w0sB1 GLU 81 HB3 -0.08 -0.04 -0.02 -0.04 1.99 1.81 2w0sB1 GLU 81 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2w0sB1 GLU 81 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2w0sB1 GLN 82 H -0.29 0.59 -0.06 -0.55 8.47 8.17 2w0sB1 GLN 82 HA -0.17 -0.01 0.42 -0.75 4.36 3.84 2w0sB1 GLN 82 HB2 -0.26 0.09 0.10 -0.04 2.15 2.05 2w0sB1 GLN 82 HB3 -0.20 -0.02 -0.09 -0.04 2.02 1.67 2w0sB1 GLN 82 HG2 -0.96 0.25 0.10 -0.04 2.40 1.75 2w0sB1 GLN 82 HG3 -0.90 -0.09 -0.07 -0.04 2.39 1.29 2w0sB1 GLN 82 HE21 -0.14 -0.02 -0.05 -0.04 6.97 6.72 2w0sB1 GLN 82 HE22 -0.38 -0.03 -0.07 -0.04 7.69 7.17 2w0sB1 LEU 83 H -0.10 0.53 -0.04 -0.55 8.37 8.21 2w0sB1 LEU 83 HA -0.06 0.23 0.41 -0.75 4.35 4.18 2w0sB1 LEU 83 HB2 -0.05 0.04 0.13 -0.04 1.64 1.71 2w0sB1 LEU 83 HB3 -0.05 0.03 -0.03 -0.04 1.64 1.56 2w0sB1 LEU 83 HG -0.07 0.16 -0.02 -0.04 1.64 1.67 2w0sB1 LEU 83 HD13 -0.06 -0.04 -0.13 -0.04 0.93 0.66 2w0sB1 LEU 83 HD23 -0.06 0.08 -0.29 -0.04 0.89 0.58 2w0sB1 GLU 84 H -0.05 0.53 -0.08 -0.55 8.60 8.45 2w0sB1 GLU 84 HA -0.03 0.02 0.50 -0.75 4.29 4.03 2w0sB1 GLU 84 HB2 -0.03 0.13 0.17 -0.04 2.09 2.32 2w0sB1 GLU 84 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 2w0sB1 GLU 84 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.34 2w0sB1 GLU 84 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.36 2w0sB1 GLN 85 H -0.06 0.44 -0.23 -0.55 8.47 8.08 2w0sB1 GLN 85 HA -0.03 0.01 0.53 -0.75 4.36 4.12 2w0sB1 GLN 85 HB2 -0.07 0.10 0.21 -0.04 2.15 2.35 2w0sB1 GLN 85 HB3 -0.04 -0.06 0.18 -0.04 2.02 2.06 2w0sB1 GLN 85 HG2 -0.02 -0.03 0.08 -0.04 2.40 2.39 2w0sB1 GLN 85 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 2w0sB1 GLN 85 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 2w0sB1 GLN 85 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2w0sB1 GLY 86 H -0.04 0.43 -0.70 -0.55 8.43 7.58 2w0sB1 GLY 86 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 2w0sB1 GLY 86 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 2w0sB1 ILE 87 H -0.05 0.32 -0.36 -0.55 8.25 7.61 2w0sB1 ILE 87 HA -0.02 0.26 0.78 -0.75 4.18 4.44 2w0sB1 ILE 87 HB -0.07 -0.09 -0.10 -0.04 1.89 1.59 2w0sB1 ILE 87 HG12 -0.04 -0.11 -0.11 -0.04 1.49 1.20 2w0sB1 ILE 87 HG13 -0.01 -0.01 -0.25 -0.04 1.21 0.90 2w0sB1 ILE 87 HG23 -0.02 -0.02 -0.47 -0.04 0.93 0.38 2w0sB1 ILE 87 HD13 -0.02 0.06 -0.22 -0.04 0.88 0.66 2w0sB1 THR 88 H -0.02 0.62 0.38 -0.55 8.28 8.71 2w0sB1 THR 88 HA -0.04 0.07 0.73 -0.75 4.39 4.40 2w0sB1 THR 88 HB -0.02 0.10 0.19 -0.04 4.32 4.55 2w0sB1 THR 88 HG23 -0.03 0.00 -0.17 -0.04 1.22 0.97 2w0sB1 LEU 89 H -0.05 0.75 0.37 -0.55 8.37 8.89 2w0sB1 LEU 89 HA -0.00 0.24 1.02 -0.75 4.35 4.86 2w0sB1 LEU 89 HB2 -0.06 -0.02 0.16 -0.04 1.64 1.67 2w0sB1 LEU 89 HB3 -0.04 -0.06 -0.07 -0.04 1.64 1.42 2w0sB1 LEU 89 HG -0.06 0.10 -0.29 -0.04 1.64 1.36 2w0sB1 LEU 89 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2w0sB1 LEU 89 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2w0sB1 ILE 90 H 0.05 0.69 0.30 -0.55 8.25 8.74 2w0sB1 ILE 90 HA 0.07 0.25 1.02 -0.75 4.18 4.76 2w0sB1 ILE 90 HB 0.14 -0.01 0.08 -0.04 1.89 2.06 2w0sB1 ILE 90 HG12 0.04 0.03 -0.28 -0.04 1.49 1.24 2w0sB1 ILE 90 HG13 0.06 -0.01 -0.15 -0.04 1.21 1.07 2w0sB1 ILE 90 HG23 0.22 -0.03 -0.16 -0.04 0.93 0.92 2w0sB1 ILE 90 HD13 0.06 0.04 -0.13 -0.04 0.88 0.81 2w0sB1 VAL 91 H 0.09 0.65 0.32 -0.55 8.24 8.74 2w0sB1 VAL 91 HA -0.02 0.33 0.98 -0.75 4.13 4.66 2w0sB1 VAL 91 HB -0.07 -0.11 0.09 -0.04 2.12 2.00 2w0sB1 VAL 91 HG13 0.18 0.02 -0.23 -0.04 0.97 0.91 2w0sB1 VAL 91 HG23 -0.09 0.02 -0.25 -0.04 0.95 0.59 2w0sB1 ASP 92 H 0.00 0.55 0.35 -0.55 8.40 8.75 2w0sB1 ASP 92 HA 0.19 -0.01 0.74 -0.75 4.63 4.79 2w0sB1 ASP 92 HB2 0.18 0.04 0.12 -0.04 2.71 3.01 2w0sB1 ASP 92 HB3 0.03 -0.11 0.30 -0.04 2.70 2.88 2w0sB1 ARG 93 H 0.22 0.49 0.29 -0.55 8.46 8.91 2w0sB1 ARG 93 HA 0.26 -0.04 0.48 -0.75 4.34 4.28 2w0sB1 ARG 93 HB2 0.20 0.35 0.06 -0.04 1.90 2.47 2w0sB1 ARG 93 HB3 0.15 -0.09 0.02 -0.04 1.80 1.84 2w0sB1 ARG 93 HG2 0.18 -0.06 0.08 -0.04 1.67 1.82 2w0sB1 ARG 93 HG3 0.13 -0.07 -0.11 -0.04 1.67 1.57 2w0sB1 ARG 93 HD2 0.06 0.24 0.01 -0.04 3.22 3.49 2w0sB1 ARG 93 HD3 -0.04 -0.07 -0.02 -0.04 3.22 3.05 2w0sB1 TYR 94 H 0.29 -0.05 0.13 -0.55 8.29 8.11 2w0sB1 TYR 94 HA -0.17 0.26 0.55 -0.75 4.56 4.44 2w0sB1 TYR 94 HB2 0.11 0.15 -0.49 -0.04 3.06 2.79 2w0sB1 TYR 94 HB3 0.16 -0.13 -0.05 -0.04 2.98 2.92 2w0sB1 TYR 94 HD2 -0.16 0.03 0.01 -0.04 7.15 7.00 2w0sB1 TYR 94 HE2 -0.20 0.13 -0.02 -0.04 6.85 6.72 2w0sB1 ALA 95 H -1.15 0.31 0.08 -0.55 8.40 7.10 2w0sB1 ALA 95 HA -0.36 0.10 0.37 -0.75 4.34 3.70 2w0sB1 ALA 95 HB3 -0.85 0.06 0.05 -0.04 1.41 0.63 2w0sB1 PHE 96 H -0.17 0.11 -0.33 -0.55 8.34 7.40 2w0sB1 PHE 96 HA 0.37 0.08 0.37 -0.75 4.62 4.69 2w0sB1 PHE 96 HB2 0.54 -0.02 -0.08 -0.04 3.15 3.55 2w0sB1 PHE 96 HB3 0.63 0.06 -0.03 -0.04 3.06 3.68 2w0sB1 PHE 96 HD2 0.40 -0.03 -0.10 -0.04 7.28 7.50 2w0sB1 PHE 96 HE2 -0.01 0.07 -0.09 -0.04 7.38 7.30 2w0sB1 PHE 96 HZ -0.37 0.10 -0.08 -0.04 7.32 6.92 2w0sB1 SER 97 H 0.37 0.08 -0.13 -0.55 8.46 8.24 2w0sB1 SER 97 HA 0.35 0.01 0.44 -0.75 4.49 4.54 2w0sB1 SER 97 HB2 0.11 0.11 0.16 -0.04 3.95 4.29 2w0sB1 SER 97 HB3 -0.12 0.05 -0.06 -0.04 3.93 3.76 2w0sB1 GLY 98 H 0.01 0.33 -0.46 -0.55 8.43 7.76 2w0sB1 GLY 98 HA2 -0.14 0.01 0.31 -0.51 4.01 3.67 2w0sB1 GLY 98 HA3 -0.02 0.12 0.26 -0.51 4.01 3.86 2w0sB1 VAL 99 H 0.09 0.50 0.08 -0.55 8.24 8.36 2w0sB1 VAL 99 HA 0.01 0.00 0.28 -0.75 4.13 3.67 2w0sB1 VAL 99 HB 0.15 0.01 0.05 -0.04 2.12 2.28 2w0sB1 VAL 99 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 2w0sB1 VAL 99 HG23 0.01 0.07 -0.11 -0.04 0.95 0.88 2w0sB1 ALA 100 H 0.03 0.65 -0.15 -0.55 8.40 8.38 2w0sB1 ALA 100 HA -0.16 0.04 0.30 -0.75 4.34 3.77 2w0sB1 ALA 100 HB3 -0.54 0.02 -0.02 -0.04 1.41 0.83 2w0sB1 TYR 101 H 0.10 0.50 -0.17 -0.55 8.29 8.17 2w0sB1 TYR 101 HA -0.16 0.02 0.61 -0.75 4.56 4.28 2w0sB1 TYR 101 HB2 -0.28 0.35 0.22 -0.04 3.06 3.31 2w0sB1 TYR 101 HB3 -0.38 -0.05 0.01 -0.04 2.98 2.51 2w0sB1 TYR 101 HD2 -0.43 0.09 0.08 -0.04 7.15 6.85 2w0sB1 TYR 101 HE2 0.09 -0.02 0.00 -0.04 6.85 6.88 2w0sB1 ALA 102 H 0.03 0.76 0.00 -0.55 8.40 8.65 2w0sB1 ALA 102 HA 0.08 0.02 0.43 -0.75 4.34 4.12 2w0sB1 ALA 102 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 2w0sB1 ALA 103 H -0.02 0.73 -0.18 -0.55 8.40 8.37 2w0sB1 ALA 103 HA -0.02 0.08 0.31 -0.75 4.34 3.96 2w0sB1 ALA 103 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 2w0sB1 ALA 104 H -0.07 0.33 -0.39 -0.55 8.40 7.72 2w0sB1 ALA 104 HA -0.09 0.06 0.42 -0.75 4.34 3.97 2w0sB1 ALA 104 HB3 -0.36 0.03 0.07 -0.04 1.41 1.11 2w0sB1 LYS 105 H 0.15 0.32 -0.44 -0.55 8.42 7.90 2w0sB1 LYS 105 HA 0.24 0.08 0.57 -0.75 4.32 4.45 2w0sB1 LYS 105 HB2 0.21 0.17 0.16 -0.04 1.87 2.37 2w0sB1 LYS 105 HB3 0.10 -0.08 0.16 -0.04 1.79 1.93 2w0sB1 LYS 105 HG2 0.12 -0.06 0.09 -0.04 1.46 1.57 2w0sB1 LYS 105 HG3 0.18 0.01 0.03 -0.04 1.46 1.64 2w0sB1 LYS 105 HD2 0.36 -0.04 -0.00 -0.04 1.69 1.97 2w0sB1 LYS 105 HD3 0.43 0.14 0.00 -0.04 1.68 2.21 2w0sB1 LYS 105 HE2 0.22 -0.05 0.04 -0.04 2.99 3.17 2w0sB1 LYS 105 HE3 0.54 -0.03 -0.01 -0.04 2.99 3.44 2w0sB1 GLY 106 H 0.05 0.39 -0.76 -0.55 8.43 7.56 2w0sB1 GLY 106 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2w0sB1 GLY 106 HA3 0.03 0.05 0.55 -0.51 4.01 4.14 2w0sB1 ALA 107 H 0.01 0.35 -0.14 -0.55 8.40 8.08 2w0sB1 ALA 107 HA -0.00 0.08 0.52 -0.75 4.34 4.18 2w0sB1 ALA 107 HB3 -0.01 -0.03 -0.17 -0.04 1.41 1.17 2w0sB1 SER 108 H -0.00 0.11 0.11 -0.55 8.46 8.13 2w0sB1 SER 108 HA -0.04 0.17 0.62 -0.75 4.49 4.49 2w0sB1 SER 108 HB2 -0.02 0.15 0.12 -0.04 3.95 4.15 2w0sB1 SER 108 HB3 -0.04 0.01 0.18 -0.04 3.93 4.04 2w0sB1 MET 109 H -0.07 0.27 0.20 -0.55 8.47 8.32 2w0sB1 MET 109 HA -0.11 0.10 0.38 -0.75 4.52 4.13 2w0sB1 MET 109 HB2 -0.08 0.09 0.09 -0.04 2.15 2.20 2w0sB1 MET 109 HB3 -0.08 0.00 0.16 -0.04 2.03 2.07 2w0sB1 MET 109 HG2 -0.10 0.04 -0.08 -0.04 2.63 2.45 2w0sB1 MET 109 HG3 -0.18 -0.02 -0.41 -0.04 2.56 1.91 2w0sB1 MET 109 HE3 -0.06 0.02 -0.00 -0.04 2.10 2.01 2w0sB1 THR 110 H -0.12 0.09 -0.11 -0.55 8.28 7.60 2w0sB1 THR 110 HA -0.24 0.16 0.43 -0.75 4.39 3.98 2w0sB1 THR 110 HB -0.13 0.08 0.01 -0.04 4.32 4.24 2w0sB1 THR 110 HG23 -0.10 0.02 0.01 -0.04 1.22 1.10 2w0sB1 LEU 111 H -0.15 0.01 -0.30 -0.55 8.37 7.38 2w0sB1 LEU 111 HA -0.29 0.14 0.58 -0.75 4.35 4.03 2w0sB1 LEU 111 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.54 2w0sB1 LEU 111 HB3 -0.12 0.05 0.10 -0.04 1.64 1.63 2w0sB1 LEU 111 HG -0.36 0.02 -0.19 -0.04 1.64 1.07 2w0sB1 LEU 111 HD13 -0.16 0.01 0.02 -0.04 0.93 0.76 2w0sB1 LEU 111 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 2w0sB1 SER 112 H -0.18 0.62 -0.09 -0.55 8.46 8.27 2w0sB1 SER 112 HA -0.07 0.02 0.35 -0.75 4.49 4.04 2w0sB1 SER 112 HB2 -0.12 0.09 0.07 -0.04 3.95 3.95 2w0sB1 SER 112 HB3 -0.02 -0.07 -0.05 -0.04 3.93 3.75 2w0sB1 LYS 113 H -0.32 0.30 -0.47 -0.55 8.42 7.38 2w0sB1 LYS 113 HA -0.47 -0.03 0.31 -0.75 4.32 3.37 2w0sB1 LYS 113 HB2 -0.50 0.09 0.17 -0.04 1.87 1.59 2w0sB1 LYS 113 HB3 -0.94 0.02 -0.02 -0.04 1.79 0.81 2w0sB1 LYS 113 HG2 -2.18 -0.07 -0.02 -0.04 1.46 -0.85 2w0sB1 LYS 113 HG3 -0.65 0.02 0.05 -0.04 1.46 0.84 2w0sB1 LYS 113 HD2 -0.43 -0.06 -0.09 -0.04 1.69 1.08 2w0sB1 LYS 113 HD3 -0.48 -0.04 -0.05 -0.04 1.68 1.07 2w0sB1 LYS 113 HE2 -0.99 0.04 -0.03 -0.04 2.99 1.97 2w0sB1 LYS 113 HE3 -1.30 -0.04 -0.04 -0.04 2.99 1.57 2w0sB1 SER 114 H -0.27 0.44 -0.07 -0.55 8.46 8.01 2w0sB1 SER 114 HA -0.03 0.05 0.39 -0.75 4.49 4.15 2w0sB1 SER 114 HB2 -0.10 -0.01 0.01 -0.04 3.95 3.80 2w0sB1 SER 114 HB3 -0.14 -0.01 0.16 -0.04 3.93 3.89 2w0sB1 TYR 115 H -0.33 0.32 -0.39 -0.55 8.29 7.34 2w0sB1 TYR 115 HA 0.09 0.05 0.44 -0.75 4.56 4.38 2w0sB1 TYR 115 HB2 0.10 0.08 0.05 -0.04 3.06 3.25 2w0sB1 TYR 115 HB3 0.12 -0.09 0.02 -0.04 2.98 2.99 2w0sB1 TYR 115 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 2w0sB1 TYR 115 HE2 0.02 -0.05 -0.08 -0.04 6.85 6.69 2w0sB1 GLU 116 H 0.23 0.37 -0.06 -0.55 8.60 8.60 2w0sB1 GLU 116 HA 0.25 0.00 0.58 -0.75 4.29 4.37 2w0sB1 GLU 116 HB2 0.59 0.07 -0.01 -0.04 2.09 2.70 2w0sB1 GLU 116 HB3 -0.01 -0.15 0.08 -0.04 1.99 1.87 2w0sB1 GLU 116 HG2 0.20 0.29 0.12 -0.04 2.34 2.90 2w0sB1 GLU 116 HG3 0.29 -0.10 0.01 -0.04 2.34 2.50 2w0sB1 SER 117 H 0.28 0.39 -0.30 -0.55 8.46 8.28 2w0sB1 SER 117 HA 0.32 0.05 0.22 -0.75 4.49 4.32 2w0sB1 SER 117 HB2 0.20 -0.11 0.04 -0.04 3.95 4.04 2w0sB1 SER 117 HB3 0.17 0.27 0.22 -0.04 3.93 4.55 2w0sB1 GLY 118 H 0.13 0.38 0.17 -0.55 8.43 8.57 2w0sB1 GLY 118 HA2 0.18 -0.06 0.32 -0.51 4.01 3.93 2w0sB1 GLY 118 HA3 0.43 0.19 0.86 -0.51 4.01 4.99 2w0sB1 LEU 119 H -0.11 0.54 0.10 -0.55 8.37 8.36 2w0sB1 LEU 119 HA -0.44 0.06 0.48 -0.75 4.35 3.70 2w0sB1 LEU 119 HB2 -0.41 -0.07 0.08 -0.04 1.64 1.19 2w0sB1 LEU 119 HB3 -0.40 0.03 0.08 -0.04 1.64 1.30 2w0sB1 LEU 119 HG -0.90 0.23 0.09 -0.04 1.64 1.02 2w0sB1 LEU 119 HD13 -0.75 -0.05 0.04 -0.04 0.93 0.13 2w0sB1 LEU 119 HD23 -1.70 -0.02 -0.04 -0.04 0.89 -0.91 2w0sB1 PRO 120 HA -0.03 0.27 0.51 -0.51 4.44 4.68 2w0sB1 PRO 120 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.16 2w0sB1 PRO 120 HB3 -0.02 0.07 0.03 -0.04 2.02 2.06 2w0sB1 PRO 120 HG2 0.02 -0.04 0.12 -0.04 2.03 2.09 2w0sB1 PRO 120 HG3 -0.01 0.10 0.14 -0.04 2.03 2.23 2w0sB1 PRO 120 HD2 -0.15 -0.00 0.23 -0.04 3.68 3.71 2w0sB1 PRO 120 HD3 -0.13 0.17 0.25 -0.04 3.65 3.90 2w0sB1 LYS 121 H -0.05 0.63 0.14 -0.55 8.42 8.59 2w0sB1 LYS 121 HA -0.09 0.06 0.60 -0.75 4.32 4.14 2w0sB1 LYS 121 HB2 -0.09 -0.07 -0.66 -0.04 1.87 1.00 2w0sB1 LYS 121 HB3 -0.06 -0.11 -0.16 -0.04 1.79 1.43 2w0sB1 LYS 121 HG2 -0.08 0.24 -0.26 -0.04 1.46 1.31 2w0sB1 LYS 121 HG3 -0.14 -0.11 -0.08 -0.04 1.46 1.09 2w0sB1 LYS 121 HD2 -0.06 -0.02 -0.12 -0.04 1.69 1.44 2w0sB1 LYS 121 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.50 2w0sB1 LYS 121 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 2w0sB1 LYS 121 HE3 -0.06 -0.08 -0.01 -0.04 2.99 2.80 2w0sB1 PRO 122 HA -0.15 0.10 0.47 -0.51 4.44 4.35 2w0sB1 PRO 122 HB2 -0.19 -0.04 -0.15 -0.04 2.28 1.86 2w0sB1 PRO 122 HB3 -0.20 0.07 0.01 -0.04 2.02 1.86 2w0sB1 PRO 122 HG2 0.18 -0.09 -0.02 -0.04 2.03 2.06 2w0sB1 PRO 122 HG3 -0.15 0.05 -0.03 -0.04 2.03 1.85 2w0sB1 PRO 122 HD2 -0.07 0.04 0.14 -0.04 3.68 3.75 2w0sB1 PRO 122 HD3 0.02 0.36 0.28 -0.04 3.65 4.27 2w0sB1 ASP 123 H -0.15 0.65 0.40 -0.55 8.40 8.75 2w0sB1 ASP 123 HA -0.09 0.15 0.73 -0.75 4.63 4.67 2w0sB1 ASP 123 HB2 -0.13 -0.02 0.07 -0.04 2.71 2.59 2w0sB1 ASP 123 HB3 -0.10 0.05 0.12 -0.04 2.70 2.72 2w0sB1 LEU 124 H -0.23 0.19 0.09 -0.55 8.37 7.87 2w0sB1 LEU 124 HA -0.36 0.25 0.74 -0.75 4.35 4.22 2w0sB1 LEU 124 HB2 -0.31 0.13 -0.33 -0.04 1.64 1.09 2w0sB1 LEU 124 HB3 -0.26 -0.09 0.02 -0.04 1.64 1.27 2w0sB1 LEU 124 HG -0.30 -0.11 -0.27 -0.04 1.64 0.91 2w0sB1 LEU 124 HD13 -0.44 0.02 -0.07 -0.04 0.93 0.40 2w0sB1 LEU 124 HD23 -0.23 -0.00 -0.16 -0.04 0.89 0.46 2w0sB1 VAL 125 H -0.34 0.61 0.28 -0.55 8.24 8.25 2w0sB1 VAL 125 HA -0.41 0.28 1.12 -0.75 4.13 4.36 2w0sB1 VAL 125 HB -1.53 -0.05 0.03 -0.04 2.12 0.53 2w0sB1 VAL 125 HG13 -0.94 -0.03 -0.20 -0.04 0.97 -0.24 2w0sB1 VAL 125 HG23 -0.81 0.03 -0.26 -0.04 0.95 -0.14 2w0sB1 ILE 126 H -0.41 0.68 0.25 -0.55 8.25 8.21 2w0sB1 ILE 126 HA -0.09 0.26 0.91 -0.75 4.18 4.50 2w0sB1 ILE 126 HB -1.10 -0.03 0.11 -0.04 1.89 0.84 2w0sB1 ILE 126 HG12 -0.23 0.04 -0.08 -0.04 1.49 1.18 2w0sB1 ILE 126 HG13 -0.38 -0.06 -0.24 -0.04 1.21 0.48 2w0sB1 ILE 126 HG23 -0.14 -0.00 -0.15 -0.04 0.93 0.60 2w0sB1 ILE 126 HD13 -0.42 0.00 -0.12 -0.04 0.88 0.31 2w0sB1 PHE 127 H 0.24 0.54 0.29 -0.55 8.34 8.85 2w0sB1 PHE 127 HA 0.02 0.17 0.84 -0.75 4.62 4.89 2w0sB1 PHE 127 HB2 0.29 0.02 -0.11 -0.04 3.15 3.31 2w0sB1 PHE 127 HB3 0.04 -0.03 0.04 -0.04 3.06 3.07 2w0sB1 PHE 127 HD2 -0.17 -0.05 -0.28 -0.04 7.28 6.73 2w0sB1 PHE 127 HE2 -0.77 -0.05 -0.16 -0.04 7.38 6.36 2w0sB1 PHE 127 HZ -0.10 -0.03 -0.07 -0.04 7.32 7.08 2w0sB1 LEU 128 H -0.49 0.56 0.29 -0.55 8.37 8.19 2w0sB1 LEU 128 HA -0.09 0.18 0.90 -0.75 4.35 4.58 2w0sB1 LEU 128 HB2 -0.15 -0.05 0.17 -0.04 1.64 1.56 2w0sB1 LEU 128 HB3 -0.10 0.14 -0.03 -0.04 1.64 1.61 2w0sB1 LEU 128 HG 0.01 0.05 -0.06 -0.04 1.64 1.60 2w0sB1 LEU 128 HD13 0.16 0.04 -0.27 -0.04 0.93 0.82 2w0sB1 LEU 128 HD23 0.03 0.02 -0.23 -0.04 0.89 0.66 2w0sB1 GLU 129 H -0.02 0.58 0.17 -0.55 8.60 8.79 2w0sB1 GLU 129 HA 0.00 -0.01 0.54 -0.75 4.29 4.08 2w0sB1 GLU 129 HB2 0.06 -0.00 0.08 -0.04 2.09 2.18 2w0sB1 GLU 129 HB3 0.07 -0.03 -0.05 -0.04 1.99 1.94 2w0sB1 GLU 129 HG2 0.26 0.00 -0.08 -0.04 2.34 2.48 2w0sB1 GLU 129 HG3 0.15 0.09 -0.21 -0.04 2.34 2.33 2w0sB1 SER 130 H 0.02 0.15 0.18 -0.55 8.46 8.27 2w0sB1 SER 130 HA 0.01 0.19 0.90 -0.75 4.49 4.83 2w0sB1 SER 130 HB2 0.03 -0.01 0.10 -0.04 3.95 4.03 2w0sB1 SER 130 HB3 0.02 -0.00 -0.11 -0.04 3.93 3.79 2w0sB1 GLY 131 H 0.02 0.18 0.03 -0.55 8.43 8.11 2w0sB1 GLY 131 HA2 0.03 0.20 0.59 -0.51 4.01 4.32 2w0sB1 GLY 131 HA3 0.03 0.01 0.35 -0.51 4.01 3.89 2w0sB1 SER 132 H 0.02 0.17 0.13 -0.55 8.46 8.23 2w0sB1 SER 132 HA 0.02 0.14 0.51 -0.75 4.49 4.41 2w0sB1 SER 132 HB2 0.01 0.07 0.15 -0.04 3.95 4.14 2w0sB1 SER 132 HB3 0.01 -0.05 0.22 -0.04 3.93 4.06 2w0sB1 LYS 133 H 0.02 0.14 0.02 -0.55 8.42 8.05 2w0sB1 GLU 134 H 0.02 0.05 -1.27 -0.55 8.60 6.85 2w0sB1 GLU 134 HA 0.02 0.29 0.98 -0.75 4.29 4.83 2w0sB1 GLU 134 HB2 0.02 -0.18 -0.04 -0.04 2.09 1.85 2w0sB1 GLU 134 HB3 0.02 0.12 -0.08 -0.04 1.99 2.01 2w0sB1 GLU 134 HG2 0.01 0.11 0.00 -0.04 2.34 2.42 2w0sB1 GLU 134 HG3 0.01 0.09 -0.18 -0.04 2.34 2.23 2w0sB1 ILE 135 H 0.03 0.46 0.05 -0.55 8.25 8.24 2w0sB1 ILE 135 HA 0.04 0.07 0.53 -0.75 4.18 4.07 2w0sB1 ILE 135 HB 0.03 0.05 0.19 -0.04 1.89 2.13 2w0sB1 ILE 135 HG12 0.04 -0.10 0.06 -0.04 1.49 1.44 2w0sB1 ILE 135 HG13 0.03 0.26 0.02 -0.04 1.21 1.48 2w0sB1 ILE 135 HG23 0.04 -0.02 -0.01 -0.04 0.93 0.89 2w0sB1 ILE 135 HD13 0.03 -0.01 0.05 -0.04 0.88 0.90 2w0sB1 ASN 136 H 0.03 0.43 -0.04 -0.55 8.53 8.41 2w0sB1 ASN 136 HA 0.03 0.07 0.37 -0.75 4.76 4.47 2w0sB1 ASN 136 HB2 0.02 0.03 -0.03 -0.04 2.88 2.87 2w0sB1 ASN 136 HB3 0.02 0.03 0.12 -0.04 2.79 2.91 2w0sB1 ASN 136 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 2w0sB1 ASN 136 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 2w0sB1 ARG 137 H 0.03 0.27 -1.35 -0.55 8.46 6.86 2w0sB1 ARG 137 HA 0.03 0.11 0.64 -0.75 4.34 4.36 2w0sB1 ARG 137 HB2 0.03 0.50 0.11 -0.04 1.90 2.50 2w0sB1 ARG 137 HB3 0.03 -0.15 0.00 -0.04 1.80 1.64 2w0sB1 ARG 137 HG2 0.02 0.24 0.06 -0.04 1.67 1.95 2w0sB1 ARG 137 HG3 0.02 -0.05 0.13 -0.04 1.67 1.73 2w0sB1 ARG 137 HD2 0.02 -0.07 0.10 -0.04 3.22 3.23 2w0sB1 ARG 137 HD3 0.02 0.02 0.07 -0.04 3.22 3.29 2w0sB1 ASN 138 H 0.05 0.52 -0.07 -0.55 8.53 8.48 2w0sB1 ASN 138 HA 0.06 -0.05 0.51 -0.75 4.76 4.53 2w0sB1 ASN 138 HB2 0.07 0.11 0.18 -0.04 2.88 3.20 2w0sB1 ASN 138 HB3 0.09 -0.09 -0.22 -0.04 2.79 2.53 2w0sB1 ASN 138 HD21 0.09 0.04 0.05 -0.04 7.03 7.17 2w0sB1 ASN 138 HD22 0.07 0.15 0.18 -0.04 7.74 8.10 2w0sB1 VAL 139 H 0.04 0.10 0.22 -0.55 8.24 8.06 2w0sB1 VAL 139 HA 0.03 0.23 0.91 -0.75 4.13 4.55 2w0sB1 VAL 139 HB 0.02 0.02 0.18 -0.04 2.12 2.30 2w0sB1 VAL 139 HG13 0.02 0.03 -0.21 -0.04 0.97 0.78 2w0sB1 VAL 139 HG23 0.03 -0.00 0.04 -0.04 0.95 0.97 2w0sB1 GLY 140 H 0.05 0.08 0.04 -0.55 8.43 8.06 2w0sB1 GLY 140 HA2 0.04 0.10 0.38 -0.51 4.01 4.02 2w0sB1 GLY 140 HA3 0.02 0.06 0.22 -0.51 4.01 3.80 2w0sB1 GLU 141 H 0.03 -0.06 -0.19 -0.55 8.60 7.84 2w0sB1 GLU 141 HA 0.01 0.17 0.58 -0.75 4.29 4.29 2w0sB1 GLU 141 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 2w0sB1 GLU 141 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 2w0sB1 GLU 141 HG2 0.03 -0.14 0.07 -0.04 2.34 2.26 2w0sB1 GLU 141 HG3 0.04 -0.04 -0.04 -0.04 2.34 2.26 2w0sB1 GLU 142 H 0.04 -0.10 -0.15 -0.55 8.60 7.84 2w0sB1 GLU 142 HA -0.01 0.46 0.83 -0.75 4.29 4.81 2w0sB1 GLU 142 HB2 0.07 -0.15 0.00 -0.04 2.09 1.97 2w0sB1 GLU 142 HB3 0.05 -0.11 0.11 -0.04 1.99 2.01 2w0sB1 GLU 142 HG2 0.02 0.24 -0.06 -0.04 2.34 2.49 2w0sB1 GLU 142 HG3 0.04 -0.08 -0.28 -0.04 2.34 1.99 2w0sB1 ILE 143 H -0.08 0.27 0.29 -0.55 8.25 8.17 2w0sB1 ILE 143 HA -0.17 0.16 0.04 -0.75 4.18 3.45 2w0sB1 ILE 143 HB -0.38 0.23 0.29 -0.04 1.89 1.99 2w0sB1 ILE 143 HG12 -0.45 -0.07 -0.00 -0.04 1.49 0.93 2w0sB1 ILE 143 HG13 -0.31 0.04 0.07 -0.04 1.21 0.96 2w0sB1 ILE 143 HG23 -0.81 -0.03 0.03 -0.04 0.93 0.08 2w0sB1 ILE 143 HD13 -0.76 0.03 0.05 -0.04 0.88 0.16 2w0sB1 TYR 144 H 0.07 0.06 -0.02 -0.55 8.29 7.85 2w0sB1 TYR 144 HA 0.01 0.20 0.58 -0.75 4.56 4.60 2w0sB1 TYR 144 HB2 0.29 -0.03 0.03 -0.04 3.06 3.31 2w0sB1 TYR 144 HB3 0.60 -0.03 0.14 -0.04 2.98 3.65 2w0sB1 TYR 144 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.11 2w0sB1 TYR 144 HE2 0.27 0.03 -0.04 -0.04 6.85 7.07 2w0sB1 GLU 145 H 0.12 0.39 -0.56 -0.55 8.60 8.00 2w0sB1 GLU 145 HA 0.20 0.05 0.45 -0.75 4.29 4.24 2w0sB1 GLU 145 HB2 0.08 0.14 0.20 -0.04 2.09 2.46 2w0sB1 GLU 145 HB3 0.09 -0.18 0.18 -0.04 1.99 2.03 2w0sB1 GLU 145 HG2 0.14 0.01 -0.04 -0.04 2.34 2.41 2w0sB1 GLU 145 HG3 0.15 -0.03 -0.10 -0.04 2.34 2.32 2w0sB1 ASP 146 H 0.24 0.64 0.13 -0.55 8.40 8.85 2w0sB1 ASP 146 HA 0.09 0.22 0.89 -0.75 4.63 5.08 2w0sB1 ASP 146 HB2 0.06 0.18 -0.11 -0.04 2.71 2.81 2w0sB1 ASP 146 HB3 0.15 0.03 0.06 -0.04 2.70 2.90 2w0sB1 VAL 147 H 0.08 0.36 0.14 -0.55 8.24 8.26 2w0sB1 VAL 147 HA 0.07 0.04 0.42 -0.75 4.13 3.91 2w0sB1 VAL 147 HB 0.05 -0.03 0.11 -0.04 2.12 2.21 2w0sB1 VAL 147 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 2w0sB1 VAL 147 HG23 0.05 0.05 0.12 -0.04 0.95 1.13 2w0sB1 THR 148 H 0.08 0.14 -0.13 -0.55 8.28 7.82 2w0sB1 THR 148 HA 0.04 0.09 0.46 -0.75 4.39 4.23 2w0sB1 THR 148 HB 0.06 0.05 0.08 -0.04 4.32 4.47 2w0sB1 THR 148 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 2w0sB1 PHE 149 H 0.22 0.23 -0.16 -0.55 8.34 8.08 2w0sB1 PHE 149 HA 0.02 0.14 0.66 -0.75 4.62 4.69 2w0sB1 PHE 149 HB2 0.06 0.00 0.11 -0.04 3.15 3.28 2w0sB1 PHE 149 HB3 0.08 0.10 0.22 -0.04 3.06 3.42 2w0sB1 PHE 149 HD2 0.12 0.08 0.05 -0.04 7.28 7.50 2w0sB1 PHE 149 HE2 0.12 0.02 -0.13 -0.04 7.38 7.34 2w0sB1 PHE 149 HZ 0.08 0.11 0.02 -0.04 7.32 7.48 2w0sB1 GLN 150 H 0.10 0.56 0.09 -0.55 8.47 8.67 2w0sB1 GLN 150 HA -0.24 -0.01 0.53 -0.75 4.36 3.89 2w0sB1 GLN 150 HB2 0.04 0.12 0.15 -0.04 2.15 2.41 2w0sB1 GLN 150 HB3 0.02 -0.08 0.11 -0.04 2.02 2.02 2w0sB1 GLN 150 HG2 0.19 0.15 0.11 -0.04 2.40 2.81 2w0sB1 GLN 150 HG3 0.12 -0.01 -0.07 -0.04 2.39 2.40 2w0sB1 GLN 150 HE21 0.30 -0.11 -0.02 -0.04 6.97 7.10 2w0sB1 GLN 150 HE22 0.24 -0.01 0.02 -0.04 7.69 7.91 2w0sB1 GLN 151 H -0.02 0.55 -0.11 -0.55 8.47 8.35 2w0sB1 GLN 151 HA -0.03 -0.02 0.51 -0.75 4.36 4.06 2w0sB1 GLN 151 HB2 -0.00 0.05 0.16 -0.04 2.15 2.32 2w0sB1 GLN 151 HB3 -0.02 0.18 0.08 -0.04 2.02 2.22 2w0sB1 GLN 151 HG2 -0.00 0.00 0.03 -0.04 2.40 2.39 2w0sB1 GLN 151 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.31 2w0sB1 GLN 151 HE21 -0.00 -0.02 0.04 -0.04 6.97 6.95 2w0sB1 GLN 151 HE22 -0.01 0.03 0.04 -0.04 7.69 7.70 2w0sB1 LYS 152 H -0.19 0.31 -0.52 -0.55 8.42 7.46 2w0sB1 LYS 152 HA -0.12 0.05 0.62 -0.75 4.32 4.11 2w0sB1 LYS 152 HB2 -0.37 0.30 0.31 -0.04 1.87 2.08 2w0sB1 LYS 152 HB3 -0.21 0.00 0.11 -0.04 1.79 1.66 2w0sB1 LYS 152 HG2 -0.04 -0.01 0.08 -0.04 1.46 1.45 2w0sB1 LYS 152 HG3 0.02 -0.00 0.12 -0.04 1.46 1.56 2w0sB1 LYS 152 HD2 -0.02 0.07 0.10 -0.04 1.69 1.80 2w0sB1 LYS 152 HD3 -0.05 -0.06 0.09 -0.04 1.68 1.62 2w0sB1 LYS 152 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2w0sB1 LYS 152 HE3 0.03 0.00 0.04 -0.04 2.99 3.02 2w0sB1 VAL 153 H -0.53 0.39 0.11 -0.55 8.24 7.66 2w0sB1 VAL 153 HA -0.48 0.16 0.49 -0.75 4.13 3.56 2w0sB1 VAL 153 HB -0.44 0.04 0.16 -0.04 2.12 1.84 2w0sB1 VAL 153 HG13 -0.91 -0.02 -0.22 -0.04 0.97 -0.23 2w0sB1 VAL 153 HG23 -1.15 0.06 0.07 -0.04 0.95 -0.11 2w0sB1 LEU 154 H -0.13 0.60 -0.13 -0.55 8.37 8.16 2w0sB1 LEU 154 HA 0.18 -0.07 0.40 -0.75 4.35 4.11 2w0sB1 LEU 154 HB2 0.05 0.04 0.13 -0.04 1.64 1.81 2w0sB1 LEU 154 HB3 -0.01 0.23 0.09 -0.04 1.64 1.90 2w0sB1 LEU 154 HG 0.02 0.01 -0.13 -0.04 1.64 1.50 2w0sB1 LEU 154 HD13 0.22 -0.04 0.04 -0.04 0.93 1.11 2w0sB1 LEU 154 HD23 0.05 0.01 0.03 -0.04 0.89 0.93 2w0sB1 GLN 155 H -0.09 0.38 -0.30 -0.55 8.47 7.92 2w0sB1 GLN 155 HA -0.06 0.00 0.49 -0.75 4.36 4.04 2w0sB1 GLN 155 HB2 -0.09 0.23 0.14 -0.04 2.15 2.38 2w0sB1 GLN 155 HB3 -0.06 -0.05 0.06 -0.04 2.02 1.92 2w0sB1 GLN 155 HG2 -0.07 0.28 0.28 -0.04 2.40 2.84 2w0sB1 GLN 155 HG3 -0.05 -0.03 0.10 -0.04 2.39 2.36 2w0sB1 GLN 155 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 2w0sB1 GLN 155 HE22 -0.04 0.20 0.08 -0.04 7.69 7.89 2w0sB1 GLU 156 H -0.14 0.38 -0.29 -0.55 8.60 8.01 2w0sB1 GLU 156 HA -0.08 0.05 0.46 -0.75 4.29 3.96 2w0sB1 GLU 156 HB2 -0.23 0.07 0.17 -0.04 2.09 2.06 2w0sB1 GLU 156 HB3 -0.11 -0.09 0.05 -0.04 1.99 1.80 2w0sB1 GLU 156 HG2 -0.17 0.25 0.14 -0.04 2.34 2.52 2w0sB1 GLU 156 HG3 -0.15 0.01 -0.05 -0.04 2.34 2.10 2w0sB1 TYR 157 H -0.07 0.49 -0.03 -0.55 8.29 8.14 2w0sB1 TYR 157 HA -0.04 0.00 0.48 -0.75 4.56 4.25 2w0sB1 TYR 157 HB2 -0.07 0.08 0.15 -0.04 3.06 3.19 2w0sB1 TYR 157 HB3 -0.41 -0.01 -0.10 -0.04 2.98 2.42 2w0sB1 TYR 157 HD2 0.20 0.01 -0.11 -0.04 7.15 7.21 2w0sB1 TYR 157 HE2 0.37 -0.04 -0.29 -0.04 6.85 6.85 2w0sB1 LYS 158 H -0.08 0.69 -0.04 -0.55 8.42 8.43 2w0sB1 LYS 158 HA -0.34 -0.04 0.33 -0.75 4.32 3.52 2w0sB1 LYS 158 HB2 -0.10 0.14 0.15 -0.04 1.87 2.01 2w0sB1 LYS 158 HB3 -0.14 -0.02 0.01 -0.04 1.79 1.61 2w0sB1 LYS 158 HG2 -0.11 0.10 0.08 -0.04 1.46 1.48 2w0sB1 LYS 158 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.32 2w0sB1 LYS 158 HD2 -0.17 0.02 0.00 -0.04 1.69 1.51 2w0sB1 LYS 158 HD3 -0.34 -0.05 -0.02 -0.04 1.68 1.23 2w0sB1 LYS 158 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.84 2w0sB1 LYS 158 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 2w0sB1 LYS 159 H -0.09 0.45 -0.27 -0.55 8.42 7.95 2w0sB1 LYS 159 HA -0.08 0.01 0.38 -0.75 4.32 3.88 2w0sB1 LYS 159 HB2 -0.05 0.14 0.13 -0.04 1.87 2.05 2w0sB1 LYS 159 HB3 -0.04 -0.05 -0.03 -0.04 1.79 1.63 2w0sB1 LYS 159 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 2w0sB1 LYS 159 HG3 -0.06 0.03 0.10 -0.04 1.46 1.48 2w0sB1 LYS 159 HD2 -0.06 0.01 -0.14 -0.04 1.69 1.46 2w0sB1 LYS 159 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.54 2w0sB1 LYS 159 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2w0sB1 LYS 159 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 2w0sB1 MET 160 H -0.04 0.41 -0.25 -0.55 8.47 8.05 2w0sB1 MET 160 HA 0.11 0.03 0.31 -0.75 4.52 4.21 2w0sB1 MET 160 HB2 0.16 0.11 0.11 -0.04 2.15 2.49 2w0sB1 MET 160 HB3 0.50 -0.07 -0.05 -0.04 2.03 2.37 2w0sB1 MET 160 HG2 0.17 -0.03 -0.02 -0.04 2.63 2.71 2w0sB1 MET 160 HG3 0.11 0.26 0.07 -0.04 2.56 2.96 2w0sB1 MET 160 HE3 0.38 0.03 -0.07 -0.04 2.10 2.39 2w0sB1 ILE 161 H -0.41 0.49 -0.13 -0.55 8.25 7.65 2w0sB1 ILE 161 HA -1.14 0.01 0.55 -0.75 4.18 2.84 2w0sB1 ILE 161 HB -0.57 0.16 0.16 -0.04 1.89 1.61 2w0sB1 ILE 161 HG12 -2.87 -0.04 -0.04 -0.04 1.49 -1.50 2w0sB1 ILE 161 HG13 -1.37 0.12 -0.05 -0.04 1.21 -0.13 2w0sB1 ILE 161 HG23 -0.56 -0.01 -0.12 -0.04 0.93 0.20 2w0sB1 ILE 161 HD13 -1.11 -0.04 -0.13 -0.04 0.88 -0.44 2w0sB1 GLU 162 H -0.21 0.55 -0.05 -0.55 8.60 8.35 2w0sB1 GLU 162 HA -0.10 0.01 0.38 -0.75 4.29 3.84 2w0sB1 GLU 162 HB2 -0.08 0.16 0.13 -0.04 2.09 2.25 2w0sB1 GLU 162 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.92 2w0sB1 GLU 162 HG2 -0.08 -0.03 0.04 -0.04 2.34 2.23 2w0sB1 GLU 162 HG3 -0.14 -0.06 0.04 -0.04 2.34 2.14 2w0sB1 GLU 163 H 0.00 0.21 -0.73 -0.55 8.60 7.54 2w0sB1 GLU 163 HA 0.04 0.08 0.57 -0.75 4.29 4.22 2w0sB1 GLU 163 HB2 0.18 0.19 0.05 -0.04 2.09 2.46 2w0sB1 GLU 163 HB3 0.13 -0.08 0.09 -0.04 1.99 2.09 2w0sB1 GLU 163 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 2w0sB1 GLU 163 HG3 0.03 0.28 0.01 -0.04 2.34 2.62 2w0sB1 GLY 164 H 0.05 0.48 -0.37 -0.55 8.43 8.05 2w0sB1 GLY 164 HA2 0.30 -0.11 0.37 -0.51 4.01 4.06 2w0sB1 GLY 164 HA3 0.13 0.04 0.41 -0.51 4.01 4.08 2w0sB1 ASP 165 H 0.23 0.08 0.04 -0.55 8.40 8.20 2w0sB1 ASP 165 HA 0.08 0.20 0.76 -0.75 4.63 4.92 2w0sB1 ASP 165 HB2 0.09 -0.01 0.18 -0.04 2.71 2.93 2w0sB1 ASP 165 HB3 0.12 0.08 0.13 -0.04 2.70 2.98 2w0sB1 ILE 166 H 0.21 0.02 0.07 -0.55 8.25 8.00 2w0sB1 ILE 166 HA -0.02 0.24 0.77 -0.75 4.18 4.42 2w0sB1 ILE 166 HB 0.05 -0.03 -0.01 -0.04 1.89 1.86 2w0sB1 ILE 166 HG12 0.20 -0.10 -0.14 -0.04 1.49 1.41 2w0sB1 ILE 166 HG13 0.16 -0.05 -0.09 -0.04 1.21 1.19 2w0sB1 ILE 166 HG23 -0.59 0.02 -0.30 -0.04 0.93 0.02 2w0sB1 ILE 166 HD13 -0.11 0.06 -0.12 -0.04 0.88 0.67 2w0sB1 HIS 167 H -0.01 0.25 -0.02 -0.55 8.41 8.09 2w0sB1 HIS 167 HA 0.00 0.09 0.54 -0.75 4.63 4.51 2w0sB1 HIS 167 HB2 -0.06 0.04 0.08 -0.04 3.26 3.29 2w0sB1 HIS 167 HB3 -0.13 0.12 0.05 -0.04 3.20 3.20 2w0sB1 HIS 167 HD2 -0.04 0.05 0.04 -0.04 6.97 6.98 2w0sB1 HIS 167 HE1 -0.02 -0.05 -0.10 -0.04 7.75 7.54 2w0sB1 TRP 168 H 0.30 0.27 0.25 -0.55 7.97 8.24 2w0sB1 TRP 168 HA -0.04 0.13 0.99 -0.75 4.62 4.94 2w0sB1 TRP 168 HB2 -0.05 0.03 0.12 -0.04 3.23 3.29 2w0sB1 TRP 168 HB3 -0.08 -0.07 -0.09 -0.04 3.23 2.96 2w0sB1 TRP 168 HD1 -0.04 0.25 0.08 -0.04 7.22 7.47 2w0sB1 TRP 168 HE1 -0.02 0.04 -0.08 -0.04 10.20 10.10 2w0sB1 TRP 168 HE3 -0.12 0.07 -0.13 -0.04 7.59 7.37 2w0sB1 TRP 168 HZ2 -0.25 -0.01 -0.18 -0.04 7.44 6.97 2w0sB1 TRP 168 HZ3 -0.11 -0.09 -0.22 -0.04 7.13 6.67 2w0sB1 TRP 168 HH2 -0.26 -0.11 -0.14 -0.04 7.19 6.64 2w0sB1 GLN 169 H 0.11 0.60 0.24 -0.55 8.47 8.87 2w0sB1 GLN 169 HA 0.11 0.18 0.92 -0.75 4.36 4.82 2w0sB1 GLN 169 HB2 -0.05 -0.04 0.05 -0.04 2.15 2.07 2w0sB1 GLN 169 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 2w0sB1 GLN 169 HG2 0.08 0.02 -0.31 -0.04 2.40 2.16 2w0sB1 GLN 169 HG3 -0.03 -0.00 -0.08 -0.04 2.39 2.24 2w0sB1 GLN 169 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 2w0sB1 GLN 169 HE22 -0.00 -0.05 -0.04 -0.04 7.69 7.55 2w0sB1 ILE 170 H 0.07 0.22 0.06 -0.55 8.25 8.05 2w0sB1 ILE 170 HA 0.18 0.16 0.83 -0.75 4.18 4.59 2w0sB1 ILE 170 HB 0.03 0.01 0.14 -0.04 1.89 2.03 2w0sB1 ILE 170 HG12 -0.12 -0.02 -0.08 -0.04 1.49 1.23 2w0sB1 ILE 170 HG13 0.05 -0.06 -0.17 -0.04 1.21 0.98 2w0sB1 ILE 170 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.78 2w0sB1 ILE 170 HD13 -0.11 0.02 -0.03 -0.04 0.88 0.72 2w0sB1 ILE 171 H 0.07 0.78 0.36 -0.55 8.25 8.91 2w0sB1 ILE 171 HA -0.08 0.13 0.88 -0.75 4.18 4.36 2w0sB1 ILE 171 HB -0.03 -0.02 0.16 -0.04 1.89 1.95 2w0sB1 ILE 171 HG12 -0.02 0.11 -0.08 -0.04 1.49 1.45 2w0sB1 ILE 171 HG13 -0.05 -0.02 -0.09 -0.04 1.21 1.02 2w0sB1 ILE 171 HG23 -0.21 0.03 -0.08 -0.04 0.93 0.63 2w0sB1 ILE 171 HD13 -0.11 0.02 -0.25 -0.04 0.88 0.49 2w0sB1 SER 172 H 0.02 0.18 0.17 -0.55 8.46 8.29 2w0sB1 SER 172 HA 0.11 0.02 0.34 -0.75 4.49 4.21 2w0sB1 SER 172 HB2 0.21 0.12 0.12 -0.04 3.95 4.36 2w0sB1 SER 172 HB3 0.54 0.03 0.09 -0.04 3.93 4.55 2w0sB1 SER 173 H 0.09 0.11 0.13 -0.55 8.46 8.24 2w0sB1 SER 173 HA 0.06 0.28 0.53 -0.75 4.49 4.60 2w0sB1 SER 173 HB2 0.04 -0.05 -0.05 -0.04 3.95 3.85 2w0sB1 SER 173 HB3 0.04 -0.00 -0.23 -0.04 3.93 3.70 2w0sB1 GLU 174 H 0.14 -0.00 -0.27 -0.55 8.60 7.92 2w0sB1 GLU 174 HA 0.03 0.12 0.18 -0.75 4.29 3.86 2w0sB1 GLU 174 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.04 2w0sB1 GLU 174 HB3 -0.05 0.05 0.08 -0.04 1.99 2.02 2w0sB1 GLU 174 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2w0sB1 GLU 174 HG3 0.03 -0.14 -0.03 -0.04 2.34 2.16 2w0sB1 PHE 175 H 0.38 0.14 -0.47 -0.55 8.34 7.84 2w0sB1 PHE 175 HA 0.01 0.08 0.54 -0.75 4.62 4.50 2w0sB1 PHE 175 HB2 0.01 0.12 -0.04 -0.04 3.15 3.20 2w0sB1 PHE 175 HB3 0.01 -0.06 -0.04 -0.04 3.06 2.93 2w0sB1 PHE 175 HD2 0.01 -0.07 -0.10 -0.04 7.28 7.08 2w0sB1 PHE 175 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 2w0sB1 PHE 175 HZ 0.01 0.05 -0.01 -0.04 7.32 7.33 2w0sB1 GLU 176 H 0.12 0.10 0.14 -0.55 8.60 8.41 2w0sB1 GLU 176 HA 0.04 0.24 0.75 -0.75 4.29 4.57 2w0sB1 GLU 176 HB2 0.01 0.10 0.12 -0.04 2.09 2.28 2w0sB1 GLU 176 HB3 0.04 -0.15 0.06 -0.04 1.99 1.90 2w0sB1 GLU 176 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2w0sB1 GLU 176 HG3 0.02 -0.11 0.04 -0.04 2.34 2.25 2w0sB1 GLU 177 H 0.03 0.23 0.15 -0.55 8.60 8.46 2w0sB1 GLU 177 HA 0.03 0.09 0.17 -0.75 4.29 3.84 2w0sB1 GLU 177 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 2w0sB1 GLU 177 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 2w0sB1 GLU 177 HG2 0.01 0.03 0.08 -0.04 2.34 2.43 2w0sB1 GLU 177 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2w0sB1 ASP 178 H 0.02 0.11 -0.12 -0.55 8.40 7.87 2w0sB1 ASP 178 HA 0.01 0.12 0.42 -0.75 4.63 4.42 2w0sB1 ASP 178 HB2 0.01 0.08 -0.00 -0.04 2.71 2.76 2w0sB1 ASP 178 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 2w0sB1 VAL 179 H 0.06 0.17 -0.23 -0.55 8.24 7.68 2w0sB1 VAL 179 HA 0.06 0.13 0.54 -0.75 4.13 4.11 2w0sB1 VAL 179 HB 0.16 -0.03 0.17 -0.04 2.12 2.37 2w0sB1 VAL 179 HG13 0.28 0.02 -0.13 -0.04 0.97 1.10 2w0sB1 VAL 179 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 2w0sB1 LYS 180 H 0.10 0.66 -0.07 -0.55 8.42 8.55 2w0sB1 LYS 180 HA -0.08 0.02 0.48 -0.75 4.32 3.98 2w0sB1 LYS 180 HB2 0.08 0.02 -0.16 -0.04 1.87 1.77 2w0sB1 LYS 180 HB3 0.02 0.06 -0.03 -0.04 1.79 1.79 2w0sB1 LYS 180 HG2 -0.05 -0.04 -0.08 -0.04 1.46 1.25 2w0sB1 LYS 180 HG3 -0.04 -0.01 -0.06 -0.04 1.46 1.31 2w0sB1 LYS 180 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.54 2w0sB1 LYS 180 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.52 2w0sB1 LYS 180 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 2w0sB1 LYS 180 HE3 0.07 0.01 -0.07 -0.04 2.99 2.97 2w0sB1 LYS 181 H 0.01 0.62 -0.08 -0.55 8.42 8.42 2w0sB1 LYS 181 HA -0.01 -0.02 0.36 -0.75 4.32 3.90 2w0sB1 LYS 181 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.82 2w0sB1 LYS 181 HB3 0.00 0.14 0.20 -0.04 1.79 2.09 2w0sB1 LYS 181 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 2w0sB1 LYS 181 HG3 -0.00 0.12 -0.33 -0.04 1.46 1.20 2w0sB1 LYS 181 HD2 -0.02 -0.05 -0.11 -0.04 1.69 1.47 2w0sB1 LYS 181 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 2w0sB1 LYS 181 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2w0sB1 LYS 181 HE3 -0.01 0.01 -0.15 -0.04 2.99 2.80 2w0sB1 GLU 182 H 0.01 0.40 -0.31 -0.55 8.60 8.16 2w0sB1 GLU 182 HA -0.00 0.05 0.43 -0.75 4.29 4.02 2w0sB1 GLU 182 HB2 0.02 0.06 0.23 -0.04 2.09 2.36 2w0sB1 GLU 182 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.92 2w0sB1 GLU 182 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 2w0sB1 GLU 182 HG3 0.01 -0.04 0.01 -0.04 2.34 2.29 2w0sB1 LEU 183 H -0.01 0.57 -0.11 -0.55 8.37 8.27 2w0sB1 LEU 183 HA -0.03 0.02 0.35 -0.75 4.35 3.95 2w0sB1 LEU 183 HB2 -0.09 0.18 0.22 -0.04 1.64 1.91 2w0sB1 LEU 183 HB3 -0.16 -0.01 0.12 -0.04 1.64 1.54 2w0sB1 LEU 183 HG -0.05 -0.01 0.03 -0.04 1.64 1.57 2w0sB1 LEU 183 HD13 -0.42 -0.02 -0.03 -0.04 0.93 0.42 2w0sB1 LEU 183 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 2w0sB1 ILE 184 H -0.04 0.65 -0.05 -0.55 8.25 8.25 2w0sB1 ILE 184 HA -0.04 -0.01 0.40 -0.75 4.18 3.77 2w0sB1 ILE 184 HB 0.03 0.09 0.05 -0.04 1.89 2.03 2w0sB1 ILE 184 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.35 2w0sB1 ILE 184 HG13 -0.04 0.17 0.04 -0.04 1.21 1.34 2w0sB1 ILE 184 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.89 2w0sB1 ILE 184 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 2w0sB1 LYS 185 H -0.01 0.55 -0.17 -0.55 8.42 8.23 2w0sB1 LYS 185 HA -0.01 -0.03 0.34 -0.75 4.32 3.87 2w0sB1 LYS 185 HB2 -0.01 0.12 0.13 -0.04 1.87 2.07 2w0sB1 LYS 185 HB3 -0.01 0.16 0.12 -0.04 1.79 2.01 2w0sB1 LYS 185 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 2w0sB1 LYS 185 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2w0sB1 LYS 185 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2w0sB1 LYS 185 HD3 -0.02 -0.03 -0.20 -0.04 1.68 1.38 2w0sB1 LYS 185 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2w0sB1 LYS 185 HE3 -0.01 0.11 0.02 -0.04 2.99 3.07 2w0sB1 ASN 186 H -0.03 0.40 -0.49 -0.55 8.53 7.86 2w0sB1 ASN 186 HA -0.03 0.06 0.52 -0.75 4.76 4.56 2w0sB1 ASN 186 HB2 -0.02 0.14 0.17 -0.04 2.88 3.14 2w0sB1 ASN 186 HB3 -0.02 -0.06 -0.03 -0.04 2.79 2.64 2w0sB1 ASN 186 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.87 2w0sB1 ASN 186 HD22 -0.00 -0.05 -0.06 -0.04 7.74 7.58 2w0sB1 ILE 187 H -0.05 0.44 0.05 -0.55 8.25 8.14 2w0sB1 ILE 187 HA -0.06 0.06 0.54 -0.75 4.18 3.97 2w0sB1 ILE 187 HB -0.10 -0.03 -0.04 -0.04 1.89 1.68 2w0sB1 ILE 187 HG12 -0.06 0.27 0.28 -0.04 1.49 1.94 2w0sB1 ILE 187 HG13 -0.09 -0.02 0.08 -0.04 1.21 1.14 2w0sB1 ILE 187 HG23 -0.04 -0.01 0.00 -0.04 0.93 0.84 2w0sB1 ILE 187 HD13 -0.07 -0.05 -0.10 -0.04 0.88 0.62 2w0sB1 VAL 188 H -0.06 0.64 -0.19 -0.55 8.24 8.08 2w0sB1 VAL 188 HA -0.11 -0.00 0.27 -0.75 4.13 3.52 2w0sB1 VAL 188 HB -0.04 0.11 0.08 -0.04 2.12 2.22 2w0sB1 VAL 188 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 2w0sB1 VAL 188 HG23 -0.02 0.06 -0.08 -0.04 0.95 0.86 2w0sB1 ILE 189 H -0.09 0.51 -0.06 -0.55 8.25 8.06 2w0sB1 ILE 189 HA -0.20 0.04 0.29 -0.75 4.18 3.55 2w0sB1 ILE 189 HB -0.26 -0.02 0.08 -0.04 1.89 1.64 2w0sB1 ILE 189 HG12 -0.09 0.13 0.08 -0.04 1.49 1.57 2w0sB1 ILE 189 HG13 -0.11 -0.05 -0.15 -0.04 1.21 0.85 2w0sB1 ILE 189 HG23 -0.07 0.06 0.07 -0.04 0.93 0.95 2w0sB1 ILE 189 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 2w0sB1 GLU 190 H -0.11 0.28 -0.63 -0.55 8.60 7.59 2w0sB1 GLU 190 HA -0.10 0.03 0.52 -0.75 4.29 3.98 2w0sB1 GLU 190 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 2w0sB1 GLU 190 HB3 -0.06 0.07 0.14 -0.04 1.99 2.10 2w0sB1 GLU 190 HG2 -0.03 0.02 -0.26 -0.04 2.34 2.03 2w0sB1 GLU 190 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 2w0sB1 ALA 191 H -0.12 0.71 0.07 -0.55 8.40 8.51 2w0sB1 ALA 191 HA -0.11 0.00 0.40 -0.75 4.34 3.88 2w0sB1 ALA 191 HB3 -0.16 0.00 0.02 -0.04 1.41 1.23 2w0sB1 ILE 192 H -0.15 0.31 -0.66 -0.55 8.25 7.20 2w0sB1 ILE 192 HA -0.06 0.03 0.33 -0.75 4.18 3.72 2w0sB1 ILE 192 HB -0.23 0.12 0.09 -0.04 1.89 1.83 2w0sB1 ILE 192 HG12 -0.07 -0.11 -0.07 -0.04 1.49 1.20 2w0sB1 ILE 192 HG13 -0.11 0.21 -0.09 -0.04 1.21 1.18 2w0sB1 ILE 192 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2w0sB1 ILE 192 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 2w0sB1 HIS 193 H -0.14 0.34 0.03 -0.55 8.41 8.10 2w0sB1 HIS 193 HA -0.02 0.15 0.73 -0.75 4.63 4.73 2w0sB1 HIS 193 HB2 -0.02 -0.01 0.15 -0.04 3.26 3.35 2w0sB1 HIS 193 HB3 -0.01 -0.06 0.10 -0.04 3.20 3.18 2w0sB1 HIS 193 HD2 -0.02 0.09 -0.13 -0.04 6.97 6.87 2w0sB1 HIS 193 HE1 -0.01 -0.07 0.00 -0.04 7.75 7.63 2w0sB1 THR 194 H 0.02 0.51 -0.14 -0.55 8.28 8.12 2w0sB1 THR 194 HA 0.03 0.12 0.55 -0.75 4.39 4.33 2w0sB1 THR 194 HB 0.01 -0.09 0.12 -0.04 4.32 4.33 2w0sB1 THR 194 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 2w0sB1 VAL 195 H 0.01 0.23 -0.61 -0.55 8.24 7.32 2w0sB1 VAL 195 HA -0.02 0.01 0.63 -0.75 4.13 4.00 2w0sB1 VAL 195 HB -0.02 0.15 -0.03 -0.04 2.12 2.18 2w0sB1 VAL 195 HG13 -0.02 0.00 -0.36 -0.04 0.97 0.55 2w0sB1 VAL 195 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.88 2w0sB1 THR 196 H -0.01 0.18 0.20 -0.55 8.28 8.10 2w0sB1 THR 196 HA -0.01 0.21 0.54 -0.75 4.39 4.38 2w0sB1 THR 196 HB -0.00 -0.07 0.02 -0.04 4.32 4.22 2w0sB1 THR 196 HG23 0.00 0.03 -0.11 -0.04 1.22 1.09 2w0sB1 GLY 197 H -0.01 0.17 0.15 -0.55 8.43 8.20 2w0sB1 GLY 197 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.77 2w0sB1 GLY 197 HA3 -0.00 0.15 0.54 -0.51 4.01 4.18 2w0sB1 PRO 198 HA -0.01 0.06 0.59 -0.51 4.44 4.57 2w0sB1 PRO 198 HB2 0.00 0.12 -0.01 -0.04 2.28 2.35 2w0sB1 PRO 198 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 2w0sB1 PRO 198 HG2 -0.00 0.04 -0.06 -0.04 2.03 1.97 2w0sB1 PRO 198 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 2w0sB1 PRO 198 HD2 -0.00 0.16 0.24 -0.04 3.68 4.04 2w0sB1 PRO 198 HD3 -0.00 0.05 0.21 -0.04 3.65 3.87 2w0sB1 VAL 199 H -0.01 0.08 0.14 -0.55 8.24 7.90 2w0sB1 VAL 199 HA -0.03 0.09 0.65 -0.75 4.13 4.09 2w0sB1 VAL 199 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 2w0sB1 VAL 199 HG13 -0.03 0.03 0.03 -0.04 0.97 0.96 2w0sB1 VAL 199 HG23 -0.02 0.01 0.09 -0.04 0.95 0.99 2w0sB1 GLY 200 H -0.03 0.17 0.21 -0.55 8.43 8.23 2w0sB1 GLY 200 HA2 -0.01 0.08 0.50 -0.51 4.01 4.08 2w0sB1 GLY 200 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 2w0sB1 GLN 201 H 0.00 0.16 0.14 -0.55 8.47 8.23 2w0sB1 GLN 201 HA -0.01 0.27 0.78 -0.75 4.36 4.64 2w0sB1 GLN 201 HB2 0.04 -0.08 0.01 -0.04 2.15 2.08 2w0sB1 GLN 201 HB3 0.05 0.09 -0.03 -0.04 2.02 2.09 2w0sB1 GLN 201 HG2 0.03 0.09 -0.14 -0.04 2.40 2.33 2w0sB1 GLN 201 HG3 0.02 -0.05 -0.11 -0.04 2.39 2.21 2w0sB1 GLN 201 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 2w0sB1 GLN 201 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2w0sB1 LEU 202 H -0.07 0.95 -0.00 -0.55 8.37 8.69 2w0sB1 LEU 202 HA -0.22 0.00 0.25 -0.75 4.35 3.63 2w0sB1 LEU 202 HB2 -0.29 0.15 -0.16 -0.04 1.64 1.30 2w0sB1 LEU 202 HB3 -0.24 -0.02 0.02 -0.04 1.64 1.36 2w0sB1 LEU 202 HG -1.08 -0.00 -0.28 -0.04 1.64 0.24 2w0sB1 LEU 202 HD13 -1.08 -0.05 -0.02 -0.04 0.93 -0.26 2w0sB1 LEU 202 HD23 -1.03 -0.01 -0.07 -0.04 0.89 -0.27 2w0sB1 TRP 203 H -0.19 0.14 0.12 -0.55 7.97 7.49 2w0sB1 TRP 203 HA 0.03 0.04 0.30 -0.75 4.62 4.24 2w0sB1 TRP 203 HB2 -0.00 0.06 -0.31 -0.04 3.23 2.94 2w0sB1 TRP 203 HB3 0.01 -0.00 0.12 -0.04 3.23 3.32 2w0sB1 TRP 203 HD1 0.06 0.07 0.01 -0.04 7.22 7.32 2w0sB1 TRP 203 HE1 0.17 0.03 -0.05 -0.04 10.20 10.31 2w0sB1 TRP 203 HE3 -0.08 0.11 -0.22 -0.04 7.59 7.36 2w0sB1 TRP 203 HZ2 0.27 0.00 -0.09 -0.04 7.44 7.59 2w0sB1 TRP 203 HZ3 -0.21 -0.01 -0.09 -0.04 7.13 6.78 2w0sB1 TRP 203 HH2 -0.23 -0.10 -0.21 -0.04 7.19 6.60 2w0sB1 MET 204 H 0.13 0.28 -0.32 -0.55 8.47 8.01 2w0sB1 MET 204 HA 0.12 0.23 0.62 -0.75 4.52 4.74 2w0sB1 MET 204 HB2 0.08 0.05 -0.18 -0.04 2.15 2.06 2w0sB1 MET 204 HB3 0.08 -0.02 -0.01 -0.04 2.03 2.04 2w0sB1 MET 204 HG2 0.11 0.02 -0.06 -0.04 2.63 2.67 2w0sB1 MET 204 HG3 0.14 0.13 -0.42 -0.04 2.56 2.37 2w0sB1 MET 204 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07