============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 28 0.840 30.764 0.877 85.652 -99.200 -91.000 PHE 46 1.000 33.251 6.695 67.574 -99.200 -91.000 HIS 93 0.900 26.730 12.831 60.037 -99.200 -91.000 TYR 131 0.840 38.707 -7.347 73.849 -99.200 -91.000 HIS 137 0.900 30.360 -6.250 70.019 -99.200 -91.000 PHE 139 1.000 32.231 -7.231 66.647 -99.200 -91.000 TRP 140 1.040 35.927 -0.609 59.685 -99.200 -91.000 TRP6 140 1.020 35.480 1.695 59.404 -99.200 -91.000 PHE 141 1.000 30.290 -4.832 61.341 -99.200 -91.000 PHE 146 1.000 27.543 1.486 56.451 -99.200 -91.000 HIS 153 0.900 14.360 -11.824 62.511 -99.200 -91.000 TRP 159 1.040 29.473 -14.411 67.770 -99.200 -91.000 TRP6 159 1.020 31.234 -13.145 68.709 -99.200 -91.000 HIS 163 0.900 32.689 -15.483 64.224 -99.200 -91.000 HIS 167 0.900 31.512 -9.675 54.315 -99.200 -91.000 TRP 184 1.040 19.313 -9.298 88.962 -99.200 -91.000 TRP6 184 1.020 19.523 -6.948 89.142 -99.200 -91.000 TYR 187 0.840 24.642 -3.848 88.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2weeB1 MET 1 HA 0.01 -0.04 0.19 -0.75 4.52 3.92 2weeB1 THR 2 H 0.01 0.09 0.08 -0.55 8.28 7.91 2weeB1 THR 2 HA 0.01 0.02 0.47 -0.75 4.39 4.14 2weeB1 THR 2 HB 0.01 0.01 0.06 -0.04 4.32 4.37 2weeB1 THR 2 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 2weeB1 ALA 3 H 0.02 0.02 0.15 -0.55 8.40 8.05 2weeB1 ALA 3 HA 0.03 0.03 0.34 -0.75 4.34 3.98 2weeB1 ALA 3 HB3 0.03 0.00 0.12 -0.04 1.41 1.53 2weeB1 THR 4 H 0.04 0.05 0.18 -0.55 8.28 7.99 2weeB1 THR 4 HA 0.07 0.22 0.65 -0.75 4.39 4.57 2weeB1 THR 4 HB 0.09 0.02 0.13 -0.04 4.32 4.52 2weeB1 THR 4 HG23 0.05 0.01 0.10 -0.04 1.22 1.34 2weeB1 GLN 5 H 0.12 0.42 0.15 -0.55 8.47 8.62 2weeB1 GLN 5 HA 0.12 0.21 0.82 -0.75 4.36 4.76 2weeB1 GLN 5 HB2 0.17 -0.11 -0.20 -0.04 2.15 1.97 2weeB1 GLN 5 HB3 0.18 -0.04 -0.01 -0.04 2.02 2.10 2weeB1 GLN 5 HG2 0.11 0.14 -0.24 -0.04 2.40 2.36 2weeB1 GLN 5 HG3 0.10 0.10 -0.34 -0.04 2.39 2.22 2weeB1 GLN 5 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2weeB1 GLN 5 HE22 0.04 0.09 -0.08 -0.04 7.69 7.71 2weeB1 ILE 6 H 0.18 0.21 0.20 -0.55 8.25 8.30 2weeB1 ILE 6 HA 0.31 0.19 0.84 -0.75 4.18 4.76 2weeB1 ILE 6 HB 0.28 -0.00 0.10 -0.04 1.89 2.23 2weeB1 ILE 6 HG12 0.16 -0.06 -0.27 -0.04 1.49 1.27 2weeB1 ILE 6 HG13 0.13 0.14 -0.05 -0.04 1.21 1.39 2weeB1 ILE 6 HG23 0.54 0.00 -0.15 -0.04 0.93 1.28 2weeB1 ILE 6 HD13 0.36 0.07 -0.01 -0.04 0.88 1.26 2weeB1 THR 7 H 0.19 0.43 0.26 -0.55 8.28 8.60 2weeB1 THR 7 HA 0.01 0.18 0.99 -0.75 4.39 4.81 2weeB1 THR 7 HB 0.00 0.08 0.13 -0.04 4.32 4.49 2weeB1 THR 7 HG23 -0.15 -0.01 -0.27 -0.04 1.22 0.74 2weeB1 GLY 8 H -0.46 0.68 0.44 -0.55 8.43 8.54 2weeB1 GLY 8 HA2 -0.60 0.18 1.00 -0.51 4.01 4.08 2weeB1 GLY 8 HA3 -1.54 0.03 0.40 -0.51 4.01 2.39 2weeB1 VAL 9 H -0.18 0.82 0.40 -0.55 8.24 8.72 2weeB1 VAL 9 HA -0.15 0.23 0.98 -0.75 4.13 4.44 2weeB1 VAL 9 HB -0.08 -0.03 0.07 -0.04 2.12 2.04 2weeB1 VAL 9 HG13 -0.10 -0.04 -0.23 -0.04 0.97 0.57 2weeB1 VAL 9 HG23 -0.15 0.01 -0.27 -0.04 0.95 0.49 2weeB1 VAL 10 H -0.09 0.81 0.31 -0.55 8.24 8.72 2weeB1 VAL 10 HA -0.06 0.26 0.91 -0.75 4.13 4.49 2weeB1 VAL 10 HB -0.05 -0.02 0.15 -0.04 2.12 2.16 2weeB1 VAL 10 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.50 2weeB1 VAL 10 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.69 2weeB1 LEU 11 H -0.07 0.74 0.33 -0.55 8.37 8.83 2weeB1 LEU 11 HA -0.06 0.04 0.85 -0.75 4.35 4.43 2weeB1 LEU 11 HB2 -0.07 0.00 0.23 -0.04 1.64 1.76 2weeB1 LEU 11 HB3 -0.06 -0.15 0.06 -0.04 1.64 1.46 2weeB1 LEU 11 HG -0.03 0.17 -0.02 -0.04 1.64 1.72 2weeB1 LEU 11 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2weeB1 LEU 11 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.60 2weeB1 ALA 12 H -0.06 0.38 0.23 -0.55 8.40 8.40 2weeB1 ALA 12 HA -0.07 0.04 0.83 -0.75 4.34 4.38 2weeB1 ALA 12 HB3 -0.05 0.07 0.05 -0.04 1.41 1.44 2weeB1 ALA 13 H -0.06 0.06 -0.04 -0.55 8.40 7.81 2weeB1 ALA 13 HA -0.05 0.02 0.48 -0.75 4.34 4.03 2weeB1 ALA 13 HB3 -0.05 0.01 -0.20 -0.04 1.41 1.13 2weeB1 GLY 14 H -0.07 0.02 -0.19 -0.55 8.43 7.65 2weeB1 GLY 14 HA2 -0.06 -0.05 0.36 -0.51 4.01 3.75 2weeB1 GLY 14 HA3 -0.07 0.09 0.29 -0.51 4.01 3.80 2weeB1 ARG 15 H -0.06 0.08 0.23 -0.55 8.46 8.16 2weeB1 ARG 15 HA -0.06 0.06 0.61 -0.75 4.34 4.20 2weeB1 ARG 15 HB2 -0.05 0.01 0.10 -0.04 1.90 1.91 2weeB1 ARG 15 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 2weeB1 ARG 15 HG2 -0.04 -0.05 0.13 -0.04 1.67 1.67 2weeB1 ARG 15 HG3 -0.04 -0.04 0.18 -0.04 1.67 1.73 2weeB1 ARG 15 HD2 -0.03 0.14 0.07 -0.04 3.22 3.37 2weeB1 ARG 15 HD3 -0.03 0.02 0.06 -0.04 3.22 3.22 2weeB1 SER 16 H -0.07 0.18 0.06 -0.55 8.46 8.08 2weeB1 SER 16 HA -0.14 0.28 0.87 -0.75 4.49 4.75 2weeB1 SER 16 HB2 -0.11 0.01 0.02 -0.04 3.95 3.84 2weeB1 SER 16 HB3 -0.19 0.14 0.26 -0.04 3.93 4.10 2weeB1 ASN 17 H -0.08 0.20 -0.24 -0.55 8.53 7.86 2weeB1 ASN 17 HA -0.05 0.09 0.31 -0.75 4.76 4.35 2weeB1 ASN 17 HB2 -0.06 -0.02 0.08 -0.04 2.88 2.84 2weeB1 ASN 17 HB3 -0.04 0.10 -0.04 -0.04 2.79 2.77 2weeB1 ASN 17 HD21 -0.03 0.09 0.04 -0.04 7.03 7.08 2weeB1 ASN 17 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 2weeB1 ARG 18 H -0.12 0.11 -0.15 -0.55 8.46 7.75 2weeB1 ARG 18 HA -0.04 0.18 0.53 -0.75 4.34 4.25 2weeB1 ARG 18 HB2 -0.14 0.24 0.08 -0.04 1.90 2.04 2weeB1 ARG 18 HB3 -0.06 -0.04 0.16 -0.04 1.80 1.82 2weeB1 ARG 18 HG2 -0.04 0.05 -0.02 -0.04 1.67 1.62 2weeB1 ARG 18 HG3 -0.07 -0.13 -0.01 -0.04 1.67 1.42 2weeB1 ARG 18 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2weeB1 ARG 18 HD3 -0.08 0.03 -0.10 -0.04 3.22 3.03 2weeB1 LEU 19 H -0.18 0.18 -0.40 -0.55 8.37 7.41 2weeB1 LEU 19 HA -0.66 0.15 0.87 -0.75 4.35 3.95 2weeB1 LEU 19 HB2 -0.36 0.03 0.17 -0.04 1.64 1.44 2weeB1 LEU 19 HB3 -0.73 0.01 -0.05 -0.04 1.64 0.82 2weeB1 LEU 19 HG -0.52 0.08 -0.19 -0.04 1.64 0.97 2weeB1 LEU 19 HD13 -0.52 -0.00 -0.05 -0.04 0.93 0.31 2weeB1 LEU 19 HD23 -1.66 0.01 -0.32 -0.04 0.89 -1.13 2weeB1 GLY 20 H -0.08 0.40 0.16 -0.55 8.43 8.36 2weeB1 GLY 20 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 2weeB1 GLY 20 HA3 0.11 0.18 0.68 -0.51 4.01 4.48 2weeB1 THR 21 H -0.08 0.19 -0.11 -0.55 8.28 7.73 2weeB1 THR 21 HA 0.00 0.14 0.54 -0.75 4.39 4.32 2weeB1 THR 21 HB 0.11 0.11 -0.19 -0.04 4.32 4.31 2weeB1 THR 21 HG23 0.12 0.00 -0.24 -0.04 1.22 1.06 2weeB1 PRO 22 HA -0.09 -0.04 0.44 -0.51 4.44 4.24 2weeB1 PRO 22 HB2 -0.05 -0.05 0.08 -0.04 2.28 2.22 2weeB1 PRO 22 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.99 2weeB1 PRO 22 HG2 -0.03 0.11 0.06 -0.04 2.03 2.14 2weeB1 PRO 22 HG3 -0.03 0.02 0.07 -0.04 2.03 2.04 2weeB1 PRO 22 HD2 -0.02 0.19 0.13 -0.04 3.68 3.94 2weeB1 PRO 22 HD3 -0.02 0.18 0.16 -0.04 3.65 3.92 2weeB1 LYS 23 H -0.16 0.14 0.23 -0.55 8.42 8.08 2weeB1 LYS 23 HA -0.26 0.14 0.42 -0.75 4.32 3.87 2weeB1 LYS 23 HB2 -0.19 0.09 0.09 -0.04 1.87 1.81 2weeB1 LYS 23 HB3 -0.24 0.05 0.15 -0.04 1.79 1.71 2weeB1 LYS 23 HG2 -0.12 -0.20 0.06 -0.04 1.46 1.16 2weeB1 LYS 23 HG3 -0.12 -0.02 -0.14 -0.04 1.46 1.14 2weeB1 LYS 23 HD2 -0.16 -0.01 0.02 -0.04 1.69 1.50 2weeB1 LYS 23 HD3 -0.11 0.05 -0.15 -0.04 1.68 1.43 2weeB1 LYS 23 HE2 -0.12 -0.17 -0.05 -0.04 2.99 2.61 2weeB1 LYS 23 HE3 -0.14 0.29 0.08 -0.04 2.99 3.17 2weeB1 GLN 24 H -0.09 0.03 -0.26 -0.55 8.47 7.61 2weeB1 GLN 24 HA -0.07 0.05 0.33 -0.75 4.36 3.92 2weeB1 GLN 24 HB2 -0.05 -0.02 -0.03 -0.04 2.15 2.01 2weeB1 GLN 24 HB3 -0.04 0.03 -0.03 -0.04 2.02 1.95 2weeB1 GLN 24 HG2 -0.05 0.08 0.04 -0.04 2.40 2.43 2weeB1 GLN 24 HG3 -0.07 -0.02 0.01 -0.04 2.39 2.27 2weeB1 GLN 24 HE21 -0.08 0.32 -0.05 -0.04 6.97 7.12 2weeB1 GLN 24 HE22 -0.07 -0.01 -0.09 -0.04 7.69 7.47 2weeB1 LEU 25 H -0.06 0.26 -0.45 -0.55 8.37 7.57 2weeB1 LEU 25 HA -0.01 0.15 0.90 -0.75 4.35 4.64 2weeB1 LEU 25 HB2 -0.02 0.05 -0.00 -0.04 1.64 1.62 2weeB1 LEU 25 HB3 -0.00 0.07 0.10 -0.04 1.64 1.76 2weeB1 LEU 25 HG -0.03 -0.20 -0.23 -0.04 1.64 1.15 2weeB1 LEU 25 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.68 2weeB1 LEU 25 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.74 2weeB1 LEU 26 H -0.09 0.24 -0.24 -0.55 8.37 7.74 2weeB1 LEU 26 HA -0.04 0.09 0.48 -0.75 4.35 4.12 2weeB1 LEU 26 HB2 -0.22 -0.01 0.13 -0.04 1.64 1.50 2weeB1 LEU 26 HB3 -0.49 0.11 0.00 -0.04 1.64 1.23 2weeB1 LEU 26 HG -0.28 -0.00 -0.01 -0.04 1.64 1.31 2weeB1 LEU 26 HD13 -0.89 -0.01 -0.01 -0.04 0.93 -0.03 2weeB1 LEU 26 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.61 2weeB1 PRO 27 HA 0.12 0.21 0.48 -0.51 4.44 4.74 2weeB1 PRO 27 HB2 0.17 -0.03 0.01 -0.04 2.28 2.39 2weeB1 PRO 27 HB3 0.10 0.09 0.07 -0.04 2.02 2.24 2weeB1 PRO 27 HG2 0.13 -0.00 0.08 -0.04 2.03 2.19 2weeB1 PRO 27 HG3 0.08 0.07 0.09 -0.04 2.03 2.23 2weeB1 PRO 27 HD2 0.19 0.04 0.20 -0.04 3.68 4.07 2weeB1 PRO 27 HD3 0.07 0.14 0.27 -0.04 3.65 4.08 2weeB1 TYR 28 H 0.16 0.71 -0.00 -0.55 8.29 8.61 2weeB1 TYR 28 HA 0.08 0.06 0.40 -0.75 4.56 4.34 2weeB1 TYR 28 HB2 0.13 0.09 -0.22 -0.04 3.06 3.01 2weeB1 TYR 28 HB3 0.06 -0.08 -0.44 -0.04 2.98 2.48 2weeB1 TYR 28 HD2 0.03 -0.00 -0.12 -0.04 7.15 7.02 2weeB1 TYR 28 HE2 0.01 0.10 -0.13 -0.04 6.85 6.78 2weeB1 ARG 29 H -0.29 0.16 0.04 -0.55 8.46 7.82 2weeB1 ARG 29 HA -0.20 0.08 0.32 -0.75 4.34 3.78 2weeB1 ARG 29 HB2 -0.30 0.08 -0.06 -0.04 1.90 1.58 2weeB1 ARG 29 HB3 -0.18 -0.02 0.19 -0.04 1.80 1.75 2weeB1 ARG 29 HG2 -0.35 0.05 0.04 -0.04 1.67 1.37 2weeB1 ARG 29 HG3 -1.18 -0.06 -0.08 -0.04 1.67 0.31 2weeB1 ARG 29 HD2 -0.59 0.04 -0.07 -0.04 3.22 2.57 2weeB1 ARG 29 HD3 -0.29 -0.01 -0.07 -0.04 3.22 2.81 2weeB1 ASP 30 H -0.07 0.11 0.20 -0.55 8.40 8.09 2weeB1 ASP 30 HA -0.01 0.17 0.68 -0.75 4.63 4.71 2weeB1 ASP 30 HB2 -0.01 0.01 0.17 -0.04 2.71 2.85 2weeB1 ASP 30 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.68 2weeB1 THR 31 H 0.01 0.48 -0.19 -0.55 8.28 8.03 2weeB1 THR 31 HA 0.03 0.19 0.74 -0.75 4.39 4.61 2weeB1 THR 31 HB 0.03 0.03 -0.17 -0.04 4.32 4.17 2weeB1 THR 31 HG23 0.09 0.05 -0.01 -0.04 1.22 1.31 2weeB1 THR 32 H 0.07 0.02 0.17 -0.55 8.28 8.00 2weeB1 THR 32 HA 0.11 0.32 0.82 -0.75 4.39 4.88 2weeB1 THR 32 HB 0.03 0.13 0.14 -0.04 4.32 4.57 2weeB1 THR 32 HG23 0.03 0.04 -0.17 -0.04 1.22 1.09 2weeB1 VAL 33 H 0.06 0.60 0.06 -0.55 8.24 8.41 2weeB1 VAL 33 HA -0.03 0.04 0.39 -0.75 4.13 3.78 2weeB1 VAL 33 HB -0.05 0.07 0.17 -0.04 2.12 2.27 2weeB1 VAL 33 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.76 2weeB1 VAL 33 HG23 0.02 0.05 -0.02 -0.04 0.95 0.96 2weeB1 LEU 34 H -0.01 0.48 0.04 -0.55 8.37 8.34 2weeB1 LEU 34 HA -0.03 0.24 0.48 -0.75 4.35 4.29 2weeB1 LEU 34 HB2 -0.04 -0.11 0.14 -0.04 1.64 1.59 2weeB1 LEU 34 HB3 -0.01 0.11 0.10 -0.04 1.64 1.79 2weeB1 LEU 34 HG -0.01 0.03 -0.29 -0.04 1.64 1.34 2weeB1 LEU 34 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.85 2weeB1 LEU 34 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2weeB1 GLY 35 H 0.03 0.09 -0.24 -0.55 8.43 7.76 2weeB1 GLY 35 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 2weeB1 GLY 35 HA3 0.04 -0.02 0.32 -0.51 4.01 3.84 2weeB1 ALA 36 H 0.09 0.63 -0.13 -0.55 8.40 8.45 2weeB1 ALA 36 HA 0.09 0.01 0.49 -0.75 4.34 4.18 2weeB1 ALA 36 HB3 0.23 0.04 0.06 -0.04 1.41 1.70 2weeB1 THR 37 H 0.02 0.48 -0.11 -0.55 8.28 8.13 2weeB1 THR 37 HA 0.02 0.08 0.49 -0.75 4.39 4.24 2weeB1 THR 37 HB -0.01 0.11 0.17 -0.04 4.32 4.54 2weeB1 THR 37 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.94 2weeB1 LEU 38 H 0.02 0.58 -0.13 -0.55 8.37 8.29 2weeB1 LEU 38 HA 0.04 -0.04 0.39 -0.75 4.35 3.97 2weeB1 LEU 38 HB2 0.02 0.13 0.12 -0.04 1.64 1.88 2weeB1 LEU 38 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 2weeB1 LEU 38 HG 0.00 0.09 -0.03 -0.04 1.64 1.66 2weeB1 LEU 38 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.76 2weeB1 LEU 38 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 2weeB1 ASP 39 H 0.05 0.42 -0.26 -0.55 8.40 8.06 2weeB1 ASP 39 HA 0.04 0.01 0.38 -0.75 4.63 4.30 2weeB1 ASP 39 HB2 0.06 0.16 0.21 -0.04 2.71 3.10 2weeB1 ASP 39 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 2weeB1 VAL 40 H 0.06 0.49 -0.16 -0.55 8.24 8.08 2weeB1 VAL 40 HA 0.05 0.01 0.48 -0.75 4.13 3.92 2weeB1 VAL 40 HB 0.06 0.11 0.15 -0.04 2.12 2.40 2weeB1 VAL 40 HG13 0.07 -0.02 -0.31 -0.04 0.97 0.67 2weeB1 VAL 40 HG23 0.06 0.08 0.09 -0.04 0.95 1.13 2weeB1 ALA 41 H 0.09 0.59 -0.06 -0.55 8.40 8.47 2weeB1 ALA 41 HA 0.26 -0.02 0.38 -0.75 4.34 4.21 2weeB1 ALA 41 HB3 0.14 -0.01 0.01 -0.04 1.41 1.51 2weeB1 ARG 42 H 0.09 0.59 -0.35 -0.55 8.46 8.23 2weeB1 ARG 42 HA 0.12 -0.00 0.34 -0.75 4.34 4.05 2weeB1 ARG 42 HB2 0.05 0.13 0.09 -0.04 1.90 2.13 2weeB1 ARG 42 HB3 0.05 -0.05 0.04 -0.04 1.80 1.80 2weeB1 ARG 42 HG2 0.06 -0.06 -0.05 -0.04 1.67 1.59 2weeB1 ARG 42 HG3 0.06 0.12 -0.00 -0.04 1.67 1.81 2weeB1 ARG 42 HD2 0.04 0.00 -0.10 -0.04 3.22 3.12 2weeB1 ARG 42 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.14 2weeB1 GLN 43 H 0.05 0.39 -0.35 -0.55 8.47 8.01 2weeB1 GLN 43 HA 0.01 0.11 0.69 -0.75 4.36 4.41 2weeB1 GLN 43 HB2 0.01 0.06 0.07 -0.04 2.15 2.25 2weeB1 GLN 43 HB3 0.00 -0.08 0.14 -0.04 2.02 2.04 2weeB1 GLN 43 HG2 0.02 -0.07 0.01 -0.04 2.40 2.33 2weeB1 GLN 43 HG3 0.03 0.36 0.13 -0.04 2.39 2.87 2weeB1 GLN 43 HE21 0.03 -0.08 -0.07 -0.04 6.97 6.81 2weeB1 GLN 43 HE22 0.04 0.22 -0.32 -0.04 7.69 7.58 2weeB1 ALA 44 H -0.02 0.37 -0.36 -0.55 8.40 7.84 2weeB1 ALA 44 HA -0.13 0.08 0.21 -0.75 4.34 3.74 2weeB1 ALA 44 HB3 -0.40 0.01 0.02 -0.04 1.41 1.00 2weeB1 GLY 45 H -0.09 0.15 -0.24 -0.55 8.43 7.70 2weeB1 GLY 45 HA2 -0.04 0.04 0.20 -0.51 4.01 3.71 2weeB1 GLY 45 HA3 -0.10 0.14 0.61 -0.51 4.01 4.15 2weeB1 PHE 46 H -0.12 0.03 -0.07 -0.55 8.34 7.62 2weeB1 PHE 46 HA 0.06 0.10 0.57 -0.75 4.62 4.60 2weeB1 PHE 46 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 2weeB1 PHE 46 HB3 0.04 0.04 0.08 -0.04 3.06 3.19 2weeB1 PHE 46 HD2 0.07 0.11 -0.12 -0.04 7.28 7.30 2weeB1 PHE 46 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.34 2weeB1 PHE 46 HZ 0.09 -0.03 -0.07 -0.04 7.32 7.27 2weeB1 ASP 47 H 0.24 0.42 0.38 -0.55 8.40 8.88 2weeB1 ASP 47 HA 0.13 0.14 0.62 -0.75 4.63 4.76 2weeB1 ASP 47 HB2 0.17 -0.05 0.11 -0.04 2.71 2.89 2weeB1 ASP 47 HB3 0.16 -0.01 0.09 -0.04 2.70 2.90 2weeB1 GLN 48 H 0.13 0.25 0.10 -0.55 8.47 8.40 2weeB1 GLN 48 HA 0.02 0.19 0.66 -0.75 4.36 4.48 2weeB1 GLN 48 HB2 -0.31 0.09 -0.11 -0.04 2.15 1.78 2weeB1 GLN 48 HB3 -0.19 -0.11 0.02 -0.04 2.02 1.70 2weeB1 GLN 48 HG2 -0.21 -0.02 -0.35 -0.04 2.40 1.78 2weeB1 GLN 48 HG3 -0.24 0.05 0.01 -0.04 2.39 2.17 2weeB1 GLN 48 HE21 -0.25 0.58 -0.02 -0.04 6.97 7.24 2weeB1 GLN 48 HE22 -0.21 -0.05 -0.07 -0.04 7.69 7.32 2weeB1 LEU 49 H -0.03 0.32 0.17 -0.55 8.37 8.29 2weeB1 LEU 49 HA -0.19 0.23 0.98 -0.75 4.35 4.63 2weeB1 LEU 49 HB2 0.03 0.05 -0.12 -0.04 1.64 1.56 2weeB1 LEU 49 HB3 0.00 0.06 0.12 -0.04 1.64 1.78 2weeB1 LEU 49 HG -0.05 -0.06 -0.27 -0.04 1.64 1.22 2weeB1 LEU 49 HD13 -0.15 0.02 -0.11 -0.04 0.93 0.65 2weeB1 LEU 49 HD23 0.05 0.01 -0.17 -0.04 0.89 0.75 2weeB1 ILE 50 H -0.16 0.77 0.35 -0.55 8.25 8.67 2weeB1 ILE 50 HA -0.08 0.21 1.05 -0.75 4.18 4.61 2weeB1 ILE 50 HB -0.13 -0.05 0.12 -0.04 1.89 1.79 2weeB1 ILE 50 HG12 -0.11 0.03 -0.09 -0.04 1.49 1.28 2weeB1 ILE 50 HG13 -0.15 -0.07 -0.27 -0.04 1.21 0.67 2weeB1 ILE 50 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2weeB1 ILE 50 HD13 -0.14 0.04 -0.23 -0.04 0.88 0.51 2weeB1 LEU 51 H -0.06 0.77 0.30 -0.55 8.37 8.84 2weeB1 LEU 51 HA -0.06 0.22 0.99 -0.75 4.35 4.74 2weeB1 LEU 51 HB2 -0.04 0.04 -0.14 -0.04 1.64 1.46 2weeB1 LEU 51 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 2weeB1 LEU 51 HG -0.04 -0.04 -0.40 -0.04 1.64 1.12 2weeB1 LEU 51 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.83 2weeB1 LEU 51 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 2weeB1 THR 52 H -0.06 0.55 0.36 -0.55 8.28 8.58 2weeB1 THR 52 HA -0.05 0.39 1.24 -0.75 4.39 5.22 2weeB1 THR 52 HB -0.06 0.04 0.04 -0.04 4.32 4.30 2weeB1 THR 52 HG23 -0.07 0.04 -0.20 -0.04 1.22 0.94 2weeB1 LEU 53 H -0.04 0.72 0.42 -0.55 8.37 8.92 2weeB1 LEU 53 HA -0.04 0.17 0.62 -0.75 4.35 4.35 2weeB1 LEU 53 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.58 2weeB1 LEU 53 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.48 2weeB1 LEU 53 HG -0.04 -0.03 -0.59 -0.04 1.64 0.95 2weeB1 LEU 53 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 2weeB1 LEU 53 HD23 -0.04 0.03 -0.06 -0.04 0.89 0.78 2weeB1 GLY 54 H -0.04 0.13 0.09 -0.55 8.43 8.06 2weeB1 GLY 54 HA2 -0.04 0.50 0.97 -0.51 4.01 4.93 2weeB1 GLY 54 HA3 -0.04 0.05 0.45 -0.51 4.01 3.96 2weeB1 GLY 55 H -0.04 0.17 0.19 -0.55 8.43 8.21 2weeB1 GLY 55 HA2 -0.03 0.13 0.42 -0.51 4.01 4.02 2weeB1 GLY 55 HA3 -0.03 0.06 0.39 -0.51 4.01 3.93 2weeB1 ALA 56 H -0.04 0.03 -0.34 -0.55 8.40 7.51 2weeB1 ALA 56 HA -0.03 0.19 0.64 -0.75 4.34 4.39 2weeB1 ALA 56 HB3 -0.04 0.02 0.07 -0.04 1.41 1.41 2weeB1 ALA 57 H -0.03 0.54 -0.37 -0.55 8.40 8.00 2weeB1 ALA 57 HA -0.02 -0.01 0.14 -0.75 4.34 3.70 2weeB1 ALA 57 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 2weeB1 SER 58 H -0.02 0.17 -0.15 -0.55 8.46 7.91 2weeB1 SER 58 HA -0.01 0.09 0.36 -0.75 4.49 4.18 2weeB1 SER 58 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2weeB1 SER 58 HB3 -0.01 0.07 -0.00 -0.04 3.93 3.95 2weeB1 ALA 59 H -0.01 0.09 -0.19 -0.55 8.40 7.74 2weeB1 ALA 59 HA -0.01 0.09 0.38 -0.75 4.34 4.05 2weeB1 ALA 59 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 2weeB1 VAL 60 H -0.02 0.51 -0.16 -0.55 8.24 8.02 2weeB1 VAL 60 HA -0.01 0.04 0.35 -0.75 4.13 3.75 2weeB1 VAL 60 HB -0.02 0.06 0.02 -0.04 2.12 2.13 2weeB1 VAL 60 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 2weeB1 VAL 60 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 2weeB1 ARG 61 H -0.01 0.68 -0.02 -0.55 8.46 8.56 2weeB1 ARG 61 HA -0.01 0.06 0.45 -0.75 4.34 4.09 2weeB1 ARG 61 HB2 -0.01 0.07 0.17 -0.04 1.90 2.09 2weeB1 ARG 61 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 2weeB1 ARG 61 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.59 2weeB1 ARG 61 HG3 -0.01 0.10 -0.00 -0.04 1.67 1.71 2weeB1 ARG 61 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2weeB1 ARG 61 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2weeB1 ALA 62 H -0.01 0.55 -0.20 -0.55 8.40 8.19 2weeB1 ALA 62 HA -0.00 0.02 0.40 -0.75 4.34 4.01 2weeB1 ALA 62 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.43 2weeB1 ALA 63 H -0.00 0.27 -0.45 -0.55 8.40 7.67 2weeB1 ALA 63 HA 0.00 0.17 0.84 -0.75 4.34 4.60 2weeB1 ALA 63 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 2weeB1 MET 64 H 0.00 0.41 -0.09 -0.55 8.47 8.24 2weeB1 MET 64 HA 0.01 0.00 0.90 -0.75 4.52 4.67 2weeB1 MET 64 HB2 0.00 0.00 -0.23 -0.04 2.15 1.89 2weeB1 MET 64 HB3 0.00 0.00 -0.09 -0.04 2.03 1.90 2weeB1 MET 64 HG2 0.01 0.10 -0.02 -0.04 2.63 2.68 2weeB1 MET 64 HG3 0.01 -0.03 -0.00 -0.04 2.56 2.50 2weeB1 MET 64 HE3 0.00 -0.06 -0.11 -0.04 2.10 1.89 2weeB1 ALA 65 H 0.01 0.17 0.15 -0.55 8.40 8.18 2weeB1 ALA 65 HA 0.01 0.12 0.68 -0.75 4.34 4.39 2weeB1 ALA 65 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2weeB1 LEU 66 H 0.00 0.14 0.15 -0.55 8.37 8.12 2weeB1 LEU 66 HA 0.01 0.25 0.84 -0.75 4.35 4.70 2weeB1 LEU 66 HB2 -0.00 0.00 0.02 -0.04 1.64 1.62 2weeB1 LEU 66 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 2weeB1 LEU 66 HG -0.00 0.09 -0.60 -0.04 1.64 1.09 2weeB1 LEU 66 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.70 2weeB1 LEU 66 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.64 2weeB1 ASP 67 H 0.01 0.03 -0.02 -0.55 8.40 7.88 2weeB1 ASP 67 HA 0.01 0.07 0.55 -0.75 4.63 4.50 2weeB1 ASP 67 HB2 0.01 0.06 0.01 -0.04 2.71 2.76 2weeB1 ASP 67 HB3 0.01 0.01 0.12 -0.04 2.70 2.80 2weeB1 GLY 68 H 0.02 0.11 0.15 -0.55 8.43 8.16 2weeB1 GLY 68 HA2 0.03 -0.00 0.36 -0.51 4.01 3.88 2weeB1 GLY 68 HA3 0.03 0.11 0.45 -0.51 4.01 4.09 2weeB1 THR 69 H 0.01 0.35 -0.72 -0.55 8.28 7.37 2weeB1 THR 69 HA -0.00 0.26 0.97 -0.75 4.39 4.86 2weeB1 THR 69 HB -0.02 -0.04 -0.11 -0.04 4.32 4.11 2weeB1 THR 69 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 2weeB1 ASP 70 H -0.03 0.79 0.38 -0.55 8.40 8.99 2weeB1 ASP 70 HA -0.01 0.00 0.84 -0.75 4.63 4.71 2weeB1 ASP 70 HB2 -0.06 0.00 0.18 -0.04 2.71 2.79 2weeB1 ASP 70 HB3 -0.03 0.00 0.00 -0.04 2.70 2.63 2weeB1 VAL 71 H -0.02 0.25 0.13 -0.55 8.24 8.05 2weeB1 VAL 71 HA -0.03 0.22 0.82 -0.75 4.13 4.38 2weeB1 VAL 71 HB -0.02 0.00 0.09 -0.04 2.12 2.16 2weeB1 VAL 71 HG13 -0.02 -0.02 -0.20 -0.04 0.97 0.68 2weeB1 VAL 71 HG23 -0.02 0.04 -0.12 -0.04 0.95 0.81 2weeB1 VAL 72 H -0.04 0.73 0.41 -0.55 8.24 8.79 2weeB1 VAL 72 HA -0.03 0.21 0.86 -0.75 4.13 4.42 2weeB1 VAL 72 HB -0.04 0.00 -0.03 -0.04 2.12 2.00 2weeB1 VAL 72 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.70 2weeB1 VAL 72 HG23 -0.06 -0.02 -0.15 -0.04 0.95 0.68 2weeB1 VAL 73 H -0.03 0.28 0.12 -0.55 8.24 8.06 2weeB1 VAL 73 HA -0.03 0.21 1.02 -0.75 4.13 4.57 2weeB1 VAL 73 HB -0.02 0.02 0.05 -0.04 2.12 2.13 2weeB1 VAL 73 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 2weeB1 VAL 73 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 2weeB1 VAL 74 H -0.04 0.70 0.42 -0.55 8.24 8.77 2weeB1 VAL 74 HA -0.04 0.23 0.92 -0.75 4.13 4.48 2weeB1 VAL 74 HB -0.05 0.07 0.07 -0.04 2.12 2.17 2weeB1 VAL 74 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.70 2weeB1 VAL 74 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.68 2weeB1 GLU 75 H -0.03 0.16 0.13 -0.55 8.60 8.31 2weeB1 GLU 75 HA -0.03 0.06 0.76 -0.75 4.29 4.32 2weeB1 GLU 75 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 2weeB1 GLU 75 HB3 -0.02 0.08 0.10 -0.04 1.99 2.10 2weeB1 GLU 75 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 2weeB1 GLU 75 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2weeB1 ASP 76 H -0.03 0.08 0.16 -0.55 8.40 8.06 2weeB1 ASP 76 HA -0.04 -0.01 0.57 -0.75 4.63 4.39 2weeB1 ASP 76 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 2weeB1 ASP 76 HB3 -0.03 0.13 0.10 -0.04 2.70 2.86 2weeB1 VAL 77 H -0.03 0.10 0.13 -0.55 8.24 7.89 2weeB1 VAL 77 HA -0.02 0.23 0.86 -0.75 4.13 4.45 2weeB1 VAL 77 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 2weeB1 VAL 77 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.80 2weeB1 VAL 77 HG23 -0.02 0.00 -0.48 -0.04 0.95 0.41 2weeB1 GLU 78 H -0.00 0.16 0.10 -0.55 8.60 8.32 2weeB1 GLU 78 HA -0.01 0.07 0.33 -0.75 4.29 3.93 2weeB1 ARG 79 H 0.01 0.11 -0.14 -0.55 8.46 7.88 2weeB1 ARG 79 HA 0.00 0.17 0.92 -0.75 4.34 4.67 2weeB1 GLY 80 H -0.00 0.14 0.10 -0.55 8.43 8.11 2weeB1 GLY 80 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 2weeB1 GLY 80 HA3 0.02 0.06 0.36 -0.51 4.01 3.94 2weeB1 CYS 81 H 0.01 0.11 0.18 -0.55 8.50 8.26 2weeB1 CYS 81 HA -0.03 0.12 0.76 -0.75 4.58 4.68 2weeB1 CYS 81 HB2 -0.00 -0.16 0.15 -0.04 2.97 2.92 2weeB1 CYS 81 HB3 -0.03 0.03 0.11 -0.04 2.97 3.04 2weeB1 ALA 82 H -0.04 0.05 0.16 -0.55 8.40 8.02 2weeB1 ALA 82 HA -0.08 0.24 0.59 -0.75 4.34 4.33 2weeB1 ALA 82 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 2weeB1 ALA 83 H -0.10 0.31 0.10 -0.55 8.40 8.16 2weeB1 ALA 83 HA -0.08 -0.05 0.76 -0.75 4.34 4.22 2weeB1 ALA 83 HB3 -0.11 0.15 0.10 -0.04 1.41 1.51 2weeB1 SER 84 H -0.06 0.21 -0.20 -0.55 8.46 7.87 2weeB1 SER 84 HA -0.06 0.24 0.51 -0.75 4.49 4.43 2weeB1 SER 84 HB2 -0.06 0.08 -0.03 -0.04 3.95 3.90 2weeB1 SER 84 HB3 -0.06 -0.02 -0.10 -0.04 3.93 3.72 2weeB1 LEU 85 H -0.07 0.06 -0.06 -0.55 8.37 7.75 2weeB1 LEU 85 HA -0.10 0.09 0.34 -0.75 4.35 3.92 2weeB1 LEU 85 HB2 -0.07 -0.03 0.03 -0.04 1.64 1.52 2weeB1 LEU 85 HB3 -0.09 0.03 -0.04 -0.04 1.64 1.49 2weeB1 LEU 85 HG -0.19 0.07 -0.36 -0.04 1.64 1.12 2weeB1 LEU 85 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.65 2weeB1 LEU 85 HD23 -0.19 0.02 -0.10 -0.04 0.89 0.58 2weeB1 ARG 86 H -0.09 0.05 -0.44 -0.55 8.46 7.42 2weeB1 ARG 86 HA -0.11 0.08 0.32 -0.75 4.34 3.87 2weeB1 ARG 86 HB2 -0.07 0.10 0.04 -0.04 1.90 1.93 2weeB1 ARG 86 HB3 -0.07 0.11 0.01 -0.04 1.80 1.80 2weeB1 ARG 86 HG2 -0.06 -0.04 -0.30 -0.04 1.67 1.23 2weeB1 ARG 86 HG3 -0.06 0.01 0.04 -0.04 1.67 1.63 2weeB1 ARG 86 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.05 2weeB1 ARG 86 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2weeB1 VAL 87 H -0.08 0.17 -0.36 -0.55 8.24 7.42 2weeB1 VAL 87 HA -0.06 0.13 0.44 -0.75 4.13 3.88 2weeB1 VAL 87 HB -0.05 0.01 0.01 -0.04 2.12 2.05 2weeB1 VAL 87 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.89 2weeB1 VAL 87 HG23 -0.06 -0.00 -0.03 -0.04 0.95 0.81 2weeB1 ALA 88 H -0.10 0.35 -0.20 -0.55 8.40 7.91 2weeB1 ALA 88 HA -0.09 0.04 0.42 -0.75 4.34 3.95 2weeB1 ALA 88 HB3 -0.12 0.00 -0.03 -0.04 1.41 1.22 2weeB1 LEU 89 H -0.17 0.59 -0.23 -0.55 8.37 8.01 2weeB1 LEU 89 HA -0.34 -0.00 0.32 -0.75 4.35 3.58 2weeB1 LEU 89 HB2 -0.19 0.22 0.07 -0.04 1.64 1.70 2weeB1 LEU 89 HB3 -0.30 -0.01 -0.06 -0.04 1.64 1.23 2weeB1 LEU 89 HG -0.31 0.13 -0.06 -0.04 1.64 1.37 2weeB1 LEU 89 HD13 -0.26 -0.03 -0.13 -0.04 0.93 0.47 2weeB1 LEU 89 HD23 -0.97 -0.02 -0.10 -0.04 0.89 -0.24 2weeB1 ALA 90 H -0.10 0.20 -0.48 -0.55 8.40 7.49 2weeB1 ALA 90 HA -0.04 0.05 0.34 -0.75 4.34 3.94 2weeB1 ALA 90 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 2weeB1 ARG 91 H -0.08 0.40 -0.54 -0.55 8.46 7.68 2weeB1 ARG 91 HA -0.01 0.13 0.56 -0.75 4.34 4.26 2weeB1 ARG 91 HB2 -0.08 0.07 -0.01 -0.04 1.90 1.84 2weeB1 ARG 91 HB3 -0.04 -0.09 0.01 -0.04 1.80 1.64 2weeB1 ARG 91 HG2 -0.05 0.14 -0.02 -0.04 1.67 1.70 2weeB1 ARG 91 HG3 -0.05 -0.11 -0.09 -0.04 1.67 1.38 2weeB1 ARG 91 HD2 -0.02 0.07 -0.24 -0.04 3.22 3.00 2weeB1 ARG 91 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.02 2weeB1 VAL 92 H -0.09 0.30 -0.26 -0.55 8.24 7.64 2weeB1 VAL 92 HA -0.12 -0.11 0.33 -0.75 4.13 3.48 2weeB1 VAL 92 HB -0.07 0.19 0.06 -0.04 2.12 2.26 2weeB1 VAL 92 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 2weeB1 VAL 92 HG23 -0.23 -0.00 -0.09 -0.04 0.95 0.59 2weeB1 HIS 93 H -0.12 -0.00 0.13 -0.55 8.41 7.88 2weeB1 HIS 93 HA 0.03 0.00 0.41 -0.75 4.63 4.32 2weeB1 HIS 93 HB2 0.06 0.00 0.08 -0.04 3.26 3.36 2weeB1 HIS 93 HB3 0.04 0.00 0.04 -0.04 3.20 3.24 2weeB1 HIS 93 HD2 0.02 0.13 0.01 -0.04 6.97 7.08 2weeB1 HIS 93 HE1 0.03 0.11 0.01 -0.04 7.75 7.86 2weeB1 PRO 94 HA 0.10 0.15 0.40 -0.51 4.44 4.58 2weeB1 PRO 94 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 2weeB1 PRO 94 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2weeB1 PRO 94 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2weeB1 PRO 94 HG3 0.06 0.10 0.09 -0.04 2.03 2.23 2weeB1 PRO 94 HD2 0.05 0.05 0.19 -0.04 3.68 3.92 2weeB1 PRO 94 HD3 0.10 0.19 0.20 -0.04 3.65 4.10 2weeB1 ARG 95 H 0.10 -0.02 -0.35 -0.55 8.46 7.63 2weeB1 ARG 95 HA 0.06 0.16 0.51 -0.75 4.34 4.33 2weeB1 ARG 95 HB2 0.07 -0.10 -0.02 -0.04 1.90 1.81 2weeB1 ARG 95 HB3 0.07 0.18 0.04 -0.04 1.80 2.05 2weeB1 ARG 95 HG2 0.03 0.08 -0.06 -0.04 1.67 1.68 2weeB1 ARG 95 HG3 0.03 -0.11 -0.06 -0.04 1.67 1.49 2weeB1 ARG 95 HD2 0.03 0.14 -0.08 -0.04 3.22 3.26 2weeB1 ARG 95 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 2weeB1 ALA 96 H 0.16 0.29 -0.31 -0.55 8.40 7.99 2weeB1 ALA 96 HA 0.16 0.09 0.59 -0.75 4.34 4.42 2weeB1 ALA 96 HB3 0.16 0.02 0.01 -0.04 1.41 1.56 2weeB1 THR 97 H 0.20 0.42 0.38 -0.55 8.28 8.73 2weeB1 THR 97 HA 0.03 0.18 0.75 -0.75 4.39 4.60 2weeB1 THR 97 HB 0.17 -0.05 0.23 -0.04 4.32 4.63 2weeB1 THR 97 HG23 0.09 0.03 0.08 -0.04 1.22 1.38 2weeB1 GLY 98 H 0.15 0.25 0.03 -0.55 8.43 8.32 2weeB1 GLY 98 HA2 -0.25 -0.00 0.31 -0.51 4.01 3.56 2weeB1 GLY 98 HA3 -1.06 0.12 0.52 -0.51 4.01 3.08 2weeB1 ILE 99 H -0.48 0.58 0.31 -0.55 8.25 8.11 2weeB1 ILE 99 HA 0.04 0.28 1.10 -0.75 4.18 4.85 2weeB1 ILE 99 HB -0.05 0.05 -0.09 -0.04 1.89 1.76 2weeB1 ILE 99 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 2weeB1 ILE 99 HG13 0.10 -0.09 -0.20 -0.04 1.21 0.99 2weeB1 ILE 99 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.53 2weeB1 ILE 99 HD13 -0.13 -0.02 -0.17 -0.04 0.88 0.51 2weeB1 VAL 100 H 0.11 0.56 0.33 -0.55 8.24 8.70 2weeB1 VAL 100 HA 0.30 0.34 1.09 -0.75 4.13 5.10 2weeB1 VAL 100 HB 0.35 -0.07 0.13 -0.04 2.12 2.48 2weeB1 VAL 100 HG13 0.32 0.01 -0.15 -0.04 0.97 1.10 2weeB1 VAL 100 HG23 0.56 0.02 -0.16 -0.04 0.95 1.32 2weeB1 LEU 101 H 0.24 0.73 0.28 -0.55 8.37 9.08 2weeB1 LEU 101 HA 0.08 0.21 0.96 -0.75 4.35 4.84 2weeB1 LEU 101 HB2 0.38 0.02 -0.04 -0.04 1.64 1.96 2weeB1 LEU 101 HB3 0.41 -0.08 0.13 -0.04 1.64 2.06 2weeB1 LEU 101 HG 0.17 -0.00 -0.20 -0.04 1.64 1.57 2weeB1 LEU 101 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2weeB1 LEU 101 HD23 0.34 -0.02 -0.07 -0.04 0.89 1.10 2weeB1 MET 102 H 0.01 0.77 0.49 -0.55 8.47 9.19 2weeB1 MET 102 HA 0.02 0.10 0.88 -0.75 4.52 4.77 2weeB1 MET 102 HB2 -0.01 0.01 0.03 -0.04 2.15 2.15 2weeB1 MET 102 HB3 0.00 0.07 -0.02 -0.04 2.03 2.04 2weeB1 MET 102 HG2 0.11 0.04 -0.07 -0.04 2.63 2.66 2weeB1 MET 102 HG3 0.12 -0.05 -0.47 -0.04 2.56 2.12 2weeB1 MET 102 HE3 -0.18 0.03 -0.13 -0.04 2.10 1.78 2weeB1 LEU 103 H -0.18 0.23 0.18 -0.55 8.37 8.05 2weeB1 LEU 103 HA -0.15 0.15 1.06 -0.75 4.35 4.65 2weeB1 LEU 103 HB2 -0.27 0.06 0.07 -0.04 1.64 1.46 2weeB1 LEU 103 HB3 -0.21 -0.08 0.07 -0.04 1.64 1.38 2weeB1 LEU 103 HG -1.05 0.02 -0.04 -0.04 1.64 0.52 2weeB1 LEU 103 HD13 -0.38 0.02 -0.03 -0.04 0.93 0.50 2weeB1 LEU 103 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.58 2weeB1 GLY 104 H -0.10 0.67 0.30 -0.55 8.43 8.76 2weeB1 GLY 104 HA2 -0.06 0.12 0.13 -0.51 4.01 3.69 2weeB1 GLY 104 HA3 -0.07 -0.00 0.27 -0.51 4.01 3.69 2weeB1 ASP 105 H -0.11 0.01 -0.37 -0.55 8.40 7.38 2weeB1 ASP 105 HA -0.10 0.23 0.61 -0.75 4.63 4.62 2weeB1 ASP 105 HB2 -0.11 0.00 0.17 -0.04 2.71 2.74 2weeB1 ASP 105 HB3 -0.11 -0.03 -0.05 -0.04 2.70 2.47 2weeB1 GLN 106 H -0.10 0.35 -0.50 -0.55 8.47 7.69 2weeB1 GLN 106 HA -0.10 0.39 0.82 -0.75 4.36 4.71 2weeB1 GLN 106 HB2 -0.11 -0.02 0.13 -0.04 2.15 2.11 2weeB1 GLN 106 HB3 -0.07 -0.03 0.14 -0.04 2.02 2.02 2weeB1 GLN 106 HG2 -0.11 0.28 -0.29 -0.04 2.40 2.25 2weeB1 GLN 106 HG3 -0.14 -0.17 -0.33 -0.04 2.39 1.71 2weeB1 GLN 106 HE21 -0.08 -0.06 -0.03 -0.04 6.97 6.77 2weeB1 GLN 106 HE22 -0.13 -0.00 -0.15 -0.04 7.69 7.37 2weeB1 PRO 107 HA -0.02 0.10 0.33 -0.51 4.44 4.33 2weeB1 PRO 107 HB2 -0.10 0.04 -0.05 -0.04 2.28 2.13 2weeB1 PRO 107 HB3 -0.11 0.14 0.09 -0.04 2.02 2.10 2weeB1 PRO 107 HG2 -0.38 0.05 -0.07 -0.04 2.03 1.60 2weeB1 PRO 107 HG3 -0.52 0.02 -0.02 -0.04 2.03 1.46 2weeB1 PRO 107 HD2 -0.16 0.24 -0.07 -0.04 3.68 3.65 2weeB1 PRO 107 HD3 -0.15 0.02 -0.34 -0.04 3.65 3.14 2weeB1 GLN 108 H -0.06 0.03 -0.44 -0.55 8.47 7.46 2weeB1 GLN 108 HA 0.05 0.17 0.45 -0.75 4.36 4.28 2weeB1 GLN 108 HB2 -0.03 -0.10 0.03 -0.04 2.15 2.01 2weeB1 GLN 108 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2weeB1 GLN 108 HG2 0.05 0.08 0.00 -0.04 2.40 2.49 2weeB1 GLN 108 HG3 -0.04 -0.05 -0.06 -0.04 2.39 2.20 2weeB1 GLN 108 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 2weeB1 GLN 108 HE22 0.04 0.10 0.03 -0.04 7.69 7.81 2weeB1 VAL 109 H 0.02 0.20 -0.32 -0.55 8.24 7.59 2weeB1 VAL 109 HA 0.09 0.01 0.49 -0.75 4.13 3.96 2weeB1 VAL 109 HB 0.06 0.03 0.02 -0.04 2.12 2.19 2weeB1 VAL 109 HG13 0.11 -0.00 -0.12 -0.04 0.97 0.91 2weeB1 VAL 109 HG23 0.06 0.01 0.01 -0.04 0.95 0.98 2weeB1 ALA 110 H 0.09 0.07 0.20 -0.55 8.40 8.21 2weeB1 ALA 110 HA 0.05 0.29 0.72 -0.75 4.34 4.65 2weeB1 ALA 110 HB3 0.05 -0.00 0.13 -0.04 1.41 1.55 2weeB1 PRO 111 HA 0.02 0.11 0.38 -0.51 4.44 4.43 2weeB1 PRO 111 HB2 0.01 0.02 -0.00 -0.04 2.28 2.26 2weeB1 PRO 111 HB3 0.01 0.13 0.04 -0.04 2.02 2.15 2weeB1 PRO 111 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 2weeB1 PRO 111 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 2weeB1 PRO 111 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2weeB1 PRO 111 HD3 0.04 0.29 0.26 -0.04 3.65 4.20 2weeB1 ALA 112 H 0.02 0.11 -0.31 -0.55 8.40 7.68 2weeB1 ALA 112 HA -0.01 0.12 0.40 -0.75 4.34 4.10 2weeB1 ALA 112 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2weeB1 THR 113 H 0.03 0.22 -0.21 -0.55 8.28 7.78 2weeB1 THR 113 HA 0.01 0.09 0.55 -0.75 4.39 4.28 2weeB1 THR 113 HB 0.08 0.09 0.14 -0.04 4.32 4.58 2weeB1 THR 113 HG23 0.05 0.02 -0.06 -0.04 1.22 1.19 2weeB1 LEU 114 H 0.04 0.37 -0.15 -0.55 8.37 8.09 2weeB1 LEU 114 HA 0.08 -0.00 0.39 -0.75 4.35 4.06 2weeB1 LEU 114 HB2 -0.02 0.19 0.08 -0.04 1.64 1.85 2weeB1 LEU 114 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.51 2weeB1 LEU 114 HG 0.08 0.08 -0.10 -0.04 1.64 1.66 2weeB1 LEU 114 HD13 0.15 0.02 -0.19 -0.04 0.93 0.86 2weeB1 LEU 114 HD23 0.19 -0.02 -0.10 -0.04 0.89 0.92 2weeB1 ARG 115 H -0.03 0.45 -0.19 -0.55 8.46 8.14 2weeB1 ARG 115 HA -0.09 0.12 0.46 -0.75 4.34 4.07 2weeB1 ARG 115 HB2 -0.04 -0.01 0.15 -0.04 1.90 1.97 2weeB1 ARG 115 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.70 2weeB1 ARG 115 HG2 -0.09 0.15 0.06 -0.04 1.67 1.74 2weeB1 ARG 115 HG3 -0.07 0.09 0.05 -0.04 1.67 1.70 2weeB1 ARG 115 HD2 -0.03 -0.09 -0.05 -0.04 3.22 3.01 2weeB1 ARG 115 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.10 2weeB1 ARG 116 H -0.02 0.46 -0.21 -0.55 8.46 8.13 2weeB1 ARG 116 HA -0.05 0.02 0.44 -0.75 4.34 4.01 2weeB1 ARG 116 HB2 -0.02 0.10 0.20 -0.04 1.90 2.14 2weeB1 ARG 116 HB3 -0.04 -0.05 -0.00 -0.04 1.80 1.67 2weeB1 ARG 116 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 2weeB1 ARG 116 HG3 -0.02 0.19 0.09 -0.04 1.67 1.90 2weeB1 ARG 116 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.14 2weeB1 ARG 116 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2weeB1 ILE 117 H -0.00 0.62 -0.09 -0.55 8.25 8.23 2weeB1 ILE 117 HA -0.05 -0.02 0.42 -0.75 4.18 3.77 2weeB1 ILE 117 HB 0.05 0.06 -0.01 -0.04 1.89 1.95 2weeB1 ILE 117 HG12 0.16 -0.03 -0.18 -0.04 1.49 1.40 2weeB1 ILE 117 HG13 0.02 -0.04 -0.08 -0.04 1.21 1.07 2weeB1 ILE 117 HG23 0.14 0.01 -0.10 -0.04 0.93 0.94 2weeB1 ILE 117 HD13 0.16 -0.01 -0.36 -0.04 0.88 0.63 2weeB1 ILE 118 H -0.02 0.61 -0.27 -0.55 8.25 8.01 2weeB1 ILE 118 HA -0.00 -0.05 0.35 -0.75 4.18 3.72 2weeB1 ILE 118 HB -0.08 0.15 0.11 -0.04 1.89 2.02 2weeB1 ILE 118 HG12 0.12 -0.15 -0.09 -0.04 1.49 1.32 2weeB1 ILE 118 HG13 -0.02 0.19 0.02 -0.04 1.21 1.36 2weeB1 ILE 118 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 2weeB1 ILE 118 HD13 -0.63 -0.01 -0.23 -0.04 0.88 -0.03 2weeB1 ASP 119 H -0.08 0.38 -0.33 -0.55 8.40 7.82 2weeB1 ASP 119 HA -0.10 0.03 0.44 -0.75 4.63 4.24 2weeB1 ASP 119 HB2 -0.07 0.10 0.14 -0.04 2.71 2.84 2weeB1 ASP 119 HB3 -0.08 0.04 0.20 -0.04 2.70 2.82 2weeB1 VAL 120 H -0.13 0.53 0.05 -0.55 8.24 8.14 2weeB1 VAL 120 HA -0.16 0.14 0.50 -0.75 4.13 3.86 2weeB1 VAL 120 HB -0.11 -0.04 0.01 -0.04 2.12 1.94 2weeB1 VAL 120 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.81 2weeB1 VAL 120 HG23 -0.10 0.07 -0.08 -0.04 0.95 0.80 2weeB1 GLY 121 H -0.30 0.45 -0.11 -0.55 8.43 7.93 2weeB1 GLY 121 HA2 -0.47 -0.09 0.23 -0.51 4.01 3.16 2weeB1 GLY 121 HA3 -0.79 0.12 0.22 -0.51 4.01 3.05 2weeB1 PRO 122 HA -0.85 0.03 0.33 -0.51 4.44 3.44 2weeB1 PRO 122 HB2 -0.25 0.06 -0.08 -0.04 2.28 1.96 2weeB1 PRO 122 HB3 -0.18 -0.06 0.05 -0.04 2.02 1.79 2weeB1 PRO 122 HG2 -0.30 0.14 0.01 -0.04 2.03 1.84 2weeB1 PRO 122 HG3 -0.93 -0.11 -0.04 -0.04 2.03 0.90 2weeB1 PRO 122 HD2 -0.43 0.28 -0.48 -0.04 3.68 3.01 2weeB1 PRO 122 HD3 -0.73 0.14 -0.12 -0.04 3.65 2.91 2weeB1 ALA 123 H -0.30 0.41 -0.56 -0.55 8.40 7.40 2weeB1 ALA 123 HA -0.07 0.09 0.68 -0.75 4.34 4.29 2weeB1 ALA 123 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 2weeB1 THR 124 H -0.14 0.50 -0.39 -0.55 8.28 7.70 2weeB1 THR 124 HA 0.02 0.13 0.87 -0.75 4.39 4.66 2weeB1 THR 124 HB 0.02 -0.05 0.07 -0.04 4.32 4.32 2weeB1 THR 124 HG23 -0.09 0.03 -0.23 -0.04 1.22 0.88 2weeB1 GLU 125 H 0.08 0.19 0.17 -0.55 8.60 8.50 2weeB1 GLU 125 HA 0.17 0.08 0.73 -0.75 4.29 4.51 2weeB1 GLU 125 HB2 0.08 0.05 0.11 -0.04 2.09 2.29 2weeB1 GLU 125 HB3 0.07 0.03 0.09 -0.04 1.99 2.15 2weeB1 GLU 125 HG2 -0.00 -0.02 -0.18 -0.04 2.34 2.09 2weeB1 GLU 125 HG3 0.04 -0.10 0.06 -0.04 2.34 2.30 2weeB1 ILE 126 H 0.06 0.26 0.13 -0.55 8.25 8.15 2weeB1 ILE 126 HA -0.10 0.34 0.70 -0.75 4.18 4.37 2weeB1 ILE 126 HB -0.10 -0.06 -0.00 -0.04 1.89 1.68 2weeB1 ILE 126 HG12 -0.03 0.07 0.06 -0.04 1.49 1.54 2weeB1 ILE 126 HG13 -0.09 -0.13 -0.47 -0.04 1.21 0.48 2weeB1 ILE 126 HG23 -0.48 0.01 -0.06 -0.04 0.93 0.36 2weeB1 ILE 126 HD13 -0.18 -0.01 -0.10 -0.04 0.88 0.55 2weeB1 MET 127 H 0.00 0.49 0.29 -0.55 8.47 8.71 2weeB1 MET 127 HA -0.06 0.37 0.85 -0.75 4.52 4.92 2weeB1 MET 127 HB2 0.00 0.04 -0.14 -0.04 2.15 2.01 2weeB1 MET 127 HB3 0.09 -0.09 0.03 -0.04 2.03 2.02 2weeB1 MET 127 HG2 -0.00 0.02 -0.27 -0.04 2.63 2.34 2weeB1 MET 127 HG3 -0.04 0.03 -0.37 -0.04 2.56 2.13 2weeB1 MET 127 HE3 -0.07 -0.01 -0.31 -0.04 2.10 1.67 2weeB1 VAL 128 H -0.10 0.66 0.37 -0.55 8.24 8.63 2weeB1 VAL 128 HA 0.16 0.18 1.01 -0.75 4.13 4.73 2weeB1 VAL 128 HB 0.02 0.06 0.10 -0.04 2.12 2.26 2weeB1 VAL 128 HG13 -0.76 -0.03 -0.15 -0.04 0.97 -0.01 2weeB1 VAL 128 HG23 -0.15 0.02 -0.19 -0.04 0.95 0.59 2weeB1 CYS 129 H 0.26 0.50 0.30 -0.55 8.50 9.01 2weeB1 CYS 129 HA -0.06 0.16 0.95 -0.75 4.58 4.88 2weeB1 CYS 129 HB2 0.14 0.16 -0.03 -0.04 2.97 3.19 2weeB1 CYS 129 HB3 -0.52 -0.01 -0.08 -0.04 2.97 2.33 2weeB1 ARG 130 H -0.12 0.65 0.18 -0.55 8.46 8.61 2weeB1 ARG 130 HA 0.06 0.07 0.72 -0.75 4.34 4.44 2weeB1 ARG 130 HB2 -0.02 -0.04 -0.08 -0.04 1.90 1.73 2weeB1 ARG 130 HB3 -0.05 -0.05 -0.01 -0.04 1.80 1.65 2weeB1 ARG 130 HG2 -0.00 -0.06 -0.07 -0.04 1.67 1.49 2weeB1 ARG 130 HG3 0.01 0.07 -0.22 -0.04 1.67 1.50 2weeB1 ARG 130 HD2 0.04 0.01 -0.10 -0.04 3.22 3.14 2weeB1 ARG 130 HD3 0.07 0.06 -0.13 -0.04 3.22 3.18 2weeB1 TYR 131 H 0.28 0.59 0.21 -0.55 8.29 8.83 2weeB1 TYR 131 HA 0.05 0.36 0.84 -0.75 4.56 5.05 2weeB1 TYR 131 HB2 0.08 0.03 0.24 -0.04 3.06 3.37 2weeB1 TYR 131 HB3 0.05 0.13 0.98 -0.04 2.98 4.10 2weeB1 TYR 131 HD2 0.08 0.12 -0.26 -0.04 7.15 7.04 2weeB1 TYR 131 HE2 0.08 -0.02 -0.18 -0.04 6.85 6.69 2weeB1 ALA 132 H 0.21 0.70 0.23 -0.55 8.40 8.99 2weeB1 ALA 132 HA 0.08 0.06 0.37 -0.75 4.34 4.09 2weeB1 ALA 132 HB3 0.08 -0.03 0.10 -0.04 1.41 1.52 2weeB1 ASP 133 H 0.15 0.14 -0.37 -0.55 8.40 7.77 2weeB1 ASP 133 HA 0.08 0.19 0.80 -0.75 4.63 4.95 2weeB1 ASP 133 HB2 0.05 -0.03 0.10 -0.04 2.71 2.79 2weeB1 ASP 133 HB3 0.05 -0.04 -0.11 -0.04 2.70 2.56 2weeB1 GLY 134 H 0.17 0.30 -0.26 -0.55 8.43 8.10 2weeB1 GLY 134 HA2 0.15 0.02 0.18 -0.51 4.01 3.85 2weeB1 GLY 134 HA3 0.19 0.17 0.85 -0.51 4.01 4.71 2weeB1 VAL 135 H 0.30 0.09 0.17 -0.55 8.24 8.25 2weeB1 VAL 135 HA 0.26 0.30 0.77 -0.75 4.13 4.70 2weeB1 VAL 135 HB 0.20 -0.07 0.13 -0.04 2.12 2.34 2weeB1 VAL 135 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.87 2weeB1 VAL 135 HG23 0.01 0.00 -0.05 -0.04 0.95 0.87 2weeB1 GLY 136 H 0.44 0.76 0.41 -0.55 8.43 9.49 2weeB1 GLY 136 HA2 0.50 0.02 0.66 -0.51 4.01 4.68 2weeB1 GLY 136 HA3 0.37 0.07 0.30 -0.51 4.01 4.23 2weeB1 HIS 137 H 0.23 0.05 0.13 -0.55 8.41 8.27 2weeB1 HIS 137 HA -0.39 0.07 0.34 -0.75 4.63 3.90 2weeB1 HIS 137 HB2 -0.12 0.00 0.11 -0.04 3.26 3.21 2weeB1 HIS 137 HB3 -0.17 0.04 0.17 -0.04 3.20 3.20 2weeB1 HIS 137 HD2 -0.39 0.12 -0.10 -0.04 6.97 6.56 2weeB1 HIS 137 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 2weeB1 PRO 138 HA 0.10 0.11 0.52 -0.51 4.44 4.66 2weeB1 PRO 138 HB2 0.20 0.09 -0.08 -0.04 2.28 2.45 2weeB1 PRO 138 HB3 0.16 -0.03 0.03 -0.04 2.02 2.14 2weeB1 PRO 138 HG2 0.14 0.05 -0.06 -0.04 2.03 2.11 2weeB1 PRO 138 HG3 0.14 -0.01 -0.10 -0.04 2.03 2.02 2weeB1 PRO 138 HD2 0.19 0.14 0.22 -0.04 3.68 4.19 2weeB1 PRO 138 HD3 0.17 0.03 0.21 -0.04 3.65 4.03 2weeB1 PHE 139 H 0.16 0.42 0.37 -0.55 8.34 8.74 2weeB1 PHE 139 HA -0.05 0.36 1.11 -0.75 4.62 5.29 2weeB1 PHE 139 HB2 0.09 -0.14 0.10 -0.04 3.15 3.15 2weeB1 PHE 139 HB3 -0.52 0.11 0.08 -0.04 3.06 2.69 2weeB1 PHE 139 HD2 0.12 0.09 -0.03 -0.04 7.28 7.41 2weeB1 PHE 139 HE2 0.10 0.02 -0.27 -0.04 7.38 7.19 2weeB1 PHE 139 HZ 0.35 0.01 -0.17 -0.04 7.32 7.47 2weeB1 TRP 140 H 0.05 0.75 0.40 -0.55 7.97 8.62 2weeB1 TRP 140 HA 0.04 0.30 1.02 -0.75 4.62 5.23 2weeB1 TRP 140 HB2 0.03 0.04 -0.04 -0.04 3.23 3.22 2weeB1 TRP 140 HB3 -0.06 -0.05 0.08 -0.04 3.23 3.16 2weeB1 TRP 140 HD1 -0.10 -0.25 -0.53 -0.04 7.22 6.31 2weeB1 TRP 140 HE1 -0.02 0.38 -0.19 -0.04 10.20 10.33 2weeB1 TRP 140 HE3 0.11 -0.02 -0.34 -0.04 7.59 7.29 2weeB1 TRP 140 HZ2 0.01 0.09 -0.08 -0.04 7.44 7.43 2weeB1 TRP 140 HZ3 0.12 -0.04 -0.26 -0.04 7.13 6.90 2weeB1 TRP 140 HH2 0.06 -0.04 -0.24 -0.04 7.19 6.92 2weeB1 PHE 141 H -0.56 0.63 0.26 -0.55 8.34 8.11 2weeB1 PHE 141 HA -0.36 0.24 0.97 -0.75 4.62 4.71 2weeB1 PHE 141 HB2 -0.16 -0.08 0.08 -0.04 3.15 2.95 2weeB1 PHE 141 HB3 -0.11 0.04 -0.03 -0.04 3.06 2.92 2weeB1 PHE 141 HD2 -0.08 0.02 -0.08 -0.04 7.28 7.09 2weeB1 PHE 141 HE2 0.07 -0.03 -0.10 -0.04 7.38 7.29 2weeB1 PHE 141 HZ 0.02 -0.02 -0.09 -0.04 7.32 7.18 2weeB1 SER 142 H -0.22 0.78 0.30 -0.55 8.46 8.77 2weeB1 SER 142 HA -0.38 0.21 0.75 -0.75 4.49 4.31 2weeB1 SER 142 HB2 0.27 0.34 0.32 -0.04 3.95 4.85 2weeB1 SER 142 HB3 -0.00 -0.11 0.26 -0.04 3.93 4.03 2weeB1 ARG 143 H -0.37 0.86 0.33 -0.55 8.46 8.72 2weeB1 ARG 143 HA -2.55 0.02 0.36 -0.75 4.34 1.42 2weeB1 ARG 143 HB2 -0.56 0.13 -0.04 -0.04 1.90 1.39 2weeB1 ARG 143 HB3 -0.32 0.02 0.12 -0.04 1.80 1.58 2weeB1 ARG 143 HG2 -0.30 -0.09 -0.18 -0.04 1.67 1.06 2weeB1 ARG 143 HG3 -0.69 -0.07 0.04 -0.04 1.67 0.91 2weeB1 ARG 143 HD2 -0.12 0.02 0.02 -0.04 3.22 3.10 2weeB1 ARG 143 HD3 -0.08 -0.06 -0.01 -0.04 3.22 3.04 2weeB1 THR 144 H -0.19 0.15 -0.32 -0.55 8.28 7.37 2weeB1 THR 144 HA -0.10 0.00 0.35 -0.75 4.39 3.88 2weeB1 THR 144 HB -0.04 0.00 0.10 -0.04 4.32 4.34 2weeB1 THR 144 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 2weeB1 VAL 145 H -0.12 0.61 -0.41 -0.55 8.24 7.77 2weeB1 VAL 145 HA 0.01 0.19 0.93 -0.75 4.13 4.50 2weeB1 VAL 145 HB -0.13 -0.09 0.10 -0.04 2.12 1.96 2weeB1 VAL 145 HG13 -0.17 0.01 -0.13 -0.04 0.97 0.65 2weeB1 VAL 145 HG23 0.08 0.07 -0.06 -0.04 0.95 1.00 2weeB1 PHE 146 H -0.00 0.62 -0.21 -0.55 8.34 8.20 2weeB1 PHE 146 HA -0.13 0.01 0.25 -0.75 4.62 4.00 2weeB1 PHE 146 HB2 -0.05 0.15 0.12 -0.04 3.15 3.33 2weeB1 PHE 146 HB3 -0.06 -0.01 -0.08 -0.04 3.06 2.87 2weeB1 PHE 146 HD2 -0.09 -0.03 -0.13 -0.04 7.28 7.00 2weeB1 PHE 146 HE2 -0.12 0.10 -0.19 -0.04 7.38 7.13 2weeB1 PHE 146 HZ -0.12 -0.03 -0.31 -0.04 7.32 6.82 2weeB1 GLY 147 H 0.09 0.24 -0.19 -0.55 8.43 8.02 2weeB1 GLY 147 HA2 0.04 0.10 0.34 -0.51 4.01 3.98 2weeB1 GLY 147 HA3 0.04 0.11 0.24 -0.51 4.01 3.88 2weeB1 GLU 148 H 0.03 0.14 -0.32 -0.55 8.60 7.91 2weeB1 GLU 148 HA 0.02 0.00 0.31 -0.75 4.29 3.87 2weeB1 GLU 148 HB2 0.02 0.11 0.11 -0.04 2.09 2.29 2weeB1 GLU 148 HB3 0.04 0.00 -0.08 -0.04 1.99 1.91 2weeB1 GLU 148 HG2 0.07 -0.01 -0.00 -0.04 2.34 2.35 2weeB1 GLU 148 HG3 0.08 -0.00 0.01 -0.04 2.34 2.38 2weeB1 LEU 149 H -0.05 0.62 -0.16 -0.55 8.37 8.24 2weeB1 LEU 149 HA -0.14 -0.01 0.34 -0.75 4.35 3.78 2weeB1 LEU 149 HB2 -0.16 0.17 0.08 -0.04 1.64 1.69 2weeB1 LEU 149 HB3 -0.25 -0.12 -0.11 -0.04 1.64 1.13 2weeB1 LEU 149 HG -0.26 0.15 -0.04 -0.04 1.64 1.44 2weeB1 LEU 149 HD13 -0.50 -0.01 -0.15 -0.04 0.93 0.22 2weeB1 LEU 149 HD23 -0.68 -0.02 -0.07 -0.04 0.89 0.08 2weeB1 ALA 150 H -0.05 0.58 -0.26 -0.55 8.40 8.13 2weeB1 ALA 150 HA -0.07 -0.08 0.29 -0.75 4.34 3.72 2weeB1 ALA 150 HB3 -0.04 0.02 0.06 -0.04 1.41 1.42 2weeB1 ARG 151 H -0.02 0.33 -0.34 -0.55 8.46 7.88 2weeB1 ARG 151 HA 0.00 0.00 0.46 -0.75 4.34 4.04 2weeB1 ARG 151 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 2weeB1 ARG 151 HB3 0.02 0.00 0.04 -0.04 1.80 1.81 2weeB1 ARG 151 HG2 0.01 0.00 -0.03 -0.04 1.67 1.61 2weeB1 ARG 151 HG3 0.01 0.00 -0.03 -0.04 1.67 1.60 2weeB1 ARG 151 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 2weeB1 ARG 151 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.12 2weeB1 LEU 152 H -0.02 0.37 -0.40 -0.55 8.37 7.78 2weeB1 LEU 152 HA 0.04 -0.00 0.50 -0.75 4.35 4.12 2weeB1 LEU 152 HB2 -0.02 0.09 0.01 -0.04 1.64 1.68 2weeB1 LEU 152 HB3 0.03 -0.17 0.03 -0.04 1.64 1.48 2weeB1 LEU 152 HG -0.02 0.22 0.07 -0.04 1.64 1.87 2weeB1 LEU 152 HD13 -0.04 -0.05 -0.18 -0.04 0.93 0.62 2weeB1 LEU 152 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2weeB1 HIS 153 H 0.13 0.09 0.18 -0.55 8.41 8.27 2weeB1 HIS 153 HA -0.01 0.16 0.44 -0.75 4.63 4.46 2weeB1 HIS 153 HB2 0.00 0.06 0.15 -0.04 3.26 3.43 2weeB1 HIS 153 HB3 0.01 -0.09 0.09 -0.04 3.20 3.16 2weeB1 HIS 153 HD2 -0.00 0.05 0.06 -0.04 6.97 7.03 2weeB1 HIS 153 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.68 2weeB1 GLY 154 H 0.05 0.12 -0.15 -0.55 8.43 7.90 2weeB1 GLY 154 HA2 -0.09 0.11 0.35 -0.51 4.01 3.88 2weeB1 GLY 154 HA3 -0.03 0.13 0.16 -0.51 4.01 3.76 2weeB1 ASP 155 H -0.03 0.55 0.13 -0.55 8.40 8.51 2weeB1 ASP 155 HA 0.00 0.11 0.33 -0.75 4.63 4.32 2weeB1 ASP 155 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 2weeB1 ASP 155 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 2weeB1 LYS 156 H 0.03 0.08 -0.28 -0.55 8.42 7.71 2weeB1 LYS 156 HA 0.09 0.12 0.49 -0.75 4.32 4.26 2weeB1 LYS 156 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 2weeB1 LYS 156 HB3 0.06 0.09 0.06 -0.04 1.79 1.95 2weeB1 LYS 156 HG2 -0.00 0.08 0.05 -0.04 1.46 1.55 2weeB1 LYS 156 HG3 0.00 -0.10 0.02 -0.04 1.46 1.35 2weeB1 LYS 156 HD2 0.00 -0.17 0.07 -0.04 1.69 1.55 2weeB1 LYS 156 HD3 0.01 0.09 0.03 -0.04 1.68 1.77 2weeB1 LYS 156 HE2 -0.03 0.08 0.01 -0.04 2.99 3.01 2weeB1 LYS 156 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 2weeB1 GLY 157 H 0.07 0.54 -0.38 -0.55 8.43 8.12 2weeB1 GLY 157 HA2 0.12 0.09 0.46 -0.51 4.01 4.17 2weeB1 GLY 157 HA3 0.08 0.05 0.29 -0.51 4.01 3.92 2weeB1 VAL 158 H 0.16 0.29 -0.38 -0.55 8.24 7.76 2weeB1 VAL 158 HA 0.09 0.10 0.37 -0.75 4.13 3.93 2weeB1 VAL 158 HB 0.33 0.02 0.09 -0.04 2.12 2.52 2weeB1 VAL 158 HG13 0.45 0.01 -0.14 -0.04 0.97 1.25 2weeB1 VAL 158 HG23 0.03 -0.00 0.02 -0.04 0.95 0.96 2weeB1 TRP 159 H 0.45 0.14 -0.18 -0.55 7.97 7.84 2weeB1 TRP 159 HA 0.22 0.08 0.30 -0.75 4.62 4.47 2weeB1 TRP 159 HB2 0.17 -0.03 0.10 -0.04 3.23 3.42 2weeB1 TRP 159 HB3 0.08 0.01 0.10 -0.04 3.23 3.38 2weeB1 TRP 159 HD1 -0.06 -0.01 -0.11 -0.04 7.22 7.00 2weeB1 TRP 159 HE1 -0.12 0.03 -0.04 -0.04 10.20 10.03 2weeB1 TRP 159 HE3 0.40 -0.08 -0.04 -0.04 7.59 7.82 2weeB1 TRP 159 HZ2 0.10 0.01 0.01 -0.04 7.44 7.52 2weeB1 TRP 159 HZ3 0.42 -0.03 -0.15 -0.04 7.13 7.32 2weeB1 TRP 159 HH2 0.20 0.37 0.02 -0.04 7.19 7.75 2weeB1 LYS 160 H 0.26 0.12 -0.17 -0.55 8.42 8.07 2weeB1 LYS 160 HA -0.03 0.09 0.44 -0.75 4.32 4.07 2weeB1 LYS 160 HB2 0.10 0.01 0.06 -0.04 1.87 2.00 2weeB1 LYS 160 HB3 0.06 0.04 -0.05 -0.04 1.79 1.81 2weeB1 LYS 160 HG2 0.06 0.04 0.01 -0.04 1.46 1.53 2weeB1 LYS 160 HG3 0.16 -0.04 0.02 -0.04 1.46 1.56 2weeB1 LYS 160 HD2 0.07 -0.03 -0.00 -0.04 1.69 1.68 2weeB1 LYS 160 HD3 0.05 0.04 -0.02 -0.04 1.68 1.71 2weeB1 LYS 160 HE2 0.06 0.03 -0.01 -0.04 2.99 3.02 2weeB1 LYS 160 HE3 0.08 -0.03 -0.01 -0.04 2.99 2.99 2weeB1 LEU 161 H 0.10 0.34 -0.33 -0.55 8.37 7.93 2weeB1 LEU 161 HA 0.08 -0.01 0.34 -0.75 4.35 4.01 2weeB1 LEU 161 HB2 0.06 0.07 0.11 -0.04 1.64 1.83 2weeB1 LEU 161 HB3 0.07 0.14 0.10 -0.04 1.64 1.92 2weeB1 LEU 161 HG 0.11 -0.03 -0.00 -0.04 1.64 1.67 2weeB1 LEU 161 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 2weeB1 LEU 161 HD23 0.02 -0.00 -0.24 -0.04 0.89 0.63 2weeB1 VAL 162 H 0.01 0.43 -0.21 -0.55 8.24 7.91 2weeB1 VAL 162 HA -0.11 0.00 0.46 -0.75 4.13 3.72 2weeB1 VAL 162 HB -0.33 0.20 0.11 -0.04 2.12 2.06 2weeB1 VAL 162 HG13 -0.69 -0.01 -0.15 -0.04 0.97 0.08 2weeB1 VAL 162 HG23 -0.45 -0.00 -0.04 -0.04 0.95 0.42 2weeB1 HIS 163 H 0.08 0.35 -0.35 -0.55 8.41 7.94 2weeB1 HIS 163 HA -0.13 0.13 0.51 -0.75 4.63 4.38 2weeB1 HIS 163 HB2 -0.14 0.04 0.12 -0.04 3.26 3.24 2weeB1 HIS 163 HB3 -0.11 -0.03 0.16 -0.04 3.20 3.18 2weeB1 HIS 163 HD2 -0.16 -0.00 -0.01 -0.04 6.97 6.76 2weeB1 HIS 163 HE1 -1.84 -0.05 -0.03 -0.04 7.75 5.78 2weeB1 SER 164 H 0.03 0.32 -0.36 -0.55 8.46 7.90 2weeB1 SER 164 HA 0.02 0.13 0.37 -0.75 4.49 4.25 2weeB1 SER 164 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 2weeB1 SER 164 HB3 0.04 0.04 0.05 -0.04 3.93 4.02 2weeB1 GLY 165 H -0.02 0.20 -0.12 -0.55 8.43 7.94 2weeB1 GLY 165 HA2 -0.04 0.08 0.32 -0.51 4.01 3.86 2weeB1 GLY 165 HA3 -0.03 0.14 0.46 -0.51 4.01 4.06 2weeB1 ARG 166 H -0.10 0.05 -0.44 -0.55 8.46 7.41 2weeB1 ARG 166 HA -0.14 0.18 0.65 -0.75 4.34 4.27 2weeB1 ARG 166 HB2 -0.27 -0.01 0.10 -0.04 1.90 1.68 2weeB1 ARG 166 HB3 -0.14 0.04 0.01 -0.04 1.80 1.67 2weeB1 ARG 166 HG2 -0.20 -0.06 -0.05 -0.04 1.67 1.32 2weeB1 ARG 166 HG3 -1.13 0.01 -0.25 -0.04 1.67 0.26 2weeB1 ARG 166 HD2 -0.12 -0.03 -0.04 -0.04 3.22 2.99 2weeB1 ARG 166 HD3 -0.08 0.03 -0.03 -0.04 3.22 3.10 2weeB1 HIS 167 H -0.08 0.04 -0.19 -0.55 8.41 7.64 2weeB1 HIS 167 HA -0.01 0.25 0.79 -0.75 4.63 4.90 2weeB1 HIS 167 HB2 -0.03 0.01 -0.01 -0.04 3.26 3.19 2weeB1 HIS 167 HB3 -0.00 0.00 -0.07 -0.04 3.20 3.08 2weeB1 HIS 167 HD2 0.01 0.13 -0.05 -0.04 6.97 7.01 2weeB1 HIS 167 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.63 2weeB1 PRO 168 HA -0.01 0.14 0.60 -0.51 4.44 4.66 2weeB1 PRO 168 HB2 0.00 0.04 0.17 -0.04 2.28 2.46 2weeB1 PRO 168 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2weeB1 PRO 168 HG2 0.04 -0.09 0.19 -0.04 2.03 2.13 2weeB1 PRO 168 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 2weeB1 PRO 168 HD2 0.13 0.04 0.17 -0.04 3.68 3.97 2weeB1 PRO 168 HD3 0.04 0.20 0.09 -0.04 3.65 3.95 2weeB1 VAL 169 H -0.03 0.34 0.13 -0.55 8.24 8.13 2weeB1 VAL 169 HA -0.06 0.05 0.43 -0.75 4.13 3.80 2weeB1 VAL 169 HB -0.14 -0.01 0.15 -0.04 2.12 2.08 2weeB1 VAL 169 HG13 -0.22 -0.02 -0.22 -0.04 0.97 0.47 2weeB1 VAL 169 HG23 -0.11 0.06 0.06 -0.04 0.95 0.92 2weeB1 ARG 170 H -0.05 0.64 0.48 -0.55 8.46 8.97 2weeB1 ARG 170 HA -0.05 0.16 0.88 -0.75 4.34 4.57 2weeB1 ARG 170 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 2weeB1 ARG 170 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.79 2weeB1 ARG 170 HG2 -0.02 0.10 0.14 -0.04 1.67 1.84 2weeB1 ARG 170 HG3 -0.03 0.02 0.03 -0.04 1.67 1.65 2weeB1 ARG 170 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 2weeB1 ARG 170 HD3 -0.03 0.06 -0.27 -0.04 3.22 2.93 2weeB1 GLU 171 H -0.05 0.22 0.18 -0.55 8.60 8.40 2weeB1 GLU 171 HA -0.06 0.34 0.98 -0.75 4.29 4.79 2weeB1 GLU 171 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.03 2weeB1 GLU 171 HB3 -0.05 -0.00 -0.12 -0.04 1.99 1.78 2weeB1 GLU 171 HG2 -0.08 0.04 -0.24 -0.04 2.34 2.01 2weeB1 GLU 171 HG3 -0.08 0.01 -0.32 -0.04 2.34 1.91 2weeB1 LEU 172 H -0.05 0.70 0.34 -0.55 8.37 8.82 2weeB1 LEU 172 HA -0.06 0.12 0.86 -0.75 4.35 4.53 2weeB1 LEU 172 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.49 2weeB1 LEU 172 HB3 -0.05 -0.02 0.07 -0.04 1.64 1.60 2weeB1 LEU 172 HG -0.06 0.13 -0.25 -0.04 1.64 1.42 2weeB1 LEU 172 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2weeB1 LEU 172 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.68 2weeB1 ALA 173 H -0.05 0.15 0.07 -0.55 8.40 8.02 2weeB1 ALA 173 HA -0.08 0.20 0.68 -0.75 4.34 4.38 2weeB1 ALA 173 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.39 2weeB1 VAL 174 H -0.17 0.69 0.31 -0.55 8.24 8.52 2weeB1 VAL 174 HA -0.08 0.06 0.81 -0.75 4.13 4.16 2weeB1 VAL 174 HB -0.80 0.02 -0.07 -0.04 2.12 1.23 2weeB1 VAL 174 HG13 0.02 0.04 -0.04 -0.04 0.97 0.95 2weeB1 VAL 174 HG23 -0.20 0.03 -0.22 -0.04 0.95 0.52 2weeB1 ASP 175 H 0.01 0.07 0.11 -0.55 8.40 8.04 2weeB1 ASP 175 HA 0.05 0.08 0.52 -0.75 4.63 4.52 2weeB1 ASP 175 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 2weeB1 ASP 175 HB3 0.04 -0.00 0.03 -0.04 2.70 2.73 2weeB1 GLY 176 H 0.08 0.07 0.13 -0.55 8.43 8.16 2weeB1 GLY 176 HA2 0.07 0.05 0.24 -0.51 4.01 3.86 2weeB1 GLY 176 HA3 0.10 0.17 0.34 -0.51 4.01 4.11 2weeB1 VAL 178 HA -1.23 0.02 0.13 -0.75 4.13 2.28 2weeB1 VAL 178 HB -0.10 -0.06 -0.05 -0.04 2.12 1.86 2weeB1 VAL 178 HG13 -0.09 0.04 -0.13 -0.04 0.97 0.75 2weeB1 VAL 178 HG23 0.08 -0.02 -0.26 -0.04 0.95 0.70 2weeB1 PRO 179 HA -0.12 0.03 0.45 -0.51 4.44 4.29 2weeB1 PRO 179 HB2 -0.08 -0.00 -0.06 -0.04 2.28 2.09 2weeB1 PRO 179 HB3 -0.07 -0.01 -0.05 -0.04 2.02 1.85 2weeB1 PRO 179 HG2 -0.08 -0.09 0.03 -0.04 2.03 1.85 2weeB1 PRO 179 HG3 -0.02 0.08 -0.00 -0.04 2.03 2.05 2weeB1 PRO 179 HD2 -0.54 0.06 0.12 -0.04 3.68 3.28 2weeB1 PRO 179 HD3 -0.69 0.16 0.02 -0.04 3.65 3.10 2weeB1 LEU 180 H -0.08 0.08 0.15 -0.55 8.37 7.98 2weeB1 LEU 180 HA -0.07 0.07 0.51 -0.75 4.35 4.10 2weeB1 LEU 180 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 2weeB1 LEU 180 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.49 2weeB1 LEU 180 HG -0.05 0.05 0.06 -0.04 1.64 1.66 2weeB1 LEU 180 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.75 2weeB1 LEU 180 HD23 -0.03 0.00 0.00 -0.04 0.89 0.82 2weeB1 ASP 181 H -0.08 0.14 0.17 -0.55 8.40 8.09 2weeB1 ASP 181 HA -0.11 0.18 0.69 -0.75 4.63 4.64 2weeB1 ASP 181 HB2 -0.11 0.12 0.09 -0.04 2.71 2.77 2weeB1 ASP 181 HB3 -0.10 -0.09 0.13 -0.04 2.70 2.60 2weeB1 VAL 182 H -0.10 0.34 0.09 -0.55 8.24 8.03 2weeB1 VAL 182 HA -0.05 0.06 0.62 -0.75 4.13 4.01 2weeB1 VAL 182 HB -0.11 -0.07 0.19 -0.04 2.12 2.10 2weeB1 VAL 182 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 2weeB1 VAL 182 HG23 -0.05 0.11 -0.05 -0.04 0.95 0.92 2weeB1 ASP 183 H -0.09 0.26 0.14 -0.55 8.40 8.17 2weeB1 ASP 183 HA -0.15 0.19 0.90 -0.75 4.63 4.81 2weeB1 ASP 183 HB2 -0.10 0.04 -0.05 -0.04 2.71 2.56 2weeB1 ASP 183 HB3 -0.09 0.00 0.01 -0.04 2.70 2.58 2weeB1 THR 184 H -0.08 0.01 0.18 -0.55 8.28 7.84 2weeB1 THR 184 HA -0.18 0.31 0.80 -0.75 4.39 4.56 2weeB1 THR 184 HB 0.03 -0.06 0.22 -0.04 4.32 4.48 2weeB1 THR 184 HG23 -0.03 0.05 0.01 -0.04 1.22 1.21 2weeB1 TRP 185 H 0.07 0.29 0.17 -0.55 7.97 7.95 2weeB1 TRP 185 HA 0.09 0.14 0.62 -0.75 4.62 4.71 2weeB1 TRP 185 HB2 0.03 -0.00 0.17 -0.04 3.23 3.38 2weeB1 TRP 185 HB3 0.06 0.05 0.06 -0.04 3.23 3.35 2weeB1 TRP 185 HD1 0.00 0.02 0.14 -0.04 7.22 7.34 2weeB1 TRP 185 HE1 -0.01 0.23 0.16 -0.04 10.20 10.54 2weeB1 TRP 185 HE3 0.19 -0.08 0.06 -0.04 7.59 7.72 2weeB1 TRP 185 HZ2 -0.04 0.13 -0.04 -0.04 7.44 7.45 2weeB1 TRP 185 HZ3 -0.17 0.02 -0.02 -0.04 7.13 6.92 2weeB1 TRP 185 HH2 -0.09 0.01 -0.07 -0.04 7.19 6.99 2weeB1 ASP 186 H 0.17 0.10 -0.04 -0.55 8.40 8.09 2weeB1 ASP 186 HA 0.11 0.14 0.49 -0.75 4.63 4.61 2weeB1 ASP 186 HB2 0.07 0.07 0.11 -0.04 2.71 2.92 2weeB1 ASP 186 HB3 0.05 -0.09 0.09 -0.04 2.70 2.72 2weeB1 ASP 187 H 0.04 -0.02 -0.22 -0.55 8.40 7.66 2weeB1 ASP 187 HA 0.02 0.10 0.39 -0.75 4.63 4.38 2weeB1 ASP 187 HB2 -0.02 0.04 0.18 -0.04 2.71 2.88 2weeB1 ASP 187 HB3 -0.02 0.21 0.10 -0.04 2.70 2.95 2weeB1 TYR 188 H 0.19 0.27 -0.39 -0.55 8.29 7.81 2weeB1 TYR 188 HA 0.01 0.05 0.40 -0.75 4.56 4.26 2weeB1 TYR 188 HB2 -0.02 -0.01 0.07 -0.04 3.06 3.06 2weeB1 TYR 188 HB3 0.25 0.10 0.17 -0.04 2.98 3.46 2weeB1 TYR 188 HD2 0.25 -0.03 0.00 -0.04 7.15 7.33 2weeB1 TYR 188 HE2 0.16 0.07 -0.04 -0.04 6.85 7.00 2weeB1 ARG 189 H 0.17 0.57 -0.03 -0.55 8.46 8.61 2weeB1 ARG 189 HA -0.11 0.03 0.43 -0.75 4.34 3.94 2weeB1 ARG 189 HB2 0.08 0.01 0.13 -0.04 1.90 2.07 2weeB1 ARG 189 HB3 0.05 0.07 0.17 -0.04 1.80 2.05 2weeB1 ARG 189 HG2 -0.00 0.01 -0.17 -0.04 1.67 1.47 2weeB1 ARG 189 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2weeB1 ARG 189 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 2weeB1 ARG 189 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2weeB1 ARG 190 H 0.02 0.51 -0.18 -0.55 8.46 8.25 2weeB1 ARG 190 HA -0.01 0.02 0.33 -0.75 4.34 3.93 2weeB1 ARG 190 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 2weeB1 ARG 190 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 2weeB1 ARG 190 HG2 0.00 -0.01 0.00 -0.04 1.67 1.63 2weeB1 ARG 190 HG3 0.02 0.13 0.03 -0.04 1.67 1.80 2weeB1 ARG 190 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.07 2weeB1 ARG 190 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.08 2weeB1 LEU 191 H -0.02 0.50 -0.17 -0.55 8.37 8.13 2weeB1 LEU 191 HA -0.01 -0.00 0.45 -0.75 4.35 4.03 2weeB1 LEU 191 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 2weeB1 LEU 191 HB3 -0.05 0.16 0.20 -0.04 1.64 1.91 2weeB1 LEU 191 HG -0.02 0.03 -0.23 -0.04 1.64 1.38 2weeB1 LEU 191 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 2weeB1 LEU 191 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 2weeB1 LEU 192 H -0.16 0.57 -0.05 -0.55 8.37 8.18 2weeB1 LEU 192 HA 0.01 -0.03 0.39 -0.75 4.35 3.97 2weeB1 LEU 192 HB2 -0.18 0.11 0.19 -0.04 1.64 1.71 2weeB1 LEU 192 HB3 -0.11 -0.05 0.00 -0.04 1.64 1.45 2weeB1 LEU 192 HG -0.76 0.12 0.06 -0.04 1.64 1.03 2weeB1 LEU 192 HD13 -0.37 -0.03 -0.04 -0.04 0.93 0.45 2weeB1 LEU 192 HD23 -0.04 0.01 0.01 -0.04 0.89 0.82 2weeB1 GLU 193 H -0.04 0.56 -0.18 -0.55 8.60 8.40 2weeB1 GLU 193 HA -0.02 0.04 0.44 -0.75 4.29 3.99 2weeB1 GLU 193 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2weeB1 GLU 193 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 2weeB1 GLU 193 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.25 2weeB1 GLU 193 HG3 -0.03 0.06 0.01 -0.04 2.34 2.33 2weeB1 SER 194 H 0.01 0.41 -0.46 -0.55 8.46 7.88 2weeB1 SER 194 HA 0.01 0.06 0.49 -0.75 4.49 4.30 2weeB1 SER 194 HB2 0.02 -0.10 0.07 -0.04 3.95 3.90 2weeB1 SER 194 HB3 0.01 0.10 0.09 -0.04 3.93 4.09