============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 6 0.900 -9.176 6.606 4.229 -99.200 -91.000 HIS 8 0.900 -4.629 7.106 -1.765 -99.200 -91.000 HIS 22 0.900 4.690 -1.020 -10.355 -99.200 -91.000 TYR 38 0.840 0.168 -2.748 15.838 -99.200 -91.000 PHE 39 1.000 -1.293 -2.943 11.764 -99.200 -91.000 PHE 74 1.000 5.905 10.843 -0.453 -99.200 -91.000 PHE 75 1.000 10.823 5.482 2.450 -99.200 -91.000 TYR 77 0.840 3.576 4.069 -5.827 -99.200 -91.000 TYR 86 0.840 1.420 10.392 -4.203 -99.200 -91.000 TRP 92 1.040 -2.801 2.949 -11.389 -99.200 -91.000 TRP6 92 1.020 -0.637 3.212 -10.477 -99.200 -91.000 PHE 98 1.000 -15.167 1.389 -12.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1wA4 GLY 12 HA2 0.02 0.03 0.19 -0.51 4.01 3.74 2b1wA4 GLY 12 HA3 0.02 -0.08 0.16 -0.51 4.01 3.60 2b1wA4 ALA 13 H -0.02 0.16 0.02 -0.55 8.40 8.02 2b1wA4 ALA 13 HA -0.02 -0.20 0.30 -0.75 4.34 3.67 2b1wA4 ALA 13 HB3 -0.13 0.08 0.10 -0.04 1.41 1.42 2b1wA4 MET 14 H 0.01 0.10 0.06 -0.55 8.47 8.09 2b1wA4 MET 14 HA 0.00 0.19 0.43 -0.75 4.52 4.39 2b1wA4 MET 14 HB2 0.01 -0.27 0.16 -0.04 2.15 2.01 2b1wA4 MET 14 HB3 0.00 0.05 0.01 -0.04 2.03 2.05 2b1wA4 MET 14 HG2 0.01 0.14 -0.04 -0.04 2.63 2.69 2b1wA4 MET 14 HG3 0.00 0.11 0.08 -0.04 2.56 2.72 2b1wA4 MET 14 HE3 -0.03 0.09 0.03 -0.04 2.10 2.15 2b1wA4 GLU 15 H 0.01 -0.08 0.07 -0.55 8.60 8.06 2b1wA4 GLU 15 HA 0.01 0.30 0.88 -0.75 4.29 4.73 2b1wA4 GLU 15 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 2b1wA4 GLU 15 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 2b1wA4 GLU 15 HG2 0.01 -0.14 0.09 -0.04 2.34 2.26 2b1wA4 GLU 15 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 2b1wA4 SER 16 H 0.03 -0.19 -0.05 -0.55 8.46 7.71 2b1wA4 SER 16 HA 0.08 0.29 0.75 -0.75 4.49 4.86 2b1wA4 SER 16 HB2 0.06 -0.23 0.20 -0.04 3.95 3.93 2b1wA4 SER 16 HB3 0.10 0.08 0.15 -0.04 3.93 4.23 2b1wA4 HIS 17 H 0.12 0.14 0.19 -0.55 8.41 8.32 2b1wA4 HIS 17 HA 0.03 0.31 0.90 -0.75 4.63 5.11 2b1wA4 HIS 17 HB2 -0.01 -0.07 -0.01 -0.04 3.26 3.12 2b1wA4 HIS 17 HB3 0.02 -0.11 -0.01 -0.04 3.20 3.05 2b1wA4 HIS 17 HD2 -0.01 -0.08 -0.32 -0.04 6.97 6.51 2b1wA4 HIS 17 HE1 -0.01 -0.04 0.05 -0.04 7.75 7.70 2b1wA4 PRO 18 HA 0.06 0.34 0.12 -0.51 4.44 4.45 2b1wA4 PRO 18 HB2 0.05 0.05 -0.10 -0.04 2.28 2.24 2b1wA4 PRO 18 HB3 0.04 0.06 -0.09 -0.04 2.02 1.99 2b1wA4 PRO 18 HG2 0.32 -0.01 0.04 -0.04 2.03 2.34 2b1wA4 PRO 18 HG3 0.08 0.12 0.02 -0.04 2.03 2.21 2b1wA4 PRO 18 HD2 0.14 0.13 0.19 -0.04 3.68 4.09 2b1wA4 PRO 18 HD3 -0.02 0.19 0.09 -0.04 3.65 3.86 2b1wA4 HIS 19 H 0.40 0.12 -0.27 -0.55 8.41 8.11 2b1wA4 HIS 19 HA 0.07 0.16 0.47 -0.75 4.63 4.57 2b1wA4 HIS 19 HB2 0.04 -0.07 -0.01 -0.04 3.26 3.18 2b1wA4 HIS 19 HB3 0.05 0.05 -0.02 -0.04 3.20 3.24 2b1wA4 HIS 19 HD2 0.07 -0.08 -0.01 -0.04 6.97 6.91 2b1wA4 HIS 19 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 2b1wA4 ILE 20 H 0.15 0.13 -0.18 -0.55 8.25 7.79 2b1wA4 ILE 20 HA 0.03 0.02 0.26 -0.75 4.18 3.74 2b1wA4 ILE 20 HB 0.04 0.07 0.07 -0.04 1.89 2.02 2b1wA4 ILE 20 HG12 -0.02 -0.08 -0.09 -0.04 1.49 1.26 2b1wA4 ILE 20 HG13 0.08 -0.08 0.02 -0.04 1.21 1.19 2b1wA4 ILE 20 HG23 -0.03 -0.06 -0.07 -0.04 0.93 0.74 2b1wA4 ILE 20 HD13 -0.00 -0.06 -0.03 -0.04 0.88 0.74 2b1wA4 GLN 21 H 0.06 0.31 -0.28 -0.55 8.47 8.01 2b1wA4 GLN 21 HA -0.00 0.04 0.42 -0.75 4.36 4.07 2b1wA4 GLN 21 HB2 0.02 0.10 0.09 -0.04 2.15 2.33 2b1wA4 GLN 21 HB3 -0.01 0.09 -0.06 -0.04 2.02 2.01 2b1wA4 GLN 21 HG2 0.00 0.11 0.05 -0.04 2.40 2.53 2b1wA4 GLN 21 HG3 0.00 0.00 0.04 -0.04 2.39 2.39 2b1wA4 GLN 21 HE21 0.01 0.08 -0.12 -0.04 6.97 6.90 2b1wA4 GLN 21 HE22 0.03 -0.16 0.06 -0.04 7.69 7.58 2b1wA4 LEU 22 H 0.04 0.37 -0.24 -0.55 8.37 7.99 2b1wA4 LEU 22 HA -0.03 0.07 0.33 -0.75 4.35 3.97 2b1wA4 LEU 22 HB2 0.06 -0.01 -0.16 -0.04 1.64 1.49 2b1wA4 LEU 22 HB3 0.04 0.19 0.18 -0.04 1.64 2.00 2b1wA4 LEU 22 HG 0.09 0.08 0.11 -0.04 1.64 1.87 2b1wA4 LEU 22 HD13 0.15 -0.03 -0.26 -0.04 0.93 0.74 2b1wA4 LEU 22 HD23 0.08 -0.04 0.07 -0.04 0.89 0.96 2b1wA4 LEU 23 H 0.03 0.63 -0.10 -0.55 8.37 8.38 2b1wA4 LEU 23 HA -0.03 0.03 0.20 -0.75 4.35 3.79 2b1wA4 LEU 23 HB2 0.02 0.10 0.08 -0.04 1.64 1.79 2b1wA4 LEU 23 HB3 -0.01 -0.04 -0.12 -0.04 1.64 1.43 2b1wA4 LEU 23 HG 0.05 -0.01 -0.03 -0.04 1.64 1.61 2b1wA4 LEU 23 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 2b1wA4 LEU 23 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 2b1wA4 LYS 24 H -0.02 0.40 -0.27 -0.55 8.42 7.98 2b1wA4 LYS 24 HA -0.04 -0.01 0.43 -0.75 4.32 3.94 2b1wA4 LYS 24 HB2 -0.03 -0.05 0.09 -0.04 1.87 1.84 2b1wA4 LYS 24 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.83 2b1wA4 LYS 24 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.36 2b1wA4 LYS 24 HG3 -0.02 0.30 0.16 -0.04 1.46 1.85 2b1wA4 LYS 24 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2b1wA4 LYS 24 HD3 -0.04 0.08 -0.44 -0.04 1.68 1.24 2b1wA4 LYS 24 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 2b1wA4 LYS 24 HE3 -0.03 -0.07 -0.10 -0.04 2.99 2.75 2b1wA4 SER 25 H -0.06 0.40 -0.31 -0.55 8.46 7.94 2b1wA4 SER 25 HA -0.06 0.03 0.45 -0.75 4.49 4.15 2b1wA4 SER 25 HB2 -0.09 0.12 0.14 -0.04 3.95 4.07 2b1wA4 SER 25 HB3 -0.08 -0.05 0.07 -0.04 3.93 3.83 2b1wA4 ASN 26 H -0.13 0.47 -0.27 -0.55 8.53 8.05 2b1wA4 ASN 26 HA -0.15 0.16 0.85 -0.75 4.76 4.87 2b1wA4 ASN 26 HB2 -0.31 -0.13 0.17 -0.04 2.88 2.57 2b1wA4 ASN 26 HB3 -0.27 0.06 0.01 -0.04 2.79 2.55 2b1wA4 ASN 26 HD21 -0.62 -0.03 -0.10 -0.04 7.03 6.23 2b1wA4 ASN 26 HD22 -0.63 -0.01 -0.05 -0.04 7.74 7.01 2b1wA4 ARG 27 H -0.09 0.43 -0.47 -0.55 8.46 7.77 2b1wA4 ARG 27 HA -0.08 0.18 0.35 -0.75 4.34 4.04 2b1wA4 ARG 27 HB2 -0.05 -0.16 -0.03 -0.04 1.90 1.62 2b1wA4 ARG 27 HB3 -0.05 0.09 0.17 -0.04 1.80 1.97 2b1wA4 ARG 27 HG2 -0.06 0.16 0.10 -0.04 1.67 1.83 2b1wA4 ARG 27 HG3 -0.05 -0.11 0.04 -0.04 1.67 1.50 2b1wA4 ARG 27 HD2 -0.03 -0.10 -0.20 -0.04 3.22 2.85 2b1wA4 ARG 27 HD3 -0.04 0.17 0.05 -0.04 3.22 3.35 2b1wA4 GLU 28 H -0.08 0.22 -0.05 -0.55 8.60 8.15 2b1wA4 GLU 28 HA -0.07 0.03 0.36 -0.75 4.29 3.86 2b1wA4 GLU 28 HB2 -0.07 0.06 -0.04 -0.04 2.09 1.99 2b1wA4 GLU 28 HB3 -0.05 0.03 0.08 -0.04 1.99 2.01 2b1wA4 GLU 28 HG2 -0.07 -0.01 0.09 -0.04 2.34 2.31 2b1wA4 GLU 28 HG3 -0.09 -0.02 -0.01 -0.04 2.34 2.19 2b1wA4 LEU 29 H -0.16 0.10 -0.55 -0.55 8.37 7.21 2b1wA4 LEU 29 HA -0.24 0.07 0.37 -0.75 4.35 3.80 2b1wA4 LEU 29 HB2 -0.21 -0.02 0.05 -0.04 1.64 1.41 2b1wA4 LEU 29 HB3 -0.31 0.23 0.09 -0.04 1.64 1.61 2b1wA4 LEU 29 HG -0.81 -0.01 -0.21 -0.04 1.64 0.57 2b1wA4 LEU 29 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.77 2b1wA4 LEU 29 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.62 2b1wA4 LEU 30 H -0.23 0.53 -0.09 -0.55 8.37 8.03 2b1wA4 LEU 30 HA -0.19 0.05 0.43 -0.75 4.35 3.89 2b1wA4 LEU 30 HB2 -0.05 0.18 0.16 -0.04 1.64 1.88 2b1wA4 LEU 30 HB3 0.08 -0.11 -0.02 -0.04 1.64 1.55 2b1wA4 LEU 30 HG 0.40 -0.05 0.01 -0.04 1.64 1.95 2b1wA4 LEU 30 HD13 -0.24 0.08 -0.03 -0.04 0.93 0.70 2b1wA4 LEU 30 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 2b1wA4 VAL 31 H -0.09 0.45 -0.26 -0.55 8.24 7.78 2b1wA4 VAL 31 HA 0.00 -0.09 0.30 -0.75 4.13 3.59 2b1wA4 VAL 31 HB -0.05 0.17 0.13 -0.04 2.12 2.33 2b1wA4 VAL 31 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 2b1wA4 VAL 31 HG23 -0.03 0.09 -0.01 -0.04 0.95 0.95 2b1wA4 THR 32 H -0.08 0.42 -0.19 -0.55 8.28 7.88 2b1wA4 THR 32 HA 0.00 0.06 0.32 -0.75 4.39 4.03 2b1wA4 THR 32 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 2b1wA4 THR 32 HG23 -0.08 0.04 0.00 -0.04 1.22 1.14 2b1wA4 HIS 33 H -0.02 0.22 -0.50 -0.55 8.41 7.57 2b1wA4 HIS 33 HA 0.01 0.01 0.24 -0.75 4.63 4.14 2b1wA4 HIS 33 HB2 0.06 0.23 0.17 -0.04 3.26 3.69 2b1wA4 HIS 33 HB3 0.07 -0.07 -0.04 -0.04 3.20 3.11 2b1wA4 HIS 33 HD2 0.00 -0.01 0.01 -0.04 6.97 6.93 2b1wA4 HIS 33 HE1 -0.20 -0.02 -0.11 -0.04 7.75 7.38 2b1wA4 ILE 34 H 0.12 0.05 -0.40 -0.55 8.25 7.48 2b1wA4 ILE 34 HA 0.05 0.22 0.59 -0.75 4.18 4.29 2b1wA4 ILE 34 HB 0.05 0.19 -0.03 -0.04 1.89 2.06 2b1wA4 ILE 34 HG12 0.01 -0.03 -0.14 -0.04 1.49 1.29 2b1wA4 ILE 34 HG13 0.02 -0.08 -0.26 -0.04 1.21 0.86 2b1wA4 ILE 34 HG23 0.09 -0.10 0.03 -0.04 0.93 0.90 2b1wA4 ILE 34 HD13 0.01 0.03 0.06 -0.04 0.88 0.93 2b1wA4 ARG 35 H 0.07 -0.17 0.21 -0.55 8.46 8.01 2b1wA4 ARG 35 HA 0.03 0.28 0.83 -0.75 4.34 4.73 2b1wA4 ARG 35 HB2 0.04 -0.09 -0.02 -0.04 1.90 1.78 2b1wA4 ARG 35 HB3 0.03 -0.09 0.06 -0.04 1.80 1.76 2b1wA4 ARG 35 HG2 0.02 0.27 -0.52 -0.04 1.67 1.41 2b1wA4 ARG 35 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.53 2b1wA4 ARG 35 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 2b1wA4 ARG 35 HD3 0.02 -0.10 0.05 -0.04 3.22 3.15 2b1wA4 ASN 36 H 0.06 -0.07 0.19 -0.55 8.53 8.18 2b1wA4 ASN 36 HA 0.05 0.07 0.41 -0.75 4.76 4.54 2b1wA4 ASN 36 HB2 0.02 0.09 0.07 -0.04 2.88 3.02 2b1wA4 ASN 36 HB3 0.02 0.32 0.18 -0.04 2.79 3.27 2b1wA4 ASN 36 HD21 0.02 0.09 -0.07 -0.04 7.03 7.03 2b1wA4 ASN 36 HD22 0.01 -0.06 -0.14 -0.04 7.74 7.51 2b1wA4 THR 37 H 0.04 0.78 -0.43 -0.55 8.28 8.11 2b1wA4 THR 37 HA 0.03 0.02 0.25 -0.75 4.39 3.94 2b1wA4 THR 37 HB 0.05 0.00 -0.02 -0.04 4.32 4.31 2b1wA4 THR 37 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.20 2b1wA4 GLN 38 H 0.08 0.09 -0.52 -0.55 8.47 7.57 2b1wA4 GLN 38 HA 0.21 0.06 0.26 -0.75 4.36 4.14 2b1wA4 GLN 38 HB2 0.11 -0.02 -0.03 -0.04 2.15 2.18 2b1wA4 GLN 38 HB3 0.37 0.05 -0.14 -0.04 2.02 2.26 2b1wA4 GLN 38 HG2 0.07 -0.07 -0.04 -0.04 2.40 2.31 2b1wA4 GLN 38 HG3 -0.00 0.10 -0.02 -0.04 2.39 2.42 2b1wA4 GLN 38 HE21 0.06 0.02 -0.06 -0.04 6.97 6.95 2b1wA4 GLN 38 HE22 0.09 0.03 -0.06 -0.04 7.69 7.72 2b1wA4 CYS 39 H 0.08 0.59 -0.18 -0.55 8.50 8.44 2b1wA4 CYS 39 HA 0.09 0.13 0.48 -0.75 4.58 4.52 2b1wA4 CYS 39 HB2 -0.01 -0.10 0.04 -0.04 2.97 2.86 2b1wA4 CYS 39 HB3 0.01 0.00 0.16 -0.04 2.97 3.11 2b1wA4 LEU 40 H 0.02 0.27 -0.09 -0.55 8.37 8.03 2b1wA4 LEU 40 HA -0.02 0.08 0.34 -0.75 4.35 4.00 2b1wA4 LEU 40 HB2 0.00 -0.01 -0.07 -0.04 1.64 1.53 2b1wA4 LEU 40 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 2b1wA4 LEU 40 HG 0.02 0.01 0.05 -0.04 1.64 1.69 2b1wA4 LEU 40 HD13 0.02 -0.03 0.02 -0.04 0.93 0.89 2b1wA4 LEU 40 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 2b1wA4 VAL 41 H 0.01 0.43 -0.19 -0.55 8.24 7.94 2b1wA4 VAL 41 HA -0.02 -0.00 0.43 -0.75 4.13 3.78 2b1wA4 VAL 41 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 2b1wA4 VAL 41 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 2b1wA4 VAL 41 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 2b1wA4 ASP 42 H -0.12 0.46 -0.19 -0.55 8.40 8.00 2b1wA4 ASP 42 HA -0.25 0.08 0.47 -0.75 4.63 4.17 2b1wA4 ASP 42 HB2 -0.64 0.09 0.11 -0.04 2.71 2.24 2b1wA4 ASP 42 HB3 -0.12 0.07 -0.09 -0.04 2.70 2.52 2b1wA4 ASN 43 H -0.06 0.29 -0.49 -0.55 8.53 7.73 2b1wA4 ASN 43 HA -0.05 0.01 0.46 -0.75 4.76 4.42 2b1wA4 ASN 43 HB2 -0.05 -0.02 0.11 -0.04 2.88 2.88 2b1wA4 ASN 43 HB3 -0.04 0.15 0.21 -0.04 2.79 3.07 2b1wA4 ASN 43 HD21 -0.01 0.25 -0.07 -0.04 7.03 7.16 2b1wA4 ASN 43 HD22 -0.01 -0.07 -0.05 -0.04 7.74 7.57 2b1wA4 LEU 44 H -0.04 0.38 -0.23 -0.55 8.37 7.93 2b1wA4 LEU 44 HA -0.00 -0.04 0.22 -0.75 4.35 3.77 2b1wA4 LEU 44 HB2 -0.00 -0.21 -0.20 -0.04 1.64 1.19 2b1wA4 LEU 44 HB3 -0.00 0.20 0.09 -0.04 1.64 1.89 2b1wA4 LEU 44 HG -0.03 0.40 0.25 -0.04 1.64 2.21 2b1wA4 LEU 44 HD13 -0.01 0.00 -0.33 -0.04 0.93 0.55 2b1wA4 LEU 44 HD23 -0.00 -0.07 -0.01 -0.04 0.89 0.77 2b1wA4 LEU 45 H -0.06 0.66 -0.10 -0.55 8.37 8.33 2b1wA4 LEU 45 HA -0.03 0.05 0.54 -0.75 4.35 4.16 2b1wA4 LEU 45 HB2 -0.08 -0.03 0.09 -0.04 1.64 1.59 2b1wA4 LEU 45 HB3 -0.10 0.07 0.18 -0.04 1.64 1.74 2b1wA4 LEU 45 HG -0.09 -0.04 -0.01 -0.04 1.64 1.46 2b1wA4 LEU 45 HD13 -0.06 0.03 -0.18 -0.04 0.93 0.67 2b1wA4 LEU 45 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 2b1wA4 LYS 46 H -0.05 0.20 -0.58 -0.55 8.42 7.44 2b1wA4 LYS 46 HA -0.03 0.08 0.32 -0.75 4.32 3.94 2b1wA4 LYS 46 HB2 -0.05 0.10 0.21 -0.04 1.87 2.09 2b1wA4 LYS 46 HB3 -0.03 -0.10 -0.01 -0.04 1.79 1.61 2b1wA4 LYS 46 HG2 -0.04 -0.17 -0.02 -0.04 1.46 1.19 2b1wA4 LYS 46 HG3 -0.03 0.03 0.05 -0.04 1.46 1.47 2b1wA4 LYS 46 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.53 2b1wA4 LYS 46 HD3 -0.06 0.09 -0.03 -0.04 1.68 1.64 2b1wA4 LYS 46 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 2b1wA4 LYS 46 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2b1wA4 ASN 47 H -0.02 0.39 -0.04 -0.55 8.53 8.32 2b1wA4 ASN 47 HA 0.03 0.23 0.76 -0.75 4.76 5.03 2b1wA4 ASN 47 HB2 0.05 -0.04 0.12 -0.04 2.88 2.97 2b1wA4 ASN 47 HB3 -0.06 -0.02 0.10 -0.04 2.79 2.78 2b1wA4 ASN 47 HD21 -0.06 -0.23 0.06 -0.04 7.03 6.75 2b1wA4 ASN 47 HD22 -0.02 0.27 0.10 -0.04 7.74 8.04 2b1wA4 ASP 48 H -0.01 0.34 -0.20 -0.55 8.40 7.98 2b1wA4 ASP 48 HA 0.01 0.13 0.32 -0.75 4.63 4.34 2b1wA4 ASP 48 HB2 0.03 0.09 -0.19 -0.04 2.71 2.60 2b1wA4 ASP 48 HB3 0.08 0.11 -0.05 -0.04 2.70 2.80 2b1wA4 TYR 49 H -0.16 -0.16 -0.35 -0.55 8.29 7.07 2b1wA4 TYR 49 HA -0.07 0.02 0.22 -0.75 4.56 3.97 2b1wA4 TYR 49 HB2 -0.16 -0.07 0.17 -0.04 3.06 2.95 2b1wA4 TYR 49 HB3 -0.12 0.31 0.17 -0.04 2.98 3.30 2b1wA4 TYR 49 HD2 -0.29 0.07 -0.19 -0.04 7.15 6.71 2b1wA4 TYR 49 HE2 -0.47 0.02 -0.04 -0.04 6.85 6.32 2b1wA4 PHE 50 H -0.58 0.08 -0.03 -0.55 8.34 7.25 2b1wA4 PHE 50 HA -0.15 0.16 0.69 -0.75 4.62 4.56 2b1wA4 PHE 50 HB2 -0.29 -0.02 0.12 -0.04 3.15 2.92 2b1wA4 PHE 50 HB3 -0.16 -0.01 0.17 -0.04 3.06 3.02 2b1wA4 PHE 50 HD2 -0.28 -0.02 0.01 -0.04 7.28 6.95 2b1wA4 PHE 50 HE2 -0.07 0.05 -0.05 -0.04 7.38 7.27 2b1wA4 PHE 50 HZ 0.05 0.05 -0.03 -0.04 7.32 7.36 2b1wA4 SER 51 H 0.00 0.61 -0.71 -0.55 8.46 7.82 2b1wA4 SER 51 HA 0.02 0.23 0.58 -0.75 4.49 4.56 2b1wA4 SER 51 HB2 0.01 -0.07 0.11 -0.04 3.95 3.95 2b1wA4 SER 51 HB3 0.00 0.11 -0.11 -0.04 3.93 3.89 2b1wA4 ALA 52 H 0.01 0.22 0.08 -0.55 8.40 8.17 2b1wA4 ALA 52 HA 0.02 0.09 0.37 -0.75 4.34 4.06 2b1wA4 ALA 52 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2b1wA4 GLU 53 H 0.02 0.04 -0.39 -0.55 8.60 7.72 2b1wA4 GLU 53 HA 0.02 0.13 0.43 -0.75 4.29 4.12 2b1wA4 GLU 53 HB2 0.02 -0.03 0.07 -0.04 2.09 2.10 2b1wA4 GLU 53 HB3 0.01 0.09 -0.00 -0.04 1.99 2.05 2b1wA4 GLU 53 HG2 0.01 -0.11 -0.00 -0.04 2.34 2.20 2b1wA4 GLU 53 HG3 0.01 0.08 0.00 -0.04 2.34 2.39 2b1wA4 ASP 54 H 0.03 0.06 -0.10 -0.55 8.40 7.85 2b1wA4 ASP 54 HA 0.04 0.09 0.46 -0.75 4.63 4.47 2b1wA4 ASP 54 HB2 0.05 0.07 0.16 -0.04 2.71 2.95 2b1wA4 ASP 54 HB3 0.05 -0.07 0.32 -0.04 2.70 2.96 2b1wA4 ALA 55 H 0.05 0.71 -0.16 -0.55 8.40 8.45 2b1wA4 ALA 55 HA 0.05 0.05 0.28 -0.75 4.34 3.97 2b1wA4 ALA 55 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 2b1wA4 GLU 56 H 0.02 0.60 -0.27 -0.55 8.60 8.40 2b1wA4 GLU 56 HA 0.01 -0.03 0.22 -0.75 4.29 3.74 2b1wA4 GLU 56 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 2b1wA4 GLU 56 HB3 0.02 0.06 0.15 -0.04 1.99 2.18 2b1wA4 GLU 56 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 2b1wA4 GLU 56 HG3 0.01 0.03 -0.18 -0.04 2.34 2.16 2b1wA4 ILE 57 H 0.02 0.39 -0.28 -0.55 8.25 7.83 2b1wA4 ILE 57 HA 0.01 0.04 0.32 -0.75 4.18 3.81 2b1wA4 ILE 57 HB 0.03 0.04 0.14 -0.04 1.89 2.05 2b1wA4 ILE 57 HG12 0.02 0.46 0.16 -0.04 1.49 2.10 2b1wA4 ILE 57 HG13 0.01 -0.06 0.02 -0.04 1.21 1.14 2b1wA4 ILE 57 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2b1wA4 ILE 57 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.78 2b1wA4 VAL 58 H 0.03 0.43 -0.08 -0.55 8.24 8.07 2b1wA4 VAL 58 HA 0.02 0.07 0.43 -0.75 4.13 3.90 2b1wA4 VAL 58 HB 0.04 0.05 0.08 -0.04 2.12 2.25 2b1wA4 VAL 58 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 2b1wA4 VAL 58 HG23 0.06 0.02 0.04 -0.04 0.95 1.03 2b1wA4 CYS 59 H 0.02 0.54 -0.23 -0.55 8.50 8.28 2b1wA4 CYS 59 HA 0.01 0.08 0.09 -0.75 4.58 4.00 2b1wA4 CYS 59 HB2 0.00 -0.19 -0.67 -0.04 2.97 2.07 2b1wA4 CYS 59 HB3 0.01 0.12 -0.01 -0.04 2.97 3.06 2b1wA4 ALA 60 H 0.01 0.30 -0.76 -0.55 8.40 7.41 2b1wA4 ALA 60 HA 0.00 -0.04 0.25 -0.75 4.34 3.80 2b1wA4 ALA 60 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2b1wA4 CYS 61 H 0.01 0.34 -0.52 -0.55 8.50 7.77 2b1wA4 CYS 61 HA 0.00 0.16 0.98 -0.75 4.58 4.97 2b1wA4 CYS 61 HB2 0.01 0.07 0.14 -0.04 2.97 3.15 2b1wA4 CYS 61 HB3 0.00 -0.05 0.04 -0.04 2.97 2.92 2b1wA4 PRO 62 HA -0.01 0.09 0.44 -0.51 4.44 4.46 2b1wA4 PRO 62 HB2 -0.00 -0.11 0.09 -0.04 2.28 2.22 2b1wA4 PRO 62 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2b1wA4 PRO 62 HG2 0.00 0.00 -0.05 -0.04 2.03 1.94 2b1wA4 PRO 62 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 2b1wA4 PRO 62 HD2 0.01 0.15 0.03 -0.04 3.68 3.82 2b1wA4 PRO 62 HD3 0.01 0.09 0.20 -0.04 3.65 3.91 2b1wA4 THR 63 H -0.00 0.31 -0.86 -0.55 8.28 7.18 2b1wA4 THR 63 HA -0.00 0.14 0.24 -0.75 4.39 4.01 2b1wA4 THR 63 HB -0.01 -0.16 0.19 -0.04 4.32 4.29 2b1wA4 THR 63 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 2b1wA4 GLN 64 H -0.01 0.14 0.11 -0.55 8.47 8.17 2b1wA4 GLN 64 HA 0.00 0.11 0.46 -0.75 4.36 4.18 2b1wA4 GLN 64 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2b1wA4 GLN 64 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2b1wA4 GLN 64 HG2 0.00 -0.06 -0.19 -0.04 2.40 2.11 2b1wA4 GLN 64 HG3 0.01 -0.00 -0.05 -0.04 2.39 2.30 2b1wA4 GLN 64 HE21 0.01 0.03 -0.09 -0.04 6.97 6.88 2b1wA4 GLN 64 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2b1wA4 PRO 65 HA -0.02 0.03 0.34 -0.51 4.44 4.27 2b1wA4 PRO 65 HB2 -0.03 0.07 -0.10 -0.04 2.28 2.17 2b1wA4 PRO 65 HB3 -0.03 0.07 -0.06 -0.04 2.02 1.95 2b1wA4 PRO 65 HG2 -0.02 0.13 0.02 -0.04 2.03 2.11 2b1wA4 PRO 65 HG3 -0.03 0.06 -0.02 -0.04 2.03 2.00 2b1wA4 PRO 65 HD2 -0.01 -0.04 0.14 -0.04 3.68 3.73 2b1wA4 PRO 65 HD3 -0.01 0.14 0.10 -0.04 3.65 3.83 2b1wA4 ASP 66 H -0.02 0.40 -0.22 -0.55 8.40 8.01 2b1wA4 ASP 66 HA -0.02 0.04 0.70 -0.75 4.63 4.59 2b1wA4 ASP 66 HB2 -0.01 0.72 0.26 -0.04 2.71 3.64 2b1wA4 ASP 66 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.58 2b1wA4 LYS 67 H -0.01 0.38 -0.35 -0.55 8.42 7.89 2b1wA4 LYS 67 HA 0.00 0.04 0.38 -0.75 4.32 3.99 2b1wA4 LYS 67 HB2 0.01 0.08 0.04 -0.04 1.87 1.96 2b1wA4 LYS 67 HB3 0.00 0.15 0.19 -0.04 1.79 2.10 2b1wA4 LYS 67 HG2 0.03 0.31 0.17 -0.04 1.46 1.93 2b1wA4 LYS 67 HG3 0.02 -0.11 -0.22 -0.04 1.46 1.11 2b1wA4 LYS 67 HD2 0.03 -0.04 0.08 -0.04 1.69 1.72 2b1wA4 LYS 67 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.63 2b1wA4 LYS 67 HE2 0.11 0.01 -0.12 -0.04 2.99 2.95 2b1wA4 LYS 67 HE3 0.08 0.22 -0.45 -0.04 2.99 2.80 2b1wA4 VAL 68 H -0.02 0.52 -0.20 -0.55 8.24 7.99 2b1wA4 VAL 68 HA -0.04 0.03 0.58 -0.75 4.13 3.95 2b1wA4 VAL 68 HB -0.03 -0.08 -0.03 -0.04 2.12 1.94 2b1wA4 VAL 68 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2b1wA4 VAL 68 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 2b1wA4 ARG 69 H -0.03 0.48 -0.21 -0.55 8.46 8.15 2b1wA4 ARG 69 HA -0.04 -0.04 0.45 -0.75 4.34 3.95 2b1wA4 ARG 69 HB2 -0.03 0.06 0.12 -0.04 1.90 2.02 2b1wA4 ARG 69 HB3 -0.03 0.06 0.16 -0.04 1.80 1.95 2b1wA4 ARG 69 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.65 2b1wA4 ARG 69 HG3 -0.03 0.45 0.13 -0.04 1.67 2.18 2b1wA4 ARG 69 HD2 -0.03 -0.08 -0.69 -0.04 3.22 2.37 2b1wA4 ARG 69 HD3 -0.02 -0.03 -0.12 -0.04 3.22 3.01 2b1wA4 LYS 70 H -0.05 0.46 -0.48 -0.55 8.42 7.80 2b1wA4 LYS 70 HA -0.07 0.02 0.39 -0.75 4.32 3.91 2b1wA4 LYS 70 HB2 -0.02 0.03 0.07 -0.04 1.87 1.91 2b1wA4 LYS 70 HB3 -0.03 0.37 0.19 -0.04 1.79 2.29 2b1wA4 LYS 70 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.32 2b1wA4 LYS 70 HG3 0.04 0.01 -0.03 -0.04 1.46 1.43 2b1wA4 LYS 70 HD2 0.03 0.13 -0.10 -0.04 1.69 1.72 2b1wA4 LYS 70 HD3 -0.15 -0.09 -0.65 -0.04 1.68 0.75 2b1wA4 LYS 70 HE2 0.16 0.03 -0.08 -0.04 2.99 3.06 2b1wA4 LYS 70 HE3 0.49 -0.07 -0.11 -0.04 2.99 3.26 2b1wA4 ILE 71 H -0.13 0.39 -0.23 -0.55 8.25 7.72 2b1wA4 ILE 71 HA -0.87 0.07 0.43 -0.75 4.18 3.04 2b1wA4 ILE 71 HB -0.28 -0.07 0.05 -0.04 1.89 1.56 2b1wA4 ILE 71 HG12 -0.10 0.28 0.31 -0.04 1.49 1.95 2b1wA4 ILE 71 HG13 -0.12 -0.10 -0.01 -0.04 1.21 0.94 2b1wA4 ILE 71 HG23 0.04 0.07 -0.00 -0.04 0.93 0.99 2b1wA4 ILE 71 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.82 2b1wA4 LEU 72 H -0.15 0.62 -0.13 -0.55 8.37 8.16 2b1wA4 LEU 72 HA -0.16 -0.17 0.41 -0.75 4.35 3.67 2b1wA4 LEU 72 HB2 -0.07 0.16 0.01 -0.04 1.64 1.70 2b1wA4 LEU 72 HB3 -0.08 -0.18 -0.04 -0.04 1.64 1.30 2b1wA4 LEU 72 HG -0.04 0.04 -0.25 -0.04 1.64 1.34 2b1wA4 LEU 72 HD13 -0.09 -0.08 -0.21 -0.04 0.93 0.52 2b1wA4 LEU 72 HD23 -0.04 0.11 -0.17 -0.04 0.89 0.75 2b1wA4 ASP 73 H -0.15 0.48 -0.44 -0.55 8.40 7.75 2b1wA4 ASP 73 HA -0.05 -0.10 0.35 -0.75 4.63 4.08 2b1wA4 ASP 73 HB2 -0.07 0.31 0.21 -0.04 2.71 3.12 2b1wA4 ASP 73 HB3 -0.07 0.06 0.00 -0.04 2.70 2.65 2b1wA4 LEU 74 H -0.27 0.48 -0.12 -0.55 8.37 7.91 2b1wA4 LEU 74 HA -0.05 0.13 0.44 -0.75 4.35 4.11 2b1wA4 LEU 74 HB2 -0.54 0.05 0.14 -0.04 1.64 1.25 2b1wA4 LEU 74 HB3 0.03 -0.01 0.01 -0.04 1.64 1.62 2b1wA4 LEU 74 HG 0.05 0.02 0.02 -0.04 1.64 1.68 2b1wA4 LEU 74 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 2b1wA4 LEU 74 HD23 0.33 -0.01 -0.01 -0.04 0.89 1.15 2b1wA4 VAL 75 H -0.27 0.28 -0.29 -0.55 8.24 7.41 2b1wA4 VAL 75 HA -0.06 0.15 0.50 -0.75 4.13 3.96 2b1wA4 VAL 75 HB -0.19 0.20 0.18 -0.04 2.12 2.27 2b1wA4 VAL 75 HG13 -0.15 -0.12 0.06 -0.04 0.97 0.72 2b1wA4 VAL 75 HG23 -0.07 -0.11 0.11 -0.04 0.95 0.85 2b1wA4 GLN 76 H -0.14 0.49 -0.21 -0.55 8.47 8.06 2b1wA4 GLN 76 HA -0.19 -0.02 0.27 -0.75 4.36 3.66 2b1wA4 GLN 76 HB2 -0.06 0.20 -0.24 -0.04 2.15 2.01 2b1wA4 GLN 76 HB3 -0.07 -0.05 0.16 -0.04 2.02 2.02 2b1wA4 GLN 76 HG2 0.08 -0.14 0.06 -0.04 2.40 2.36 2b1wA4 GLN 76 HG3 -0.03 0.28 -0.13 -0.04 2.39 2.48 2b1wA4 GLN 76 HE21 0.00 0.34 -0.04 -0.04 6.97 7.23 2b1wA4 GLN 76 HE22 0.03 -0.08 0.01 -0.04 7.69 7.61 2b1wA4 SER 77 H -0.18 -0.13 -0.70 -0.55 8.46 6.90 2b1wA4 SER 77 HA -0.29 0.09 0.41 -0.75 4.49 3.95 2b1wA4 SER 77 HB2 -0.11 -0.02 0.04 -0.04 3.95 3.82 2b1wA4 SER 77 HB3 -0.18 0.26 0.04 -0.04 3.93 4.01 2b1wA4 LYS 78 H -0.10 0.32 0.04 -0.55 8.42 8.13 2b1wA4 LYS 78 HA -0.07 0.12 0.29 -0.75 4.32 3.91 2b1wA4 LYS 78 HB2 -0.06 -0.07 0.18 -0.04 1.87 1.88 2b1wA4 LYS 78 HB3 -0.05 0.06 0.04 -0.04 1.79 1.81 2b1wA4 LYS 78 HG2 -0.05 0.05 0.10 -0.04 1.46 1.53 2b1wA4 LYS 78 HG3 -0.03 0.13 0.05 -0.04 1.46 1.57 2b1wA4 LYS 78 HD2 -0.06 -0.11 -0.05 -0.04 1.69 1.43 2b1wA4 LYS 78 HD3 -0.04 0.08 0.01 -0.04 1.68 1.70 2b1wA4 LYS 78 HE2 -0.04 0.07 0.01 -0.04 2.99 3.00 2b1wA4 LYS 78 HE3 -0.05 -0.09 0.03 -0.04 2.99 2.84 2b1wA4 GLY 79 H -0.09 0.18 0.03 -0.55 8.43 8.00 2b1wA4 GLY 79 HA2 -0.06 0.05 0.31 -0.51 4.01 3.80 2b1wA4 GLY 79 HA3 -0.11 0.12 0.26 -0.51 4.01 3.77 2b1wA4 GLU 80 H -0.12 0.05 -0.35 -0.55 8.60 7.64 2b1wA4 GLU 80 HA -0.05 0.02 0.26 -0.75 4.29 3.77 2b1wA4 GLU 80 HB2 -0.10 0.04 -0.01 -0.04 2.09 1.98 2b1wA4 GLU 80 HB3 -0.17 0.12 -0.03 -0.04 1.99 1.87 2b1wA4 GLU 80 HG2 -0.21 0.11 -0.38 -0.04 2.34 1.82 2b1wA4 GLU 80 HG3 0.02 -0.11 -0.12 -0.04 2.34 2.09 2b1wA4 GLU 81 H -0.09 0.60 -0.12 -0.55 8.60 8.44 2b1wA4 GLU 81 HA 0.03 0.03 0.35 -0.75 4.29 3.94 2b1wA4 GLU 81 HB2 -0.11 0.01 0.09 -0.04 2.09 2.04 2b1wA4 GLU 81 HB3 -0.06 0.09 0.14 -0.04 1.99 2.12 2b1wA4 GLU 81 HG2 -0.01 -0.04 -0.21 -0.04 2.34 2.04 2b1wA4 GLU 81 HG3 0.09 -0.03 0.03 -0.04 2.34 2.39 2b1wA4 VAL 82 H -0.01 0.84 0.04 -0.55 8.24 8.57 2b1wA4 VAL 82 HA 0.17 0.02 0.35 -0.75 4.13 3.91 2b1wA4 VAL 82 HB 0.02 -0.05 -0.05 -0.04 2.12 2.00 2b1wA4 VAL 82 HG13 -0.02 0.05 -0.00 -0.04 0.97 0.96 2b1wA4 VAL 82 HG23 -0.03 0.08 -0.31 -0.04 0.95 0.65 2b1wA4 SER 83 H 0.01 0.69 -0.16 -0.55 8.46 8.46 2b1wA4 SER 83 HA 0.03 0.14 0.55 -0.75 4.49 4.46 2b1wA4 SER 83 HB2 -0.02 -0.13 -0.09 -0.04 3.95 3.66 2b1wA4 SER 83 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 2b1wA4 GLU 84 H 0.01 0.42 -0.16 -0.55 8.60 8.32 2b1wA4 GLU 84 HA -0.57 0.04 0.43 -0.75 4.29 3.43 2b1wA4 GLU 84 HB2 -0.12 -0.01 0.00 -0.04 2.09 1.92 2b1wA4 GLU 84 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.99 2b1wA4 GLU 84 HG2 0.13 0.27 0.27 -0.04 2.34 2.97 2b1wA4 GLU 84 HG3 0.36 0.04 0.11 -0.04 2.34 2.81 2b1wA4 PHE 85 H 0.26 0.62 -0.12 -0.55 8.34 8.56 2b1wA4 PHE 85 HA 0.21 -0.00 0.15 -0.75 4.62 4.21 2b1wA4 PHE 85 HB2 0.17 0.08 0.11 -0.04 3.15 3.47 2b1wA4 PHE 85 HB3 0.10 -0.01 0.14 -0.04 3.06 3.26 2b1wA4 PHE 85 HD2 -0.19 -0.00 -0.06 -0.04 7.28 6.99 2b1wA4 PHE 85 HE2 -0.13 0.00 -0.04 -0.04 7.38 7.18 2b1wA4 PHE 85 HZ -0.06 0.01 -0.03 -0.04 7.32 7.20 2b1wA4 PHE 86 H 0.29 0.68 -0.11 -0.55 8.34 8.65 2b1wA4 PHE 86 HA -0.11 0.05 0.31 -0.75 4.62 4.11 2b1wA4 PHE 86 HB2 0.09 0.05 0.15 -0.04 3.15 3.40 2b1wA4 PHE 86 HB3 0.02 0.07 0.03 -0.04 3.06 3.14 2b1wA4 PHE 86 HD2 0.04 0.01 -0.05 -0.04 7.28 7.25 2b1wA4 PHE 86 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 2b1wA4 PHE 86 HZ 0.01 0.01 -0.02 -0.04 7.32 7.29 2b1wA4 LEU 87 H 0.09 0.45 -0.18 -0.55 8.37 8.19 2b1wA4 LEU 87 HA 0.03 -0.04 0.41 -0.75 4.35 3.99 2b1wA4 LEU 87 HB2 0.06 -0.22 0.09 -0.04 1.64 1.54 2b1wA4 LEU 87 HB3 -0.05 0.46 0.20 -0.04 1.64 2.21 2b1wA4 LEU 87 HG 0.19 0.07 -0.30 -0.04 1.64 1.56 2b1wA4 LEU 87 HD13 0.10 -0.02 0.11 -0.04 0.93 1.08 2b1wA4 LEU 87 HD23 0.04 0.04 0.00 -0.04 0.89 0.93 2b1wA4 TYR 88 H -0.01 0.58 -0.30 -0.55 8.29 8.00 2b1wA4 TYR 88 HA 0.01 -0.01 0.52 -0.75 4.56 4.33 2b1wA4 TYR 88 HB2 0.07 0.18 0.01 -0.04 3.06 3.28 2b1wA4 TYR 88 HB3 0.06 -0.10 -0.14 -0.04 2.98 2.76 2b1wA4 TYR 88 HD2 0.25 -0.06 -0.22 -0.04 7.15 7.08 2b1wA4 TYR 88 HE2 0.25 0.01 -0.08 -0.04 6.85 6.99 2b1wA4 LEU 89 H -0.17 0.44 -0.28 -0.55 8.37 7.81 2b1wA4 LEU 89 HA -0.24 -0.05 0.45 -0.75 4.35 3.77 2b1wA4 LEU 89 HB2 -0.47 0.19 0.18 -0.04 1.64 1.50 2b1wA4 LEU 89 HB3 -0.33 -0.05 0.02 -0.04 1.64 1.24 2b1wA4 LEU 89 HG -0.63 0.45 0.17 -0.04 1.64 1.59 2b1wA4 LEU 89 HD13 -0.41 -0.03 0.01 -0.04 0.93 0.46 2b1wA4 LEU 89 HD23 -0.76 -0.04 0.01 -0.04 0.89 0.06 2b1wA4 LEU 90 H -0.18 0.29 -0.24 -0.55 8.37 7.70 2b1wA4 LEU 90 HA -0.09 0.08 0.57 -0.75 4.35 4.15 2b1wA4 LEU 90 HB2 -0.05 0.05 0.11 -0.04 1.64 1.71 2b1wA4 LEU 90 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 2b1wA4 LEU 90 HG -0.22 0.02 0.03 -0.04 1.64 1.43 2b1wA4 LEU 90 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.81 2b1wA4 LEU 90 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.74 2b1wA4 GLN 91 H 0.03 0.14 -0.28 -0.55 8.47 7.82 2b1wA4 GLN 91 HA 0.01 0.09 0.24 -0.75 4.36 3.94 2b1wA4 GLN 91 HB2 0.17 0.06 0.07 -0.04 2.15 2.40 2b1wA4 GLN 91 HB3 0.12 -0.09 0.15 -0.04 2.02 2.15 2b1wA4 GLN 91 HG2 -0.11 0.04 -0.10 -0.04 2.40 2.19 2b1wA4 GLN 91 HG3 0.08 -0.04 -0.21 -0.04 2.39 2.17 2b1wA4 GLN 91 HE21 0.60 -0.02 -0.03 -0.04 6.97 7.47 2b1wA4 GLN 91 HE22 0.39 -0.03 -0.03 -0.04 7.69 7.98 2b1wA4 GLN 92 H -0.01 0.75 -0.01 -0.55 8.47 8.65 2b1wA4 GLN 92 HA -0.06 0.04 0.46 -0.75 4.36 4.05 2b1wA4 GLN 92 HB2 -0.09 -0.32 0.08 -0.04 2.15 1.78 2b1wA4 GLN 92 HB3 -0.07 0.30 0.30 -0.04 2.02 2.51 2b1wA4 GLN 92 HG2 -0.15 -0.10 -0.59 -0.04 2.40 1.51 2b1wA4 GLN 92 HG3 -0.18 -0.21 -0.02 -0.04 2.39 1.94 2b1wA4 GLN 92 HE21 -0.24 -0.07 -0.11 -0.04 6.97 6.51 2b1wA4 GLN 92 HE22 -0.19 0.06 -0.04 -0.04 7.69 7.47 2b1wA4 LEU 93 H -0.06 0.29 0.14 -0.55 8.37 8.20 2b1wA4 LEU 93 HA 0.01 0.08 0.39 -0.75 4.35 4.08 2b1wA4 LEU 93 HB2 -0.06 -0.02 0.17 -0.04 1.64 1.69 2b1wA4 LEU 93 HB3 -0.05 0.02 -0.01 -0.04 1.64 1.56 2b1wA4 LEU 93 HG -0.14 0.02 0.03 -0.04 1.64 1.51 2b1wA4 LEU 93 HD13 -0.26 -0.01 -0.14 -0.04 0.93 0.48 2b1wA4 LEU 93 HD23 -0.12 0.01 0.13 -0.04 0.89 0.87 2b1wA4 ALA 94 H -0.04 0.14 -0.03 -0.55 8.40 7.92 2b1wA4 ALA 94 HA -0.02 0.10 0.33 -0.75 4.34 4.00 2b1wA4 ALA 94 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2b1wA4 ASP 95 H -0.08 0.01 -0.37 -0.55 8.40 7.42 2b1wA4 ASP 95 HA -0.11 0.14 0.40 -0.75 4.63 4.30 2b1wA4 ASP 95 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.63 2b1wA4 ASP 95 HB3 -0.11 0.05 0.04 -0.04 2.70 2.64 2b1wA4 ALA 96 H -0.17 0.53 -0.06 -0.55 8.40 8.16 2b1wA4 ALA 96 HA -0.23 0.09 0.28 -0.75 4.34 3.73 2b1wA4 ALA 96 HB3 -0.98 0.01 0.06 -0.04 1.41 0.46 2b1wA4 TYR 97 H 0.01 0.43 -0.02 -0.55 8.29 8.17 2b1wA4 TYR 97 HA 0.14 0.05 0.33 -0.75 4.56 4.33 2b1wA4 TYR 97 HB2 0.12 -0.00 0.15 -0.04 3.06 3.28 2b1wA4 TYR 97 HB3 0.05 0.06 0.04 -0.04 2.98 3.09 2b1wA4 TYR 97 HD2 0.27 0.01 -0.13 -0.04 7.15 7.27 2b1wA4 TYR 97 HE2 0.24 -0.00 -0.03 -0.04 6.85 7.02 2b1wA4 VAL 98 H -0.02 0.30 -0.13 -0.55 8.24 7.84 2b1wA4 VAL 98 HA -0.06 0.06 0.54 -0.75 4.13 3.92 2b1wA4 VAL 98 HB -0.12 0.23 0.13 -0.04 2.12 2.32 2b1wA4 VAL 98 HG13 -0.08 -0.01 -0.02 -0.04 0.97 0.81 2b1wA4 VAL 98 HG23 0.01 -0.02 0.08 -0.04 0.95 0.98 2b1wA4 ASP 99 H -0.42 0.27 -0.41 -0.55 8.40 7.29 2b1wA4 ASP 99 HA -0.59 0.05 0.47 -0.75 4.63 3.81 2b1wA4 ASP 99 HB2 -1.06 0.33 0.20 -0.04 2.71 2.15 2b1wA4 ASP 99 HB3 -2.17 -0.09 0.01 -0.04 2.70 0.41 2b1wA4 LEU 100 H -0.52 0.17 -0.63 -0.55 8.37 6.84 2b1wA4 LEU 100 HA 0.17 -0.02 0.34 -0.75 4.35 4.09 2b1wA4 LEU 100 HB2 -0.08 0.17 0.26 -0.04 1.64 1.94 2b1wA4 LEU 100 HB3 -0.32 0.13 0.13 -0.04 1.64 1.55 2b1wA4 LEU 100 HG 0.04 -0.05 -0.01 -0.04 1.64 1.58 2b1wA4 LEU 100 HD13 -0.26 -0.03 -0.11 -0.04 0.93 0.48 2b1wA4 LEU 100 HD23 0.58 -0.02 0.01 -0.04 0.89 1.43 2b1wA4 ARG 101 H -0.27 0.32 -0.35 -0.55 8.46 7.62 2b1wA4 ARG 101 HA -0.17 -0.01 0.32 -0.75 4.34 3.73 2b1wA4 ARG 101 HB2 -0.13 0.18 0.13 -0.04 1.90 2.04 2b1wA4 ARG 101 HB3 -0.08 -0.04 0.01 -0.04 1.80 1.65 2b1wA4 ARG 101 HG2 -0.10 -0.06 0.01 -0.04 1.67 1.48 2b1wA4 ARG 101 HG3 -0.17 0.05 0.06 -0.04 1.67 1.57 2b1wA4 ARG 101 HD2 -0.05 0.06 0.06 -0.04 3.22 3.26 2b1wA4 ARG 101 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2b1wA4 PRO 102 HA -0.03 0.03 0.51 -0.51 4.44 4.44 2b1wA4 PRO 102 HB2 -0.20 0.09 0.04 -0.04 2.28 2.17 2b1wA4 PRO 102 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 2b1wA4 PRO 102 HG2 -0.23 0.03 0.09 -0.04 2.03 1.88 2b1wA4 PRO 102 HG3 -0.11 -0.00 0.07 -0.04 2.03 1.94 2b1wA4 PRO 102 HD2 -0.37 0.07 -0.17 -0.04 3.68 3.18 2b1wA4 PRO 102 HD3 -0.17 0.12 0.14 -0.04 3.65 3.70 2b1wA4 TRP 103 H -0.13 0.60 -0.30 -0.55 7.97 7.59 2b1wA4 TRP 103 HA -0.04 0.01 0.31 -0.75 4.62 4.14 2b1wA4 TRP 103 HB2 -0.05 0.15 0.17 -0.04 3.23 3.47 2b1wA4 TRP 103 HB3 -0.03 -0.07 -0.04 -0.04 3.23 3.06 2b1wA4 TRP 103 HD1 -0.02 -0.05 -0.04 -0.04 7.22 7.07 2b1wA4 TRP 103 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.09 2b1wA4 TRP 103 HE3 0.04 -0.05 -0.05 -0.04 7.59 7.49 2b1wA4 TRP 103 HZ2 -0.03 -0.01 -0.07 -0.04 7.44 7.29 2b1wA4 TRP 103 HZ3 -0.07 -0.06 -0.02 -0.04 7.13 6.94 2b1wA4 TRP 103 HH2 -0.20 -0.07 -0.06 -0.04 7.19 6.82 2b1wA4 LEU 104 H 0.10 0.53 -0.10 -0.55 8.37 8.35 2b1wA4 LEU 104 HA 0.03 0.01 0.37 -0.75 4.35 4.00 2b1wA4 LEU 104 HB2 -0.02 -0.05 -0.06 -0.04 1.64 1.47 2b1wA4 LEU 104 HB3 -0.06 -0.05 -0.02 -0.04 1.64 1.47 2b1wA4 LEU 104 HG -0.07 0.34 0.17 -0.04 1.64 2.04 2b1wA4 LEU 104 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 2b1wA4 LEU 104 HD23 -0.37 -0.04 -0.09 -0.04 0.89 0.34 2b1wA4 LEU 105 H 0.03 0.31 -0.40 -0.55 8.37 7.76 2b1wA4 LEU 105 HA 0.06 0.05 0.48 -0.75 4.35 4.18 2b1wA4 LEU 105 HB2 0.07 0.15 0.20 -0.04 1.64 2.02 2b1wA4 LEU 105 HB3 0.11 -0.04 0.05 -0.04 1.64 1.72 2b1wA4 LEU 105 HG 0.00 0.32 0.14 -0.04 1.64 2.06 2b1wA4 LEU 105 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2b1wA4 LEU 105 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 2b1wA4 GLU 106 H 0.05 0.54 -0.06 -0.55 8.60 8.58 2b1wA4 GLU 106 HA -0.01 0.03 0.31 -0.75 4.29 3.87 2b1wA4 GLU 106 HB2 0.04 0.09 0.13 -0.04 2.09 2.30 2b1wA4 GLU 106 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 2b1wA4 GLU 106 HG2 0.14 -0.05 0.02 -0.04 2.34 2.41 2b1wA4 GLU 106 HG3 0.10 0.29 0.10 -0.04 2.34 2.79 2b1wA4 ILE 107 H -0.10 0.49 -0.15 -0.55 8.25 7.93 2b1wA4 ILE 107 HA -0.26 0.08 0.46 -0.75 4.18 3.70 2b1wA4 ILE 107 HB -0.10 -0.05 0.02 -0.04 1.89 1.73 2b1wA4 ILE 107 HG12 -0.02 -0.17 -0.05 -0.04 1.49 1.21 2b1wA4 ILE 107 HG13 -0.04 0.13 0.13 -0.04 1.21 1.39 2b1wA4 ILE 107 HG23 -0.08 0.01 0.00 -0.04 0.93 0.82 2b1wA4 ILE 107 HD13 -0.03 0.01 -0.35 -0.04 0.88 0.47 2b1wA4 GLY 108 H -0.18 0.26 -0.59 -0.55 8.43 7.36 2b1wA4 GLY 108 HA2 -0.05 -0.03 0.28 -0.51 4.01 3.70 2b1wA4 GLY 108 HA3 -0.01 0.12 0.35 -0.51 4.01 3.95 2b1wA4 PHE 109 H -0.54 0.28 -0.31 -0.55 8.34 7.21 2b1wA4 PHE 109 HA 0.01 0.15 0.63 -0.75 4.62 4.65 2b1wA4 PHE 109 HB2 0.01 -0.04 0.18 -0.04 3.15 3.26 2b1wA4 PHE 109 HB3 0.01 -0.02 0.05 -0.04 3.06 3.05 2b1wA4 PHE 109 HD2 0.01 -0.01 0.05 -0.04 7.28 7.29 2b1wA4 PHE 109 HE2 0.01 -0.08 -0.04 -0.04 7.38 7.22 2b1wA4 PHE 109 HZ 0.02 -0.10 0.03 -0.04 7.32 7.22 2b1wA4 SER 110 H -0.07 0.36 -0.75 -0.55 8.46 7.45 2b1wA4 SER 110 HA 0.02 0.19 0.74 -0.75 4.49 4.69 2b1wA4 SER 110 HB2 -0.09 0.13 0.07 -0.04 3.95 4.01 2b1wA4 SER 110 HB3 -0.05 -0.08 0.05 -0.04 3.93 3.80