============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 8 0.840 -3.150 0.755 -1.106 -99.200 -91.000 TRP 31 1.040 -9.707 0.797 -5.510 -99.200 -91.000 TRP6 31 1.020 -8.220 -0.615 -4.268 -99.200 -91.000 HIS 42 0.900 -14.525 4.693 -9.572 -99.200 -91.000 HIS 45 0.900 -13.048 -3.123 2.236 -99.200 -91.000 PHE 51 1.000 -4.360 -11.649 -7.625 -99.200 -91.000 TYR 59 0.840 5.130 -2.728 -8.237 -99.200 -91.000 TYR 60 0.840 -4.038 -4.231 -8.549 -99.200 -91.000 TYR 63 0.840 -3.348 7.765 -6.184 -99.200 -91.000 TYR 72 0.840 2.640 3.550 -7.593 -99.200 -91.000 TYR 74 0.840 5.769 -6.515 -6.619 -99.200 -91.000 TYR 161 0.840 9.487 -1.289 1.705 -99.200 -91.000 PHE 170 1.000 6.594 6.838 -5.334 -99.200 -91.000 TYR 175 0.840 -0.285 -8.277 2.121 -99.200 -91.000 TYR 176 0.840 7.015 -10.310 -2.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmwA1 ASP 1 HA -0.02 -0.07 0.10 -0.75 4.63 3.89 1xmwA1 ASP 1 HB2 -0.01 0.02 0.11 -0.04 2.71 2.80 1xmwA1 ASP 1 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.69 1xmwA1 ASP 2 H -0.02 0.04 0.03 -0.55 8.40 7.91 1xmwA1 ASP 2 HA -0.01 0.23 0.88 -0.75 4.63 4.98 1xmwA1 ASP 2 HB2 -0.01 -0.10 0.09 -0.04 2.71 2.65 1xmwA1 ASP 2 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.66 1xmwA1 ALA 3 H -0.02 0.06 -0.04 -0.55 8.40 7.86 1xmwA1 ALA 3 HA -0.01 0.22 0.71 -0.75 4.34 4.51 1xmwA1 ALA 3 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1xmwA1 GLU 4 H -0.01 0.10 -0.17 -0.55 8.60 7.97 1xmwA1 GLU 4 HA -0.02 -0.03 0.33 -0.75 4.29 3.82 1xmwA1 GLU 4 HB2 -0.01 0.03 -0.60 -0.04 2.09 1.47 1xmwA1 GLU 4 HB3 -0.01 0.03 0.12 -0.04 1.99 2.08 1xmwA1 GLU 4 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 1xmwA1 GLU 4 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 1xmwA1 ASN 5 H -0.04 0.10 0.02 -0.55 8.53 8.07 1xmwA1 ASN 5 HA -0.08 0.31 0.77 -0.75 4.76 5.01 1xmwA1 ASN 5 HB2 -0.09 0.08 -0.01 -0.04 2.88 2.82 1xmwA1 ASN 5 HB3 -0.05 -0.06 -0.15 -0.04 2.79 2.48 1xmwA1 ASN 5 HD21 -0.09 0.19 -0.28 -0.04 7.03 6.81 1xmwA1 ASN 5 HD22 -0.06 -0.01 -0.12 -0.04 7.74 7.51 1xmwA1 ILE 6 H -0.05 0.01 -0.20 -0.55 8.25 7.46 1xmwA1 ILE 6 HA -0.10 0.26 0.64 -0.75 4.18 4.23 1xmwA1 ILE 6 HB -0.05 0.01 0.13 -0.04 1.89 1.94 1xmwA1 ILE 6 HG12 -0.03 -0.07 -0.03 -0.04 1.49 1.33 1xmwA1 ILE 6 HG13 -0.04 0.05 -0.25 -0.04 1.21 0.93 1xmwA1 ILE 6 HG23 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1xmwA1 ILE 6 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.75 1xmwA1 GLU 7 H -0.11 0.21 -0.63 -0.55 8.60 7.52 1xmwA1 GLU 7 HA -0.01 0.11 0.64 -0.75 4.29 4.28 1xmwA1 GLU 7 HB2 0.02 0.02 -0.08 -0.04 2.09 2.01 1xmwA1 GLU 7 HB3 -0.01 -0.00 -0.33 -0.04 1.99 1.60 1xmwA1 GLU 7 HG2 -0.03 -0.11 -0.26 -0.04 2.34 1.90 1xmwA1 GLU 7 HG3 -0.05 0.06 -0.22 -0.04 2.34 2.09 1xmwA1 TYR 8 H 0.22 0.07 0.03 -0.55 8.29 8.05 1xmwA1 TYR 8 HA -0.09 0.30 0.51 -0.75 4.56 4.53 1xmwA1 TYR 8 HB2 -0.07 -0.08 0.04 -0.04 3.06 2.91 1xmwA1 TYR 8 HB3 -0.07 0.04 -0.15 -0.04 2.98 2.76 1xmwA1 TYR 8 HD2 -0.05 -0.04 -0.16 -0.04 7.15 6.86 1xmwA1 TYR 8 HE2 -0.48 -0.01 -0.13 -0.04 6.85 6.19 1xmwA1 LYS 9 H -0.02 0.41 0.24 -0.55 8.42 8.50 1xmwA1 LYS 9 HA -0.05 0.15 0.67 -0.75 4.32 4.34 1xmwA1 LYS 9 HB2 0.03 -0.13 0.07 -0.04 1.87 1.79 1xmwA1 LYS 9 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 1xmwA1 LYS 9 HG2 -0.04 0.05 -0.20 -0.04 1.46 1.23 1xmwA1 LYS 9 HG3 -0.07 0.15 0.08 -0.04 1.46 1.57 1xmwA1 LYS 9 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1xmwA1 LYS 9 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.60 1xmwA1 LYS 9 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xmwA1 LYS 9 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1xmwA1 VAL 10 H -0.07 0.23 0.16 -0.55 8.24 8.01 1xmwA1 VAL 10 HA -0.08 0.20 0.83 -0.75 4.13 4.33 1xmwA1 VAL 10 HB -0.27 -0.01 0.02 -0.04 2.12 1.82 1xmwA1 VAL 10 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 1xmwA1 VAL 10 HG23 -0.70 0.09 -0.40 -0.04 0.95 -0.11 1xmwA1 SER 11 H -0.04 0.31 -0.00 -0.55 8.46 8.18 1xmwA1 SER 11 HA 0.00 0.15 0.72 -0.75 4.49 4.61 1xmwA1 SER 11 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 1xmwA1 SER 11 HB3 0.00 0.08 -0.15 -0.04 3.93 3.82 1xmwA1 ILE 12 H -0.01 0.17 0.05 -0.55 8.25 7.90 1xmwA1 ILE 12 HA -0.08 0.13 0.77 -0.75 4.18 4.25 1xmwA1 ILE 12 HB -0.04 -0.03 0.12 -0.04 1.89 1.89 1xmwA1 ILE 12 HG12 -0.24 0.05 -0.06 -0.04 1.49 1.19 1xmwA1 ILE 12 HG13 -0.14 -0.16 -0.08 -0.04 1.21 0.79 1xmwA1 ILE 12 HG23 -0.08 -0.03 -0.17 -0.04 0.93 0.61 1xmwA1 ILE 12 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1xmwA1 SER 13 H -0.04 0.26 0.06 -0.55 8.46 8.20 1xmwA1 SER 13 HA -0.02 0.18 0.87 -0.75 4.49 4.77 1xmwA1 SER 13 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.88 1xmwA1 SER 13 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.88 1xmwA1 GLY 14 H -0.01 0.22 0.07 -0.55 8.43 8.16 1xmwA1 GLY 14 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 1xmwA1 GLY 14 HA3 -0.00 0.02 0.51 -0.51 4.01 4.03 1xmwA1 THR 15 H 0.01 0.18 0.23 -0.55 8.28 8.15 1xmwA1 THR 15 HA 0.04 0.23 0.80 -0.75 4.39 4.70 1xmwA1 THR 15 HB 0.03 -0.05 0.17 -0.04 4.32 4.43 1xmwA1 THR 15 HG23 0.08 0.01 0.04 -0.04 1.22 1.30 1xmwA1 SER 16 H -0.01 0.27 -0.38 -0.55 8.46 7.79 1xmwA1 SER 16 HA 0.02 0.47 1.00 -0.75 4.49 5.23 1xmwA1 SER 16 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 1xmwA1 SER 16 HB3 -0.03 0.06 0.15 -0.04 3.93 4.07 1xmwA1 VAL 17 H -0.05 0.22 0.16 -0.55 8.24 8.01 1xmwA1 VAL 17 HA -0.15 0.10 0.78 -0.75 4.13 4.10 1xmwA1 VAL 17 HB -0.27 0.05 0.14 -0.04 2.12 1.99 1xmwA1 VAL 17 HG13 -0.38 -0.01 -0.14 -0.04 0.97 0.40 1xmwA1 VAL 17 HG23 -0.67 0.06 -0.41 -0.04 0.95 -0.12 1xmwA1 GLU 18 H -0.09 0.41 -0.04 -0.55 8.60 8.34 1xmwA1 GLU 18 HA -0.12 0.33 0.39 -0.75 4.29 4.14 1xmwA1 GLU 18 HB2 -0.08 -0.06 -0.08 -0.04 2.09 1.82 1xmwA1 GLU 18 HB3 -0.05 0.09 0.14 -0.04 1.99 2.13 1xmwA1 GLU 18 HG2 0.10 0.00 -0.37 -0.04 2.34 2.02 1xmwA1 GLU 18 HG3 -0.02 -0.04 -0.38 -0.04 2.34 1.86 1xmwA1 LEU 19 H -0.15 0.48 0.17 -0.55 8.37 8.32 1xmwA1 LEU 19 HA 0.06 0.33 0.93 -0.75 4.35 4.91 1xmwA1 LEU 19 HB2 0.43 -0.03 0.02 -0.04 1.64 2.02 1xmwA1 LEU 19 HB3 0.18 0.11 0.01 -0.04 1.64 1.90 1xmwA1 LEU 19 HG -0.17 0.19 0.01 -0.04 1.64 1.62 1xmwA1 LEU 19 HD13 -0.11 0.00 -0.06 -0.04 0.93 0.72 1xmwA1 LEU 19 HD23 -0.13 -0.00 -0.35 -0.04 0.89 0.37 1xmwA1 THR 20 H 0.10 0.32 0.13 -0.55 8.28 8.28 1xmwA1 THR 20 HA -0.10 0.31 0.87 -0.75 4.39 4.72 1xmwA1 THR 20 HB -0.11 0.01 0.13 -0.04 4.32 4.30 1xmwA1 THR 20 HG23 -0.77 0.01 -0.12 -0.04 1.22 0.29 1xmwA1 CYS 21 H 0.25 0.72 0.33 -0.55 8.50 9.25 1xmwA1 CYS 21 HA -0.80 -0.01 0.30 -0.75 4.58 3.31 1xmwA1 CYS 21 HB2 -0.39 0.08 0.10 -0.04 2.97 2.71 1xmwA1 CYS 21 HB3 -0.23 -0.00 0.06 -0.04 2.97 2.76 1xmwA1 PRO 22 HA -0.34 0.21 0.30 -0.51 4.44 4.11 1xmwA1 PRO 22 HB2 -0.30 0.01 0.05 -0.04 2.28 2.00 1xmwA1 PRO 22 HB3 -0.43 -0.12 -0.43 -0.04 2.02 1.01 1xmwA1 PRO 22 HG2 -0.53 0.02 -0.09 -0.04 2.03 1.39 1xmwA1 PRO 22 HG3 -0.75 -0.02 -0.12 -0.04 2.03 1.11 1xmwA1 PRO 22 HD2 -1.17 0.04 0.09 -0.04 3.68 2.60 1xmwA1 PRO 22 HD3 -3.01 0.07 0.02 -0.04 3.65 0.69 1xmwA1 LEU 23 H -0.27 0.58 -0.75 -0.55 8.37 7.38 1xmwA1 LEU 23 HA -0.14 0.09 0.52 -0.75 4.35 4.07 1xmwA1 LEU 23 HB2 -0.12 -0.12 0.06 -0.04 1.64 1.41 1xmwA1 LEU 23 HB3 -0.21 0.09 -0.47 -0.04 1.64 1.01 1xmwA1 LEU 23 HG -0.20 0.03 -0.33 -0.04 1.64 1.09 1xmwA1 LEU 23 HD13 -0.09 -0.06 -0.13 -0.04 0.93 0.61 1xmwA1 LEU 23 HD23 -0.27 -0.02 -0.24 -0.04 0.89 0.31 1xmwA1 ASP 24 H -0.08 0.06 0.06 -0.55 8.40 7.90 1xmwA1 ASP 24 HA -0.05 0.05 0.40 -0.75 4.63 4.27 1xmwA1 ASP 24 HB2 -0.04 -0.02 -0.01 -0.04 2.71 2.60 1xmwA1 ASP 24 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 1xmwA1 SER 25 H -0.01 0.08 0.15 -0.55 8.46 8.13 1xmwA1 SER 25 HA 0.02 0.07 0.46 -0.75 4.49 4.28 1xmwA1 SER 25 HB2 0.05 -0.04 0.09 -0.04 3.95 4.02 1xmwA1 SER 25 HB3 0.02 0.02 0.18 -0.04 3.93 4.11 1xmwA1 ASP 26 H 0.06 0.24 0.14 -0.55 8.40 8.29 1xmwA1 ASP 26 HA 0.02 0.16 0.90 -0.75 4.63 4.96 1xmwA1 ASP 26 HB2 0.01 0.14 0.01 -0.04 2.71 2.83 1xmwA1 ASP 26 HB3 0.06 -0.05 -0.02 -0.04 2.70 2.65 1xmwA1 GLU 27 H 0.03 0.21 0.13 -0.55 8.60 8.42 1xmwA1 GLU 27 HA 0.04 0.08 0.37 -0.75 4.29 4.03 1xmwA1 GLU 27 HB2 0.01 -0.02 0.18 -0.04 2.09 2.21 1xmwA1 GLU 27 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.97 1xmwA1 GLU 27 HG2 0.00 0.03 0.10 -0.04 2.34 2.43 1xmwA1 GLU 27 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 1xmwA1 ASN 28 H 0.03 -0.09 -0.66 -0.55 8.53 7.27 1xmwA1 ASN 28 HA -0.15 0.23 0.76 -0.75 4.76 4.85 1xmwA1 ASN 28 HB2 0.01 -0.09 0.02 -0.04 2.88 2.78 1xmwA1 ASN 28 HB3 0.02 0.01 0.15 -0.04 2.79 2.93 1xmwA1 ASN 28 HD21 -0.03 -0.20 -0.42 -0.04 7.03 6.34 1xmwA1 ASN 28 HD22 -0.05 0.03 -0.13 -0.04 7.74 7.55 1xmwA1 LEU 29 H 0.17 0.93 -0.13 -0.55 8.37 8.78 1xmwA1 LEU 29 HA 0.09 0.01 0.46 -0.75 4.35 4.15 1xmwA1 LEU 29 HB2 0.09 -0.31 0.23 -0.04 1.64 1.62 1xmwA1 LEU 29 HB3 0.24 0.26 0.09 -0.04 1.64 2.19 1xmwA1 LEU 29 HG 0.01 0.02 -0.40 -0.04 1.64 1.23 1xmwA1 LEU 29 HD13 -0.14 0.00 -0.17 -0.04 0.93 0.59 1xmwA1 LEU 29 HD23 0.29 -0.02 -0.41 -0.04 0.89 0.71 1xmwA1 LYS 30 H 0.12 0.67 0.52 -0.55 8.42 9.17 1xmwA1 LYS 30 HA 0.05 0.04 0.65 -0.75 4.32 4.30 1xmwA1 LYS 30 HB2 0.13 -0.03 0.20 -0.04 1.87 2.13 1xmwA1 LYS 30 HB3 0.13 -0.03 0.02 -0.04 1.79 1.87 1xmwA1 LYS 30 HG2 0.33 0.20 -0.09 -0.04 1.46 1.85 1xmwA1 LYS 30 HG3 0.14 -0.05 0.02 -0.04 1.46 1.53 1xmwA1 LYS 30 HD2 0.14 -0.04 -0.04 -0.04 1.69 1.70 1xmwA1 LYS 30 HD3 0.31 -0.03 -0.07 -0.04 1.68 1.84 1xmwA1 LYS 30 HE2 0.24 -0.02 -0.04 -0.04 2.99 3.12 1xmwA1 LYS 30 HE3 0.12 0.05 -0.01 -0.04 2.99 3.11 1xmwA1 TRP 31 H 0.18 0.16 0.22 -0.55 7.97 7.99 1xmwA1 TRP 31 HA 0.03 0.12 0.88 -0.75 4.62 4.89 1xmwA1 TRP 31 HB2 -0.05 0.03 0.22 -0.04 3.23 3.39 1xmwA1 TRP 31 HB3 0.08 -0.00 0.15 -0.04 3.23 3.42 1xmwA1 TRP 31 HD1 -0.06 0.11 -0.05 -0.04 7.22 7.17 1xmwA1 TRP 31 HE1 -0.03 0.27 -0.14 -0.04 10.20 10.27 1xmwA1 TRP 31 HE3 0.20 0.02 0.05 -0.04 7.59 7.82 1xmwA1 TRP 31 HZ2 -0.06 0.15 0.02 -0.04 7.44 7.51 1xmwA1 TRP 31 HZ3 0.07 -0.03 -0.08 -0.04 7.13 7.05 1xmwA1 TRP 31 HH2 0.08 -0.08 -0.35 -0.04 7.19 6.80 1xmwA1 GLU 32 H 0.40 0.37 0.44 -0.55 8.60 9.26 1xmwA1 GLU 32 HA 0.12 0.24 0.76 -0.75 4.29 4.66 1xmwA1 GLU 32 HB2 0.08 0.17 -0.16 -0.04 2.09 2.14 1xmwA1 GLU 32 HB3 0.06 -0.16 -0.17 -0.04 1.99 1.68 1xmwA1 GLU 32 HG2 0.08 -0.07 -0.49 -0.04 2.34 1.82 1xmwA1 GLU 32 HG3 0.13 0.14 -0.36 -0.04 2.34 2.20 1xmwA1 LYS 33 H -0.02 0.68 0.28 -0.55 8.42 8.80 1xmwA1 LYS 33 HA -1.09 0.24 1.05 -0.75 4.32 3.76 1xmwA1 LYS 33 HB2 -0.27 0.07 0.05 -0.04 1.87 1.67 1xmwA1 LYS 33 HB3 0.00 0.00 -0.12 -0.04 1.79 1.64 1xmwA1 LYS 33 HG2 -0.03 0.09 0.31 -0.04 1.46 1.78 1xmwA1 LYS 33 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 1xmwA1 LYS 33 HD2 0.10 -0.01 -0.05 -0.04 1.69 1.69 1xmwA1 LYS 33 HD3 0.08 -0.00 -0.10 -0.04 1.68 1.62 1xmwA1 LYS 33 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.89 1xmwA1 LYS 33 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1xmwA1 ASN 34 H -0.38 0.69 0.27 -0.55 8.53 8.57 1xmwA1 ASN 34 HA -0.00 -0.08 0.41 -0.75 4.76 4.33 1xmwA1 ASN 34 HB2 -0.06 0.21 -0.13 -0.04 2.88 2.86 1xmwA1 ASN 34 HB3 -0.02 -0.00 0.22 -0.04 2.79 2.94 1xmwA1 ASN 34 HD21 -0.02 0.19 -0.08 -0.04 7.03 7.08 1xmwA1 ASN 34 HD22 -0.05 -0.02 -0.15 -0.04 7.74 7.48 1xmwA1 GLY 35 H 0.00 -0.04 -0.64 -0.55 8.43 7.20 1xmwA1 GLY 35 HA2 0.12 -0.06 0.16 -0.51 4.01 3.72 1xmwA1 GLY 35 HA3 0.03 0.17 0.65 -0.51 4.01 4.36 1xmwA1 GLN 36 H -0.00 0.01 -0.15 -0.55 8.47 7.78 1xmwA1 GLN 36 HA 0.02 0.14 0.89 -0.75 4.36 4.65 1xmwA1 GLN 36 HB2 -0.01 0.31 0.06 -0.04 2.15 2.47 1xmwA1 GLN 36 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 1xmwA1 GLN 36 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.31 1xmwA1 GLN 36 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 1xmwA1 GLN 36 HE21 0.01 0.08 -0.09 -0.04 6.97 6.92 1xmwA1 GLN 36 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 1xmwA1 GLU 37 H 0.04 0.13 0.11 -0.55 8.60 8.33 1xmwA1 GLU 37 HA 0.09 0.27 0.66 -0.75 4.29 4.55 1xmwA1 GLU 37 HB2 0.05 -0.05 0.12 -0.04 2.09 2.17 1xmwA1 GLU 37 HB3 0.06 -0.01 -0.01 -0.04 1.99 1.99 1xmwA1 GLU 37 HG2 0.10 0.27 0.05 -0.04 2.34 2.71 1xmwA1 GLU 37 HG3 0.08 -0.04 -0.07 -0.04 2.34 2.26 1xmwA1 LEU 38 H 0.10 0.42 0.11 -0.55 8.37 8.46 1xmwA1 LEU 38 HA 0.05 0.23 0.85 -0.75 4.35 4.73 1xmwA1 LEU 38 HB2 0.04 -0.05 0.05 -0.04 1.64 1.65 1xmwA1 LEU 38 HB3 0.07 0.09 -0.13 -0.04 1.64 1.64 1xmwA1 LEU 38 HG 0.11 -0.02 0.20 -0.04 1.64 1.90 1xmwA1 LEU 38 HD13 0.02 -0.03 0.10 -0.04 0.93 0.98 1xmwA1 LEU 38 HD23 0.23 0.01 -0.23 -0.04 0.89 0.87 1xmwA1 PRO 39 HA 0.21 0.09 0.37 -0.51 4.44 4.59 1xmwA1 PRO 39 HB2 0.18 0.03 0.20 -0.04 2.28 2.66 1xmwA1 PRO 39 HB3 0.19 0.02 0.07 -0.04 2.02 2.26 1xmwA1 PRO 39 HG2 0.08 0.03 0.07 -0.04 2.03 2.17 1xmwA1 PRO 39 HG3 0.08 0.03 0.04 -0.04 2.03 2.14 1xmwA1 PRO 39 HD2 0.06 0.14 0.09 -0.04 3.68 3.93 1xmwA1 PRO 39 HD3 0.08 0.13 -0.18 -0.04 3.65 3.63 1xmwA1 GLN 40 H -0.07 0.57 0.11 -0.55 8.47 8.54 1xmwA1 GLN 40 HA 0.12 0.19 0.87 -0.75 4.36 4.79 1xmwA1 GLN 40 HB2 0.01 -0.01 0.04 -0.04 2.15 2.14 1xmwA1 GLN 40 HB3 0.03 -0.00 0.00 -0.04 2.02 2.00 1xmwA1 GLN 40 HG2 0.06 -0.02 -0.69 -0.04 2.40 1.71 1xmwA1 GLN 40 HG3 0.03 -0.01 -0.13 -0.04 2.39 2.25 1xmwA1 GLN 40 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1xmwA1 GLN 40 HE22 0.03 -0.02 0.01 -0.04 7.69 7.66 1xmwA1 LYS 41 H -0.06 0.18 0.16 -0.55 8.42 8.15 1xmwA1 LYS 41 HA 0.06 0.17 0.94 -0.75 4.32 4.74 1xmwA1 LYS 41 HB2 -0.10 -0.00 0.19 -0.04 1.87 1.91 1xmwA1 LYS 41 HB3 -0.05 0.01 0.07 -0.04 1.79 1.79 1xmwA1 LYS 41 HG2 -0.16 0.01 0.35 -0.04 1.46 1.62 1xmwA1 LYS 41 HG3 -0.31 0.03 0.21 -0.04 1.46 1.35 1xmwA1 LYS 41 HD2 -0.05 -0.05 0.06 -0.04 1.69 1.61 1xmwA1 LYS 41 HD3 -0.07 0.02 0.10 -0.04 1.68 1.69 1xmwA1 LYS 41 HE2 -0.20 0.01 0.10 -0.04 2.99 2.85 1xmwA1 LYS 41 HE3 -0.08 -0.02 0.08 -0.04 2.99 2.92 1xmwA1 HIS 42 H 0.32 0.23 -0.00 -0.55 8.41 8.41 1xmwA1 HIS 42 HA 0.27 0.36 0.70 -0.75 4.63 5.21 1xmwA1 HIS 42 HB2 0.08 0.02 0.11 -0.04 3.26 3.43 1xmwA1 HIS 42 HB3 0.11 -0.13 0.01 -0.04 3.20 3.15 1xmwA1 HIS 42 HD2 0.06 0.11 -0.38 -0.04 6.97 6.73 1xmwA1 HIS 42 HE1 0.08 -0.03 -0.12 -0.04 7.75 7.64 1xmwA1 ASP 43 H 0.06 0.25 -0.58 -0.55 8.40 7.59 1xmwA1 ASP 43 HA 0.13 0.08 0.69 -0.75 4.63 4.78 1xmwA1 ASP 43 HB2 -0.00 0.22 0.11 -0.04 2.71 3.00 1xmwA1 ASP 43 HB3 0.08 -0.11 0.09 -0.04 2.70 2.72 1xmwA1 LYS 44 H 0.12 0.10 0.15 -0.55 8.42 8.23 1xmwA1 LYS 44 HA 0.15 0.08 0.32 -0.75 4.32 4.12 1xmwA1 LYS 44 HB2 0.02 -0.10 0.14 -0.04 1.87 1.88 1xmwA1 LYS 44 HB3 0.01 -0.04 0.09 -0.04 1.79 1.80 1xmwA1 LYS 44 HG2 -0.40 -0.05 -0.13 -0.04 1.46 0.85 1xmwA1 LYS 44 HG3 -0.13 0.07 0.08 -0.04 1.46 1.44 1xmwA1 LYS 44 HD2 -0.11 0.20 0.02 -0.04 1.69 1.75 1xmwA1 LYS 44 HD3 -0.06 -0.13 -0.12 -0.04 1.68 1.33 1xmwA1 LYS 44 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 1xmwA1 LYS 44 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1xmwA1 HIS 45 H 0.15 -0.05 -0.43 -0.55 8.41 7.53 1xmwA1 HIS 45 HA 0.09 0.31 0.72 -0.75 4.63 5.00 1xmwA1 HIS 45 HB2 -0.02 -0.07 0.01 -0.04 3.26 3.14 1xmwA1 HIS 45 HB3 -0.06 -0.03 -0.20 -0.04 3.20 2.86 1xmwA1 HIS 45 HD2 0.00 0.02 -0.40 -0.04 6.97 6.55 1xmwA1 HIS 45 HE1 0.01 0.01 -0.09 -0.04 7.75 7.63 1xmwA1 LEU 46 H -0.21 0.73 0.25 -0.55 8.37 8.59 1xmwA1 LEU 46 HA -0.76 0.18 0.86 -0.75 4.35 3.88 1xmwA1 LEU 46 HB2 -3.73 0.08 0.06 -0.04 1.64 -2.00 1xmwA1 LEU 46 HB3 -1.03 -0.10 0.31 -0.04 1.64 0.78 1xmwA1 LEU 46 HG -0.52 0.00 -0.14 -0.04 1.64 0.95 1xmwA1 LEU 46 HD13 -0.67 0.01 0.04 -0.04 0.93 0.26 1xmwA1 LEU 46 HD23 -0.29 -0.01 0.02 -0.04 0.89 0.57 1xmwA1 VAL 47 H -0.22 0.22 0.04 -0.55 8.24 7.73 1xmwA1 VAL 47 HA -0.13 0.12 0.41 -0.75 4.13 3.78 1xmwA1 VAL 47 HB -0.10 0.02 0.10 -0.04 2.12 2.09 1xmwA1 VAL 47 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 1xmwA1 VAL 47 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.69 1xmwA1 LEU 48 H -0.09 0.17 0.17 -0.55 8.37 8.08 1xmwA1 LEU 48 HA -0.03 0.19 0.91 -0.75 4.35 4.67 1xmwA1 LEU 48 HB2 0.08 -0.12 0.25 -0.04 1.64 1.81 1xmwA1 LEU 48 HB3 0.20 0.04 0.01 -0.04 1.64 1.85 1xmwA1 LEU 48 HG -0.17 0.14 -0.35 -0.04 1.64 1.22 1xmwA1 LEU 48 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1xmwA1 LEU 48 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.76 1xmwA1 GLN 49 H -0.01 0.20 0.05 -0.55 8.47 8.16 1xmwA1 GLN 49 HA 0.01 -0.01 0.51 -0.75 4.36 4.13 1xmwA1 GLN 49 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 1xmwA1 GLN 49 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 1xmwA1 GLN 49 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.36 1xmwA1 GLN 49 HG3 -0.02 -0.07 -0.10 -0.04 2.39 2.16 1xmwA1 GLN 49 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 1xmwA1 GLN 49 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64 1xmwA1 ASP 50 H 0.03 0.10 0.19 -0.55 8.40 8.17 1xmwA1 ASP 50 HA 0.04 0.00 0.37 -0.75 4.63 4.29 1xmwA1 ASP 50 HB2 0.01 -0.10 -0.34 -0.04 2.71 2.24 1xmwA1 ASP 50 HB3 0.00 0.08 0.24 -0.04 2.70 2.98 1xmwA1 PHE 51 H 0.18 0.57 0.00 -0.55 8.34 8.53 1xmwA1 PHE 51 HA -0.01 0.07 0.32 -0.75 4.62 4.24 1xmwA1 PHE 51 HB2 -0.04 0.11 -0.08 -0.04 3.15 3.11 1xmwA1 PHE 51 HB3 -0.02 -0.07 -0.04 -0.04 3.06 2.88 1xmwA1 PHE 51 HD2 -0.04 -0.05 -0.16 -0.04 7.28 6.99 1xmwA1 PHE 51 HE2 -0.04 0.03 -0.08 -0.04 7.38 7.24 1xmwA1 PHE 51 HZ 0.02 0.12 -0.16 -0.04 7.32 7.26 1xmwA1 SER 52 H -0.24 0.30 0.25 -0.55 8.46 8.22 1xmwA1 SER 52 HA -0.05 0.14 0.59 -0.75 4.49 4.41 1xmwA1 SER 52 HB2 -0.15 0.01 0.28 -0.04 3.95 4.05 1xmwA1 SER 52 HB3 -0.09 -0.12 0.14 -0.04 3.93 3.82 1xmwA1 GLU 53 H 0.01 0.25 0.21 -0.55 8.60 8.52 1xmwA1 GLU 53 HA -0.01 0.07 0.22 -0.75 4.29 3.82 1xmwA1 GLU 53 HB2 0.07 0.03 0.09 -0.04 2.09 2.24 1xmwA1 GLU 53 HB3 0.14 0.16 0.30 -0.04 1.99 2.55 1xmwA1 GLU 53 HG2 0.02 -0.11 0.13 -0.04 2.34 2.33 1xmwA1 GLU 53 HG3 0.01 0.05 -0.15 -0.04 2.34 2.21 1xmwA1 VAL 54 H -0.06 -0.04 -0.52 -0.55 8.24 7.07 1xmwA1 VAL 54 HA -0.02 0.06 0.35 -0.75 4.13 3.77 1xmwA1 VAL 54 HB -0.05 -0.12 0.12 -0.04 2.12 2.03 1xmwA1 VAL 54 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1xmwA1 VAL 54 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.92 1xmwA1 GLU 55 H -0.10 0.04 0.03 -0.55 8.60 8.03 1xmwA1 GLU 55 HA -0.04 0.23 0.86 -0.75 4.29 4.59 1xmwA1 GLU 55 HB2 -0.06 -0.09 0.12 -0.04 2.09 2.02 1xmwA1 GLU 55 HB3 -0.05 0.04 0.00 -0.04 1.99 1.93 1xmwA1 GLU 55 HG2 -0.02 0.08 0.08 -0.04 2.34 2.44 1xmwA1 GLU 55 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.16 1xmwA1 ASP 56 H -0.26 0.48 0.08 -0.55 8.40 8.16 1xmwA1 ASP 56 HA -0.17 0.06 0.44 -0.75 4.63 4.21 1xmwA1 ASP 56 HB2 -0.57 -0.07 0.13 -0.04 2.71 2.15 1xmwA1 ASP 56 HB3 -2.02 -0.05 -0.41 -0.04 2.70 0.18 1xmwA1 SER 57 H -0.11 0.14 -0.69 -0.55 8.46 7.26 1xmwA1 SER 57 HA 0.29 0.16 0.81 -0.75 4.49 4.99 1xmwA1 SER 57 HB2 0.11 -0.09 0.14 -0.04 3.95 4.06 1xmwA1 SER 57 HB3 0.08 -0.10 0.17 -0.04 3.93 4.04 1xmwA1 GLY 58 H 0.13 0.50 0.32 -0.55 8.43 8.84 1xmwA1 GLY 58 HA2 -0.37 -0.02 0.31 -0.51 4.01 3.42 1xmwA1 GLY 58 HA3 -0.08 0.11 0.63 -0.51 4.01 4.16 1xmwA1 TYR 59 H -0.03 0.11 0.23 -0.55 8.29 8.05 1xmwA1 TYR 59 HA -0.03 0.34 0.82 -0.75 4.56 4.93 1xmwA1 TYR 59 HB2 -0.07 -0.05 0.12 -0.04 3.06 3.02 1xmwA1 TYR 59 HB3 0.14 -0.04 0.04 -0.04 2.98 3.07 1xmwA1 TYR 59 HD2 -0.09 -0.01 -0.08 -0.04 7.15 6.93 1xmwA1 TYR 59 HE2 0.01 0.02 -0.04 -0.04 6.85 6.79 1xmwA1 TYR 60 H 0.22 0.24 0.45 -0.55 8.29 8.65 1xmwA1 TYR 60 HA 0.12 0.18 0.88 -0.75 4.56 4.99 1xmwA1 TYR 60 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 1xmwA1 TYR 60 HB3 0.15 -0.01 0.04 -0.04 2.98 3.12 1xmwA1 TYR 60 HD2 0.24 -0.01 -0.05 -0.04 7.15 7.29 1xmwA1 TYR 60 HE2 0.13 0.05 -0.05 -0.04 6.85 6.93 1xmwA1 VAL 61 H 0.12 0.41 0.33 -0.55 8.24 8.56 1xmwA1 VAL 61 HA -0.34 0.13 0.71 -0.75 4.13 3.88 1xmwA1 VAL 61 HB -0.43 0.03 -0.05 -0.04 2.12 1.62 1xmwA1 VAL 61 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.64 1xmwA1 VAL 61 HG23 -0.56 0.00 0.18 -0.04 0.95 0.53 1xmwA1 CYS 62 H -0.52 0.25 0.26 -0.55 8.50 7.94 1xmwA1 CYS 62 HA -0.38 0.27 1.02 -0.75 4.58 4.74 1xmwA1 CYS 62 HB2 -0.90 0.03 -0.09 -0.04 2.97 1.97 1xmwA1 CYS 62 HB3 -2.14 -0.00 -0.09 -0.04 2.97 0.69 1xmwA1 TYR 63 H -0.15 0.77 0.36 -0.55 8.29 8.73 1xmwA1 TYR 63 HA -0.15 0.13 0.76 -0.75 4.56 4.56 1xmwA1 TYR 63 HB2 -0.07 -0.00 -0.04 -0.04 3.06 2.91 1xmwA1 TYR 63 HB3 -0.07 0.03 0.06 -0.04 2.98 2.96 1xmwA1 TYR 63 HD2 -0.11 -0.03 -0.07 -0.04 7.15 6.90 1xmwA1 TYR 63 HE2 -0.19 -0.12 -0.27 -0.04 6.85 6.23 1xmwA1 THR 64 H 0.08 0.50 0.29 -0.55 8.28 8.60 1xmwA1 THR 64 HA 0.05 0.27 0.90 -0.75 4.39 4.85 1xmwA1 THR 64 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1xmwA1 THR 64 HG23 -0.05 0.06 -0.22 -0.04 1.22 0.97 1xmwA1 PRO 65 HA 0.01 0.15 0.39 -0.51 4.44 4.48 1xmwA1 PRO 65 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 1xmwA1 PRO 65 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1xmwA1 PRO 65 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 1xmwA1 PRO 65 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1xmwA1 PRO 65 HD2 0.02 0.03 0.15 -0.04 3.68 3.83 1xmwA1 PRO 65 HD3 0.04 0.28 0.11 -0.04 3.65 4.04 1xmwA1 ALA 66 H 0.01 -0.10 -0.47 -0.55 8.40 7.29 1xmwA1 ALA 66 HA -0.00 0.24 0.82 -0.75 4.34 4.65 1xmwA1 ALA 66 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.29 1xmwA1 SER 67 H 0.00 -0.09 -0.17 -0.55 8.46 7.65 1xmwA1 SER 67 HA -0.01 0.23 0.88 -0.75 4.49 4.83 1xmwA1 SER 67 HB2 -0.05 0.08 -0.01 -0.04 3.95 3.93 1xmwA1 SER 67 HB3 -0.03 -0.05 -0.09 -0.04 3.93 3.72 1xmwA1 ASN 68 H 0.01 0.25 -0.02 -0.55 8.53 8.23 1xmwA1 ASN 68 HA 0.24 0.15 0.92 -0.75 4.76 5.32 1xmwA1 ASN 68 HB2 0.01 0.03 -0.10 -0.04 2.88 2.78 1xmwA1 ASN 68 HB3 0.00 -0.00 0.15 -0.04 2.79 2.90 1xmwA1 ASN 68 HD21 -0.09 0.05 -0.04 -0.04 7.03 6.92 1xmwA1 ASN 68 HD22 -0.37 -0.01 -0.06 -0.04 7.74 7.25 1xmwA1 LYS 69 H 0.20 0.28 0.06 -0.55 8.42 8.42 1xmwA1 LYS 69 HA 0.00 0.15 0.88 -0.75 4.32 4.60 1xmwA1 LYS 69 HB2 -0.10 -0.03 -0.09 -0.04 1.87 1.62 1xmwA1 LYS 69 HB3 -0.12 0.03 -0.02 -0.04 1.79 1.63 1xmwA1 LYS 69 HG2 -0.07 0.01 -0.08 -0.04 1.46 1.28 1xmwA1 LYS 69 HG3 -0.04 0.04 0.01 -0.04 1.46 1.44 1xmwA1 LYS 69 HD2 -0.10 0.03 -0.12 -0.04 1.69 1.46 1xmwA1 LYS 69 HD3 -0.06 0.00 -0.07 -0.04 1.68 1.51 1xmwA1 LYS 69 HE2 -0.03 0.08 -0.13 -0.04 2.99 2.87 1xmwA1 LYS 69 HE3 -0.03 -0.15 -0.46 -0.04 2.99 2.30 1xmwA1 ASN 70 H -0.03 0.18 0.06 -0.55 8.53 8.19 1xmwA1 ASN 70 HA -0.01 0.04 0.44 -0.75 4.76 4.48 1xmwA1 ASN 70 HB2 -0.15 0.07 0.28 -0.04 2.88 3.04 1xmwA1 ASN 70 HB3 -0.68 -0.10 0.23 -0.04 2.79 2.21 1xmwA1 ASN 70 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 1xmwA1 ASN 70 HD22 0.13 0.01 -0.01 -0.04 7.74 7.83 1xmwA1 THR 71 H -0.23 0.29 0.37 -0.55 8.28 8.16 1xmwA1 THR 71 HA -0.13 0.40 0.96 -0.75 4.39 4.87 1xmwA1 THR 71 HB -0.09 -0.01 -0.28 -0.04 4.32 3.89 1xmwA1 THR 71 HG23 -0.14 0.05 0.15 -0.04 1.22 1.24 1xmwA1 TYR 72 H 0.17 0.36 0.42 -0.55 8.29 8.68 1xmwA1 TYR 72 HA -0.04 0.25 0.97 -0.75 4.56 4.99 1xmwA1 TYR 72 HB2 0.17 -0.01 0.17 -0.04 3.06 3.34 1xmwA1 TYR 72 HB3 0.15 -0.02 0.03 -0.04 2.98 3.09 1xmwA1 TYR 72 HD2 0.05 -0.01 -0.11 -0.04 7.15 7.05 1xmwA1 TYR 72 HE2 0.11 -0.03 -0.11 -0.04 6.85 6.77 1xmwA1 LEU 73 H 0.10 0.19 0.34 -0.55 8.37 8.46 1xmwA1 LEU 73 HA 0.12 0.33 1.04 -0.75 4.35 5.08 1xmwA1 LEU 73 HB2 -0.49 -0.01 -0.09 -0.04 1.64 1.02 1xmwA1 LEU 73 HB3 -0.40 0.21 0.23 -0.04 1.64 1.65 1xmwA1 LEU 73 HG 0.07 0.03 -0.46 -0.04 1.64 1.24 1xmwA1 LEU 73 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.64 1xmwA1 LEU 73 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1xmwA1 TYR 74 H 0.33 0.62 0.34 -0.55 8.29 9.03 1xmwA1 TYR 74 HA -0.23 0.19 0.63 -0.75 4.56 4.39 1xmwA1 TYR 74 HB2 0.17 0.05 0.16 -0.04 3.06 3.39 1xmwA1 TYR 74 HB3 0.16 -0.23 0.28 -0.04 2.98 3.16 1xmwA1 TYR 74 HD2 -0.02 0.03 -0.26 -0.04 7.15 6.86 1xmwA1 TYR 74 HE2 -0.04 0.04 -0.12 -0.04 6.85 6.70 1xmwA1 LEU 75 H 0.14 0.59 0.38 -0.55 8.37 8.93 1xmwA1 LEU 75 HA 0.19 0.12 0.75 -0.75 4.35 4.67 1xmwA1 LEU 75 HB2 0.08 -0.01 -0.01 -0.04 1.64 1.66 1xmwA1 LEU 75 HB3 0.19 0.07 0.20 -0.04 1.64 2.06 1xmwA1 LEU 75 HG -0.05 -0.05 -0.24 -0.04 1.64 1.26 1xmwA1 LEU 75 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1xmwA1 LEU 75 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.51 1xmwA1 LYS 76 H 0.05 0.51 0.28 -0.55 8.42 8.71 1xmwA1 LYS 76 HA 0.11 0.17 0.94 -0.75 4.32 4.79 1xmwA1 LYS 76 HB2 -0.42 0.03 -0.14 -0.04 1.87 1.30 1xmwA1 LYS 76 HB3 -0.38 -0.11 0.27 -0.04 1.79 1.53 1xmwA1 LYS 76 HG2 -0.14 -0.02 -0.06 -0.04 1.46 1.20 1xmwA1 LYS 76 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 1xmwA1 LYS 76 HD2 -0.10 0.02 -0.09 -0.04 1.69 1.48 1xmwA1 LYS 76 HD3 -1.03 -0.03 -0.08 -0.04 1.68 0.51 1xmwA1 LYS 76 HE2 -0.13 -0.04 -0.07 -0.04 2.99 2.71 1xmwA1 LYS 76 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.84 1xmwA1 ALA 77 H 0.23 0.23 0.04 -0.55 8.40 8.35 1xmwA1 ALA 77 HA -0.02 0.15 0.90 -0.75 4.34 4.62 1xmwA1 ALA 77 HB3 -0.34 0.01 -0.08 -0.04 1.41 0.96 1xmwA1 ARG 78 H 0.02 0.20 0.09 -0.55 8.46 8.21 1xmwA1 ARG 78 HA 0.10 0.11 0.90 -0.75 4.34 4.69 1xmwA1 ARG 78 HB2 0.04 0.05 -0.17 -0.04 1.90 1.78 1xmwA1 ARG 78 HB3 0.03 0.02 0.14 -0.04 1.80 1.95 1xmwA1 ARG 78 HG2 0.03 -0.04 -0.18 -0.04 1.67 1.44 1xmwA1 ARG 78 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.61 1xmwA1 ARG 78 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.15 1xmwA1 ARG 78 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1xmwA1 VAL 79 H 0.12 0.20 0.07 -0.55 8.24 8.08 1xmwA1 VAL 79 HA 0.04 0.11 0.76 -0.75 4.13 4.28 1xmwA1 VAL 79 HB 0.06 -0.05 0.04 -0.04 2.12 2.12 1xmwA1 VAL 79 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1xmwA1 VAL 79 HG23 0.20 -0.05 0.03 -0.04 0.95 1.09 1xmwA1 GLY 80 H 0.03 0.14 -0.05 -0.55 8.43 8.00 1xmwA1 GLY 80 HA2 0.02 0.18 0.71 -0.51 4.01 4.42 1xmwA1 GLY 80 HA3 0.02 -0.04 0.34 -0.51 4.01 3.82 1xmwA1 SER 81 H 0.01 0.22 0.12 -0.55 8.46 8.26 1xmwA1 SER 81 HA 0.01 0.07 0.65 -0.75 4.49 4.46 1xmwA1 SER 81 HB2 0.01 0.05 -0.00 -0.04 3.95 3.96 1xmwA1 SER 81 HB3 0.01 0.02 -0.35 -0.04 3.93 3.57 1xmwA1 ALA 82 H 0.01 0.11 0.10 -0.55 8.40 8.07 1xmwA1 ALA 82 HA 0.01 -0.02 0.52 -0.75 4.34 4.10 1xmwA1 ALA 82 HB3 0.00 0.00 0.12 -0.04 1.41 1.49 1xmwA1 ASP 83 H 0.00 0.05 0.23 -0.55 8.40 8.13 1xmwA1 ASP 83 HA 0.00 -0.03 0.35 -0.75 4.63 4.21 1xmwA1 ASP 83 HB2 0.00 0.26 -0.23 -0.04 2.71 2.71 1xmwA1 ASP 83 HB3 0.00 -0.10 0.20 -0.04 2.70 2.76 1xmwA1 ASP 84 H 0.00 0.05 0.16 -0.55 8.40 8.06 1xmwA1 ASP 84 HA 0.00 0.14 0.69 -0.75 4.63 4.71 1xmwA1 ASP 84 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 1xmwA1 ASP 84 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.64 1xmwA1 ALA 85 H 0.00 0.06 0.04 -0.55 8.40 7.96 1xmwA1 ALA 85 HA 0.00 0.13 0.66 -0.75 4.34 4.37 1xmwA1 ALA 85 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 1xmwA1 LYS 86 H 0.00 0.04 0.11 -0.55 8.42 8.02 1xmwA1 LYS 86 HA 0.00 0.11 0.42 -0.75 4.32 4.10 1xmwA1 LYS 86 HB2 0.00 -0.01 0.16 -0.04 1.87 1.97 1xmwA1 LYS 86 HB3 0.00 0.05 0.08 -0.04 1.79 1.87 1xmwA1 LYS 86 HG2 0.00 0.01 0.18 -0.04 1.46 1.61 1xmwA1 LYS 86 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1xmwA1 LYS 86 HD2 0.00 0.00 0.06 -0.04 1.69 1.71 1xmwA1 LYS 86 HD3 0.00 0.11 0.15 -0.04 1.68 1.89 1xmwA1 LYS 86 HE2 0.00 -0.00 0.04 -0.04 2.99 2.98 1xmwA1 LYS 86 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 1xmwA1 LYS 87 H 0.00 0.20 0.19 -0.55 8.42 8.26 1xmwA1 LYS 87 HA 0.00 0.17 0.70 -0.75 4.32 4.44 1xmwA1 LYS 87 HB2 0.00 0.02 -0.23 -0.04 1.87 1.62 1xmwA1 LYS 87 HB3 0.00 -0.04 -0.06 -0.04 1.79 1.65 1xmwA1 LYS 87 HG2 0.00 -0.08 -0.02 -0.04 1.46 1.32 1xmwA1 LYS 87 HG3 0.00 0.12 0.06 -0.04 1.46 1.60 1xmwA1 LYS 87 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1xmwA1 LYS 87 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1xmwA1 LYS 87 HE2 0.00 -0.06 -0.06 -0.04 2.99 2.83 1xmwA1 LYS 87 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1xmwA1 ASP 88 H 0.00 0.23 -0.02 -0.55 8.40 8.06 1xmwA1 ASP 88 HA -0.00 0.09 0.70 -0.75 4.63 4.66 1xmwA1 ASP 88 HB2 -0.00 -0.02 -0.39 -0.04 2.71 2.26 1xmwA1 ASP 88 HB3 -0.00 0.05 0.02 -0.04 2.70 2.74 1xmwA1 ALA 89 H -0.00 0.18 0.06 -0.55 8.40 8.10 1xmwA1 ALA 89 HA 0.00 0.10 0.39 -0.75 4.34 4.08 1xmwA1 ALA 89 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1xmwA1 ALA 90 H -0.00 0.00 -0.35 -0.55 8.40 7.51 1xmwA1 ALA 90 HA -0.00 0.07 0.38 -0.75 4.34 4.04 1xmwA1 ALA 90 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 1xmwA1 LYS 91 H -0.00 0.59 0.19 -0.55 8.42 8.64 1xmwA1 LYS 91 HA -0.00 0.12 0.78 -0.75 4.32 4.47 1xmwA1 LYS 91 HB2 -0.00 0.10 -0.05 -0.04 1.87 1.87 1xmwA1 LYS 91 HB3 0.00 0.00 0.23 -0.04 1.79 1.98 1xmwA1 LYS 91 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1xmwA1 LYS 91 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1xmwA1 LYS 91 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.60 1xmwA1 LYS 91 HD3 0.00 0.06 -0.04 -0.04 1.68 1.65 1xmwA1 LYS 91 HE2 0.00 0.00 -0.02 -0.04 2.99 2.92 1xmwA1 LYS 91 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1xmwA1 LYS 92 H -0.00 0.14 -0.20 -0.55 8.42 7.80 1xmwA1 LYS 92 HA -0.00 0.19 0.65 -0.75 4.32 4.40 1xmwA1 LYS 92 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 1xmwA1 LYS 92 HB3 -0.00 -0.12 0.11 -0.04 1.79 1.73 1xmwA1 LYS 92 HG2 -0.00 0.07 0.00 -0.04 1.46 1.49 1xmwA1 LYS 92 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 1xmwA1 LYS 92 HD2 -0.00 -0.09 -0.13 -0.04 1.69 1.43 1xmwA1 LYS 92 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 1xmwA1 LYS 92 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1xmwA1 LYS 92 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xmwA1 ASP 93 H -0.00 0.04 0.07 -0.55 8.40 7.95 1xmwA1 ASP 93 HA -0.00 0.00 0.32 -0.75 4.63 4.20 1xmwA1 ASP 93 HB2 -0.00 -0.07 -0.37 -0.04 2.71 2.23 1xmwA1 ASP 93 HB3 -0.00 0.15 0.15 -0.04 2.70 2.97 1xmwA1 ASP 94 H -0.00 0.07 0.00 -0.55 8.40 7.92 1xmwA1 ASP 94 HA -0.00 0.18 0.73 -0.75 4.63 4.79 1xmwA1 ASP 94 HB2 -0.00 -0.01 -0.00 -0.04 2.71 2.65 1xmwA1 ASP 94 HB3 -0.00 0.01 0.15 -0.04 2.70 2.82 1xmwA1 ALA 95 H -0.00 0.26 0.09 -0.55 8.40 8.20 1xmwA1 ALA 95 HA -0.00 0.23 0.80 -0.75 4.34 4.61 1xmwA1 ALA 95 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 1xmwA1 LYS 96 H 0.00 0.09 -0.11 -0.55 8.42 7.84 1xmwA1 LYS 96 HA 0.00 0.13 0.49 -0.75 4.32 4.18 1xmwA1 LYS 96 HB2 0.00 -0.02 0.10 -0.04 1.87 1.90 1xmwA1 LYS 96 HB3 0.00 0.00 0.02 -0.04 1.79 1.77 1xmwA1 LYS 96 HG2 0.00 0.03 0.13 -0.04 1.46 1.58 1xmwA1 LYS 96 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 1xmwA1 LYS 96 HD2 0.00 0.02 -0.30 -0.04 1.69 1.37 1xmwA1 LYS 96 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 1xmwA1 LYS 96 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xmwA1 LYS 96 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1xmwA1 LYS 97 H 0.00 0.03 -0.27 -0.55 8.42 7.63 1xmwA1 LYS 97 HA 0.00 0.18 0.80 -0.75 4.32 4.55 1xmwA1 LYS 97 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 1xmwA1 LYS 97 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 1xmwA1 LYS 97 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1xmwA1 LYS 97 HG3 0.00 -0.02 0.14 -0.04 1.46 1.54 1xmwA1 LYS 97 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1xmwA1 LYS 97 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1xmwA1 LYS 97 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 1xmwA1 LYS 97 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 1xmwA1 ASP 98 H 0.00 0.27 0.06 -0.55 8.40 8.18 1xmwA1 ASP 98 HA 0.00 0.13 0.89 -0.75 4.63 4.90 1xmwA1 ASP 98 HB2 0.00 0.04 0.00 -0.04 2.71 2.71 1xmwA1 ASP 98 HB3 0.00 0.08 -0.12 -0.04 2.70 2.62 1xmwA1 ASP 99 H 0.00 0.11 0.17 -0.55 8.40 8.14 1xmwA1 ASP 99 HA 0.00 0.20 0.75 -0.75 4.63 4.83 1xmwA1 ASP 99 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 1xmwA1 ASP 99 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 1xmwA1 ALA 100 H 0.00 0.06 0.14 -0.55 8.40 8.05 1xmwA1 ALA 100 HA 0.00 0.21 0.92 -0.75 4.34 4.72 1xmwA1 ALA 100 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 1xmwA1 LYS 101 H 0.00 0.15 0.11 -0.55 8.42 8.13 1xmwA1 LYS 101 HA 0.00 0.23 0.82 -0.75 4.32 4.62 1xmwA1 LYS 101 HB2 0.00 0.04 -0.23 -0.04 1.87 1.64 1xmwA1 LYS 101 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 1xmwA1 LYS 101 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1xmwA1 LYS 101 HG3 0.00 -0.00 0.19 -0.04 1.46 1.61 1xmwA1 LYS 101 HD2 0.00 0.01 0.11 -0.04 1.69 1.77 1xmwA1 LYS 101 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1xmwA1 LYS 101 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1xmwA1 LYS 101 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1xmwA1 LYS 102 H 0.00 -0.08 0.01 -0.55 8.42 7.80 1xmwA1 LYS 102 HA 0.01 0.24 0.57 -0.75 4.32 4.38 1xmwA1 LYS 102 HB2 0.00 -0.20 -0.10 -0.04 1.87 1.54 1xmwA1 LYS 102 HB3 0.00 0.16 0.12 -0.04 1.79 2.04 1xmwA1 LYS 102 HG2 0.01 0.05 0.14 -0.04 1.46 1.62 1xmwA1 LYS 102 HG3 0.00 0.11 -0.10 -0.04 1.46 1.43 1xmwA1 LYS 102 HD2 0.00 -0.09 -0.11 -0.04 1.69 1.45 1xmwA1 LYS 102 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 1xmwA1 LYS 102 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 1xmwA1 LYS 102 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1xmwA1 ASP 103 H 0.01 0.13 0.02 -0.55 8.40 8.01 1xmwA1 ASP 103 HA 0.01 0.03 0.32 -0.75 4.63 4.24 1xmwA1 ASP 103 HB2 0.01 0.02 -0.60 -0.04 2.71 2.10 1xmwA1 ASP 103 HB3 0.01 0.09 0.23 -0.04 2.70 2.99 1xmwA1 GLY 104 H 0.00 -0.33 -0.40 -0.55 8.43 7.15 1xmwA1 GLY 104 HA2 0.00 -0.08 0.26 -0.51 4.01 3.69 1xmwA1 GLY 104 HA3 0.00 0.28 0.88 -0.51 4.01 4.66 1xmwA1 SER 105 H 0.00 -0.33 -0.02 -0.55 8.46 7.57 1xmwA1 SER 105 HA 0.00 -0.02 0.32 -0.75 4.49 4.03 1xmwA1 SER 105 HB2 -0.00 -0.06 -0.32 -0.04 3.95 3.53 1xmwA1 SER 105 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1xmwA1 GLN 106 H -0.00 0.08 0.09 -0.55 8.47 8.10 1xmwA1 GLN 106 HA -0.00 0.31 0.81 -0.75 4.36 4.72 1xmwA1 GLN 106 HB2 -0.00 0.02 0.14 -0.04 2.15 2.26 1xmwA1 GLN 106 HB3 0.00 0.02 -0.11 -0.04 2.02 1.89 1xmwA1 GLN 106 HG2 -0.00 -0.03 -0.00 -0.04 2.40 2.33 1xmwA1 GLN 106 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.30 1xmwA1 GLN 106 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1xmwA1 GLN 106 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 1xmwA1 THR 107 H -0.00 0.28 -0.04 -0.55 8.28 7.96 1xmwA1 THR 107 HA -0.01 0.07 0.54 -0.75 4.39 4.24 1xmwA1 THR 107 HB -0.01 0.00 0.05 -0.04 4.32 4.33 1xmwA1 THR 107 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.16 1xmwA1 ASN 108 H -0.01 0.23 -0.05 -0.55 8.53 8.15 1xmwA1 ASN 108 HA -0.02 0.07 0.42 -0.75 4.76 4.48 1xmwA1 ASN 108 HB2 -0.02 -0.06 -0.03 -0.04 2.88 2.74 1xmwA1 ASN 108 HB3 -0.01 0.16 -0.27 -0.04 2.79 2.62 1xmwA1 ASN 108 HD21 -0.02 0.05 -0.38 -0.04 7.03 6.64 1xmwA1 ASN 108 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.60 1xmwA1 LYS 109 H -0.03 0.07 -0.01 -0.55 8.42 7.90 1xmwA1 LYS 109 HA -0.02 0.23 0.80 -0.75 4.32 4.58 1xmwA1 LYS 109 HB2 -0.02 -0.04 -0.03 -0.04 1.87 1.74 1xmwA1 LYS 109 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 1xmwA1 LYS 109 HG2 -0.00 0.15 0.12 -0.04 1.46 1.68 1xmwA1 LYS 109 HG3 -0.00 -0.01 -0.17 -0.04 1.46 1.24 1xmwA1 LYS 109 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1xmwA1 LYS 109 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1xmwA1 LYS 109 HE2 0.01 0.07 0.04 -0.04 2.99 3.07 1xmwA1 LYS 109 HE3 0.03 -0.03 0.00 -0.04 2.99 2.96 1xmwA1 ALA 110 H -0.04 0.23 0.14 -0.55 8.40 8.18 1xmwA1 ALA 110 HA -0.10 0.06 0.53 -0.75 4.34 4.08 1xmwA1 ALA 110 HB3 -0.12 0.02 -0.10 -0.04 1.41 1.17 1xmwA1 LYS 111 H -0.11 0.07 0.09 -0.55 8.42 7.91 1xmwA1 LYS 111 HA -0.09 0.15 0.44 -0.75 4.32 4.07 1xmwA1 LYS 111 HB2 -0.06 0.03 0.15 -0.04 1.87 1.96 1xmwA1 LYS 111 HB3 -0.05 0.10 -0.21 -0.04 1.79 1.59 1xmwA1 LYS 111 HG2 -0.05 -0.11 -0.24 -0.04 1.46 1.01 1xmwA1 LYS 111 HG3 -0.06 0.03 -0.22 -0.04 1.46 1.17 1xmwA1 LYS 111 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 1xmwA1 LYS 111 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1xmwA1 LYS 111 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1xmwA1 LYS 111 HE3 -0.04 -0.00 -0.12 -0.04 2.99 2.80 1xmwA1 ARG 112 H -0.19 -0.02 0.02 -0.55 8.46 7.72 1xmwA1 ARG 112 HA -0.13 0.12 0.45 -0.75 4.34 4.03 1xmwA1 ARG 112 HB2 -0.30 -0.01 0.10 -0.04 1.90 1.64 1xmwA1 ARG 112 HB3 -0.57 -0.08 0.12 -0.04 1.80 1.23 1xmwA1 ARG 112 HG2 -0.07 0.01 -0.01 -0.04 1.67 1.56 1xmwA1 ARG 112 HG3 -0.04 0.03 0.03 -0.04 1.67 1.65 1xmwA1 ARG 112 HD2 0.20 -0.02 0.05 -0.04 3.22 3.42 1xmwA1 ARG 112 HD3 -0.01 0.01 0.08 -0.04 3.22 3.26 1xmwA1 ALA 113 H -0.39 0.07 0.09 -0.55 8.40 7.62 1xmwA1 ALA 113 HA -0.13 0.04 0.40 -0.75 4.34 3.89 1xmwA1 ALA 113 HB3 -0.17 0.01 0.19 -0.04 1.41 1.40 1xmwA1 LEU 114 H -0.90 0.01 0.05 -0.55 8.37 6.99 1xmwA1 LEU 114 HA -0.10 0.47 1.05 -0.75 4.35 5.01 1xmwA1 LEU 114 HB2 0.10 -0.10 -0.04 -0.04 1.64 1.56 1xmwA1 LEU 114 HB3 0.17 -0.06 -0.08 -0.04 1.64 1.63 1xmwA1 LEU 114 HG 0.03 0.20 -0.08 -0.04 1.64 1.75 1xmwA1 LEU 114 HD13 0.16 0.05 -0.29 -0.04 0.93 0.80 1xmwA1 LEU 114 HD23 0.23 -0.00 -0.24 -0.04 0.89 0.84 1xmwA1 GLU 115 H -0.05 0.64 0.33 -0.55 8.60 8.97 1xmwA1 GLU 115 HA -0.08 0.04 0.57 -0.75 4.29 4.06 1xmwA1 GLU 115 HB2 -0.18 0.05 -0.49 -0.04 2.09 1.43 1xmwA1 GLU 115 HB3 -0.08 0.02 -0.12 -0.04 1.99 1.77 1xmwA1 GLU 115 HG2 -0.08 0.01 -0.19 -0.04 2.34 2.04 1xmwA1 GLU 115 HG3 -0.04 0.05 -0.13 -0.04 2.34 2.18 1xmwA1 VAL 116 H 0.11 0.19 0.13 -0.55 8.24 8.11 1xmwA1 VAL 116 HA 0.06 0.33 1.16 -0.75 4.13 4.93 1xmwA1 VAL 116 HB 0.21 -0.04 -0.15 -0.04 2.12 2.10 1xmwA1 VAL 116 HG13 0.57 -0.01 -0.02 -0.04 0.97 1.48 1xmwA1 VAL 116 HG23 0.10 0.05 -0.17 -0.04 0.95 0.89 1xmwA1 LEU 117 H 0.06 0.44 0.33 -0.55 8.37 8.65 1xmwA1 LEU 117 HA 0.17 0.19 0.88 -0.75 4.35 4.84 1xmwA1 LEU 117 HB2 0.05 0.02 -0.21 -0.04 1.64 1.45 1xmwA1 LEU 117 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.59 1xmwA1 LEU 117 HG 0.08 -0.12 0.07 -0.04 1.64 1.63 1xmwA1 LEU 117 HD13 0.05 0.02 -0.06 -0.04 0.93 0.90 1xmwA1 LEU 117 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 1xmwA1 GLU 118 H 0.11 0.20 0.08 -0.55 8.60 8.44 1xmwA1 GLU 118 HA 0.02 0.37 1.09 -0.75 4.29 5.02 1xmwA1 GLU 118 HB2 0.09 -0.00 0.17 -0.04 2.09 2.31 1xmwA1 GLU 118 HB3 0.05 -0.03 -0.04 -0.04 1.99 1.93 1xmwA1 GLU 118 HG2 0.08 0.01 -0.16 -0.04 2.34 2.23 1xmwA1 GLU 118 HG3 0.06 0.01 -0.62 -0.04 2.34 1.75 1xmwA1 ALA 119 H 0.01 0.52 0.19 -0.55 8.40 8.58 1xmwA1 ALA 119 HA 0.02 0.15 0.94 -0.75 4.34 4.70 1xmwA1 ALA 119 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1xmwA1 GLU 120 H 0.01 0.18 0.14 -0.55 8.60 8.38 1xmwA1 GLU 120 HA 0.00 0.04 0.34 -0.75 4.29 3.92 1xmwA1 GLU 120 HB2 0.00 -0.06 -0.42 -0.04 2.09 1.57 1xmwA1 GLU 120 HB3 -0.00 0.09 0.21 -0.04 1.99 2.24 1xmwA1 GLU 120 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 1xmwA1 GLU 120 HG3 0.00 -0.02 0.04 -0.04 2.34 2.33 1xmwA1 ASP 121 H 0.01 0.07 -0.20 -0.55 8.40 7.74 1xmwA1 ASP 121 HA 0.00 -0.04 0.23 -0.75 4.63 4.07 1xmwA1 ASP 121 HB2 -0.00 -0.05 -0.54 -0.04 2.71 2.08 1xmwA1 ASP 121 HB3 -0.01 0.05 0.16 -0.04 2.70 2.87 1xmwA1 LYS 122 H -0.01 0.27 -0.77 -0.55 8.42 7.36 1xmwA1 LYS 122 HA -0.04 0.33 1.06 -0.75 4.32 4.92 1xmwA1 LYS 122 HB2 -0.02 0.10 -0.10 -0.04 1.87 1.81 1xmwA1 LYS 122 HB3 -0.02 0.02 0.05 -0.04 1.79 1.80 1xmwA1 LYS 122 HG2 -0.03 -0.09 -0.01 -0.04 1.46 1.29 1xmwA1 LYS 122 HG3 -0.04 -0.04 0.22 -0.04 1.46 1.56 1xmwA1 LYS 122 HD2 -0.03 -0.15 0.05 -0.04 1.69 1.52 1xmwA1 LYS 122 HD3 -0.03 0.09 -0.09 -0.04 1.68 1.61 1xmwA1 LYS 122 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1xmwA1 LYS 122 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xmwA1 VAL 123 H -0.06 0.42 0.20 -0.55 8.24 8.25 1xmwA1 VAL 123 HA -0.03 0.39 1.14 -0.75 4.13 4.88 1xmwA1 VAL 123 HB -0.12 0.01 -0.09 -0.04 2.12 1.88 1xmwA1 VAL 123 HG13 -0.11 0.00 -0.30 -0.04 0.97 0.52 1xmwA1 VAL 123 HG23 -0.16 -0.04 -0.21 -0.04 0.95 0.50 1xmwA1 ILE 124 H -0.02 0.46 0.36 -0.55 8.25 8.49 1xmwA1 ILE 124 HA -0.09 0.15 0.91 -0.75 4.18 4.40 1xmwA1 ILE 124 HB -0.03 -0.05 0.03 -0.04 1.89 1.80 1xmwA1 ILE 124 HG12 -0.04 -0.07 -0.01 -0.04 1.49 1.33 1xmwA1 ILE 124 HG13 -0.05 0.07 0.35 -0.04 1.21 1.54 1xmwA1 ILE 124 HG23 -0.04 -0.11 0.03 -0.04 0.93 0.76 1xmwA1 ILE 124 HD13 -0.03 -0.02 -0.32 -0.04 0.88 0.47 1xmwA1 LEU 125 H -0.13 0.12 0.30 -0.55 8.37 8.12 1xmwA1 LEU 125 HA -0.07 0.23 0.92 -0.75 4.35 4.67 1xmwA1 LEU 125 HB2 -0.20 -0.06 0.03 -0.04 1.64 1.37 1xmwA1 LEU 125 HB3 -0.24 0.08 -0.06 -0.04 1.64 1.37 1xmwA1 LEU 125 HG -0.31 -0.12 -0.01 -0.04 1.64 1.15 1xmwA1 LEU 125 HD13 -1.55 0.02 -0.15 -0.04 0.93 -0.79 1xmwA1 LEU 125 HD23 -0.36 0.05 -0.33 -0.04 0.89 0.21 1xmwA1 LYS 126 H -0.02 0.97 0.45 -0.55 8.42 9.25 1xmwA1 LYS 126 HA -0.03 0.26 1.12 -0.75 4.32 4.92 1xmwA1 LYS 126 HB2 -0.04 0.00 0.06 -0.04 1.87 1.85 1xmwA1 LYS 126 HB3 -0.03 0.03 0.05 -0.04 1.79 1.79 1xmwA1 LYS 126 HG2 -0.03 -0.09 -0.33 -0.04 1.46 0.97 1xmwA1 LYS 126 HG3 -0.02 0.21 0.06 -0.04 1.46 1.67 1xmwA1 LYS 126 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.58 1xmwA1 LYS 126 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 1xmwA1 LYS 126 HE2 -0.00 -0.06 -0.23 -0.04 2.99 2.65 1xmwA1 LYS 126 HE3 -0.03 0.02 -0.15 -0.04 2.99 2.78 1xmwA1 CYS 127 H -0.02 0.54 0.33 -0.55 8.50 8.80 1xmwA1 CYS 127 HA -0.05 0.33 0.89 -0.75 4.58 5.00 1xmwA1 CYS 127 HB2 0.03 -0.04 -0.23 -0.04 2.97 2.68 1xmwA1 CYS 127 HB3 0.01 0.22 -0.05 -0.04 2.97 3.10 1xmwA1 ASN 128 H -0.03 0.11 0.11 -0.55 8.53 8.18 1xmwA1 ASN 128 HA -0.02 0.10 0.42 -0.75 4.76 4.50 1xmwA1 ASN 128 HB2 -0.01 -0.09 0.18 -0.04 2.88 2.91 1xmwA1 ASN 128 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 1xmwA1 ASN 128 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.97 1xmwA1 ASN 128 HD22 -0.02 0.02 0.02 -0.04 7.74 7.72 1xmwA1 SER 129 H 0.00 -0.01 -0.75 -0.55 8.46 7.15 1xmwA1 SER 129 HA 0.00 0.14 0.45 -0.75 4.49 4.33 1xmwA1 SER 129 HB2 0.01 -0.03 -0.62 -0.04 3.95 3.27 1xmwA1 SER 129 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 1xmwA1 SER 130 H 0.01 0.06 0.14 -0.55 8.46 8.12 1xmwA1 SER 130 HA 0.01 -0.12 0.30 -0.75 4.49 3.92 1xmwA1 SER 130 HB2 0.01 0.05 0.15 -0.04 3.95 4.13 1xmwA1 SER 130 HB3 0.02 -0.06 0.12 -0.04 3.93 3.97 1xmwA1 ILE 131 H 0.02 -0.05 0.01 -0.55 8.25 7.68 1xmwA1 ILE 131 HA 0.06 0.13 0.64 -0.75 4.18 4.26 1xmwA1 ILE 131 HB 0.03 -0.07 -0.12 -0.04 1.89 1.69 1xmwA1 ILE 131 HG12 0.01 0.15 -0.25 -0.04 1.49 1.37 1xmwA1 ILE 131 HG13 0.01 -0.20 -0.22 -0.04 1.21 0.76 1xmwA1 ILE 131 HG23 0.08 0.01 -0.29 -0.04 0.93 0.69 1xmwA1 ILE 131 HD13 -0.03 -0.05 -0.50 -0.04 0.88 0.26 1xmwA1 THR 132 H 0.09 0.87 0.28 -0.55 8.28 8.97 1xmwA1 THR 132 HA 0.06 0.01 0.46 -0.75 4.39 4.16 1xmwA1 THR 132 HB 0.09 -0.20 0.22 -0.04 4.32 4.39 1xmwA1 THR 132 HG23 0.05 0.00 -0.12 -0.04 1.22 1.11 1xmwA1 LEU 133 H 0.07 0.17 0.14 -0.55 8.37 8.20 1xmwA1 LEU 133 HA 0.18 0.08 0.60 -0.75 4.35 4.47 1xmwA1 LEU 133 HB2 0.07 -0.01 0.11 -0.04 1.64 1.77 1xmwA1 LEU 133 HB3 0.07 0.04 0.11 -0.04 1.64 1.81 1xmwA1 LEU 133 HG 0.07 0.02 -0.08 -0.04 1.64 1.62 1xmwA1 LEU 133 HD13 0.14 0.03 -0.23 -0.04 0.93 0.83 1xmwA1 LEU 133 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.81 1xmwA1 LEU 134 H 0.07 0.40 0.29 -0.55 8.37 8.60 1xmwA1 LEU 134 HA 0.02 0.04 0.43 -0.75 4.35 4.09 1xmwA1 LEU 134 HB2 -0.06 0.02 0.13 -0.04 1.64 1.69 1xmwA1 LEU 134 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.55 1xmwA1 LEU 134 HG 0.04 -0.01 -0.07 -0.04 1.64 1.56 1xmwA1 LEU 134 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.62 1xmwA1 LEU 134 HD23 0.02 0.01 -0.11 -0.04 0.89 0.78 1xmwA1 GLN 135 H -0.01 0.24 0.23 -0.55 8.47 8.38 1xmwA1 GLN 135 HA 0.03 0.14 0.34 -0.75 4.36 4.12 1xmwA1 GLN 135 HB2 0.02 -0.08 0.14 -0.04 2.15 2.18 1xmwA1 GLN 135 HB3 0.01 0.26 -0.03 -0.04 2.02 2.23 1xmwA1 GLN 135 HG2 -0.01 -0.08 -0.39 -0.04 2.40 1.88 1xmwA1 GLN 135 HG3 -0.01 -0.07 -0.23 -0.04 2.39 2.04 1xmwA1 GLN 135 HE21 -0.00 -0.01 -0.16 -0.04 6.97 6.76 1xmwA1 GLN 135 HE22 0.00 0.01 -0.12 -0.04 7.69 7.54 1xmwA1 GLY 136 H 0.03 0.13 0.16 -0.55 8.43 8.21 1xmwA1 GLY 136 HA2 0.04 0.05 0.45 -0.51 4.01 4.04 1xmwA1 GLY 136 HA3 0.05 0.11 0.91 -0.51 4.01 4.57 1xmwA1 THR 137 H 0.09 0.31 -0.25 -0.55 8.28 7.88 1xmwA1 THR 137 HA 0.05 0.06 0.32 -0.75 4.39 4.07 1xmwA1 THR 137 HB 0.05 -0.12 0.04 -0.04 4.32 4.25 1xmwA1 THR 137 HG23 0.32 -0.01 -0.13 -0.04 1.22 1.36 1xmwA1 ALA 138 H 0.05 0.24 0.20 -0.55 8.40 8.34 1xmwA1 ALA 138 HA 0.10 0.07 0.61 -0.75 4.34 4.36 1xmwA1 ALA 138 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1xmwA1 GLY 139 H 0.02 0.18 -0.47 -0.55 8.43 7.62 1xmwA1 GLY 139 HA2 -0.01 0.11 0.28 -0.51 4.01 3.88 1xmwA1 GLY 139 HA3 -0.03 -0.10 0.06 -0.51 4.01 3.43 1xmwA1 GLN 140 H -0.03 0.01 0.12 -0.55 8.47 8.02 1xmwA1 GLN 140 HA -0.00 0.18 0.69 -0.75 4.36 4.47 1xmwA1 GLN 140 HB2 -0.01 0.03 -0.06 -0.04 2.15 2.06 1xmwA1 GLN 140 HB3 -0.01 0.06 -0.11 -0.04 2.02 1.92 1xmwA1 GLN 140 HG2 -0.00 -0.03 -0.00 -0.04 2.40 2.32 1xmwA1 GLN 140 HG3 -0.00 0.05 0.17 -0.04 2.39 2.57 1xmwA1 GLN 140 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1xmwA1 GLN 140 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 1xmwA1 GLU 141 H -0.00 0.19 0.10 -0.55 8.60 8.33 1xmwA1 GLU 141 HA -0.02 0.22 0.61 -0.75 4.29 4.35 1xmwA1 GLU 141 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 1xmwA1 GLU 141 HB3 -0.00 -0.30 0.06 -0.04 1.99 1.71 1xmwA1 GLU 141 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 1xmwA1 GLU 141 HG3 0.00 0.07 0.09 -0.04 2.34 2.47 1xmwA1 VAL 142 H -0.02 0.59 0.23 -0.55 8.24 8.49 1xmwA1 VAL 142 HA -0.02 0.07 0.25 -0.75 4.13 3.68 1xmwA1 VAL 142 HB -0.02 -0.21 0.07 -0.04 2.12 1.92 1xmwA1 VAL 142 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.80 1xmwA1 VAL 142 HG23 -0.03 -0.01 -0.42 -0.04 0.95 0.44 1xmwA1 SER 143 H -0.01 -0.12 -0.09 -0.55 8.46 7.69 1xmwA1 SER 143 HA -0.01 0.25 0.83 -0.75 4.49 4.81 1xmwA1 SER 143 HB2 -0.01 -0.12 0.07 -0.04 3.95 3.85 1xmwA1 SER 143 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.95 1xmwA1 ASP 144 H -0.01 -0.07 -0.11 -0.55 8.40 7.67 1xmwA1 ASP 144 HA -0.00 0.09 0.39 -0.75 4.63 4.35 1xmwA1 ASP 144 HB2 -0.00 0.31 -0.18 -0.04 2.71 2.79 1xmwA1 ASP 144 HB3 -0.00 -0.04 -0.05 -0.04 2.70 2.57 1xmwA1 ASN 145 H 0.00 0.16 0.08 -0.55 8.53 8.22 1xmwA1 ASN 145 HA 0.01 -0.02 0.38 -0.75 4.76 4.37 1xmwA1 ASN 145 HB2 0.01 0.08 -0.55 -0.04 2.88 2.37 1xmwA1 ASN 145 HB3 0.01 -0.02 0.27 -0.04 2.79 3.01 1xmwA1 ASN 145 HD21 0.01 0.03 -0.05 -0.04 7.03 6.98 1xmwA1 ASN 145 HD22 0.01 0.04 0.00 -0.04 7.74 7.76 1xmwA1 LYS 146 H -0.01 -0.09 -0.06 -0.55 8.42 7.71 1xmwA1 LYS 146 HA -0.00 0.37 0.47 -0.75 4.32 4.40 1xmwA1 LYS 146 HB2 -0.01 -0.15 -0.41 -0.04 1.87 1.27 1xmwA1 LYS 146 HB3 -0.01 -0.01 -0.10 -0.04 1.79 1.63 1xmwA1 LYS 146 HG2 -0.01 0.07 0.03 -0.04 1.46 1.51 1xmwA1 LYS 146 HG3 -0.00 0.23 -0.08 -0.04 1.46 1.57 1xmwA1 LYS 146 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1xmwA1 LYS 146 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1xmwA1 LYS 146 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1xmwA1 LYS 146 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1xmwA1 THR 147 H -0.02 -0.12 0.18 -0.55 8.28 7.78 1xmwA1 THR 147 HA -0.03 0.61 1.13 -0.75 4.39 5.35 1xmwA1 THR 147 HB -0.03 0.03 -0.01 -0.04 4.32 4.27 1xmwA1 THR 147 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 1xmwA1 LEU 148 H -0.07 0.39 0.38 -0.55 8.37 8.52 1xmwA1 LEU 148 HA -0.05 0.25 0.88 -0.75 4.35 4.68 1xmwA1 LEU 148 HB2 -0.15 0.08 0.08 -0.04 1.64 1.61 1xmwA1 LEU 148 HB3 -0.18 -0.05 -0.02 -0.04 1.64 1.35 1xmwA1 LEU 148 HG -0.14 0.08 -0.16 -0.04 1.64 1.38 1xmwA1 LEU 148 HD13 -0.05 0.01 -0.29 -0.04 0.93 0.56 1xmwA1 LEU 148 HD23 -0.02 0.02 -0.30 -0.04 0.89 0.54 1xmwA1 ASN 149 H -0.05 0.45 0.29 -0.55 8.53 8.67 1xmwA1 ASN 149 HA -0.05 0.24 1.07 -0.75 4.76 5.26 1xmwA1 ASN 149 HB2 -0.03 0.06 0.01 -0.04 2.88 2.87 1xmwA1 ASN 149 HB3 -0.03 0.01 0.20 -0.04 2.79 2.93 1xmwA1 ASN 149 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 1xmwA1 ASN 149 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.69 1xmwA1 LEU 150 H -0.08 0.45 0.16 -0.55 8.37 8.35 1xmwA1 LEU 150 HA -0.05 0.02 0.55 -0.75 4.35 4.11 1xmwA1 LEU 150 HB2 -0.11 0.09 -0.02 -0.04 1.64 1.56 1xmwA1 LEU 150 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.51 1xmwA1 LEU 150 HG -0.13 -0.00 -0.13 -0.04 1.64 1.34 1xmwA1 LEU 150 HD13 -0.09 0.02 -0.16 -0.04 0.93 0.66 1xmwA1 LEU 150 HD23 -0.06 0.05 -0.18 -0.04 0.89 0.66 1xmwA1 GLY 151 H -0.06 0.13 0.01 -0.55 8.43 7.96 1xmwA1 GLY 151 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 1xmwA1 GLY 151 HA3 -0.04 0.19 0.96 -0.51 4.01 4.60 1xmwA1 LYS 152 H -0.05 0.15 0.14 -0.55 8.42 8.11 1xmwA1 LYS 152 HA -0.05 0.51 0.94 -0.75 4.32 4.97 1xmwA1 LYS 152 HB2 -0.04 0.01 0.14 -0.04 1.87 1.94 1xmwA1 LYS 152 HB3 -0.03 -0.25 0.10 -0.04 1.79 1.57 1xmwA1 LYS 152 HG2 -0.02 -0.01 0.17 -0.04 1.46 1.56 1xmwA1 LYS 152 HG3 -0.03 0.12 0.04 -0.04 1.46 1.55 1xmwA1 LYS 152 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1xmwA1 LYS 152 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1xmwA1 LYS 152 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1xmwA1 LYS 152 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1xmwA1 ARG 153 H -0.05 0.25 0.08 -0.55 8.46 8.19 1xmwA1 ARG 153 HA -0.29 0.19 0.57 -0.75 4.34 4.05 1xmwA1 ARG 153 HB2 0.08 0.05 -0.01 -0.04 1.90 1.98 1xmwA1 ARG 153 HB3 -0.06 0.01 -0.14 -0.04 1.80 1.58 1xmwA1 ARG 153 HG2 0.00 -0.17 0.07 -0.04 1.67 1.54 1xmwA1 ARG 153 HG3 0.08 0.05 -0.17 -0.04 1.67 1.58 1xmwA1 ARG 153 HD2 0.02 0.00 -0.20 -0.04 3.22 3.00 1xmwA1 ARG 153 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1xmwA1 ILE 154 H -0.02 0.05 -0.02 -0.55 8.25 7.70 1xmwA1 ILE 154 HA 0.03 0.13 0.41 -0.75 4.18 3.99 1xmwA1 ILE 154 HB -0.01 -0.07 0.12 -0.04 1.89 1.89 1xmwA1 ILE 154 HG12 0.01 0.01 0.03 -0.04 1.49 1.50 1xmwA1 ILE 154 HG13 0.01 0.06 0.07 -0.04 1.21 1.30 1xmwA1 ILE 154 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.78 1xmwA1 ILE 154 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 1xmwA1 GLU 155 H -0.06 0.04 -0.85 -0.55 8.60 7.18 1xmwA1 GLU 155 HA -0.03 0.10 0.42 -0.75 4.29 4.04 1xmwA1 GLU 155 HB2 -0.06 -0.03 -0.08 -0.04 2.09 1.87 1xmwA1 GLU 155 HB3 -0.06 0.05 -0.09 -0.04 1.99 1.84 1xmwA1 GLU 155 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 1xmwA1 GLU 155 HG3 -0.03 0.05 0.04 -0.04 2.34 2.36 1xmwA1 ASP 156 H -0.03 0.15 -0.66 -0.55 8.40 7.31 1xmwA1 ASP 156 HA 0.04 0.04 0.31 -0.75 4.63 4.27 1xmwA1 ASP 156 HB2 -0.02 -0.10 -0.37 -0.04 2.71 2.18 1xmwA1 ASP 156 HB3 -0.04 0.02 0.25 -0.04 2.70 2.90 1xmwA1 PRO 157 HA -0.07 0.09 0.39 -0.51 4.44 4.33 1xmwA1 PRO 157 HB2 -0.18 -0.05 -0.11 -0.04 2.28 1.90 1xmwA1 PRO 157 HB3 -0.18 0.06 -0.03 -0.04 2.02 1.82 1xmwA1 PRO 157 HG2 -1.12 -0.04 0.04 -0.04 2.03 0.87 1xmwA1 PRO 157 HG3 -0.57 0.04 0.01 -0.04 2.03 1.46 1xmwA1 PRO 157 HD2 -0.35 0.12 0.19 -0.04 3.68 3.60 1xmwA1 PRO 157 HD3 -0.24 0.01 -0.07 -0.04 3.65 3.31 1xmwA1 ARG 158 H 0.00 0.15 0.16 -0.55 8.46 8.22 1xmwA1 ARG 158 HA 0.11 0.26 0.70 -0.75 4.34 4.65 1xmwA1 ARG 158 HB2 -0.00 -0.00 0.08 -0.04 1.90 1.94 1xmwA1 ARG 158 HB3 -0.15 0.07 -0.26 -0.04 1.80 1.41 1xmwA1 ARG 158 HG2 -0.07 0.21 0.03 -0.04 1.67 1.80 1xmwA1 ARG 158 HG3 -0.00 -0.13 0.29 -0.04 1.67 1.78 1xmwA1 ARG 158 HD2 0.08 -0.01 -0.04 -0.04 3.22 3.21 1xmwA1 ARG 158 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1xmwA1 GLY 159 H 0.13 0.38 0.36 -0.55 8.43 8.76 1xmwA1 GLY 159 HA2 0.02 0.06 0.40 -0.51 4.01 3.97 1xmwA1 GLY 159 HA3 0.04 0.10 0.63 -0.51 4.01 4.26 1xmwA1 MET 160 H -0.25 0.50 0.33 -0.55 8.47 8.50 1xmwA1 MET 160 HA -0.79 0.25 1.11 -0.75 4.52 4.34 1xmwA1 MET 160 HB2 -0.13 -0.07 0.01 -0.04 2.15 1.91 1xmwA1 MET 160 HB3 -0.13 0.04 -0.03 -0.04 2.03 1.87 1xmwA1 MET 160 HG2 -0.06 0.08 -0.32 -0.04 2.63 2.29 1xmwA1 MET 160 HG3 -0.08 -0.11 -0.38 -0.04 2.56 1.95 1xmwA1 MET 160 HE3 -0.03 -0.02 -0.12 -0.04 2.10 1.89 1xmwA1 TYR 161 H -0.31 0.64 0.32 -0.55 8.29 8.40 1xmwA1 TYR 161 HA 0.07 0.16 1.00 -0.75 4.56 5.03 1xmwA1 TYR 161 HB2 0.09 -0.06 -0.02 -0.04 3.06 3.02 1xmwA1 TYR 161 HB3 0.06 0.04 -0.06 -0.04 2.98 2.99 1xmwA1 TYR 161 HD2 0.09 0.03 -0.11 -0.04 7.15 7.12 1xmwA1 TYR 161 HE2 0.10 0.10 -0.20 -0.04 6.85 6.82 1xmwA1 GLN 162 H 0.12 0.36 0.27 -0.55 8.47 8.68 1xmwA1 GLN 162 HA 0.18 0.17 1.12 -0.75 4.36 5.07 1xmwA1 GLN 162 HB2 0.07 -0.08 0.07 -0.04 2.15 2.17 1xmwA1 GLN 162 HB3 0.08 -0.03 0.11 -0.04 2.02 2.14 1xmwA1 GLN 162 HG2 0.10 0.11 0.12 -0.04 2.40 2.69 1xmwA1 GLN 162 HG3 0.08 0.00 -0.14 -0.04 2.39 2.29 1xmwA1 GLN 162 HE21 0.02 0.00 -0.11 -0.04 6.97 6.85 1xmwA1 GLN 162 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.59 1xmwA1 CYS 163 H 0.18 0.63 0.42 -0.55 8.50 9.19 1xmwA1 CYS 163 HA 0.09 0.10 0.58 -0.75 4.58 4.60 1xmwA1 CYS 163 HB2 0.18 -0.09 0.31 -0.04 2.97 3.33 1xmwA1 CYS 163 HB3 0.08 0.10 0.17 -0.04 2.97 3.28 1xmwA1 GLY 164 H 0.05 0.08 0.11 -0.55 8.43 8.12 1xmwA1 GLY 164 HA2 0.04 0.11 0.56 -0.51 4.01 4.21 1xmwA1 GLY 164 HA3 0.04 0.04 0.27 -0.51 4.01 3.85 1xmwA1 GLU 165 H 0.03 0.14 0.12 -0.55 8.60 8.34 1xmwA1 GLU 165 HA 0.04 -0.01 0.44 -0.75 4.29 4.01 1xmwA1 GLU 165 HB2 0.02 0.03 -0.00 -0.04 2.09 2.10 1xmwA1 GLU 165 HB3 0.03 0.03 0.08 -0.04 1.99 2.08 1xmwA1 GLU 165 HG2 0.02 -0.06 0.22 -0.04 2.34 2.48 1xmwA1 GLU 165 HG3 0.02 0.04 0.00 -0.04 2.34 2.36 1xmwA1 ASN 166 H 0.03 0.03 -0.05 -0.55 8.53 8.00 1xmwA1 ASN 166 HA 0.02 0.12 0.45 -0.75 4.76 4.59 1xmwA1 ASN 166 HB2 0.02 0.02 0.00 -0.04 2.88 2.88 1xmwA1 ASN 166 HB3 0.02 0.16 0.00 -0.04 2.79 2.93 1xmwA1 ASN 166 HD21 0.02 0.05 -0.35 -0.04 7.03 6.71 1xmwA1 ASN 166 HD22 0.03 0.00 -0.24 -0.04 7.74 7.49 1xmwA1 ALA 167 H 0.03 0.12 0.13 -0.55 8.40 8.13 1xmwA1 ALA 167 HA 0.02 0.23 0.87 -0.75 4.34 4.70 1xmwA1 ALA 167 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1xmwA1 LYS 168 H 0.05 -0.02 0.04 -0.55 8.42 7.93 1xmwA1 LYS 168 HA 0.05 0.07 0.46 -0.75 4.32 4.15 1xmwA1 LYS 168 HB2 0.05 0.27 -0.10 -0.04 1.87 2.05 1xmwA1 LYS 168 HB3 0.08 -0.09 -0.04 -0.04 1.79 1.70 1xmwA1 LYS 168 HG2 0.12 -0.04 -0.04 -0.04 1.46 1.47 1xmwA1 LYS 168 HG3 0.14 0.06 -0.33 -0.04 1.46 1.30 1xmwA1 LYS 168 HD2 0.05 -0.06 0.11 -0.04 1.69 1.74 1xmwA1 LYS 168 HD3 0.04 0.07 0.11 -0.04 1.68 1.86 1xmwA1 LYS 168 HE2 0.03 0.01 0.03 -0.04 2.99 3.01 1xmwA1 LYS 168 HE3 0.07 -0.04 0.00 -0.04 2.99 2.98 1xmwA1 SER 169 H 0.05 0.16 0.10 -0.55 8.46 8.22 1xmwA1 SER 169 HA 0.09 0.09 0.44 -0.75 4.49 4.36 1xmwA1 SER 169 HB2 0.04 0.07 -0.01 -0.04 3.95 4.01 1xmwA1 SER 169 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 1xmwA1 PHE 170 H 0.21 0.13 0.29 -0.55 8.34 8.41 1xmwA1 PHE 170 HA 0.08 0.25 0.99 -0.75 4.62 5.18 1xmwA1 PHE 170 HB2 0.05 0.09 -0.01 -0.04 3.15 3.23 1xmwA1 PHE 170 HB3 0.06 -0.10 0.17 -0.04 3.06 3.15 1xmwA1 PHE 170 HD2 0.09 0.01 -0.15 -0.04 7.28 7.19 1xmwA1 PHE 170 HE2 0.15 0.01 -0.07 -0.04 7.38 7.43 1xmwA1 PHE 170 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 1xmwA1 THR 171 H -0.46 0.47 0.29 -0.55 8.28 8.03 1xmwA1 THR 171 HA 0.18 0.15 0.97 -0.75 4.39 4.94 1xmwA1 THR 171 HB -0.04 0.09 0.10 -0.04 4.32 4.43 1xmwA1 THR 171 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.09 1xmwA1 LEU 172 H 0.21 0.43 0.21 -0.55 8.37 8.68 1xmwA1 LEU 172 HA 0.26 0.02 1.06 -0.75 4.35 4.94 1xmwA1 LEU 172 HB2 0.49 0.02 -0.15 -0.04 1.64 1.97 1xmwA1 LEU 172 HB3 0.40 0.03 0.03 -0.04 1.64 2.06 1xmwA1 LEU 172 HG 0.38 0.20 -0.19 -0.04 1.64 1.99 1xmwA1 LEU 172 HD13 0.31 -0.03 -0.09 -0.04 0.93 1.08 1xmwA1 LEU 172 HD23 0.50 -0.03 -0.25 -0.04 0.89 1.07 1xmwA1 GLN 173 H 0.17 1.06 0.50 -0.55 8.47 9.65 1xmwA1 GLN 173 HA -0.15 0.17 1.27 -0.75 4.36 4.90 1xmwA1 GLN 173 HB2 0.02 -0.05 0.02 -0.04 2.15 2.09 1xmwA1 GLN 173 HB3 0.08 0.07 0.18 -0.04 2.02 2.30 1xmwA1 GLN 173 HG2 0.13 -0.10 -0.34 -0.04 2.40 2.05 1xmwA1 GLN 173 HG3 0.07 0.16 0.03 -0.04 2.39 2.61 1xmwA1 GLN 173 HE21 0.05 -0.01 -0.15 -0.04 6.97 6.82 1xmwA1 GLN 173 HE22 0.05 0.28 0.01 -0.04 7.69 7.99 1xmwA1 VAL 174 H 0.08 0.92 0.48 -0.55 8.24 9.17 1xmwA1 VAL 174 HA 0.38 0.01 1.04 -0.75 4.13 4.81 1xmwA1 VAL 174 HB 0.45 -0.00 -0.05 -0.04 2.12 2.47 1xmwA1 VAL 174 HG13 0.19 -0.07 -0.24 -0.04 0.97 0.82 1xmwA1 VAL 174 HG23 0.36 0.01 -0.07 -0.04 0.95 1.21 1xmwA1 TYR 175 H 0.37 0.53 0.21 -0.55 8.29 8.85 1xmwA1 TYR 175 HA 0.13 0.12 0.81 -0.75 4.56 4.87 1xmwA1 TYR 175 HB2 0.10 -0.05 -0.36 -0.04 3.06 2.71 1xmwA1 TYR 175 HB3 0.07 -0.06 0.13 -0.04 2.98 3.07 1xmwA1 TYR 175 HD2 0.03 0.00 -0.08 -0.04 7.15 7.07 1xmwA1 TYR 175 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1xmwA1 TYR 176 H 0.12 0.48 -0.02 -0.55 8.29 8.32 1xmwA1 TYR 176 HA -0.05 0.04 0.77 -0.75 4.56 4.56 1xmwA1 TYR 176 HB2 -0.10 0.19 0.10 -0.04 3.06 3.21 1xmwA1 TYR 176 HB3 -0.09 0.01 0.10 -0.04 2.98 2.97 1xmwA1 TYR 176 HD2 -0.09 -0.00 -0.09 -0.04 7.15 6.92 1xmwA1 TYR 176 HE2 -0.37 -0.07 -0.08 -0.04 6.85 6.29 1xmwA1 ARG 177 H -0.06 0.44 0.26 -0.55 8.46 8.55 1xmwA1 ARG 177 HA -0.04 -0.12 0.42 -0.75 4.34 3.85 1xmwA1 ARG 177 HB2 -0.00 -0.05 -0.45 -0.04 1.90 1.36 1xmwA1 ARG 177 HB3 -0.03 0.06 0.22 -0.04 1.80 2.02 1xmwA1 ARG 177 HG2 -0.01 -0.06 0.18 -0.04 1.67 1.74 1xmwA1 ARG 177 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.58 1xmwA1 ARG 177 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 1xmwA1 ARG 177 HD3 -0.00 -0.06 0.06 -0.04 3.22 3.17 1xmwA1 MET 178 H -0.02 0.00 -0.15 -0.55 8.47 7.76 1xmwA1 MET 178 HA 0.06 -0.01 0.09 -0.75 4.52 3.90 1xmwA1 MET 178 HB2 -0.00 -0.10 -0.23 -0.04 2.15 1.77 1xmwA1 MET 178 HB3 -0.06 0.27 -0.03 -0.04 2.03 2.17 1xmwA1 MET 178 HG2 0.01 0.04 0.05 -0.04 2.63 2.68 1xmwA1 MET 178 HG3 0.08 -0.05 0.01 -0.04 2.56 2.56 1xmwA1 MET 178 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10