============================================================================= 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 -3.595 -0.093 -0.999 -99.200 -91.000 TRP 31 1.040 -9.105 1.081 -6.036 -99.200 -91.000 TRP6 31 1.020 -7.849 -0.398 -4.628 -99.200 -91.000 HIS 42 0.900 -13.938 4.193 -10.332 -99.200 -91.000 HIS 45 0.900 -13.361 -1.971 2.115 -99.200 -91.000 PHE 51 1.000 -4.047 -11.879 -7.215 -99.200 -91.000 TYR 59 0.840 5.133 -1.706 -8.160 -99.200 -91.000 TYR 60 0.840 -3.923 -4.270 -7.931 -99.200 -91.000 TYR 63 0.840 -5.320 8.329 -8.954 -99.200 -91.000 TYR 72 0.840 3.178 4.725 -6.931 -99.200 -91.000 TYR 74 0.840 5.473 -6.122 -6.987 -99.200 -91.000 TYR 161 0.840 9.302 -1.775 2.176 -99.200 -91.000 PHE 170 1.000 6.544 6.615 -3.873 -99.200 -91.000 TYR 175 0.840 -0.284 -7.094 -0.166 -99.200 -91.000 TYR 176 0.840 6.549 -10.222 -3.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmwA4 ASP 1 HA 0.00 -0.05 0.19 -0.75 4.63 4.02 1xmwA4 ASP 1 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 1xmwA4 ASP 1 HB3 0.00 -0.08 0.13 -0.04 2.70 2.70 1xmwA4 ASP 2 H 0.00 0.14 0.02 -0.55 8.40 8.01 1xmwA4 ASP 2 HA -0.00 0.19 0.65 -0.75 4.63 4.71 1xmwA4 ASP 2 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 1xmwA4 ASP 2 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 1xmwA4 ALA 3 H -0.00 0.15 -0.58 -0.55 8.40 7.42 1xmwA4 ALA 3 HA -0.00 0.13 0.62 -0.75 4.34 4.33 1xmwA4 ALA 3 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.37 1xmwA4 GLU 4 H -0.00 0.03 0.03 -0.55 8.60 8.11 1xmwA4 GLU 4 HA -0.01 0.04 0.36 -0.75 4.29 3.92 1xmwA4 GLU 4 HB2 -0.00 0.01 0.11 -0.04 2.09 2.17 1xmwA4 GLU 4 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 1xmwA4 GLU 4 HG2 -0.01 -0.28 0.07 -0.04 2.34 2.07 1xmwA4 GLU 4 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 1xmwA4 ASN 5 H -0.02 -0.01 0.13 -0.55 8.53 8.09 1xmwA4 ASN 5 HA -0.02 0.13 0.42 -0.75 4.76 4.54 1xmwA4 ASN 5 HB2 -0.02 0.01 0.09 -0.04 2.88 2.92 1xmwA4 ASN 5 HB3 -0.01 0.22 -0.52 -0.04 2.79 2.43 1xmwA4 ASN 5 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.82 1xmwA4 ASN 5 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 1xmwA4 ILE 6 H -0.03 -0.01 0.09 -0.55 8.25 7.75 1xmwA4 ILE 6 HA -0.06 0.24 0.61 -0.75 4.18 4.22 1xmwA4 ILE 6 HB -0.04 0.06 0.17 -0.04 1.89 2.03 1xmwA4 ILE 6 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.40 1xmwA4 ILE 6 HG13 -0.03 0.02 -0.16 -0.04 1.21 1.01 1xmwA4 ILE 6 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1xmwA4 ILE 6 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 1xmwA4 GLU 7 H -0.04 0.07 -0.62 -0.55 8.60 7.45 1xmwA4 GLU 7 HA -0.04 0.16 0.79 -0.75 4.29 4.45 1xmwA4 GLU 7 HB2 -0.01 -0.00 -0.02 -0.04 2.09 2.02 1xmwA4 GLU 7 HB3 -0.02 -0.06 -0.15 -0.04 1.99 1.72 1xmwA4 GLU 7 HG2 -0.02 -0.12 -0.18 -0.04 2.34 1.98 1xmwA4 GLU 7 HG3 -0.02 0.08 -0.29 -0.04 2.34 2.07 1xmwA4 TYR 8 H 0.09 0.02 0.05 -0.55 8.29 7.90 1xmwA4 TYR 8 HA -0.07 0.20 0.39 -0.75 4.56 4.32 1xmwA4 TYR 8 HB2 -0.05 -0.08 0.09 -0.04 3.06 2.98 1xmwA4 TYR 8 HB3 -0.11 -0.03 -0.13 -0.04 2.98 2.67 1xmwA4 TYR 8 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.06 1xmwA4 TYR 8 HE2 0.05 0.00 -0.22 -0.04 6.85 6.63 1xmwA4 LYS 9 H 0.23 0.48 0.22 -0.55 8.42 8.80 1xmwA4 LYS 9 HA -0.01 0.17 0.85 -0.75 4.32 4.57 1xmwA4 LYS 9 HB2 0.07 -0.10 0.03 -0.04 1.87 1.83 1xmwA4 LYS 9 HB3 0.03 -0.01 0.05 -0.04 1.79 1.82 1xmwA4 LYS 9 HG2 -0.00 0.08 -0.52 -0.04 1.46 0.98 1xmwA4 LYS 9 HG3 -0.01 0.14 -0.01 -0.04 1.46 1.53 1xmwA4 LYS 9 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 1xmwA4 LYS 9 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 1xmwA4 LYS 9 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 1xmwA4 LYS 9 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 1xmwA4 VAL 10 H -0.04 0.25 0.17 -0.55 8.24 8.06 1xmwA4 VAL 10 HA 0.02 0.27 0.93 -0.75 4.13 4.59 1xmwA4 VAL 10 HB -0.17 -0.01 -0.08 -0.04 2.12 1.82 1xmwA4 VAL 10 HG13 0.06 -0.03 -0.19 -0.04 0.97 0.77 1xmwA4 VAL 10 HG23 -0.42 0.02 -0.44 -0.04 0.95 0.07 1xmwA4 SER 11 H -0.00 0.46 0.07 -0.55 8.46 8.44 1xmwA4 SER 11 HA -0.01 0.15 0.71 -0.75 4.49 4.58 1xmwA4 SER 11 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1xmwA4 SER 11 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 1xmwA4 ILE 12 H -0.03 0.18 0.04 -0.55 8.25 7.89 1xmwA4 ILE 12 HA -0.07 0.08 0.66 -0.75 4.18 4.10 1xmwA4 ILE 12 HB -0.06 -0.04 0.12 -0.04 1.89 1.87 1xmwA4 ILE 12 HG12 -0.24 0.10 -0.03 -0.04 1.49 1.28 1xmwA4 ILE 12 HG13 -0.10 -0.22 -0.09 -0.04 1.21 0.76 1xmwA4 ILE 12 HG23 -0.11 -0.04 -0.15 -0.04 0.93 0.58 1xmwA4 ILE 12 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.71 1xmwA4 SER 13 H -0.04 0.24 -0.01 -0.55 8.46 8.10 1xmwA4 SER 13 HA -0.02 0.19 0.85 -0.75 4.49 4.75 1xmwA4 SER 13 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.96 1xmwA4 SER 13 HB3 -0.02 0.02 0.04 -0.04 3.93 3.92 1xmwA4 GLY 14 H -0.02 0.24 0.01 -0.55 8.43 8.11 1xmwA4 GLY 14 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 1xmwA4 GLY 14 HA3 -0.01 0.04 0.58 -0.51 4.01 4.11 1xmwA4 THR 15 H -0.00 0.17 0.18 -0.55 8.28 8.08 1xmwA4 THR 15 HA 0.01 0.25 0.70 -0.75 4.39 4.60 1xmwA4 THR 15 HB 0.03 -0.07 0.10 -0.04 4.32 4.33 1xmwA4 THR 15 HG23 0.09 0.03 -0.01 -0.04 1.22 1.29 1xmwA4 SER 16 H -0.03 0.18 -0.66 -0.55 8.46 7.41 1xmwA4 SER 16 HA 0.02 0.49 0.96 -0.75 4.49 5.21 1xmwA4 SER 16 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 1xmwA4 SER 16 HB3 -0.03 0.04 0.11 -0.04 3.93 4.01 1xmwA4 VAL 17 H -0.02 0.21 0.12 -0.55 8.24 8.00 1xmwA4 VAL 17 HA -0.11 0.09 0.73 -0.75 4.13 4.08 1xmwA4 VAL 17 HB -0.07 0.03 0.13 -0.04 2.12 2.17 1xmwA4 VAL 17 HG13 -0.25 -0.00 -0.15 -0.04 0.97 0.53 1xmwA4 VAL 17 HG23 -0.61 0.10 -0.48 -0.04 0.95 -0.08 1xmwA4 GLU 18 H -0.05 0.42 -0.14 -0.55 8.60 8.28 1xmwA4 GLU 18 HA -0.08 0.30 0.34 -0.75 4.29 4.10 1xmwA4 GLU 18 HB2 -0.03 -0.05 -0.06 -0.04 2.09 1.91 1xmwA4 GLU 18 HB3 -0.00 0.08 0.16 -0.04 1.99 2.18 1xmwA4 GLU 18 HG2 0.13 -0.00 -0.43 -0.04 2.34 1.99 1xmwA4 GLU 18 HG3 0.02 -0.04 -0.38 -0.04 2.34 1.91 1xmwA4 LEU 19 H -0.10 0.58 0.20 -0.55 8.37 8.51 1xmwA4 LEU 19 HA 0.11 0.22 1.00 -0.75 4.35 4.92 1xmwA4 LEU 19 HB2 0.43 -0.05 0.08 -0.04 1.64 2.06 1xmwA4 LEU 19 HB3 0.08 0.07 -0.01 -0.04 1.64 1.75 1xmwA4 LEU 19 HG -0.17 0.24 0.03 -0.04 1.64 1.70 1xmwA4 LEU 19 HD13 -0.31 0.00 -0.06 -0.04 0.93 0.52 1xmwA4 LEU 19 HD23 -0.03 -0.05 -0.44 -0.04 0.89 0.33 1xmwA4 THR 20 H 0.22 0.69 0.13 -0.55 8.28 8.78 1xmwA4 THR 20 HA 0.01 0.22 0.74 -0.75 4.39 4.61 1xmwA4 THR 20 HB 0.01 -0.02 0.13 -0.04 4.32 4.41 1xmwA4 THR 20 HG23 -0.40 0.01 -0.13 -0.04 1.22 0.66 1xmwA4 CYS 21 H 0.30 0.88 0.39 -0.55 8.50 9.52 1xmwA4 CYS 21 HA -0.84 -0.01 0.32 -0.75 4.58 3.29 1xmwA4 CYS 21 HB2 -0.01 0.10 0.14 -0.04 2.97 3.16 1xmwA4 CYS 21 HB3 -0.16 -0.03 0.03 -0.04 2.97 2.77 1xmwA4 PRO 22 HA -0.32 0.23 0.18 -0.51 4.44 4.02 1xmwA4 PRO 22 HB2 -0.25 0.03 0.09 -0.04 2.28 2.11 1xmwA4 PRO 22 HB3 -0.39 -0.07 -0.19 -0.04 2.02 1.33 1xmwA4 PRO 22 HG2 -0.40 0.05 0.04 -0.04 2.03 1.68 1xmwA4 PRO 22 HG3 -0.51 0.01 0.09 -0.04 2.03 1.58 1xmwA4 PRO 22 HD2 -0.85 0.05 0.18 -0.04 3.68 3.02 1xmwA4 PRO 22 HD3 -2.55 0.09 0.16 -0.04 3.65 1.31 1xmwA4 LEU 23 H -0.23 0.73 -0.62 -0.55 8.37 7.70 1xmwA4 LEU 23 HA -0.11 0.06 0.39 -0.75 4.35 3.93 1xmwA4 LEU 23 HB2 -0.10 -0.15 0.08 -0.04 1.64 1.43 1xmwA4 LEU 23 HB3 -0.15 0.17 -0.39 -0.04 1.64 1.23 1xmwA4 LEU 23 HG -0.18 0.01 -0.37 -0.04 1.64 1.05 1xmwA4 LEU 23 HD13 -0.08 -0.06 -0.12 -0.04 0.93 0.63 1xmwA4 LEU 23 HD23 -0.22 -0.03 -0.24 -0.04 0.89 0.36 1xmwA4 ASP 24 H -0.06 0.06 0.06 -0.55 8.40 7.91 1xmwA4 ASP 24 HA -0.04 0.07 0.43 -0.75 4.63 4.34 1xmwA4 ASP 24 HB2 -0.03 -0.02 -0.01 -0.04 2.71 2.61 1xmwA4 ASP 24 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1xmwA4 SER 25 H -0.01 0.08 0.15 -0.55 8.46 8.14 1xmwA4 SER 25 HA 0.02 0.06 0.43 -0.75 4.49 4.24 1xmwA4 SER 25 HB2 0.05 -0.01 0.08 -0.04 3.95 4.03 1xmwA4 SER 25 HB3 0.04 0.01 0.18 -0.04 3.93 4.11 1xmwA4 ASP 26 H 0.04 0.24 0.14 -0.55 8.40 8.27 1xmwA4 ASP 26 HA 0.00 0.15 0.89 -0.75 4.63 4.92 1xmwA4 ASP 26 HB2 -0.02 0.15 -0.04 -0.04 2.71 2.77 1xmwA4 ASP 26 HB3 0.00 -0.03 0.00 -0.04 2.70 2.63 1xmwA4 GLU 27 H 0.01 0.20 0.12 -0.55 8.60 8.38 1xmwA4 GLU 27 HA 0.02 0.10 0.36 -0.75 4.29 4.01 1xmwA4 GLU 27 HB2 0.00 -0.02 0.17 -0.04 2.09 2.19 1xmwA4 GLU 27 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 1xmwA4 GLU 27 HG2 0.01 0.03 0.10 -0.04 2.34 2.44 1xmwA4 GLU 27 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1xmwA4 ASN 28 H -0.01 -0.11 -0.73 -0.55 8.53 7.14 1xmwA4 ASN 28 HA -0.20 0.24 0.76 -0.75 4.76 4.81 1xmwA4 ASN 28 HB2 -0.04 -0.10 0.00 -0.04 2.88 2.70 1xmwA4 ASN 28 HB3 -0.07 -0.00 0.17 -0.04 2.79 2.84 1xmwA4 ASN 28 HD21 -0.04 -0.07 -0.10 -0.04 7.03 6.78 1xmwA4 ASN 28 HD22 -0.05 0.02 -0.08 -0.04 7.74 7.59 1xmwA4 LEU 29 H 0.07 0.96 -0.09 -0.55 8.37 8.76 1xmwA4 LEU 29 HA -0.03 -0.03 0.35 -0.75 4.35 3.88 1xmwA4 LEU 29 HB2 0.05 -0.30 0.22 -0.04 1.64 1.57 1xmwA4 LEU 29 HB3 0.20 0.33 0.09 -0.04 1.64 2.22 1xmwA4 LEU 29 HG 0.00 0.03 -0.41 -0.04 1.64 1.22 1xmwA4 LEU 29 HD13 -0.13 -0.01 -0.19 -0.04 0.93 0.55 1xmwA4 LEU 29 HD23 0.30 -0.02 -0.42 -0.04 0.89 0.71 1xmwA4 LYS 30 H -0.20 0.45 0.49 -0.55 8.42 8.60 1xmwA4 LYS 30 HA 0.26 0.07 0.72 -0.75 4.32 4.62 1xmwA4 LYS 30 HB2 -0.51 0.11 0.31 -0.04 1.87 1.74 1xmwA4 LYS 30 HB3 -0.40 -0.02 0.06 -0.04 1.79 1.39 1xmwA4 LYS 30 HG2 0.08 -0.06 0.02 -0.04 1.46 1.45 1xmwA4 LYS 30 HG3 0.21 0.03 -0.04 -0.04 1.46 1.62 1xmwA4 LYS 30 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.60 1xmwA4 LYS 30 HD3 -0.07 0.13 0.14 -0.04 1.68 1.84 1xmwA4 LYS 30 HE2 0.09 -0.04 -0.01 -0.04 2.99 2.99 1xmwA4 LYS 30 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 1xmwA4 TRP 31 H 0.23 0.16 0.31 -0.55 7.97 8.13 1xmwA4 TRP 31 HA -0.01 0.18 0.92 -0.75 4.62 4.95 1xmwA4 TRP 31 HB2 -0.05 0.01 0.23 -0.04 3.23 3.38 1xmwA4 TRP 31 HB3 0.10 -0.02 0.09 -0.04 3.23 3.36 1xmwA4 TRP 31 HD1 -0.07 0.12 -0.15 -0.04 7.22 7.08 1xmwA4 TRP 31 HE1 -0.03 0.25 -0.17 -0.04 10.20 10.21 1xmwA4 TRP 31 HE3 0.26 -0.03 -0.05 -0.04 7.59 7.73 1xmwA4 TRP 31 HZ2 0.00 0.16 0.00 -0.04 7.44 7.57 1xmwA4 TRP 31 HZ3 -0.02 -0.01 -0.09 -0.04 7.13 6.96 1xmwA4 TRP 31 HH2 0.25 0.01 -0.26 -0.04 7.19 7.14 1xmwA4 GLU 32 H 0.37 0.26 0.30 -0.55 8.60 8.99 1xmwA4 GLU 32 HA 0.15 0.16 0.65 -0.75 4.29 4.49 1xmwA4 GLU 32 HB2 0.14 0.21 -0.09 -0.04 2.09 2.30 1xmwA4 GLU 32 HB3 0.09 -0.16 -0.08 -0.04 1.99 1.80 1xmwA4 GLU 32 HG2 0.14 0.03 -0.31 -0.04 2.34 2.16 1xmwA4 GLU 32 HG3 0.29 0.06 -0.23 -0.04 2.34 2.42 1xmwA4 LYS 33 H 0.05 1.10 0.16 -0.55 8.42 9.18 1xmwA4 LYS 33 HA -0.61 0.26 0.95 -0.75 4.32 4.17 1xmwA4 LYS 33 HB2 -0.00 -0.04 0.04 -0.04 1.87 1.83 1xmwA4 LYS 33 HB3 -0.05 0.04 0.23 -0.04 1.79 1.97 1xmwA4 LYS 33 HG2 -0.23 -0.01 -0.17 -0.04 1.46 1.01 1xmwA4 LYS 33 HG3 -0.59 0.05 0.00 -0.04 1.46 0.88 1xmwA4 LYS 33 HD2 0.00 0.06 -0.00 -0.04 1.69 1.71 1xmwA4 LYS 33 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1xmwA4 LYS 33 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1xmwA4 LYS 33 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.84 1xmwA4 ASN 34 H -0.16 0.57 0.14 -0.55 8.53 8.53 1xmwA4 ASN 34 HA 0.12 -0.07 0.37 -0.75 4.76 4.42 1xmwA4 ASN 34 HB2 -0.08 0.04 -0.18 -0.04 2.88 2.62 1xmwA4 ASN 34 HB3 -0.02 0.15 0.13 -0.04 2.79 3.01 1xmwA4 ASN 34 HD21 0.05 0.00 0.31 -0.04 7.03 7.35 1xmwA4 ASN 34 HD22 0.09 -0.02 0.12 -0.04 7.74 7.89 1xmwA4 GLY 35 H 0.03 0.05 -0.79 -0.55 8.43 7.18 1xmwA4 GLY 35 HA2 0.07 -0.04 0.20 -0.51 4.01 3.72 1xmwA4 GLY 35 HA3 0.04 0.21 0.78 -0.51 4.01 4.54 1xmwA4 GLN 36 H 0.01 0.61 -0.35 -0.55 8.47 8.20 1xmwA4 GLN 36 HA 0.04 0.03 0.60 -0.75 4.36 4.28 1xmwA4 GLN 36 HB2 0.01 -0.00 0.10 -0.04 2.15 2.22 1xmwA4 GLN 36 HB3 0.00 0.07 0.23 -0.04 2.02 2.29 1xmwA4 GLN 36 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 1xmwA4 GLN 36 HG3 0.03 0.20 -0.14 -0.04 2.39 2.44 1xmwA4 GLN 36 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 1xmwA4 GLN 36 HE22 0.02 -0.04 0.03 -0.04 7.69 7.66 1xmwA4 GLU 37 H 0.07 0.12 0.23 -0.55 8.60 8.48 1xmwA4 GLU 37 HA 0.12 0.23 0.63 -0.75 4.29 4.52 1xmwA4 GLU 37 HB2 0.09 -0.05 0.19 -0.04 2.09 2.29 1xmwA4 GLU 37 HB3 0.10 -0.02 -0.02 -0.04 1.99 2.01 1xmwA4 GLU 37 HG2 0.14 0.06 0.04 -0.04 2.34 2.54 1xmwA4 GLU 37 HG3 0.17 -0.03 0.01 -0.04 2.34 2.45 1xmwA4 LEU 38 H 0.11 0.34 0.13 -0.55 8.37 8.41 1xmwA4 LEU 38 HA 0.02 0.22 0.85 -0.75 4.35 4.69 1xmwA4 LEU 38 HB2 0.07 -0.09 0.26 -0.04 1.64 1.83 1xmwA4 LEU 38 HB3 -0.06 0.02 0.11 -0.04 1.64 1.66 1xmwA4 LEU 38 HG 0.05 0.13 -0.22 -0.04 1.64 1.56 1xmwA4 LEU 38 HD13 0.23 0.01 -0.21 -0.04 0.93 0.91 1xmwA4 LEU 38 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1xmwA4 PRO 39 HA 0.31 0.09 0.42 -0.51 4.44 4.75 1xmwA4 PRO 39 HB2 0.11 0.01 0.23 -0.04 2.28 2.59 1xmwA4 PRO 39 HB3 0.11 0.01 0.09 -0.04 2.02 2.19 1xmwA4 PRO 39 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 1xmwA4 PRO 39 HG3 0.06 0.02 0.07 -0.04 2.03 2.13 1xmwA4 PRO 39 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 1xmwA4 PRO 39 HD3 0.06 0.23 -0.15 -0.04 3.65 3.75 1xmwA4 GLN 40 H -0.53 0.75 0.12 -0.55 8.47 8.26 1xmwA4 GLN 40 HA 0.10 0.06 0.47 -0.75 4.36 4.24 1xmwA4 GLN 40 HB2 -0.06 -0.07 -0.48 -0.04 2.15 1.51 1xmwA4 GLN 40 HB3 -0.06 -0.02 -0.09 -0.04 2.02 1.80 1xmwA4 GLN 40 HG2 0.00 -0.08 0.06 -0.04 2.40 2.35 1xmwA4 GLN 40 HG3 0.05 0.18 0.33 -0.04 2.39 2.91 1xmwA4 GLN 40 HE21 0.03 0.00 0.06 -0.04 6.97 7.02 1xmwA4 GLN 40 HE22 0.02 -0.06 0.00 -0.04 7.69 7.61 1xmwA4 LYS 41 H 0.04 0.15 0.08 -0.55 8.42 8.14 1xmwA4 LYS 41 HA -0.00 0.01 0.41 -0.75 4.32 3.98 1xmwA4 LYS 41 HB2 -0.15 -0.03 -0.50 -0.04 1.87 1.15 1xmwA4 LYS 41 HB3 -0.21 -0.02 0.34 -0.04 1.79 1.86 1xmwA4 LYS 41 HG2 -0.06 -0.02 0.09 -0.04 1.46 1.44 1xmwA4 LYS 41 HG3 -0.08 -0.01 0.04 -0.04 1.46 1.37 1xmwA4 LYS 41 HD2 -0.27 0.04 0.09 -0.04 1.69 1.51 1xmwA4 LYS 41 HD3 -0.13 0.04 0.10 -0.04 1.68 1.65 1xmwA4 LYS 41 HE2 -0.13 -0.11 0.12 -0.04 2.99 2.83 1xmwA4 LYS 41 HE3 -0.09 -0.03 0.05 -0.04 2.99 2.88 1xmwA4 HIS 42 H -0.33 0.68 0.42 -0.55 8.41 8.63 1xmwA4 HIS 42 HA 0.20 0.28 0.42 -0.75 4.63 4.77 1xmwA4 HIS 42 HB2 0.04 0.16 -0.29 -0.04 3.26 3.12 1xmwA4 HIS 42 HB3 0.06 -0.12 0.00 -0.04 3.20 3.10 1xmwA4 HIS 42 HD2 0.02 -0.12 -0.47 -0.04 6.97 6.35 1xmwA4 HIS 42 HE1 0.02 -0.07 -0.01 -0.04 7.75 7.66 1xmwA4 ASP 43 H -0.01 0.00 -0.29 -0.55 8.40 7.56 1xmwA4 ASP 43 HA 0.12 0.13 0.69 -0.75 4.63 4.81 1xmwA4 ASP 43 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 1xmwA4 ASP 43 HB3 0.09 -0.14 0.07 -0.04 2.70 2.68 1xmwA4 LYS 44 H 0.11 0.11 0.14 -0.55 8.42 8.23 1xmwA4 LYS 44 HA 0.13 0.09 0.33 -0.75 4.32 4.12 1xmwA4 LYS 44 HB2 0.01 -0.10 0.15 -0.04 1.87 1.88 1xmwA4 LYS 44 HB3 -0.20 -0.02 0.04 -0.04 1.79 1.58 1xmwA4 LYS 44 HG2 -0.19 -0.03 0.05 -0.04 1.46 1.25 1xmwA4 LYS 44 HG3 -0.08 0.12 -0.17 -0.04 1.46 1.29 1xmwA4 LYS 44 HD2 -0.26 -0.08 -0.05 -0.04 1.69 1.26 1xmwA4 LYS 44 HD3 -0.19 0.11 -0.04 -0.04 1.68 1.52 1xmwA4 LYS 44 HE2 -0.04 -0.10 0.11 -0.04 2.99 2.91 1xmwA4 LYS 44 HE3 0.01 -0.07 0.05 -0.04 2.99 2.94 1xmwA4 HIS 45 H 0.16 -0.02 -0.30 -0.55 8.41 7.71 1xmwA4 HIS 45 HA 0.13 0.27 0.62 -0.75 4.63 4.90 1xmwA4 HIS 45 HB2 -0.01 -0.05 0.03 -0.04 3.26 3.20 1xmwA4 HIS 45 HB3 -0.01 -0.01 -0.19 -0.04 3.20 2.94 1xmwA4 HIS 45 HD2 0.04 0.03 -0.24 -0.04 6.97 6.75 1xmwA4 HIS 45 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 1xmwA4 LEU 46 H -0.07 0.85 0.22 -0.55 8.37 8.82 1xmwA4 LEU 46 HA -0.60 0.12 0.77 -0.75 4.35 3.89 1xmwA4 LEU 46 HB2 -3.05 0.06 0.04 -0.04 1.64 -1.35 1xmwA4 LEU 46 HB3 -0.88 -0.06 0.30 -0.04 1.64 0.96 1xmwA4 LEU 46 HG -0.53 0.02 -0.23 -0.04 1.64 0.86 1xmwA4 LEU 46 HD13 -0.81 0.00 -0.01 -0.04 0.93 0.07 1xmwA4 LEU 46 HD23 -0.56 -0.01 -0.02 -0.04 0.89 0.26 1xmwA4 VAL 47 H -0.19 0.23 0.05 -0.55 8.24 7.78 1xmwA4 VAL 47 HA -0.10 0.09 0.36 -0.75 4.13 3.74 1xmwA4 VAL 47 HB -0.08 0.01 0.09 -0.04 2.12 2.09 1xmwA4 VAL 47 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 1xmwA4 VAL 47 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.73 1xmwA4 LEU 48 H -0.06 0.18 0.09 -0.55 8.37 8.04 1xmwA4 LEU 48 HA -0.04 0.18 0.86 -0.75 4.35 4.60 1xmwA4 LEU 48 HB2 0.14 -0.10 0.24 -0.04 1.64 1.88 1xmwA4 LEU 48 HB3 0.15 0.05 0.02 -0.04 1.64 1.81 1xmwA4 LEU 48 HG -0.16 0.13 -0.30 -0.04 1.64 1.27 1xmwA4 LEU 48 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 1xmwA4 LEU 48 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.73 1xmwA4 GLN 49 H -0.02 0.20 0.03 -0.55 8.47 8.14 1xmwA4 GLN 49 HA 0.01 -0.00 0.49 -0.75 4.36 4.11 1xmwA4 GLN 49 HB2 -0.01 0.04 0.06 -0.04 2.15 2.20 1xmwA4 GLN 49 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.99 1xmwA4 GLN 49 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.33 1xmwA4 GLN 49 HG3 -0.02 -0.07 -0.15 -0.04 2.39 2.11 1xmwA4 GLN 49 HE21 -0.04 0.03 0.01 -0.04 6.97 6.94 1xmwA4 GLN 49 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 1xmwA4 ASP 50 H 0.03 0.06 0.10 -0.55 8.40 8.05 1xmwA4 ASP 50 HA 0.03 -0.03 0.30 -0.75 4.63 4.18 1xmwA4 ASP 50 HB2 -0.00 0.01 -0.61 -0.04 2.71 2.08 1xmwA4 ASP 50 HB3 -0.01 -0.00 0.21 -0.04 2.70 2.86 1xmwA4 PHE 51 H 0.17 0.65 -0.03 -0.55 8.34 8.58 1xmwA4 PHE 51 HA -0.03 0.01 0.24 -0.75 4.62 4.09 1xmwA4 PHE 51 HB2 -0.04 0.07 -0.07 -0.04 3.15 3.06 1xmwA4 PHE 51 HB3 -0.03 -0.07 -0.06 -0.04 3.06 2.85 1xmwA4 PHE 51 HD2 -0.05 -0.09 -0.28 -0.04 7.28 6.82 1xmwA4 PHE 51 HE2 -0.05 0.05 -0.12 -0.04 7.38 7.22 1xmwA4 PHE 51 HZ -0.10 -0.02 -0.27 -0.04 7.32 6.89 1xmwA4 SER 52 H -0.34 0.16 0.14 -0.55 8.46 7.87 1xmwA4 SER 52 HA -0.06 0.09 0.50 -0.75 4.49 4.27 1xmwA4 SER 52 HB2 -0.24 -0.04 0.00 -0.04 3.95 3.63 1xmwA4 SER 52 HB3 -0.11 -0.16 0.10 -0.04 3.93 3.72 1xmwA4 GLU 53 H -0.01 0.15 0.20 -0.55 8.60 8.39 1xmwA4 GLU 53 HA 0.15 0.24 0.41 -0.75 4.29 4.34 1xmwA4 GLU 53 HB2 0.01 -0.10 0.23 -0.04 2.09 2.19 1xmwA4 GLU 53 HB3 0.02 0.06 0.03 -0.04 1.99 2.07 1xmwA4 GLU 53 HG2 0.06 0.10 0.14 -0.04 2.34 2.60 1xmwA4 GLU 53 HG3 0.09 -0.10 0.15 -0.04 2.34 2.44 1xmwA4 VAL 54 H -0.05 0.02 -0.00 -0.55 8.24 7.66 1xmwA4 VAL 54 HA -0.05 0.23 0.78 -0.75 4.13 4.34 1xmwA4 VAL 54 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1xmwA4 VAL 54 HG13 -0.02 0.02 0.00 -0.04 0.97 0.94 1xmwA4 VAL 54 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.89 1xmwA4 GLU 55 H -0.12 -0.07 -0.10 -0.55 8.60 7.76 1xmwA4 GLU 55 HA -0.09 0.16 0.52 -0.75 4.29 4.12 1xmwA4 GLU 55 HB2 -0.10 -0.13 0.13 -0.04 2.09 1.95 1xmwA4 GLU 55 HB3 -0.13 0.05 0.03 -0.04 1.99 1.89 1xmwA4 GLU 55 HG2 -0.06 0.01 0.06 -0.04 2.34 2.31 1xmwA4 GLU 55 HG3 -0.07 0.07 0.12 -0.04 2.34 2.43 1xmwA4 ASP 56 H -0.35 0.12 -0.63 -0.55 8.40 6.99 1xmwA4 ASP 56 HA -0.28 0.17 0.78 -0.75 4.63 4.54 1xmwA4 ASP 56 HB2 -0.84 -0.29 -0.05 -0.04 2.71 1.48 1xmwA4 ASP 56 HB3 -3.22 0.10 -0.10 -0.04 2.70 -0.57 1xmwA4 SER 57 H -0.20 0.05 -0.21 -0.55 8.46 7.56 1xmwA4 SER 57 HA 0.08 0.14 0.87 -0.75 4.49 4.82 1xmwA4 SER 57 HB2 -0.07 0.02 0.35 -0.04 3.95 4.21 1xmwA4 SER 57 HB3 -0.14 -0.06 0.17 -0.04 3.93 3.87 1xmwA4 GLY 58 H -0.40 0.44 0.35 -0.55 8.43 8.27 1xmwA4 GLY 58 HA2 -0.63 -0.02 0.34 -0.51 4.01 3.19 1xmwA4 GLY 58 HA3 -0.20 0.12 0.75 -0.51 4.01 4.16 1xmwA4 TYR 59 H 0.06 0.10 0.23 -0.55 8.29 8.12 1xmwA4 TYR 59 HA 0.10 0.22 0.78 -0.75 4.56 4.91 1xmwA4 TYR 59 HB2 0.09 -0.07 0.19 -0.04 3.06 3.23 1xmwA4 TYR 59 HB3 0.18 0.00 0.01 -0.04 2.98 3.13 1xmwA4 TYR 59 HD2 0.32 -0.03 -0.05 -0.04 7.15 7.35 1xmwA4 TYR 59 HE2 0.25 0.02 -0.02 -0.04 6.85 7.06 1xmwA4 TYR 60 H 0.33 0.30 0.37 -0.55 8.29 8.74 1xmwA4 TYR 60 HA 0.19 0.32 0.97 -0.75 4.56 5.28 1xmwA4 TYR 60 HB2 0.04 0.08 0.00 -0.04 3.06 3.15 1xmwA4 TYR 60 HB3 0.11 -0.04 0.02 -0.04 2.98 3.03 1xmwA4 TYR 60 HD2 0.25 -0.05 -0.08 -0.04 7.15 7.23 1xmwA4 TYR 60 HE2 0.10 0.07 -0.06 -0.04 6.85 6.93 1xmwA4 VAL 61 H 0.25 0.42 0.39 -0.55 8.24 8.75 1xmwA4 VAL 61 HA 0.14 0.18 0.81 -0.75 4.13 4.50 1xmwA4 VAL 61 HB -0.13 -0.05 -0.05 -0.04 2.12 1.85 1xmwA4 VAL 61 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.73 1xmwA4 VAL 61 HG23 -0.30 -0.05 0.04 -0.04 0.95 0.61 1xmwA4 CYS 62 H -0.31 0.27 0.28 -0.55 8.50 8.20 1xmwA4 CYS 62 HA -0.37 0.28 1.07 -0.75 4.58 4.81 1xmwA4 CYS 62 HB2 -0.88 0.03 -0.14 -0.04 2.97 1.95 1xmwA4 CYS 62 HB3 -2.08 -0.06 -0.10 -0.04 2.97 0.68 1xmwA4 TYR 63 H -0.67 0.74 0.39 -0.55 8.29 8.20 1xmwA4 TYR 63 HA -0.16 0.12 0.72 -0.75 4.56 4.48 1xmwA4 TYR 63 HB2 -0.09 0.02 0.15 -0.04 3.06 3.11 1xmwA4 TYR 63 HB3 -0.15 0.06 -0.17 -0.04 2.98 2.69 1xmwA4 TYR 63 HD2 -0.09 0.01 -0.37 -0.04 7.15 6.66 1xmwA4 TYR 63 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.63 1xmwA4 THR 64 H 0.07 0.65 0.32 -0.55 8.28 8.77 1xmwA4 THR 64 HA -0.03 0.28 0.93 -0.75 4.39 4.82 1xmwA4 THR 64 HB -0.02 0.01 0.06 -0.04 4.32 4.33 1xmwA4 THR 64 HG23 -0.06 0.05 -0.19 -0.04 1.22 0.99 1xmwA4 PRO 65 HA 0.06 0.13 0.37 -0.51 4.44 4.49 1xmwA4 PRO 65 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1xmwA4 PRO 65 HB3 0.03 0.05 0.09 -0.04 2.02 2.16 1xmwA4 PRO 65 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1xmwA4 PRO 65 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1xmwA4 PRO 65 HD2 -0.00 0.01 0.17 -0.04 3.68 3.83 1xmwA4 PRO 65 HD3 0.00 0.27 0.19 -0.04 3.65 4.07 1xmwA4 ALA 66 H 0.01 -0.06 -0.40 -0.55 8.40 7.41 1xmwA4 ALA 66 HA 0.00 0.23 0.82 -0.75 4.34 4.64 1xmwA4 ALA 66 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.35 1xmwA4 SER 67 H 0.01 -0.10 -0.19 -0.55 8.46 7.63 1xmwA4 SER 67 HA -0.02 0.22 0.86 -0.75 4.49 4.80 1xmwA4 SER 67 HB2 -0.04 0.07 0.01 -0.04 3.95 3.95 1xmwA4 SER 67 HB3 -0.02 -0.02 -0.09 -0.04 3.93 3.76 1xmwA4 ASN 68 H -0.01 0.25 -0.01 -0.55 8.53 8.20 1xmwA4 ASN 68 HA 0.01 0.12 0.92 -0.75 4.76 5.05 1xmwA4 ASN 68 HB2 -0.02 0.00 0.13 -0.04 2.88 2.95 1xmwA4 ASN 68 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.67 1xmwA4 ASN 68 HD21 -0.08 -0.06 -0.08 -0.04 7.03 6.78 1xmwA4 ASN 68 HD22 0.02 0.02 -0.11 -0.04 7.74 7.63 1xmwA4 LYS 69 H -0.05 0.27 0.09 -0.55 8.42 8.17 1xmwA4 LYS 69 HA -0.07 0.15 0.93 -0.75 4.32 4.58 1xmwA4 LYS 69 HB2 -0.08 -0.02 -0.15 -0.04 1.87 1.58 1xmwA4 LYS 69 HB3 -0.12 0.05 0.12 -0.04 1.79 1.81 1xmwA4 LYS 69 HG2 -0.11 0.01 -0.31 -0.04 1.46 1.00 1xmwA4 LYS 69 HG3 -0.07 -0.02 0.01 -0.04 1.46 1.33 1xmwA4 LYS 69 HD2 -0.13 0.08 -0.00 -0.04 1.69 1.60 1xmwA4 LYS 69 HD3 -0.10 0.03 -0.01 -0.04 1.68 1.56 1xmwA4 LYS 69 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.87 1xmwA4 LYS 69 HE3 -0.06 -0.06 -0.01 -0.04 2.99 2.81 1xmwA4 ASN 70 H -0.09 0.17 0.12 -0.55 8.53 8.19 1xmwA4 ASN 70 HA -0.15 0.01 0.44 -0.75 4.76 4.32 1xmwA4 ASN 70 HB2 -0.09 0.07 0.32 -0.04 2.88 3.13 1xmwA4 ASN 70 HB3 -0.47 -0.09 0.29 -0.04 2.79 2.48 1xmwA4 ASN 70 HD21 -0.05 -0.03 -0.11 -0.04 7.03 6.79 1xmwA4 ASN 70 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.68 1xmwA4 THR 71 H -0.26 0.23 0.31 -0.55 8.28 8.02 1xmwA4 THR 71 HA -0.12 0.41 1.01 -0.75 4.39 4.94 1xmwA4 THR 71 HB -0.15 0.04 0.22 -0.04 4.32 4.39 1xmwA4 THR 71 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.17 1xmwA4 TYR 72 H 0.29 0.39 0.31 -0.55 8.29 8.73 1xmwA4 TYR 72 HA 0.20 0.13 0.81 -0.75 4.56 4.95 1xmwA4 TYR 72 HB2 0.37 0.03 0.18 -0.04 3.06 3.60 1xmwA4 TYR 72 HB3 0.37 -0.03 0.03 -0.04 2.98 3.32 1xmwA4 TYR 72 HD2 -0.21 0.01 -0.05 -0.04 7.15 6.86 1xmwA4 TYR 72 HE2 -0.06 -0.02 -0.07 -0.04 6.85 6.65 1xmwA4 LEU 73 H 0.34 0.30 0.32 -0.55 8.37 8.77 1xmwA4 LEU 73 HA 0.29 0.28 1.17 -0.75 4.35 5.33 1xmwA4 LEU 73 HB2 0.15 -0.08 -0.03 -0.04 1.64 1.64 1xmwA4 LEU 73 HB3 -0.07 0.32 0.30 -0.04 1.64 2.15 1xmwA4 LEU 73 HG 0.30 0.11 -0.36 -0.04 1.64 1.65 1xmwA4 LEU 73 HD13 -0.19 -0.04 -0.17 -0.04 0.93 0.50 1xmwA4 LEU 73 HD23 -0.23 -0.02 -0.09 -0.04 0.89 0.51 1xmwA4 TYR 74 H 0.33 0.46 0.31 -0.55 8.29 8.84 1xmwA4 TYR 74 HA -0.22 0.29 0.93 -0.75 4.56 4.80 1xmwA4 TYR 74 HB2 -0.28 -0.07 0.04 -0.04 3.06 2.72 1xmwA4 TYR 74 HB3 0.02 -0.05 0.14 -0.04 2.98 3.05 1xmwA4 TYR 74 HD2 -1.37 -0.07 -0.23 -0.04 7.15 5.44 1xmwA4 TYR 74 HE2 -0.19 -0.02 -0.10 -0.04 6.85 6.50 1xmwA4 LEU 75 H -0.48 0.66 0.40 -0.55 8.37 8.39 1xmwA4 LEU 75 HA -0.93 0.19 0.97 -0.75 4.35 3.83 1xmwA4 LEU 75 HB2 -0.33 0.00 -0.11 -0.04 1.64 1.17 1xmwA4 LEU 75 HB3 -0.09 0.05 0.13 -0.04 1.64 1.68 1xmwA4 LEU 75 HG -0.27 -0.04 -0.29 -0.04 1.64 0.99 1xmwA4 LEU 75 HD13 -1.08 -0.02 -0.02 -0.04 0.93 -0.22 1xmwA4 LEU 75 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.62 1xmwA4 LYS 76 H -0.69 0.43 0.18 -0.55 8.42 7.78 1xmwA4 LYS 76 HA -0.31 0.18 0.92 -0.75 4.32 4.36 1xmwA4 LYS 76 HB2 -1.16 -0.00 -0.21 -0.04 1.87 0.46 1xmwA4 LYS 76 HB3 -1.36 -0.06 0.16 -0.04 1.79 0.48 1xmwA4 LYS 76 HG2 -0.07 0.01 -0.09 -0.04 1.46 1.27 1xmwA4 LYS 76 HG3 -0.16 0.09 -0.08 -0.04 1.46 1.27 1xmwA4 LYS 76 HD2 -0.11 -0.04 -0.09 -0.04 1.69 1.41 1xmwA4 LYS 76 HD3 0.10 -0.04 -0.07 -0.04 1.68 1.64 1xmwA4 LYS 76 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1xmwA4 LYS 76 HE3 -0.14 0.08 0.10 -0.04 2.99 3.00 1xmwA4 ALA 77 H -0.07 0.23 0.08 -0.55 8.40 8.09 1xmwA4 ALA 77 HA -0.12 0.39 1.00 -0.75 4.34 4.87 1xmwA4 ALA 77 HB3 -0.41 -0.01 -0.05 -0.04 1.41 0.91 1xmwA4 ARG 78 H -0.05 0.29 0.16 -0.55 8.46 8.31 1xmwA4 ARG 78 HA 0.07 0.10 0.88 -0.75 4.34 4.63 1xmwA4 ARG 78 HB2 0.02 0.05 -0.15 -0.04 1.90 1.78 1xmwA4 ARG 78 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 1xmwA4 ARG 78 HG2 0.02 -0.05 -0.16 -0.04 1.67 1.44 1xmwA4 ARG 78 HG3 0.04 -0.02 0.01 -0.04 1.67 1.65 1xmwA4 ARG 78 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 1xmwA4 ARG 78 HD3 0.02 0.00 -0.03 -0.04 3.22 3.18 1xmwA4 VAL 79 H 0.10 0.22 0.02 -0.55 8.24 8.03 1xmwA4 VAL 79 HA 0.02 0.11 0.77 -0.75 4.13 4.27 1xmwA4 VAL 79 HB 0.04 -0.11 -0.04 -0.04 2.12 1.96 1xmwA4 VAL 79 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.66 1xmwA4 VAL 79 HG23 0.19 0.01 -0.02 -0.04 0.95 1.09 1xmwA4 GLY 80 H 0.02 0.19 0.11 -0.55 8.43 8.21 1xmwA4 GLY 80 HA2 0.02 0.21 0.92 -0.51 4.01 4.65 1xmwA4 GLY 80 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 1xmwA4 SER 81 H 0.01 0.24 0.16 -0.55 8.46 8.32 1xmwA4 SER 81 HA 0.01 0.17 0.86 -0.75 4.49 4.78 1xmwA4 SER 81 HB2 0.00 -0.11 0.02 -0.04 3.95 3.82 1xmwA4 SER 81 HB3 0.01 0.08 -0.13 -0.04 3.93 3.84 1xmwA4 ALA 82 H 0.00 0.20 0.05 -0.55 8.40 8.10 1xmwA4 ALA 82 HA 0.00 0.23 0.82 -0.75 4.34 4.63 1xmwA4 ALA 82 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1xmwA4 ASP 83 H 0.00 0.02 -0.18 -0.55 8.40 7.69 1xmwA4 ASP 83 HA -0.00 0.28 0.91 -0.75 4.63 5.06 1xmwA4 ASP 83 HB2 0.00 -0.00 -0.02 -0.04 2.71 2.65 1xmwA4 ASP 83 HB3 -0.00 -0.09 0.12 -0.04 2.70 2.69 1xmwA4 ASP 84 H -0.00 0.03 0.01 -0.55 8.40 7.89 1xmwA4 ASP 84 HA -0.00 0.18 0.56 -0.75 4.63 4.62 1xmwA4 ASP 84 HB2 -0.00 -0.04 0.10 -0.04 2.71 2.73 1xmwA4 ASP 84 HB3 -0.00 0.02 0.20 -0.04 2.70 2.87 1xmwA4 ALA 85 H -0.00 0.48 -0.66 -0.55 8.40 7.68 1xmwA4 ALA 85 HA -0.00 0.09 0.81 -0.75 4.34 4.48 1xmwA4 ALA 85 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.29 1xmwA4 LYS 86 H -0.00 0.08 -0.00 -0.55 8.42 7.94 1xmwA4 LYS 86 HA -0.00 0.22 0.72 -0.75 4.32 4.51 1xmwA4 LYS 86 HB2 -0.00 0.06 0.10 -0.04 1.87 1.98 1xmwA4 LYS 86 HB3 -0.00 0.05 -0.22 -0.04 1.79 1.58 1xmwA4 LYS 86 HG2 -0.00 -0.11 -0.17 -0.04 1.46 1.13 1xmwA4 LYS 86 HG3 -0.00 0.05 -0.39 -0.04 1.46 1.08 1xmwA4 LYS 86 HD2 -0.00 0.04 -0.07 -0.04 1.69 1.62 1xmwA4 LYS 86 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.55 1xmwA4 LYS 86 HE2 -0.00 -0.00 -0.08 -0.04 2.99 2.86 1xmwA4 LYS 86 HE3 -0.00 -0.06 -0.12 -0.04 2.99 2.77 1xmwA4 LYS 87 H -0.00 -0.01 -0.01 -0.55 8.42 7.85 1xmwA4 LYS 87 HA -0.00 -0.03 0.30 -0.75 4.32 3.83 1xmwA4 LYS 87 HB2 -0.00 0.24 -0.15 -0.04 1.87 1.92 1xmwA4 LYS 87 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1xmwA4 LYS 87 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.39 1xmwA4 LYS 87 HG3 -0.00 -0.11 -0.13 -0.04 1.46 1.17 1xmwA4 LYS 87 HD2 -0.00 -0.00 -0.13 -0.04 1.69 1.52 1xmwA4 LYS 87 HD3 -0.00 0.07 -0.19 -0.04 1.68 1.52 1xmwA4 LYS 87 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1xmwA4 LYS 87 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1xmwA4 ASP 88 H -0.00 -0.01 -0.03 -0.55 8.40 7.82 1xmwA4 ASP 88 HA -0.00 0.23 0.59 -0.75 4.63 4.70 1xmwA4 ASP 88 HB2 -0.00 -0.14 0.15 -0.04 2.71 2.67 1xmwA4 ASP 88 HB3 -0.00 0.04 0.01 -0.04 2.70 2.71 1xmwA4 ALA 89 H -0.00 -0.06 0.03 -0.55 8.40 7.82 1xmwA4 ALA 89 HA -0.00 0.29 0.84 -0.75 4.34 4.71 1xmwA4 ALA 89 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 1xmwA4 ALA 90 H -0.00 -0.01 0.05 -0.55 8.40 7.89 1xmwA4 ALA 90 HA -0.00 0.22 0.57 -0.75 4.34 4.37 1xmwA4 ALA 90 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.35 1xmwA4 LYS 91 H -0.00 0.11 0.12 -0.55 8.42 8.10 1xmwA4 LYS 91 HA -0.01 -0.03 0.42 -0.75 4.32 3.95 1xmwA4 LYS 91 HB2 -0.01 0.22 -0.10 -0.04 1.87 1.94 1xmwA4 LYS 91 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 1xmwA4 LYS 91 HG2 -0.01 0.06 0.08 -0.04 1.46 1.55 1xmwA4 LYS 91 HG3 -0.00 -0.24 -0.05 -0.04 1.46 1.13 1xmwA4 LYS 91 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1xmwA4 LYS 91 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 1xmwA4 LYS 91 HE2 -0.01 0.04 0.03 -0.04 2.99 3.02 1xmwA4 LYS 91 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1xmwA4 LYS 92 H -0.01 0.05 -0.01 -0.55 8.42 7.89 1xmwA4 LYS 92 HA -0.01 0.28 0.81 -0.75 4.32 4.65 1xmwA4 LYS 92 HB2 -0.01 -0.10 -0.04 -0.04 1.87 1.68 1xmwA4 LYS 92 HB3 -0.01 0.06 0.10 -0.04 1.79 1.91 1xmwA4 LYS 92 HG2 -0.01 0.13 -0.09 -0.04 1.46 1.45 1xmwA4 LYS 92 HG3 -0.00 -0.08 -0.31 -0.04 1.46 1.02 1xmwA4 LYS 92 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.62 1xmwA4 LYS 92 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1xmwA4 LYS 92 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 1xmwA4 LYS 92 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1xmwA4 ASP 93 H -0.01 -0.02 -0.20 -0.55 8.40 7.63 1xmwA4 ASP 93 HA -0.01 -0.02 0.33 -0.75 4.63 4.17 1xmwA4 ASP 93 HB2 -0.02 -0.03 -0.37 -0.04 2.71 2.25 1xmwA4 ASP 93 HB3 -0.01 0.12 0.18 -0.04 2.70 2.94 1xmwA4 ASP 94 H -0.01 0.06 0.04 -0.55 8.40 7.94 1xmwA4 ASP 94 HA -0.00 0.02 0.34 -0.75 4.63 4.23 1xmwA4 ASP 94 HB2 -0.00 0.01 0.21 -0.04 2.71 2.89 1xmwA4 ASP 94 HB3 -0.00 0.03 0.11 -0.04 2.70 2.79 1xmwA4 ALA 95 H -0.01 0.34 0.34 -0.55 8.40 8.53 1xmwA4 ALA 95 HA -0.00 0.12 0.77 -0.75 4.34 4.47 1xmwA4 ALA 95 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1xmwA4 LYS 96 H -0.00 0.08 -0.04 -0.55 8.42 7.91 1xmwA4 LYS 96 HA -0.00 0.23 0.74 -0.75 4.32 4.53 1xmwA4 LYS 96 HB2 -0.00 -0.07 0.11 -0.04 1.87 1.87 1xmwA4 LYS 96 HB3 -0.00 0.02 0.21 -0.04 1.79 1.98 1xmwA4 LYS 96 HG2 -0.00 0.04 0.05 -0.04 1.46 1.51 1xmwA4 LYS 96 HG3 -0.00 0.00 -0.11 -0.04 1.46 1.31 1xmwA4 LYS 96 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1xmwA4 LYS 96 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1xmwA4 LYS 96 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1xmwA4 LYS 96 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 1xmwA4 LYS 97 H -0.00 0.11 -0.57 -0.55 8.42 7.40 1xmwA4 LYS 97 HA 0.00 0.20 0.79 -0.75 4.32 4.56 1xmwA4 LYS 97 HB2 0.00 0.02 -0.04 -0.04 1.87 1.81 1xmwA4 LYS 97 HB3 0.00 -0.10 0.12 -0.04 1.79 1.77 1xmwA4 LYS 97 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1xmwA4 LYS 97 HG3 0.00 0.10 -0.32 -0.04 1.46 1.21 1xmwA4 LYS 97 HD2 0.00 0.05 -0.06 -0.04 1.69 1.63 1xmwA4 LYS 97 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 1xmwA4 LYS 97 HE2 -0.00 0.04 -0.14 -0.04 2.99 2.84 1xmwA4 LYS 97 HE3 -0.00 -0.22 -0.27 -0.04 2.99 2.46 1xmwA4 ASP 98 H 0.00 0.10 0.09 -0.55 8.40 8.05 1xmwA4 ASP 98 HA 0.01 0.01 0.32 -0.75 4.63 4.22 1xmwA4 ASP 98 HB2 0.00 -0.08 -0.28 -0.04 2.71 2.32 1xmwA4 ASP 98 HB3 0.00 0.18 0.25 -0.04 2.70 3.09 1xmwA4 ASP 99 H 0.00 0.09 -0.10 -0.55 8.40 7.85 1xmwA4 ASP 99 HA 0.00 0.18 0.81 -0.75 4.63 4.86 1xmwA4 ASP 99 HB2 0.00 0.07 -0.16 -0.04 2.71 2.58 1xmwA4 ASP 99 HB3 0.00 -0.00 0.12 -0.04 2.70 2.78 1xmwA4 ALA 100 H 0.01 0.25 0.01 -0.55 8.40 8.12 1xmwA4 ALA 100 HA 0.01 0.17 0.40 -0.75 4.34 4.17 1xmwA4 ALA 100 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1xmwA4 LYS 101 H 0.01 0.06 -0.09 -0.55 8.42 7.84 1xmwA4 LYS 101 HA 0.01 -0.00 0.24 -0.75 4.32 3.81 1xmwA4 LYS 101 HB2 0.00 0.00 -0.48 -0.04 1.87 1.35 1xmwA4 LYS 101 HB3 0.00 0.16 0.01 -0.04 1.79 1.92 1xmwA4 LYS 101 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 1xmwA4 LYS 101 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.37 1xmwA4 LYS 101 HD2 0.00 0.05 -0.00 -0.04 1.69 1.70 1xmwA4 LYS 101 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1xmwA4 LYS 101 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1xmwA4 LYS 101 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1xmwA4 LYS 102 H 0.01 -0.06 -0.40 -0.55 8.42 7.42 1xmwA4 LYS 102 HA 0.00 -0.06 0.19 -0.75 4.32 3.70 1xmwA4 LYS 102 HB2 0.00 0.22 -0.29 -0.04 1.87 1.76 1xmwA4 LYS 102 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1xmwA4 LYS 102 HG2 0.01 -0.10 -0.10 -0.04 1.46 1.22 1xmwA4 LYS 102 HG3 0.00 0.02 -0.10 -0.04 1.46 1.35 1xmwA4 LYS 102 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1xmwA4 LYS 102 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1xmwA4 LYS 102 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1xmwA4 LYS 102 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1xmwA4 ASP 103 H 0.00 0.10 -0.30 -0.55 8.40 7.66 1xmwA4 ASP 103 HA 0.00 0.01 0.61 -0.75 4.63 4.51 1xmwA4 ASP 103 HB2 0.00 0.19 -0.47 -0.04 2.71 2.39 1xmwA4 ASP 103 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1xmwA4 GLY 104 H 0.00 0.11 0.02 -0.55 8.43 8.02 1xmwA4 GLY 104 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1xmwA4 GLY 104 HA3 0.00 0.10 0.48 -0.51 4.01 4.09 1xmwA4 SER 105 H 0.00 0.13 0.03 -0.55 8.46 8.08 1xmwA4 SER 105 HA 0.01 0.18 0.61 -0.75 4.49 4.53 1xmwA4 SER 105 HB2 0.01 -0.08 0.12 -0.04 3.95 3.96 1xmwA4 SER 105 HB3 0.01 0.07 -0.42 -0.04 3.93 3.54 1xmwA4 GLN 106 H 0.01 0.12 0.12 -0.55 8.47 8.17 1xmwA4 GLN 106 HA 0.01 0.07 0.51 -0.75 4.36 4.19 1xmwA4 GLN 106 HB2 0.01 0.00 0.17 -0.04 2.15 2.29 1xmwA4 GLN 106 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 1xmwA4 GLN 106 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 1xmwA4 GLN 106 HG3 0.01 0.01 0.07 -0.04 2.39 2.43 1xmwA4 GLN 106 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1xmwA4 GLN 106 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1xmwA4 THR 107 H 0.00 0.16 0.10 -0.55 8.28 8.00 1xmwA4 THR 107 HA -0.00 0.20 0.80 -0.75 4.39 4.64 1xmwA4 THR 107 HB -0.00 0.01 0.19 -0.04 4.32 4.47 1xmwA4 THR 107 HG23 0.00 0.06 -0.16 -0.04 1.22 1.08 1xmwA4 ASN 108 H -0.00 0.22 -0.23 -0.55 8.53 7.98 1xmwA4 ASN 108 HA -0.00 0.12 0.59 -0.75 4.76 4.71 1xmwA4 ASN 108 HB2 -0.00 0.12 -0.29 -0.04 2.88 2.67 1xmwA4 ASN 108 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.68 1xmwA4 ASN 108 HD21 -0.00 -0.04 -0.26 -0.04 7.03 6.69 1xmwA4 ASN 108 HD22 -0.00 0.00 -0.14 -0.04 7.74 7.56 1xmwA4 LYS 109 H -0.01 0.25 0.01 -0.55 8.42 8.12 1xmwA4 LYS 109 HA -0.01 0.03 0.58 -0.75 4.32 4.18 1xmwA4 LYS 109 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 1xmwA4 LYS 109 HB3 -0.01 0.14 -0.23 -0.04 1.79 1.65 1xmwA4 LYS 109 HG2 -0.02 0.03 -0.16 -0.04 1.46 1.28 1xmwA4 LYS 109 HG3 -0.02 -0.02 0.13 -0.04 1.46 1.52 1xmwA4 LYS 109 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1xmwA4 LYS 109 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 1xmwA4 LYS 109 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1xmwA4 LYS 109 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1xmwA4 ALA 110 H -0.01 0.13 0.05 -0.55 8.40 8.02 1xmwA4 ALA 110 HA -0.03 0.22 0.58 -0.75 4.34 4.36 1xmwA4 ALA 110 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1xmwA4 LYS 111 H -0.01 -0.02 0.07 -0.55 8.42 7.91 1xmwA4 LYS 111 HA 0.04 0.22 0.89 -0.75 4.32 4.71 1xmwA4 LYS 111 HB2 0.07 0.03 0.02 -0.04 1.87 1.95 1xmwA4 LYS 111 HB3 0.03 0.03 -0.09 -0.04 1.79 1.72 1xmwA4 LYS 111 HG2 0.02 -0.15 0.10 -0.04 1.46 1.38 1xmwA4 LYS 111 HG3 0.06 0.07 -0.06 -0.04 1.46 1.49 1xmwA4 LYS 111 HD2 0.07 0.04 -0.04 -0.04 1.69 1.72 1xmwA4 LYS 111 HD3 0.05 0.03 -0.05 -0.04 1.68 1.66 1xmwA4 LYS 111 HE2 0.01 -0.12 -0.03 -0.04 2.99 2.81 1xmwA4 LYS 111 HE3 0.02 0.06 -0.01 -0.04 2.99 3.01 1xmwA4 ARG 112 H -0.04 -0.08 0.03 -0.55 8.46 7.82 1xmwA4 ARG 112 HA -0.07 0.04 0.37 -0.75 4.34 3.93 1xmwA4 ARG 112 HB2 -0.15 -0.00 0.10 -0.04 1.90 1.80 1xmwA4 ARG 112 HB3 -0.30 0.11 -0.03 -0.04 1.80 1.54 1xmwA4 ARG 112 HG2 -0.06 -0.02 -0.02 -0.04 1.67 1.53 1xmwA4 ARG 112 HG3 -0.06 -0.06 0.03 -0.04 1.67 1.54 1xmwA4 ARG 112 HD2 -0.14 0.02 -0.03 -0.04 3.22 3.03 1xmwA4 ARG 112 HD3 -0.35 0.05 -0.04 -0.04 3.22 2.85 1xmwA4 ALA 113 H -0.28 0.26 0.29 -0.55 8.40 8.12 1xmwA4 ALA 113 HA -0.25 0.04 0.33 -0.75 4.34 3.71 1xmwA4 ALA 113 HB3 -0.16 0.01 0.10 -0.04 1.41 1.32 1xmwA4 LEU 114 H -2.45 -0.00 0.04 -0.55 8.37 5.41 1xmwA4 LEU 114 HA -0.31 0.51 0.97 -0.75 4.35 4.77 1xmwA4 LEU 114 HB2 -0.13 -0.10 -0.10 -0.04 1.64 1.27 1xmwA4 LEU 114 HB3 -0.07 -0.05 -0.10 -0.04 1.64 1.37 1xmwA4 LEU 114 HG -0.05 0.13 -0.05 -0.04 1.64 1.63 1xmwA4 LEU 114 HD13 0.12 -0.02 -0.37 -0.04 0.93 0.62 1xmwA4 LEU 114 HD23 0.26 -0.02 -0.29 -0.04 0.89 0.79 1xmwA4 GLU 115 H -0.12 0.51 0.33 -0.55 8.60 8.78 1xmwA4 GLU 115 HA 0.07 0.07 0.54 -0.75 4.29 4.22 1xmwA4 GLU 115 HB2 -0.14 0.06 -0.19 -0.04 2.09 1.78 1xmwA4 GLU 115 HB3 -0.04 -0.01 -0.04 -0.04 1.99 1.86 1xmwA4 GLU 115 HG2 -0.24 -0.03 0.09 -0.04 2.34 2.12 1xmwA4 GLU 115 HG3 -0.36 0.08 -0.59 -0.04 2.34 1.43 1xmwA4 VAL 116 H 0.26 0.20 0.14 -0.55 8.24 8.29 1xmwA4 VAL 116 HA -0.02 0.32 1.06 -0.75 4.13 4.75 1xmwA4 VAL 116 HB 0.12 -0.02 -0.25 -0.04 2.12 1.93 1xmwA4 VAL 116 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.82 1xmwA4 VAL 116 HG23 -0.07 0.05 -0.20 -0.04 0.95 0.69 1xmwA4 LEU 117 H -0.06 0.45 0.31 -0.55 8.37 8.53 1xmwA4 LEU 117 HA -0.05 0.19 0.91 -0.75 4.35 4.64 1xmwA4 LEU 117 HB2 -0.02 -0.00 -0.11 -0.04 1.64 1.47 1xmwA4 LEU 117 HB3 -0.02 -0.02 -0.10 -0.04 1.64 1.45 1xmwA4 LEU 117 HG 0.03 0.08 0.05 -0.04 1.64 1.76 1xmwA4 LEU 117 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.79 1xmwA4 LEU 117 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1xmwA4 GLU 118 H -0.03 0.18 0.10 -0.55 8.60 8.31 1xmwA4 GLU 118 HA -0.04 0.40 1.12 -0.75 4.29 5.02 1xmwA4 GLU 118 HB2 0.04 -0.03 0.18 -0.04 2.09 2.25 1xmwA4 GLU 118 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.97 1xmwA4 GLU 118 HG2 0.11 0.03 -0.15 -0.04 2.34 2.28 1xmwA4 GLU 118 HG3 -0.09 -0.02 -0.55 -0.04 2.34 1.63 1xmwA4 ALA 119 H -0.02 0.46 0.14 -0.55 8.40 8.43 1xmwA4 ALA 119 HA 0.00 0.15 0.93 -0.75 4.34 4.68 1xmwA4 ALA 119 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29 1xmwA4 GLU 120 H 0.00 0.18 0.14 -0.55 8.60 8.38 1xmwA4 GLU 120 HA 0.00 0.04 0.33 -0.75 4.29 3.92 1xmwA4 GLU 120 HB2 -0.01 -0.02 -0.09 -0.04 2.09 1.93 1xmwA4 GLU 120 HB3 -0.01 0.19 -0.07 -0.04 1.99 2.05 1xmwA4 GLU 120 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 1xmwA4 GLU 120 HG3 -0.00 0.01 0.11 -0.04 2.34 2.41 1xmwA4 ASP 121 H 0.01 0.08 -0.24 -0.55 8.40 7.71 1xmwA4 ASP 121 HA 0.01 -0.00 0.24 -0.75 4.63 4.12 1xmwA4 ASP 121 HB2 0.00 -0.03 -0.57 -0.04 2.71 2.06 1xmwA4 ASP 121 HB3 -0.00 0.02 0.19 -0.04 2.70 2.86 1xmwA4 LYS 122 H -0.01 0.35 -0.73 -0.55 8.42 7.47 1xmwA4 LYS 122 HA -0.04 0.16 1.04 -0.75 4.32 4.72 1xmwA4 LYS 122 HB2 -0.03 0.16 0.06 -0.04 1.87 2.03 1xmwA4 LYS 122 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 1xmwA4 LYS 122 HG2 -0.03 -0.07 -0.16 -0.04 1.46 1.17 1xmwA4 LYS 122 HG3 -0.02 0.05 -0.54 -0.04 1.46 0.91 1xmwA4 LYS 122 HD2 -0.01 0.08 0.05 -0.04 1.69 1.77 1xmwA4 LYS 122 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.50 1xmwA4 LYS 122 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1xmwA4 LYS 122 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1xmwA4 VAL 123 H -0.07 0.44 0.23 -0.55 8.24 8.28 1xmwA4 VAL 123 HA -0.08 0.36 1.09 -0.75 4.13 4.75 1xmwA4 VAL 123 HB -0.15 0.00 -0.09 -0.04 2.12 1.85 1xmwA4 VAL 123 HG13 -0.12 0.01 -0.26 -0.04 0.97 0.55 1xmwA4 VAL 123 HG23 -0.17 -0.03 -0.16 -0.04 0.95 0.55 1xmwA4 ILE 124 H -0.08 0.45 0.35 -0.55 8.25 8.41 1xmwA4 ILE 124 HA -0.11 0.18 0.98 -0.75 4.18 4.48 1xmwA4 ILE 124 HB -0.06 -0.07 0.03 -0.04 1.89 1.75 1xmwA4 ILE 124 HG12 -0.06 -0.07 -0.04 -0.04 1.49 1.29 1xmwA4 ILE 124 HG13 -0.07 0.11 0.26 -0.04 1.21 1.47 1xmwA4 ILE 124 HG23 -0.07 -0.08 0.04 -0.04 0.93 0.77 1xmwA4 ILE 124 HD13 -0.05 -0.03 -0.28 -0.04 0.88 0.47 1xmwA4 LEU 125 H -0.16 0.19 0.28 -0.55 8.37 8.13 1xmwA4 LEU 125 HA -0.10 0.24 0.89 -0.75 4.35 4.62 1xmwA4 LEU 125 HB2 -0.20 -0.05 -0.03 -0.04 1.64 1.33 1xmwA4 LEU 125 HB3 -0.20 0.06 -0.04 -0.04 1.64 1.42 1xmwA4 LEU 125 HG -0.36 -0.08 -0.03 -0.04 1.64 1.13 1xmwA4 LEU 125 HD13 -1.57 0.02 -0.17 -0.04 0.93 -0.83 1xmwA4 LEU 125 HD23 -0.33 -0.00 -0.35 -0.04 0.89 0.17 1xmwA4 LYS 126 H -0.06 0.70 0.38 -0.55 8.42 8.89 1xmwA4 LYS 126 HA -0.06 0.25 1.08 -0.75 4.32 4.83 1xmwA4 LYS 126 HB2 -0.08 0.01 0.01 -0.04 1.87 1.76 1xmwA4 LYS 126 HB3 -0.06 0.02 0.02 -0.04 1.79 1.73 1xmwA4 LYS 126 HG2 -0.06 -0.05 -0.55 -0.04 1.46 0.76 1xmwA4 LYS 126 HG3 -0.05 0.19 -0.06 -0.04 1.46 1.50 1xmwA4 LYS 126 HD2 -0.05 0.03 -0.12 -0.04 1.69 1.51 1xmwA4 LYS 126 HD3 -0.04 -0.04 -0.15 -0.04 1.68 1.40 1xmwA4 LYS 126 HE2 -0.03 -0.05 -0.28 -0.04 2.99 2.60 1xmwA4 LYS 126 HE3 -0.06 -0.01 -0.21 -0.04 2.99 2.67 1xmwA4 CYS 127 H -0.06 0.53 0.29 -0.55 8.50 8.71 1xmwA4 CYS 127 HA -0.13 0.26 0.82 -0.75 4.58 4.77 1xmwA4 CYS 127 HB2 -0.03 -0.03 -0.15 -0.04 2.97 2.71 1xmwA4 CYS 127 HB3 -0.03 0.22 -0.01 -0.04 2.97 3.11 1xmwA4 ASN 128 H -0.08 0.15 0.09 -0.55 8.53 8.14 1xmwA4 ASN 128 HA -0.05 0.06 0.38 -0.75 4.76 4.39 1xmwA4 ASN 128 HB2 -0.06 0.01 0.15 -0.04 2.88 2.94 1xmwA4 ASN 128 HB3 -0.03 0.02 0.02 -0.04 2.79 2.75 1xmwA4 ASN 128 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.93 1xmwA4 ASN 128 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.67 1xmwA4 SER 129 H -0.03 0.01 -0.84 -0.55 8.46 7.05 1xmwA4 SER 129 HA -0.02 0.06 0.35 -0.75 4.49 4.13 1xmwA4 SER 129 HB2 -0.01 -0.07 0.16 -0.04 3.95 3.99 1xmwA4 SER 129 HB3 -0.01 0.19 -0.40 -0.04 3.93 3.66 1xmwA4 SER 130 H -0.00 0.07 0.06 -0.55 8.46 8.04 1xmwA4 SER 130 HA -0.00 0.17 0.37 -0.75 4.49 4.27 1xmwA4 SER 130 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1xmwA4 SER 130 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1xmwA4 ILE 131 H 0.00 0.24 0.29 -0.55 8.25 8.23 1xmwA4 ILE 131 HA 0.03 0.10 0.73 -0.75 4.18 4.28 1xmwA4 ILE 131 HB 0.01 -0.08 -0.08 -0.04 1.89 1.70 1xmwA4 ILE 131 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.32 1xmwA4 ILE 131 HG13 -0.02 0.31 0.05 -0.04 1.21 1.51 1xmwA4 ILE 131 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1xmwA4 ILE 131 HD13 -0.06 -0.01 -0.38 -0.04 0.88 0.39 1xmwA4 THR 132 H 0.08 0.69 0.24 -0.55 8.28 8.73 1xmwA4 THR 132 HA 0.05 0.09 0.55 -0.75 4.39 4.33 1xmwA4 THR 132 HB 0.08 -0.19 0.20 -0.04 4.32 4.37 1xmwA4 THR 132 HG23 0.04 0.01 -0.09 -0.04 1.22 1.15 1xmwA4 LEU 133 H 0.06 0.23 0.13 -0.55 8.37 8.24 1xmwA4 LEU 133 HA 0.18 0.03 0.43 -0.75 4.35 4.24 1xmwA4 LEU 133 HB2 0.06 0.01 0.13 -0.04 1.64 1.79 1xmwA4 LEU 133 HB3 0.06 0.03 0.13 -0.04 1.64 1.82 1xmwA4 LEU 133 HG 0.06 0.01 -0.06 -0.04 1.64 1.61 1xmwA4 LEU 133 HD13 0.15 0.03 -0.27 -0.04 0.93 0.80 1xmwA4 LEU 133 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.83 1xmwA4 LEU 134 H 0.12 0.24 0.43 -0.55 8.37 8.61 1xmwA4 LEU 134 HA 0.04 0.03 0.44 -0.75 4.35 4.10 1xmwA4 LEU 134 HB2 -0.03 0.14 0.04 -0.04 1.64 1.74 1xmwA4 LEU 134 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.53 1xmwA4 LEU 134 HG 0.07 0.13 0.14 -0.04 1.64 1.93 1xmwA4 LEU 134 HD13 0.01 -0.01 -0.37 -0.04 0.93 0.52 1xmwA4 LEU 134 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.83 1xmwA4 GLN 135 H 0.02 0.43 0.22 -0.55 8.47 8.59 1xmwA4 GLN 135 HA 0.04 0.15 0.36 -0.75 4.36 4.15 1xmwA4 GLN 135 HB2 0.01 0.06 -0.57 -0.04 2.15 1.61 1xmwA4 GLN 135 HB3 -0.00 -0.07 -0.03 -0.04 2.02 1.88 1xmwA4 GLN 135 HG2 0.01 -0.02 0.09 -0.04 2.40 2.44 1xmwA4 GLN 135 HG3 0.02 0.00 0.22 -0.04 2.39 2.59 1xmwA4 GLN 135 HE21 0.02 -0.03 0.10 -0.04 6.97 7.01 1xmwA4 GLN 135 HE22 0.01 -0.03 0.08 -0.04 7.69 7.71 1xmwA4 GLY 136 H 0.03 0.13 0.16 -0.55 8.43 8.21 1xmwA4 GLY 136 HA2 0.05 0.04 0.40 -0.51 4.01 3.99 1xmwA4 GLY 136 HA3 0.06 -0.05 0.71 -0.51 4.01 4.21 1xmwA4 THR 137 H 0.14 0.70 0.46 -0.55 8.28 9.03 1xmwA4 THR 137 HA 0.07 0.01 0.39 -0.75 4.39 4.10 1xmwA4 THR 137 HB 0.09 -0.04 0.13 -0.04 4.32 4.45 1xmwA4 THR 137 HG23 0.30 -0.04 -0.13 -0.04 1.22 1.31 1xmwA4 ALA 138 H 0.05 0.19 0.20 -0.55 8.40 8.31 1xmwA4 ALA 138 HA 0.07 0.08 0.60 -0.75 4.34 4.34 1xmwA4 ALA 138 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1xmwA4 GLY 139 H -0.00 0.22 -0.49 -0.55 8.43 7.61 1xmwA4 GLY 139 HA2 -0.01 0.09 0.31 -0.51 4.01 3.88 1xmwA4 GLY 139 HA3 -0.04 -0.05 0.09 -0.51 4.01 3.51 1xmwA4 GLN 140 H -0.04 0.05 0.12 -0.55 8.47 8.05 1xmwA4 GLN 140 HA -0.01 0.20 0.85 -0.75 4.36 4.64 1xmwA4 GLN 140 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1xmwA4 GLN 140 HB3 -0.02 0.08 -0.03 -0.04 2.02 2.01 1xmwA4 GLN 140 HG2 -0.01 0.01 0.14 -0.04 2.40 2.51 1xmwA4 GLN 140 HG3 -0.01 0.07 -0.15 -0.04 2.39 2.26 1xmwA4 GLN 140 HE21 -0.00 0.01 0.04 -0.04 6.97 6.97 1xmwA4 GLN 140 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.62 1xmwA4 GLU 141 H -0.01 0.15 0.15 -0.55 8.60 8.35 1xmwA4 GLU 141 HA -0.03 0.19 0.59 -0.75 4.29 4.29 1xmwA4 GLU 141 HB2 -0.01 0.05 0.18 -0.04 2.09 2.27 1xmwA4 GLU 141 HB3 -0.01 -0.19 0.15 -0.04 1.99 1.90 1xmwA4 GLU 141 HG2 -0.01 0.04 0.11 -0.04 2.34 2.44 1xmwA4 GLU 141 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.37 1xmwA4 VAL 142 H -0.03 0.66 0.27 -0.55 8.24 8.59 1xmwA4 VAL 142 HA -0.03 0.16 0.26 -0.75 4.13 3.76 1xmwA4 VAL 142 HB -0.03 0.02 0.03 -0.04 2.12 2.10 1xmwA4 VAL 142 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.83 1xmwA4 VAL 142 HG23 -0.03 0.05 0.03 -0.04 0.95 0.96 1xmwA4 SER 143 H -0.02 0.13 0.10 -0.55 8.46 8.12 1xmwA4 SER 143 HA -0.01 0.12 0.37 -0.75 4.49 4.21 1xmwA4 SER 143 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1xmwA4 SER 143 HB3 -0.01 0.01 0.14 -0.04 3.93 4.02 1xmwA4 ASP 144 H -0.02 -0.12 -0.41 -0.55 8.40 7.30 1xmwA4 ASP 144 HA -0.01 0.27 0.67 -0.75 4.63 4.81 1xmwA4 ASP 144 HB2 -0.01 -0.08 -0.15 -0.04 2.71 2.43 1xmwA4 ASP 144 HB3 -0.01 0.00 0.16 -0.04 2.70 2.81 1xmwA4 ASN 145 H -0.01 0.41 -0.25 -0.55 8.53 8.13 1xmwA4 ASN 145 HA -0.01 0.04 0.39 -0.75 4.76 4.42 1xmwA4 ASN 145 HB2 -0.00 -0.01 -0.49 -0.04 2.88 2.34 1xmwA4 ASN 145 HB3 -0.01 0.06 0.16 -0.04 2.79 2.96 1xmwA4 ASN 145 HD21 0.01 0.07 0.04 -0.04 7.03 7.10 1xmwA4 ASN 145 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1xmwA4 LYS 146 H -0.02 -0.15 -0.78 -0.55 8.42 6.91 1xmwA4 LYS 146 HA -0.02 0.23 0.23 -0.75 4.32 4.00 1xmwA4 LYS 146 HB2 -0.02 -0.10 -0.05 -0.04 1.87 1.66 1xmwA4 LYS 146 HB3 -0.03 -0.03 -0.09 -0.04 1.79 1.60 1xmwA4 LYS 146 HG2 -0.03 0.14 -0.03 -0.04 1.46 1.49 1xmwA4 LYS 146 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1xmwA4 LYS 146 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 1xmwA4 LYS 146 HD3 -0.03 -0.09 -0.05 -0.04 1.68 1.47 1xmwA4 LYS 146 HE2 -0.04 -0.01 0.06 -0.04 2.99 2.96 1xmwA4 LYS 146 HE3 -0.04 0.10 -0.01 -0.04 2.99 3.01 1xmwA4 THR 147 H -0.03 -0.17 -0.18 -0.55 8.28 7.35 1xmwA4 THR 147 HA -0.06 0.44 0.84 -0.75 4.39 4.86 1xmwA4 THR 147 HB -0.05 -0.01 -0.01 -0.04 4.32 4.21 1xmwA4 THR 147 HG23 -0.05 0.04 0.06 -0.04 1.22 1.23 1xmwA4 LEU 148 H -0.08 0.35 0.31 -0.55 8.37 8.40 1xmwA4 LEU 148 HA -0.06 0.41 0.84 -0.75 4.35 4.79 1xmwA4 LEU 148 HB2 -0.15 -0.04 -0.06 -0.04 1.64 1.35 1xmwA4 LEU 148 HB3 -0.15 -0.02 -0.14 -0.04 1.64 1.29 1xmwA4 LEU 148 HG -0.05 0.10 -0.14 -0.04 1.64 1.51 1xmwA4 LEU 148 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.62 1xmwA4 LEU 148 HD23 -0.05 -0.01 -0.36 -0.04 0.89 0.43 1xmwA4 ASN 149 H -0.06 0.47 0.23 -0.55 8.53 8.62 1xmwA4 ASN 149 HA -0.07 0.25 1.07 -0.75 4.76 5.25 1xmwA4 ASN 149 HB2 -0.04 0.02 0.00 -0.04 2.88 2.82 1xmwA4 ASN 149 HB3 -0.04 0.02 0.17 -0.04 2.79 2.90 1xmwA4 ASN 149 HD21 -0.05 -0.09 0.05 -0.04 7.03 6.90 1xmwA4 ASN 149 HD22 -0.04 0.02 0.01 -0.04 7.74 7.68 1xmwA4 LEU 150 H -0.09 0.45 0.21 -0.55 8.37 8.39 1xmwA4 LEU 150 HA -0.04 0.00 0.53 -0.75 4.35 4.09 1xmwA4 LEU 150 HB2 -0.09 0.07 0.03 -0.04 1.64 1.61 1xmwA4 LEU 150 HB3 -0.05 -0.00 -0.01 -0.04 1.64 1.54 1xmwA4 LEU 150 HG -0.14 0.02 -0.08 -0.04 1.64 1.40 1xmwA4 LEU 150 HD13 -0.09 0.01 -0.16 -0.04 0.93 0.64 1xmwA4 LEU 150 HD23 -0.08 0.04 -0.18 -0.04 0.89 0.63 1xmwA4 GLY 151 H -0.06 0.14 0.06 -0.55 8.43 8.03 1xmwA4 GLY 151 HA2 -0.03 0.02 0.24 -0.51 4.01 3.72 1xmwA4 GLY 151 HA3 -0.04 0.18 0.89 -0.51 4.01 4.53 1xmwA4 LYS 152 H -0.03 0.12 0.14 -0.55 8.42 8.09 1xmwA4 LYS 152 HA -0.03 0.38 0.87 -0.75 4.32 4.77 1xmwA4 LYS 152 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.97 1xmwA4 LYS 152 HB3 -0.02 -0.20 0.05 -0.04 1.79 1.58 1xmwA4 LYS 152 HG2 -0.01 -0.14 0.22 -0.04 1.46 1.49 1xmwA4 LYS 152 HG3 -0.01 0.21 0.15 -0.04 1.46 1.77 1xmwA4 LYS 152 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1xmwA4 LYS 152 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 1xmwA4 LYS 152 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1xmwA4 LYS 152 HE3 0.00 -0.05 0.06 -0.04 2.99 2.96 1xmwA4 ARG 153 H -0.02 0.50 0.19 -0.55 8.46 8.57 1xmwA4 ARG 153 HA -0.18 0.17 0.54 -0.75 4.34 4.11 1xmwA4 ARG 153 HB2 0.09 0.04 -0.05 -0.04 1.90 1.94 1xmwA4 ARG 153 HB3 -0.02 0.01 -0.27 -0.04 1.80 1.49 1xmwA4 ARG 153 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 1xmwA4 ARG 153 HG3 0.04 0.05 -0.20 -0.04 1.67 1.53 1xmwA4 ARG 153 HD2 0.09 0.03 -0.12 -0.04 3.22 3.18 1xmwA4 ARG 153 HD3 0.04 -0.08 -0.05 -0.04 3.22 3.10 1xmwA4 ILE 154 H -0.00 0.07 -0.02 -0.55 8.25 7.75 1xmwA4 ILE 154 HA 0.05 0.18 0.45 -0.75 4.18 4.10 1xmwA4 ILE 154 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1xmwA4 ILE 154 HG12 0.02 0.00 0.03 -0.04 1.49 1.50 1xmwA4 ILE 154 HG13 0.03 0.07 0.06 -0.04 1.21 1.33 1xmwA4 ILE 154 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1xmwA4 ILE 154 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.82 1xmwA4 GLU 155 H -0.03 0.07 -0.82 -0.55 8.60 7.28 1xmwA4 GLU 155 HA 0.00 0.12 0.49 -0.75 4.29 4.16 1xmwA4 GLU 155 HB2 -0.04 0.09 -0.11 -0.04 2.09 1.99 1xmwA4 GLU 155 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 1xmwA4 GLU 155 HG2 -0.00 0.02 -0.15 -0.04 2.34 2.17 1xmwA4 GLU 155 HG3 -0.02 -0.12 -0.03 -0.04 2.34 2.14 1xmwA4 ASP 156 H 0.02 0.17 -0.77 -0.55 8.40 7.28 1xmwA4 ASP 156 HA 0.13 0.09 0.29 -0.75 4.63 4.39 1xmwA4 ASP 156 HB2 0.04 0.02 -0.57 -0.04 2.71 2.16 1xmwA4 ASP 156 HB3 0.07 -0.07 0.24 -0.04 2.70 2.89 1xmwA4 PRO 157 HA -0.06 0.09 0.38 -0.51 4.44 4.34 1xmwA4 PRO 157 HB2 -0.29 -0.02 -0.10 -0.04 2.28 1.82 1xmwA4 PRO 157 HB3 -0.22 0.07 -0.06 -0.04 2.02 1.76 1xmwA4 PRO 157 HG2 -2.08 -0.03 0.05 -0.04 2.03 -0.07 1xmwA4 PRO 157 HG3 -0.69 0.01 0.01 -0.04 2.03 1.32 1xmwA4 PRO 157 HD2 -0.31 0.13 0.16 -0.04 3.68 3.61 1xmwA4 PRO 157 HD3 -0.21 0.03 -0.10 -0.04 3.65 3.33 1xmwA4 ARG 158 H 0.07 0.23 0.26 -0.55 8.46 8.47 1xmwA4 ARG 158 HA 0.25 0.18 0.60 -0.75 4.34 4.60 1xmwA4 ARG 158 HB2 0.19 -0.10 -0.13 -0.04 1.90 1.82 1xmwA4 ARG 158 HB3 0.11 0.03 0.15 -0.04 1.80 2.05 1xmwA4 ARG 158 HG2 0.11 -0.07 -0.13 -0.04 1.67 1.54 1xmwA4 ARG 158 HG3 0.24 0.22 0.34 -0.04 1.67 2.42 1xmwA4 ARG 158 HD2 0.22 -0.06 -0.06 -0.04 3.22 3.27 1xmwA4 ARG 158 HD3 0.11 0.02 -0.03 -0.04 3.22 3.28 1xmwA4 GLY 159 H 0.16 1.00 0.50 -0.55 8.43 9.54 1xmwA4 GLY 159 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1xmwA4 GLY 159 HA3 0.12 0.06 0.71 -0.51 4.01 4.38 1xmwA4 MET 160 H -0.23 0.25 0.12 -0.55 8.47 8.06 1xmwA4 MET 160 HA -0.75 0.28 1.25 -0.75 4.52 4.54 1xmwA4 MET 160 HB2 -0.14 -0.06 -0.03 -0.04 2.15 1.88 1xmwA4 MET 160 HB3 -0.14 -0.05 0.06 -0.04 2.03 1.85 1xmwA4 MET 160 HG2 -0.09 0.00 -0.09 -0.04 2.63 2.41 1xmwA4 MET 160 HG3 -0.07 -0.00 -0.51 -0.04 2.56 1.94 1xmwA4 MET 160 HE3 -0.03 -0.01 -0.12 -0.04 2.10 1.91 1xmwA4 TYR 161 H -0.32 0.78 0.42 -0.55 8.29 8.63 1xmwA4 TYR 161 HA 0.07 0.01 0.97 -0.75 4.56 4.86 1xmwA4 TYR 161 HB2 0.08 -0.03 -0.08 -0.04 3.06 2.99 1xmwA4 TYR 161 HB3 0.05 0.02 -0.07 -0.04 2.98 2.94 1xmwA4 TYR 161 HD2 0.09 0.02 -0.17 -0.04 7.15 7.05 1xmwA4 TYR 161 HE2 0.08 0.06 -0.22 -0.04 6.85 6.73 1xmwA4 GLN 162 H 0.15 0.61 0.36 -0.55 8.47 9.05 1xmwA4 GLN 162 HA 0.19 0.17 1.10 -0.75 4.36 5.07 1xmwA4 GLN 162 HB2 0.08 -0.04 0.11 -0.04 2.15 2.25 1xmwA4 GLN 162 HB3 0.09 -0.04 0.08 -0.04 2.02 2.10 1xmwA4 GLN 162 HG2 0.11 0.13 0.25 -0.04 2.40 2.86 1xmwA4 GLN 162 HG3 0.08 -0.06 0.03 -0.04 2.39 2.40 1xmwA4 GLN 162 HE21 0.06 0.02 0.02 -0.04 6.97 7.02 1xmwA4 GLN 162 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.64 1xmwA4 CYS 163 H 0.19 0.82 0.47 -0.55 8.50 9.43 1xmwA4 CYS 163 HA 0.07 0.17 0.82 -0.75 4.58 4.88 1xmwA4 CYS 163 HB2 0.04 0.08 -0.22 -0.04 2.97 2.83 1xmwA4 CYS 163 HB3 0.10 -0.07 -0.03 -0.04 2.97 2.93 1xmwA4 GLY 164 H 0.03 0.17 0.13 -0.55 8.43 8.21 1xmwA4 GLY 164 HA2 0.05 0.10 0.72 -0.51 4.01 4.37 1xmwA4 GLY 164 HA3 0.03 0.06 0.33 -0.51 4.01 3.92 1xmwA4 GLU 165 H 0.06 0.35 0.34 -0.55 8.60 8.80 1xmwA4 GLU 165 HA 0.04 0.14 0.80 -0.75 4.29 4.52 1xmwA4 GLU 165 HB2 0.11 -0.07 -0.26 -0.04 2.09 1.83 1xmwA4 GLU 165 HB3 0.07 -0.22 -0.28 -0.04 1.99 1.51 1xmwA4 GLU 165 HG2 0.14 0.05 0.01 -0.04 2.34 2.50 1xmwA4 GLU 165 HG3 0.21 0.04 -0.18 -0.04 2.34 2.37 1xmwA4 ASN 166 H 0.03 0.12 0.13 -0.55 8.53 8.27 1xmwA4 ASN 166 HA 0.01 0.13 0.46 -0.75 4.76 4.61 1xmwA4 ASN 166 HB2 0.01 -0.04 0.15 -0.04 2.88 2.96 1xmwA4 ASN 166 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1xmwA4 ASN 166 HD21 -0.00 0.00 0.04 -0.04 7.03 7.03 1xmwA4 ASN 166 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 1xmwA4 ALA 167 H 0.03 -0.12 -0.11 -0.55 8.40 7.66 1xmwA4 ALA 167 HA 0.01 0.23 0.85 -0.75 4.34 4.67 1xmwA4 ALA 167 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 1xmwA4 LYS 168 H 0.04 -0.11 -0.05 -0.55 8.42 7.74 1xmwA4 LYS 168 HA 0.02 0.27 0.82 -0.75 4.32 4.68 1xmwA4 LYS 168 HB2 0.02 -0.01 0.17 -0.04 1.87 2.01 1xmwA4 LYS 168 HB3 0.01 0.02 0.23 -0.04 1.79 2.01 1xmwA4 LYS 168 HG2 0.01 -0.17 -0.63 -0.04 1.46 0.63 1xmwA4 LYS 168 HG3 0.00 0.02 -0.03 -0.04 1.46 1.42 1xmwA4 LYS 168 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1xmwA4 LYS 168 HD3 0.01 0.12 0.12 -0.04 1.68 1.89 1xmwA4 LYS 168 HE2 0.00 0.04 0.02 -0.04 2.99 3.02 1xmwA4 LYS 168 HE3 0.00 -0.07 -0.09 -0.04 2.99 2.80 1xmwA4 SER 169 H 0.03 0.21 0.23 -0.55 8.46 8.39 1xmwA4 SER 169 HA 0.08 0.10 1.05 -0.75 4.49 4.97 1xmwA4 SER 169 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 1xmwA4 SER 169 HB3 0.05 0.06 0.00 -0.04 3.93 4.00 1xmwA4 PHE 170 H 0.21 0.51 0.28 -0.55 8.34 8.79 1xmwA4 PHE 170 HA 0.06 0.22 1.02 -0.75 4.62 5.17 1xmwA4 PHE 170 HB2 0.02 -0.03 0.02 -0.04 3.15 3.12 1xmwA4 PHE 170 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 1xmwA4 PHE 170 HD2 0.04 0.05 -0.16 -0.04 7.28 7.17 1xmwA4 PHE 170 HE2 -0.10 0.00 -0.08 -0.04 7.38 7.16 1xmwA4 PHE 170 HZ -0.84 0.00 0.02 -0.04 7.32 6.46 1xmwA4 THR 171 H -0.46 0.50 0.37 -0.55 8.28 8.14 1xmwA4 THR 171 HA 0.21 0.15 1.02 -0.75 4.39 5.02 1xmwA4 THR 171 HB -0.03 0.06 0.09 -0.04 4.32 4.40 1xmwA4 THR 171 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1xmwA4 LEU 172 H 0.19 0.50 0.31 -0.55 8.37 8.83 1xmwA4 LEU 172 HA 0.26 0.29 1.02 -0.75 4.35 5.16 1xmwA4 LEU 172 HB2 0.60 -0.03 -0.12 -0.04 1.64 2.06 1xmwA4 LEU 172 HB3 0.43 -0.01 0.03 -0.04 1.64 2.06 1xmwA4 LEU 172 HG 0.37 0.21 -0.02 -0.04 1.64 2.16 1xmwA4 LEU 172 HD13 0.58 -0.04 -0.14 -0.04 0.93 1.29 1xmwA4 LEU 172 HD23 0.47 -0.04 -0.26 -0.04 0.89 1.02 1xmwA4 GLN 173 H 0.21 0.46 0.37 -0.55 8.47 8.96 1xmwA4 GLN 173 HA -0.13 0.12 1.08 -0.75 4.36 4.68 1xmwA4 GLN 173 HB2 0.03 -0.05 -0.03 -0.04 2.15 2.06 1xmwA4 GLN 173 HB3 0.13 0.01 0.09 -0.04 2.02 2.21 1xmwA4 GLN 173 HG2 0.05 0.01 -0.33 -0.04 2.40 2.09 1xmwA4 GLN 173 HG3 -0.01 -0.05 -0.12 -0.04 2.39 2.18 1xmwA4 GLN 173 HE21 -0.26 -0.06 -0.19 -0.04 6.97 6.43 1xmwA4 GLN 173 HE22 -0.10 0.40 -0.06 -0.04 7.69 7.89 1xmwA4 VAL 174 H 0.04 0.57 0.28 -0.55 8.24 8.59 1xmwA4 VAL 174 HA 0.39 0.30 1.01 -0.75 4.13 5.08 1xmwA4 VAL 174 HB 0.40 0.04 -0.08 -0.04 2.12 2.44 1xmwA4 VAL 174 HG13 0.32 -0.03 -0.24 -0.04 0.97 0.98 1xmwA4 VAL 174 HG23 0.40 0.01 -0.02 -0.04 0.95 1.30 1xmwA4 TYR 175 H 0.22 0.50 0.20 -0.55 8.29 8.67 1xmwA4 TYR 175 HA 0.17 0.04 0.74 -0.75 4.56 4.76 1xmwA4 TYR 175 HB2 0.05 0.01 -0.05 -0.04 3.06 3.03 1xmwA4 TYR 175 HB3 0.06 0.06 -0.23 -0.04 2.98 2.83 1xmwA4 TYR 175 HD2 0.01 -0.08 -0.19 -0.04 7.15 6.85 1xmwA4 TYR 175 HE2 -0.10 0.00 -0.24 -0.04 6.85 6.47 1xmwA4 TYR 176 H 0.37 0.36 -0.17 -0.55 8.29 8.30 1xmwA4 TYR 176 HA -0.11 0.01 0.79 -0.75 4.56 4.49 1xmwA4 TYR 176 HB2 0.03 -0.07 -0.03 -0.04 3.06 2.96 1xmwA4 TYR 176 HB3 0.01 0.08 0.04 -0.04 2.98 3.07 1xmwA4 TYR 176 HD2 0.05 0.01 -0.09 -0.04 7.15 7.08 1xmwA4 TYR 176 HE2 0.13 -0.05 -0.12 -0.04 6.85 6.77 1xmwA4 ARG 177 H -0.17 0.19 -0.00 -0.55 8.46 7.93 1xmwA4 ARG 177 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1xmwA4 ARG 177 HB2 -0.14 0.02 0.05 -0.04 1.90 1.80 1xmwA4 ARG 177 HB3 -0.10 -0.18 0.28 -0.04 1.80 1.76 1xmwA4 ARG 177 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1xmwA4 ARG 177 HG3 -0.06 -0.02 -0.01 -0.04 1.67 1.53 1xmwA4 ARG 177 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1xmwA4 ARG 177 HD3 -0.00 0.07 -0.17 -0.04 3.22 3.07 1xmwA4 MET 178 H 0.05 0.30 0.21 -0.55 8.47 8.48 1xmwA4 MET 178 HA 0.04 0.05 0.19 -0.75 4.52 4.05 1xmwA4 MET 178 HB2 0.01 -0.08 -0.42 -0.04 2.15 1.62 1xmwA4 MET 178 HB3 0.01 0.06 0.12 -0.04 2.03 2.18 1xmwA4 MET 178 HG2 0.02 0.01 0.04 -0.04 2.63 2.67 1xmwA4 MET 178 HG3 0.01 -0.02 0.00 -0.04 2.56 2.51 1xmwA4 MET 178 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07