============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 2 1.000 142.404 50.520 3.163 -99.200 -91.000 HIS 4 0.900 139.153 48.433 9.481 -99.200 -91.000 TYR 12 0.840 158.840 52.985 17.481 -99.200 -91.000 PHE 20 1.000 156.117 50.090 20.103 -99.200 -91.000 PHE 47 1.000 153.402 46.095 21.792 -99.200 -91.000 PHE 52 1.000 147.336 54.293 23.974 -99.200 -91.000 TYR 60 0.840 133.786 63.673 26.284 -99.200 -91.000 PHE 66 1.000 125.710 65.568 36.676 -99.200 -91.000 TRP 67 1.040 131.368 65.588 34.170 -99.200 -91.000 TRP6 67 1.020 132.731 65.501 32.229 -99.200 -91.000 HIS 81 0.900 122.723 62.116 37.063 -99.200 -91.000 HIS 82 0.900 116.586 62.280 31.496 -99.200 -91.000 TYR 105 0.840 145.929 59.693 7.128 -99.200 -91.000 HIS 113 0.900 147.013 52.478 28.901 -99.200 -91.000 TYR 119 0.840 137.931 57.493 26.208 -99.200 -91.000 TRP 148 1.040 136.260 65.262 21.325 -99.200 -91.000 TRP6 148 1.020 134.995 67.258 21.249 -99.200 -91.000 PHE 149 1.000 144.645 63.496 21.107 -99.200 -91.000 TYR 150 0.840 140.643 68.241 13.898 -99.200 -91.000 PHE 154 1.000 155.909 63.360 10.378 -99.200 -91.000 TYR 155 0.840 156.924 61.152 6.237 -99.200 -91.000 HIS 182 0.900 157.630 67.116 22.115 -99.200 -91.000 HIS 186 0.900 161.903 68.639 28.517 -99.200 -91.000 TRP 206 1.040 152.600 60.584 17.906 -99.200 -91.000 TRP6 206 1.020 153.505 59.640 19.867 -99.200 -91.000 PHE 211 1.000 149.895 43.183 19.664 -99.200 -91.000 HIS 214 0.900 136.412 45.682 13.022 -99.200 -91.000 HIS 215 0.900 137.469 40.992 12.686 -99.200 -91.000 HIS 216 0.900 139.996 38.750 15.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xzzA1 SER 7 HA -0.10 -0.06 0.24 -0.75 4.49 3.81 1xzzA1 SER 7 HB2 -0.12 -0.01 0.17 -0.04 3.95 3.95 1xzzA1 SER 7 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 1xzzA1 PHE 8 H 0.05 0.09 0.13 -0.55 8.34 8.06 1xzzA1 PHE 8 HA -0.04 0.20 1.04 -0.75 4.62 5.06 1xzzA1 PHE 8 HB2 -0.20 -0.06 0.03 -0.04 3.15 2.88 1xzzA1 PHE 8 HB3 -0.18 0.09 0.13 -0.04 3.06 3.06 1xzzA1 PHE 8 HD2 0.02 0.05 -0.14 -0.04 7.28 7.17 1xzzA1 PHE 8 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 1xzzA1 PHE 8 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.26 1xzzA1 LEU 9 H 0.02 0.60 0.23 -0.55 8.37 8.68 1xzzA1 LEU 9 HA 0.02 0.06 0.68 -0.75 4.35 4.36 1xzzA1 LEU 9 HB2 0.02 -0.02 -0.13 -0.04 1.64 1.47 1xzzA1 LEU 9 HB3 -0.05 0.01 0.05 -0.04 1.64 1.61 1xzzA1 LEU 9 HG 0.02 0.06 -0.24 -0.04 1.64 1.44 1xzzA1 LEU 9 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 1xzzA1 LEU 9 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.69 1xzzA1 HIS 10 H 0.15 0.13 0.18 -0.55 8.41 8.33 1xzzA1 HIS 10 HA 0.00 0.24 0.98 -0.75 4.63 5.09 1xzzA1 HIS 10 HB2 0.01 -0.13 -0.10 -0.04 3.26 3.01 1xzzA1 HIS 10 HB3 -0.14 0.08 -0.22 -0.04 3.20 2.88 1xzzA1 HIS 10 HD2 -0.00 0.13 -0.42 -0.04 6.97 6.64 1xzzA1 HIS 10 HE1 0.19 -0.04 -0.01 -0.04 7.75 7.86 1xzzA1 ILE 11 H 0.04 0.63 0.23 -0.55 8.25 8.60 1xzzA1 ILE 11 HA 0.05 0.05 0.40 -0.75 4.18 3.93 1xzzA1 ILE 11 HB -0.01 0.14 0.23 -0.04 1.89 2.21 1xzzA1 ILE 11 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 1xzzA1 ILE 11 HG13 0.00 0.01 -0.01 -0.04 1.21 1.17 1xzzA1 ILE 11 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 1xzzA1 ILE 11 HD13 0.03 -0.03 -0.27 -0.04 0.88 0.57 1xzzA1 GLY 12 H 0.08 0.72 0.41 -0.55 8.43 9.09 1xzzA1 GLY 12 HA2 0.09 0.05 0.42 -0.51 4.01 4.06 1xzzA1 GLY 12 HA3 0.10 0.08 0.78 -0.51 4.01 4.46 1xzzA1 ASP 13 H 0.14 0.45 -0.17 -0.55 8.40 8.27 1xzzA1 ASP 13 HA 0.15 0.05 0.59 -0.75 4.63 4.67 1xzzA1 ASP 13 HB2 0.15 0.10 0.18 -0.04 2.71 3.11 1xzzA1 ASP 13 HB3 0.16 0.01 0.04 -0.04 2.70 2.86 1xzzA1 ILE 14 H 0.13 0.61 0.36 -0.55 8.25 8.80 1xzzA1 ILE 14 HA 0.11 0.32 1.08 -0.75 4.18 4.94 1xzzA1 ILE 14 HB 0.13 -0.07 0.22 -0.04 1.89 2.14 1xzzA1 ILE 14 HG12 0.05 -0.02 -0.09 -0.04 1.49 1.39 1xzzA1 ILE 14 HG13 0.08 0.11 -0.24 -0.04 1.21 1.12 1xzzA1 ILE 14 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 1xzzA1 ILE 14 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.84 1xzzA1 CYS 15 H 0.16 0.70 0.37 -0.55 8.50 9.18 1xzzA1 CYS 15 HA 0.25 0.12 1.05 -0.75 4.58 5.25 1xzzA1 CYS 15 HB2 0.15 -0.02 -0.13 -0.04 2.97 2.93 1xzzA1 CYS 15 HB3 0.19 0.10 0.01 -0.04 2.97 3.23 1xzzA1 SER 16 H 0.28 0.56 0.39 -0.55 8.46 9.14 1xzzA1 SER 16 HA 0.20 0.45 0.96 -0.75 4.49 5.35 1xzzA1 SER 16 HB2 0.17 -0.03 0.09 -0.04 3.95 4.14 1xzzA1 SER 16 HB3 -0.19 0.02 -0.04 -0.04 3.93 3.68 1xzzA1 LEU 17 H 0.31 0.27 0.20 -0.55 8.37 8.61 1xzzA1 LEU 17 HA 0.24 0.31 0.94 -0.75 4.35 5.09 1xzzA1 LEU 17 HB2 -0.11 -0.04 0.15 -0.04 1.64 1.60 1xzzA1 LEU 17 HB3 0.06 0.00 -0.10 -0.04 1.64 1.56 1xzzA1 LEU 17 HG -0.10 -0.03 -0.41 -0.04 1.64 1.06 1xzzA1 LEU 17 HD13 -0.78 0.00 -0.15 -0.04 0.93 -0.04 1xzzA1 LEU 17 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.63 1xzzA1 TYR 18 H 0.29 0.67 0.24 -0.55 8.29 8.94 1xzzA1 TYR 18 HA -0.24 0.17 0.74 -0.75 4.56 4.48 1xzzA1 TYR 18 HB2 -0.45 0.01 -0.07 -0.04 3.06 2.51 1xzzA1 TYR 18 HB3 -0.14 -0.04 0.14 -0.04 2.98 2.90 1xzzA1 TYR 18 HD2 -1.17 -0.01 -0.22 -0.04 7.15 5.71 1xzzA1 TYR 18 HE2 -0.22 0.08 -0.01 -0.04 6.85 6.66 1xzzA1 ALA 19 H -0.45 0.82 0.38 -0.55 8.40 8.61 1xzzA1 ALA 19 HA -1.06 0.29 0.77 -0.75 4.34 3.58 1xzzA1 ALA 19 HB3 -1.04 -0.01 0.08 -0.04 1.41 0.40 1xzzA1 GLU 20 H -0.69 0.60 0.35 -0.55 8.60 8.31 1xzzA1 GLU 20 HA -0.35 0.07 0.80 -0.75 4.29 4.06 1xzzA1 GLU 20 HB2 -0.29 0.00 0.14 -0.04 2.09 1.90 1xzzA1 GLU 20 HB3 -0.18 0.01 0.09 -0.04 1.99 1.86 1xzzA1 GLU 20 HG2 -0.06 -0.00 0.07 -0.04 2.34 2.30 1xzzA1 GLU 20 HG3 -0.15 0.05 -0.26 -0.04 2.34 1.93 1xzzA1 GLY 21 H -0.25 0.26 -0.20 -0.55 8.43 7.70 1xzzA1 GLY 21 HA2 -0.14 0.14 0.40 -0.51 4.01 3.90 1xzzA1 GLY 21 HA3 -0.21 -0.01 0.44 -0.51 4.01 3.72 1xzzA1 SER 22 H -0.07 0.17 0.13 -0.55 8.46 8.15 1xzzA1 SER 22 HA -0.04 0.08 0.44 -0.75 4.49 4.22 1xzzA1 SER 22 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 1xzzA1 SER 22 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 1xzzA1 THR 23 H -0.14 0.14 -0.29 -0.55 8.28 7.44 1xzzA1 THR 23 HA -0.09 0.15 0.74 -0.75 4.39 4.44 1xzzA1 THR 23 HB -0.13 0.06 -0.16 -0.04 4.32 4.04 1xzzA1 THR 23 HG23 -0.08 -0.00 -0.23 -0.04 1.22 0.87 1xzzA1 ASN 24 H -0.12 0.17 0.10 -0.55 8.53 8.13 1xzzA1 ASN 24 HA -0.43 0.29 0.83 -0.75 4.76 4.70 1xzzA1 ASN 24 HB2 -0.09 -0.02 0.08 -0.04 2.88 2.82 1xzzA1 ASN 24 HB3 -0.32 0.05 0.15 -0.04 2.79 2.63 1xzzA1 ASN 24 HD21 -0.04 0.03 -0.02 -0.04 7.03 6.96 1xzzA1 ASN 24 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.69 1xzzA1 GLY 25 H -0.98 0.48 0.29 -0.55 8.43 7.68 1xzzA1 GLY 25 HA2 -0.07 0.13 0.36 -0.51 4.01 3.92 1xzzA1 GLY 25 HA3 -0.08 0.10 0.49 -0.51 4.01 4.01 1xzzA1 PHE 26 H 0.41 0.19 0.12 -0.55 8.34 8.50 1xzzA1 PHE 26 HA 0.22 0.26 0.84 -0.75 4.62 5.18 1xzzA1 PHE 26 HB2 0.14 -0.04 0.02 -0.04 3.15 3.23 1xzzA1 PHE 26 HB3 0.11 0.11 0.05 -0.04 3.06 3.30 1xzzA1 PHE 26 HD2 0.29 -0.01 -0.17 -0.04 7.28 7.35 1xzzA1 PHE 26 HE2 0.26 0.06 -0.27 -0.04 7.38 7.39 1xzzA1 PHE 26 HZ 0.05 0.06 -0.21 -0.04 7.32 7.18 1xzzA1 ILE 27 H 0.32 0.34 0.35 -0.55 8.25 8.71 1xzzA1 ILE 27 HA 0.17 0.20 0.62 -0.75 4.18 4.42 1xzzA1 ILE 27 HB 0.05 -0.05 0.15 -0.04 1.89 1.99 1xzzA1 ILE 27 HG12 0.08 0.00 -0.05 -0.04 1.49 1.48 1xzzA1 ILE 27 HG13 0.30 0.06 0.09 -0.04 1.21 1.61 1xzzA1 ILE 27 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 1xzzA1 ILE 27 HD13 -1.09 -0.02 -0.08 -0.04 0.88 -0.35 1xzzA1 SER 28 H 0.09 0.65 0.43 -0.55 8.46 9.08 1xzzA1 SER 28 HA 0.07 0.30 0.69 -0.75 4.49 4.79 1xzzA1 SER 28 HB2 0.02 -0.10 0.10 -0.04 3.95 3.93 1xzzA1 SER 28 HB3 0.06 0.04 -0.22 -0.04 3.93 3.76 1xzzA1 THR 29 H -0.03 0.16 0.18 -0.55 8.28 8.04 1xzzA1 THR 29 HA -0.07 0.29 1.05 -0.75 4.39 4.91 1xzzA1 THR 29 HB -0.14 0.07 0.13 -0.04 4.32 4.34 1xzzA1 THR 29 HG23 -0.59 0.02 -0.22 -0.04 1.22 0.39 1xzzA1 LEU 30 H -0.05 0.36 0.08 -0.55 8.37 8.22 1xzzA1 LEU 30 HA -0.01 0.20 0.93 -0.75 4.35 4.72 1xzzA1 LEU 30 HB2 -0.02 -0.02 0.13 -0.04 1.64 1.69 1xzzA1 LEU 30 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.73 1xzzA1 LEU 30 HG -0.01 0.04 -0.34 -0.04 1.64 1.29 1xzzA1 LEU 30 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1xzzA1 LEU 30 HD23 0.00 0.05 -0.18 -0.04 0.89 0.72 1xzzA1 GLY 31 H -0.01 0.13 -0.15 -0.55 8.43 7.85 1xzzA1 GLY 31 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1xzzA1 GLY 31 HA3 -0.01 0.16 0.94 -0.51 4.01 4.59 1xzzA1 LEU 32 H -0.01 0.14 0.13 -0.55 8.37 8.08 1xzzA1 LEU 32 HA -0.00 0.17 0.48 -0.75 4.35 4.25 1xzzA1 LEU 32 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 1xzzA1 LEU 32 HB3 -0.01 0.09 0.09 -0.04 1.64 1.76 1xzzA1 LEU 32 HG -0.01 -0.11 0.00 -0.04 1.64 1.48 1xzzA1 LEU 32 HD13 -0.02 0.01 0.00 -0.04 0.93 0.89 1xzzA1 LEU 32 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 1xzzA1 VAL 33 H -0.01 -0.09 -0.20 -0.55 8.24 7.39 1xzzA1 VAL 33 HA -0.02 0.27 0.90 -0.75 4.13 4.53 1xzzA1 VAL 33 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 1xzzA1 VAL 33 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1xzzA1 VAL 33 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.81 1xzzA1 ASP 34 H -0.02 -0.02 -0.07 -0.55 8.40 7.74 1xzzA1 ASP 34 HA -0.02 0.02 0.48 -0.75 4.63 4.36 1xzzA1 ASP 34 HB2 -0.01 0.01 0.14 -0.04 2.71 2.80 1xzzA1 ASP 34 HB3 -0.02 0.09 0.03 -0.04 2.70 2.75 1xzzA1 ASP 35 H -0.03 0.13 0.19 -0.55 8.40 8.14 1xzzA1 ASP 35 HA -0.04 0.24 0.63 -0.75 4.63 4.72 1xzzA1 ASP 35 HB2 -0.03 -0.13 0.31 -0.04 2.71 2.82 1xzzA1 ASP 35 HB3 -0.03 0.13 0.12 -0.04 2.70 2.87 1xzzA1 ARG 36 H -0.03 0.00 -0.36 -0.55 8.46 7.52 1xzzA1 ARG 36 HA -0.02 0.20 0.68 -0.75 4.34 4.45 1xzzA1 ARG 36 HB2 -0.01 -0.06 0.02 -0.04 1.90 1.81 1xzzA1 ARG 36 HB3 -0.01 0.06 -0.08 -0.04 1.80 1.74 1xzzA1 ARG 36 HG2 -0.01 0.07 0.05 -0.04 1.67 1.74 1xzzA1 ARG 36 HG3 -0.01 -0.07 -0.00 -0.04 1.67 1.54 1xzzA1 ARG 36 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1xzzA1 ARG 36 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1xzzA1 CYS 37 H -0.01 0.25 0.26 -0.55 8.50 8.45 1xzzA1 CYS 37 HA -0.03 0.27 0.99 -0.75 4.58 5.06 1xzzA1 CYS 37 HB2 -0.01 -0.00 0.09 -0.04 2.97 3.01 1xzzA1 CYS 37 HB3 -0.01 0.03 0.01 -0.04 2.97 2.96 1xzzA1 VAL 38 H 0.02 0.65 0.32 -0.55 8.24 8.67 1xzzA1 VAL 38 HA 0.03 0.22 0.93 -0.75 4.13 4.55 1xzzA1 VAL 38 HB 0.02 -0.07 -0.03 -0.04 2.12 2.01 1xzzA1 VAL 38 HG13 0.01 -0.03 -0.50 -0.04 0.97 0.40 1xzzA1 VAL 38 HG23 0.02 0.00 -0.38 -0.04 0.95 0.55 1xzzA1 VAL 39 H 0.03 0.49 0.26 -0.55 8.24 8.47 1xzzA1 VAL 39 HA 0.09 0.38 0.70 -0.75 4.13 4.55 1xzzA1 VAL 39 HB -0.01 -0.01 -0.08 -0.04 2.12 1.99 1xzzA1 VAL 39 HG13 -0.06 -0.04 -0.53 -0.04 0.97 0.30 1xzzA1 VAL 39 HG23 0.12 0.01 -0.42 -0.04 0.95 0.62 1xzzA1 GLN 40 H 0.09 0.29 0.05 -0.55 8.47 8.35 1xzzA1 GLN 40 HA 0.03 0.32 1.03 -0.75 4.36 4.99 1xzzA1 GLN 40 HB2 0.09 -0.01 0.21 -0.04 2.15 2.40 1xzzA1 GLN 40 HB3 0.06 -0.10 0.15 -0.04 2.02 2.09 1xzzA1 GLN 40 HG2 0.03 0.15 -0.06 -0.04 2.40 2.48 1xzzA1 GLN 40 HG3 0.05 -0.05 -0.22 -0.04 2.39 2.12 1xzzA1 GLN 40 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.91 1xzzA1 GLN 40 HE22 0.03 0.03 -0.12 -0.04 7.69 7.58 1xzzA1 PRO 41 HA 0.03 0.31 0.62 -0.51 4.44 4.89 1xzzA1 PRO 41 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1xzzA1 PRO 41 HB3 -0.03 0.06 0.17 -0.04 2.02 2.18 1xzzA1 PRO 41 HG2 0.01 -0.07 0.10 -0.04 2.03 2.03 1xzzA1 PRO 41 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 1xzzA1 PRO 41 HD2 0.01 0.21 0.20 -0.04 3.68 4.06 1xzzA1 PRO 41 HD3 -0.01 0.16 -0.11 -0.04 3.65 3.64 1xzzA1 GLU 42 H 0.04 0.12 -0.09 -0.55 8.60 8.11 1xzzA1 GLU 42 HA 0.05 0.15 0.54 -0.75 4.29 4.27 1xzzA1 GLU 42 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 1xzzA1 GLU 42 HB3 0.03 0.02 0.07 -0.04 1.99 2.07 1xzzA1 GLU 42 HG2 0.02 0.03 -0.01 -0.04 2.34 2.35 1xzzA1 GLU 42 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 1xzzA1 ALA 43 H 0.08 0.16 -0.30 -0.55 8.40 7.79 1xzzA1 ALA 43 HA 0.07 -0.00 0.41 -0.75 4.34 4.06 1xzzA1 ALA 43 HB3 0.10 0.01 0.12 -0.04 1.41 1.60 1xzzA1 GLY 44 H 0.15 0.30 -0.32 -0.55 8.43 8.02 1xzzA1 GLY 44 HA2 0.13 0.06 0.28 -0.51 4.01 3.97 1xzzA1 GLY 44 HA3 0.20 0.08 0.52 -0.51 4.01 4.30 1xzzA1 ASP 45 H 0.17 0.42 -0.07 -0.55 8.40 8.38 1xzzA1 ASP 45 HA 0.32 0.18 0.67 -0.75 4.63 5.05 1xzzA1 ASP 45 HB2 0.03 -0.20 0.17 -0.04 2.71 2.66 1xzzA1 ASP 45 HB3 0.17 0.18 -0.07 -0.04 2.70 2.95 1xzzA1 LEU 46 H -0.46 0.16 0.08 -0.55 8.37 7.59 1xzzA1 LEU 46 HA -0.10 0.13 0.34 -0.75 4.35 3.97 1xzzA1 LEU 46 HB2 -0.23 -0.05 0.10 -0.04 1.64 1.41 1xzzA1 LEU 46 HB3 -0.15 0.07 -0.02 -0.04 1.64 1.49 1xzzA1 LEU 46 HG -1.60 -0.05 0.02 -0.04 1.64 -0.03 1xzzA1 LEU 46 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 1xzzA1 LEU 46 HD23 -0.32 0.02 -0.05 -0.04 0.89 0.50 1xzzA1 ASN 47 H -0.04 0.00 -0.14 -0.55 8.53 7.80 1xzzA1 ASN 47 HA -0.02 0.19 0.62 -0.75 4.76 4.79 1xzzA1 ASN 47 HB2 -0.00 -0.02 -0.01 -0.04 2.88 2.81 1xzzA1 ASN 47 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 1xzzA1 ASN 47 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1xzzA1 ASN 47 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1xzzA1 ASN 48 H 0.04 -0.11 -0.48 -0.55 8.53 7.43 1xzzA1 ASN 48 HA 0.01 0.25 0.80 -0.75 4.76 5.07 1xzzA1 ASN 48 HB2 0.06 -0.13 0.14 -0.04 2.88 2.91 1xzzA1 ASN 48 HB3 0.03 0.09 0.07 -0.04 2.79 2.94 1xzzA1 ASN 48 HD21 0.02 0.03 -0.11 -0.04 7.03 6.92 1xzzA1 ASN 48 HD22 0.03 -0.07 -0.07 -0.04 7.74 7.59 1xzzA1 PRO 49 HA 0.21 0.06 0.39 -0.51 4.44 4.59 1xzzA1 PRO 49 HB2 -0.47 0.04 -0.05 -0.04 2.28 1.77 1xzzA1 PRO 49 HB3 -0.27 0.01 0.04 -0.04 2.02 1.75 1xzzA1 PRO 49 HG2 -0.13 0.00 0.02 -0.04 2.03 1.88 1xzzA1 PRO 49 HG3 -0.20 0.02 0.00 -0.04 2.03 1.81 1xzzA1 PRO 49 HD2 -0.03 0.14 -0.04 -0.04 3.68 3.71 1xzzA1 PRO 49 HD3 -0.01 0.22 -0.29 -0.04 3.65 3.53 1xzzA1 PRO 50 HA 0.09 0.38 0.49 -0.51 4.44 4.89 1xzzA1 PRO 50 HB2 0.10 -0.14 -0.13 -0.04 2.28 2.07 1xzzA1 PRO 50 HB3 0.16 0.02 -0.18 -0.04 2.02 1.98 1xzzA1 PRO 50 HG2 0.25 -0.04 -0.20 -0.04 2.03 2.00 1xzzA1 PRO 50 HG3 0.14 0.03 -0.10 -0.04 2.03 2.05 1xzzA1 PRO 50 HD2 0.05 0.08 0.07 -0.04 3.68 3.84 1xzzA1 PRO 50 HD3 0.38 0.10 -0.04 -0.04 3.65 4.05 1xzzA1 LYS 51 H 0.05 0.15 0.18 -0.55 8.42 8.25 1xzzA1 LYS 51 HA 0.03 0.16 0.46 -0.75 4.32 4.21 1xzzA1 LYS 51 HB2 0.03 0.07 0.16 -0.04 1.87 2.09 1xzzA1 LYS 51 HB3 0.03 -0.07 0.15 -0.04 1.79 1.86 1xzzA1 LYS 51 HG2 0.02 -0.04 -0.15 -0.04 1.46 1.25 1xzzA1 LYS 51 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 1xzzA1 LYS 51 HD2 0.01 0.03 0.03 -0.04 1.69 1.73 1xzzA1 LYS 51 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1xzzA1 LYS 51 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1xzzA1 LYS 51 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1xzzA1 LYS 52 H 0.04 0.11 -0.10 -0.55 8.42 7.91 1xzzA1 LYS 52 HA 0.01 0.15 0.67 -0.75 4.32 4.40 1xzzA1 LYS 52 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 1xzzA1 LYS 52 HB3 0.01 0.04 0.08 -0.04 1.79 1.87 1xzzA1 LYS 52 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 1xzzA1 LYS 52 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1xzzA1 LYS 52 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.63 1xzzA1 LYS 52 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1xzzA1 LYS 52 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 1xzzA1 LYS 52 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1xzzA1 PHE 53 H 0.11 0.53 -0.20 -0.55 8.34 8.23 1xzzA1 PHE 53 HA -0.19 0.09 0.29 -0.75 4.62 4.06 1xzzA1 PHE 53 HB2 -0.15 0.24 -0.01 -0.04 3.15 3.18 1xzzA1 PHE 53 HB3 -0.26 -0.01 -0.07 -0.04 3.06 2.68 1xzzA1 PHE 53 HD2 -0.68 0.02 -0.12 -0.04 7.28 6.45 1xzzA1 PHE 53 HE2 -1.12 -0.00 -0.09 -0.04 7.38 6.12 1xzzA1 PHE 53 HZ -0.34 -0.02 -0.08 -0.04 7.32 6.84 1xzzA1 ARG 54 H -0.05 0.11 -0.24 -0.55 8.46 7.73 1xzzA1 ARG 54 HA -0.18 0.11 0.36 -0.75 4.34 3.87 1xzzA1 ARG 54 HB2 -0.06 0.03 0.08 -0.04 1.90 1.91 1xzzA1 ARG 54 HB3 -0.08 -0.03 0.00 -0.04 1.80 1.66 1xzzA1 ARG 54 HG2 -0.14 -0.03 -0.11 -0.04 1.67 1.35 1xzzA1 ARG 54 HG3 -0.10 0.03 0.03 -0.04 1.67 1.59 1xzzA1 ARG 54 HD2 -0.05 0.01 -0.01 -0.04 3.22 3.13 1xzzA1 ARG 54 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.04 1xzzA1 ASP 55 H -0.13 0.27 -0.49 -0.55 8.40 7.50 1xzzA1 ASP 55 HA -0.12 0.04 0.46 -0.75 4.63 4.25 1xzzA1 ASP 55 HB2 -0.04 -0.07 0.06 -0.04 2.71 2.63 1xzzA1 ASP 55 HB3 -0.05 0.19 0.05 -0.04 2.70 2.85 1xzzA1 CYS 56 H -0.42 0.50 -0.42 -0.55 8.50 7.61 1xzzA1 CYS 56 HA -0.04 0.33 0.93 -0.75 4.58 5.05 1xzzA1 CYS 56 HB2 -1.31 0.08 0.05 -0.04 2.97 1.75 1xzzA1 CYS 56 HB3 -0.37 -0.10 0.18 -0.04 2.97 2.64 1xzzA1 LEU 57 H -0.38 0.18 -0.22 -0.55 8.37 7.41 1xzzA1 LEU 57 HA -0.14 0.28 0.80 -0.75 4.35 4.53 1xzzA1 LEU 57 HB2 -0.30 -0.04 0.14 -0.04 1.64 1.40 1xzzA1 LEU 57 HB3 -0.16 0.00 -0.02 -0.04 1.64 1.41 1xzzA1 LEU 57 HG -0.45 0.14 0.02 -0.04 1.64 1.31 1xzzA1 LEU 57 HD13 -0.21 -0.02 -0.02 -0.04 0.93 0.64 1xzzA1 LEU 57 HD23 -0.49 -0.00 -0.21 -0.04 0.89 0.14 1xzzA1 PHE 58 H 0.14 0.83 0.45 -0.55 8.34 9.21 1xzzA1 PHE 58 HA -0.03 0.25 1.00 -0.75 4.62 5.08 1xzzA1 PHE 58 HB2 -0.00 0.01 -0.04 -0.04 3.15 3.07 1xzzA1 PHE 58 HB3 0.00 -0.03 -0.17 -0.04 3.06 2.82 1xzzA1 PHE 58 HD2 0.00 0.05 -0.37 -0.04 7.28 6.92 1xzzA1 PHE 58 HE2 0.00 0.07 -0.14 -0.04 7.38 7.27 1xzzA1 PHE 58 HZ -0.08 -0.02 -0.18 -0.04 7.32 7.00 1xzzA1 LYS 59 H 0.10 0.55 0.33 -0.55 8.42 8.85 1xzzA1 LYS 59 HA 0.10 0.29 1.10 -0.75 4.32 5.06 1xzzA1 LYS 59 HB2 0.03 -0.01 0.01 -0.04 1.87 1.85 1xzzA1 LYS 59 HB3 0.06 -0.07 0.09 -0.04 1.79 1.83 1xzzA1 LYS 59 HG2 0.09 -0.05 -0.20 -0.04 1.46 1.26 1xzzA1 LYS 59 HG3 0.09 0.06 -0.02 -0.04 1.46 1.56 1xzzA1 LYS 59 HD2 0.07 0.01 0.05 -0.04 1.69 1.78 1xzzA1 LYS 59 HD3 0.06 0.05 -0.07 -0.04 1.68 1.68 1xzzA1 LYS 59 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 1xzzA1 LYS 59 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 1xzzA1 LEU 60 H 0.11 0.62 0.25 -0.55 8.37 8.81 1xzzA1 LEU 60 HA 0.11 0.14 0.72 -0.75 4.35 4.57 1xzzA1 LEU 60 HB2 0.09 0.05 0.28 -0.04 1.64 2.03 1xzzA1 LEU 60 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.63 1xzzA1 LEU 60 HG 0.06 -0.05 -0.09 -0.04 1.64 1.52 1xzzA1 LEU 60 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 1xzzA1 LEU 60 HD23 0.09 0.00 -0.19 -0.04 0.89 0.74 1xzzA1 CYS 61 H 0.14 0.66 0.43 -0.55 8.50 9.18 1xzzA1 CYS 61 HA 0.10 0.16 0.96 -0.75 4.58 5.05 1xzzA1 CYS 61 HB2 0.24 -0.05 -0.01 -0.04 2.97 3.10 1xzzA1 CYS 61 HB3 0.18 0.05 0.05 -0.04 2.97 3.21 1xzzA1 PRO 62 HA 0.01 0.16 0.54 -0.51 4.44 4.64 1xzzA1 PRO 62 HB2 -0.01 0.05 -0.10 -0.04 2.28 2.18 1xzzA1 PRO 62 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1xzzA1 PRO 62 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 1xzzA1 PRO 62 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 1xzzA1 PRO 62 HD2 0.07 0.10 0.11 -0.04 3.68 3.91 1xzzA1 PRO 62 HD3 0.07 0.15 0.23 -0.04 3.65 4.05 1xzzA1 MET 63 H -0.08 0.15 0.11 -0.55 8.47 8.10 1xzzA1 MET 63 HA -0.03 0.08 0.45 -0.75 4.52 4.26 1xzzA1 MET 63 HB2 -0.34 0.05 -0.04 -0.04 2.15 1.78 1xzzA1 MET 63 HB3 -0.27 -0.03 0.14 -0.04 2.03 1.83 1xzzA1 MET 63 HG2 -0.63 0.05 -0.34 -0.04 2.63 1.68 1xzzA1 MET 63 HG3 -1.81 -0.01 -0.08 -0.04 2.56 0.62 1xzzA1 MET 63 HE3 -1.72 -0.01 -0.03 -0.04 2.10 0.30 1xzzA1 ASN 64 H 0.21 0.16 0.05 -0.55 8.53 8.40 1xzzA1 ASN 64 HA -0.08 0.08 0.52 -0.75 4.76 4.53 1xzzA1 ASN 64 HB2 -0.25 -0.04 -0.02 -0.04 2.88 2.53 1xzzA1 ASN 64 HB3 -0.63 0.12 -0.09 -0.04 2.79 2.15 1xzzA1 ASN 64 HD21 0.05 0.02 -0.05 -0.04 7.03 7.01 1xzzA1 ASN 64 HD22 -0.08 0.06 -0.03 -0.04 7.74 7.64 1xzzA1 ARG 65 H -0.14 0.14 0.14 -0.55 8.46 8.05 1xzzA1 ARG 65 HA 0.11 0.07 0.57 -0.75 4.34 4.34 1xzzA1 ARG 65 HB2 -0.10 0.04 0.08 -0.04 1.90 1.88 1xzzA1 ARG 65 HB3 -0.03 -0.14 0.06 -0.04 1.80 1.65 1xzzA1 ARG 65 HG2 -0.04 0.01 0.03 -0.04 1.67 1.63 1xzzA1 ARG 65 HG3 -0.06 0.08 0.02 -0.04 1.67 1.67 1xzzA1 ARG 65 HD2 -0.07 0.03 0.02 -0.04 3.22 3.16 1xzzA1 ARG 65 HD3 -0.05 -0.05 0.02 -0.04 3.22 3.10 1xzzA1 TYR 66 H 0.21 0.05 0.17 -0.55 8.29 8.17 1xzzA1 TYR 66 HA -0.12 0.26 0.82 -0.75 4.56 4.76 1xzzA1 TYR 66 HB2 -0.15 0.01 -0.06 -0.04 3.06 2.83 1xzzA1 TYR 66 HB3 -0.18 -0.05 0.06 -0.04 2.98 2.77 1xzzA1 TYR 66 HD2 -0.14 -0.04 -0.18 -0.04 7.15 6.75 1xzzA1 TYR 66 HE2 0.07 0.10 -0.19 -0.04 6.85 6.79 1xzzA1 SER 67 H 0.06 0.06 0.13 -0.55 8.46 8.16 1xzzA1 SER 67 HA -0.01 0.12 0.35 -0.75 4.49 4.19 1xzzA1 SER 67 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 1xzzA1 SER 67 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 1xzzA1 ALA 68 H -0.08 0.11 -0.11 -0.55 8.40 7.77 1xzzA1 ALA 68 HA -0.08 0.11 0.42 -0.75 4.34 4.03 1xzzA1 ALA 68 HB3 -0.11 0.01 -0.14 -0.04 1.41 1.13 1xzzA1 GLN 69 H -0.26 0.05 -0.33 -0.55 8.47 7.38 1xzzA1 GLN 69 HA -0.48 0.07 0.44 -0.75 4.36 3.63 1xzzA1 GLN 69 HB2 -0.61 0.05 0.12 -0.04 2.15 1.67 1xzzA1 GLN 69 HB3 -1.49 0.05 0.02 -0.04 2.02 0.56 1xzzA1 GLN 69 HG2 -0.20 0.03 0.04 -0.04 2.40 2.24 1xzzA1 GLN 69 HG3 -0.22 -0.13 0.03 -0.04 2.39 2.02 1xzzA1 GLN 69 HE21 -0.23 0.10 0.03 -0.04 6.97 6.82 1xzzA1 GLN 69 HE22 -0.19 -0.15 -0.05 -0.04 7.69 7.26 1xzzA1 LYS 70 H -0.44 0.65 -0.09 -0.55 8.42 7.99 1xzzA1 LYS 70 HA -0.17 0.03 0.37 -0.75 4.32 3.80 1xzzA1 LYS 70 HB2 -0.11 -0.02 0.09 -0.04 1.87 1.78 1xzzA1 LYS 70 HB3 -0.09 0.09 0.11 -0.04 1.79 1.85 1xzzA1 LYS 70 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1xzzA1 LYS 70 HG3 0.02 0.03 -0.18 -0.04 1.46 1.29 1xzzA1 LYS 70 HD2 0.34 0.00 0.07 -0.04 1.69 2.06 1xzzA1 LYS 70 HD3 0.22 -0.06 0.01 -0.04 1.68 1.82 1xzzA1 LYS 70 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xzzA1 LYS 70 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 1xzzA1 GLN 71 H -0.13 0.40 -0.22 -0.55 8.47 7.98 1xzzA1 GLN 71 HA -0.01 0.04 0.37 -0.75 4.36 4.01 1xzzA1 GLN 71 HB2 -0.04 0.11 0.16 -0.04 2.15 2.35 1xzzA1 GLN 71 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1xzzA1 GLN 71 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 1xzzA1 GLN 71 HG3 0.00 -0.00 0.02 -0.04 2.39 2.37 1xzzA1 GLN 71 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1xzzA1 GLN 71 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 1xzzA1 PHE 72 H -0.03 0.42 -0.27 -0.55 8.34 7.91 1xzzA1 PHE 72 HA -0.03 -0.03 0.44 -0.75 4.62 4.24 1xzzA1 PHE 72 HB2 -0.13 0.04 -0.04 -0.04 3.15 2.98 1xzzA1 PHE 72 HB3 -0.30 0.10 0.18 -0.04 3.06 3.00 1xzzA1 PHE 72 HD2 -0.06 -0.04 -0.05 -0.04 7.28 7.10 1xzzA1 PHE 72 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1xzzA1 PHE 72 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1xzzA1 TRP 73 H -0.15 0.71 0.06 -0.55 7.97 8.04 1xzzA1 TRP 73 HA -0.36 0.01 0.37 -0.75 4.62 3.88 1xzzA1 TRP 73 HB2 -0.06 0.03 0.10 -0.04 3.23 3.26 1xzzA1 TRP 73 HB3 -0.10 -0.03 0.00 -0.04 3.23 3.06 1xzzA1 TRP 73 HD1 -0.06 -0.01 -0.01 -0.04 7.22 7.11 1xzzA1 TRP 73 HE1 0.10 -0.02 -0.01 -0.04 10.20 10.23 1xzzA1 TRP 73 HE3 -0.06 0.01 -0.04 -0.04 7.59 7.46 1xzzA1 TRP 73 HZ2 0.11 0.01 -0.03 -0.04 7.44 7.50 1xzzA1 TRP 73 HZ3 -0.18 -0.12 -0.00 -0.04 7.13 6.79 1xzzA1 TRP 73 HH2 -0.06 0.24 0.01 -0.04 7.19 7.34 1xzzA1 LYS 74 H 0.09 0.44 -0.39 -0.55 8.42 8.01 1xzzA1 LYS 74 HA 0.04 -0.02 0.30 -0.75 4.32 3.88 1xzzA1 LYS 74 HB2 0.05 0.10 0.10 -0.04 1.87 2.08 1xzzA1 LYS 74 HB3 0.02 0.16 0.02 -0.04 1.79 1.95 1xzzA1 LYS 74 HG2 0.01 -0.00 -0.08 -0.04 1.46 1.35 1xzzA1 LYS 74 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1xzzA1 LYS 74 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1xzzA1 LYS 74 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 1xzzA1 LYS 74 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1xzzA1 LYS 74 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1xzzA1 ALA 75 H -0.06 0.29 -0.60 -0.55 8.40 7.48 1xzzA1 ALA 75 HA -0.02 0.13 0.88 -0.75 4.34 4.57 1xzzA1 ALA 75 HB3 0.03 -0.03 0.02 -0.04 1.41 1.38 1xzzA1 SER 82 HA -0.00 0.05 0.27 -0.75 4.49 4.05 1xzzA1 SER 82 HB2 -0.02 -0.15 1.73 -0.04 3.95 5.48 1xzzA1 SER 82 HB3 -0.02 0.14 -11.34 -0.04 3.93 -7.33 1xzzA1 THR 83 H 0.00 0.19 0.17 -0.55 8.28 8.09 1xzzA1 THR 83 HA 0.01 0.21 1.00 -0.75 4.39 4.86 1xzzA1 THR 83 HB 0.02 0.09 -0.04 -0.04 4.32 4.35 1xzzA1 THR 83 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.14 1xzzA1 THR 84 H 0.02 0.01 0.21 -0.55 8.28 7.97 1xzzA1 THR 84 HA 0.02 0.27 0.86 -0.75 4.39 4.79 1xzzA1 THR 84 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 1xzzA1 THR 84 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1xzzA1 ASP 85 H 0.02 -0.01 0.15 -0.55 8.40 8.01 1xzzA1 ASP 85 HA 0.02 0.10 0.54 -0.75 4.63 4.54 1xzzA1 ASP 85 HB2 0.02 0.11 0.17 -0.04 2.71 2.97 1xzzA1 ASP 85 HB3 0.03 -0.01 0.21 -0.04 2.70 2.89 1xzzA1 ALA 86 H 0.02 0.24 0.27 -0.55 8.40 8.39 1xzzA1 ALA 86 HA 0.05 0.15 0.44 -0.75 4.34 4.23 1xzzA1 ALA 86 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1xzzA1 VAL 87 H 0.02 0.08 -0.04 -0.55 8.24 7.75 1xzzA1 VAL 87 HA 0.02 0.14 0.41 -0.75 4.13 3.94 1xzzA1 VAL 87 HB 0.02 -0.04 0.06 -0.04 2.12 2.12 1xzzA1 VAL 87 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 1xzzA1 VAL 87 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1xzzA1 LEU 88 H 0.03 0.05 -0.29 -0.55 8.37 7.62 1xzzA1 LEU 88 HA 0.04 0.09 0.46 -0.75 4.35 4.19 1xzzA1 LEU 88 HB2 0.03 0.00 0.09 -0.04 1.64 1.72 1xzzA1 LEU 88 HB3 0.04 0.07 0.12 -0.04 1.64 1.83 1xzzA1 LEU 88 HG 0.06 0.04 -0.26 -0.04 1.64 1.44 1xzzA1 LEU 88 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 1xzzA1 LEU 88 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1xzzA1 LEU 89 H 0.07 0.46 -0.13 -0.55 8.37 8.22 1xzzA1 LEU 89 HA 0.17 0.03 0.35 -0.75 4.35 4.15 1xzzA1 LEU 89 HB2 0.10 0.05 0.08 -0.04 1.64 1.83 1xzzA1 LEU 89 HB3 0.11 0.08 0.09 -0.04 1.64 1.89 1xzzA1 LEU 89 HG 0.28 -0.02 0.08 -0.04 1.64 1.93 1xzzA1 LEU 89 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 1xzzA1 LEU 89 HD23 0.31 -0.01 -0.21 -0.04 0.89 0.94 1xzzA1 ASN 90 H 0.08 0.37 -0.47 -0.55 8.53 7.96 1xzzA1 ASN 90 HA 0.09 0.07 0.57 -0.75 4.76 4.74 1xzzA1 ASN 90 HB2 0.02 0.10 0.12 -0.04 2.88 3.08 1xzzA1 ASN 90 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 1xzzA1 ASN 90 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.00 1xzzA1 ASN 90 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 1xzzA1 LYS 91 H 0.06 0.40 -0.15 -0.55 8.42 8.17 1xzzA1 LYS 91 HA 0.05 0.05 0.54 -0.75 4.32 4.20 1xzzA1 LYS 91 HB2 0.05 0.13 0.23 -0.04 1.87 2.23 1xzzA1 LYS 91 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 1xzzA1 LYS 91 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1xzzA1 LYS 91 HG3 0.02 0.33 0.14 -0.04 1.46 1.90 1xzzA1 LYS 91 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1xzzA1 LYS 91 HD3 0.02 -0.01 0.01 -0.04 1.68 1.65 1xzzA1 LYS 91 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1xzzA1 LYS 91 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1xzzA1 LEU 92 H 0.09 0.57 -0.09 -0.55 8.37 8.40 1xzzA1 LEU 92 HA 0.03 0.01 0.43 -0.75 4.35 4.06 1xzzA1 LEU 92 HB2 0.26 0.12 0.08 -0.04 1.64 2.05 1xzzA1 LEU 92 HB3 0.19 -0.02 -0.06 -0.04 1.64 1.70 1xzzA1 LEU 92 HG 0.08 0.13 -0.03 -0.04 1.64 1.78 1xzzA1 LEU 92 HD13 0.09 0.02 -0.15 -0.04 0.93 0.85 1xzzA1 LEU 92 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 1xzzA1 HIS 93 H 0.07 0.40 -0.28 -0.55 8.41 8.06 1xzzA1 HIS 93 HA -1.30 0.04 0.40 -0.75 4.63 3.02 1xzzA1 HIS 93 HB2 -0.18 0.19 0.19 -0.04 3.26 3.42 1xzzA1 HIS 93 HB3 -0.13 0.05 0.14 -0.04 3.20 3.22 1xzzA1 HIS 93 HD2 0.15 0.02 -0.00 -0.04 6.97 7.09 1xzzA1 HIS 93 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.60 1xzzA1 HIS 94 H 0.11 0.49 -0.24 -0.55 8.41 8.23 1xzzA1 HIS 94 HA -0.01 0.03 0.42 -0.75 4.63 4.31 1xzzA1 HIS 94 HB2 -0.04 0.08 0.17 -0.04 3.26 3.43 1xzzA1 HIS 94 HB3 -0.03 0.13 0.20 -0.04 3.20 3.46 1xzzA1 HIS 94 HD2 -0.02 0.01 -0.05 -0.04 6.97 6.87 1xzzA1 HIS 94 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 1xzzA1 ALA 95 H -0.01 0.57 -0.15 -0.55 8.40 8.27 1xzzA1 ALA 95 HA -0.17 0.00 0.40 -0.75 4.34 3.82 1xzzA1 ALA 95 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1xzzA1 ALA 96 H -0.20 0.62 -0.29 -0.55 8.40 7.98 1xzzA1 ALA 96 HA -0.17 -0.15 0.32 -0.75 4.34 3.58 1xzzA1 ALA 96 HB3 -0.31 0.07 0.01 -0.04 1.41 1.14 1xzzA1 ASP 97 H -0.16 0.49 -0.25 -0.55 8.40 7.94 1xzzA1 ASP 97 HA -0.06 0.04 0.50 -0.75 4.63 4.35 1xzzA1 ASP 97 HB2 -0.08 0.14 0.18 -0.04 2.71 2.91 1xzzA1 ASP 97 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 1xzzA1 LEU 98 H -0.23 0.54 -0.07 -0.55 8.37 8.06 1xzzA1 LEU 98 HA -0.12 0.05 0.45 -0.75 4.35 3.97 1xzzA1 LEU 98 HB2 -0.20 0.10 0.16 -0.04 1.64 1.65 1xzzA1 LEU 98 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.44 1xzzA1 LEU 98 HG -0.65 0.13 0.02 -0.04 1.64 1.10 1xzzA1 LEU 98 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.68 1xzzA1 LEU 98 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.74 1xzzA1 GLU 99 H -0.13 0.43 -0.32 -0.55 8.60 8.04 1xzzA1 GLU 99 HA -0.08 0.02 0.46 -0.75 4.29 3.94 1xzzA1 GLU 99 HB2 -0.10 0.02 0.10 -0.04 2.09 2.07 1xzzA1 GLU 99 HB3 -0.13 0.16 0.15 -0.04 1.99 2.13 1xzzA1 GLU 99 HG2 -0.13 0.16 -0.24 -0.04 2.34 2.09 1xzzA1 GLU 99 HG3 -0.09 -0.03 -0.00 -0.04 2.34 2.18 1xzzA1 LYS 100 H -0.08 0.59 -0.06 -0.55 8.42 8.31 1xzzA1 LYS 100 HA -0.05 0.03 0.45 -0.75 4.32 4.00 1xzzA1 LYS 100 HB2 -0.02 0.09 0.18 -0.04 1.87 2.08 1xzzA1 LYS 100 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 1xzzA1 LYS 100 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 1xzzA1 LYS 100 HG3 -0.05 0.20 0.12 -0.04 1.46 1.70 1xzzA1 LYS 100 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 1xzzA1 LYS 100 HD3 0.11 -0.03 0.00 -0.04 1.68 1.73 1xzzA1 LYS 100 HE2 -0.02 -0.01 -0.12 -0.04 2.99 2.79 1xzzA1 LYS 100 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1xzzA1 LYS 101 H -0.05 0.48 -0.33 -0.55 8.42 7.97 1xzzA1 LYS 101 HA -0.01 0.03 0.46 -0.75 4.32 4.04 1xzzA1 LYS 101 HB2 -0.03 0.06 0.13 -0.04 1.87 1.99 1xzzA1 LYS 101 HB3 -0.05 0.11 0.17 -0.04 1.79 1.98 1xzzA1 LYS 101 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1xzzA1 LYS 101 HG3 -0.02 -0.03 -0.15 -0.04 1.46 1.22 1xzzA1 LYS 101 HD2 -0.00 -0.04 0.11 -0.04 1.69 1.71 1xzzA1 LYS 101 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1xzzA1 LYS 101 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 1xzzA1 LYS 101 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1xzzA1 GLN 102 H -0.05 0.47 -0.17 -0.55 8.47 8.17 1xzzA1 GLN 102 HA -0.03 0.01 0.49 -0.75 4.36 4.08 1xzzA1 GLN 102 HB2 -0.05 0.03 0.15 -0.04 2.15 2.24 1xzzA1 GLN 102 HB3 -0.05 0.09 0.21 -0.04 2.02 2.23 1xzzA1 GLN 102 HG2 -0.04 -0.01 -0.16 -0.04 2.40 2.15 1xzzA1 GLN 102 HG3 -0.03 -0.04 0.08 -0.04 2.39 2.36 1xzzA1 GLN 102 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 1xzzA1 GLN 102 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 1xzzA1 ASN 103 H -0.05 0.50 -0.18 -0.55 8.53 8.26 1xzzA1 ASN 103 HA -0.04 -0.01 0.43 -0.75 4.76 4.39 1xzzA1 ASN 103 HB2 -0.04 0.18 0.21 -0.04 2.88 3.19 1xzzA1 ASN 103 HB3 -0.03 0.00 0.01 -0.04 2.79 2.73 1xzzA1 ASN 103 HD21 -0.27 0.28 0.11 -0.04 7.03 7.11 1xzzA1 ASN 103 HD22 -0.14 0.04 0.05 -0.04 7.74 7.65 1xzzA1 GLU 104 H -0.01 0.48 -0.15 -0.55 8.60 8.38 1xzzA1 GLU 104 HA 0.02 0.02 0.37 -0.75 4.29 3.95 1xzzA1 GLU 104 HB2 0.02 0.02 0.13 -0.04 2.09 2.21 1xzzA1 GLU 104 HB3 0.00 0.12 0.23 -0.04 1.99 2.30 1xzzA1 GLU 104 HG2 0.01 0.00 -0.24 -0.04 2.34 2.08 1xzzA1 GLU 104 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1xzzA1 THR 105 H -0.01 0.56 -0.10 -0.55 8.28 8.18 1xzzA1 THR 105 HA 0.00 0.03 0.43 -0.75 4.39 4.10 1xzzA1 THR 105 HB -0.01 0.03 0.20 -0.04 4.32 4.49 1xzzA1 THR 105 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1xzzA1 GLU 106 H -0.02 0.70 0.03 -0.55 8.60 8.77 1xzzA1 GLU 106 HA -0.01 0.01 0.52 -0.75 4.29 4.05 1xzzA1 GLU 106 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 1xzzA1 GLU 106 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.91 1xzzA1 GLU 106 HG2 -0.02 0.09 0.13 -0.04 2.34 2.50 1xzzA1 GLU 106 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 1xzzA1 ASN 107 H -0.00 0.81 -0.10 -0.55 8.53 8.69 1xzzA1 ASN 107 HA 0.01 -0.03 0.42 -0.75 4.76 4.41 1xzzA1 ASN 107 HB2 0.03 0.13 0.10 -0.04 2.88 3.09 1xzzA1 ASN 107 HB3 0.04 -0.06 0.03 -0.04 2.79 2.75 1xzzA1 ASN 107 HD21 0.02 -0.09 -0.13 -0.04 7.03 6.78 1xzzA1 ASN 107 HD22 0.06 -0.00 -0.11 -0.04 7.74 7.64 1xzzA1 ARG 108 H 0.01 0.40 -0.36 -0.55 8.46 7.96 1xzzA1 ARG 108 HA 0.02 0.03 0.48 -0.75 4.34 4.12 1xzzA1 ARG 108 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 1xzzA1 ARG 108 HB3 0.01 0.13 0.18 -0.04 1.80 2.08 1xzzA1 ARG 108 HG2 0.02 -0.00 -0.11 -0.04 1.67 1.53 1xzzA1 ARG 108 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1xzzA1 ARG 108 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 1xzzA1 ARG 108 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 1xzzA1 LYS 109 H 0.00 0.35 -0.12 -0.55 8.42 8.10 1xzzA1 LYS 109 HA 0.00 0.02 0.44 -0.75 4.32 4.03 1xzzA1 LYS 109 HB2 -0.01 0.13 0.17 -0.04 1.87 2.11 1xzzA1 LYS 109 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 1xzzA1 LYS 109 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 1xzzA1 LYS 109 HG3 -0.00 0.09 0.11 -0.04 1.46 1.61 1xzzA1 LYS 109 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 1xzzA1 LYS 109 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1xzzA1 LYS 109 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1xzzA1 LYS 109 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1xzzA1 LEU 110 H -0.00 0.29 -0.45 -0.55 8.37 7.66 1xzzA1 LEU 110 HA -0.02 0.09 0.59 -0.75 4.35 4.26 1xzzA1 LEU 110 HB2 -0.00 0.10 0.11 -0.04 1.64 1.81 1xzzA1 LEU 110 HB3 -0.01 -0.12 0.11 -0.04 1.64 1.58 1xzzA1 LEU 110 HG -0.01 0.13 -0.01 -0.04 1.64 1.70 1xzzA1 LEU 110 HD13 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1xzzA1 LEU 110 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1xzzA1 LEU 111 H -0.00 0.37 -0.38 -0.55 8.37 7.81 1xzzA1 LEU 111 HA -0.03 -0.02 0.36 -0.75 4.35 3.91 1xzzA1 LEU 111 HB2 0.02 0.14 0.15 -0.04 1.64 1.91 1xzzA1 LEU 111 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 1xzzA1 LEU 111 HG 0.03 0.19 0.12 -0.04 1.64 1.94 1xzzA1 LEU 111 HD13 0.05 -0.01 0.05 -0.04 0.93 0.97 1xzzA1 LEU 111 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.84 1xzzA1 GLY 112 H -0.27 0.62 0.32 -0.55 8.43 8.56 1xzzA1 GLY 112 HA2 -1.25 -0.11 0.35 -0.51 4.01 2.49 1xzzA1 GLY 112 HA3 -0.55 0.08 0.52 -0.51 4.01 3.55 1xzzA1 THR 113 H -0.06 0.54 -0.09 -0.55 8.28 8.12 1xzzA1 THR 113 HA 0.02 0.07 0.67 -0.75 4.39 4.40 1xzzA1 THR 113 HB -0.01 -0.02 0.05 -0.04 4.32 4.31 1xzzA1 THR 113 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.15 1xzzA1 VAL 114 H 0.02 0.10 0.17 -0.55 8.24 7.99 1xzzA1 VAL 114 HA -0.13 0.14 0.54 -0.75 4.13 3.92 1xzzA1 VAL 114 HB -0.11 -0.05 0.11 -0.04 2.12 2.03 1xzzA1 VAL 114 HG13 -0.25 0.03 -0.06 -0.04 0.97 0.65 1xzzA1 VAL 114 HG23 -0.07 0.00 0.01 -0.04 0.95 0.85 1xzzA1 ILE 115 H -0.11 0.63 0.36 -0.55 8.25 8.57 1xzzA1 ILE 115 HA -0.05 0.08 0.62 -0.75 4.18 4.08 1xzzA1 ILE 115 HB -0.09 -0.03 0.03 -0.04 1.89 1.76 1xzzA1 ILE 115 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.34 1xzzA1 ILE 115 HG13 -0.02 -0.02 -0.17 -0.04 1.21 0.97 1xzzA1 ILE 115 HG23 -0.07 -0.00 -0.20 -0.04 0.93 0.62 1xzzA1 ILE 115 HD13 0.01 -0.02 -0.30 -0.04 0.88 0.53 1xzzA1 GLN 116 H -0.05 0.14 0.16 -0.55 8.47 8.18 1xzzA1 GLN 116 HA -0.08 0.23 0.84 -0.75 4.36 4.60 1xzzA1 GLN 116 HB2 -0.01 -0.08 0.02 -0.04 2.15 2.04 1xzzA1 GLN 116 HB3 0.01 0.02 -0.12 -0.04 2.02 1.89 1xzzA1 GLN 116 HG2 -0.04 0.07 -0.27 -0.04 2.40 2.11 1xzzA1 GLN 116 HG3 -0.06 -0.01 -0.26 -0.04 2.39 2.02 1xzzA1 GLN 116 HE21 -0.02 -0.10 0.04 -0.04 6.97 6.86 1xzzA1 GLN 116 HE22 -0.01 0.55 0.12 -0.04 7.69 8.31 1xzzA1 TYR 117 H 0.10 0.69 0.16 -0.55 8.29 8.68 1xzzA1 TYR 117 HA 0.05 0.15 0.48 -0.75 4.56 4.49 1xzzA1 TYR 117 HB2 0.03 0.08 0.12 -0.04 3.06 3.25 1xzzA1 TYR 117 HB3 0.03 -0.03 -0.04 -0.04 2.98 2.89 1xzzA1 TYR 117 HD2 0.06 0.12 -0.24 -0.04 7.15 7.05 1xzzA1 TYR 117 HE2 0.08 0.02 -0.25 -0.04 6.85 6.66 1xzzA1 GLY 118 H 0.19 0.70 0.37 -0.55 8.43 9.15 1xzzA1 GLY 118 HA2 0.06 -0.01 0.35 -0.51 4.01 3.90 1xzzA1 GLY 118 HA3 0.05 0.09 0.81 -0.51 4.01 4.45 1xzzA1 ASN 119 H 0.07 0.46 -0.04 -0.55 8.53 8.48 1xzzA1 ASN 119 HA 0.06 0.03 0.48 -0.75 4.76 4.58 1xzzA1 ASN 119 HB2 0.01 0.08 0.12 -0.04 2.88 3.05 1xzzA1 ASN 119 HB3 0.01 0.07 -0.02 -0.04 2.79 2.80 1xzzA1 ASN 119 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 1xzzA1 ASN 119 HD22 0.03 -0.05 -0.17 -0.04 7.74 7.51 1xzzA1 VAL 120 H -0.01 0.11 0.22 -0.55 8.24 8.00 1xzzA1 VAL 120 HA -0.01 0.31 0.78 -0.75 4.13 4.46 1xzzA1 VAL 120 HB -0.23 -0.07 0.15 -0.04 2.12 1.92 1xzzA1 VAL 120 HG13 -0.38 -0.01 -0.15 -0.04 0.97 0.39 1xzzA1 VAL 120 HG23 -0.28 0.01 -0.06 -0.04 0.95 0.58 1xzzA1 ILE 121 H 0.08 0.70 0.35 -0.55 8.25 8.83 1xzzA1 ILE 121 HA 0.04 0.18 0.85 -0.75 4.18 4.50 1xzzA1 ILE 121 HB 0.08 0.09 0.16 -0.04 1.89 2.18 1xzzA1 ILE 121 HG12 0.13 -0.03 -0.28 -0.04 1.49 1.26 1xzzA1 ILE 121 HG13 0.04 -0.06 -0.17 -0.04 1.21 0.99 1xzzA1 ILE 121 HG23 0.03 -0.03 -0.28 -0.04 0.93 0.61 1xzzA1 ILE 121 HD13 0.09 0.06 -0.11 -0.04 0.88 0.88 1xzzA1 GLN 122 H 0.14 0.64 0.27 -0.55 8.47 8.97 1xzzA1 GLN 122 HA 0.30 0.35 0.90 -0.75 4.36 5.15 1xzzA1 GLN 122 HB2 0.16 0.01 -0.02 -0.04 2.15 2.26 1xzzA1 GLN 122 HB3 0.14 -0.04 0.04 -0.04 2.02 2.12 1xzzA1 GLN 122 HG2 0.29 0.26 -0.15 -0.04 2.40 2.76 1xzzA1 GLN 122 HG3 0.20 0.00 -0.29 -0.04 2.39 2.25 1xzzA1 GLN 122 HE21 -0.46 0.02 -0.04 -0.04 6.97 6.44 1xzzA1 GLN 122 HE22 -0.90 0.03 -0.04 -0.04 7.69 6.74 1xzzA1 LEU 123 H 0.32 0.26 0.17 -0.55 8.37 8.57 1xzzA1 LEU 123 HA 0.20 0.30 0.97 -0.75 4.35 5.06 1xzzA1 LEU 123 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.69 1xzzA1 LEU 123 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 1xzzA1 LEU 123 HG -0.03 -0.04 -0.47 -0.04 1.64 1.06 1xzzA1 LEU 123 HD13 -0.58 0.00 -0.15 -0.04 0.93 0.17 1xzzA1 LEU 123 HD23 -0.06 0.03 -0.16 -0.04 0.89 0.65 1xzzA1 LEU 124 H 0.23 0.66 0.22 -0.55 8.37 8.93 1xzzA1 LEU 124 HA -0.04 0.17 0.66 -0.75 4.35 4.39 1xzzA1 LEU 124 HB2 -0.03 0.01 -0.09 -0.04 1.64 1.49 1xzzA1 LEU 124 HB3 0.03 -0.04 0.13 -0.04 1.64 1.71 1xzzA1 LEU 124 HG -0.17 -0.00 -0.52 -0.04 1.64 0.90 1xzzA1 LEU 124 HD13 -0.64 0.02 -0.38 -0.04 0.93 -0.11 1xzzA1 LEU 124 HD23 -0.07 0.00 -0.12 -0.04 0.89 0.66 1xzzA1 HIS 125 H 0.05 0.74 0.30 -0.55 8.41 8.95 1xzzA1 HIS 125 HA -0.97 0.21 0.59 -0.75 4.63 3.70 1xzzA1 HIS 125 HB2 -0.25 0.03 0.05 -0.04 3.26 3.05 1xzzA1 HIS 125 HB3 -0.18 -0.02 0.19 -0.04 3.20 3.14 1xzzA1 HIS 125 HD2 -1.24 0.10 -0.12 -0.04 6.97 5.65 1xzzA1 HIS 125 HE1 -0.15 -0.05 -0.04 -0.04 7.75 7.47 1xzzA1 LEU 126 H -0.55 0.58 0.30 -0.55 8.37 8.15 1xzzA1 LEU 126 HA -0.23 0.06 0.30 -0.75 4.35 3.74 1xzzA1 LEU 126 HB2 -0.31 0.05 0.08 -0.04 1.64 1.41 1xzzA1 LEU 126 HB3 -0.18 -0.00 -0.05 -0.04 1.64 1.36 1xzzA1 LEU 126 HG -0.16 0.08 -0.06 -0.04 1.64 1.46 1xzzA1 LEU 126 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.65 1xzzA1 LEU 126 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 1xzzA1 LYS 127 H -0.76 0.18 -0.04 -0.55 8.42 7.24 1xzzA1 LYS 127 HA -0.19 0.09 0.36 -0.75 4.32 3.81 1xzzA1 LYS 127 HB2 -0.30 0.11 0.02 -0.04 1.87 1.65 1xzzA1 LYS 127 HB3 -0.29 -0.04 0.02 -0.04 1.79 1.45 1xzzA1 LYS 127 HG2 -0.06 0.02 -0.22 -0.04 1.46 1.16 1xzzA1 LYS 127 HG3 -0.10 0.00 -0.03 -0.04 1.46 1.29 1xzzA1 LYS 127 HD2 -0.08 -0.04 -0.16 -0.04 1.69 1.37 1xzzA1 LYS 127 HD3 0.01 -0.01 -0.10 -0.04 1.68 1.54 1xzzA1 LYS 127 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.86 1xzzA1 LYS 127 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 1xzzA1 SER 128 H -0.18 0.06 -0.27 -0.55 8.46 7.53 1xzzA1 SER 128 HA -0.02 0.15 0.63 -0.75 4.49 4.50 1xzzA1 SER 128 HB2 0.03 0.07 0.01 -0.04 3.95 4.02 1xzzA1 SER 128 HB3 0.15 -0.06 -0.07 -0.04 3.93 3.91 1xzzA1 ASN 129 H -0.15 0.22 -0.29 -0.55 8.53 7.76 1xzzA1 ASN 129 HA -0.14 0.03 0.22 -0.75 4.76 4.11 1xzzA1 ASN 129 HB2 -0.07 0.02 -0.25 -0.04 2.88 2.54 1xzzA1 ASN 129 HB3 -0.05 0.09 0.18 -0.04 2.79 2.97 1xzzA1 ASN 129 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.93 1xzzA1 ASN 129 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.69 1xzzA1 LYS 130 H -0.06 0.23 -0.06 -0.55 8.42 7.98 1xzzA1 LYS 130 HA -0.11 0.28 0.76 -0.75 4.32 4.50 1xzzA1 LYS 130 HB2 0.01 -0.07 -0.23 -0.04 1.87 1.54 1xzzA1 LYS 130 HB3 0.01 -0.14 -0.47 -0.04 1.79 1.15 1xzzA1 LYS 130 HG2 -0.02 -0.02 -0.27 -0.04 1.46 1.11 1xzzA1 LYS 130 HG3 -0.02 0.27 -0.66 -0.04 1.46 1.01 1xzzA1 LYS 130 HD2 -0.01 -0.02 -0.23 -0.04 1.69 1.40 1xzzA1 LYS 130 HD3 -0.01 -0.06 -0.35 -0.04 1.68 1.21 1xzzA1 LYS 130 HE2 -0.02 -0.11 -0.05 -0.04 2.99 2.77 1xzzA1 LYS 130 HE3 -0.01 0.13 -0.04 -0.04 2.99 3.02 1xzzA1 TYR 131 H 0.13 0.73 0.18 -0.55 8.29 8.78 1xzzA1 TYR 131 HA 0.15 0.23 0.91 -0.75 4.56 5.09 1xzzA1 TYR 131 HB2 0.08 -0.08 0.06 -0.04 3.06 3.07 1xzzA1 TYR 131 HB3 0.14 0.07 0.02 -0.04 2.98 3.17 1xzzA1 TYR 131 HD2 0.14 -0.00 -0.36 -0.04 7.15 6.89 1xzzA1 TYR 131 HE2 0.14 0.04 -0.12 -0.04 6.85 6.87 1xzzA1 LEU 132 H 0.30 0.50 0.35 -0.55 8.37 8.97 1xzzA1 LEU 132 HA 0.12 0.08 0.48 -0.75 4.35 4.28 1xzzA1 LEU 132 HB2 0.12 0.04 0.16 -0.04 1.64 1.92 1xzzA1 LEU 132 HB3 0.09 -0.03 0.12 -0.04 1.64 1.77 1xzzA1 LEU 132 HG -0.04 0.00 -0.13 -0.04 1.64 1.43 1xzzA1 LEU 132 HD13 0.01 0.01 -0.09 -0.04 0.93 0.81 1xzzA1 LEU 132 HD23 -0.59 -0.01 -0.09 -0.04 0.89 0.15 1xzzA1 THR 133 H 0.09 0.62 0.36 -0.55 8.28 8.80 1xzzA1 THR 133 HA 0.06 0.25 0.81 -0.75 4.39 4.76 1xzzA1 THR 133 HB -0.01 0.01 -0.12 -0.04 4.32 4.16 1xzzA1 THR 133 HG23 -0.13 -0.05 -0.38 -0.04 1.22 0.63 1xzzA1 VAL 134 H -0.11 0.69 0.21 -0.55 8.24 8.49 1xzzA1 VAL 134 HA 0.01 0.25 0.86 -0.75 4.13 4.50 1xzzA1 VAL 134 HB -0.13 -0.08 0.09 -0.04 2.12 1.95 1xzzA1 VAL 134 HG13 -0.01 -0.00 -0.35 -0.04 0.97 0.57 1xzzA1 VAL 134 HG23 0.12 0.02 -0.15 -0.04 0.95 0.90 1xzzA1 ASN 135 H -0.03 0.80 0.20 -0.55 8.53 8.96 1xzzA1 ASN 135 HA -0.08 0.04 0.85 -0.75 4.76 4.82 1xzzA1 ASN 135 HB2 -0.04 0.07 0.21 -0.04 2.88 3.09 1xzzA1 ASN 135 HB3 -0.05 -0.07 0.05 -0.04 2.79 2.68 1xzzA1 ASN 135 HD21 -0.04 -0.02 -0.24 -0.04 7.03 6.69 1xzzA1 ASN 135 HD22 -0.03 0.20 -0.24 -0.04 7.74 7.63 1xzzA1 LYS 136 H -0.07 0.15 0.07 -0.55 8.42 8.01 1xzzA1 LYS 136 HA -0.03 0.19 0.42 -0.75 4.32 4.15 1xzzA1 LYS 136 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 1xzzA1 LYS 136 HB3 -0.05 0.06 0.27 -0.04 1.79 2.03 1xzzA1 LYS 136 HG2 -0.07 -0.12 0.11 -0.04 1.46 1.33 1xzzA1 LYS 136 HG3 -0.05 0.02 -0.09 -0.04 1.46 1.30 1xzzA1 LYS 136 HD2 -0.04 0.07 -0.04 -0.04 1.69 1.64 1xzzA1 LYS 136 HD3 -0.07 -0.03 -0.07 -0.04 1.68 1.48 1xzzA1 LYS 136 HE2 -0.09 -0.08 -0.02 -0.04 2.99 2.77 1xzzA1 LYS 136 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.89 1xzzA1 ARG 137 H -0.04 -0.03 -0.40 -0.55 8.46 7.43 1xzzA1 ARG 137 HA -0.02 0.23 0.79 -0.75 4.34 4.58 1xzzA1 ARG 137 HB2 -0.03 0.02 0.14 -0.04 1.90 2.00 1xzzA1 ARG 137 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 1xzzA1 ARG 137 HG2 -0.05 -0.11 -0.06 -0.04 1.67 1.41 1xzzA1 ARG 137 HG3 -0.04 0.06 -0.24 -0.04 1.67 1.41 1xzzA1 ARG 137 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.15 1xzzA1 ARG 137 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 1xzzA1 LEU 138 H -0.03 0.53 -0.16 -0.55 8.37 8.16 1xzzA1 LEU 138 HA -0.02 0.26 1.06 -0.75 4.35 4.89 1xzzA1 LEU 138 HB2 -0.03 -0.08 0.10 -0.04 1.64 1.59 1xzzA1 LEU 138 HB3 -0.03 0.13 -0.01 -0.04 1.64 1.69 1xzzA1 LEU 138 HG -0.04 -0.14 -0.25 -0.04 1.64 1.17 1xzzA1 LEU 138 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1xzzA1 LEU 138 HD23 -0.03 0.08 0.02 -0.04 0.89 0.93 1xzzA1 PRO 139 HA -0.01 0.23 0.71 -0.51 4.44 4.86 1xzzA1 PRO 139 HB2 -0.02 0.17 0.07 -0.04 2.28 2.46 1xzzA1 PRO 139 HB3 -0.01 0.00 0.13 -0.04 2.02 2.09 1xzzA1 PRO 139 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1xzzA1 PRO 139 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.03 1xzzA1 PRO 139 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 1xzzA1 PRO 139 HD3 -0.02 0.14 0.11 -0.04 3.65 3.84 1xzzA1 ALA 140 H -0.02 0.68 0.08 -0.55 8.40 8.59 1xzzA1 ALA 140 HA -0.01 -0.05 0.29 -0.75 4.34 3.82 1xzzA1 ALA 140 HB3 -0.02 0.04 -0.12 -0.04 1.41 1.26 1xzzA1 LEU 141 H -0.02 0.06 0.12 -0.55 8.37 7.99 1xzzA1 LEU 141 HA -0.02 0.18 0.37 -0.75 4.35 4.14 1xzzA1 LEU 141 HB2 -0.01 -0.09 0.11 -0.04 1.64 1.61 1xzzA1 LEU 141 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1xzzA1 LEU 141 HG -0.01 -0.00 0.08 -0.04 1.64 1.67 1xzzA1 LEU 141 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1xzzA1 LEU 141 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 1xzzA1 LEU 142 H -0.04 -0.08 -0.16 -0.55 8.37 7.55 1xzzA1 LEU 142 HA -0.01 0.30 0.92 -0.75 4.35 4.80 1xzzA1 LEU 142 HB2 -0.04 -0.10 0.04 -0.04 1.64 1.50 1xzzA1 LEU 142 HB3 0.07 0.03 -0.05 -0.04 1.64 1.65 1xzzA1 LEU 142 HG 0.01 -0.10 -0.12 -0.04 1.64 1.40 1xzzA1 LEU 142 HD13 0.06 0.01 -0.21 -0.04 0.93 0.76 1xzzA1 LEU 142 HD23 0.02 0.05 -0.17 -0.04 0.89 0.75 1xzzA1 GLU 143 H -0.21 0.01 -0.04 -0.55 8.60 7.81 1xzzA1 GLU 143 HA -0.52 0.08 0.54 -0.75 4.29 3.63 1xzzA1 GLU 143 HB2 -0.55 -0.04 0.05 -0.04 2.09 1.51 1xzzA1 GLU 143 HB3 -0.14 0.00 0.08 -0.04 1.99 1.89 1xzzA1 GLU 143 HG2 -0.07 -0.05 -0.20 -0.04 2.34 1.97 1xzzA1 GLU 143 HG3 -0.19 0.03 -0.01 -0.04 2.34 2.12 1xzzA1 LYS 144 H -0.07 0.17 0.19 -0.55 8.42 8.16 1xzzA1 LYS 144 HA -0.03 0.17 0.24 -0.75 4.32 3.95 1xzzA1 LYS 144 HB2 -0.00 0.04 -0.02 -0.04 1.87 1.85 1xzzA1 LYS 144 HB3 -0.00 0.07 0.12 -0.04 1.79 1.93 1xzzA1 LYS 144 HG2 0.01 -0.04 0.17 -0.04 1.46 1.56 1xzzA1 LYS 144 HG3 0.01 -0.12 0.10 -0.04 1.46 1.40 1xzzA1 LYS 144 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 1xzzA1 LYS 144 HD3 0.02 0.05 0.06 -0.04 1.68 1.77 1xzzA1 LYS 144 HE2 0.07 -0.01 0.04 -0.04 2.99 3.05 1xzzA1 LYS 144 HE3 0.04 -0.02 0.03 -0.04 2.99 2.99 1xzzA1 ASN 145 H -0.02 0.03 -0.04 -0.55 8.53 7.95 1xzzA1 ASN 145 HA -0.01 0.20 0.60 -0.75 4.76 4.79 1xzzA1 ASN 145 HB2 -0.01 -0.05 0.06 -0.04 2.88 2.84 1xzzA1 ASN 145 HB3 -0.01 0.02 0.18 -0.04 2.79 2.94 1xzzA1 ASN 145 HD21 0.00 -0.00 0.01 -0.04 7.03 6.99 1xzzA1 ASN 145 HD22 -0.00 0.01 0.04 -0.04 7.74 7.76 1xzzA1 ALA 146 H -0.03 0.30 -0.52 -0.55 8.40 7.61 1xzzA1 ALA 146 HA 0.00 0.20 0.88 -0.75 4.34 4.66 1xzzA1 ALA 146 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 1xzzA1 MET 147 H 0.02 0.74 0.42 -0.55 8.47 9.11 1xzzA1 MET 147 HA -0.00 0.27 0.94 -0.75 4.52 4.97 1xzzA1 MET 147 HB2 0.01 -0.10 0.11 -0.04 2.15 2.13 1xzzA1 MET 147 HB3 -0.00 0.14 0.04 -0.04 2.03 2.16 1xzzA1 MET 147 HG2 -0.01 0.11 -0.03 -0.04 2.63 2.66 1xzzA1 MET 147 HG3 0.00 -0.06 -0.09 -0.04 2.56 2.38 1xzzA1 MET 147 HE3 -0.00 0.15 -0.08 -0.04 2.10 2.13 1xzzA1 ARG 148 H -0.01 0.80 0.19 -0.55 8.46 8.88 1xzzA1 ARG 148 HA 0.00 -0.05 0.49 -0.75 4.34 4.03 1xzzA1 ARG 148 HB2 -0.01 0.28 -0.36 -0.04 1.90 1.76 1xzzA1 ARG 148 HB3 -0.02 -0.06 -0.00 -0.04 1.80 1.68 1xzzA1 ARG 148 HG2 -0.01 0.08 -0.24 -0.04 1.67 1.46 1xzzA1 ARG 148 HG3 -0.01 -0.17 0.07 -0.04 1.67 1.52 1xzzA1 ARG 148 HD2 -0.02 -0.04 -0.11 -0.04 3.22 3.01 1xzzA1 ARG 148 HD3 -0.02 -0.07 -0.04 -0.04 3.22 3.05 1xzzA1 VAL 149 H 0.01 0.18 0.32 -0.55 8.24 8.20 1xzzA1 VAL 149 HA 0.03 0.28 0.98 -0.75 4.13 4.67 1xzzA1 VAL 149 HB 0.03 0.16 0.14 -0.04 2.12 2.41 1xzzA1 VAL 149 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1xzzA1 VAL 149 HG23 0.07 -0.00 -0.29 -0.04 0.95 0.68 1xzzA1 THR 150 H 0.01 0.74 0.35 -0.55 8.28 8.83 1xzzA1 THR 150 HA -0.01 0.32 0.92 -0.75 4.39 4.86 1xzzA1 THR 150 HB -0.02 0.02 0.11 -0.04 4.32 4.38 1xzzA1 THR 150 HG23 -0.02 -0.03 -0.32 -0.04 1.22 0.81 1xzzA1 LEU 151 H -0.02 0.35 0.26 -0.55 8.37 8.41 1xzzA1 LEU 151 HA 0.04 0.22 0.61 -0.75 4.35 4.47 1xzzA1 LEU 151 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.62 1xzzA1 LEU 151 HB3 -0.01 -0.03 -0.18 -0.04 1.64 1.39 1xzzA1 LEU 151 HG -0.06 0.03 -0.27 -0.04 1.64 1.30 1xzzA1 LEU 151 HD13 -0.16 0.01 -0.13 -0.04 0.93 0.61 1xzzA1 LEU 151 HD23 -0.04 0.01 -0.23 -0.04 0.89 0.59 1xzzA1 ASP 152 H 0.08 0.68 0.15 -0.55 8.40 8.76 1xzzA1 ASP 152 HA -0.02 0.15 0.83 -0.75 4.63 4.83 1xzzA1 ASP 152 HB2 -0.03 0.07 -0.25 -0.04 2.71 2.46 1xzzA1 ASP 152 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 1xzzA1 GLU 153 H -0.01 0.19 0.10 -0.55 8.60 8.34 1xzzA1 GLU 153 HA 0.02 0.17 0.48 -0.75 4.29 4.21 1xzzA1 GLU 153 HB2 -0.00 0.05 0.13 -0.04 2.09 2.23 1xzzA1 GLU 153 HB3 0.01 -0.13 0.17 -0.04 1.99 2.00 1xzzA1 GLU 153 HG2 0.06 -0.02 -0.22 -0.04 2.34 2.12 1xzzA1 GLU 153 HG3 0.01 0.25 0.09 -0.04 2.34 2.64 1xzzA1 ALA 154 H 0.05 0.03 0.01 -0.55 8.40 7.94 1xzzA1 ALA 154 HA 0.29 0.14 0.56 -0.75 4.34 4.58 1xzzA1 ALA 154 HB3 0.22 -0.01 0.07 -0.04 1.41 1.65 1xzzA1 GLY 155 H 0.10 -0.12 -0.37 -0.55 8.43 7.48 1xzzA1 GLY 155 HA2 0.01 0.01 0.20 -0.51 4.01 3.71 1xzzA1 GLY 155 HA3 0.02 0.17 0.43 -0.51 4.01 4.12 1xzzA1 ASN 156 H -0.47 0.19 0.13 -0.55 8.53 7.84 1xzzA1 ASN 156 HA -1.77 0.19 0.35 -0.75 4.76 2.77 1xzzA1 ASN 156 HB2 -0.32 -0.14 0.19 -0.04 2.88 2.57 1xzzA1 ASN 156 HB3 -0.20 0.23 -0.04 -0.04 2.79 2.74 1xzzA1 ASN 156 HD21 -0.19 0.07 -0.17 -0.04 7.03 6.71 1xzzA1 ASN 156 HD22 -0.25 0.09 -0.23 -0.04 7.74 7.32 1xzzA1 GLU 157 H -0.64 0.22 0.13 -0.55 8.60 7.76 1xzzA1 GLU 157 HA -2.21 0.15 0.46 -0.75 4.29 1.93 1xzzA1 GLU 157 HB2 -0.50 0.02 0.11 -0.04 2.09 1.68 1xzzA1 GLU 157 HB3 -0.66 0.02 0.05 -0.04 1.99 1.37 1xzzA1 GLU 157 HG2 -2.40 0.05 0.05 -0.04 2.34 -0.01 1xzzA1 GLU 157 HG3 -0.67 -0.06 0.03 -0.04 2.34 1.60 1xzzA1 GLY 158 H -0.45 0.05 -0.34 -0.55 8.43 7.15 1xzzA1 GLY 158 HA2 -0.30 0.03 0.59 -0.51 4.01 3.82 1xzzA1 GLY 158 HA3 -0.25 0.31 0.39 -0.51 4.01 3.96 1xzzA1 SER 159 H -0.47 0.49 -0.39 -0.55 8.46 7.54 1xzzA1 SER 159 HA -0.04 0.32 0.82 -0.75 4.49 4.84 1xzzA1 SER 159 HB2 -0.14 0.11 0.09 -0.04 3.95 3.97 1xzzA1 SER 159 HB3 0.03 0.02 0.16 -0.04 3.93 4.09 1xzzA1 TRP 160 H -0.25 0.22 -0.29 -0.55 7.97 7.11 1xzzA1 TRP 160 HA -0.10 0.24 0.63 -0.75 4.62 4.64 1xzzA1 TRP 160 HB2 -0.24 -0.02 0.26 -0.04 3.23 3.19 1xzzA1 TRP 160 HB3 -0.21 -0.00 -0.01 -0.04 3.23 2.96 1xzzA1 TRP 160 HD1 -0.00 0.07 -0.19 -0.04 7.22 7.07 1xzzA1 TRP 160 HE1 0.13 0.23 -0.03 -0.04 10.20 10.49 1xzzA1 TRP 160 HE3 -0.11 -0.04 0.06 -0.04 7.59 7.46 1xzzA1 TRP 160 HZ2 0.09 0.01 0.04 -0.04 7.44 7.54 1xzzA1 TRP 160 HZ3 -0.03 0.01 0.00 -0.04 7.13 7.07 1xzzA1 TRP 160 HH2 0.02 -0.08 0.01 -0.04 7.19 7.10 1xzzA1 PHE 161 H 0.22 0.71 0.35 -0.55 8.34 9.06 1xzzA1 PHE 161 HA -0.01 0.14 0.84 -0.75 4.62 4.83 1xzzA1 PHE 161 HB2 0.01 0.00 -0.10 -0.04 3.15 3.02 1xzzA1 PHE 161 HB3 0.02 0.00 -0.28 -0.04 3.06 2.76 1xzzA1 PHE 161 HD2 0.01 0.05 -0.39 -0.04 7.28 6.92 1xzzA1 PHE 161 HE2 -0.02 0.12 -0.13 -0.04 7.38 7.31 1xzzA1 PHE 161 HZ -0.05 -0.07 -0.26 -0.04 7.32 6.90 1xzzA1 TYR 162 H 0.16 0.84 0.20 -0.55 8.29 8.94 1xzzA1 TYR 162 HA 0.08 0.24 0.61 -0.75 4.56 4.73 1xzzA1 TYR 162 HB2 0.11 -0.03 0.11 -0.04 3.06 3.20 1xzzA1 TYR 162 HB3 0.09 -0.03 -0.11 -0.04 2.98 2.89 1xzzA1 TYR 162 HD2 0.05 0.15 -0.13 -0.04 7.15 7.17 1xzzA1 TYR 162 HE2 0.01 0.05 0.02 -0.04 6.85 6.89 1xzzA1 ILE 163 H 0.20 0.53 0.17 -0.55 8.25 8.59 1xzzA1 ILE 163 HA 0.17 0.21 0.87 -0.75 4.18 4.68 1xzzA1 ILE 163 HB 0.07 0.02 -0.06 -0.04 1.89 1.87 1xzzA1 ILE 163 HG12 0.04 -0.06 -0.25 -0.04 1.49 1.17 1xzzA1 ILE 163 HG13 0.12 0.05 -0.09 -0.04 1.21 1.25 1xzzA1 ILE 163 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 1xzzA1 ILE 163 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.65 1xzzA1 GLN 164 H 0.23 0.74 0.28 -0.55 8.47 9.17 1xzzA1 GLN 164 HA 0.27 0.13 0.97 -0.75 4.36 4.98 1xzzA1 GLN 164 HB2 0.15 -0.02 0.01 -0.04 2.15 2.25 1xzzA1 GLN 164 HB3 0.07 0.09 0.00 -0.04 2.02 2.14 1xzzA1 GLN 164 HG2 0.06 -0.00 -0.13 -0.04 2.40 2.29 1xzzA1 GLN 164 HG3 0.20 -0.09 -0.53 -0.04 2.39 1.93 1xzzA1 GLN 164 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 1xzzA1 GLN 164 HE22 -0.20 -0.01 -0.06 -0.04 7.69 7.38 1xzzA1 PRO 165 HA -0.13 0.04 0.63 -0.51 4.44 4.48 1xzzA1 PRO 165 HB2 -0.31 0.36 0.12 -0.04 2.28 2.41 1xzzA1 PRO 165 HB3 -1.28 -0.06 -0.00 -0.04 2.02 0.64 1xzzA1 PRO 165 HG2 -0.17 0.04 0.12 -0.04 2.03 1.98 1xzzA1 PRO 165 HG3 -0.32 -0.05 -0.00 -0.04 2.03 1.61 1xzzA1 PRO 165 HD2 -0.04 0.07 0.17 -0.04 3.68 3.85 1xzzA1 PRO 165 HD3 -0.15 0.07 0.09 -0.04 3.65 3.62 1xzzA1 PHE 166 H 0.11 0.43 0.38 -0.55 8.34 8.70 1xzzA1 PHE 166 HA -0.12 0.10 0.48 -0.75 4.62 4.32 1xzzA1 PHE 166 HB2 -0.15 -0.05 -0.27 -0.04 3.15 2.64 1xzzA1 PHE 166 HB3 -0.47 -0.04 0.01 -0.04 3.06 2.52 1xzzA1 PHE 166 HD2 -0.96 -0.03 -0.12 -0.04 7.28 6.13 1xzzA1 PHE 166 HE2 -0.11 -0.01 -0.13 -0.04 7.38 7.09 1xzzA1 PHE 166 HZ -0.07 0.07 0.01 -0.04 7.32 7.28 1xzzA1 TYR 167 H 0.03 0.06 0.08 -0.55 8.29 7.91 1xzzA1 TYR 167 HA -0.11 0.26 0.89 -0.75 4.56 4.84 1xzzA1 TYR 167 HB2 0.06 -0.04 0.09 -0.04 3.06 3.13 1xzzA1 TYR 167 HB3 0.01 -0.09 0.15 -0.04 2.98 3.01 1xzzA1 TYR 167 HD2 0.01 0.03 0.04 -0.04 7.15 7.19 1xzzA1 TYR 167 HE2 0.10 0.02 -0.02 -0.04 6.85 6.91 1xzzA1 LYS 168 H 0.10 0.13 0.12 -0.55 8.42 8.21 1xzzA1 LYS 168 HA -0.02 0.35 0.69 -0.75 4.32 4.60 1xzzA1 LYS 168 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1xzzA1 LYS 168 HB3 -0.01 0.02 0.12 -0.04 1.79 1.89 1xzzA1 LYS 168 HG2 -0.02 0.07 -0.07 -0.04 1.46 1.40 1xzzA1 LYS 168 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1xzzA1 LYS 168 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1xzzA1 LYS 168 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1xzzA1 LYS 168 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1xzzA1 LYS 168 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1xzzA1 LEU 169 H 0.08 0.03 -0.25 -0.55 8.37 7.69 1xzzA1 LEU 169 HA 0.03 0.05 0.39 -0.75 4.35 4.07 1xzzA1 LEU 169 HB2 0.09 -0.02 0.05 -0.04 1.64 1.71 1xzzA1 LEU 169 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 1xzzA1 LEU 169 HG 0.07 -0.09 0.05 -0.04 1.64 1.62 1xzzA1 LEU 169 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 1xzzA1 LEU 169 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1xzzA1 ARG 170 H -0.01 0.15 -0.19 -0.55 8.46 7.86 1xzzA1 ARG 170 HA 0.03 0.19 0.83 -0.75 4.34 4.64 1xzzA1 ARG 170 HB2 0.06 -0.09 0.00 -0.04 1.90 1.83 1xzzA1 ARG 170 HB3 0.12 0.06 -0.01 -0.04 1.80 1.93 1xzzA1 ARG 170 HG2 0.14 -0.00 0.05 -0.04 1.67 1.82 1xzzA1 ARG 170 HG3 0.11 0.02 -0.32 -0.04 1.67 1.45 1xzzA1 ARG 170 HD2 0.35 0.14 0.01 -0.04 3.22 3.67 1xzzA1 ARG 170 HD3 0.21 0.02 -0.02 -0.04 3.22 3.40 1xzzA1 SER 171 H 0.02 0.14 0.14 -0.55 8.46 8.21 1xzzA1 SER 171 HA -0.11 0.25 0.98 -0.75 4.49 4.86 1xzzA1 SER 171 HB2 0.00 0.07 0.01 -0.04 3.95 4.00 1xzzA1 SER 171 HB3 -0.02 -0.07 0.16 -0.04 3.93 3.95 1xzzA1 ILE 172 H -0.02 0.12 0.16 -0.55 8.25 7.96 1xzzA1 ILE 172 HA 0.11 0.06 0.36 -0.75 4.18 3.95 1xzzA1 ILE 172 HB -0.00 -0.04 0.14 -0.04 1.89 1.95 1xzzA1 ILE 172 HG12 -0.02 -0.03 0.11 -0.04 1.49 1.51 1xzzA1 ILE 172 HG13 -0.03 0.02 0.05 -0.04 1.21 1.21 1xzzA1 ILE 172 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 1xzzA1 ILE 172 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 1xzzA1 GLY 173 H 0.10 0.59 0.27 -0.55 8.43 8.85 1xzzA1 GLY 173 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 1xzzA1 GLY 173 HA3 0.03 0.12 0.69 -0.51 4.01 4.35 1xzzA1 ASP 174 H 0.13 0.56 -0.29 -0.55 8.40 8.25 1xzzA1 ASP 174 HA 0.05 0.08 0.64 -0.75 4.63 4.65 1xzzA1 ASP 174 HB2 0.24 0.06 0.11 -0.04 2.71 3.07 1xzzA1 ASP 174 HB3 0.16 0.08 0.08 -0.04 2.70 2.98 1xzzA1 SER 175 H -0.01 0.08 0.17 -0.55 8.46 8.16 1xzzA1 SER 175 HA -0.09 0.17 0.52 -0.75 4.49 4.33 1xzzA1 SER 175 HB2 -0.25 -0.04 0.05 -0.04 3.95 3.67 1xzzA1 SER 175 HB3 -0.29 0.06 0.04 -0.04 3.93 3.70 1xzzA1 VAL 176 H -0.15 0.63 0.33 -0.55 8.24 8.50 1xzzA1 VAL 176 HA -0.23 0.03 0.49 -0.75 4.13 3.67 1xzzA1 VAL 176 HB -0.17 -0.04 0.09 -0.04 2.12 1.96 1xzzA1 VAL 176 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.63 1xzzA1 VAL 176 HG23 -0.91 0.02 -0.23 -0.04 0.95 -0.21 1xzzA1 VAL 177 H 0.17 0.10 0.16 -0.55 8.24 8.13 1xzzA1 VAL 177 HA 0.07 0.22 0.91 -0.75 4.13 4.58 1xzzA1 VAL 177 HB 0.12 -0.12 0.08 -0.04 2.12 2.16 1xzzA1 VAL 177 HG13 -0.05 0.12 -0.01 -0.04 0.97 0.98 1xzzA1 VAL 177 HG23 0.15 0.03 -0.07 -0.04 0.95 1.01 1xzzA1 ILE 178 H -0.02 0.68 0.23 -0.55 8.25 8.58 1xzzA1 ILE 178 HA 0.06 -0.03 0.40 -0.75 4.18 3.86 1xzzA1 ILE 178 HB 0.01 0.07 0.08 -0.04 1.89 2.00 1xzzA1 ILE 178 HG12 0.02 0.11 -0.44 -0.04 1.49 1.13 1xzzA1 ILE 178 HG13 0.06 -0.03 -0.15 -0.04 1.21 1.05 1xzzA1 ILE 178 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.90 1xzzA1 ILE 178 HD13 0.08 -0.02 -0.19 -0.04 0.88 0.71 1xzzA1 GLY 179 H 0.09 0.52 0.36 -0.55 8.43 8.86 1xzzA1 GLY 179 HA2 0.09 0.01 0.36 -0.51 4.01 3.96 1xzzA1 GLY 179 HA3 0.07 0.11 0.70 -0.51 4.01 4.37 1xzzA1 ASP 180 H 0.11 0.44 -0.15 -0.55 8.40 8.25 1xzzA1 ASP 180 HA 0.15 0.02 0.47 -0.75 4.63 4.51 1xzzA1 ASP 180 HB2 0.17 0.12 0.14 -0.04 2.71 3.11 1xzzA1 ASP 180 HB3 0.28 0.00 -0.06 -0.04 2.70 2.88 1xzzA1 LYS 181 H 0.15 0.10 0.22 -0.55 8.42 8.33 1xzzA1 LYS 181 HA 0.04 0.24 0.66 -0.75 4.32 4.51 1xzzA1 LYS 181 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.91 1xzzA1 LYS 181 HB3 -0.29 0.01 -0.01 -0.04 1.79 1.46 1xzzA1 LYS 181 HG2 -0.04 0.02 -0.12 -0.04 1.46 1.28 1xzzA1 LYS 181 HG3 0.08 0.06 -0.03 -0.04 1.46 1.53 1xzzA1 LYS 181 HD2 0.28 -0.04 0.01 -0.04 1.69 1.90 1xzzA1 LYS 181 HD3 -0.16 0.01 -0.02 -0.04 1.68 1.47 1xzzA1 LYS 181 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1xzzA1 LYS 181 HE3 0.11 0.02 -0.02 -0.04 2.99 3.06 1xzzA1 VAL 182 H 0.11 0.69 0.35 -0.55 8.24 8.85 1xzzA1 VAL 182 HA 0.21 0.11 1.17 -0.75 4.13 4.87 1xzzA1 VAL 182 HB 0.26 0.09 0.04 -0.04 2.12 2.46 1xzzA1 VAL 182 HG13 0.27 0.01 -0.35 -0.04 0.97 0.86 1xzzA1 VAL 182 HG23 0.16 0.03 -0.23 -0.04 0.95 0.86 1xzzA1 VAL 183 H 0.23 0.80 0.31 -0.55 8.24 9.02 1xzzA1 VAL 183 HA 0.31 0.20 0.84 -0.75 4.13 4.73 1xzzA1 VAL 183 HB 0.18 -0.07 0.03 -0.04 2.12 2.23 1xzzA1 VAL 183 HG13 0.20 0.01 -0.16 -0.04 0.97 0.98 1xzzA1 VAL 183 HG23 0.28 0.03 -0.15 -0.04 0.95 1.07 1xzzA1 LEU 184 H 0.23 0.24 0.06 -0.55 8.37 8.34 1xzzA1 LEU 184 HA 0.10 0.25 0.78 -0.75 4.35 4.72 1xzzA1 LEU 184 HB2 -0.37 -0.05 0.14 -0.04 1.64 1.32 1xzzA1 LEU 184 HB3 -0.55 0.03 -0.05 -0.04 1.64 1.02 1xzzA1 LEU 184 HG -0.11 -0.05 -0.36 -0.04 1.64 1.07 1xzzA1 LEU 184 HD13 -0.88 0.00 -0.15 -0.04 0.93 -0.13 1xzzA1 LEU 184 HD23 -0.15 0.03 -0.17 -0.04 0.89 0.56 1xzzA1 ASN 185 H 0.28 0.66 0.12 -0.55 8.53 9.04 1xzzA1 ASN 185 HA 0.25 0.14 0.70 -0.75 4.76 5.10 1xzzA1 ASN 185 HB2 0.21 -0.06 -0.10 -0.04 2.88 2.90 1xzzA1 ASN 185 HB3 0.33 -0.04 0.10 -0.04 2.79 3.14 1xzzA1 ASN 185 HD21 0.12 -0.00 -0.03 -0.04 7.03 7.07 1xzzA1 ASN 185 HD22 0.13 -0.05 -0.04 -0.04 7.74 7.74 1xzzA1 PRO 186 HA -0.37 0.27 0.53 -0.51 4.44 4.36 1xzzA1 PRO 186 HB2 -0.03 -0.09 -0.04 -0.04 2.28 2.07 1xzzA1 PRO 186 HB3 -0.23 -0.06 0.07 -0.04 2.02 1.76 1xzzA1 PRO 186 HG2 0.06 0.08 -0.28 -0.04 2.03 1.85 1xzzA1 PRO 186 HG3 0.04 0.02 -0.09 -0.04 2.03 1.96 1xzzA1 PRO 186 HD2 0.14 0.13 -0.33 -0.04 3.68 3.58 1xzzA1 PRO 186 HD3 0.29 0.19 0.07 -0.04 3.65 4.16 1xzzA1 VAL 187 H -0.18 0.50 0.26 -0.55 8.24 8.27 1xzzA1 VAL 187 HA -0.29 0.13 0.44 -0.75 4.13 3.66 1xzzA1 VAL 187 HB 0.16 -0.04 0.16 -0.04 2.12 2.36 1xzzA1 VAL 187 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.81 1xzzA1 VAL 187 HG23 -0.77 0.01 -0.16 -0.04 0.95 -0.01 1xzzA1 ASN 188 H -0.01 -0.11 0.06 -0.55 8.53 7.92 1xzzA1 ASN 188 HA 0.05 0.29 0.71 -0.75 4.76 5.06 1xzzA1 ASN 188 HB2 0.04 0.01 0.06 -0.04 2.88 2.95 1xzzA1 ASN 188 HB3 0.09 0.07 -0.13 -0.04 2.79 2.78 1xzzA1 ASN 188 HD21 0.11 -0.07 -0.03 -0.04 7.03 7.01 1xzzA1 ASN 188 HD22 0.20 0.04 -0.08 -0.04 7.74 7.87 1xzzA1 ALA 189 H -0.08 -0.08 0.05 -0.55 8.40 7.75 1xzzA1 ALA 189 HA -0.07 0.04 0.36 -0.75 4.34 3.93 1xzzA1 ALA 189 HB3 -0.15 -0.01 0.04 -0.04 1.41 1.26 1xzzA1 GLY 190 H -0.01 0.20 -0.28 -0.55 8.43 7.80 1xzzA1 GLY 190 HA2 0.02 0.07 0.19 -0.51 4.01 3.78 1xzzA1 GLY 190 HA3 0.01 0.07 0.46 -0.51 4.01 4.05 1xzzA1 GLN 191 H 0.04 0.10 -0.02 -0.55 8.47 8.04 1xzzA1 GLN 191 HA 0.08 0.18 0.51 -0.75 4.36 4.37 1xzzA1 GLN 191 HB2 0.04 -0.06 -0.20 -0.04 2.15 1.89 1xzzA1 GLN 191 HB3 0.05 0.09 -0.33 -0.04 2.02 1.79 1xzzA1 GLN 191 HG2 0.03 -0.02 -0.07 -0.04 2.40 2.30 1xzzA1 GLN 191 HG3 0.02 -0.07 0.03 -0.04 2.39 2.33 1xzzA1 GLN 191 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1xzzA1 GLN 191 HE22 0.03 0.01 -0.07 -0.04 7.69 7.61 1xzzA1 PRO 192 HA 0.21 0.22 0.53 -0.51 4.44 4.88 1xzzA1 PRO 192 HB2 0.17 0.01 0.02 -0.04 2.28 2.43 1xzzA1 PRO 192 HB3 0.21 -0.00 0.02 -0.04 2.02 2.21 1xzzA1 PRO 192 HG2 0.12 0.04 0.07 -0.04 2.03 2.22 1xzzA1 PRO 192 HG3 0.15 0.03 0.02 -0.04 2.03 2.19 1xzzA1 PRO 192 HD2 0.08 0.02 0.08 -0.04 3.68 3.82 1xzzA1 PRO 192 HD3 0.10 0.12 0.16 -0.04 3.65 3.99 1xzzA1 LEU 193 H 0.20 0.49 0.31 -0.55 8.37 8.82 1xzzA1 LEU 193 HA 0.17 0.14 0.53 -0.75 4.35 4.43 1xzzA1 LEU 193 HB2 -0.16 0.07 0.14 -0.04 1.64 1.64 1xzzA1 LEU 193 HB3 -0.07 -0.09 0.09 -0.04 1.64 1.53 1xzzA1 LEU 193 HG -0.12 -0.01 -0.18 -0.04 1.64 1.28 1xzzA1 LEU 193 HD13 -0.07 0.03 -0.09 -0.04 0.93 0.75 1xzzA1 LEU 193 HD23 -1.23 -0.01 -0.11 -0.04 0.89 -0.50 1xzzA1 HIS 194 H 0.30 0.72 0.40 -0.55 8.41 9.28 1xzzA1 HIS 194 HA 0.19 0.08 0.86 -0.75 4.63 5.00 1xzzA1 HIS 194 HB2 0.11 0.20 -0.18 -0.04 3.26 3.36 1xzzA1 HIS 194 HB3 0.10 -0.05 -0.09 -0.04 3.20 3.12 1xzzA1 HIS 194 HD2 0.01 -0.09 -0.04 -0.04 6.97 6.81 1xzzA1 HIS 194 HE1 0.09 -0.09 -0.09 -0.04 7.75 7.61 1xzzA1 ALA 195 H -0.15 0.15 0.07 -0.55 8.40 7.94 1xzzA1 ALA 195 HA -0.06 0.16 0.72 -0.75 4.34 4.41 1xzzA1 ALA 195 HB3 -0.38 0.00 0.04 -0.04 1.41 1.03 1xzzA1 SER 196 H -0.25 0.57 0.14 -0.55 8.46 8.37 1xzzA1 SER 196 HA -0.42 0.09 0.54 -0.75 4.49 3.95 1xzzA1 SER 196 HB2 0.29 -0.10 0.11 -0.04 3.95 4.21 1xzzA1 SER 196 HB3 -0.08 0.05 0.01 -0.04 3.93 3.86 1xzzA1 SER 197 H 0.08 0.13 0.08 -0.55 8.46 8.20 1xzzA1 SER 197 HA -0.04 0.24 0.69 -0.75 4.49 4.63 1xzzA1 SER 197 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.87 1xzzA1 SER 197 HB3 -0.07 0.04 0.13 -0.04 3.93 3.98 1xzzA1 HIS 198 H 0.17 0.04 -0.21 -0.55 8.41 7.86 1xzzA1 HIS 198 HA 0.00 0.14 0.61 -0.75 4.63 4.64 1xzzA1 HIS 198 HB2 0.01 -0.08 0.13 -0.04 3.26 3.28 1xzzA1 HIS 198 HB3 0.01 0.08 -0.04 -0.04 3.20 3.21 1xzzA1 HIS 198 HD2 0.07 -0.13 0.01 -0.04 6.97 6.87 1xzzA1 HIS 198 HE1 0.02 0.05 -0.03 -0.04 7.75 7.75 1xzzA1 GLN 199 H -0.00 0.20 0.17 -0.55 8.47 8.28 1xzzA1 GLN 199 HA 0.02 0.18 0.60 -0.75 4.36 4.41 1xzzA1 GLN 199 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1xzzA1 GLN 199 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1xzzA1 GLN 199 HG2 0.01 0.37 -0.02 -0.04 2.40 2.71 1xzzA1 GLN 199 HG3 0.01 -0.16 0.13 -0.04 2.39 2.32 1xzzA1 GLN 199 HE21 -0.00 -0.07 0.00 -0.04 6.97 6.86 1xzzA1 GLN 199 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1xzzA1 LEU 200 H 0.02 0.55 0.21 -0.55 8.37 8.61 1xzzA1 LEU 200 HA 0.03 -0.01 0.50 -0.75 4.35 4.11 1xzzA1 LEU 200 HB2 0.01 0.03 0.00 -0.04 1.64 1.65 1xzzA1 LEU 200 HB3 0.01 -0.18 -0.05 -0.04 1.64 1.37 1xzzA1 LEU 200 HG 0.02 0.04 -0.20 -0.04 1.64 1.45 1xzzA1 LEU 200 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1xzzA1 LEU 200 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1xzzA1 VAL 201 H 0.02 0.06 0.17 -0.55 8.24 7.94 1xzzA1 VAL 201 HA 0.01 0.16 0.43 -0.75 4.13 3.98 1xzzA1 VAL 201 HB 0.01 -0.11 0.15 -0.04 2.12 2.12 1xzzA1 VAL 201 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1xzzA1 VAL 201 HG23 0.02 0.01 0.08 -0.04 0.95 1.01 1xzzA1 ASP 202 H 0.01 -0.03 -0.01 -0.55 8.40 7.82 1xzzA1 ASP 202 HA 0.00 0.08 0.38 -0.75 4.63 4.35 1xzzA1 ASP 202 HB2 0.00 0.02 -0.00 -0.04 2.71 2.69 1xzzA1 ASP 202 HB3 0.00 -0.01 0.08 -0.04 2.70 2.74 1xzzA1 ASN 203 H 0.01 -0.08 -0.43 -0.55 8.53 7.48 1xzzA1 ASN 203 HA 0.01 0.21 0.83 -0.75 4.76 5.06 1xzzA1 ASN 203 HB2 0.01 -0.10 -0.07 -0.04 2.88 2.68 1xzzA1 ASN 203 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.72 1xzzA1 ASN 203 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.91 1xzzA1 ASN 203 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 1xzzA1 PRO 204 HA 0.01 0.11 0.34 -0.51 4.44 4.38 1xzzA1 PRO 204 HB2 0.01 -0.08 0.24 -0.04 2.28 2.40 1xzzA1 PRO 204 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1xzzA1 PRO 204 HG2 0.02 -0.06 -0.16 -0.04 2.03 1.79 1xzzA1 PRO 204 HG3 0.02 0.07 0.01 -0.04 2.03 2.08 1xzzA1 PRO 204 HD2 0.01 0.05 0.13 -0.04 3.68 3.82 1xzzA1 PRO 204 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 1xzzA1 GLY 205 H 0.01 0.15 0.04 -0.55 8.43 8.08 1xzzA1 GLY 205 HA2 0.01 0.05 0.29 -0.51 4.01 3.86 1xzzA1 GLY 205 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 1xzzA1 CYS 206 H 0.01 0.28 -0.34 -0.55 8.50 7.90 1xzzA1 CYS 206 HA 0.02 0.27 0.88 -0.75 4.58 5.00 1xzzA1 CYS 206 HB2 0.01 -0.06 -0.11 -0.04 2.97 2.78 1xzzA1 CYS 206 HB3 0.02 0.04 -0.18 -0.04 2.97 2.81 1xzzA1 ASN 207 H 0.01 0.62 0.27 -0.55 8.53 8.89 1xzzA1 ASN 207 HA 0.02 0.22 0.89 -0.75 4.76 5.13 1xzzA1 ASN 207 HB2 -0.02 0.05 0.03 -0.04 2.88 2.91 1xzzA1 ASN 207 HB3 -0.01 0.13 -0.22 -0.04 2.79 2.64 1xzzA1 ASN 207 HD21 -0.01 -0.04 -0.17 -0.04 7.03 6.77 1xzzA1 ASN 207 HD22 -0.01 0.10 -0.11 -0.04 7.74 7.68 1xzzA1 GLU 208 H 0.05 0.56 0.16 -0.55 8.60 8.82 1xzzA1 GLU 208 HA 0.02 0.14 0.51 -0.75 4.29 4.21 1xzzA1 GLU 208 HB2 0.03 0.01 0.09 -0.04 2.09 2.18 1xzzA1 GLU 208 HB3 0.05 -0.11 0.12 -0.04 1.99 2.01 1xzzA1 GLU 208 HG2 0.02 0.02 -0.49 -0.04 2.34 1.84 1xzzA1 GLU 208 HG3 0.01 0.13 0.06 -0.04 2.34 2.50 1xzzA1 VAL 209 H 0.03 0.52 0.38 -0.55 8.24 8.61 1xzzA1 VAL 209 HA 0.06 0.25 0.98 -0.75 4.13 4.66 1xzzA1 VAL 209 HB 0.03 -0.00 0.04 -0.04 2.12 2.14 1xzzA1 VAL 209 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1xzzA1 VAL 209 HG23 0.12 -0.02 -0.23 -0.04 0.95 0.78 1xzzA1 ASN 210 H 0.12 0.43 0.28 -0.55 8.53 8.81 1xzzA1 ASN 210 HA 0.06 0.13 0.75 -0.75 4.76 4.95 1xzzA1 ASN 210 HB2 0.06 0.11 0.16 -0.04 2.88 3.17 1xzzA1 ASN 210 HB3 0.04 -0.07 -0.07 -0.04 2.79 2.65 1xzzA1 ASN 210 HD21 0.15 -0.05 -0.10 -0.04 7.03 6.98 1xzzA1 ASN 210 HD22 0.00 -0.11 -0.12 -0.04 7.74 7.47 1xzzA1 SER 211 H 0.07 0.55 0.24 -0.55 8.46 8.77 1xzzA1 SER 211 HA 0.14 0.34 0.86 -0.75 4.49 5.07 1xzzA1 SER 211 HB2 0.10 -0.00 -0.18 -0.04 3.95 3.83 1xzzA1 SER 211 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 1xzzA1 VAL 212 H 0.09 0.75 0.04 -0.55 8.24 8.57 1xzzA1 VAL 212 HA 0.01 0.04 0.49 -0.75 4.13 3.92 1xzzA1 VAL 212 HB -0.01 0.02 -0.15 -0.04 2.12 1.94 1xzzA1 VAL 212 HG13 -0.22 -0.00 -0.32 -0.04 0.97 0.38 1xzzA1 VAL 212 HG23 -0.05 0.05 -0.02 -0.04 0.95 0.89 1xzzA1 ASN 213 H -0.01 0.12 0.13 -0.55 8.53 8.22 1xzzA1 ASN 213 HA 0.02 0.04 0.47 -0.75 4.76 4.54 1xzzA1 ASN 213 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.95 1xzzA1 ASN 213 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.77 1xzzA1 ASN 213 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1xzzA1 ASN 213 HD22 0.00 -0.01 0.09 -0.04 7.74 7.78 1xzzA1 CYS 214 H 0.04 0.27 0.30 -0.55 8.50 8.56 1xzzA1 CYS 214 HA -0.04 0.08 0.56 -0.75 4.58 4.43 1xzzA1 CYS 214 HB2 0.01 -0.19 0.13 -0.04 2.97 2.87 1xzzA1 CYS 214 HB3 -0.31 0.13 -0.39 -0.04 2.97 2.37 1xzzA1 ASN 215 H 0.06 0.09 0.13 -0.55 8.53 8.27 1xzzA1 ASN 215 HA 0.18 0.29 0.96 -0.75 4.76 5.43 1xzzA1 ASN 215 HB2 0.08 -0.05 0.08 -0.04 2.88 2.94 1xzzA1 ASN 215 HB3 0.17 0.03 0.18 -0.04 2.79 3.14 1xzzA1 ASN 215 HD21 0.02 0.01 -0.07 -0.04 7.03 6.95 1xzzA1 ASN 215 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 1xzzA1 THR 216 H 0.08 0.00 -0.06 -0.55 8.28 7.75 1xzzA1 THR 216 HA -0.25 0.13 0.61 -0.75 4.39 4.13 1xzzA1 THR 216 HB -0.06 0.19 0.10 -0.04 4.32 4.52 1xzzA1 THR 216 HG23 -1.00 0.02 -0.09 -0.04 1.22 0.11 1xzzA1 SER 217 H -0.64 0.46 0.43 -0.55 8.46 8.16 1xzzA1 SER 217 HA -0.68 0.27 0.88 -0.75 4.49 4.22 1xzzA1 SER 217 HB2 -1.03 -0.10 0.04 -0.04 3.95 2.83 1xzzA1 SER 217 HB3 -2.46 0.07 0.02 -0.04 3.93 1.51 1xzzA1 TRP 218 H -0.05 0.50 0.28 -0.55 7.97 8.15 1xzzA1 TRP 218 HA -0.14 0.26 0.87 -0.75 4.62 4.85 1xzzA1 TRP 218 HB2 -0.08 0.00 0.02 -0.04 3.23 3.13 1xzzA1 TRP 218 HB3 -0.09 -0.02 -0.17 -0.04 3.23 2.91 1xzzA1 TRP 218 HD1 -0.07 0.04 -0.08 -0.04 7.22 7.06 1xzzA1 TRP 218 HE1 -0.04 0.41 -0.14 -0.04 10.20 10.39 1xzzA1 TRP 218 HE3 -0.13 -0.05 -0.45 -0.04 7.59 6.93 1xzzA1 TRP 218 HZ2 -0.08 -0.06 -0.54 -0.04 7.44 6.72 1xzzA1 TRP 218 HZ3 -0.13 0.06 -0.07 -0.04 7.13 6.95 1xzzA1 TRP 218 HH2 -0.12 0.00 -0.20 -0.04 7.19 6.83 1xzzA1 LYS 219 H 0.10 0.70 0.23 -0.55 8.42 8.90 1xzzA1 LYS 219 HA 0.11 0.31 0.75 -0.75 4.32 4.73 1xzzA1 LYS 219 HB2 0.08 -0.02 0.02 -0.04 1.87 1.91 1xzzA1 LYS 219 HB3 0.17 -0.10 0.13 -0.04 1.79 1.95 1xzzA1 LYS 219 HG2 0.12 -0.03 -0.33 -0.04 1.46 1.17 1xzzA1 LYS 219 HG3 0.09 0.24 -0.18 -0.04 1.46 1.57 1xzzA1 LYS 219 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.63 1xzzA1 LYS 219 HD3 0.04 -0.08 -0.07 -0.04 1.68 1.52 1xzzA1 LYS 219 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 1xzzA1 LYS 219 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 1xzzA1 ILE 220 H 0.13 0.58 0.17 -0.55 8.25 8.58 1xzzA1 ILE 220 HA 0.16 0.20 0.72 -0.75 4.18 4.50 1xzzA1 ILE 220 HB 0.10 -0.05 0.18 -0.04 1.89 2.08 1xzzA1 ILE 220 HG12 0.06 -0.03 -0.11 -0.04 1.49 1.37 1xzzA1 ILE 220 HG13 0.08 0.02 -0.15 -0.04 1.21 1.11 1xzzA1 ILE 220 HG23 0.10 -0.02 -0.22 -0.04 0.93 0.75 1xzzA1 ILE 220 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.82 1xzzA1 VAL 221 H 0.24 0.68 0.31 -0.55 8.24 8.93 1xzzA1 VAL 221 HA 0.17 0.09 0.88 -0.75 4.13 4.51 1xzzA1 VAL 221 HB 0.43 -0.06 0.13 -0.04 2.12 2.58 1xzzA1 VAL 221 HG13 0.26 0.04 -0.09 -0.04 0.97 1.13 1xzzA1 VAL 221 HG23 0.27 0.03 -0.18 -0.04 0.95 1.04 1xzzA1 LEU 222 H 0.13 0.14 0.12 -0.55 8.37 8.21 1xzzA1 LEU 222 HA 0.17 0.05 0.45 -0.75 4.35 4.27 1xzzA1 LEU 222 HB2 0.09 -0.03 0.07 -0.04 1.64 1.74 1xzzA1 LEU 222 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1xzzA1 LEU 222 HG 0.12 0.00 -0.07 -0.04 1.64 1.64 1xzzA1 LEU 222 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 1xzzA1 LEU 222 HD23 0.12 0.02 -0.15 -0.04 0.89 0.84 1xzzA1 PHE 223 H 0.25 0.53 0.47 -0.55 8.34 9.03 1xzzA1 PHE 223 HA 0.07 0.21 1.05 -0.75 4.62 5.20 1xzzA1 PHE 223 HB2 0.15 -0.02 -0.04 -0.04 3.15 3.20 1xzzA1 PHE 223 HB3 0.08 0.00 -0.03 -0.04 3.06 3.07 1xzzA1 PHE 223 HD2 0.15 0.01 -0.13 -0.04 7.28 7.28 1xzzA1 PHE 223 HE2 -0.15 -0.01 -0.04 -0.04 7.38 7.14 1xzzA1 PHE 223 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.14 1xzzA1 LEU 224 H 0.17 0.40 0.34 -0.55 8.37 8.74 1xzzA1 LEU 224 HA 0.02 0.08 0.71 -0.75 4.35 4.40 1xzzA1 LEU 224 HB2 0.13 0.05 -0.25 -0.04 1.64 1.53 1xzzA1 LEU 224 HB3 0.11 -0.01 0.08 -0.04 1.64 1.78 1xzzA1 LEU 224 HG 0.11 0.15 -0.02 -0.04 1.64 1.83 1xzzA1 LEU 224 HD13 -0.19 -0.02 0.09 -0.04 0.93 0.78 1xzzA1 LEU 224 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 1xzzA1 GLU 225 H 0.07 0.14 0.13 -0.55 8.60 8.40 1xzzA1 GLU 225 HA 0.04 0.04 0.53 -0.75 4.29 4.14 1xzzA1 GLU 225 HB2 -0.51 -0.00 0.08 -0.04 2.09 1.61 1xzzA1 GLU 225 HB3 -0.40 -0.01 0.08 -0.04 1.99 1.62 1xzzA1 GLU 225 HG2 0.08 0.05 0.05 -0.04 2.34 2.47 1xzzA1 GLU 225 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1xzzA1 HIS 226 H 0.12 0.09 0.10 -0.55 8.41 8.17 1xzzA1 HIS 226 HA -0.02 0.32 0.19 -0.75 4.63 4.37 1xzzA1 HIS 226 HB2 0.01 0.08 -0.01 -0.04 3.26 3.30 1xzzA1 HIS 226 HB3 0.03 -0.07 -0.22 -0.04 3.20 2.89 1xzzA1 HIS 226 HD2 0.02 0.07 -0.24 -0.04 6.97 6.77 1xzzA1 HIS 226 HE1 -0.24 0.04 0.04 -0.04 7.75 7.54 1xzzA1 HIS 227 H -1.36 -0.01 -0.21 -0.55 8.41 6.28 1xzzA1 HIS 227 HA -0.15 0.13 0.32 -0.75 4.63 4.17 1xzzA1 HIS 227 HB2 -0.27 0.01 0.06 -0.04 3.26 3.03 1xzzA1 HIS 227 HB3 -0.38 0.01 0.06 -0.04 3.20 2.85 1xzzA1 HIS 227 HD2 -0.86 0.02 -0.20 -0.04 6.97 5.89 1xzzA1 HIS 227 HE1 -0.22 0.00 -0.01 -0.04 7.75 7.48 1xzzA1 HIS 228 H -0.38 0.28 -0.63 -0.55 8.41 7.14 1xzzA1 HIS 228 HA -0.01 0.12 0.44 -0.75 4.63 4.43 1xzzA1 HIS 228 HB2 -0.11 0.14 0.03 -0.04 3.26 3.29 1xzzA1 HIS 228 HB3 -0.04 -0.02 0.04 -0.04 3.20 3.14 1xzzA1 HIS 228 HD2 -0.24 -0.12 0.07 -0.04 6.97 6.63 1xzzA1 HIS 228 HE1 0.09 -0.00 -0.04 -0.04 7.75 7.75