============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 20 1.040 7.864 -1.098 29.238 -99.200 -91.000 TRP6 20 1.020 6.416 0.440 30.301 -99.200 -91.000 HIS 22 0.900 13.694 4.344 22.551 -99.200 -91.000 TRP 47 1.040 15.087 12.162 17.384 -99.200 -91.000 TRP6 47 1.020 14.385 12.260 15.104 -99.200 -91.000 PHE 63 1.000 11.219 -0.032 32.491 -99.200 -91.000 HIS 74 0.900 19.067 3.963 9.830 -99.200 -91.000 HIS 76 0.900 20.258 7.928 7.323 -99.200 -91.000 HIS 79 0.900 17.881 5.266 13.396 -99.200 -91.000 HIS 94 0.900 25.721 -5.203 21.624 -99.200 -91.000 TYR 108 0.840 27.583 10.777 14.019 -99.200 -91.000 PHE 123 1.000 21.277 -8.238 25.038 -99.200 -91.000 PHE 131 1.000 17.114 -11.181 8.061 -99.200 -91.000 TYR 132 0.840 22.318 -5.992 5.536 -99.200 -91.000 HIS 137 0.900 16.097 4.878 6.416 -99.200 -91.000 TRP 145 1.040 12.060 -12.876 15.702 -99.200 -91.000 TRP6 145 1.020 9.841 -12.295 15.104 -99.200 -91.000 TYR 149 0.840 8.631 -10.982 25.030 -99.200 -91.000 TYR 173 0.840 21.565 1.467 -1.369 -99.200 -91.000 TRP 177 1.040 12.754 -0.090 1.953 -99.200 -91.000 TRP6 177 1.020 12.731 2.265 2.208 -99.200 -91.000 TYR 188 0.840 12.541 -12.246 11.766 -99.200 -91.000 HIS 198 0.900 10.749 8.450 12.120 -99.200 -91.000 HIS 209 0.900 1.896 2.142 4.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzfA1 THR 7 HA -0.00 -0.03 0.20 -0.75 4.39 3.80 2nzfA1 THR 7 HB -0.28 -0.10 0.17 -0.04 4.32 4.07 2nzfA1 THR 7 HG23 0.11 0.01 -0.03 -0.04 1.22 1.26 2nzfA1 VAL 8 H 0.03 0.12 0.10 -0.55 8.24 7.94 2nzfA1 VAL 8 HA 0.13 0.33 0.90 -0.75 4.13 4.74 2nzfA1 VAL 8 HB 0.04 -0.03 0.17 -0.04 2.12 2.26 2nzfA1 VAL 8 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.74 2nzfA1 VAL 8 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 2nzfA1 ILE 9 H 0.27 0.72 0.35 -0.55 8.25 9.03 2nzfA1 ILE 9 HA 0.07 0.11 0.87 -0.75 4.18 4.48 2nzfA1 ILE 9 HB 0.13 -0.00 0.19 -0.04 1.89 2.17 2nzfA1 ILE 9 HG12 0.03 -0.00 -0.02 -0.04 1.49 1.46 2nzfA1 ILE 9 HG13 0.07 0.02 -0.04 -0.04 1.21 1.23 2nzfA1 ILE 9 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2nzfA1 ILE 9 HD13 0.36 -0.03 -0.23 -0.04 0.88 0.94 2nzfA1 LYS 10 H 0.04 0.20 0.17 -0.55 8.42 8.27 2nzfA1 LYS 10 HA 0.05 0.20 1.00 -0.75 4.32 4.82 2nzfA1 LYS 10 HB2 0.03 0.04 0.09 -0.04 1.87 1.99 2nzfA1 LYS 10 HB3 0.03 -0.14 0.16 -0.04 1.79 1.80 2nzfA1 LYS 10 HG2 0.05 0.02 -0.02 -0.04 1.46 1.47 2nzfA1 LYS 10 HG3 0.05 0.00 -0.08 -0.04 1.46 1.38 2nzfA1 LYS 10 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 2nzfA1 LYS 10 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 2nzfA1 LYS 10 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2nzfA1 LYS 10 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2nzfA1 ASN 11 H 0.02 0.20 0.20 -0.55 8.53 8.40 2nzfA1 ASN 11 HA -0.01 0.31 0.71 -0.75 4.76 5.02 2nzfA1 ASN 11 HB2 -0.01 -0.14 0.24 -0.04 2.88 2.93 2nzfA1 ASN 11 HB3 -0.00 0.13 0.05 -0.04 2.79 2.93 2nzfA1 ASN 11 HD21 0.01 -0.03 0.07 -0.04 7.03 7.04 2nzfA1 ASN 11 HD22 0.00 0.13 0.07 -0.04 7.74 7.91 2nzfA1 GLU 12 H -0.01 0.12 0.15 -0.55 8.60 8.32 2nzfA1 GLU 12 HA -0.00 0.15 0.47 -0.75 4.29 4.15 2nzfA1 GLU 12 HB2 -0.00 -0.11 0.17 -0.04 2.09 2.11 2nzfA1 GLU 12 HB3 -0.00 0.07 0.07 -0.04 1.99 2.09 2nzfA1 GLU 12 HG2 -0.01 -0.04 0.11 -0.04 2.34 2.36 2nzfA1 GLU 12 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 2nzfA1 THR 13 H 0.00 -0.06 -0.03 -0.55 8.28 7.65 2nzfA1 THR 13 HA 0.00 0.24 0.31 -0.75 4.39 4.19 2nzfA1 THR 13 HB 0.01 -0.18 -0.04 -0.04 4.32 4.06 2nzfA1 THR 13 HG23 -0.00 0.04 0.03 -0.04 1.22 1.24 2nzfA1 GLY 14 H 0.01 0.02 -0.28 -0.55 8.43 7.63 2nzfA1 GLY 14 HA2 0.03 0.05 0.28 -0.51 4.01 3.86 2nzfA1 GLY 14 HA3 0.02 0.20 0.59 -0.51 4.01 4.31 2nzfA1 THR 15 H 0.02 -0.07 -0.39 -0.55 8.28 7.29 2nzfA1 THR 15 HA 0.03 0.17 0.61 -0.75 4.39 4.45 2nzfA1 THR 15 HB 0.02 0.06 0.08 -0.04 4.32 4.44 2nzfA1 THR 15 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 2nzfA1 ILE 16 H 0.04 -0.10 -0.03 -0.55 8.25 7.60 2nzfA1 ILE 16 HA 0.09 0.40 1.06 -0.75 4.18 4.97 2nzfA1 ILE 16 HB 0.03 -0.11 0.04 -0.04 1.89 1.80 2nzfA1 ILE 16 HG12 0.08 0.10 -0.07 -0.04 1.49 1.57 2nzfA1 ILE 16 HG13 0.05 -0.17 -0.31 -0.04 1.21 0.74 2nzfA1 ILE 16 HG23 0.05 0.03 -0.13 -0.04 0.93 0.84 2nzfA1 ILE 16 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 2nzfA1 SER 17 H 0.11 0.60 0.32 -0.55 8.46 8.94 2nzfA1 SER 17 HA 0.08 0.23 0.79 -0.75 4.49 4.83 2nzfA1 SER 17 HB2 0.07 -0.00 -0.08 -0.04 3.95 3.90 2nzfA1 SER 17 HB3 0.09 0.03 -0.05 -0.04 3.93 3.96 2nzfA1 ILE 18 H 0.15 0.73 0.26 -0.55 8.25 8.84 2nzfA1 ILE 18 HA 0.24 0.45 1.05 -0.75 4.18 5.16 2nzfA1 ILE 18 HB 0.48 -0.02 -0.04 -0.04 1.89 2.27 2nzfA1 ILE 18 HG12 0.06 0.10 0.06 -0.04 1.49 1.66 2nzfA1 ILE 18 HG13 0.29 -0.08 0.14 -0.04 1.21 1.51 2nzfA1 ILE 18 HG23 0.14 -0.04 -0.17 -0.04 0.93 0.81 2nzfA1 ILE 18 HD13 -0.44 -0.01 -0.09 -0.04 0.88 0.30 2nzfA1 SER 19 H 0.23 0.40 0.31 -0.55 8.46 8.85 2nzfA1 SER 19 HA 0.12 0.55 1.09 -0.75 4.49 5.49 2nzfA1 SER 19 HB2 -0.06 0.13 -0.08 -0.04 3.95 3.90 2nzfA1 SER 19 HB3 0.04 -0.04 -0.12 -0.04 3.93 3.77 2nzfA1 GLN 20 H -0.60 0.37 0.20 -0.55 8.47 7.90 2nzfA1 GLN 20 HA -1.31 0.05 0.65 -0.75 4.36 3.00 2nzfA1 GLN 20 HB2 -1.78 0.04 0.14 -0.04 2.15 0.52 2nzfA1 GLN 20 HB3 -0.65 0.00 0.06 -0.04 2.02 1.39 2nzfA1 GLN 20 HG2 -0.60 -0.11 -0.12 -0.04 2.40 1.52 2nzfA1 GLN 20 HG3 -1.71 0.03 0.04 -0.04 2.39 0.71 2nzfA1 GLN 20 HE21 0.08 -0.06 -0.03 -0.04 6.97 6.92 2nzfA1 GLN 20 HE22 -0.06 0.21 -0.11 -0.04 7.69 7.69 2nzfA1 LEU 21 H -0.42 0.70 0.54 -0.55 8.37 8.64 2nzfA1 LEU 21 HA -0.18 0.17 0.88 -0.75 4.35 4.46 2nzfA1 LEU 21 HB2 -0.19 0.01 0.01 -0.04 1.64 1.43 2nzfA1 LEU 21 HB3 -0.16 -0.04 -0.04 -0.04 1.64 1.36 2nzfA1 LEU 21 HG -0.10 0.01 -0.15 -0.04 1.64 1.35 2nzfA1 LEU 21 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2nzfA1 LEU 21 HD23 -0.08 0.03 -0.01 -0.04 0.89 0.78 2nzfA1 ASN 22 H -0.34 0.43 0.39 -0.55 8.53 8.47 2nzfA1 ASN 22 HA -0.14 0.16 0.25 -0.75 4.76 4.27 2nzfA1 ASN 22 HB2 -0.02 -0.07 0.25 -0.04 2.88 2.99 2nzfA1 ASN 22 HB3 -0.09 0.28 0.13 -0.04 2.79 3.06 2nzfA1 ASN 22 HD21 -0.97 -0.03 -0.08 -0.04 7.03 5.90 2nzfA1 ASN 22 HD22 -0.23 0.14 -0.17 -0.04 7.74 7.43 2nzfA1 LYS 23 H -0.02 0.18 0.14 -0.55 8.42 8.16 2nzfA1 LYS 23 HA 0.04 0.09 0.46 -0.75 4.32 4.16 2nzfA1 LYS 23 HB2 0.08 0.06 0.02 -0.04 1.87 1.99 2nzfA1 LYS 23 HB3 0.05 0.03 0.15 -0.04 1.79 1.98 2nzfA1 LYS 23 HG2 0.07 -0.01 0.16 -0.04 1.46 1.64 2nzfA1 LYS 23 HG3 0.11 -0.11 0.07 -0.04 1.46 1.49 2nzfA1 LYS 23 HD2 0.06 0.02 0.05 -0.04 1.69 1.78 2nzfA1 LYS 23 HD3 0.12 0.02 0.04 -0.04 1.68 1.81 2nzfA1 LYS 23 HE2 0.12 -0.01 -0.01 -0.04 2.99 3.05 2nzfA1 LYS 23 HE3 0.09 0.03 -0.04 -0.04 2.99 3.03 2nzfA1 ASN 24 H -0.08 -0.04 -0.36 -0.55 8.53 7.50 2nzfA1 ASN 24 HA 0.11 0.30 0.89 -0.75 4.76 5.30 2nzfA1 ASN 24 HB2 0.04 -0.08 0.03 -0.04 2.88 2.83 2nzfA1 ASN 24 HB3 -0.01 0.03 0.19 -0.04 2.79 2.96 2nzfA1 ASN 24 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.00 2nzfA1 ASN 24 HD22 0.11 -0.08 0.02 -0.04 7.74 7.75 2nzfA1 VAL 25 H -0.13 0.33 0.01 -0.55 8.24 7.91 2nzfA1 VAL 25 HA -0.03 0.31 1.14 -0.75 4.13 4.80 2nzfA1 VAL 25 HB -0.31 -0.10 0.08 -0.04 2.12 1.74 2nzfA1 VAL 25 HG13 -0.15 0.01 -0.10 -0.04 0.97 0.70 2nzfA1 VAL 25 HG23 -0.65 -0.02 -0.19 -0.04 0.95 0.05 2nzfA1 TRP 26 H 0.24 0.64 0.43 -0.55 7.97 8.73 2nzfA1 TRP 26 HA -0.03 0.18 1.04 -0.75 4.62 5.07 2nzfA1 TRP 26 HB2 0.02 -0.06 -0.02 -0.04 3.23 3.12 2nzfA1 TRP 26 HB3 0.07 0.05 -0.12 -0.04 3.23 3.20 2nzfA1 TRP 26 HD1 -0.12 -0.12 -0.55 -0.04 7.22 6.38 2nzfA1 TRP 26 HE1 0.17 0.15 -0.11 -0.04 10.20 10.37 2nzfA1 TRP 26 HE3 0.10 -0.08 -0.50 -0.04 7.59 7.07 2nzfA1 TRP 26 HZ2 0.14 0.02 -0.04 -0.04 7.44 7.52 2nzfA1 TRP 26 HZ3 0.03 0.08 -0.02 -0.04 7.13 7.18 2nzfA1 TRP 26 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 2nzfA1 VAL 27 H 0.16 0.75 0.37 -0.55 8.24 8.97 2nzfA1 VAL 27 HA 0.02 0.23 1.09 -0.75 4.13 4.71 2nzfA1 VAL 27 HB 0.04 -0.06 0.18 -0.04 2.12 2.23 2nzfA1 VAL 27 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 2nzfA1 VAL 27 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 2nzfA1 HIS 28 H -0.09 0.39 0.07 -0.55 8.41 8.24 2nzfA1 HIS 28 HA 0.09 0.38 1.23 -0.75 4.63 5.58 2nzfA1 HIS 28 HB2 0.04 -0.02 0.01 -0.04 3.26 3.25 2nzfA1 HIS 28 HB3 0.05 -0.05 -0.12 -0.04 3.20 3.03 2nzfA1 HIS 28 HD2 -0.02 0.03 -0.52 -0.04 6.97 6.41 2nzfA1 HIS 28 HE1 -0.11 0.21 -0.29 -0.04 7.75 7.52 2nzfA1 THR 29 H 0.17 0.54 0.32 -0.55 8.28 8.76 2nzfA1 THR 29 HA 0.07 0.56 1.05 -0.75 4.39 5.32 2nzfA1 THR 29 HB 0.10 -0.05 0.04 -0.04 4.32 4.37 2nzfA1 THR 29 HG23 0.11 -0.02 -0.21 -0.04 1.22 1.07 2nzfA1 GLU 30 H 0.22 0.46 0.34 -0.55 8.60 9.08 2nzfA1 GLU 30 HA 0.18 0.42 1.14 -0.75 4.29 5.27 2nzfA1 GLU 30 HB2 0.45 -0.08 0.04 -0.04 2.09 2.47 2nzfA1 GLU 30 HB3 0.28 0.04 0.02 -0.04 1.99 2.29 2nzfA1 GLU 30 HG2 0.15 -0.11 -0.10 -0.04 2.34 2.24 2nzfA1 GLU 30 HG3 0.14 0.03 -0.10 -0.04 2.34 2.38 2nzfA1 LEU 31 H 0.12 0.45 0.27 -0.55 8.37 8.66 2nzfA1 LEU 31 HA 0.14 0.10 0.48 -0.75 4.35 4.32 2nzfA1 LEU 31 HB2 -0.01 -0.06 0.05 -0.04 1.64 1.57 2nzfA1 LEU 31 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.55 2nzfA1 LEU 31 HG 0.08 0.03 0.05 -0.04 1.64 1.76 2nzfA1 LEU 31 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2nzfA1 LEU 31 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 2nzfA1 GLY 32 H -0.34 0.38 -0.19 -0.55 8.43 7.74 2nzfA1 GLY 32 HA2 -1.00 0.09 0.64 -0.51 4.01 3.23 2nzfA1 GLY 32 HA3 -2.62 0.06 0.21 -0.51 4.01 1.14 2nzfA1 VAL 39 HA 0.08 0.01 0.30 -0.75 4.13 3.77 2nzfA1 VAL 39 HB 0.32 0.03 0.03 -0.04 2.12 2.47 2nzfA1 VAL 39 HG13 -0.00 -0.00 0.05 -0.04 0.97 0.97 2nzfA1 VAL 39 HG23 -0.17 -0.05 0.13 -0.04 0.95 0.82 2nzfA1 PRO 40 HA 0.36 0.22 0.58 -0.51 4.44 5.09 2nzfA1 PRO 40 HB2 0.18 0.02 -0.06 -0.04 2.28 2.38 2nzfA1 PRO 40 HB3 0.15 0.03 -0.01 -0.04 2.02 2.15 2nzfA1 PRO 40 HG2 0.20 -0.11 0.05 -0.04 2.03 2.13 2nzfA1 PRO 40 HG3 0.12 0.03 0.03 -0.04 2.03 2.17 2nzfA1 PRO 40 HD2 0.14 0.03 0.18 -0.04 3.68 3.99 2nzfA1 PRO 40 HD3 0.11 0.14 0.16 -0.04 3.65 4.02 2nzfA1 SER 41 H 0.31 0.39 0.34 -0.55 8.46 8.95 2nzfA1 SER 41 HA -0.21 0.23 0.98 -0.75 4.49 4.73 2nzfA1 SER 41 HB2 -0.48 -0.02 -0.05 -0.04 3.95 3.36 2nzfA1 SER 41 HB3 -0.09 -0.04 0.20 -0.04 3.93 3.96 2nzfA1 ASN 42 H -0.25 0.80 0.37 -0.55 8.53 8.90 2nzfA1 ASN 42 HA -0.16 0.34 1.27 -0.75 4.76 5.45 2nzfA1 ASN 42 HB2 -0.13 0.06 -0.08 -0.04 2.88 2.70 2nzfA1 ASN 42 HB3 -0.13 -0.02 0.08 -0.04 2.79 2.68 2nzfA1 ASN 42 HD21 0.01 0.49 -0.25 -0.04 7.03 7.24 2nzfA1 ASN 42 HD22 -0.03 0.47 -0.27 -0.04 7.74 7.86 2nzfA1 GLY 43 H -0.52 0.63 0.50 -0.55 8.43 8.50 2nzfA1 GLY 43 HA2 -0.24 -0.05 0.52 -0.51 4.01 3.72 2nzfA1 GLY 43 HA3 -0.62 0.24 0.56 -0.51 4.01 3.67 2nzfA1 LEU 44 H -0.07 0.41 0.45 -0.55 8.37 8.61 2nzfA1 LEU 44 HA -0.01 0.30 1.24 -0.75 4.35 5.12 2nzfA1 LEU 44 HB2 -0.03 -0.14 0.16 -0.04 1.64 1.59 2nzfA1 LEU 44 HB3 -0.03 0.05 0.01 -0.04 1.64 1.64 2nzfA1 LEU 44 HG -0.05 -0.06 -0.10 -0.04 1.64 1.39 2nzfA1 LEU 44 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 2nzfA1 LEU 44 HD23 -0.05 0.05 -0.08 -0.04 0.89 0.78 2nzfA1 VAL 45 H 0.11 0.68 0.30 -0.55 8.24 8.78 2nzfA1 VAL 45 HA -0.02 0.19 0.83 -0.75 4.13 4.37 2nzfA1 VAL 45 HB -0.03 -0.05 0.05 -0.04 2.12 2.04 2nzfA1 VAL 45 HG13 -0.29 0.00 -0.19 -0.04 0.97 0.45 2nzfA1 VAL 45 HG23 0.11 0.00 -0.21 -0.04 0.95 0.81 2nzfA1 LEU 46 H -0.13 0.76 0.28 -0.55 8.37 8.73 2nzfA1 LEU 46 HA -0.10 0.25 0.97 -0.75 4.35 4.71 2nzfA1 LEU 46 HB2 -0.15 -0.11 0.18 -0.04 1.64 1.52 2nzfA1 LEU 46 HB3 -0.07 0.02 -0.02 -0.04 1.64 1.54 2nzfA1 LEU 46 HG -0.08 0.02 -0.19 -0.04 1.64 1.35 2nzfA1 LEU 46 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 2nzfA1 LEU 46 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.64 2nzfA1 ASN 47 H -0.13 0.81 0.29 -0.55 8.53 8.95 2nzfA1 ASN 47 HA -0.26 0.07 0.75 -0.75 4.76 4.57 2nzfA1 ASN 47 HB2 -0.49 -0.01 0.03 -0.04 2.88 2.36 2nzfA1 ASN 47 HB3 -0.08 -0.05 0.22 -0.04 2.79 2.85 2nzfA1 ASN 47 HD21 0.23 0.09 -0.02 -0.04 7.03 7.29 2nzfA1 ASN 47 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 2nzfA1 THR 48 H -0.07 0.52 0.24 -0.55 8.28 8.42 2nzfA1 THR 48 HA 0.02 0.15 0.92 -0.75 4.39 4.74 2nzfA1 THR 48 HB 0.08 0.07 0.24 -0.04 4.32 4.66 2nzfA1 THR 48 HG23 0.02 0.04 -0.18 -0.04 1.22 1.05 2nzfA1 SER 49 H 0.04 -0.03 0.26 -0.55 8.46 8.18 2nzfA1 SER 49 HA 0.03 0.22 0.53 -0.75 4.49 4.52 2nzfA1 SER 49 HB2 0.03 0.09 0.16 -0.04 3.95 4.18 2nzfA1 SER 49 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 2nzfA1 LYS 50 H 0.04 -0.04 -0.43 -0.55 8.42 7.44 2nzfA1 LYS 50 HA 0.03 0.27 0.84 -0.75 4.32 4.71 2nzfA1 LYS 50 HB2 0.09 -0.07 -0.05 -0.04 1.87 1.80 2nzfA1 LYS 50 HB3 0.06 0.07 0.13 -0.04 1.79 2.01 2nzfA1 LYS 50 HG2 0.05 -0.23 -0.03 -0.04 1.46 1.21 2nzfA1 LYS 50 HG3 0.04 0.02 0.03 -0.04 1.46 1.51 2nzfA1 LYS 50 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 2nzfA1 LYS 50 HD3 0.03 0.29 -0.32 -0.04 1.68 1.64 2nzfA1 LYS 50 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 2nzfA1 LYS 50 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 2nzfA1 GLY 51 H 0.01 0.25 -0.18 -0.55 8.43 7.95 2nzfA1 GLY 51 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2nzfA1 GLY 51 HA3 -0.01 0.19 0.65 -0.51 4.01 4.33 2nzfA1 LEU 52 H -0.06 0.70 0.18 -0.55 8.37 8.65 2nzfA1 LEU 52 HA -0.16 0.33 0.91 -0.75 4.35 4.68 2nzfA1 LEU 52 HB2 -0.08 -0.10 -0.09 -0.04 1.64 1.32 2nzfA1 LEU 52 HB3 -0.15 -0.01 -0.07 -0.04 1.64 1.37 2nzfA1 LEU 52 HG -0.07 -0.05 -0.31 -0.04 1.64 1.17 2nzfA1 LEU 52 HD13 0.03 0.01 -0.36 -0.04 0.93 0.57 2nzfA1 LEU 52 HD23 -0.39 0.02 -0.14 -0.04 0.89 0.33 2nzfA1 VAL 53 H -0.19 0.59 0.34 -0.55 8.24 8.44 2nzfA1 VAL 53 HA -0.23 0.21 0.86 -0.75 4.13 4.21 2nzfA1 VAL 53 HB -0.34 -0.03 0.05 -0.04 2.12 1.77 2nzfA1 VAL 53 HG13 -0.53 -0.02 -0.31 -0.04 0.97 0.06 2nzfA1 VAL 53 HG23 -0.86 0.01 -0.19 -0.04 0.95 -0.14 2nzfA1 LEU 54 H -0.11 0.66 0.29 -0.55 8.37 8.66 2nzfA1 LEU 54 HA -0.03 0.33 1.04 -0.75 4.35 4.94 2nzfA1 LEU 54 HB2 -0.06 -0.05 0.13 -0.04 1.64 1.62 2nzfA1 LEU 54 HB3 0.00 0.14 -0.32 -0.04 1.64 1.42 2nzfA1 LEU 54 HG -0.16 0.18 -0.03 -0.04 1.64 1.58 2nzfA1 LEU 54 HD13 -0.10 0.00 -0.11 -0.04 0.93 0.68 2nzfA1 LEU 54 HD23 -0.11 -0.04 -0.11 -0.04 0.89 0.58 2nzfA1 VAL 55 H 0.01 0.43 0.20 -0.55 8.24 8.32 2nzfA1 VAL 55 HA 0.01 0.01 0.96 -0.75 4.13 4.36 2nzfA1 VAL 55 HB -0.02 -0.12 0.28 -0.04 2.12 2.23 2nzfA1 VAL 55 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 2nzfA1 VAL 55 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.82 2nzfA1 ASP 56 H 0.02 0.53 0.16 -0.55 8.40 8.56 2nzfA1 ASP 56 HA -0.03 -0.09 0.42 -0.75 4.63 4.17 2nzfA1 ASP 56 HB2 -0.08 0.21 0.29 -0.04 2.71 3.09 2nzfA1 ASP 56 HB3 -0.18 0.17 0.11 -0.04 2.70 2.76 2nzfA1 SER 57 H -0.06 0.08 -0.03 -0.55 8.46 7.90 2nzfA1 SER 57 HA -0.10 0.20 0.68 -0.75 4.49 4.51 2nzfA1 SER 57 HB2 -0.07 -0.21 0.16 -0.04 3.95 3.80 2nzfA1 SER 57 HB3 -0.07 0.04 0.00 -0.04 3.93 3.87 2nzfA1 SER 58 H -0.06 0.03 0.04 -0.55 8.46 7.92 2nzfA1 SER 58 HA -0.16 0.42 0.93 -0.75 4.49 4.93 2nzfA1 SER 58 HB2 0.00 0.11 -0.36 -0.04 3.95 3.66 2nzfA1 SER 58 HB3 0.06 -0.13 -0.32 -0.04 3.93 3.49 2nzfA1 TRP 59 H 0.24 0.17 0.07 -0.55 7.97 7.90 2nzfA1 TRP 59 HA -0.02 0.19 0.28 -0.75 4.62 4.32 2nzfA1 TRP 59 HB2 0.02 -0.09 0.01 -0.04 3.23 3.12 2nzfA1 TRP 59 HB3 0.03 -0.01 0.02 -0.04 3.23 3.23 2nzfA1 TRP 59 HD1 0.02 -0.10 -0.04 -0.04 7.22 7.06 2nzfA1 TRP 59 HE1 0.05 0.30 -0.24 -0.04 10.20 10.27 2nzfA1 TRP 59 HE3 0.06 -0.08 0.04 -0.04 7.59 7.56 2nzfA1 TRP 59 HZ2 0.15 0.34 -0.08 -0.04 7.44 7.81 2nzfA1 TRP 59 HZ3 0.10 -0.06 0.02 -0.04 7.13 7.15 2nzfA1 TRP 59 HH2 0.17 0.01 -0.04 -0.04 7.19 7.29 2nzfA1 ASP 60 H 0.20 0.03 -0.32 -0.55 8.40 7.76 2nzfA1 ASP 60 HA 0.12 0.23 0.35 -0.75 4.63 4.57 2nzfA1 ASP 60 HB2 0.10 -0.04 0.15 -0.04 2.71 2.88 2nzfA1 ASP 60 HB3 0.15 0.21 -0.19 -0.04 2.70 2.83 2nzfA1 ASP 61 H 0.07 0.30 0.10 -0.55 8.40 8.33 2nzfA1 ASP 61 HA 0.03 0.04 0.48 -0.75 4.63 4.43 2nzfA1 ASP 61 HB2 0.05 0.04 0.19 -0.04 2.71 2.95 2nzfA1 ASP 61 HB3 0.03 0.07 0.03 -0.04 2.70 2.80 2nzfA1 LYS 62 H 0.05 0.12 -0.14 -0.55 8.42 7.89 2nzfA1 LYS 62 HA 0.02 0.13 0.24 -0.75 4.32 3.96 2nzfA1 LYS 62 HB2 0.02 0.04 0.08 -0.04 1.87 1.98 2nzfA1 LYS 62 HB3 0.03 -0.01 0.04 -0.04 1.79 1.81 2nzfA1 LYS 62 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 2nzfA1 LYS 62 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 2nzfA1 LYS 62 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 2nzfA1 LYS 62 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2nzfA1 LYS 62 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2nzfA1 LYS 62 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 2nzfA1 LEU 63 H 0.07 0.06 -0.25 -0.55 8.37 7.70 2nzfA1 LEU 63 HA 0.04 0.12 0.40 -0.75 4.35 4.15 2nzfA1 LEU 63 HB2 0.16 -0.13 -0.01 -0.04 1.64 1.62 2nzfA1 LEU 63 HB3 0.14 0.07 -0.06 -0.04 1.64 1.74 2nzfA1 LEU 63 HG 0.05 -0.07 -0.05 -0.04 1.64 1.53 2nzfA1 LEU 63 HD13 0.14 0.03 -0.01 -0.04 0.93 1.05 2nzfA1 LEU 63 HD23 0.06 0.03 -0.04 -0.04 0.89 0.89 2nzfA1 THR 64 H 0.04 0.38 -0.27 -0.55 8.28 7.89 2nzfA1 THR 64 HA -0.03 0.05 0.60 -0.75 4.39 4.25 2nzfA1 THR 64 HB 0.01 0.07 0.19 -0.04 4.32 4.54 2nzfA1 THR 64 HG23 -0.03 0.03 -0.12 -0.04 1.22 1.06 2nzfA1 LYS 65 H 0.01 0.71 -0.01 -0.55 8.42 8.57 2nzfA1 LYS 65 HA -0.02 0.05 0.44 -0.75 4.32 4.04 2nzfA1 LYS 65 HB2 0.00 0.12 0.15 -0.04 1.87 2.11 2nzfA1 LYS 65 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 2nzfA1 LYS 65 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 2nzfA1 LYS 65 HG3 0.01 0.08 0.08 -0.04 1.46 1.59 2nzfA1 LYS 65 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 2nzfA1 LYS 65 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 2nzfA1 LYS 65 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 2nzfA1 LYS 65 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2nzfA1 GLU 66 H 0.00 0.40 -0.17 -0.55 8.60 8.28 2nzfA1 GLU 66 HA -0.01 0.04 0.38 -0.75 4.29 3.95 2nzfA1 GLU 66 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 2nzfA1 GLU 66 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 2nzfA1 GLU 66 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 2nzfA1 GLU 66 HG3 0.01 0.23 0.14 -0.04 2.34 2.67 2nzfA1 LEU 67 H -0.02 0.61 -0.15 -0.55 8.37 8.26 2nzfA1 LEU 67 HA -0.05 0.01 0.50 -0.75 4.35 4.05 2nzfA1 LEU 67 HB2 -0.08 0.03 0.07 -0.04 1.64 1.62 2nzfA1 LEU 67 HB3 -0.10 0.07 0.15 -0.04 1.64 1.72 2nzfA1 LEU 67 HG -0.24 -0.01 -0.32 -0.04 1.64 1.02 2nzfA1 LEU 67 HD13 -0.23 -0.01 -0.09 -0.04 0.93 0.56 2nzfA1 LEU 67 HD23 -0.57 0.00 -0.14 -0.04 0.89 0.14 2nzfA1 ILE 68 H -0.06 0.65 -0.10 -0.55 8.25 8.19 2nzfA1 ILE 68 HA -0.06 -0.01 0.39 -0.75 4.18 3.74 2nzfA1 ILE 68 HB -0.04 0.11 0.17 -0.04 1.89 2.09 2nzfA1 ILE 68 HG12 -0.06 -0.04 -0.03 -0.04 1.49 1.32 2nzfA1 ILE 68 HG13 -0.07 0.03 0.04 -0.04 1.21 1.16 2nzfA1 ILE 68 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.76 2nzfA1 ILE 68 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 2nzfA1 GLU 69 H -0.03 0.54 -0.23 -0.55 8.60 8.34 2nzfA1 GLU 69 HA -0.03 0.02 0.27 -0.75 4.29 3.80 2nzfA1 GLU 69 HB2 -0.02 0.06 0.16 -0.04 2.09 2.24 2nzfA1 GLU 69 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 2nzfA1 GLU 69 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 2nzfA1 GLU 69 HG3 -0.02 0.06 0.08 -0.04 2.34 2.41 2nzfA1 MET 70 H -0.04 0.63 -0.05 -0.55 8.47 8.47 2nzfA1 MET 70 HA -0.06 0.01 0.47 -0.75 4.52 4.19 2nzfA1 MET 70 HB2 -0.04 -0.09 0.09 -0.04 2.15 2.08 2nzfA1 MET 70 HB3 -0.04 0.08 0.14 -0.04 2.03 2.17 2nzfA1 MET 70 HG2 -0.09 0.03 -0.43 -0.04 2.63 2.10 2nzfA1 MET 70 HG3 -0.08 -0.02 -0.05 -0.04 2.56 2.37 2nzfA1 MET 70 HE3 -0.00 -0.03 -0.08 -0.04 2.10 1.94 2nzfA1 VAL 71 H -0.04 0.53 -0.24 -0.55 8.24 7.94 2nzfA1 VAL 71 HA -0.04 0.07 0.57 -0.75 4.13 3.98 2nzfA1 VAL 71 HB 0.21 -0.04 -0.03 -0.04 2.12 2.22 2nzfA1 VAL 71 HG13 0.01 0.01 -0.10 -0.04 0.97 0.86 2nzfA1 VAL 71 HG23 -0.04 0.04 -0.06 -0.04 0.95 0.84 2nzfA1 GLU 72 H -0.02 0.75 0.02 -0.55 8.60 8.81 2nzfA1 GLU 72 HA 0.02 0.21 0.61 -0.75 4.29 4.38 2nzfA1 GLU 72 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 2nzfA1 GLU 72 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 2nzfA1 GLU 72 HG2 -0.01 0.12 0.31 -0.04 2.34 2.72 2nzfA1 GLU 72 HG3 -0.02 0.01 0.13 -0.04 2.34 2.41 2nzfA1 LYS 73 H -0.05 0.52 -0.17 -0.55 8.42 8.17 2nzfA1 LYS 73 HA -0.05 0.03 0.41 -0.75 4.32 3.96 2nzfA1 LYS 73 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 2nzfA1 LYS 73 HB3 -0.08 0.06 0.14 -0.04 1.79 1.87 2nzfA1 LYS 73 HG2 -0.07 0.02 -0.13 -0.04 1.46 1.23 2nzfA1 LYS 73 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 2nzfA1 LYS 73 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2nzfA1 LYS 73 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2nzfA1 LYS 73 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2nzfA1 LYS 73 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.90 2nzfA1 LYS 74 H -0.18 0.42 -0.12 -0.55 8.42 7.99 2nzfA1 LYS 74 HA -0.28 0.02 0.33 -0.75 4.32 3.63 2nzfA1 LYS 74 HB2 -0.39 0.01 0.11 -0.04 1.87 1.56 2nzfA1 LYS 74 HB3 -0.83 -0.02 0.12 -0.04 1.79 1.02 2nzfA1 LYS 74 HG2 -0.93 0.04 -0.17 -0.04 1.46 0.35 2nzfA1 LYS 74 HG3 -0.45 -0.04 0.03 -0.04 1.46 0.96 2nzfA1 LYS 74 HD2 -0.64 -0.02 -0.04 -0.04 1.69 0.95 2nzfA1 LYS 74 HD3 -1.81 -0.02 -0.08 -0.04 1.68 -0.27 2nzfA1 LYS 74 HE2 -0.59 -0.01 -0.05 -0.04 2.99 2.30 2nzfA1 LYS 74 HE3 -0.59 0.01 -0.06 -0.04 2.99 2.31 2nzfA1 PHE 75 H -0.10 0.62 -0.16 -0.55 8.34 8.15 2nzfA1 PHE 75 HA -0.11 0.13 0.47 -0.75 4.62 4.35 2nzfA1 PHE 75 HB2 -0.13 0.08 -0.03 -0.04 3.15 3.03 2nzfA1 PHE 75 HB3 -0.10 -0.06 -0.01 -0.04 3.06 2.85 2nzfA1 PHE 75 HD2 -0.20 0.10 -0.01 -0.04 7.28 7.13 2nzfA1 PHE 75 HE2 -0.48 -0.01 -0.09 -0.04 7.38 6.76 2nzfA1 PHE 75 HZ -2.78 -0.02 -0.13 -0.04 7.32 4.35 2nzfA1 GLN 76 H -0.02 0.35 -0.33 -0.55 8.47 7.92 2nzfA1 GLN 76 HA -0.01 0.09 0.34 -0.75 4.36 4.03 2nzfA1 GLN 76 HB2 0.01 0.10 -0.35 -0.04 2.15 1.87 2nzfA1 GLN 76 HB3 0.00 -0.10 0.19 -0.04 2.02 2.07 2nzfA1 GLN 76 HG2 -0.05 0.22 -0.13 -0.04 2.40 2.41 2nzfA1 GLN 76 HG3 -0.02 -0.09 -0.04 -0.04 2.39 2.20 2nzfA1 GLN 76 HE21 -0.03 -0.16 0.03 -0.04 6.97 6.77 2nzfA1 GLN 76 HE22 -0.05 0.51 0.16 -0.04 7.69 8.27 2nzfA1 LYS 77 H 0.03 0.45 0.11 -0.55 8.42 8.46 2nzfA1 LYS 77 HA 0.01 0.12 0.67 -0.75 4.32 4.36 2nzfA1 LYS 77 HB2 0.00 -0.09 -0.30 -0.04 1.87 1.44 2nzfA1 LYS 77 HB3 0.00 -0.09 -0.00 -0.04 1.79 1.66 2nzfA1 LYS 77 HG2 0.03 0.18 -0.27 -0.04 1.46 1.36 2nzfA1 LYS 77 HG3 0.07 0.19 -0.48 -0.04 1.46 1.19 2nzfA1 LYS 77 HD2 -0.02 -0.10 -0.17 -0.04 1.69 1.36 2nzfA1 LYS 77 HD3 -0.00 -0.12 -0.12 -0.04 1.68 1.40 2nzfA1 LYS 77 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.89 2nzfA1 LYS 77 HE3 0.05 0.14 -0.07 -0.04 2.99 3.07 2nzfA1 ARG 78 H -0.00 0.17 0.13 -0.55 8.46 8.21 2nzfA1 ARG 78 HA -0.01 0.12 0.65 -0.75 4.34 4.34 2nzfA1 ARG 78 HB2 -0.01 0.00 -0.02 -0.04 1.90 1.84 2nzfA1 ARG 78 HB3 -0.01 0.13 0.02 -0.04 1.80 1.90 2nzfA1 ARG 78 HG2 0.00 -0.01 0.02 -0.04 1.67 1.63 2nzfA1 ARG 78 HG3 -0.00 0.05 -0.00 -0.04 1.67 1.67 2nzfA1 ARG 78 HD2 -0.00 -0.07 -0.34 -0.04 3.22 2.77 2nzfA1 ARG 78 HD3 -0.00 0.02 -0.08 -0.04 3.22 3.11 2nzfA1 VAL 79 H -0.03 0.15 0.15 -0.55 8.24 7.96 2nzfA1 VAL 79 HA -0.07 0.14 0.79 -0.75 4.13 4.24 2nzfA1 VAL 79 HB -0.04 -0.00 0.09 -0.04 2.12 2.13 2nzfA1 VAL 79 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 2nzfA1 VAL 79 HG23 -0.06 -0.00 -0.00 -0.04 0.95 0.84 2nzfA1 THR 80 H -0.06 0.61 0.33 -0.55 8.28 8.61 2nzfA1 THR 80 HA -0.01 0.25 0.87 -0.75 4.39 4.75 2nzfA1 THR 80 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 2nzfA1 THR 80 HG23 0.01 0.09 -0.05 -0.04 1.22 1.22 2nzfA1 ASP 81 H -0.07 0.24 0.24 -0.55 8.40 8.26 2nzfA1 ASP 81 HA 0.03 0.24 0.90 -0.75 4.63 5.05 2nzfA1 ASP 81 HB2 -0.33 -0.05 0.01 -0.04 2.71 2.30 2nzfA1 ASP 81 HB3 0.06 0.00 -0.10 -0.04 2.70 2.62 2nzfA1 VAL 82 H 0.04 0.87 0.38 -0.55 8.24 8.99 2nzfA1 VAL 82 HA -0.03 0.26 0.84 -0.75 4.13 4.45 2nzfA1 VAL 82 HB -0.02 -0.03 -0.04 -0.04 2.12 1.99 2nzfA1 VAL 82 HG13 -0.01 -0.01 -0.32 -0.04 0.97 0.58 2nzfA1 VAL 82 HG23 -0.05 -0.01 -0.25 -0.04 0.95 0.60 2nzfA1 ILE 83 H 0.02 0.81 0.37 -0.55 8.25 8.90 2nzfA1 ILE 83 HA 0.13 0.16 0.96 -0.75 4.18 4.67 2nzfA1 ILE 83 HB 0.04 -0.04 0.16 -0.04 1.89 2.01 2nzfA1 ILE 83 HG12 0.07 -0.01 -0.13 -0.04 1.49 1.38 2nzfA1 ILE 83 HG13 0.02 -0.03 -0.29 -0.04 1.21 0.88 2nzfA1 ILE 83 HG23 0.07 -0.01 -0.30 -0.04 0.93 0.66 2nzfA1 ILE 83 HD13 0.07 0.01 -0.18 -0.04 0.88 0.73 2nzfA1 ILE 84 H 0.06 0.84 0.24 -0.55 8.25 8.83 2nzfA1 ILE 84 HA 0.01 0.05 0.76 -0.75 4.18 4.25 2nzfA1 ILE 84 HB -0.00 -0.05 0.06 -0.04 1.89 1.86 2nzfA1 ILE 84 HG12 0.01 0.06 -0.13 -0.04 1.49 1.40 2nzfA1 ILE 84 HG13 -0.02 -0.01 -0.14 -0.04 1.21 1.00 2nzfA1 ILE 84 HG23 -0.04 0.00 -0.21 -0.04 0.93 0.64 2nzfA1 ILE 84 HD13 -0.03 0.03 -0.16 -0.04 0.88 0.67 2nzfA1 THR 85 H 0.08 0.16 0.17 -0.55 8.28 8.14 2nzfA1 THR 85 HA 0.05 0.15 0.45 -0.75 4.39 4.30 2nzfA1 THR 85 HB 0.08 0.21 0.15 -0.04 4.32 4.73 2nzfA1 THR 85 HG23 0.06 0.03 -0.18 -0.04 1.22 1.09 2nzfA1 HIS 86 H -0.17 0.28 0.05 -0.55 8.41 8.01 2nzfA1 HIS 86 HA -0.10 0.10 -0.11 -0.75 4.63 3.76 2nzfA1 HIS 86 HB2 -0.19 -0.16 0.10 -0.04 3.26 2.97 2nzfA1 HIS 86 HB3 -0.14 0.33 0.35 -0.04 3.20 3.69 2nzfA1 HIS 86 HD2 -0.35 0.05 -0.25 -0.04 6.97 6.37 2nzfA1 HIS 86 HE1 0.28 0.05 -0.06 -0.04 7.75 7.97 2nzfA1 ALA 87 H -0.03 0.12 0.03 -0.55 8.40 7.97 2nzfA1 ALA 87 HA -0.10 0.20 0.51 -0.75 4.34 4.19 2nzfA1 ALA 87 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 2nzfA1 HIS 88 H -0.05 0.00 -0.32 -0.55 8.41 7.49 2nzfA1 HIS 88 HA 0.05 0.15 0.48 -0.75 4.63 4.55 2nzfA1 HIS 88 HB2 0.10 -0.00 0.01 -0.04 3.26 3.33 2nzfA1 HIS 88 HB3 0.14 -0.09 -0.03 -0.04 3.20 3.19 2nzfA1 HIS 88 HD2 0.07 0.06 0.03 -0.04 6.97 7.08 2nzfA1 HIS 88 HE1 -0.28 0.13 -0.04 -0.04 7.75 7.51 2nzfA1 ALA 89 H 0.17 0.20 0.19 -0.55 8.40 8.42 2nzfA1 ALA 89 HA -0.15 0.11 0.40 -0.75 4.34 3.95 2nzfA1 ALA 89 HB3 0.19 0.04 0.14 -0.04 1.41 1.74 2nzfA1 ASP 90 H 0.15 0.03 -0.32 -0.55 8.40 7.72 2nzfA1 ASP 90 HA 0.09 0.27 0.58 -0.75 4.63 4.82 2nzfA1 ASP 90 HB2 -0.57 0.04 0.13 -0.04 2.71 2.26 2nzfA1 ASP 90 HB3 0.36 0.00 0.07 -0.04 2.70 3.09 2nzfA1 HIS 91 H -0.00 0.61 -0.41 -0.55 8.41 8.06 2nzfA1 HIS 91 HA -0.23 0.18 0.70 -0.75 4.63 4.52 2nzfA1 HIS 91 HB2 -0.40 0.04 -0.02 -0.04 3.26 2.84 2nzfA1 HIS 91 HB3 -0.32 -0.06 0.06 -0.04 3.20 2.83 2nzfA1 HIS 91 HD2 -0.25 -0.19 0.08 -0.04 6.97 6.56 2nzfA1 HIS 91 HE1 -0.16 0.05 -0.05 -0.04 7.75 7.55 2nzfA1 ILE 92 H -0.15 0.50 -0.00 -0.55 8.25 8.04 2nzfA1 ILE 92 HA -0.14 0.08 0.55 -0.75 4.18 3.92 2nzfA1 ILE 92 HB -0.22 -0.04 -0.03 -0.04 1.89 1.56 2nzfA1 ILE 92 HG12 -0.18 0.04 0.00 -0.04 1.49 1.31 2nzfA1 ILE 92 HG13 -0.24 -0.05 0.03 -0.04 1.21 0.91 2nzfA1 ILE 92 HG23 -0.96 0.03 -0.24 -0.04 0.93 -0.27 2nzfA1 ILE 92 HD13 -0.07 0.00 -0.03 -0.04 0.88 0.75 2nzfA1 GLY 93 H -0.12 0.33 -0.21 -0.55 8.43 7.88 2nzfA1 GLY 93 HA2 0.09 -0.01 0.25 -0.51 4.01 3.82 2nzfA1 GLY 93 HA3 0.06 0.40 0.35 -0.51 4.01 4.31 2nzfA1 GLY 94 H -0.02 0.32 -0.47 -0.55 8.43 7.71 2nzfA1 GLY 94 HA2 0.04 -0.02 0.44 -0.51 4.01 3.97 2nzfA1 GLY 94 HA3 0.00 0.02 0.13 -0.51 4.01 3.65 2nzfA1 ILE 95 H 0.02 0.68 -0.31 -0.55 8.25 8.09 2nzfA1 ILE 95 HA -0.01 0.00 0.19 -0.75 4.18 3.62 2nzfA1 ILE 95 HB -0.02 0.09 0.09 -0.04 1.89 2.02 2nzfA1 ILE 95 HG12 0.03 0.26 -0.34 -0.04 1.49 1.40 2nzfA1 ILE 95 HG13 0.03 -0.07 -0.30 -0.04 1.21 0.82 2nzfA1 ILE 95 HG23 0.14 0.05 -0.01 -0.04 0.93 1.08 2nzfA1 ILE 95 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.69 2nzfA1 LYS 96 H 0.06 0.16 -0.26 -0.55 8.42 7.84 2nzfA1 LYS 96 HA 0.03 0.10 0.36 -0.75 4.32 4.06 2nzfA1 LYS 96 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 2nzfA1 LYS 96 HB3 0.05 -0.05 0.08 -0.04 1.79 1.84 2nzfA1 LYS 96 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.31 2nzfA1 LYS 96 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2nzfA1 LYS 96 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2nzfA1 LYS 96 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 2nzfA1 LYS 96 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2nzfA1 LYS 96 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2nzfA1 THR 97 H 0.02 0.08 -0.22 -0.55 8.28 7.61 2nzfA1 THR 97 HA 0.01 0.08 0.44 -0.75 4.39 4.16 2nzfA1 THR 97 HB -0.00 0.13 0.07 -0.04 4.32 4.48 2nzfA1 THR 97 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 2nzfA1 LEU 98 H -0.00 0.34 -0.21 -0.55 8.37 7.96 2nzfA1 LEU 98 HA -0.02 0.03 0.29 -0.75 4.35 3.89 2nzfA1 LEU 98 HB2 -0.02 0.08 0.01 -0.04 1.64 1.67 2nzfA1 LEU 98 HB3 -0.03 0.04 -0.14 -0.04 1.64 1.47 2nzfA1 LEU 98 HG -0.02 0.19 -0.11 -0.04 1.64 1.66 2nzfA1 LEU 98 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2nzfA1 LEU 98 HD23 -0.03 -0.04 -0.16 -0.04 0.89 0.62 2nzfA1 LYS 99 H -0.00 0.58 -0.04 -0.55 8.42 8.40 2nzfA1 LYS 99 HA -0.01 0.08 0.36 -0.75 4.32 3.99 2nzfA1 LYS 99 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 2nzfA1 LYS 99 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 2nzfA1 LYS 99 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.38 2nzfA1 LYS 99 HG3 -0.00 0.12 -0.00 -0.04 1.46 1.53 2nzfA1 LYS 99 HD2 0.01 0.05 -0.23 -0.04 1.69 1.47 2nzfA1 LYS 99 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.50 2nzfA1 LYS 99 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2nzfA1 LYS 99 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2nzfA1 GLU 100 H -0.00 0.39 -0.30 -0.55 8.60 8.14 2nzfA1 GLU 100 HA -0.00 0.08 0.54 -0.75 4.29 4.15 2nzfA1 GLU 100 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 2nzfA1 GLU 100 HB3 0.00 0.10 0.14 -0.04 1.99 2.19 2nzfA1 GLU 100 HG2 -0.00 0.20 0.09 -0.04 2.34 2.59 2nzfA1 GLU 100 HG3 -0.00 -0.03 -0.17 -0.04 2.34 2.10 2nzfA1 ARG 101 H -0.01 0.37 -0.26 -0.55 8.46 8.00 2nzfA1 ARG 101 HA -0.01 0.09 0.58 -0.75 4.34 4.26 2nzfA1 ARG 101 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 2nzfA1 ARG 101 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.81 2nzfA1 ARG 101 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.56 2nzfA1 ARG 101 HG3 -0.01 0.19 0.05 -0.04 1.67 1.86 2nzfA1 ARG 101 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.04 2nzfA1 ARG 101 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 2nzfA1 GLY 102 H -0.01 0.23 -0.49 -0.55 8.43 7.61 2nzfA1 GLY 102 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 2nzfA1 GLY 102 HA3 -0.01 0.04 0.44 -0.51 4.01 3.97 2nzfA1 ILE 103 H -0.02 0.49 -0.11 -0.55 8.25 8.07 2nzfA1 ILE 103 HA -0.02 0.25 0.58 -0.75 4.18 4.23 2nzfA1 ILE 103 HB -0.03 -0.11 0.01 -0.04 1.89 1.72 2nzfA1 ILE 103 HG12 -0.02 0.28 -0.22 -0.04 1.49 1.48 2nzfA1 ILE 103 HG13 -0.02 0.05 -0.31 -0.04 1.21 0.89 2nzfA1 ILE 103 HG23 -0.04 -0.05 -0.52 -0.04 0.93 0.28 2nzfA1 ILE 103 HD13 -0.03 -0.05 -0.12 -0.04 0.88 0.64 2nzfA1 LYS 104 H -0.03 0.68 0.25 -0.55 8.42 8.78 2nzfA1 LYS 104 HA -0.11 0.04 0.42 -0.75 4.32 3.91 2nzfA1 LYS 104 HB2 -0.01 0.06 0.29 -0.04 1.87 2.17 2nzfA1 LYS 104 HB3 -0.40 -0.10 -0.03 -0.04 1.79 1.22 2nzfA1 LYS 104 HG2 -0.05 -0.01 -0.00 -0.04 1.46 1.35 2nzfA1 LYS 104 HG3 0.00 0.18 0.09 -0.04 1.46 1.69 2nzfA1 LYS 104 HD2 0.15 -0.07 -0.01 -0.04 1.69 1.72 2nzfA1 LYS 104 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 2nzfA1 LYS 104 HE2 0.10 -0.04 -0.00 -0.04 2.99 3.01 2nzfA1 LYS 104 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2nzfA1 ALA 105 H -0.16 0.21 0.15 -0.55 8.40 8.05 2nzfA1 ALA 105 HA -0.07 0.21 0.93 -0.75 4.34 4.65 2nzfA1 ALA 105 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 2nzfA1 HIS 106 H 0.07 1.00 0.42 -0.55 8.41 9.34 2nzfA1 HIS 106 HA 0.03 -0.00 0.66 -0.75 4.63 4.56 2nzfA1 HIS 106 HB2 0.06 -0.02 0.09 -0.04 3.26 3.36 2nzfA1 HIS 106 HB3 0.06 -0.04 0.00 -0.04 3.20 3.18 2nzfA1 HIS 106 HD2 0.04 0.10 -0.12 -0.04 6.97 6.95 2nzfA1 HIS 106 HE1 0.11 0.05 -0.09 -0.04 7.75 7.78 2nzfA1 SER 107 H 0.10 0.15 0.31 -0.55 8.46 8.47 2nzfA1 SER 107 HA 0.05 0.28 0.59 -0.75 4.49 4.65 2nzfA1 SER 107 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2nzfA1 SER 107 HB3 0.01 0.07 -0.37 -0.04 3.93 3.60 2nzfA1 THR 108 H -0.01 0.20 0.11 -0.55 8.28 8.03 2nzfA1 THR 108 HA -0.02 0.40 0.73 -0.75 4.39 4.75 2nzfA1 THR 108 HB -0.14 0.02 0.12 -0.04 4.32 4.28 2nzfA1 THR 108 HG23 -0.07 0.08 -0.07 -0.04 1.22 1.12 2nzfA1 ALA 109 H -0.05 0.40 0.10 -0.55 8.40 8.32 2nzfA1 ALA 109 HA -0.02 0.13 0.56 -0.75 4.34 4.26 2nzfA1 ALA 109 HB3 -0.04 0.06 0.10 -0.04 1.41 1.49 2nzfA1 LEU 110 H -0.12 0.12 -0.19 -0.55 8.37 7.64 2nzfA1 LEU 110 HA -0.07 0.13 0.33 -0.75 4.35 3.98 2nzfA1 LEU 110 HB2 -0.17 0.07 0.03 -0.04 1.64 1.53 2nzfA1 LEU 110 HB3 -0.22 0.01 0.02 -0.04 1.64 1.41 2nzfA1 LEU 110 HG -0.12 -0.08 -0.26 -0.04 1.64 1.15 2nzfA1 LEU 110 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.81 2nzfA1 LEU 110 HD23 -0.21 0.02 -0.14 -0.04 0.89 0.53 2nzfA1 THR 111 H -0.09 0.09 -0.22 -0.55 8.28 7.52 2nzfA1 THR 111 HA -0.05 -0.03 0.41 -0.75 4.39 3.97 2nzfA1 THR 111 HB -0.04 0.04 0.05 -0.04 4.32 4.33 2nzfA1 THR 111 HG23 -0.03 0.02 -0.35 -0.04 1.22 0.81 2nzfA1 ALA 112 H -0.03 0.39 -0.42 -0.55 8.40 7.80 2nzfA1 ALA 112 HA -0.00 0.05 0.31 -0.75 4.34 3.94 2nzfA1 ALA 112 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 2nzfA1 GLU 113 H -0.02 0.53 -0.11 -0.55 8.60 8.46 2nzfA1 GLU 113 HA 0.00 0.06 0.43 -0.75 4.29 4.02 2nzfA1 GLU 113 HB2 -0.02 0.09 0.11 -0.04 2.09 2.23 2nzfA1 GLU 113 HB3 -0.03 0.05 0.17 -0.04 1.99 2.14 2nzfA1 GLU 113 HG2 -0.01 -0.01 -0.23 -0.04 2.34 2.05 2nzfA1 GLU 113 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.30 2nzfA1 LEU 114 H -0.01 0.51 -0.14 -0.55 8.37 8.18 2nzfA1 LEU 114 HA 0.02 0.04 0.53 -0.75 4.35 4.19 2nzfA1 LEU 114 HB2 -0.02 0.08 0.13 -0.04 1.64 1.78 2nzfA1 LEU 114 HB3 0.00 -0.06 -0.07 -0.04 1.64 1.48 2nzfA1 LEU 114 HG -0.03 0.16 0.06 -0.04 1.64 1.79 2nzfA1 LEU 114 HD13 -0.05 -0.05 -0.10 -0.04 0.93 0.69 2nzfA1 LEU 114 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 2nzfA1 ALA 115 H 0.01 0.56 -0.16 -0.55 8.40 8.27 2nzfA1 ALA 115 HA 0.10 0.00 0.47 -0.75 4.34 4.16 2nzfA1 ALA 115 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2nzfA1 LYS 116 H 0.05 0.68 -0.06 -0.55 8.42 8.52 2nzfA1 LYS 116 HA 0.06 0.25 0.44 -0.75 4.32 4.33 2nzfA1 LYS 116 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2nzfA1 LYS 116 HB3 0.02 0.05 0.17 -0.04 1.79 1.99 2nzfA1 LYS 116 HG2 0.02 -0.00 -0.23 -0.04 1.46 1.20 2nzfA1 LYS 116 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 2nzfA1 LYS 116 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2nzfA1 LYS 116 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2nzfA1 LYS 116 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2nzfA1 LYS 116 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2nzfA1 LYS 117 H 0.04 0.53 -0.18 -0.55 8.42 8.26 2nzfA1 LYS 117 HA 0.02 0.02 0.40 -0.75 4.32 4.01 2nzfA1 LYS 117 HB2 0.02 -0.01 0.11 -0.04 1.87 1.96 2nzfA1 LYS 117 HB3 0.03 0.03 0.18 -0.04 1.79 2.00 2nzfA1 LYS 117 HG2 0.03 0.00 -0.08 -0.04 1.46 1.37 2nzfA1 LYS 117 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2nzfA1 LYS 117 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2nzfA1 LYS 117 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 2nzfA1 LYS 117 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 2nzfA1 LYS 117 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 2nzfA1 ASN 118 H 0.11 0.40 -0.39 -0.55 8.53 8.10 2nzfA1 ASN 118 HA 0.06 0.11 0.77 -0.75 4.76 4.94 2nzfA1 ASN 118 HB2 0.28 0.07 0.16 -0.04 2.88 3.35 2nzfA1 ASN 118 HB3 0.23 -0.10 0.19 -0.04 2.79 3.06 2nzfA1 ASN 118 HD21 0.08 -0.14 -0.02 -0.04 7.03 6.91 2nzfA1 ASN 118 HD22 0.11 0.09 -0.04 -0.04 7.74 7.85 2nzfA1 GLY 119 H 0.04 0.49 -0.53 -0.55 8.43 7.88 2nzfA1 GLY 119 HA2 -0.04 0.05 0.27 -0.51 4.01 3.78 2nzfA1 GLY 119 HA3 -0.12 -0.01 0.30 -0.51 4.01 3.68 2nzfA1 TYR 120 H 0.16 0.47 -0.19 -0.55 8.29 8.18 2nzfA1 TYR 120 HA 0.01 0.05 0.86 -0.75 4.56 4.74 2nzfA1 TYR 120 HB2 0.02 0.01 -0.06 -0.04 3.06 2.99 2nzfA1 TYR 120 HB3 0.01 0.03 -0.01 -0.04 2.98 2.97 2nzfA1 TYR 120 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 2nzfA1 TYR 120 HE2 0.05 -0.05 0.02 -0.04 6.85 6.83 2nzfA1 GLU 121 H 0.13 0.03 0.06 -0.55 8.60 8.27 2nzfA1 GLU 121 HA 0.05 0.09 0.57 -0.75 4.29 4.24 2nzfA1 GLU 121 HB2 0.07 -0.11 -0.04 -0.04 2.09 1.96 2nzfA1 GLU 121 HB3 0.03 0.07 -0.01 -0.04 1.99 2.04 2nzfA1 GLU 121 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 2nzfA1 GLU 121 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 2nzfA1 GLU 122 H 0.03 0.12 0.10 -0.55 8.60 8.30 2nzfA1 GLU 122 HA 0.03 0.17 0.74 -0.75 4.29 4.48 2nzfA1 GLU 122 HB2 0.01 -0.07 0.14 -0.04 2.09 2.13 2nzfA1 GLU 122 HB3 0.01 0.24 -0.10 -0.04 1.99 2.09 2nzfA1 GLU 122 HG2 0.02 0.10 -0.02 -0.04 2.34 2.40 2nzfA1 GLU 122 HG3 0.03 0.02 -0.02 -0.04 2.34 2.32 2nzfA1 PRO 123 HA -0.02 0.14 0.57 -0.51 4.44 4.61 2nzfA1 PRO 123 HB2 -0.01 -0.06 -0.12 -0.04 2.28 2.04 2nzfA1 PRO 123 HB3 -0.02 0.02 -0.05 -0.04 2.02 1.93 2nzfA1 PRO 123 HG2 -0.01 -0.10 -0.16 -0.04 2.03 1.72 2nzfA1 PRO 123 HG3 -0.02 0.02 -0.14 -0.04 2.03 1.85 2nzfA1 PRO 123 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 2nzfA1 PRO 123 HD3 0.00 0.25 0.13 -0.04 3.65 3.98 2nzfA1 LEU 124 H -0.04 0.77 0.35 -0.55 8.37 8.91 2nzfA1 LEU 124 HA -0.02 0.17 0.14 -0.75 4.35 3.88 2nzfA1 LEU 124 HB2 -0.04 -0.12 0.15 -0.04 1.64 1.59 2nzfA1 LEU 124 HB3 0.00 0.00 -0.00 -0.04 1.64 1.60 2nzfA1 LEU 124 HG -0.12 -0.02 0.05 -0.04 1.64 1.51 2nzfA1 LEU 124 HD13 -0.26 -0.01 -0.13 -0.04 0.93 0.48 2nzfA1 LEU 124 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 2nzfA1 GLY 125 H 0.01 -0.03 -0.25 -0.55 8.43 7.61 2nzfA1 GLY 125 HA2 -0.00 0.05 -0.52 -0.51 4.01 3.03 2nzfA1 GLY 125 HA3 -0.00 0.10 0.19 -0.51 4.01 3.79 2nzfA1 ASP 126 H 0.06 -0.12 -0.11 -0.55 8.40 7.68 2nzfA1 ASP 126 HA 0.04 0.21 0.48 -0.75 4.63 4.60 2nzfA1 ASP 126 HB2 0.09 0.02 0.02 -0.04 2.71 2.80 2nzfA1 ASP 126 HB3 0.07 0.09 -0.08 -0.04 2.70 2.74 2nzfA1 LEU 127 H 0.05 0.42 0.02 -0.55 8.37 8.32 2nzfA1 LEU 127 HA 0.05 0.07 0.50 -0.75 4.35 4.21 2nzfA1 LEU 127 HB2 0.04 -0.11 -0.29 -0.04 1.64 1.24 2nzfA1 LEU 127 HB3 0.06 0.10 -0.14 -0.04 1.64 1.63 2nzfA1 LEU 127 HG 0.10 -0.12 -0.15 -0.04 1.64 1.43 2nzfA1 LEU 127 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 2nzfA1 LEU 127 HD23 0.04 0.03 -0.19 -0.04 0.89 0.72 2nzfA1 GLN 128 H 0.05 0.12 -0.03 -0.55 8.47 8.05 2nzfA1 GLN 128 HA 0.01 0.16 0.70 -0.75 4.36 4.48 2nzfA1 GLN 128 HB2 0.05 0.13 0.06 -0.04 2.15 2.35 2nzfA1 GLN 128 HB3 0.03 -0.08 0.20 -0.04 2.02 2.12 2nzfA1 GLN 128 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 2nzfA1 GLN 128 HG3 0.02 0.03 0.05 -0.04 2.39 2.46 2nzfA1 GLN 128 HE21 0.01 0.01 -0.15 -0.04 6.97 6.80 2nzfA1 GLN 128 HE22 0.02 0.30 -0.16 -0.04 7.69 7.81 2nzfA1 THR 129 H 0.06 0.15 0.14 -0.55 8.28 8.08 2nzfA1 THR 129 HA 0.17 0.06 0.58 -0.75 4.39 4.45 2nzfA1 THR 129 HB 0.11 -0.02 0.19 -0.04 4.32 4.56 2nzfA1 THR 129 HG23 0.20 0.06 0.00 -0.04 1.22 1.44 2nzfA1 VAL 130 H 0.11 0.11 0.01 -0.55 8.24 7.92 2nzfA1 VAL 130 HA 0.22 0.41 0.93 -0.75 4.13 4.94 2nzfA1 VAL 130 HB 0.07 -0.06 0.13 -0.04 2.12 2.21 2nzfA1 VAL 130 HG13 0.04 0.00 -0.14 -0.04 0.97 0.84 2nzfA1 VAL 130 HG23 0.10 0.00 -0.10 -0.04 0.95 0.91 2nzfA1 THR 131 H 0.14 0.66 0.26 -0.55 8.28 8.79 2nzfA1 THR 131 HA 0.05 0.20 0.98 -0.75 4.39 4.87 2nzfA1 THR 131 HB 0.07 -0.04 0.03 -0.04 4.32 4.34 2nzfA1 THR 131 HG23 0.02 0.02 -0.16 -0.04 1.22 1.05 2nzfA1 ASN 132 H 0.02 0.21 0.16 -0.55 8.53 8.38 2nzfA1 ASN 132 HA 0.04 0.31 1.21 -0.75 4.76 5.57 2nzfA1 ASN 132 HB2 0.02 -0.03 0.12 -0.04 2.88 2.95 2nzfA1 ASN 132 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 2nzfA1 ASN 132 HD21 0.13 -0.02 -0.06 -0.04 7.03 7.03 2nzfA1 ASN 132 HD22 0.07 0.04 -0.06 -0.04 7.74 7.75 2nzfA1 LEU 133 H -0.02 0.84 0.41 -0.55 8.37 9.05 2nzfA1 LEU 133 HA -0.22 0.14 0.76 -0.75 4.35 4.28 2nzfA1 LEU 133 HB2 -0.09 -0.01 -0.02 -0.04 1.64 1.49 2nzfA1 LEU 133 HB3 -0.64 0.00 -0.03 -0.04 1.64 0.94 2nzfA1 LEU 133 HG -0.03 -0.02 -0.29 -0.04 1.64 1.27 2nzfA1 LEU 133 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 2nzfA1 LEU 133 HD23 -0.12 0.03 -0.21 -0.04 0.89 0.55 2nzfA1 LYS 134 H -0.52 0.27 0.14 -0.55 8.42 7.75 2nzfA1 LYS 134 HA -0.15 0.27 0.77 -0.75 4.32 4.45 2nzfA1 LYS 134 HB2 -0.10 -0.00 -0.22 -0.04 1.87 1.51 2nzfA1 LYS 134 HB3 -0.14 -0.03 0.01 -0.04 1.79 1.59 2nzfA1 LYS 134 HG2 -0.05 0.15 -0.36 -0.04 1.46 1.17 2nzfA1 LYS 134 HG3 -0.03 -0.02 -0.47 -0.04 1.46 0.89 2nzfA1 LYS 134 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.45 2nzfA1 LYS 134 HD3 -0.04 -0.05 -0.10 -0.04 1.68 1.45 2nzfA1 LYS 134 HE2 -0.01 0.08 -0.07 -0.04 2.99 2.95 2nzfA1 LYS 134 HE3 -0.01 0.07 -0.17 -0.04 2.99 2.84 2nzfA1 PHE 135 H 0.08 0.97 0.10 -0.55 8.34 8.93 2nzfA1 PHE 135 HA -0.00 0.17 0.92 -0.75 4.62 4.95 2nzfA1 PHE 135 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 2nzfA1 PHE 135 HB3 -0.01 0.01 -0.08 -0.04 3.06 2.94 2nzfA1 PHE 135 HD2 -0.01 0.07 -0.16 -0.04 7.28 7.15 2nzfA1 PHE 135 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.15 2nzfA1 PHE 135 HZ -0.28 -0.02 -0.17 -0.04 7.32 6.80 2nzfA1 GLY 136 H 0.07 0.24 0.03 -0.55 8.43 8.23 2nzfA1 GLY 136 HA2 0.04 0.14 0.28 -0.51 4.01 3.96 2nzfA1 GLY 136 HA3 0.06 -0.20 0.62 -0.51 4.01 3.97 2nzfA1 ASN 137 H 0.05 -0.04 0.28 -0.55 8.53 8.27 2nzfA1 ASN 137 HA 0.02 0.16 0.49 -0.75 4.76 4.67 2nzfA1 ASN 137 HB2 0.03 0.04 0.08 -0.04 2.88 2.98 2nzfA1 ASN 137 HB3 0.02 0.03 0.11 -0.04 2.79 2.91 2nzfA1 ASN 137 HD21 0.05 0.08 0.04 -0.04 7.03 7.16 2nzfA1 ASN 137 HD22 0.04 0.03 0.04 -0.04 7.74 7.82 2nzfA1 MET 138 H 0.09 0.59 -0.22 -0.55 8.47 8.39 2nzfA1 MET 138 HA 0.10 0.04 0.26 -0.75 4.52 4.16 2nzfA1 MET 138 HB2 0.10 0.01 0.03 -0.04 2.15 2.25 2nzfA1 MET 138 HB3 0.17 0.09 0.17 -0.04 2.03 2.42 2nzfA1 MET 138 HG2 0.09 -0.04 -0.16 -0.04 2.63 2.48 2nzfA1 MET 138 HG3 0.15 0.07 -0.52 -0.04 2.56 2.21 2nzfA1 MET 138 HE3 -0.01 0.00 -0.10 -0.04 2.10 1.95 2nzfA1 LYS 139 H 0.04 0.14 0.27 -0.55 8.42 8.32 2nzfA1 LYS 139 HA 0.01 0.25 0.84 -0.75 4.32 4.66 2nzfA1 LYS 139 HB2 -0.01 -0.14 0.16 -0.04 1.87 1.85 2nzfA1 LYS 139 HB3 0.02 0.04 0.02 -0.04 1.79 1.82 2nzfA1 LYS 139 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.42 2nzfA1 LYS 139 HG3 -0.01 0.09 0.01 -0.04 1.46 1.52 2nzfA1 LYS 139 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 2nzfA1 LYS 139 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 2nzfA1 LYS 139 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2nzfA1 LYS 139 HE3 -0.02 0.07 0.02 -0.04 2.99 3.01 2nzfA1 VAL 140 H 0.04 0.77 0.32 -0.55 8.24 8.82 2nzfA1 VAL 140 HA 0.08 0.23 0.96 -0.75 4.13 4.64 2nzfA1 VAL 140 HB 0.24 -0.09 -0.04 -0.04 2.12 2.20 2nzfA1 VAL 140 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 2nzfA1 VAL 140 HG23 0.22 0.02 -0.40 -0.04 0.95 0.75 2nzfA1 GLU 141 H 0.17 0.80 0.41 -0.55 8.60 9.43 2nzfA1 GLU 141 HA 0.14 0.40 1.23 -0.75 4.29 5.31 2nzfA1 GLU 141 HB2 0.26 -0.04 0.06 -0.04 2.09 2.32 2nzfA1 GLU 141 HB3 0.42 -0.06 0.12 -0.04 1.99 2.43 2nzfA1 GLU 141 HG2 0.25 0.05 -0.29 -0.04 2.34 2.31 2nzfA1 GLU 141 HG3 0.16 0.04 0.00 -0.04 2.34 2.50 2nzfA1 THR 142 H 0.15 0.56 0.34 -0.55 8.28 8.78 2nzfA1 THR 142 HA 0.20 0.29 1.01 -0.75 4.39 5.14 2nzfA1 THR 142 HB 0.13 0.05 0.00 -0.04 4.32 4.46 2nzfA1 THR 142 HG23 0.10 -0.01 -0.16 -0.04 1.22 1.11 2nzfA1 PHE 143 H 0.27 0.59 0.24 -0.55 8.34 8.88 2nzfA1 PHE 143 HA 0.10 0.33 1.02 -0.75 4.62 5.32 2nzfA1 PHE 143 HB2 0.21 -0.02 -0.18 -0.04 3.15 3.12 2nzfA1 PHE 143 HB3 0.20 -0.07 0.04 -0.04 3.06 3.19 2nzfA1 PHE 143 HD2 0.07 0.02 -0.04 -0.04 7.28 7.29 2nzfA1 PHE 143 HE2 -0.10 -0.01 -0.24 -0.04 7.38 7.00 2nzfA1 PHE 143 HZ -0.13 0.01 -0.07 -0.04 7.32 7.08 2nzfA1 TYR 144 H 0.15 0.88 0.34 -0.55 8.29 9.11 2nzfA1 TYR 144 HA -0.25 0.21 1.06 -0.75 4.56 4.83 2nzfA1 TYR 144 HB2 -0.08 0.00 0.13 -0.04 3.06 3.07 2nzfA1 TYR 144 HB3 -0.11 -0.08 0.30 -0.04 2.98 3.05 2nzfA1 TYR 144 HD2 -0.13 0.12 -0.01 -0.04 7.15 7.09 2nzfA1 TYR 144 HE2 -0.14 0.02 -0.16 -0.04 6.85 6.53 2nzfA1 PRO 145 HA -1.08 0.17 0.72 -0.51 4.44 3.74 2nzfA1 PRO 145 HB2 -0.27 0.12 0.08 -0.04 2.28 2.17 2nzfA1 PRO 145 HB3 -0.55 -0.03 -0.05 -0.04 2.02 1.35 2nzfA1 PRO 145 HG2 -0.33 0.13 -0.11 -0.04 2.03 1.68 2nzfA1 PRO 145 HG3 -0.18 -0.04 -0.06 -0.04 2.03 1.70 2nzfA1 PRO 145 HD2 -0.33 0.41 0.32 -0.04 3.68 4.04 2nzfA1 PRO 145 HD3 -0.35 0.18 0.18 -0.04 3.65 3.62 2nzfA1 GLY 146 H -1.74 0.11 -0.24 -0.55 8.43 6.01 2nzfA1 GLY 146 HA2 -0.67 -0.03 0.29 -0.51 4.01 3.10 2nzfA1 GLY 146 HA3 -0.38 0.18 0.74 -0.51 4.01 4.04 2nzfA1 LYS 147 H -0.22 0.06 0.11 -0.55 8.42 7.82 2nzfA1 LYS 147 HA -0.19 0.21 0.43 -0.75 4.32 4.01 2nzfA1 LYS 147 HB2 -0.26 -0.06 0.03 -0.04 1.87 1.54 2nzfA1 LYS 147 HB3 -0.55 -0.04 -0.04 -0.04 1.79 1.12 2nzfA1 LYS 147 HG2 -0.29 0.19 0.13 -0.04 1.46 1.44 2nzfA1 LYS 147 HG3 -0.22 -0.04 0.10 -0.04 1.46 1.25 2nzfA1 LYS 147 HD2 -1.11 -0.03 0.01 -0.04 1.69 0.51 2nzfA1 LYS 147 HD3 -0.99 -0.03 0.03 -0.04 1.68 0.65 2nzfA1 LYS 147 HE2 -0.17 0.01 0.03 -0.04 2.99 2.82 2nzfA1 LYS 147 HE3 -0.21 -0.01 0.02 -0.04 2.99 2.75 2nzfA1 GLY 148 H -0.24 0.34 -0.18 -0.55 8.43 7.80 2nzfA1 GLY 148 HA2 -0.23 0.12 0.60 -0.51 4.01 3.99 2nzfA1 GLY 148 HA3 -0.97 0.08 0.27 -0.51 4.01 2.88 2nzfA1 HIS 149 H -1.20 0.19 0.10 -0.55 8.41 6.95 2nzfA1 HIS 149 HA -1.40 0.15 0.33 -0.75 4.63 2.95 2nzfA1 HIS 149 HB2 -0.78 0.31 -0.10 -0.04 3.26 2.66 2nzfA1 HIS 149 HB3 -0.67 -0.15 -0.05 -0.04 3.20 2.29 2nzfA1 HIS 149 HD2 0.06 0.19 0.03 -0.04 6.97 7.21 2nzfA1 HIS 149 HE1 0.33 -0.11 -0.07 -0.04 7.75 7.87 2nzfA1 THR 150 H -0.44 0.11 0.01 -0.55 8.28 7.41 2nzfA1 THR 150 HA -0.23 0.58 0.47 -0.75 4.39 4.46 2nzfA1 THR 150 HB -0.28 -0.04 0.16 -0.04 4.32 4.12 2nzfA1 THR 150 HG23 -0.85 0.02 -0.15 -0.04 1.22 0.20 2nzfA1 GLU 151 H 0.07 0.33 0.13 -0.55 8.60 8.58 2nzfA1 GLU 151 HA -0.34 0.07 0.48 -0.75 4.29 3.75 2nzfA1 GLU 151 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 2nzfA1 GLU 151 HB3 -0.08 -0.02 -0.09 -0.04 1.99 1.76 2nzfA1 GLU 151 HG2 -0.19 0.00 0.01 -0.04 2.34 2.12 2nzfA1 GLU 151 HG3 -0.28 0.04 0.05 -0.04 2.34 2.10 2nzfA1 ASP 152 H -0.11 -0.04 -0.29 -0.55 8.40 7.40 2nzfA1 ASP 152 HA -0.16 0.24 0.42 -0.75 4.63 4.38 2nzfA1 ASP 152 HB2 -0.11 -0.08 -0.05 -0.04 2.71 2.43 2nzfA1 ASP 152 HB3 -0.11 0.05 -0.21 -0.04 2.70 2.39 2nzfA1 ASN 153 H -0.09 0.01 -0.25 -0.55 8.53 7.64 2nzfA1 ASN 153 HA 0.01 0.31 0.47 -0.75 4.76 4.80 2nzfA1 ASN 153 HB2 -0.12 0.10 0.07 -0.04 2.88 2.90 2nzfA1 ASN 153 HB3 -0.31 -0.18 0.10 -0.04 2.79 2.36 2nzfA1 ASN 153 HD21 -0.25 0.12 0.01 -0.04 7.03 6.87 2nzfA1 ASN 153 HD22 -0.09 0.07 0.13 -0.04 7.74 7.81 2nzfA1 ILE 154 H 0.05 0.36 0.41 -0.55 8.25 8.52 2nzfA1 ILE 154 HA 0.05 0.26 1.15 -0.75 4.18 4.88 2nzfA1 ILE 154 HB 0.10 0.06 0.00 -0.04 1.89 2.02 2nzfA1 ILE 154 HG12 0.06 -0.01 0.11 -0.04 1.49 1.61 2nzfA1 ILE 154 HG13 0.08 -0.03 -0.21 -0.04 1.21 1.01 2nzfA1 ILE 154 HG23 0.11 0.01 -0.06 -0.04 0.93 0.94 2nzfA1 ILE 154 HD13 0.08 -0.03 -0.17 -0.04 0.88 0.71 2nzfA1 VAL 155 H 0.09 0.65 0.39 -0.55 8.24 8.82 2nzfA1 VAL 155 HA 0.10 0.23 0.90 -0.75 4.13 4.60 2nzfA1 VAL 155 HB 0.16 0.03 0.06 -0.04 2.12 2.33 2nzfA1 VAL 155 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2nzfA1 VAL 155 HG23 0.33 0.01 -0.04 -0.04 0.95 1.22 2nzfA1 VAL 156 H 0.12 0.51 0.32 -0.55 8.24 8.64 2nzfA1 VAL 156 HA 0.18 0.30 1.04 -0.75 4.13 4.90 2nzfA1 VAL 156 HB 0.07 -0.08 0.09 -0.04 2.12 2.16 2nzfA1 VAL 156 HG13 0.08 0.00 -0.14 -0.04 0.97 0.87 2nzfA1 VAL 156 HG23 0.09 -0.02 -0.24 -0.04 0.95 0.74 2nzfA1 TRP 157 H 0.24 0.87 0.40 -0.55 7.97 8.93 2nzfA1 TRP 157 HA -0.20 0.32 1.01 -0.75 4.62 5.00 2nzfA1 TRP 157 HB2 -0.65 0.01 -0.16 -0.04 3.23 2.38 2nzfA1 TRP 157 HB3 -0.09 -0.03 0.10 -0.04 3.23 3.17 2nzfA1 TRP 157 HD1 0.05 -0.04 -0.12 -0.04 7.22 7.07 2nzfA1 TRP 157 HE1 0.07 0.03 -0.04 -0.04 10.20 10.22 2nzfA1 TRP 157 HE3 -0.48 0.02 -0.24 -0.04 7.59 6.85 2nzfA1 TRP 157 HZ2 0.05 0.06 0.03 -0.04 7.44 7.54 2nzfA1 TRP 157 HZ3 -0.11 -0.00 -0.36 -0.04 7.13 6.62 2nzfA1 TRP 157 HH2 0.02 0.30 0.01 -0.04 7.19 7.48 2nzfA1 LEU 158 H -0.67 0.77 0.27 -0.55 8.37 8.20 2nzfA1 LEU 158 HA -0.16 0.33 0.94 -0.75 4.35 4.70 2nzfA1 LEU 158 HB2 -0.25 -0.13 0.28 -0.04 1.64 1.50 2nzfA1 LEU 158 HB3 0.05 -0.00 0.12 -0.04 1.64 1.77 2nzfA1 LEU 158 HG -0.10 0.02 -0.16 -0.04 1.64 1.36 2nzfA1 LEU 158 HD13 -0.16 -0.00 -0.06 -0.04 0.93 0.66 2nzfA1 LEU 158 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.74 2nzfA1 PRO 159 HA -0.67 0.08 0.37 -0.51 4.44 3.71 2nzfA1 PRO 159 HB2 0.05 0.07 -0.02 -0.04 2.28 2.34 2nzfA1 PRO 159 HB3 0.35 0.07 0.05 -0.04 2.02 2.44 2nzfA1 PRO 159 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 2nzfA1 PRO 159 HG3 0.12 0.07 -0.06 -0.04 2.03 2.13 2nzfA1 PRO 159 HD2 -0.09 0.40 0.14 -0.04 3.68 4.09 2nzfA1 PRO 159 HD3 -0.07 0.26 -0.08 -0.04 3.65 3.71 2nzfA1 GLN 160 H -0.21 0.16 -0.15 -0.55 8.47 7.72 2nzfA1 GLN 160 HA -0.25 0.16 0.62 -0.75 4.36 4.13 2nzfA1 GLN 160 HB2 -0.59 -0.02 -0.00 -0.04 2.15 1.49 2nzfA1 GLN 160 HB3 -0.63 0.03 0.12 -0.04 2.02 1.50 2nzfA1 GLN 160 HG2 -0.17 0.05 0.07 -0.04 2.40 2.30 2nzfA1 GLN 160 HG3 -0.14 -0.07 0.04 -0.04 2.39 2.19 2nzfA1 GLN 160 HE21 -0.02 0.70 0.25 -0.04 6.97 7.86 2nzfA1 GLN 160 HE22 -0.06 -0.03 0.08 -0.04 7.69 7.63 2nzfA1 TYR 161 H -0.31 0.34 -0.31 -0.55 8.29 7.46 2nzfA1 TYR 161 HA -0.14 0.26 0.96 -0.75 4.56 4.89 2nzfA1 TYR 161 HB2 -0.26 -0.04 0.01 -0.04 3.06 2.73 2nzfA1 TYR 161 HB3 -0.16 0.02 0.05 -0.04 2.98 2.85 2nzfA1 TYR 161 HD2 -0.13 0.00 -0.05 -0.04 7.15 6.93 2nzfA1 TYR 161 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.69 2nzfA1 ASN 162 H -0.44 0.10 0.00 -0.55 8.53 7.65 2nzfA1 ASN 162 HA -1.58 0.02 0.31 -0.75 4.76 2.76 2nzfA1 ASN 162 HB2 -0.01 0.06 0.15 -0.04 2.88 3.04 2nzfA1 ASN 162 HB3 0.26 0.06 0.41 -0.04 2.79 3.47 2nzfA1 ASN 162 HD21 0.17 -0.04 0.02 -0.04 7.03 7.13 2nzfA1 ASN 162 HD22 0.16 -0.04 -0.03 -0.04 7.74 7.79 2nzfA1 ILE 163 H -0.68 0.28 -0.03 -0.55 8.25 7.28 2nzfA1 ILE 163 HA -0.11 0.23 0.99 -0.75 4.18 4.54 2nzfA1 ILE 163 HB -0.19 -0.08 0.06 -0.04 1.89 1.64 2nzfA1 ILE 163 HG12 -0.08 0.03 -0.02 -0.04 1.49 1.38 2nzfA1 ILE 163 HG13 -0.09 0.17 -0.30 -0.04 1.21 0.95 2nzfA1 ILE 163 HG23 -0.09 -0.01 -0.24 -0.04 0.93 0.54 2nzfA1 ILE 163 HD13 -0.17 -0.00 -0.09 -0.04 0.88 0.58 2nzfA1 LEU 164 H 0.07 0.71 0.29 -0.55 8.37 8.89 2nzfA1 LEU 164 HA 0.22 0.33 1.04 -0.75 4.35 5.19 2nzfA1 LEU 164 HB2 0.42 0.01 -0.11 -0.04 1.64 1.92 2nzfA1 LEU 164 HB3 0.19 -0.05 0.13 -0.04 1.64 1.86 2nzfA1 LEU 164 HG 0.14 -0.06 -0.54 -0.04 1.64 1.14 2nzfA1 LEU 164 HD13 0.05 0.06 -0.17 -0.04 0.93 0.83 2nzfA1 LEU 164 HD23 0.16 -0.00 -0.16 -0.04 0.89 0.85 2nzfA1 VAL 165 H 0.07 0.72 0.25 -0.55 8.24 8.74 2nzfA1 VAL 165 HA 0.03 0.09 0.92 -0.75 4.13 4.41 2nzfA1 VAL 165 HB 0.05 -0.12 0.25 -0.04 2.12 2.25 2nzfA1 VAL 165 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 2nzfA1 VAL 165 HG23 -0.00 0.03 -0.04 -0.04 0.95 0.89 2nzfA1 GLY 166 H 0.06 0.58 0.15 -0.55 8.43 8.67 2nzfA1 GLY 166 HA2 0.10 0.07 0.44 -0.51 4.01 4.10 2nzfA1 GLY 166 HA3 0.09 0.01 0.20 -0.51 4.01 3.79 2nzfA1 GLY 167 H 0.03 0.21 -0.16 -0.55 8.43 7.96 2nzfA1 GLY 167 HA2 0.02 0.14 0.23 -0.51 4.01 3.88 2nzfA1 GLY 167 HA3 0.05 0.06 0.42 -0.51 4.01 4.03 2nzfA1 SER 168 H -0.03 0.11 0.16 -0.55 8.46 8.16 2nzfA1 SER 168 HA -0.08 0.11 0.35 -0.75 4.49 4.12 2nzfA1 SER 168 HB2 -0.85 -0.07 0.04 -0.04 3.95 3.03 2nzfA1 SER 168 HB3 -1.06 0.08 0.09 -0.04 3.93 3.00 2nzfA1 LEU 169 H -0.08 0.16 -0.27 -0.55 8.37 7.64 2nzfA1 LEU 169 HA -0.08 -0.12 0.50 -0.75 4.35 3.89 2nzfA1 LEU 169 HB2 -0.08 -0.09 0.02 -0.04 1.64 1.45 2nzfA1 LEU 169 HB3 0.07 0.26 -0.06 -0.04 1.64 1.86 2nzfA1 LEU 169 HG 0.26 0.00 -0.11 -0.04 1.64 1.75 2nzfA1 LEU 169 HD13 -0.33 -0.03 -0.08 -0.04 0.93 0.45 2nzfA1 LEU 169 HD23 0.02 0.02 -0.19 -0.04 0.89 0.70 2nzfA1 VAL 170 H 0.12 0.46 -0.45 -0.55 8.24 7.81 2nzfA1 VAL 170 HA 0.20 0.13 0.67 -0.75 4.13 4.37 2nzfA1 VAL 170 HB 0.10 -0.05 -0.09 -0.04 2.12 2.05 2nzfA1 VAL 170 HG13 0.11 0.02 -0.32 -0.04 0.97 0.74 2nzfA1 VAL 170 HG23 0.13 0.03 -0.22 -0.04 0.95 0.85 2nzfA1 LYS 171 H 0.12 0.19 0.12 -0.55 8.42 8.30 2nzfA1 LYS 171 HA 0.15 0.05 0.75 -0.75 4.32 4.51 2nzfA1 LYS 171 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 2nzfA1 LYS 171 HB3 0.09 0.08 0.02 -0.04 1.79 1.95 2nzfA1 LYS 171 HG2 0.08 -0.01 -0.15 -0.04 1.46 1.35 2nzfA1 LYS 171 HG3 -0.13 0.03 -0.09 -0.04 1.46 1.23 2nzfA1 LYS 171 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 2nzfA1 LYS 171 HD3 0.18 -0.02 -0.11 -0.04 1.68 1.69 2nzfA1 LYS 171 HE2 0.45 0.05 -0.09 -0.04 2.99 3.36 2nzfA1 LYS 171 HE3 0.11 -0.08 -0.03 -0.04 2.99 2.95 2nzfA1 SER 172 H 0.14 0.17 0.17 -0.55 8.46 8.40 2nzfA1 SER 172 HA 0.08 0.13 0.63 -0.75 4.49 4.59 2nzfA1 SER 172 HB2 0.05 -0.07 0.18 -0.04 3.95 4.07 2nzfA1 SER 172 HB3 0.10 0.50 0.28 -0.04 3.93 4.77 2nzfA1 THR 173 H -0.04 0.16 0.13 -0.55 8.28 7.98 2nzfA1 THR 173 HA -0.72 0.16 0.32 -0.75 4.39 3.39 2nzfA1 THR 173 HB -0.26 0.02 0.08 -0.04 4.32 4.12 2nzfA1 THR 173 HG23 -0.06 -0.01 0.07 -0.04 1.22 1.18 2nzfA1 SER 174 H -0.00 -0.08 -0.34 -0.55 8.46 7.49 2nzfA1 SER 174 HA 0.01 0.08 0.40 -0.75 4.49 4.23 2nzfA1 SER 174 HB2 0.04 -0.13 0.00 -0.04 3.95 3.82 2nzfA1 SER 174 HB3 0.05 0.03 -0.25 -0.04 3.93 3.72 2nzfA1 ALA 175 H 0.13 0.23 -0.24 -0.55 8.40 7.98 2nzfA1 ALA 175 HA 0.09 -0.06 0.66 -0.75 4.34 4.27 2nzfA1 ALA 175 HB3 0.13 0.04 0.11 -0.04 1.41 1.65 2nzfA1 LYS 176 H 0.06 0.04 0.22 -0.55 8.42 8.18 2nzfA1 LYS 176 HA 0.10 0.22 0.72 -0.75 4.32 4.61 2nzfA1 LYS 176 HB2 0.03 -0.07 0.06 -0.04 1.87 1.86 2nzfA1 LYS 176 HB3 0.03 -0.03 0.12 -0.04 1.79 1.87 2nzfA1 LYS 176 HG2 0.04 0.15 0.01 -0.04 1.46 1.62 2nzfA1 LYS 176 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 2nzfA1 LYS 176 HD2 0.06 -0.06 0.00 -0.04 1.69 1.65 2nzfA1 LYS 176 HD3 0.11 0.18 -0.31 -0.04 1.68 1.62 2nzfA1 LYS 176 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 2nzfA1 LYS 176 HE3 0.02 -0.09 -0.01 -0.04 2.99 2.86 2nzfA1 ASP 177 H 0.02 0.05 0.06 -0.55 8.40 7.98 2nzfA1 ASP 177 HA -0.06 0.24 0.38 -0.75 4.63 4.43 2nzfA1 ASP 177 HB2 -0.01 0.00 0.20 -0.04 2.71 2.86 2nzfA1 ASP 177 HB3 -0.00 0.14 -0.16 -0.04 2.70 2.63 2nzfA1 LEU 178 H -0.02 0.17 0.10 -0.55 8.37 8.07 2nzfA1 LEU 178 HA -0.05 0.17 0.33 -0.75 4.35 4.04 2nzfA1 LEU 178 HB2 0.02 -0.01 0.02 -0.04 1.64 1.63 2nzfA1 LEU 178 HB3 0.08 -0.00 -0.02 -0.04 1.64 1.66 2nzfA1 LEU 178 HG -0.20 0.03 -0.11 -0.04 1.64 1.32 2nzfA1 LEU 178 HD13 -0.16 0.00 -0.06 -0.04 0.93 0.68 2nzfA1 LEU 178 HD23 -0.85 0.01 -0.21 -0.04 0.89 -0.20 2nzfA1 GLY 179 H 0.07 -0.01 -0.23 -0.55 8.43 7.71 2nzfA1 GLY 179 HA2 0.08 0.01 0.23 -0.51 4.01 3.83 2nzfA1 GLY 179 HA3 0.15 0.13 0.47 -0.51 4.01 4.25 2nzfA1 ASN 180 H 0.18 0.13 0.14 -0.55 8.53 8.43 2nzfA1 ASN 180 HA 0.09 0.01 0.54 -0.75 4.76 4.64 2nzfA1 ASN 180 HB2 0.08 0.04 0.13 -0.04 2.88 3.09 2nzfA1 ASN 180 HB3 0.17 0.03 0.21 -0.04 2.79 3.16 2nzfA1 ASN 180 HD21 -0.16 -0.01 0.01 -0.04 7.03 6.82 2nzfA1 ASN 180 HD22 -0.11 0.01 0.04 -0.04 7.74 7.64 2nzfA1 VAL 181 H 0.08 0.18 0.22 -0.55 8.24 8.16 2nzfA1 VAL 181 HA 0.10 0.29 0.94 -0.75 4.13 4.71 2nzfA1 VAL 181 HB 0.10 -0.03 0.13 -0.04 2.12 2.28 2nzfA1 VAL 181 HG13 0.23 0.06 -0.20 -0.04 0.97 1.02 2nzfA1 VAL 181 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 2nzfA1 ALA 182 H 0.02 0.06 -0.06 -0.55 8.40 7.88 2nzfA1 ALA 182 HA -0.01 0.10 0.33 -0.75 4.34 3.99 2nzfA1 ALA 182 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2nzfA1 ASP 183 H -0.02 0.05 -0.30 -0.55 8.40 7.58 2nzfA1 ASP 183 HA -0.10 0.26 0.92 -0.75 4.63 4.95 2nzfA1 ASP 183 HB2 0.00 0.03 0.08 -0.04 2.71 2.79 2nzfA1 ASP 183 HB3 -0.04 -0.11 0.22 -0.04 2.70 2.73 2nzfA1 ALA 184 H -0.15 0.48 -0.31 -0.55 8.40 7.88 2nzfA1 ALA 184 HA -0.20 0.14 0.23 -0.75 4.34 3.75 2nzfA1 ALA 184 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2nzfA1 TYR 185 H 0.11 0.72 0.01 -0.55 8.29 8.57 2nzfA1 TYR 185 HA 0.03 0.14 0.72 -0.75 4.56 4.69 2nzfA1 TYR 185 HB2 -0.04 0.00 -0.05 -0.04 3.06 2.92 2nzfA1 TYR 185 HB3 0.01 -0.10 0.07 -0.04 2.98 2.91 2nzfA1 TYR 185 HD2 -0.08 -0.02 -0.20 -0.04 7.15 6.81 2nzfA1 TYR 185 HE2 -0.06 -0.07 -0.04 -0.04 6.85 6.63 2nzfA1 VAL 186 H 0.10 0.26 -0.02 -0.55 8.24 8.03 2nzfA1 VAL 186 HA 0.43 0.11 0.26 -0.75 4.13 4.17 2nzfA1 VAL 186 HB 0.08 0.10 0.09 -0.04 2.12 2.36 2nzfA1 VAL 186 HG13 0.23 0.02 -0.07 -0.04 0.97 1.11 2nzfA1 VAL 186 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 2nzfA1 ASN 187 H 0.12 0.00 -0.20 -0.55 8.53 7.91 2nzfA1 ASN 187 HA 0.07 0.22 0.70 -0.75 4.76 5.00 2nzfA1 ASN 187 HB2 0.06 -0.01 0.09 -0.04 2.88 2.98 2nzfA1 ASN 187 HB3 0.08 -0.01 0.06 -0.04 2.79 2.87 2nzfA1 ASN 187 HD21 0.03 0.02 0.00 -0.04 7.03 7.04 2nzfA1 ASN 187 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 2nzfA1 GLU 188 H 0.17 0.07 -0.17 -0.55 8.60 8.12 2nzfA1 GLU 188 HA 0.06 0.06 0.38 -0.75 4.29 4.04 2nzfA1 GLU 188 HB2 0.04 0.09 -0.03 -0.04 2.09 2.15 2nzfA1 GLU 188 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 2nzfA1 GLU 188 HG2 0.06 0.02 -0.04 -0.04 2.34 2.34 2nzfA1 GLU 188 HG3 0.16 -0.09 0.04 -0.04 2.34 2.41 2nzfA1 TRP 189 H 0.32 0.24 -0.35 -0.55 7.97 7.63 2nzfA1 TRP 189 HA -0.01 0.19 0.49 -0.75 4.62 4.53 2nzfA1 TRP 189 HB2 0.04 0.16 0.08 -0.04 3.23 3.46 2nzfA1 TRP 189 HB3 0.01 0.10 0.05 -0.04 3.23 3.36 2nzfA1 TRP 189 HD1 -0.00 -0.07 0.05 -0.04 7.22 7.15 2nzfA1 TRP 189 HE1 0.02 0.54 0.15 -0.04 10.20 10.86 2nzfA1 TRP 189 HE3 0.03 -0.05 -0.25 -0.04 7.59 7.28 2nzfA1 TRP 189 HZ2 0.04 0.16 -0.07 -0.04 7.44 7.54 2nzfA1 TRP 189 HZ3 0.05 -0.01 -0.12 -0.04 7.13 7.02 2nzfA1 TRP 189 HH2 0.15 0.19 -0.02 -0.04 7.19 7.47 2nzfA1 SER 190 H 0.14 0.28 -0.20 -0.55 8.46 8.14 2nzfA1 SER 190 HA 0.04 0.05 0.51 -0.75 4.49 4.33 2nzfA1 SER 190 HB2 0.03 0.07 0.11 -0.04 3.95 4.12 2nzfA1 SER 190 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 2nzfA1 THR 191 H 0.06 0.20 -0.14 -0.55 8.28 7.85 2nzfA1 THR 191 HA 0.02 0.00 0.46 -0.75 4.39 4.12 2nzfA1 THR 191 HB 0.01 0.09 0.16 -0.04 4.32 4.54 2nzfA1 THR 191 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.14 2nzfA1 SER 192 H 0.05 0.55 -0.20 -0.55 8.46 8.32 2nzfA1 SER 192 HA -0.09 0.22 0.34 -0.75 4.49 4.21 2nzfA1 SER 192 HB2 0.04 0.09 -0.02 -0.04 3.95 4.01 2nzfA1 SER 192 HB3 -0.15 -0.07 -0.35 -0.04 3.93 3.32 2nzfA1 ILE 193 H 0.17 0.64 -0.08 -0.55 8.25 8.42 2nzfA1 ILE 193 HA 0.12 -0.02 0.53 -0.75 4.18 4.05 2nzfA1 ILE 193 HB 0.08 0.10 0.20 -0.04 1.89 2.23 2nzfA1 ILE 193 HG12 0.42 0.15 0.05 -0.04 1.49 2.07 2nzfA1 ILE 193 HG13 0.12 -0.03 -0.03 -0.04 1.21 1.23 2nzfA1 ILE 193 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 2nzfA1 ILE 193 HD13 0.21 0.00 -0.06 -0.04 0.88 0.99 2nzfA1 GLU 194 H 0.04 0.72 0.01 -0.55 8.60 8.83 2nzfA1 GLU 194 HA 0.02 -0.05 0.47 -0.75 4.29 3.98 2nzfA1 GLU 194 HB2 0.01 0.19 0.16 -0.04 2.09 2.41 2nzfA1 GLU 194 HB3 0.00 -0.07 -0.01 -0.04 1.99 1.87 2nzfA1 GLU 194 HG2 0.02 0.23 0.06 -0.04 2.34 2.60 2nzfA1 GLU 194 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.19 2nzfA1 ASN 195 H 0.02 0.62 -0.18 -0.55 8.53 8.44 2nzfA1 ASN 195 HA 0.02 -0.03 0.44 -0.75 4.76 4.44 2nzfA1 ASN 195 HB2 -0.01 0.21 0.22 -0.04 2.88 3.26 2nzfA1 ASN 195 HB3 0.20 -0.11 0.04 -0.04 2.79 2.88 2nzfA1 ASN 195 HD21 -0.06 -0.18 -0.01 -0.04 7.03 6.74 2nzfA1 ASN 195 HD22 -0.13 0.66 0.17 -0.04 7.74 8.39 2nzfA1 VAL 196 H 0.08 0.49 -0.27 -0.55 8.24 8.00 2nzfA1 VAL 196 HA 0.19 -0.01 0.49 -0.75 4.13 4.05 2nzfA1 VAL 196 HB 0.12 0.17 0.16 -0.04 2.12 2.53 2nzfA1 VAL 196 HG13 0.26 -0.03 -0.16 -0.04 0.97 1.00 2nzfA1 VAL 196 HG23 0.16 0.07 -0.00 -0.04 0.95 1.13 2nzfA1 LEU 197 H 0.04 0.56 0.01 -0.55 8.37 8.43 2nzfA1 LEU 197 HA 0.02 0.05 0.36 -0.75 4.35 4.03 2nzfA1 LEU 197 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2nzfA1 LEU 197 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 2nzfA1 LEU 197 HG 0.05 0.03 -0.02 -0.04 1.64 1.65 2nzfA1 LEU 197 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.73 2nzfA1 LEU 197 HD23 0.04 -0.00 0.01 -0.04 0.89 0.89 2nzfA1 LYS 198 H -0.05 0.51 -0.32 -0.55 8.42 8.01 2nzfA1 LYS 198 HA -0.08 0.04 0.52 -0.75 4.32 4.05 2nzfA1 LYS 198 HB2 -0.07 0.10 0.08 -0.04 1.87 1.94 2nzfA1 LYS 198 HB3 -0.10 -0.07 -0.08 -0.04 1.79 1.50 2nzfA1 LYS 198 HG2 -0.05 -0.06 -0.01 -0.04 1.46 1.31 2nzfA1 LYS 198 HG3 -0.03 0.05 -0.01 -0.04 1.46 1.43 2nzfA1 LYS 198 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.59 2nzfA1 LYS 198 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 2nzfA1 LYS 198 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2nzfA1 LYS 198 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 2nzfA1 ARG 199 H -0.30 0.43 -0.21 -0.55 8.46 7.83 2nzfA1 ARG 199 HA -0.48 0.03 0.48 -0.75 4.34 3.61 2nzfA1 ARG 199 HB2 -0.80 0.06 0.10 -0.04 1.90 1.22 2nzfA1 ARG 199 HB3 -1.26 0.03 0.11 -0.04 1.80 0.64 2nzfA1 ARG 199 HG2 -1.87 -0.04 -0.20 -0.04 1.67 -0.48 2nzfA1 ARG 199 HG3 -0.81 -0.03 0.04 -0.04 1.67 0.82 2nzfA1 ARG 199 HD2 -1.80 0.01 -0.04 -0.04 3.22 1.34 2nzfA1 ARG 199 HD3 -1.96 -0.01 -0.09 -0.04 3.22 1.12 2nzfA1 TYR 200 H -0.42 0.59 -0.22 -0.55 8.29 7.69 2nzfA1 TYR 200 HA -0.51 0.08 0.75 -0.75 4.56 4.13 2nzfA1 TYR 200 HB2 -0.45 0.04 0.03 -0.04 3.06 2.65 2nzfA1 TYR 200 HB3 -1.26 -0.05 -0.12 -0.04 2.98 1.51 2nzfA1 TYR 200 HD2 -1.05 0.05 -0.11 -0.04 7.15 6.00 2nzfA1 TYR 200 HE2 -0.42 -0.01 -0.13 -0.04 6.85 6.24 2nzfA1 ARG 201 H -0.09 0.21 -0.08 -0.55 8.46 7.94 2nzfA1 ARG 201 HA -0.01 0.23 0.49 -0.75 4.34 4.30 2nzfA1 ARG 201 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 2nzfA1 ARG 201 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.78 2nzfA1 ARG 201 HG2 -0.09 0.13 -0.16 -0.04 1.67 1.51 2nzfA1 ARG 201 HG3 -0.05 -0.05 0.01 -0.04 1.67 1.54 2nzfA1 ARG 201 HD2 -0.02 0.04 0.04 -0.04 3.22 3.24 2nzfA1 ARG 201 HD3 -0.05 0.01 0.01 -0.04 3.22 3.15 2nzfA1 ASN 202 H 0.08 0.10 -0.28 -0.55 8.53 7.89 2nzfA1 ASN 202 HA 0.10 0.17 0.86 -0.75 4.76 5.13 2nzfA1 ASN 202 HB2 0.08 0.02 -0.11 -0.04 2.88 2.82 2nzfA1 ASN 202 HB3 0.15 -0.02 0.12 -0.04 2.79 3.00 2nzfA1 ASN 202 HD21 0.07 -0.01 -0.12 -0.04 7.03 6.93 2nzfA1 ASN 202 HD22 0.08 0.03 -0.06 -0.04 7.74 7.75 2nzfA1 ILE 203 H 0.13 0.21 0.06 -0.55 8.25 8.10 2nzfA1 ILE 203 HA 0.43 0.22 0.93 -0.75 4.18 5.01 2nzfA1 ILE 203 HB 0.15 -0.17 0.01 -0.04 1.89 1.84 2nzfA1 ILE 203 HG12 0.26 -0.00 -0.31 -0.04 1.49 1.40 2nzfA1 ILE 203 HG13 0.14 0.06 -0.39 -0.04 1.21 0.98 2nzfA1 ILE 203 HG23 0.25 -0.02 -0.32 -0.04 0.93 0.80 2nzfA1 ILE 203 HD13 0.13 0.00 -0.11 -0.04 0.88 0.86 2nzfA1 ASN 204 H 0.10 0.67 0.40 -0.55 8.53 9.16 2nzfA1 ASN 204 HA 0.05 0.05 0.61 -0.75 4.76 4.71 2nzfA1 ASN 204 HB2 -0.01 0.23 0.20 -0.04 2.88 3.26 2nzfA1 ASN 204 HB3 0.01 -0.05 0.06 -0.04 2.79 2.76 2nzfA1 ASN 204 HD21 0.01 -0.09 -0.10 -0.04 7.03 6.82 2nzfA1 ASN 204 HD22 -0.01 0.43 -0.05 -0.04 7.74 8.06 2nzfA1 ALA 205 H 0.04 0.34 0.22 -0.55 8.40 8.46 2nzfA1 ALA 205 HA 0.03 0.35 0.89 -0.75 4.34 4.85 2nzfA1 ALA 205 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.32 2nzfA1 VAL 206 H 0.04 0.57 -0.02 -0.55 8.24 8.28 2nzfA1 VAL 206 HA 0.06 0.34 0.61 -0.75 4.13 4.38 2nzfA1 VAL 206 HB 0.11 0.07 0.07 -0.04 2.12 2.33 2nzfA1 VAL 206 HG13 0.10 -0.02 -0.48 -0.04 0.97 0.53 2nzfA1 VAL 206 HG23 0.08 -0.03 -0.34 -0.04 0.95 0.63 2nzfA1 VAL 207 H 0.03 0.69 0.28 -0.55 8.24 8.70 2nzfA1 VAL 207 HA 0.01 0.19 0.75 -0.75 4.13 4.33 2nzfA1 VAL 207 HB -0.01 -0.17 0.17 -0.04 2.12 2.06 2nzfA1 VAL 207 HG13 -0.04 0.07 -0.09 -0.04 0.97 0.87 2nzfA1 VAL 207 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.74 2nzfA1 PRO 208 HA 0.05 0.07 0.41 -0.51 4.44 4.47 2nzfA1 PRO 208 HB2 0.08 0.05 -0.10 -0.04 2.28 2.27 2nzfA1 PRO 208 HB3 0.08 -0.04 -0.45 -0.04 2.02 1.57 2nzfA1 PRO 208 HG2 0.05 0.10 -0.69 -0.04 2.03 1.44 2nzfA1 PRO 208 HG3 0.05 0.07 -0.22 -0.04 2.03 1.88 2nzfA1 PRO 208 HD2 0.01 0.08 -0.11 -0.04 3.68 3.62 2nzfA1 PRO 208 HD3 0.03 0.17 0.07 -0.04 3.65 3.88 2nzfA1 GLY 209 H 0.02 0.58 0.05 -0.55 8.43 8.54 2nzfA1 GLY 209 HA2 -0.12 0.04 0.33 -0.51 4.01 3.75 2nzfA1 GLY 209 HA3 -0.14 -0.08 0.01 -0.51 4.01 3.29 2nzfA1 HIS 210 H 0.06 0.20 -0.12 -0.55 8.41 7.99 2nzfA1 HIS 210 HA 0.05 0.12 0.54 -0.75 4.63 4.60 2nzfA1 HIS 210 HB2 0.09 -0.12 -0.00 -0.04 3.26 3.18 2nzfA1 HIS 210 HB3 0.10 0.06 0.05 -0.04 3.20 3.37 2nzfA1 HIS 210 HD2 0.07 -0.03 -0.07 -0.04 6.97 6.90 2nzfA1 HIS 210 HE1 0.03 -0.06 -0.08 -0.04 7.75 7.59 2nzfA1 GLY 211 H 0.13 0.15 -0.02 -0.55 8.43 8.14 2nzfA1 GLY 211 HA2 0.09 0.03 0.27 -0.51 4.01 3.88 2nzfA1 GLY 211 HA3 0.09 0.04 0.50 -0.51 4.01 4.14 2nzfA1 GLU 212 H 0.04 -0.00 0.16 -0.55 8.60 8.26 2nzfA1 GLU 212 HA 0.02 0.08 0.19 -0.75 4.29 3.82 2nzfA1 GLU 212 HB2 0.02 -0.10 0.13 -0.04 2.09 2.10 2nzfA1 GLU 212 HB3 0.01 0.09 -0.06 -0.04 1.99 1.98 2nzfA1 GLU 212 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 2nzfA1 GLU 212 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 2nzfA1 VAL 213 H 0.01 0.09 0.18 -0.55 8.24 7.96 2nzfA1 VAL 213 HA 0.01 0.18 0.64 -0.75 4.13 4.20 2nzfA1 VAL 213 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 2nzfA1 VAL 213 HG13 -0.01 0.03 -0.13 -0.04 0.97 0.82 2nzfA1 VAL 213 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.92 2nzfA1 GLY 214 H 0.02 0.73 0.37 -0.55 8.43 9.01 2nzfA1 GLY 214 HA2 0.01 0.22 0.91 -0.51 4.01 4.64 2nzfA1 GLY 214 HA3 0.02 -0.09 0.47 -0.51 4.01 3.90 2nzfA1 ASP 215 H 0.03 0.06 0.22 -0.55 8.40 8.16 2nzfA1 ASP 215 HA 0.05 0.20 0.66 -0.75 4.63 4.79 2nzfA1 ASP 215 HB2 0.05 0.02 0.21 -0.04 2.71 2.94 2nzfA1 ASP 215 HB3 0.03 0.27 0.04 -0.04 2.70 3.00 2nzfA1 LYS 216 H 0.07 0.35 0.08 -0.55 8.42 8.37 2nzfA1 LYS 216 HA 0.08 0.09 0.45 -0.75 4.32 4.18 2nzfA1 LYS 216 HB2 0.07 0.12 0.14 -0.04 1.87 2.16 2nzfA1 LYS 216 HB3 0.05 -0.02 0.10 -0.04 1.79 1.88 2nzfA1 LYS 216 HG2 0.04 -0.07 -0.31 -0.04 1.46 1.08 2nzfA1 LYS 216 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 2nzfA1 LYS 216 HD2 0.04 0.09 0.04 -0.04 1.69 1.82 2nzfA1 LYS 216 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.62 2nzfA1 LYS 216 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.88 2nzfA1 LYS 216 HE3 0.02 0.07 0.00 -0.04 2.99 3.05 2nzfA1 GLY 217 H 0.04 0.06 -0.48 -0.55 8.43 7.50 2nzfA1 GLY 217 HA2 0.04 0.09 0.40 -0.51 4.01 4.02 2nzfA1 GLY 217 HA3 0.03 0.08 0.26 -0.51 4.01 3.86 2nzfA1 LEU 218 H 0.06 0.62 -0.10 -0.55 8.37 8.41 2nzfA1 LEU 218 HA 0.11 0.09 0.49 -0.75 4.35 4.28 2nzfA1 LEU 218 HB2 0.08 0.10 0.04 -0.04 1.64 1.81 2nzfA1 LEU 218 HB3 0.10 0.05 -0.14 -0.04 1.64 1.61 2nzfA1 LEU 218 HG 0.04 -0.15 0.13 -0.04 1.64 1.62 2nzfA1 LEU 218 HD13 0.06 0.06 -0.09 -0.04 0.93 0.91 2nzfA1 LEU 218 HD23 0.04 0.05 0.11 -0.04 0.89 1.04 2nzfA1 LEU 219 H 0.08 0.26 -0.19 -0.55 8.37 7.97 2nzfA1 LEU 219 HA 0.08 0.07 0.54 -0.75 4.35 4.28 2nzfA1 LEU 219 HB2 0.07 0.16 0.10 -0.04 1.64 1.92 2nzfA1 LEU 219 HB3 0.07 0.02 0.01 -0.04 1.64 1.71 2nzfA1 LEU 219 HG 0.09 -0.09 -0.05 -0.04 1.64 1.56 2nzfA1 LEU 219 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 2nzfA1 LEU 219 HD23 0.12 0.01 -0.09 -0.04 0.89 0.89 2nzfA1 LEU 220 H 0.06 0.32 -0.10 -0.55 8.37 8.10 2nzfA1 LEU 220 HA 0.02 0.06 0.54 -0.75 4.35 4.22 2nzfA1 LEU 220 HB2 0.05 0.08 0.11 -0.04 1.64 1.84 2nzfA1 LEU 220 HB3 0.03 -0.00 0.02 -0.04 1.64 1.64 2nzfA1 LEU 220 HG 0.04 0.13 -0.04 -0.04 1.64 1.73 2nzfA1 LEU 220 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 2nzfA1 LEU 220 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 2nzfA1 HIS 221 H 0.14 0.66 -0.07 -0.55 8.41 8.59 2nzfA1 HIS 221 HA -0.02 0.03 0.53 -0.75 4.63 4.40 2nzfA1 HIS 221 HB2 -0.00 -0.01 0.10 -0.04 3.26 3.31 2nzfA1 HIS 221 HB3 0.00 0.14 0.15 -0.04 3.20 3.45 2nzfA1 HIS 221 HD2 0.01 0.06 -0.49 -0.04 6.97 6.50 2nzfA1 HIS 221 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.67 2nzfA1 THR 222 H 0.03 0.57 -0.12 -0.55 8.28 8.21 2nzfA1 THR 222 HA -0.33 0.03 0.45 -0.75 4.39 3.78 2nzfA1 THR 222 HB -0.03 0.07 0.18 -0.04 4.32 4.50 2nzfA1 THR 222 HG23 -0.20 0.05 -0.04 -0.04 1.22 0.98 2nzfA1 LEU 223 H -0.07 0.69 -0.14 -0.55 8.37 8.31 2nzfA1 LEU 223 HA -0.14 -0.02 0.46 -0.75 4.35 3.89 2nzfA1 LEU 223 HB2 -0.03 0.14 0.18 -0.04 1.64 1.89 2nzfA1 LEU 223 HB3 -0.04 -0.05 -0.04 -0.04 1.64 1.47 2nzfA1 LEU 223 HG -0.00 0.16 0.06 -0.04 1.64 1.82 2nzfA1 LEU 223 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2nzfA1 LEU 223 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.89 2nzfA1 ASP 224 H -0.09 0.44 -0.33 -0.55 8.40 7.88 2nzfA1 ASP 224 HA -0.07 -0.00 0.39 -0.75 4.63 4.19 2nzfA1 ASP 224 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 2nzfA1 ASP 224 HB3 -0.06 0.16 0.08 -0.04 2.70 2.84 2nzfA1 LEU 225 H -0.27 0.54 -0.16 -0.55 8.37 7.93 2nzfA1 LEU 225 HA -0.17 0.03 0.38 -0.75 4.35 3.84 2nzfA1 LEU 225 HB2 -0.40 0.12 0.05 -0.04 1.64 1.37 2nzfA1 LEU 225 HB3 -0.27 -0.16 -0.12 -0.04 1.64 1.05 2nzfA1 LEU 225 HG -0.68 0.16 -0.09 -0.04 1.64 0.99 2nzfA1 LEU 225 HD13 -0.35 0.00 -0.30 -0.04 0.93 0.25 2nzfA1 LEU 225 HD23 -0.13 -0.02 -0.28 -0.04 0.89 0.42 2nzfA1 LEU 226 H -0.26 0.37 -0.57 -0.55 8.37 7.36 2nzfA1 LEU 226 HA -0.22 0.00 0.55 -0.75 4.35 3.93 2nzfA1 LEU 226 HB2 -0.23 0.24 0.07 -0.04 1.64 1.69 2nzfA1 LEU 226 HB3 -0.16 -0.04 0.14 -0.04 1.64 1.54 2nzfA1 LEU 226 HG -0.78 0.04 -0.10 -0.04 1.64 0.77 2nzfA1 LEU 226 HD13 -0.62 -0.04 -0.22 -0.04 0.93 0.01 2nzfA1 LEU 226 HD23 -0.40 0.03 0.03 -0.04 0.89 0.51 2nzfA1 LYS 227 H -0.11 0.48 -0.51 -0.55 8.42 7.73 2nzfA1 LYS 227 HA -0.05 0.13 0.59 -0.75 4.32 4.24 2nzfA1 LYS 227 HB2 -0.06 0.29 0.16 -0.04 1.87 2.22 2nzfA1 LYS 227 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.71 2nzfA1 LYS 227 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 2nzfA1 LYS 227 HG3 -0.05 0.06 -0.09 -0.04 1.46 1.34 2nzfA1 LYS 227 HD2 -0.05 0.04 0.01 -0.04 1.69 1.64 2nzfA1 LYS 227 HD3 -0.04 0.00 0.06 -0.04 1.68 1.66 2nzfA1 LYS 227 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 2nzfA1 LYS 227 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84