============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 2 0.900 37.561 87.550 50.134 -99.200 -91.000 TRP 9 1.040 25.272 93.604 65.394 -99.200 -91.000 TRP6 9 1.020 26.226 95.539 66.333 -99.200 -91.000 PHE 45 1.000 22.447 101.965 69.403 -99.200 -91.000 PHE 75 1.000 8.515 109.889 50.177 -99.200 -91.000 PHE 87 1.000 25.245 108.331 59.378 -99.200 -91.000 HIS 91 0.900 28.434 94.769 51.819 -99.200 -91.000 HIS 96 0.900 15.731 88.357 58.789 -99.200 -91.000 TYR 102 0.840 7.578 89.186 63.320 -99.200 -91.000 HIS 103 0.900 7.477 95.761 59.993 -99.200 -91.000 PHE 109 1.000 7.967 97.788 50.435 -99.200 -91.000 PHE 114 1.000 18.883 92.905 44.008 -99.200 -91.000 PHE 116 1.000 15.845 104.400 46.147 -99.200 -91.000 TYR 167 0.840 17.816 78.152 51.799 -99.200 -91.000 TRP 171 1.040 12.389 74.980 57.998 -99.200 -91.000 TRP6 171 1.020 14.490 73.883 58.258 -99.200 -91.000 HIS 188 0.900 23.504 77.956 49.995 -99.200 -91.000 HIS 194 0.900 15.381 80.037 39.019 -99.200 -91.000 TYR 210 0.840 22.323 77.643 56.432 -99.200 -91.000 TYR 222 0.840 25.605 75.133 58.057 -99.200 -91.000 PHE 223 1.000 31.217 79.604 56.890 -99.200 -91.000 PHE 243 1.000 30.110 88.323 62.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw1G1 ARG 2 HA 0.06 -0.15 0.22 -0.75 4.34 3.71 1aw1G1 ARG 2 HB2 0.04 -0.02 0.01 -0.04 1.90 1.89 1aw1G1 ARG 2 HB3 0.05 -0.02 -0.12 -0.04 1.80 1.68 1aw1G1 ARG 2 HG2 0.04 0.01 -0.02 -0.04 1.67 1.67 1aw1G1 ARG 2 HG3 0.04 0.00 0.08 -0.04 1.67 1.75 1aw1G1 ARG 2 HD2 0.05 -0.01 -0.41 -0.04 3.22 2.81 1aw1G1 ARG 2 HD3 0.04 0.10 -0.31 -0.04 3.22 3.01 1aw1G1 HIS 3 H 0.14 0.02 0.08 -0.55 8.41 8.11 1aw1G1 HIS 3 HA -0.02 0.17 0.56 -0.75 4.63 4.59 1aw1G1 HIS 3 HB2 -0.00 -0.05 0.10 -0.04 3.26 3.27 1aw1G1 HIS 3 HB3 0.00 -0.08 0.10 -0.04 3.20 3.18 1aw1G1 HIS 3 HD2 -0.01 -0.06 -0.17 -0.04 6.97 6.68 1aw1G1 HIS 3 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.70 1aw1G1 PRO 4 HA -0.08 0.34 0.59 -0.51 4.44 4.77 1aw1G1 PRO 4 HB2 -0.32 -0.20 -0.04 -0.04 2.28 1.69 1aw1G1 PRO 4 HB3 -0.21 0.09 0.06 -0.04 2.02 1.92 1aw1G1 PRO 4 HG2 -0.38 -0.15 0.18 -0.04 2.03 1.63 1aw1G1 PRO 4 HG3 -0.27 0.12 -0.03 -0.04 2.03 1.81 1aw1G1 PRO 4 HD2 -0.53 0.13 0.31 -0.04 3.68 3.54 1aw1G1 PRO 4 HD3 -0.17 0.27 0.30 -0.04 3.65 4.01 1aw1G1 VAL 5 H -0.05 0.52 0.35 -0.55 8.24 8.51 1aw1G1 VAL 5 HA -0.03 0.16 0.93 -0.75 4.13 4.43 1aw1G1 VAL 5 HB 0.05 -0.09 0.02 -0.04 2.12 2.06 1aw1G1 VAL 5 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.74 1aw1G1 VAL 5 HG23 0.08 0.06 -0.15 -0.04 0.95 0.90 1aw1G1 VAL 6 H -0.05 0.87 0.28 -0.55 8.24 8.79 1aw1G1 VAL 6 HA 0.05 0.08 0.98 -0.75 4.13 4.49 1aw1G1 VAL 6 HB -0.16 0.07 0.11 -0.04 2.12 2.10 1aw1G1 VAL 6 HG13 -0.15 -0.04 -0.20 -0.04 0.97 0.54 1aw1G1 VAL 6 HG23 -0.16 -0.01 -0.16 -0.04 0.95 0.58 1aw1G1 MET 7 H 0.14 0.67 0.30 -0.55 8.47 9.03 1aw1G1 MET 7 HA 0.19 0.31 1.08 -0.75 4.52 5.35 1aw1G1 MET 7 HB2 0.07 0.06 -0.19 -0.04 2.15 2.04 1aw1G1 MET 7 HB3 0.09 -0.04 0.04 -0.04 2.03 2.07 1aw1G1 MET 7 HG2 0.04 -0.12 -0.44 -0.04 2.63 2.07 1aw1G1 MET 7 HG3 0.02 0.06 -0.33 -0.04 2.56 2.27 1aw1G1 MET 7 HE3 -0.03 0.01 -0.30 -0.04 2.10 1.75 1aw1G1 GLY 8 H 0.11 0.64 0.26 -0.55 8.43 8.89 1aw1G1 GLY 8 HA2 0.01 0.16 0.89 -0.51 4.01 4.56 1aw1G1 GLY 8 HA3 -0.34 0.02 0.34 -0.51 4.01 3.52 1aw1G1 ASN 9 H 0.06 0.90 0.28 -0.55 8.53 9.22 1aw1G1 ASN 9 HA -0.03 0.14 0.86 -0.75 4.76 4.97 1aw1G1 ASN 9 HB2 0.01 0.03 -0.04 -0.04 2.88 2.84 1aw1G1 ASN 9 HB3 0.03 0.01 0.10 -0.04 2.79 2.89 1aw1G1 ASN 9 HD21 -0.40 -0.06 -0.03 -0.04 7.03 6.49 1aw1G1 ASN 9 HD22 -0.11 0.01 -0.05 -0.04 7.74 7.54 1aw1G1 TRP 10 H 0.06 0.51 0.12 -0.55 7.97 8.12 1aw1G1 TRP 10 HA -0.09 0.06 0.36 -0.75 4.62 4.19 1aw1G1 TRP 10 HB2 -0.05 0.12 0.11 -0.04 3.23 3.36 1aw1G1 TRP 10 HB3 -0.07 -0.02 0.03 -0.04 3.23 3.13 1aw1G1 TRP 10 HD1 -0.18 -0.10 -0.49 -0.04 7.22 6.41 1aw1G1 TRP 10 HE1 -0.27 0.05 -0.11 -0.04 10.20 9.83 1aw1G1 TRP 10 HE3 -0.07 0.11 0.04 -0.04 7.59 7.63 1aw1G1 TRP 10 HZ2 -0.09 0.04 -0.10 -0.04 7.44 7.25 1aw1G1 TRP 10 HZ3 -0.13 -0.10 0.00 -0.04 7.13 6.86 1aw1G1 TRP 10 HH2 -0.07 0.03 -0.01 -0.04 7.19 7.10 1aw1G1 LYS 11 H 0.07 0.04 -0.31 -0.55 8.42 7.66 1aw1G1 LYS 11 HA -0.00 -0.01 0.23 -0.75 4.32 3.79 1aw1G1 LYS 11 HB2 0.03 0.22 -0.09 -0.04 1.87 1.99 1aw1G1 LYS 11 HB3 0.01 -0.11 0.14 -0.04 1.79 1.79 1aw1G1 LYS 11 HG2 -0.10 -0.04 -0.07 -0.04 1.46 1.21 1aw1G1 LYS 11 HG3 0.01 0.22 -0.37 -0.04 1.46 1.27 1aw1G1 LYS 11 HD2 0.01 0.02 -0.08 -0.04 1.69 1.59 1aw1G1 LYS 11 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1aw1G1 LYS 11 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.78 1aw1G1 LYS 11 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1aw1G1 LEU 12 H 0.04 0.11 0.10 -0.55 8.37 8.07 1aw1G1 LEU 12 HA 0.08 0.11 0.63 -0.75 4.35 4.42 1aw1G1 LEU 12 HB2 0.03 -0.06 0.12 -0.04 1.64 1.69 1aw1G1 LEU 12 HB3 0.03 0.02 0.25 -0.04 1.64 1.90 1aw1G1 LEU 12 HG 0.05 0.02 0.02 -0.04 1.64 1.69 1aw1G1 LEU 12 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 1aw1G1 LEU 12 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1aw1G1 ASN 13 H 0.13 0.54 -0.25 -0.55 8.53 8.41 1aw1G1 ASN 13 HA 0.01 0.09 0.78 -0.75 4.76 4.88 1aw1G1 ASN 13 HB2 -0.01 0.16 0.00 -0.04 2.88 2.99 1aw1G1 ASN 13 HB3 -0.11 -0.08 0.01 -0.04 2.79 2.57 1aw1G1 ASN 13 HD21 0.00 -0.12 -0.14 -0.04 7.03 6.74 1aw1G1 ASN 13 HD22 0.03 0.76 -0.03 -0.04 7.74 8.46 1aw1G1 GLY 14 H -0.06 0.18 0.08 -0.55 8.43 8.08 1aw1G1 GLY 14 HA2 -0.26 -0.02 0.29 -0.51 4.01 3.51 1aw1G1 GLY 14 HA3 -0.14 0.19 0.74 -0.51 4.01 4.29 1aw1G1 SER 15 H -0.50 0.34 0.25 -0.55 8.46 8.00 1aw1G1 SER 15 HA -0.09 0.19 0.42 -0.75 4.49 4.25 1aw1G1 SER 15 HB2 -0.03 0.06 0.19 -0.04 3.95 4.12 1aw1G1 SER 15 HB3 -0.09 0.18 -0.00 -0.04 3.93 3.98 1aw1G1 LYS 16 H 0.06 0.25 0.14 -0.55 8.42 8.31 1aw1G1 LYS 16 HA 0.01 0.09 0.38 -0.75 4.32 4.04 1aw1G1 LYS 16 HB2 0.06 -0.01 0.17 -0.04 1.87 2.05 1aw1G1 LYS 16 HB3 0.06 0.09 0.07 -0.04 1.79 1.97 1aw1G1 LYS 16 HG2 0.23 0.04 0.07 -0.04 1.46 1.76 1aw1G1 LYS 16 HG3 0.30 -0.05 0.10 -0.04 1.46 1.77 1aw1G1 LYS 16 HD2 0.08 -0.00 0.06 -0.04 1.69 1.78 1aw1G1 LYS 16 HD3 0.08 0.04 0.04 -0.04 1.68 1.80 1aw1G1 LYS 16 HE2 0.09 0.01 0.03 -0.04 2.99 3.08 1aw1G1 LYS 16 HE3 0.09 -0.01 0.03 -0.04 2.99 3.06 1aw1G1 GLU 17 H -0.04 0.07 -0.16 -0.55 8.60 7.92 1aw1G1 GLU 17 HA -0.03 0.14 0.38 -0.75 4.29 4.03 1aw1G1 GLU 17 HB2 -0.05 0.00 0.02 -0.04 2.09 2.02 1aw1G1 GLU 17 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 1aw1G1 GLU 17 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1aw1G1 GLU 17 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1aw1G1 MET 18 H -0.13 0.00 -0.20 -0.55 8.47 7.60 1aw1G1 MET 18 HA -0.13 0.08 0.41 -0.75 4.52 4.12 1aw1G1 MET 18 HB2 -0.16 0.01 0.07 -0.04 2.15 2.04 1aw1G1 MET 18 HB3 -0.24 -0.14 0.14 -0.04 2.03 1.75 1aw1G1 MET 18 HG2 -0.25 0.02 0.05 -0.04 2.63 2.42 1aw1G1 MET 18 HG3 -0.23 0.03 -0.01 -0.04 2.56 2.32 1aw1G1 MET 18 HE3 -0.38 0.02 -0.18 -0.04 2.10 1.53 1aw1G1 VAL 19 H -0.20 0.55 -0.09 -0.55 8.24 7.94 1aw1G1 VAL 19 HA 0.01 0.04 0.33 -0.75 4.13 3.75 1aw1G1 VAL 19 HB -0.03 0.08 0.11 -0.04 2.12 2.24 1aw1G1 VAL 19 HG13 0.20 0.01 -0.17 -0.04 0.97 0.97 1aw1G1 VAL 19 HG23 -0.18 -0.01 0.03 -0.04 0.95 0.75 1aw1G1 VAL 20 H -0.01 0.35 -0.07 -0.55 8.24 7.96 1aw1G1 VAL 20 HA 0.04 0.08 0.38 -0.75 4.13 3.88 1aw1G1 VAL 20 HB 0.02 0.02 0.10 -0.04 2.12 2.23 1aw1G1 VAL 20 HG13 0.03 0.06 0.08 -0.04 0.97 1.10 1aw1G1 VAL 20 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 1aw1G1 ASP 21 H -0.04 0.49 -0.10 -0.55 8.40 8.21 1aw1G1 ASP 21 HA -0.01 0.07 0.46 -0.75 4.63 4.39 1aw1G1 ASP 21 HB2 -0.07 0.03 0.13 -0.04 2.71 2.77 1aw1G1 ASP 21 HB3 -0.04 -0.05 -0.02 -0.04 2.70 2.55 1aw1G1 LEU 22 H -0.09 0.62 -0.03 -0.55 8.37 8.33 1aw1G1 LEU 22 HA -0.06 -0.06 0.53 -0.75 4.35 4.01 1aw1G1 LEU 22 HB2 -0.27 -0.02 0.12 -0.04 1.64 1.43 1aw1G1 LEU 22 HB3 -0.21 0.12 0.15 -0.04 1.64 1.67 1aw1G1 LEU 22 HG -0.03 0.03 -0.23 -0.04 1.64 1.37 1aw1G1 LEU 22 HD13 -0.12 0.00 -0.10 -0.04 0.93 0.68 1aw1G1 LEU 22 HD23 -1.00 0.04 -0.06 -0.04 0.89 -0.18 1aw1G1 LEU 23 H 0.07 0.61 -0.06 -0.55 8.37 8.45 1aw1G1 LEU 23 HA 0.14 0.02 0.39 -0.75 4.35 4.14 1aw1G1 LEU 23 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 1aw1G1 LEU 23 HB3 0.10 0.01 -0.01 -0.04 1.64 1.70 1aw1G1 LEU 23 HG 0.34 0.06 0.07 -0.04 1.64 2.07 1aw1G1 LEU 23 HD13 0.10 -0.00 -0.00 -0.04 0.93 0.98 1aw1G1 LEU 23 HD23 0.22 -0.01 -0.06 -0.04 0.89 1.00 1aw1G1 ASN 24 H 0.04 0.58 -0.14 -0.55 8.53 8.47 1aw1G1 ASN 24 HA 0.03 0.08 0.44 -0.75 4.76 4.56 1aw1G1 ASN 24 HB2 0.01 0.10 0.23 -0.04 2.88 3.18 1aw1G1 ASN 24 HB3 0.02 -0.05 -0.00 -0.04 2.79 2.71 1aw1G1 ASN 24 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1aw1G1 ASN 24 HD22 0.01 -0.06 -0.04 -0.04 7.74 7.61 1aw1G1 GLY 25 H 0.02 0.61 -0.09 -0.55 8.43 8.42 1aw1G1 GLY 25 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 1aw1G1 GLY 25 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1aw1G1 LEU 26 H 0.06 0.63 -0.11 -0.55 8.37 8.40 1aw1G1 LEU 26 HA 0.08 -0.02 0.44 -0.75 4.35 4.10 1aw1G1 LEU 26 HB2 0.13 0.08 0.16 -0.04 1.64 1.96 1aw1G1 LEU 26 HB3 0.12 0.09 0.14 -0.04 1.64 1.96 1aw1G1 LEU 26 HG 0.17 0.03 -0.14 -0.04 1.64 1.66 1aw1G1 LEU 26 HD13 0.23 -0.03 0.03 -0.04 0.93 1.12 1aw1G1 LEU 26 HD23 0.36 -0.00 -0.09 -0.04 0.89 1.12 1aw1G1 ASN 27 H 0.06 0.46 -0.30 -0.55 8.53 8.20 1aw1G1 ASN 27 HA 0.04 -0.01 0.29 -0.75 4.76 4.33 1aw1G1 ASN 27 HB2 0.05 0.08 0.14 -0.04 2.88 3.11 1aw1G1 ASN 27 HB3 0.04 0.15 0.09 -0.04 2.79 3.02 1aw1G1 ASN 27 HD21 0.02 0.10 -0.08 -0.04 7.03 7.03 1aw1G1 ASN 27 HD22 0.02 0.01 -0.12 -0.04 7.74 7.61 1aw1G1 ALA 28 H 0.03 0.27 -0.30 -0.55 8.40 7.85 1aw1G1 ALA 28 HA 0.02 0.08 0.59 -0.75 4.34 4.27 1aw1G1 ALA 28 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1aw1G1 GLU 29 H 0.03 0.53 -0.08 -0.55 8.60 8.53 1aw1G1 GLU 29 HA 0.01 0.00 0.41 -0.75 4.29 3.97 1aw1G1 GLU 29 HB2 0.03 0.20 0.15 -0.04 2.09 2.43 1aw1G1 GLU 29 HB3 0.02 -0.09 0.04 -0.04 1.99 1.91 1aw1G1 GLU 29 HG2 0.03 0.26 0.06 -0.04 2.34 2.64 1aw1G1 GLU 29 HG3 0.03 -0.08 -0.12 -0.04 2.34 2.13 1aw1G1 LEU 30 H 0.02 0.33 -0.39 -0.55 8.37 7.78 1aw1G1 LEU 30 HA -0.00 0.12 0.74 -0.75 4.35 4.45 1aw1G1 LEU 30 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 1aw1G1 LEU 30 HB3 -0.00 0.01 0.22 -0.04 1.64 1.83 1aw1G1 LEU 30 HG 0.01 0.02 -0.09 -0.04 1.64 1.55 1aw1G1 LEU 30 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1aw1G1 LEU 30 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1aw1G1 GLU 31 H 0.01 0.33 -0.55 -0.55 8.60 7.85 1aw1G1 GLU 31 HA 0.01 0.08 0.19 -0.75 4.29 3.82 1aw1G1 GLU 31 HB2 0.01 0.42 0.22 -0.04 2.09 2.70 1aw1G1 GLU 31 HB3 0.01 -0.07 0.12 -0.04 1.99 2.00 1aw1G1 GLU 31 HG2 0.01 -0.04 0.20 -0.04 2.34 2.47 1aw1G1 GLU 31 HG3 0.01 0.03 0.12 -0.04 2.34 2.46 1aw1G1 GLY 32 H 0.00 0.02 0.33 -0.55 8.43 8.24 1aw1G1 GLY 32 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 1aw1G1 GLY 32 HA3 0.00 0.01 0.44 -0.51 4.01 3.95 1aw1G1 VAL 33 H -0.00 0.05 0.20 -0.55 8.24 7.94 1aw1G1 VAL 33 HA -0.01 -0.02 0.58 -0.75 4.13 3.93 1aw1G1 VAL 33 HB -0.01 0.14 0.27 -0.04 2.12 2.47 1aw1G1 VAL 33 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 1aw1G1 VAL 33 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.86 1aw1G1 THR 34 H -0.00 0.05 0.26 -0.55 8.28 8.04 1aw1G1 THR 34 HA 0.02 0.28 1.03 -0.75 4.39 4.98 1aw1G1 THR 34 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1aw1G1 THR 34 HG23 0.01 0.03 -0.29 -0.04 1.22 0.93 1aw1G1 GLY 35 H -0.01 -0.04 0.12 -0.55 8.43 7.94 1aw1G1 GLY 35 HA2 0.10 0.19 0.58 -0.51 4.01 4.37 1aw1G1 GLY 35 HA3 -0.04 0.04 0.38 -0.51 4.01 3.88 1aw1G1 VAL 36 H -0.04 0.20 -0.45 -0.55 8.24 7.40 1aw1G1 VAL 36 HA -0.42 0.35 0.80 -0.75 4.13 4.10 1aw1G1 VAL 36 HB -0.12 -0.05 -0.63 -0.04 2.12 1.28 1aw1G1 VAL 36 HG13 -0.24 -0.00 -0.20 -0.04 0.97 0.48 1aw1G1 VAL 36 HG23 -0.12 -0.03 -0.28 -0.04 0.95 0.48 1aw1G1 ASP 37 H -0.08 0.59 0.19 -0.55 8.40 8.56 1aw1G1 ASP 37 HA 0.05 0.14 0.65 -0.75 4.63 4.71 1aw1G1 ASP 37 HB2 0.06 0.09 0.24 -0.04 2.71 3.07 1aw1G1 ASP 37 HB3 -0.00 -0.07 -0.04 -0.04 2.70 2.54 1aw1G1 VAL 38 H -0.01 0.27 0.15 -0.55 8.24 8.10 1aw1G1 VAL 38 HA -0.01 0.30 1.01 -0.75 4.13 4.68 1aw1G1 VAL 38 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 1aw1G1 VAL 38 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 1aw1G1 VAL 38 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.65 1aw1G1 ALA 39 H 0.09 0.63 0.41 -0.55 8.40 8.99 1aw1G1 ALA 39 HA -0.05 0.31 1.06 -0.75 4.34 4.90 1aw1G1 ALA 39 HB3 -0.16 -0.02 -0.12 -0.04 1.41 1.06 1aw1G1 VAL 40 H -0.10 0.69 0.33 -0.55 8.24 8.61 1aw1G1 VAL 40 HA -0.16 0.05 0.89 -0.75 4.13 4.15 1aw1G1 VAL 40 HB -0.02 0.08 -0.11 -0.04 2.12 2.03 1aw1G1 VAL 40 HG13 -0.43 -0.02 -0.10 -0.04 0.97 0.38 1aw1G1 VAL 40 HG23 0.16 -0.00 -0.06 -0.04 0.95 1.01 1aw1G1 ALA 41 H -0.56 0.45 0.19 -0.55 8.40 7.93 1aw1G1 ALA 41 HA -0.32 0.31 0.74 -0.75 4.34 4.32 1aw1G1 ALA 41 HB3 -0.16 -0.04 -0.07 -0.04 1.41 1.09 1aw1G1 PRO 42 HA -0.40 0.16 0.74 -0.51 4.44 4.43 1aw1G1 PRO 42 HB2 -0.09 0.00 0.04 -0.04 2.28 2.19 1aw1G1 PRO 42 HB3 -1.42 -0.01 0.01 -0.04 2.02 0.55 1aw1G1 PRO 42 HG2 -0.23 0.01 -0.15 -0.04 2.03 1.61 1aw1G1 PRO 42 HG3 -0.41 0.05 -0.05 -0.04 2.03 1.58 1aw1G1 PRO 42 HD2 -0.33 0.38 0.20 -0.04 3.68 3.90 1aw1G1 PRO 42 HD3 -0.66 0.09 -0.21 -0.04 3.65 2.84 1aw1G1 PRO 43 HA 0.01 0.05 0.55 -0.51 4.44 4.54 1aw1G1 PRO 43 HB2 0.24 -0.13 0.01 -0.04 2.28 2.35 1aw1G1 PRO 43 HB3 0.10 0.02 0.08 -0.04 2.02 2.18 1aw1G1 PRO 43 HG2 0.30 0.05 -0.01 -0.04 2.03 2.33 1aw1G1 PRO 43 HG3 0.17 0.40 0.20 -0.04 2.03 2.75 1aw1G1 PRO 43 HD2 0.44 -0.03 0.23 -0.04 3.68 4.28 1aw1G1 PRO 43 HD3 0.37 0.19 0.24 -0.04 3.65 4.41 1aw1G1 ALA 44 H -0.05 0.14 0.15 -0.55 8.40 8.10 1aw1G1 ALA 44 HA -0.12 0.12 0.38 -0.75 4.34 3.97 1aw1G1 ALA 44 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1aw1G1 LEU 45 H -0.16 0.07 -0.26 -0.55 8.37 7.47 1aw1G1 LEU 45 HA -0.27 0.09 0.38 -0.75 4.35 3.79 1aw1G1 LEU 45 HB2 -0.39 -0.04 -0.01 -0.04 1.64 1.16 1aw1G1 LEU 45 HB3 -0.92 0.01 -0.11 -0.04 1.64 0.59 1aw1G1 LEU 45 HG -0.28 0.01 0.00 -0.04 1.64 1.34 1aw1G1 LEU 45 HD13 -0.15 0.00 -0.00 -0.04 0.93 0.75 1aw1G1 LEU 45 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.72 1aw1G1 PHE 46 H -0.12 0.58 -0.41 -0.55 8.34 7.84 1aw1G1 PHE 46 HA -0.06 0.13 0.95 -0.75 4.62 4.89 1aw1G1 PHE 46 HB2 0.02 0.12 0.04 -0.04 3.15 3.29 1aw1G1 PHE 46 HB3 0.04 -0.06 0.13 -0.04 3.06 3.12 1aw1G1 PHE 46 HD2 0.05 0.06 -0.06 -0.04 7.28 7.28 1aw1G1 PHE 46 HE2 0.03 0.03 -0.18 -0.04 7.38 7.22 1aw1G1 PHE 46 HZ 0.02 0.03 -0.18 -0.04 7.32 7.14 1aw1G1 VAL 47 H -0.19 0.48 -0.12 -0.55 8.24 7.86 1aw1G1 VAL 47 HA -0.15 0.10 0.46 -0.75 4.13 3.79 1aw1G1 VAL 47 HB -0.42 0.07 0.15 -0.04 2.12 1.87 1aw1G1 VAL 47 HG13 -0.30 0.02 -0.08 -0.04 0.97 0.56 1aw1G1 VAL 47 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.77 1aw1G1 ASP 48 H -0.33 0.15 -0.17 -0.55 8.40 7.50 1aw1G1 ASP 48 HA -0.02 0.17 0.47 -0.75 4.63 4.50 1aw1G1 ASP 48 HB2 -0.28 0.05 0.08 -0.04 2.71 2.52 1aw1G1 ASP 48 HB3 -0.08 -0.04 0.09 -0.04 2.70 2.62 1aw1G1 LEU 49 H 0.03 0.10 -0.12 -0.55 8.37 7.83 1aw1G1 LEU 49 HA 0.07 0.07 0.46 -0.75 4.35 4.19 1aw1G1 LEU 49 HB2 0.18 -0.02 0.15 -0.04 1.64 1.91 1aw1G1 LEU 49 HB3 0.17 0.07 -0.02 -0.04 1.64 1.82 1aw1G1 LEU 49 HG 0.12 0.01 0.07 -0.04 1.64 1.79 1aw1G1 LEU 49 HD13 0.15 -0.01 0.06 -0.04 0.93 1.08 1aw1G1 LEU 49 HD23 0.07 0.01 0.06 -0.04 0.89 0.99 1aw1G1 ALA 50 H 0.04 0.45 -0.35 -0.55 8.40 8.00 1aw1G1 ALA 50 HA 0.06 -0.02 0.42 -0.75 4.34 4.04 1aw1G1 ALA 50 HB3 -0.06 0.03 0.08 -0.04 1.41 1.43 1aw1G1 GLU 51 H 0.03 0.45 -0.10 -0.55 8.60 8.44 1aw1G1 GLU 51 HA 0.04 0.08 0.48 -0.75 4.29 4.14 1aw1G1 GLU 51 HB2 0.13 0.13 0.22 -0.04 2.09 2.54 1aw1G1 GLU 51 HB3 0.15 0.01 0.25 -0.04 1.99 2.36 1aw1G1 GLU 51 HG2 0.06 -0.10 -0.24 -0.04 2.34 2.02 1aw1G1 GLU 51 HG3 0.07 0.11 0.05 -0.04 2.34 2.52 1aw1G1 ARG 52 H 0.07 0.52 -0.07 -0.55 8.46 8.43 1aw1G1 ARG 52 HA 0.05 0.04 0.37 -0.75 4.34 4.05 1aw1G1 ARG 52 HB2 0.06 0.03 0.14 -0.04 1.90 2.09 1aw1G1 ARG 52 HB3 0.05 -0.04 0.03 -0.04 1.80 1.79 1aw1G1 ARG 52 HG2 0.07 0.01 0.06 -0.04 1.67 1.77 1aw1G1 ARG 52 HG3 0.08 0.14 -0.00 -0.04 1.67 1.84 1aw1G1 ARG 52 HD2 0.05 0.01 0.01 -0.04 3.22 3.24 1aw1G1 ARG 52 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.21 1aw1G1 THR 53 H 0.05 0.46 -0.21 -0.55 8.28 8.04 1aw1G1 THR 53 HA 0.04 0.01 0.45 -0.75 4.39 4.14 1aw1G1 THR 53 HB 0.06 0.08 0.14 -0.04 4.32 4.55 1aw1G1 THR 53 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.14 1aw1G1 LEU 54 H 0.04 0.60 -0.04 -0.55 8.37 8.43 1aw1G1 LEU 54 HA 0.03 -0.05 0.37 -0.75 4.35 3.95 1aw1G1 LEU 54 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1aw1G1 LEU 54 HB3 0.02 0.06 0.01 -0.04 1.64 1.70 1aw1G1 LEU 54 HG 0.04 0.02 0.08 -0.04 1.64 1.74 1aw1G1 LEU 54 HD13 0.00 0.03 -0.15 -0.04 0.93 0.77 1aw1G1 LEU 54 HD23 0.05 -0.04 -0.03 -0.04 0.89 0.82 1aw1G1 THR 55 H 0.03 0.56 -0.25 -0.55 8.28 8.07 1aw1G1 THR 55 HA 0.02 0.08 0.49 -0.75 4.39 4.22 1aw1G1 THR 55 HB 0.03 0.05 0.18 -0.04 4.32 4.54 1aw1G1 THR 55 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1aw1G1 GLU 56 H 0.03 0.56 0.02 -0.55 8.60 8.66 1aw1G1 GLU 56 HA 0.02 -0.02 0.36 -0.75 4.29 3.89 1aw1G1 GLU 56 HB2 0.02 -0.01 0.18 -0.04 2.09 2.25 1aw1G1 GLU 56 HB3 0.02 0.09 0.18 -0.04 1.99 2.24 1aw1G1 GLU 56 HG2 0.02 0.03 -0.20 -0.04 2.34 2.14 1aw1G1 GLU 56 HG3 0.02 -0.04 0.08 -0.04 2.34 2.36 1aw1G1 ALA 57 H 0.02 0.36 -0.43 -0.55 8.40 7.81 1aw1G1 ALA 57 HA 0.02 0.07 0.64 -0.75 4.34 4.32 1aw1G1 ALA 57 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 1aw1G1 GLY 58 H 0.02 0.46 -0.19 -0.55 8.43 8.16 1aw1G1 GLY 58 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1aw1G1 GLY 58 HA3 0.01 -0.03 0.49 -0.51 4.01 3.97 1aw1G1 SER 59 H 0.02 0.40 0.00 -0.55 8.46 8.33 1aw1G1 SER 59 HA 0.02 0.07 0.41 -0.75 4.49 4.23 1aw1G1 SER 59 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1aw1G1 SER 59 HB3 0.03 0.03 0.12 -0.04 3.93 4.06 1aw1G1 ALA 60 H 0.02 0.09 0.19 -0.55 8.40 8.14 1aw1G1 ALA 60 HA 0.01 0.20 0.71 -0.75 4.34 4.51 1aw1G1 ALA 60 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1aw1G1 ILE 61 H 0.02 -0.09 -0.08 -0.55 8.25 7.56 1aw1G1 ILE 61 HA 0.02 0.12 0.54 -0.75 4.18 4.10 1aw1G1 ILE 61 HB 0.04 -0.04 0.02 -0.04 1.89 1.87 1aw1G1 ILE 61 HG12 0.07 0.03 -0.01 -0.04 1.49 1.54 1aw1G1 ILE 61 HG13 0.04 -0.08 0.07 -0.04 1.21 1.20 1aw1G1 ILE 61 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 1aw1G1 ILE 61 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.85 1aw1G1 ILE 62 H -0.04 0.62 0.47 -0.55 8.25 8.76 1aw1G1 ILE 62 HA -0.04 0.15 0.70 -0.75 4.18 4.24 1aw1G1 ILE 62 HB -0.20 -0.14 0.13 -0.04 1.89 1.63 1aw1G1 ILE 62 HG12 -0.06 0.08 0.04 -0.04 1.49 1.50 1aw1G1 ILE 62 HG13 -0.07 0.10 0.16 -0.04 1.21 1.36 1aw1G1 ILE 62 HG23 -0.29 0.01 -0.04 -0.04 0.93 0.57 1aw1G1 ILE 62 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.57 1aw1G1 LEU 63 H -0.03 0.28 0.23 -0.55 8.37 8.29 1aw1G1 LEU 63 HA -0.10 0.14 0.94 -0.75 4.35 4.57 1aw1G1 LEU 63 HB2 -0.03 0.04 -0.03 -0.04 1.64 1.58 1aw1G1 LEU 63 HB3 -0.01 0.09 -0.00 -0.04 1.64 1.67 1aw1G1 LEU 63 HG -0.06 0.01 -0.08 -0.04 1.64 1.46 1aw1G1 LEU 63 HD13 -0.14 -0.02 0.03 -0.04 0.93 0.76 1aw1G1 LEU 63 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1aw1G1 GLY 64 H -0.15 0.58 0.47 -0.55 8.43 8.79 1aw1G1 GLY 64 HA2 -0.01 -0.00 0.90 -0.51 4.01 4.39 1aw1G1 GLY 64 HA3 -0.04 0.10 0.44 -0.51 4.01 4.00 1aw1G1 ALA 65 H -0.05 0.50 0.39 -0.55 8.40 8.70 1aw1G1 ALA 65 HA -0.12 0.21 0.77 -0.75 4.34 4.45 1aw1G1 ALA 65 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.28 1aw1G1 GLN 66 H -0.07 0.16 0.16 -0.55 8.47 8.17 1aw1G1 GLN 66 HA -0.06 0.14 0.56 -0.75 4.36 4.25 1aw1G1 GLN 66 HB2 -0.05 -0.02 0.05 -0.04 2.15 2.10 1aw1G1 GLN 66 HB3 -0.06 -0.07 0.11 -0.04 2.02 1.96 1aw1G1 GLN 66 HG2 -0.08 -0.00 -0.11 -0.04 2.40 2.17 1aw1G1 GLN 66 HG3 -0.08 0.14 -0.12 -0.04 2.39 2.29 1aw1G1 GLN 66 HE21 0.01 -0.00 -0.18 -0.04 6.97 6.75 1aw1G1 GLN 66 HE22 -0.03 -0.00 -0.05 -0.04 7.69 7.57 1aw1G1 ASN 67 H -0.05 0.20 -0.09 -0.55 8.53 8.04 1aw1G1 ASN 67 HA -0.05 0.34 0.56 -0.75 4.76 4.86 1aw1G1 ASN 67 HB2 -0.04 0.15 -0.17 -0.04 2.88 2.77 1aw1G1 ASN 67 HB3 -0.05 -0.11 -0.22 -0.04 2.79 2.37 1aw1G1 ASN 67 HD21 -0.07 0.04 -0.08 -0.04 7.03 6.88 1aw1G1 ASN 67 HD22 -0.07 -0.06 -0.12 -0.04 7.74 7.45 1aw1G1 THR 68 H -0.07 0.27 0.20 -0.55 8.28 8.12 1aw1G1 THR 68 HA -0.02 0.07 0.55 -0.75 4.39 4.23 1aw1G1 THR 68 HB -0.04 0.01 -0.19 -0.04 4.32 4.06 1aw1G1 THR 68 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.94 1aw1G1 ASP 69 H 0.02 0.47 0.23 -0.55 8.40 8.58 1aw1G1 ASP 69 HA -0.04 0.18 0.91 -0.75 4.63 4.93 1aw1G1 ASP 69 HB2 0.01 0.18 0.19 -0.04 2.71 3.05 1aw1G1 ASP 69 HB3 -0.03 -0.12 0.19 -0.04 2.70 2.70 1aw1G1 LEU 70 H -0.09 0.10 0.11 -0.55 8.37 7.94 1aw1G1 LEU 70 HA -0.32 0.30 0.82 -0.75 4.35 4.40 1aw1G1 LEU 70 HB2 -0.25 -0.01 0.08 -0.04 1.64 1.42 1aw1G1 LEU 70 HB3 -0.40 0.06 0.14 -0.04 1.64 1.39 1aw1G1 LEU 70 HG 0.07 -0.08 -0.01 -0.04 1.64 1.57 1aw1G1 LEU 70 HD13 0.16 0.00 -0.00 -0.04 0.93 1.05 1aw1G1 LEU 70 HD23 -0.09 0.05 -0.33 -0.04 0.89 0.48 1aw1G1 ASN 71 H -0.12 0.19 -0.23 -0.55 8.53 7.83 1aw1G1 ASN 71 HA -0.29 0.24 0.96 -0.75 4.76 4.93 1aw1G1 ASN 71 HB2 -0.53 -0.05 -0.16 -0.04 2.88 2.10 1aw1G1 ASN 71 HB3 -0.27 0.05 -0.04 -0.04 2.79 2.48 1aw1G1 ASN 71 HD21 -0.92 0.04 -0.15 -0.04 7.03 5.96 1aw1G1 ASN 71 HD22 -1.13 -0.06 -0.17 -0.04 7.74 6.33 1aw1G1 ASN 72 H 0.17 0.19 0.16 -0.55 8.53 8.50 1aw1G1 ASN 72 HA 0.13 0.02 0.75 -0.75 4.76 4.90 1aw1G1 ASN 72 HB2 0.14 0.04 0.12 -0.04 2.88 3.14 1aw1G1 ASN 72 HB3 0.07 0.02 -0.03 -0.04 2.79 2.81 1aw1G1 ASN 72 HD21 -0.16 0.12 -0.04 -0.04 7.03 6.91 1aw1G1 ASN 72 HD22 0.05 0.03 -0.01 -0.04 7.74 7.78 1aw1G1 SER 73 H 0.12 0.21 0.11 -0.55 8.46 8.35 1aw1G1 SER 73 HA 0.13 0.14 0.38 -0.75 4.49 4.39 1aw1G1 SER 73 HB2 0.08 -0.05 0.11 -0.04 3.95 4.05 1aw1G1 SER 73 HB3 0.07 0.14 -0.10 -0.04 3.93 4.00 1aw1G1 GLY 74 H 0.11 0.19 0.12 -0.55 8.43 8.31 1aw1G1 GLY 74 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 1aw1G1 GLY 74 HA3 0.24 0.24 0.93 -0.51 4.01 4.92 1aw1G1 ALA 75 H -0.41 0.20 0.06 -0.55 8.40 7.70 1aw1G1 ALA 75 HA -0.18 0.11 0.56 -0.75 4.34 4.07 1aw1G1 ALA 75 HB3 -0.28 0.02 0.14 -0.04 1.41 1.25 1aw1G1 PHE 76 H 0.01 0.42 -0.17 -0.55 8.34 8.06 1aw1G1 PHE 76 HA 0.01 0.18 0.73 -0.75 4.62 4.78 1aw1G1 PHE 76 HB2 0.02 -0.02 -0.05 -0.04 3.15 3.05 1aw1G1 PHE 76 HB3 0.01 0.02 -0.03 -0.04 3.06 3.02 1aw1G1 PHE 76 HD2 0.01 0.01 -0.35 -0.04 7.28 6.91 1aw1G1 PHE 76 HE2 -0.00 0.10 -0.05 -0.04 7.38 7.39 1aw1G1 PHE 76 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 1aw1G1 THR 77 H 0.02 0.16 -0.05 -0.55 8.28 7.85 1aw1G1 THR 77 HA 0.04 0.01 0.50 -0.75 4.39 4.19 1aw1G1 THR 77 HB 0.02 0.02 0.09 -0.04 4.32 4.41 1aw1G1 THR 77 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1aw1G1 GLY 78 H 0.04 0.13 0.18 -0.55 8.43 8.23 1aw1G1 GLY 78 HA2 0.02 -0.01 0.31 -0.51 4.01 3.83 1aw1G1 GLY 78 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 1aw1G1 ASP 79 H 0.08 0.33 -0.29 -0.55 8.40 7.98 1aw1G1 ASP 79 HA 0.04 0.11 0.52 -0.75 4.63 4.54 1aw1G1 ASP 79 HB2 0.13 0.18 -0.05 -0.04 2.71 2.92 1aw1G1 ASP 79 HB3 0.03 -0.02 -0.11 -0.04 2.70 2.56 1aw1G1 MET 80 H 0.02 0.10 0.10 -0.55 8.47 8.14 1aw1G1 MET 80 HA 0.01 0.12 0.63 -0.75 4.52 4.53 1aw1G1 MET 80 HB2 -0.01 -0.10 0.04 -0.04 2.15 2.05 1aw1G1 MET 80 HB3 -0.01 0.08 -0.09 -0.04 2.03 1.97 1aw1G1 MET 80 HG2 -0.01 0.03 -0.13 -0.04 2.63 2.48 1aw1G1 MET 80 HG3 -0.03 -0.02 -0.15 -0.04 2.56 2.32 1aw1G1 MET 80 HE3 -0.05 0.03 0.01 -0.04 2.10 2.04 1aw1G1 SER 81 H 0.04 0.17 0.16 -0.55 8.46 8.28 1aw1G1 SER 81 HA 0.08 0.43 1.01 -0.75 4.49 5.25 1aw1G1 SER 81 HB2 0.07 0.11 -0.07 -0.04 3.95 4.02 1aw1G1 SER 81 HB3 0.05 -0.06 0.18 -0.04 3.93 4.06 1aw1G1 PRO 82 HA -0.06 0.06 0.35 -0.51 4.44 4.28 1aw1G1 PRO 82 HB2 -0.32 0.03 -0.02 -0.04 2.28 1.93 1aw1G1 PRO 82 HB3 -0.25 0.13 -0.00 -0.04 2.02 1.86 1aw1G1 PRO 82 HG2 -0.40 0.10 -0.08 -0.04 2.03 1.61 1aw1G1 PRO 82 HG3 -0.06 0.03 -0.01 -0.04 2.03 1.95 1aw1G1 PRO 82 HD2 0.18 0.11 0.02 -0.04 3.68 3.95 1aw1G1 PRO 82 HD3 0.12 0.24 0.26 -0.04 3.65 4.23 1aw1G1 ALA 83 H -0.03 0.10 -0.19 -0.55 8.40 7.74 1aw1G1 ALA 83 HA -0.06 0.20 0.48 -0.75 4.34 4.21 1aw1G1 ALA 83 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 1aw1G1 MET 84 H 0.03 0.15 -0.20 -0.55 8.47 7.90 1aw1G1 MET 84 HA 0.03 0.08 0.46 -0.75 4.52 4.34 1aw1G1 MET 84 HB2 0.08 0.07 0.15 -0.04 2.15 2.41 1aw1G1 MET 84 HB3 0.15 -0.02 0.04 -0.04 2.03 2.16 1aw1G1 MET 84 HG2 0.05 0.02 0.03 -0.04 2.63 2.68 1aw1G1 MET 84 HG3 0.05 0.02 0.10 -0.04 2.56 2.69 1aw1G1 MET 84 HE3 0.06 0.03 0.03 -0.04 2.10 2.17 1aw1G1 LEU 85 H 0.04 0.39 -0.11 -0.55 8.37 8.15 1aw1G1 LEU 85 HA 0.19 -0.02 0.45 -0.75 4.35 4.22 1aw1G1 LEU 85 HB2 -0.00 0.11 0.11 -0.04 1.64 1.81 1aw1G1 LEU 85 HB3 0.01 0.07 -0.10 -0.04 1.64 1.58 1aw1G1 LEU 85 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 1aw1G1 LEU 85 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1aw1G1 LEU 85 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1aw1G1 LYS 86 H -0.01 0.51 -0.18 -0.55 8.42 8.19 1aw1G1 LYS 86 HA -0.01 0.13 0.36 -0.75 4.32 4.05 1aw1G1 LYS 86 HB2 -0.05 0.05 0.16 -0.04 1.87 2.00 1aw1G1 LYS 86 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.62 1aw1G1 LYS 86 HG2 -0.05 -0.00 0.04 -0.04 1.46 1.41 1aw1G1 LYS 86 HG3 -0.05 0.03 0.03 -0.04 1.46 1.43 1aw1G1 LYS 86 HD2 -0.10 0.16 -0.02 -0.04 1.69 1.69 1aw1G1 LYS 86 HD3 -0.09 -0.05 -0.07 -0.04 1.68 1.43 1aw1G1 LYS 86 HE2 -0.08 -0.14 0.02 -0.04 2.99 2.75 1aw1G1 LYS 86 HE3 -0.06 -0.08 0.02 -0.04 2.99 2.83 1aw1G1 GLU 87 H -0.06 0.26 -0.59 -0.55 8.60 7.66 1aw1G1 GLU 87 HA -0.16 0.10 0.64 -0.75 4.29 4.11 1aw1G1 GLU 87 HB2 -0.35 0.17 0.12 -0.04 2.09 1.99 1aw1G1 GLU 87 HB3 -0.56 -0.07 0.00 -0.04 1.99 1.32 1aw1G1 GLU 87 HG2 -0.14 0.01 0.06 -0.04 2.34 2.23 1aw1G1 GLU 87 HG3 -0.12 0.07 0.05 -0.04 2.34 2.30 1aw1G1 PHE 88 H 0.05 0.50 -0.23 -0.55 8.34 8.11 1aw1G1 PHE 88 HA -0.02 0.15 0.83 -0.75 4.62 4.83 1aw1G1 PHE 88 HB2 -0.03 0.08 0.12 -0.04 3.15 3.28 1aw1G1 PHE 88 HB3 -0.02 -0.02 0.11 -0.04 3.06 3.08 1aw1G1 PHE 88 HD2 -0.02 0.11 0.06 -0.04 7.28 7.38 1aw1G1 PHE 88 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.26 1aw1G1 PHE 88 HZ -0.02 -0.05 -0.02 -0.04 7.32 7.19 1aw1G1 GLY 89 H 0.01 0.30 -0.37 -0.55 8.43 7.82 1aw1G1 GLY 89 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 1aw1G1 GLY 89 HA3 0.03 0.08 0.59 -0.51 4.01 4.20 1aw1G1 ALA 90 H 0.08 0.15 -0.29 -0.55 8.40 7.80 1aw1G1 ALA 90 HA 0.01 0.12 0.30 -0.75 4.34 4.02 1aw1G1 ALA 90 HB3 0.01 -0.05 -0.16 -0.04 1.41 1.17 1aw1G1 THR 91 H 0.07 0.59 0.43 -0.55 8.28 8.81 1aw1G1 THR 91 HA -0.01 0.25 1.13 -0.75 4.39 5.01 1aw1G1 THR 91 HB 0.01 -0.03 0.02 -0.04 4.32 4.29 1aw1G1 THR 91 HG23 0.02 0.07 -0.19 -0.04 1.22 1.09 1aw1G1 HIS 92 H 0.22 0.20 0.22 -0.55 8.41 8.51 1aw1G1 HIS 92 HA -0.06 0.42 0.84 -0.75 4.63 5.08 1aw1G1 HIS 92 HB2 -0.04 -0.09 0.02 -0.04 3.26 3.12 1aw1G1 HIS 92 HB3 -0.03 -0.02 -0.11 -0.04 3.20 2.99 1aw1G1 HIS 92 HD2 -0.00 -0.03 -0.17 -0.04 6.97 6.72 1aw1G1 HIS 92 HE1 -0.02 0.06 -0.08 -0.04 7.75 7.67 1aw1G1 ILE 93 H -0.08 0.72 0.16 -0.55 8.25 8.49 1aw1G1 ILE 93 HA -0.03 0.06 1.00 -0.75 4.18 4.45 1aw1G1 ILE 93 HB -0.09 0.01 -0.09 -0.04 1.89 1.67 1aw1G1 ILE 93 HG12 -0.08 0.17 -0.39 -0.04 1.49 1.14 1aw1G1 ILE 93 HG13 -0.08 -0.01 -0.25 -0.04 1.21 0.83 1aw1G1 ILE 93 HG23 -0.06 -0.00 -0.44 -0.04 0.93 0.39 1aw1G1 ILE 93 HD13 -0.04 0.02 -0.54 -0.04 0.88 0.28 1aw1G1 ILE 94 H -0.03 0.57 0.19 -0.55 8.25 8.43 1aw1G1 ILE 94 HA 0.01 0.15 0.50 -0.75 4.18 4.08 1aw1G1 ILE 94 HB -0.01 -0.00 0.13 -0.04 1.89 1.96 1aw1G1 ILE 94 HG12 0.03 0.01 -0.09 -0.04 1.49 1.40 1aw1G1 ILE 94 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.22 1aw1G1 ILE 94 HG23 0.07 -0.04 -0.11 -0.04 0.93 0.81 1aw1G1 ILE 94 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1aw1G1 ILE 95 H 0.01 0.65 0.37 -0.55 8.25 8.73 1aw1G1 ILE 95 HA -0.02 0.08 0.73 -0.75 4.18 4.21 1aw1G1 ILE 95 HB -0.05 -0.06 0.08 -0.04 1.89 1.82 1aw1G1 ILE 95 HG12 0.01 0.08 -0.05 -0.04 1.49 1.49 1aw1G1 ILE 95 HG13 0.05 -0.07 -0.13 -0.04 1.21 1.03 1aw1G1 ILE 95 HG23 -0.06 0.02 -0.30 -0.04 0.93 0.55 1aw1G1 ILE 95 HD13 0.05 0.04 -0.18 -0.04 0.88 0.76 1aw1G1 GLY 96 H -0.01 0.14 0.15 -0.55 8.43 8.16 1aw1G1 GLY 96 HA2 0.01 0.02 0.31 -0.51 4.01 3.83 1aw1G1 GLY 96 HA3 0.00 0.21 0.54 -0.51 4.01 4.26 1aw1G1 HIS 97 H 0.11 0.08 -0.24 -0.55 8.41 7.82 1aw1G1 HIS 97 HA -0.04 0.12 0.24 -0.75 4.63 4.19 1aw1G1 HIS 97 HB2 -0.02 0.17 0.03 -0.04 3.26 3.41 1aw1G1 HIS 97 HB3 0.00 -0.15 0.02 -0.04 3.20 3.03 1aw1G1 HIS 97 HD2 -0.03 0.11 -0.03 -0.04 6.97 6.97 1aw1G1 HIS 97 HE1 -0.03 0.04 0.01 -0.04 7.75 7.72 1aw1G1 SER 98 H -0.59 0.19 0.14 -0.55 8.46 7.65 1aw1G1 SER 98 HA -0.09 0.17 0.40 -0.75 4.49 4.21 1aw1G1 SER 98 HB2 -0.14 0.01 0.01 -0.04 3.95 3.78 1aw1G1 SER 98 HB3 -0.19 0.09 0.07 -0.04 3.93 3.85 1aw1G1 GLU 99 H 0.44 0.10 -0.20 -0.55 8.60 8.39 1aw1G1 GLU 99 HA -0.28 0.11 0.40 -0.75 4.29 3.75 1aw1G1 GLU 99 HB2 0.19 0.00 0.03 -0.04 2.09 2.26 1aw1G1 GLU 99 HB3 0.31 0.07 0.03 -0.04 1.99 2.36 1aw1G1 GLU 99 HG2 0.14 0.07 0.00 -0.04 2.34 2.50 1aw1G1 GLU 99 HG3 0.31 -0.11 0.04 -0.04 2.34 2.54 1aw1G1 ARG 100 H 0.16 0.17 -0.33 -0.55 8.46 7.90 1aw1G1 ARG 100 HA 0.37 0.09 0.45 -0.75 4.34 4.50 1aw1G1 ARG 100 HB2 0.10 0.08 0.01 -0.04 1.90 2.05 1aw1G1 ARG 100 HB3 0.13 0.04 -0.05 -0.04 1.80 1.87 1aw1G1 ARG 100 HG2 0.16 -0.04 -0.08 -0.04 1.67 1.67 1aw1G1 ARG 100 HG3 0.09 -0.02 0.00 -0.04 1.67 1.70 1aw1G1 ARG 100 HD2 -0.02 0.07 0.01 -0.04 3.22 3.25 1aw1G1 ARG 100 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 1aw1G1 ARG 101 H 0.05 0.57 -0.10 -0.55 8.46 8.42 1aw1G1 ARG 101 HA 0.07 0.01 0.46 -0.75 4.34 4.12 1aw1G1 ARG 101 HB2 -0.03 -0.03 0.10 -0.04 1.90 1.90 1aw1G1 ARG 101 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.75 1aw1G1 ARG 101 HG2 0.03 0.17 0.04 -0.04 1.67 1.87 1aw1G1 ARG 101 HG3 0.02 -0.05 -0.10 -0.04 1.67 1.50 1aw1G1 ARG 101 HD2 -0.04 0.37 -0.02 -0.04 3.22 3.49 1aw1G1 ARG 101 HD3 -0.03 -0.12 -0.02 -0.04 3.22 3.01 1aw1G1 GLU 102 H -0.09 0.34 -0.49 -0.55 8.60 7.81 1aw1G1 GLU 102 HA -0.06 0.20 0.85 -0.75 4.29 4.53 1aw1G1 GLU 102 HB2 -0.19 -0.05 0.02 -0.04 2.09 1.83 1aw1G1 GLU 102 HB3 -0.53 -0.01 0.13 -0.04 1.99 1.54 1aw1G1 GLU 102 HG2 -0.19 0.06 -0.52 -0.04 2.34 1.64 1aw1G1 GLU 102 HG3 -0.09 -0.01 -0.01 -0.04 2.34 2.19 1aw1G1 TYR 103 H -0.23 0.67 0.19 -0.55 8.29 8.37 1aw1G1 TYR 103 HA -0.08 0.10 0.65 -0.75 4.56 4.48 1aw1G1 TYR 103 HB2 -0.12 0.03 0.12 -0.04 3.06 3.05 1aw1G1 TYR 103 HB3 -0.24 -0.02 0.10 -0.04 2.98 2.78 1aw1G1 TYR 103 HD2 0.00 0.00 0.01 -0.04 7.15 7.12 1aw1G1 TYR 103 HE2 0.02 -0.03 0.00 -0.04 6.85 6.80 1aw1G1 HIS 104 H 0.15 0.41 -0.15 -0.55 8.41 8.27 1aw1G1 HIS 104 HA 0.09 0.19 0.81 -0.75 4.63 4.97 1aw1G1 HIS 104 HB2 0.11 0.06 0.03 -0.04 3.26 3.42 1aw1G1 HIS 104 HB3 0.11 -0.02 0.07 -0.04 3.20 3.33 1aw1G1 HIS 104 HD2 0.14 -0.09 -0.06 -0.04 6.97 6.92 1aw1G1 HIS 104 HE1 0.05 0.00 -0.05 -0.04 7.75 7.70 1aw1G1 ALA 105 H 0.08 0.13 -0.55 -0.55 8.40 7.51 1aw1G1 ALA 105 HA 0.06 0.27 0.31 -0.75 4.34 4.23 1aw1G1 ALA 105 HB3 0.04 0.01 -0.05 -0.04 1.41 1.37 1aw1G1 GLU 106 H 0.14 0.16 -0.12 -0.55 8.60 8.24 1aw1G1 GLU 106 HA 0.31 0.08 0.70 -0.75 4.29 4.62 1aw1G1 GLU 106 HB2 0.12 -0.09 -0.07 -0.04 2.09 2.01 1aw1G1 GLU 106 HB3 0.21 -0.03 -0.02 -0.04 1.99 2.11 1aw1G1 GLU 106 HG2 0.33 0.16 -0.18 -0.04 2.34 2.60 1aw1G1 GLU 106 HG3 0.21 0.11 -0.35 -0.04 2.34 2.27 1aw1G1 SER 107 H 0.20 0.11 0.20 -0.55 8.46 8.42 1aw1G1 SER 107 HA 0.06 0.22 0.62 -0.75 4.49 4.64 1aw1G1 SER 107 HB2 0.05 -0.07 0.17 -0.04 3.95 4.07 1aw1G1 SER 107 HB3 0.05 0.19 0.11 -0.04 3.93 4.24 1aw1G1 ASP 108 H 0.04 0.21 0.19 -0.55 8.40 8.29 1aw1G1 ASP 108 HA 0.03 0.14 0.42 -0.75 4.63 4.46 1aw1G1 ASP 108 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 1aw1G1 ASP 108 HB3 0.01 0.10 0.09 -0.04 2.70 2.86 1aw1G1 GLU 109 H 0.06 0.05 -0.12 -0.55 8.60 8.04 1aw1G1 GLU 109 HA 0.05 0.18 0.38 -0.75 4.29 4.14 1aw1G1 GLU 109 HB2 0.06 -0.05 0.07 -0.04 2.09 2.12 1aw1G1 GLU 109 HB3 0.05 0.09 0.02 -0.04 1.99 2.11 1aw1G1 GLU 109 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 1aw1G1 GLU 109 HG3 0.03 0.09 0.02 -0.04 2.34 2.43 1aw1G1 PHE 110 H 0.21 0.01 -0.27 -0.55 8.34 7.73 1aw1G1 PHE 110 HA 0.00 0.11 0.42 -0.75 4.62 4.40 1aw1G1 PHE 110 HB2 0.01 -0.02 0.14 -0.04 3.15 3.24 1aw1G1 PHE 110 HB3 0.02 0.03 0.15 -0.04 3.06 3.21 1aw1G1 PHE 110 HD2 0.00 -0.03 0.07 -0.04 7.28 7.28 1aw1G1 PHE 110 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.33 1aw1G1 PHE 110 HZ -0.02 -0.02 0.02 -0.04 7.32 7.26 1aw1G1 VAL 111 H 0.09 0.58 -0.12 -0.55 8.24 8.24 1aw1G1 VAL 111 HA -0.15 -0.03 0.31 -0.75 4.13 3.52 1aw1G1 VAL 111 HB 0.02 0.10 0.13 -0.04 2.12 2.32 1aw1G1 VAL 111 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1aw1G1 VAL 111 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1aw1G1 ALA 112 H 0.03 0.66 -0.16 -0.55 8.40 8.39 1aw1G1 ALA 112 HA 0.05 0.01 0.33 -0.75 4.34 3.97 1aw1G1 ALA 112 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1aw1G1 LYS 113 H 0.06 0.40 -0.35 -0.55 8.42 7.98 1aw1G1 LYS 113 HA 0.06 0.04 0.47 -0.75 4.32 4.14 1aw1G1 LYS 113 HB2 0.10 0.14 0.22 -0.04 1.87 2.29 1aw1G1 LYS 113 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 1aw1G1 LYS 113 HG2 0.05 -0.02 0.05 -0.04 1.46 1.50 1aw1G1 LYS 113 HG3 0.08 0.22 0.09 -0.04 1.46 1.81 1aw1G1 LYS 113 HD2 0.17 -0.05 0.02 -0.04 1.69 1.79 1aw1G1 LYS 113 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 1aw1G1 LYS 113 HE2 0.07 -0.04 -0.10 -0.04 2.99 2.88 1aw1G1 LYS 113 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 1aw1G1 LYS 114 H -0.07 0.45 -0.14 -0.55 8.42 8.11 1aw1G1 LYS 114 HA 0.03 0.03 0.36 -0.75 4.32 3.97 1aw1G1 LYS 114 HB2 -0.10 0.12 0.11 -0.04 1.87 1.96 1aw1G1 LYS 114 HB3 -0.08 -0.04 -0.03 -0.04 1.79 1.60 1aw1G1 LYS 114 HG2 -0.26 -0.03 -0.13 -0.04 1.46 1.01 1aw1G1 LYS 114 HG3 -0.48 0.16 0.01 -0.04 1.46 1.11 1aw1G1 LYS 114 HD2 -0.34 -0.12 0.01 -0.04 1.69 1.20 1aw1G1 LYS 114 HD3 -0.23 0.01 0.07 -0.04 1.68 1.48 1aw1G1 LYS 114 HE2 -0.67 0.00 0.08 -0.04 2.99 2.36 1aw1G1 LYS 114 HE3 -1.83 -0.07 -0.07 -0.04 2.99 0.98 1aw1G1 PHE 115 H 0.17 0.37 -0.33 -0.55 8.34 7.99 1aw1G1 PHE 115 HA -0.02 0.01 0.34 -0.75 4.62 4.20 1aw1G1 PHE 115 HB2 -0.02 -0.03 0.06 -0.04 3.15 3.12 1aw1G1 PHE 115 HB3 -0.01 0.15 0.12 -0.04 3.06 3.28 1aw1G1 PHE 115 HD2 -0.01 -0.03 -0.22 -0.04 7.28 6.97 1aw1G1 PHE 115 HE2 -0.02 0.12 -0.12 -0.04 7.38 7.33 1aw1G1 PHE 115 HZ -0.02 0.06 -0.11 -0.04 7.32 7.22 1aw1G1 ALA 116 H 0.20 0.45 -0.13 -0.55 8.40 8.37 1aw1G1 ALA 116 HA 0.18 0.08 0.46 -0.75 4.34 4.30 1aw1G1 ALA 116 HB3 0.12 0.03 0.11 -0.04 1.41 1.62 1aw1G1 PHE 117 H 0.20 0.47 -0.16 -0.55 8.34 8.29 1aw1G1 PHE 117 HA -0.02 0.02 0.39 -0.75 4.62 4.25 1aw1G1 PHE 117 HB2 -0.03 0.06 0.10 -0.04 3.15 3.24 1aw1G1 PHE 117 HB3 -0.06 0.07 0.06 -0.04 3.06 3.10 1aw1G1 PHE 117 HD2 -0.05 0.10 0.01 -0.04 7.28 7.31 1aw1G1 PHE 117 HE2 -0.05 -0.02 -0.22 -0.04 7.38 7.05 1aw1G1 PHE 117 HZ -0.05 -0.24 -0.18 -0.04 7.32 6.82 1aw1G1 LEU 118 H -0.02 0.48 -0.31 -0.55 8.37 7.97 1aw1G1 LEU 118 HA -0.23 -0.05 0.29 -0.75 4.35 3.60 1aw1G1 LEU 118 HB2 -0.26 0.14 0.11 -0.04 1.64 1.58 1aw1G1 LEU 118 HB3 -0.23 0.01 -0.19 -0.04 1.64 1.19 1aw1G1 LEU 118 HG -0.08 0.20 -0.00 -0.04 1.64 1.72 1aw1G1 LEU 118 HD13 -0.15 -0.04 -0.19 -0.04 0.93 0.50 1aw1G1 LEU 118 HD23 -0.13 -0.04 -0.15 -0.04 0.89 0.53 1aw1G1 LYS 119 H -0.15 0.49 -0.12 -0.55 8.42 8.09 1aw1G1 LYS 119 HA -0.14 0.16 0.31 -0.75 4.32 3.91 1aw1G1 LYS 119 HB2 0.01 0.01 0.21 -0.04 1.87 2.07 1aw1G1 LYS 119 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 1aw1G1 LYS 119 HG2 -0.25 0.17 0.11 -0.04 1.46 1.45 1aw1G1 LYS 119 HG3 0.11 -0.02 0.05 -0.04 1.46 1.57 1aw1G1 LYS 119 HD2 -0.24 0.05 0.02 -0.04 1.69 1.48 1aw1G1 LYS 119 HD3 -0.34 -0.04 0.00 -0.04 1.68 1.26 1aw1G1 LYS 119 HE2 -0.05 -0.12 0.04 -0.04 2.99 2.82 1aw1G1 LYS 119 HE3 -0.08 0.05 -0.03 -0.04 2.99 2.89 1aw1G1 GLU 120 H -0.03 0.66 -0.14 -0.55 8.60 8.54 1aw1G1 GLU 120 HA -0.03 -0.04 0.28 -0.75 4.29 3.75 1aw1G1 GLU 120 HB2 -0.03 0.12 0.13 -0.04 2.09 2.27 1aw1G1 GLU 120 HB3 -0.02 -0.10 -0.03 -0.04 1.99 1.80 1aw1G1 GLU 120 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 1aw1G1 GLU 120 HG3 0.07 0.18 0.06 -0.04 2.34 2.60 1aw1G1 ASN 121 H -0.22 0.47 -0.40 -0.55 8.53 7.83 1aw1G1 ASN 121 HA -0.15 0.08 0.85 -0.75 4.76 4.79 1aw1G1 ASN 121 HB2 -0.33 0.08 0.10 -0.04 2.88 2.69 1aw1G1 ASN 121 HB3 -0.22 -0.08 0.09 -0.04 2.79 2.53 1aw1G1 ASN 121 HD21 -1.18 -0.17 -0.08 -0.04 7.03 5.57 1aw1G1 ASN 121 HD22 -0.85 0.89 0.08 -0.04 7.74 7.81 1aw1G1 GLY 122 H -0.11 0.70 -0.13 -0.55 8.43 8.34 1aw1G1 GLY 122 HA2 -0.08 0.03 0.32 -0.51 4.01 3.77 1aw1G1 GLY 122 HA3 -0.08 -0.01 0.50 -0.51 4.01 3.91 1aw1G1 LEU 123 H -0.15 0.34 -0.15 -0.55 8.37 7.86 1aw1G1 LEU 123 HA -0.12 0.16 0.72 -0.75 4.35 4.35 1aw1G1 LEU 123 HB2 -0.17 -0.11 -0.06 -0.04 1.64 1.26 1aw1G1 LEU 123 HB3 -0.13 0.05 0.02 -0.04 1.64 1.54 1aw1G1 LEU 123 HG -0.13 0.08 -0.28 -0.04 1.64 1.26 1aw1G1 LEU 123 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.66 1aw1G1 LEU 123 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.78 1aw1G1 THR 124 H -0.22 0.71 0.26 -0.55 8.28 8.48 1aw1G1 THR 124 HA -0.25 0.34 0.95 -0.75 4.39 4.68 1aw1G1 THR 124 HB -0.77 -0.14 0.07 -0.04 4.32 3.44 1aw1G1 THR 124 HG23 -0.34 0.05 -0.15 -0.04 1.22 0.73 1aw1G1 PRO 125 HA -0.18 0.15 0.60 -0.51 4.44 4.50 1aw1G1 PRO 125 HB2 -0.42 -0.06 -0.07 -0.04 2.28 1.69 1aw1G1 PRO 125 HB3 -0.48 -0.00 0.03 -0.04 2.02 1.52 1aw1G1 PRO 125 HG2 -0.70 -0.03 0.12 -0.04 2.03 1.37 1aw1G1 PRO 125 HG3 -1.56 0.09 0.07 -0.04 2.03 0.59 1aw1G1 PRO 125 HD2 -0.33 0.29 0.26 -0.04 3.68 3.85 1aw1G1 PRO 125 HD3 -0.39 0.13 -0.11 -0.04 3.65 3.24 1aw1G1 VAL 126 H -0.05 0.51 0.04 -0.55 8.24 8.19 1aw1G1 VAL 126 HA 0.02 0.24 0.70 -0.75 4.13 4.34 1aw1G1 VAL 126 HB 0.02 -0.11 -0.08 -0.04 2.12 1.90 1aw1G1 VAL 126 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.67 1aw1G1 VAL 126 HG23 0.05 0.03 -0.29 -0.04 0.95 0.70 1aw1G1 LEU 127 H 0.10 0.77 0.09 -0.55 8.37 8.79 1aw1G1 LEU 127 HA 0.09 0.10 0.73 -0.75 4.35 4.51 1aw1G1 LEU 127 HB2 0.32 0.10 0.05 -0.04 1.64 2.07 1aw1G1 LEU 127 HB3 0.10 -0.09 0.10 -0.04 1.64 1.71 1aw1G1 LEU 127 HG 0.28 0.00 -0.07 -0.04 1.64 1.81 1aw1G1 LEU 127 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1aw1G1 LEU 127 HD23 0.05 0.02 -0.12 -0.04 0.89 0.80 1aw1G1 CYS 128 H 0.01 0.49 0.30 -0.55 8.50 8.77 1aw1G1 CYS 128 HA -0.04 0.23 0.87 -0.75 4.58 4.89 1aw1G1 CYS 128 HB2 -0.06 -0.00 -0.32 -0.04 2.97 2.55 1aw1G1 CYS 128 HB3 -0.17 -0.06 -0.04 -0.04 2.97 2.66 1aw1G1 ILE 129 H -0.06 0.59 0.39 -0.55 8.25 8.62 1aw1G1 ILE 129 HA -0.03 0.14 0.65 -0.75 4.18 4.18 1aw1G1 ILE 129 HB 0.01 -0.08 0.08 -0.04 1.89 1.86 1aw1G1 ILE 129 HG12 0.04 0.12 -0.09 -0.04 1.49 1.51 1aw1G1 ILE 129 HG13 0.15 -0.13 -0.20 -0.04 1.21 0.99 1aw1G1 ILE 129 HG23 -0.01 0.03 -0.34 -0.04 0.93 0.56 1aw1G1 ILE 129 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.72 1aw1G1 GLY 130 H -0.01 0.23 0.14 -0.55 8.43 8.24 1aw1G1 GLY 130 HA2 0.10 -0.05 0.31 -0.51 4.01 3.86 1aw1G1 GLY 130 HA3 -0.20 0.42 0.62 -0.51 4.01 4.34 1aw1G1 GLU 131 H 0.07 0.11 0.18 -0.55 8.60 8.41 1aw1G1 GLU 131 HA 0.05 0.22 0.79 -0.75 4.29 4.59 1aw1G1 GLU 131 HB2 0.11 -0.03 0.01 -0.04 2.09 2.14 1aw1G1 GLU 131 HB3 0.14 0.05 0.06 -0.04 1.99 2.20 1aw1G1 GLU 131 HG2 0.32 0.17 -0.38 -0.04 2.34 2.41 1aw1G1 GLU 131 HG3 0.25 -0.02 -0.11 -0.04 2.34 2.42 1aw1G1 SER 132 H 0.08 0.13 0.20 -0.55 8.46 8.32 1aw1G1 SER 132 HA 0.14 0.17 0.77 -0.75 4.49 4.82 1aw1G1 SER 132 HB2 0.09 0.05 0.19 -0.04 3.95 4.24 1aw1G1 SER 132 HB3 0.05 0.16 0.12 -0.04 3.93 4.22 1aw1G1 ASP 133 H 0.27 0.24 0.17 -0.55 8.40 8.53 1aw1G1 ASP 133 HA 0.10 0.09 0.43 -0.75 4.63 4.50 1aw1G1 ASP 133 HB2 0.14 0.05 0.15 -0.04 2.71 3.01 1aw1G1 ASP 133 HB3 0.07 -0.01 0.11 -0.04 2.70 2.83 1aw1G1 ALA 134 H 0.07 0.09 -0.13 -0.55 8.40 7.89 1aw1G1 ALA 134 HA 0.01 0.18 0.57 -0.75 4.34 4.35 1aw1G1 ALA 134 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 1aw1G1 GLN 135 H 0.08 0.01 -0.19 -0.55 8.47 7.82 1aw1G1 GLN 135 HA 0.05 0.14 0.31 -0.75 4.36 4.10 1aw1G1 GLN 135 HB2 0.10 -0.04 0.09 -0.04 2.15 2.26 1aw1G1 GLN 135 HB3 0.06 0.03 -0.04 -0.04 2.02 2.03 1aw1G1 GLN 135 HG2 0.04 0.13 0.02 -0.04 2.40 2.55 1aw1G1 GLN 135 HG3 0.06 -0.10 0.09 -0.04 2.39 2.40 1aw1G1 GLN 135 HE21 0.02 0.08 0.04 -0.04 6.97 7.07 1aw1G1 GLN 135 HE22 0.02 0.06 0.01 -0.04 7.69 7.75 1aw1G1 ASN 136 H 0.16 0.59 -0.27 -0.55 8.53 8.46 1aw1G1 ASN 136 HA 0.16 -0.08 0.36 -0.75 4.76 4.45 1aw1G1 ASN 136 HB2 0.51 -0.05 -0.00 -0.04 2.88 3.30 1aw1G1 ASN 136 HB3 0.08 0.14 0.17 -0.04 2.79 3.14 1aw1G1 ASN 136 HD21 0.17 0.04 -0.05 -0.04 7.03 7.14 1aw1G1 ASN 136 HD22 0.25 -0.11 0.03 -0.04 7.74 7.87 1aw1G1 GLU 137 H -0.00 0.56 -0.06 -0.55 8.60 8.55 1aw1G1 GLU 137 HA -0.04 0.03 0.40 -0.75 4.29 3.93 1aw1G1 GLU 137 HB2 -0.02 0.04 0.18 -0.04 2.09 2.24 1aw1G1 GLU 137 HB3 -0.04 -0.00 0.08 -0.04 1.99 1.99 1aw1G1 GLU 137 HG2 -0.13 -0.07 0.08 -0.04 2.34 2.17 1aw1G1 GLU 137 HG3 -0.09 0.39 0.18 -0.04 2.34 2.78 1aw1G1 ALA 138 H 0.02 0.60 -0.22 -0.55 8.40 8.25 1aw1G1 ALA 138 HA 0.01 0.09 0.44 -0.75 4.34 4.12 1aw1G1 ALA 138 HB3 0.02 -0.04 0.08 -0.04 1.41 1.42 1aw1G1 GLY 139 H 0.03 0.43 -0.78 -0.55 8.43 7.56 1aw1G1 GLY 139 HA2 0.04 0.01 0.36 -0.51 4.01 3.90 1aw1G1 GLY 139 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 1aw1G1 GLU 140 H 0.04 0.81 0.02 -0.55 8.60 8.93 1aw1G1 GLU 140 HA 0.02 0.28 0.90 -0.75 4.29 4.74 1aw1G1 GLU 140 HB2 0.03 -0.15 0.03 -0.04 2.09 1.96 1aw1G1 GLU 140 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 1aw1G1 GLU 140 HG2 0.03 0.10 -0.20 -0.04 2.34 2.23 1aw1G1 GLU 140 HG3 0.03 -0.16 0.02 -0.04 2.34 2.19 1aw1G1 THR 141 H 0.06 0.25 -0.23 -0.55 8.28 7.82 1aw1G1 THR 141 HA 0.08 -0.06 0.29 -0.75 4.39 3.95 1aw1G1 THR 141 HB 0.05 0.07 0.04 -0.04 4.32 4.44 1aw1G1 THR 141 HG23 0.07 0.00 -0.15 -0.04 1.22 1.10 1aw1G1 MET 142 H -0.00 0.22 -0.14 -0.55 8.47 8.00 1aw1G1 MET 142 HA -0.07 0.07 0.57 -0.75 4.52 4.34 1aw1G1 MET 142 HB2 -0.02 0.04 0.04 -0.04 2.15 2.16 1aw1G1 MET 142 HB3 -0.06 0.08 -0.06 -0.04 2.03 1.95 1aw1G1 MET 142 HG2 -0.04 -0.04 -0.03 -0.04 2.63 2.48 1aw1G1 MET 142 HG3 -0.04 0.09 -0.03 -0.04 2.56 2.55 1aw1G1 MET 142 HE3 -0.17 -0.00 -0.02 -0.04 2.10 1.87 1aw1G1 ALA 143 H -0.01 0.15 -0.34 -0.55 8.40 7.65 1aw1G1 ALA 143 HA -0.03 0.10 0.45 -0.75 4.34 4.10 1aw1G1 ALA 143 HB3 0.00 0.05 0.12 -0.04 1.41 1.54 1aw1G1 VAL 144 H 0.00 0.50 -0.07 -0.55 8.24 8.13 1aw1G1 VAL 144 HA -0.00 0.06 0.35 -0.75 4.13 3.79 1aw1G1 VAL 144 HB 0.03 0.04 0.08 -0.04 2.12 2.24 1aw1G1 VAL 144 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1aw1G1 VAL 144 HG23 0.03 -0.01 0.02 -0.04 0.95 0.94 1aw1G1 CYS 145 H -0.02 0.53 -0.11 -0.55 8.50 8.36 1aw1G1 CYS 145 HA -0.02 -0.04 0.30 -0.75 4.58 4.07 1aw1G1 CYS 145 HB2 -0.09 0.02 0.16 -0.04 2.97 3.02 1aw1G1 CYS 145 HB3 -0.08 0.04 -0.05 -0.04 2.97 2.84 1aw1G1 ALA 146 H -0.16 0.69 -0.07 -0.55 8.40 8.32 1aw1G1 ALA 146 HA -0.49 -0.01 0.36 -0.75 4.34 3.45 1aw1G1 ALA 146 HB3 -0.35 0.02 0.12 -0.04 1.41 1.16 1aw1G1 ARG 147 H -0.07 0.45 -0.44 -0.55 8.46 7.85 1aw1G1 ARG 147 HA -0.01 0.01 0.37 -0.75 4.34 3.95 1aw1G1 ARG 147 HB2 -0.02 0.13 0.14 -0.04 1.90 2.11 1aw1G1 ARG 147 HB3 -0.02 0.09 0.19 -0.04 1.80 2.02 1aw1G1 ARG 147 HG2 -0.00 -0.05 -0.13 -0.04 1.67 1.44 1aw1G1 ARG 147 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 1aw1G1 ARG 147 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 1aw1G1 ARG 147 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 1aw1G1 GLN 148 H -0.03 0.62 0.05 -0.55 8.47 8.56 1aw1G1 GLN 148 HA -0.01 -0.02 0.52 -0.75 4.36 4.10 1aw1G1 GLN 148 HB2 -0.02 0.05 0.17 -0.04 2.15 2.31 1aw1G1 GLN 148 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1aw1G1 GLN 148 HG2 -0.01 -0.06 0.08 -0.04 2.40 2.37 1aw1G1 GLN 148 HG3 -0.01 0.13 0.11 -0.04 2.39 2.58 1aw1G1 GLN 148 HE21 -0.02 0.02 0.07 -0.04 6.97 7.00 1aw1G1 GLN 148 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.67 1aw1G1 LEU 149 H -0.05 0.55 -0.13 -0.55 8.37 8.19 1aw1G1 LEU 149 HA -0.06 0.07 0.46 -0.75 4.35 4.07 1aw1G1 LEU 149 HB2 -0.03 0.09 0.12 -0.04 1.64 1.79 1aw1G1 LEU 149 HB3 0.04 -0.02 -0.09 -0.04 1.64 1.53 1aw1G1 LEU 149 HG -0.03 -0.03 -0.06 -0.04 1.64 1.48 1aw1G1 LEU 149 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1aw1G1 LEU 149 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.77 1aw1G1 ASP 150 H 0.01 0.69 -0.04 -0.55 8.40 8.52 1aw1G1 ASP 150 HA 0.03 -0.08 0.43 -0.75 4.63 4.25 1aw1G1 ASP 150 HB2 0.03 0.18 0.20 -0.04 2.71 3.08 1aw1G1 ASP 150 HB3 0.03 -0.07 0.02 -0.04 2.70 2.64 1aw1G1 ALA 151 H -0.02 0.30 -0.62 -0.55 8.40 7.52 1aw1G1 ALA 151 HA -0.01 0.02 0.39 -0.75 4.34 3.98 1aw1G1 ALA 151 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1aw1G1 VAL 152 H -0.11 0.48 -0.21 -0.55 8.24 7.86 1aw1G1 VAL 152 HA -0.11 0.21 0.97 -0.75 4.13 4.45 1aw1G1 VAL 152 HB -0.40 0.03 0.05 -0.04 2.12 1.76 1aw1G1 VAL 152 HG13 -0.33 0.02 -0.01 -0.04 0.97 0.61 1aw1G1 VAL 152 HG23 -0.56 0.01 -0.19 -0.04 0.95 0.18 1aw1G1 ILE 153 H -0.09 0.48 0.08 -0.55 8.25 8.17 1aw1G1 ILE 153 HA -0.07 0.07 0.12 -0.75 4.18 3.54 1aw1G1 ILE 153 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1aw1G1 ILE 153 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.30 1aw1G1 ILE 153 HG13 -0.06 0.13 -0.07 -0.04 1.21 1.17 1aw1G1 ILE 153 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.64 1aw1G1 ILE 153 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 1aw1G1 ASN 154 H -0.03 0.61 -0.06 -0.55 8.53 8.51 1aw1G1 ASN 154 HA -0.02 0.07 0.54 -0.75 4.76 4.60 1aw1G1 ASN 154 HB2 -0.01 0.20 0.07 -0.04 2.88 3.10 1aw1G1 ASN 154 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.74 1aw1G1 ASN 154 HD21 0.01 -0.04 -0.00 -0.04 7.03 6.96 1aw1G1 ASN 154 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1aw1G1 THR 155 H -0.03 0.17 -0.51 -0.55 8.28 7.36 1aw1G1 THR 155 HA -0.00 0.16 0.86 -0.75 4.39 4.65 1aw1G1 THR 155 HB 0.00 -0.05 0.08 -0.04 4.32 4.30 1aw1G1 THR 155 HG23 -0.00 -0.03 -0.04 -0.04 1.22 1.10 1aw1G1 GLN 156 H -0.03 0.35 -0.04 -0.55 8.47 8.20 1aw1G1 GLN 156 HA 0.01 0.19 1.04 -0.75 4.36 4.85 1aw1G1 GLN 156 HB2 -0.04 0.09 0.03 -0.04 2.15 2.19 1aw1G1 GLN 156 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1aw1G1 GLN 156 HG2 0.03 0.03 -0.16 -0.04 2.40 2.26 1aw1G1 GLN 156 HG3 -0.01 -0.11 -0.25 -0.04 2.39 1.98 1aw1G1 GLN 156 HE21 0.09 0.09 0.06 -0.04 6.97 7.17 1aw1G1 GLN 156 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1aw1G1 GLY 157 H -0.03 0.37 0.14 -0.55 8.43 8.36 1aw1G1 GLY 157 HA2 -0.02 0.05 0.43 -0.51 4.01 3.97 1aw1G1 GLY 157 HA3 -0.01 0.17 0.78 -0.51 4.01 4.44 1aw1G1 VAL 158 H -0.03 0.20 0.15 -0.55 8.24 8.02 1aw1G1 VAL 158 HA -0.04 0.05 0.32 -0.75 4.13 3.70 1aw1G1 VAL 158 HB -0.02 -0.00 -0.22 -0.04 2.12 1.84 1aw1G1 VAL 158 HG13 -0.04 0.02 0.07 -0.04 0.97 0.98 1aw1G1 VAL 158 HG23 -0.03 0.02 -0.00 -0.04 0.95 0.90 1aw1G1 GLU 159 H -0.00 0.11 -0.33 -0.55 8.60 7.83 1aw1G1 GLU 159 HA 0.01 0.05 0.47 -0.75 4.29 4.06 1aw1G1 GLU 159 HB2 0.01 0.08 0.06 -0.04 2.09 2.20 1aw1G1 GLU 159 HB3 0.01 -0.04 0.07 -0.04 1.99 1.98 1aw1G1 GLU 159 HG2 0.01 0.13 -0.10 -0.04 2.34 2.34 1aw1G1 GLU 159 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1aw1G1 ALA 160 H 0.01 0.57 -0.50 -0.55 8.40 7.93 1aw1G1 ALA 160 HA 0.10 0.10 0.40 -0.75 4.34 4.19 1aw1G1 ALA 160 HB3 0.06 0.00 -0.09 -0.04 1.41 1.35 1aw1G1 LEU 161 H 0.03 0.37 -0.34 -0.55 8.37 7.89 1aw1G1 LEU 161 HA 0.24 0.07 0.37 -0.75 4.35 4.27 1aw1G1 LEU 161 HB2 0.03 0.05 -0.06 -0.04 1.64 1.62 1aw1G1 LEU 161 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 1aw1G1 LEU 161 HG -0.05 0.03 0.01 -0.04 1.64 1.60 1aw1G1 LEU 161 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1aw1G1 LEU 161 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 1aw1G1 GLU 162 H 0.06 0.27 -0.57 -0.55 8.60 7.81 1aw1G1 GLU 162 HA 0.03 -0.01 0.43 -0.75 4.29 3.98 1aw1G1 GLU 162 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 1aw1G1 GLU 162 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 1aw1G1 GLU 162 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1aw1G1 GLU 162 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.22 1aw1G1 GLY 163 H 0.02 0.14 0.19 -0.55 8.43 8.23 1aw1G1 GLY 163 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.78 1aw1G1 GLY 163 HA3 -0.02 0.11 0.50 -0.51 4.01 4.08 1aw1G1 ALA 164 H 0.05 0.39 -0.11 -0.55 8.40 8.17 1aw1G1 ALA 164 HA -0.07 0.18 0.82 -0.75 4.34 4.52 1aw1G1 ALA 164 HB3 0.22 0.02 -0.02 -0.04 1.41 1.58 1aw1G1 ILE 165 H 0.01 0.65 0.31 -0.55 8.25 8.67 1aw1G1 ILE 165 HA 0.05 0.29 0.91 -0.75 4.18 4.68 1aw1G1 ILE 165 HB 0.04 -0.08 0.06 -0.04 1.89 1.87 1aw1G1 ILE 165 HG12 0.07 0.07 -0.12 -0.04 1.49 1.47 1aw1G1 ILE 165 HG13 0.02 0.04 -0.35 -0.04 1.21 0.87 1aw1G1 ILE 165 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.70 1aw1G1 ILE 165 HD13 0.19 -0.02 -0.18 -0.04 0.88 0.82 1aw1G1 ILE 166 H 0.05 0.66 0.29 -0.55 8.25 8.70 1aw1G1 ILE 166 HA 0.05 0.21 0.85 -0.75 4.18 4.55 1aw1G1 ILE 166 HB 0.01 0.01 0.10 -0.04 1.89 1.97 1aw1G1 ILE 166 HG12 0.05 -0.01 -0.12 -0.04 1.49 1.37 1aw1G1 ILE 166 HG13 0.06 0.05 -0.35 -0.04 1.21 0.93 1aw1G1 ILE 166 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 1aw1G1 ILE 166 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.72 1aw1G1 ALA 167 H 0.01 0.77 0.13 -0.55 8.40 8.76 1aw1G1 ALA 167 HA 0.02 0.21 0.89 -0.75 4.34 4.70 1aw1G1 ALA 167 HB3 -0.03 -0.02 -0.17 -0.04 1.41 1.15 1aw1G1 TYR 168 H 0.06 0.80 0.20 -0.55 8.29 8.79 1aw1G1 TYR 168 HA -0.11 0.14 0.81 -0.75 4.56 4.65 1aw1G1 TYR 168 HB2 -0.19 0.04 -0.00 -0.04 3.06 2.86 1aw1G1 TYR 168 HB3 -0.03 0.09 0.17 -0.04 2.98 3.17 1aw1G1 TYR 168 HD2 0.19 0.04 -0.09 -0.04 7.15 7.25 1aw1G1 TYR 168 HE2 0.07 -0.10 -0.07 -0.04 6.85 6.70 1aw1G1 GLU 169 H -0.47 0.80 0.34 -0.55 8.60 8.72 1aw1G1 GLU 169 HA -0.79 0.08 0.84 -0.75 4.29 3.66 1aw1G1 GLU 169 HB2 -0.40 -0.02 0.06 -0.04 2.09 1.69 1aw1G1 GLU 169 HB3 -0.44 0.04 -0.10 -0.04 1.99 1.45 1aw1G1 GLU 169 HG2 -0.42 -0.06 -0.14 -0.04 2.34 1.69 1aw1G1 GLU 169 HG3 -0.29 0.04 -0.57 -0.04 2.34 1.48 1aw1G1 PRO 170 HA -0.58 0.00 0.57 -0.51 4.44 3.93 1aw1G1 PRO 170 HB2 -1.93 -0.04 0.12 -0.04 2.28 0.39 1aw1G1 PRO 170 HB3 -1.02 0.05 0.08 -0.04 2.02 1.09 1aw1G1 PRO 170 HG2 -0.32 -0.03 0.08 -0.04 2.03 1.72 1aw1G1 PRO 170 HG3 -0.27 0.09 0.02 -0.04 2.03 1.83 1aw1G1 PRO 170 HD2 -0.66 0.06 0.02 -0.04 3.68 3.06 1aw1G1 PRO 170 HD3 -0.85 0.21 0.07 -0.04 3.65 3.05 1aw1G1 ILE 171 H -0.37 0.38 0.22 -0.55 8.25 7.93 1aw1G1 ILE 171 HA -0.28 0.05 0.25 -0.75 4.18 3.45 1aw1G1 ILE 171 HB -0.06 -0.08 0.13 -0.04 1.89 1.84 1aw1G1 ILE 171 HG12 -0.18 -0.04 -0.01 -0.04 1.49 1.22 1aw1G1 ILE 171 HG13 -0.17 0.09 -0.13 -0.04 1.21 0.96 1aw1G1 ILE 171 HG23 -0.05 0.00 -0.10 -0.04 0.93 0.74 1aw1G1 ILE 171 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1aw1G1 TRP 172 H -0.42 0.06 -0.20 -0.55 7.97 6.86 1aw1G1 TRP 172 HA -0.01 0.12 0.42 -0.75 4.62 4.39 1aw1G1 TRP 172 HB2 0.01 0.10 0.10 -0.04 3.23 3.40 1aw1G1 TRP 172 HB3 0.00 -0.11 0.12 -0.04 3.23 3.20 1aw1G1 TRP 172 HD1 0.01 -0.19 -0.34 -0.04 7.22 6.66 1aw1G1 TRP 172 HE1 0.05 -0.01 -0.15 -0.04 10.20 10.04 1aw1G1 TRP 172 HE3 0.03 0.11 -0.46 -0.04 7.59 7.24 1aw1G1 TRP 172 HZ2 0.10 -0.01 -0.05 -0.04 7.44 7.44 1aw1G1 TRP 172 HZ3 0.07 0.08 -0.36 -0.04 7.13 6.89 1aw1G1 TRP 172 HH2 0.10 -0.07 -0.04 -0.04 7.19 7.13 1aw1G1 ALA 173 H -0.56 0.80 -0.40 -0.55 8.40 7.68 1aw1G1 ALA 173 HA 0.14 0.39 0.80 -0.75 4.34 4.92 1aw1G1 ALA 173 HB3 -0.41 -0.08 0.13 -0.04 1.41 1.02 1aw1G1 ILE 174 H -0.17 0.43 -0.05 -0.55 8.25 7.91 1aw1G1 ILE 174 HA -0.08 0.09 0.51 -0.75 4.18 3.95 1aw1G1 ILE 174 HB -0.09 0.12 0.18 -0.04 1.89 2.06 1aw1G1 ILE 174 HG12 -0.16 0.19 0.06 -0.04 1.49 1.54 1aw1G1 ILE 174 HG13 -0.28 -0.02 -0.10 -0.04 1.21 0.77 1aw1G1 ILE 174 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.82 1aw1G1 ILE 174 HD13 -0.27 -0.03 -0.02 -0.04 0.88 0.52 1aw1G1 GLY 175 H 0.01 0.15 0.14 -0.55 8.43 8.18 1aw1G1 GLY 175 HA2 0.03 -0.03 0.36 -0.51 4.01 3.86 1aw1G1 GLY 175 HA3 0.04 0.09 0.26 -0.51 4.01 3.89 1aw1G1 THR 176 H 0.05 0.27 -1.21 -0.55 8.28 6.85 1aw1G1 THR 176 HA 0.06 0.11 0.36 -0.75 4.39 4.17 1aw1G1 THR 176 HB 0.11 -0.05 0.11 -0.04 4.32 4.46 1aw1G1 THR 176 HG23 0.10 0.14 -0.01 -0.04 1.22 1.41 1aw1G1 GLY 177 H 0.06 0.08 -0.38 -0.55 8.43 7.65 1aw1G1 GLY 177 HA2 0.06 -0.02 0.27 -0.51 4.01 3.81 1aw1G1 GLY 177 HA3 0.06 0.17 0.52 -0.51 4.01 4.26 1aw1G1 LYS 178 H 0.13 0.14 -0.78 -0.55 8.42 7.36 1aw1G1 LYS 178 HA 0.14 0.12 0.64 -0.75 4.32 4.46 1aw1G1 LYS 178 HB2 0.13 0.06 0.02 -0.04 1.87 2.04 1aw1G1 LYS 178 HB3 0.29 0.04 0.11 -0.04 1.79 2.19 1aw1G1 LYS 178 HG2 0.10 0.02 -0.02 -0.04 1.46 1.52 1aw1G1 LYS 178 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.43 1aw1G1 LYS 178 HD2 0.12 -0.09 -0.19 -0.04 1.69 1.50 1aw1G1 LYS 178 HD3 0.42 0.00 -0.72 -0.04 1.68 1.34 1aw1G1 LYS 178 HE2 0.12 0.07 -0.07 -0.04 2.99 3.08 1aw1G1 LYS 178 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.86 1aw1G1 ALA 179 H 0.17 0.28 0.18 -0.55 8.40 8.48 1aw1G1 ALA 179 HA 0.22 -0.05 0.74 -0.75 4.34 4.50 1aw1G1 ALA 179 HB3 0.26 0.03 0.06 -0.04 1.41 1.71 1aw1G1 ALA 180 H 0.30 -0.00 0.14 -0.55 8.40 8.29 1aw1G1 ALA 180 HA 0.48 0.09 0.43 -0.75 4.34 4.58 1aw1G1 ALA 180 HB3 0.28 -0.01 0.07 -0.04 1.41 1.70 1aw1G1 THR 181 H 0.15 0.06 0.16 -0.55 8.28 8.11 1aw1G1 THR 181 HA -0.01 0.27 0.70 -0.75 4.39 4.59 1aw1G1 THR 181 HB -0.04 0.04 0.18 -0.04 4.32 4.46 1aw1G1 THR 181 HG23 0.04 0.05 0.05 -0.04 1.22 1.32 1aw1G1 ALA 182 H -0.24 0.24 0.13 -0.55 8.40 7.99 1aw1G1 ALA 182 HA -0.05 0.08 0.42 -0.75 4.34 4.03 1aw1G1 ALA 182 HB3 -0.35 0.07 -0.02 -0.04 1.41 1.06 1aw1G1 GLU 183 H -0.06 0.04 -0.26 -0.55 8.60 7.78 1aw1G1 GLU 183 HA -0.03 0.20 0.45 -0.75 4.29 4.15 1aw1G1 GLU 183 HB2 -0.02 -0.08 0.07 -0.04 2.09 2.03 1aw1G1 GLU 183 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1aw1G1 GLU 183 HG2 -0.02 0.06 0.01 -0.04 2.34 2.34 1aw1G1 GLU 183 HG3 -0.03 0.10 0.00 -0.04 2.34 2.37 1aw1G1 ASP 184 H 0.03 0.05 -0.14 -0.55 8.40 7.79 1aw1G1 ASP 184 HA 0.05 0.14 0.47 -0.75 4.63 4.53 1aw1G1 ASP 184 HB2 0.13 -0.01 0.11 -0.04 2.71 2.90 1aw1G1 ASP 184 HB3 0.14 0.02 0.01 -0.04 2.70 2.82 1aw1G1 ALA 185 H 0.03 0.53 -0.20 -0.55 8.40 8.22 1aw1G1 ALA 185 HA 0.15 -0.02 0.41 -0.75 4.34 4.12 1aw1G1 ALA 185 HB3 -0.21 0.03 0.03 -0.04 1.41 1.22 1aw1G1 GLN 186 H -0.05 0.57 -0.19 -0.55 8.47 8.25 1aw1G1 GLN 186 HA -0.08 0.04 0.31 -0.75 4.36 3.87 1aw1G1 GLN 186 HB2 -0.04 0.05 0.15 -0.04 2.15 2.27 1aw1G1 GLN 186 HB3 -0.02 0.08 0.23 -0.04 2.02 2.27 1aw1G1 GLN 186 HG2 -0.00 0.04 0.04 -0.04 2.40 2.43 1aw1G1 GLN 186 HG3 0.00 0.01 -0.20 -0.04 2.39 2.17 1aw1G1 GLN 186 HE21 0.03 0.06 0.01 -0.04 6.97 7.03 1aw1G1 GLN 186 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1aw1G1 ARG 187 H 0.01 0.30 -0.44 -0.55 8.46 7.78 1aw1G1 ARG 187 HA 0.02 0.06 0.33 -0.75 4.34 3.99 1aw1G1 ARG 187 HB2 0.02 0.07 0.14 -0.04 1.90 2.09 1aw1G1 ARG 187 HB3 0.03 0.10 0.18 -0.04 1.80 2.07 1aw1G1 ARG 187 HG2 0.01 -0.04 -0.12 -0.04 1.67 1.48 1aw1G1 ARG 187 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1aw1G1 ARG 187 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1aw1G1 ARG 187 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1aw1G1 ILE 188 H 0.02 0.43 -0.17 -0.55 8.25 7.98 1aw1G1 ILE 188 HA -0.06 0.02 0.51 -0.75 4.18 3.89 1aw1G1 ILE 188 HB -0.15 0.11 0.13 -0.04 1.89 1.94 1aw1G1 ILE 188 HG12 -0.08 -0.10 -0.03 -0.04 1.49 1.24 1aw1G1 ILE 188 HG13 -0.00 0.05 -0.01 -0.04 1.21 1.20 1aw1G1 ILE 188 HG23 -0.71 -0.03 -0.13 -0.04 0.93 0.03 1aw1G1 ILE 188 HD13 0.12 -0.02 -0.07 -0.04 0.88 0.87 1aw1G1 HIS 189 H 0.20 0.63 -0.08 -0.55 8.41 8.62 1aw1G1 HIS 189 HA -0.05 -0.03 0.41 -0.75 4.63 4.21 1aw1G1 HIS 189 HB2 0.02 0.02 0.04 -0.04 3.26 3.31 1aw1G1 HIS 189 HB3 0.03 0.24 -0.02 -0.04 3.20 3.42 1aw1G1 HIS 189 HD2 -0.01 -0.11 -0.01 -0.04 6.97 6.80 1aw1G1 HIS 189 HE1 0.20 -0.05 -0.56 -0.04 7.75 7.29 1aw1G1 ALA 190 H 0.08 0.53 -0.18 -0.55 8.40 8.28 1aw1G1 ALA 190 HA 0.05 0.11 0.45 -0.75 4.34 4.20 1aw1G1 ALA 190 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1aw1G1 GLN 191 H 0.01 0.30 -0.35 -0.55 8.47 7.88 1aw1G1 GLN 191 HA 0.02 0.07 0.51 -0.75 4.36 4.21 1aw1G1 GLN 191 HB2 -0.04 0.08 0.11 -0.04 2.15 2.25 1aw1G1 GLN 191 HB3 -0.01 -0.08 0.00 -0.04 2.02 1.89 1aw1G1 GLN 191 HG2 0.01 -0.02 0.01 -0.04 2.40 2.35 1aw1G1 GLN 191 HG3 0.00 0.37 0.14 -0.04 2.39 2.86 1aw1G1 GLN 191 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.84 1aw1G1 GLN 191 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1aw1G1 ILE 192 H -0.05 0.59 -0.04 -0.55 8.25 8.21 1aw1G1 ILE 192 HA -0.05 -0.04 0.49 -0.75 4.18 3.83 1aw1G1 ILE 192 HB -0.11 0.16 0.17 -0.04 1.89 2.07 1aw1G1 ILE 192 HG12 -0.13 -0.10 -0.03 -0.04 1.49 1.19 1aw1G1 ILE 192 HG13 -0.18 0.13 0.02 -0.04 1.21 1.13 1aw1G1 ILE 192 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.66 1aw1G1 ILE 192 HD13 -0.27 -0.03 -0.13 -0.04 0.88 0.41 1aw1G1 ARG 193 H 0.01 0.62 -0.23 -0.55 8.46 8.31 1aw1G1 ARG 193 HA 0.02 0.03 0.32 -0.75 4.34 3.96 1aw1G1 ARG 193 HB2 0.04 0.16 0.15 -0.04 1.90 2.21 1aw1G1 ARG 193 HB3 0.03 0.04 0.08 -0.04 1.80 1.91 1aw1G1 ARG 193 HG2 0.02 -0.15 -0.07 -0.04 1.67 1.44 1aw1G1 ARG 193 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 1aw1G1 ARG 193 HD2 0.04 -0.10 -0.04 -0.04 3.22 3.07 1aw1G1 ARG 193 HD3 0.03 0.21 -0.05 -0.04 3.22 3.37 1aw1G1 ALA 194 H 0.03 0.43 -0.17 -0.55 8.40 8.15 1aw1G1 ALA 194 HA 0.02 0.02 0.34 -0.75 4.34 3.96 1aw1G1 ALA 194 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1aw1G1 HIS 195 H 0.12 0.50 -0.39 -0.55 8.41 8.09 1aw1G1 HIS 195 HA -0.01 -0.00 0.34 -0.75 4.63 4.20 1aw1G1 HIS 195 HB2 -0.02 0.06 0.15 -0.04 3.26 3.41 1aw1G1 HIS 195 HB3 -0.02 0.17 0.13 -0.04 3.20 3.43 1aw1G1 HIS 195 HD2 -0.03 0.02 -0.14 -0.04 6.97 6.78 1aw1G1 HIS 195 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1aw1G1 ILE 196 H 0.06 0.47 -0.14 -0.55 8.25 8.10 1aw1G1 ILE 196 HA -0.06 -0.00 0.54 -0.75 4.18 3.90 1aw1G1 ILE 196 HB 0.02 0.19 0.15 -0.04 1.89 2.21 1aw1G1 ILE 196 HG12 0.03 -0.08 -0.01 -0.04 1.49 1.38 1aw1G1 ILE 196 HG13 0.09 0.02 0.03 -0.04 1.21 1.30 1aw1G1 ILE 196 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.76 1aw1G1 ILE 196 HD13 0.02 0.00 -0.10 -0.04 0.88 0.76 1aw1G1 ALA 197 H -0.00 0.62 -0.12 -0.55 8.40 8.35 1aw1G1 ALA 197 HA -0.01 0.17 0.14 -0.75 4.34 3.89 1aw1G1 ALA 197 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1aw1G1 GLU 198 H -0.06 0.33 -0.51 -0.55 8.60 7.82 1aw1G1 GLU 198 HA -0.03 0.01 0.42 -0.75 4.29 3.94 1aw1G1 GLU 198 HB2 -0.06 0.07 0.12 -0.04 2.09 2.18 1aw1G1 GLU 198 HB3 -0.14 0.07 0.05 -0.04 1.99 1.93 1aw1G1 GLU 198 HG2 -0.05 -0.06 0.02 -0.04 2.34 2.21 1aw1G1 GLU 198 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.28 1aw1G1 LYS 199 H -0.08 0.35 -0.45 -0.55 8.42 7.68 1aw1G1 LYS 199 HA -0.05 0.14 0.75 -0.75 4.32 4.40 1aw1G1 LYS 199 HB2 -0.07 0.06 0.14 -0.04 1.87 1.96 1aw1G1 LYS 199 HB3 -0.05 -0.11 0.10 -0.04 1.79 1.68 1aw1G1 LYS 199 HG2 -0.12 -0.01 -0.21 -0.04 1.46 1.08 1aw1G1 LYS 199 HG3 -0.18 0.09 0.05 -0.04 1.46 1.38 1aw1G1 LYS 199 HD2 -0.07 -0.08 -0.01 -0.04 1.69 1.49 1aw1G1 LYS 199 HD3 -0.06 0.01 0.00 -0.04 1.68 1.59 1aw1G1 LYS 199 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1aw1G1 LYS 199 HE3 -0.10 0.02 -0.04 -0.04 2.99 2.83 1aw1G1 SER 200 H -0.03 0.60 0.17 -0.55 8.46 8.65 1aw1G1 SER 200 HA -0.01 0.10 0.54 -0.75 4.49 4.37 1aw1G1 SER 200 HB2 -0.01 0.15 -0.04 -0.04 3.95 4.00 1aw1G1 SER 200 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87 1aw1G1 GLU 201 H -0.01 0.19 0.13 -0.55 8.60 8.37 1aw1G1 GLU 201 HA -0.00 0.13 0.54 -0.75 4.29 4.21 1aw1G1 GLU 201 HB2 -0.00 0.07 0.11 -0.04 2.09 2.22 1aw1G1 GLU 201 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1aw1G1 GLU 201 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1aw1G1 GLU 201 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 1aw1G1 ALA 202 H 0.00 0.03 -0.04 -0.55 8.40 7.85 1aw1G1 ALA 202 HA 0.01 0.15 0.38 -0.75 4.34 4.12 1aw1G1 ALA 202 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1aw1G1 VAL 203 H 0.00 -0.01 -0.30 -0.55 8.24 7.38 1aw1G1 VAL 203 HA 0.01 0.10 0.29 -0.75 4.13 3.78 1aw1G1 VAL 203 HB 0.00 -0.00 -0.02 -0.04 2.12 2.06 1aw1G1 VAL 203 HG13 0.01 0.06 -0.20 -0.04 0.97 0.80 1aw1G1 VAL 203 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 1aw1G1 ALA 204 H 0.00 0.39 -0.25 -0.55 8.40 8.00 1aw1G1 ALA 204 HA 0.02 -0.02 0.20 -0.75 4.34 3.79 1aw1G1 ALA 204 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1aw1G1 LYS 205 H 0.01 0.48 -0.31 -0.55 8.42 8.05 1aw1G1 LYS 205 HA 0.02 0.01 0.37 -0.75 4.32 3.97 1aw1G1 LYS 205 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 1aw1G1 LYS 205 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 1aw1G1 LYS 205 HG2 0.01 0.43 0.10 -0.04 1.46 1.97 1aw1G1 LYS 205 HG3 0.01 -0.11 -0.00 -0.04 1.46 1.32 1aw1G1 LYS 205 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 1aw1G1 LYS 205 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.53 1aw1G1 LYS 205 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1aw1G1 LYS 205 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.88 1aw1G1 ASN 206 H 0.02 0.37 -0.29 -0.55 8.53 8.08 1aw1G1 ASN 206 HA 0.03 0.25 0.95 -0.75 4.76 5.24 1aw1G1 ASN 206 HB2 0.02 0.06 0.09 -0.04 2.88 3.01 1aw1G1 ASN 206 HB3 0.02 -0.09 0.06 -0.04 2.79 2.75 1aw1G1 ASN 206 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 1aw1G1 ASN 206 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1aw1G1 VAL 207 H 0.03 0.27 -0.10 -0.55 8.24 7.89 1aw1G1 VAL 207 HA 0.04 0.04 0.50 -0.75 4.13 3.96 1aw1G1 VAL 207 HB 0.03 -0.03 -0.05 -0.04 2.12 2.02 1aw1G1 VAL 207 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1aw1G1 VAL 207 HG23 0.05 0.03 -0.08 -0.04 0.95 0.90 1aw1G1 VAL 208 H 0.05 0.22 0.24 -0.55 8.24 8.19 1aw1G1 VAL 208 HA 0.06 0.18 0.65 -0.75 4.13 4.27 1aw1G1 VAL 208 HB 0.06 -0.06 0.19 -0.04 2.12 2.27 1aw1G1 VAL 208 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.73 1aw1G1 VAL 208 HG23 0.06 0.05 0.01 -0.04 0.95 1.04 1aw1G1 ILE 209 H 0.09 0.30 0.09 -0.55 8.25 8.17 1aw1G1 ILE 209 HA 0.03 0.19 1.01 -0.75 4.18 4.65 1aw1G1 ILE 209 HB 0.09 0.13 0.21 -0.04 1.89 2.27 1aw1G1 ILE 209 HG12 -0.01 -0.04 -0.19 -0.04 1.49 1.21 1aw1G1 ILE 209 HG13 0.03 0.21 -0.23 -0.04 1.21 1.18 1aw1G1 ILE 209 HG23 -0.30 -0.05 -0.10 -0.04 0.93 0.44 1aw1G1 ILE 209 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1aw1G1 GLN 210 H 0.07 0.88 0.31 -0.55 8.47 9.18 1aw1G1 GLN 210 HA 0.21 0.16 0.64 -0.75 4.36 4.62 1aw1G1 GLN 210 HB2 0.06 -0.09 -0.13 -0.04 2.15 1.96 1aw1G1 GLN 210 HB3 0.10 -0.09 -0.38 -0.04 2.02 1.61 1aw1G1 GLN 210 HG2 0.10 0.10 -0.35 -0.04 2.40 2.20 1aw1G1 GLN 210 HG3 0.08 0.06 -0.31 -0.04 2.39 2.17 1aw1G1 GLN 210 HE21 0.08 -0.11 -0.26 -0.04 6.97 6.64 1aw1G1 GLN 210 HE22 0.07 0.26 -0.29 -0.04 7.69 7.69 1aw1G1 TYR 211 H 0.27 0.60 0.29 -0.55 8.29 8.90 1aw1G1 TYR 211 HA 0.20 0.18 0.92 -0.75 4.56 5.11 1aw1G1 TYR 211 HB2 -0.07 0.07 0.08 -0.04 3.06 3.10 1aw1G1 TYR 211 HB3 -0.18 0.08 0.19 -0.04 2.98 3.03 1aw1G1 TYR 211 HD2 -0.27 0.09 -0.04 -0.04 7.15 6.89 1aw1G1 TYR 211 HE2 -0.25 -0.00 -0.07 -0.04 6.85 6.49 1aw1G1 GLY 212 H -0.94 0.54 0.31 -0.55 8.43 7.80 1aw1G1 GLY 212 HA2 -0.38 0.29 1.05 -0.51 4.01 4.46 1aw1G1 GLY 212 HA3 -0.41 -0.02 0.26 -0.51 4.01 3.33 1aw1G1 GLY 213 H -2.17 0.06 -0.07 -0.55 8.43 5.71 1aw1G1 GLY 213 HA2 -0.39 0.10 0.38 -0.51 4.01 3.59 1aw1G1 GLY 213 HA3 -0.15 -0.10 0.38 -0.51 4.01 3.64 1aw1G1 SER 214 H 0.08 0.10 -0.03 -0.55 8.46 8.08 1aw1G1 SER 214 HA 0.01 0.11 0.71 -0.75 4.49 4.57 1aw1G1 SER 214 HB2 0.10 0.02 0.03 -0.04 3.95 4.06 1aw1G1 SER 214 HB3 0.06 -0.00 0.01 -0.04 3.93 3.96 1aw1G1 VAL 215 H 0.01 0.29 -0.23 -0.55 8.24 7.77 1aw1G1 VAL 215 HA 0.17 0.05 0.43 -0.75 4.13 4.02 1aw1G1 VAL 215 HB 0.07 -0.03 0.01 -0.04 2.12 2.13 1aw1G1 VAL 215 HG13 0.08 0.02 -0.16 -0.04 0.97 0.87 1aw1G1 VAL 215 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1aw1G1 LYS 216 H 0.12 0.16 0.19 -0.55 8.42 8.34 1aw1G1 LYS 216 HA 0.08 0.20 0.69 -0.75 4.32 4.54 1aw1G1 LYS 216 HB2 0.07 -0.05 0.06 -0.04 1.87 1.91 1aw1G1 LYS 216 HB3 0.05 -0.04 0.10 -0.04 1.79 1.86 1aw1G1 LYS 216 HG2 0.05 0.01 0.00 -0.04 1.46 1.48 1aw1G1 LYS 216 HG3 0.07 0.09 -0.39 -0.04 1.46 1.19 1aw1G1 LYS 216 HD2 0.08 0.06 -0.02 -0.04 1.69 1.76 1aw1G1 LYS 216 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.68 1aw1G1 LYS 216 HE2 0.06 -0.06 -0.13 -0.04 2.99 2.82 1aw1G1 LYS 216 HE3 0.07 0.09 0.02 -0.04 2.99 3.13 1aw1G1 PRO 217 HA 0.05 0.10 0.35 -0.51 4.44 4.44 1aw1G1 PRO 217 HB2 0.03 0.05 0.06 -0.04 2.28 2.37 1aw1G1 PRO 217 HB3 0.04 0.09 0.10 -0.04 2.02 2.21 1aw1G1 PRO 217 HG2 0.04 0.04 0.12 -0.04 2.03 2.20 1aw1G1 PRO 217 HG3 0.07 0.19 0.14 -0.04 2.03 2.38 1aw1G1 PRO 217 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 1aw1G1 PRO 217 HD3 0.06 0.12 0.21 -0.04 3.65 4.01 1aw1G1 GLU 218 H 0.03 0.07 -0.26 -0.55 8.60 7.90 1aw1G1 GLU 218 HA 0.00 0.18 0.38 -0.75 4.29 4.10 1aw1G1 GLU 218 HB2 0.00 0.06 0.09 -0.04 2.09 2.21 1aw1G1 GLU 218 HB3 0.01 -0.02 0.07 -0.04 1.99 2.02 1aw1G1 GLU 218 HG2 0.01 0.02 -0.19 -0.04 2.34 2.13 1aw1G1 GLU 218 HG3 0.01 0.04 -0.03 -0.04 2.34 2.31 1aw1G1 ASN 219 H 0.02 0.14 -0.24 -0.55 8.53 7.92 1aw1G1 ASN 219 HA -0.10 0.24 0.93 -0.75 4.76 5.08 1aw1G1 ASN 219 HB2 -0.18 -0.02 0.15 -0.04 2.88 2.78 1aw1G1 ASN 219 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.73 1aw1G1 ASN 219 HD21 0.17 0.40 0.14 -0.04 7.03 7.70 1aw1G1 ASN 219 HD22 0.10 0.02 0.03 -0.04 7.74 7.85 1aw1G1 ALA 220 H -0.00 0.34 -0.11 -0.55 8.40 8.08 1aw1G1 ALA 220 HA -0.10 0.01 0.42 -0.75 4.34 3.92 1aw1G1 ALA 220 HB3 0.01 0.04 0.02 -0.04 1.41 1.45 1aw1G1 ALA 221 H -0.03 0.20 -0.07 -0.55 8.40 7.96 1aw1G1 ALA 221 HA 0.07 0.13 0.28 -0.75 4.34 4.07 1aw1G1 ALA 221 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 1aw1G1 ALA 222 H -0.16 0.08 -0.46 -0.55 8.40 7.31 1aw1G1 ALA 222 HA -0.13 0.11 0.48 -0.75 4.34 4.05 1aw1G1 ALA 222 HB3 -0.30 0.01 0.09 -0.04 1.41 1.17 1aw1G1 TYR 223 H -0.35 0.36 -0.10 -0.55 8.29 7.65 1aw1G1 TYR 223 HA -0.21 -0.06 0.47 -0.75 4.56 4.01 1aw1G1 TYR 223 HB2 -0.63 0.21 0.23 -0.04 3.06 2.82 1aw1G1 TYR 223 HB3 -0.33 0.02 -0.03 -0.04 2.98 2.60 1aw1G1 TYR 223 HD2 -0.34 0.03 0.00 -0.04 7.15 6.80 1aw1G1 TYR 223 HE2 -0.30 -0.06 -0.24 -0.04 6.85 6.21 1aw1G1 PHE 224 H -0.32 0.44 0.00 -0.55 8.34 7.90 1aw1G1 PHE 224 HA 0.05 0.18 0.39 -0.75 4.62 4.49 1aw1G1 PHE 224 HB2 0.03 -0.05 -0.11 -0.04 3.15 2.98 1aw1G1 PHE 224 HB3 0.02 0.14 0.03 -0.04 3.06 3.21 1aw1G1 PHE 224 HD2 0.04 0.04 -0.34 -0.04 7.28 6.99 1aw1G1 PHE 224 HE2 0.04 0.04 -0.27 -0.04 7.38 7.15 1aw1G1 PHE 224 HZ 0.04 -0.11 -0.19 -0.04 7.32 7.03 1aw1G1 ALA 225 H 0.03 0.07 -0.95 -0.55 8.40 7.00 1aw1G1 ALA 225 HA 0.06 0.13 0.53 -0.75 4.34 4.30 1aw1G1 ALA 225 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 1aw1G1 GLN 226 H 0.03 0.39 -0.11 -0.55 8.47 8.24 1aw1G1 GLN 226 HA 0.01 0.05 0.64 -0.75 4.36 4.30 1aw1G1 GLN 226 HB2 0.00 0.08 0.17 -0.04 2.15 2.36 1aw1G1 GLN 226 HB3 -0.01 -0.16 0.07 -0.04 2.02 1.88 1aw1G1 GLN 226 HG2 -0.03 0.16 0.19 -0.04 2.40 2.67 1aw1G1 GLN 226 HG3 -0.05 -0.01 0.12 -0.04 2.39 2.41 1aw1G1 GLN 226 HE21 -0.05 -0.06 -0.08 -0.04 6.97 6.74 1aw1G1 GLN 226 HE22 -0.09 0.08 -0.05 -0.04 7.69 7.59 1aw1G1 PRO 227 HA 0.04 0.26 0.35 -0.51 4.44 4.58 1aw1G1 PRO 227 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 1aw1G1 PRO 227 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 1aw1G1 PRO 227 HG2 0.03 -0.06 0.10 -0.04 2.03 2.05 1aw1G1 PRO 227 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 1aw1G1 PRO 227 HD2 0.01 -0.05 0.25 -0.04 3.68 3.85 1aw1G1 PRO 227 HD3 0.02 0.22 0.26 -0.04 3.65 4.11 1aw1G1 ASP 228 H 0.04 -0.03 -0.22 -0.55 8.40 7.65 1aw1G1 ASP 228 HA 0.09 0.37 0.84 -0.75 4.63 5.18 1aw1G1 ASP 228 HB2 0.09 -0.07 0.01 -0.04 2.71 2.69 1aw1G1 ASP 228 HB3 0.15 -0.03 -0.04 -0.04 2.70 2.74 1aw1G1 ILE 229 H 0.08 0.44 -0.43 -0.55 8.25 7.79 1aw1G1 ILE 229 HA 0.26 0.11 0.86 -0.75 4.18 4.66 1aw1G1 ILE 229 HB 0.10 0.28 0.15 -0.04 1.89 2.39 1aw1G1 ILE 229 HG12 -0.67 0.00 -0.22 -0.04 1.49 0.56 1aw1G1 ILE 229 HG13 -0.12 -0.09 -0.13 -0.04 1.21 0.83 1aw1G1 ILE 229 HG23 0.16 -0.07 -0.04 -0.04 0.93 0.94 1aw1G1 ILE 229 HD13 -0.17 -0.04 -0.02 -0.04 0.88 0.61 1aw1G1 ASP 230 H 0.21 0.50 0.18 -0.55 8.40 8.75 1aw1G1 ASP 230 HA 0.07 0.29 0.65 -0.75 4.63 4.89 1aw1G1 ASP 230 HB2 0.09 -0.17 -0.06 -0.04 2.71 2.54 1aw1G1 ASP 230 HB3 0.05 0.09 0.03 -0.04 2.70 2.84 1aw1G1 GLY 231 H 0.24 0.19 -0.03 -0.55 8.43 8.29 1aw1G1 GLY 231 HA2 -0.10 0.02 0.25 -0.51 4.01 3.67 1aw1G1 GLY 231 HA3 0.04 0.44 0.66 -0.51 4.01 4.64 1aw1G1 ALA 232 H 0.14 0.47 0.38 -0.55 8.40 8.84 1aw1G1 ALA 232 HA 0.16 0.18 0.88 -0.75 4.34 4.81 1aw1G1 ALA 232 HB3 0.29 -0.01 -0.09 -0.04 1.41 1.56 1aw1G1 LEU 233 H 0.01 0.54 0.11 -0.55 8.37 8.48 1aw1G1 LEU 233 HA 0.09 0.20 0.79 -0.75 4.35 4.68 1aw1G1 LEU 233 HB2 0.02 0.02 -0.10 -0.04 1.64 1.54 1aw1G1 LEU 233 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.58 1aw1G1 LEU 233 HG 0.05 -0.05 -0.19 -0.04 1.64 1.41 1aw1G1 LEU 233 HD13 0.06 0.05 -0.14 -0.04 0.93 0.85 1aw1G1 LEU 233 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.74 1aw1G1 VAL 234 H 0.16 0.92 0.22 -0.55 8.24 9.00 1aw1G1 VAL 234 HA 0.07 0.10 0.91 -0.75 4.13 4.46 1aw1G1 VAL 234 HB 0.28 0.03 -0.05 -0.04 2.12 2.35 1aw1G1 VAL 234 HG13 0.17 -0.01 -0.25 -0.04 0.97 0.84 1aw1G1 VAL 234 HG23 0.28 0.04 -0.24 -0.04 0.95 0.99 1aw1G1 GLY 235 H 0.05 0.09 0.12 -0.55 8.43 8.14 1aw1G1 GLY 235 HA2 0.04 0.43 0.88 -0.51 4.01 4.85 1aw1G1 GLY 235 HA3 0.03 -0.02 0.41 -0.51 4.01 3.92 1aw1G1 GLY 236 H 0.02 0.13 0.17 -0.55 8.43 8.21 1aw1G1 GLY 236 HA2 -0.02 0.13 0.36 -0.51 4.01 3.97 1aw1G1 GLY 236 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1aw1G1 ALA 237 H 0.05 0.11 -0.20 -0.55 8.40 7.81 1aw1G1 ALA 237 HA 0.03 0.10 0.51 -0.75 4.34 4.23 1aw1G1 ALA 237 HB3 0.10 0.02 0.00 -0.04 1.41 1.49 1aw1G1 ALA 238 H -0.00 0.47 -0.62 -0.55 8.40 7.70 1aw1G1 ALA 238 HA -0.23 0.05 0.34 -0.75 4.34 3.75 1aw1G1 ALA 238 HB3 -0.13 0.06 -0.13 -0.04 1.41 1.17 1aw1G1 LEU 239 H -0.13 0.30 -0.38 -0.55 8.37 7.61 1aw1G1 LEU 239 HA -0.49 0.11 0.43 -0.75 4.35 3.64 1aw1G1 LEU 239 HB2 -0.15 0.19 0.09 -0.04 1.64 1.73 1aw1G1 LEU 239 HB3 -0.20 -0.04 0.05 -0.04 1.64 1.41 1aw1G1 LEU 239 HG -0.34 -0.06 -0.00 -0.04 1.64 1.19 1aw1G1 LEU 239 HD13 -0.47 0.04 -0.14 -0.04 0.93 0.33 1aw1G1 LEU 239 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.72 1aw1G1 ASP 240 H -0.06 0.32 -0.53 -0.55 8.40 7.58 1aw1G1 ASP 240 HA -0.07 0.17 0.85 -0.75 4.63 4.82 1aw1G1 ASP 240 HB2 -0.03 0.10 -0.06 -0.04 2.71 2.68 1aw1G1 ASP 240 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 1aw1G1 ALA 241 H -0.03 0.23 0.08 -0.55 8.40 8.14 1aw1G1 ALA 241 HA 0.10 0.13 0.34 -0.75 4.34 4.16 1aw1G1 ALA 241 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 1aw1G1 LYS 242 H 0.02 0.06 -0.21 -0.55 8.42 7.73 1aw1G1 LYS 242 HA 0.03 0.19 0.52 -0.75 4.32 4.31 1aw1G1 LYS 242 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 1aw1G1 LYS 242 HB3 0.02 0.04 -0.11 -0.04 1.79 1.69 1aw1G1 LYS 242 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 1aw1G1 LYS 242 HG3 0.02 0.07 0.03 -0.04 1.46 1.53 1aw1G1 LYS 242 HD2 0.01 0.00 -0.10 -0.04 1.69 1.56 1aw1G1 LYS 242 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 1aw1G1 LYS 242 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1aw1G1 LYS 242 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1aw1G1 SER 243 H 0.05 0.08 -0.23 -0.55 8.46 7.82 1aw1G1 SER 243 HA 0.06 0.07 0.63 -0.75 4.49 4.49 1aw1G1 SER 243 HB2 0.06 0.10 0.21 -0.04 3.95 4.28 1aw1G1 SER 243 HB3 0.09 0.01 -0.00 -0.04 3.93 3.99 1aw1G1 PHE 244 H 0.22 0.64 0.06 -0.55 8.34 8.71 1aw1G1 PHE 244 HA 0.06 -0.02 0.40 -0.75 4.62 4.31 1aw1G1 PHE 244 HB2 0.04 0.10 0.10 -0.04 3.15 3.35 1aw1G1 PHE 244 HB3 0.04 0.04 0.04 -0.04 3.06 3.14 1aw1G1 PHE 244 HD2 0.08 -0.03 -0.15 -0.04 7.28 7.14 1aw1G1 PHE 244 HE2 0.08 0.01 -0.25 -0.04 7.38 7.18 1aw1G1 PHE 244 HZ 0.06 0.13 -0.17 -0.04 7.32 7.30 1aw1G1 ALA 245 H 0.11 0.44 -0.23 -0.55 8.40 8.17 1aw1G1 ALA 245 HA -0.10 0.06 0.37 -0.75 4.34 3.92 1aw1G1 ALA 245 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 1aw1G1 ALA 246 H 0.03 0.23 -0.49 -0.55 8.40 7.62 1aw1G1 ALA 246 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1aw1G1 ALA 246 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 1aw1G1 ILE 247 H 0.03 0.48 -0.16 -0.55 8.25 8.05 1aw1G1 ILE 247 HA 0.15 -0.05 0.36 -0.75 4.18 3.88 1aw1G1 ILE 247 HB 0.00 0.16 0.07 -0.04 1.89 2.08 1aw1G1 ILE 247 HG12 0.12 -0.09 -0.29 -0.04 1.49 1.18 1aw1G1 ILE 247 HG13 0.09 0.06 -0.06 -0.04 1.21 1.27 1aw1G1 ILE 247 HG23 0.23 -0.02 -0.26 -0.04 0.93 0.84 1aw1G1 ILE 247 HD13 0.18 -0.03 -0.27 -0.04 0.88 0.71 1aw1G1 ALA 248 H -0.21 0.66 -0.19 -0.55 8.40 8.12 1aw1G1 ALA 248 HA -0.20 -0.00 0.31 -0.75 4.34 3.70 1aw1G1 ALA 248 HB3 -0.27 0.03 -0.01 -0.04 1.41 1.11 1aw1G1 LYS 249 H -0.05 0.54 -0.24 -0.55 8.42 8.11 1aw1G1 LYS 249 HA -0.05 -0.00 0.39 -0.75 4.32 3.91 1aw1G1 LYS 249 HB2 -0.00 0.09 0.16 -0.04 1.87 2.08 1aw1G1 LYS 249 HB3 -0.01 -0.06 0.00 -0.04 1.79 1.69 1aw1G1 LYS 249 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1aw1G1 LYS 249 HG3 -0.04 0.13 0.08 -0.04 1.46 1.60 1aw1G1 LYS 249 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1aw1G1 LYS 249 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.56 1aw1G1 LYS 249 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.92 1aw1G1 LYS 249 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1aw1G1 ALA 250 H 0.06 0.52 -0.13 -0.55 8.40 8.29 1aw1G1 ALA 250 HA 0.08 0.00 0.39 -0.75 4.34 4.06 1aw1G1 ALA 250 HB3 0.22 0.01 0.04 -0.04 1.41 1.64 1aw1G1 ALA 251 H -0.08 0.38 -0.36 -0.55 8.40 7.80 1aw1G1 ALA 251 HA -0.47 0.05 0.36 -0.75 4.34 3.53 1aw1G1 ALA 251 HB3 -0.96 0.03 -0.01 -0.04 1.41 0.43 1aw1G1 ALA 252 H -0.14 0.34 -0.20 -0.55 8.40 7.85 1aw1G1 ALA 252 HA -0.15 0.24 0.20 -0.75 4.34 3.88 1aw1G1 ALA 252 HB3 -0.08 -0.04 -0.00 -0.04 1.41 1.25 1aw1G1 GLU 253 H -0.03 0.63 -0.01 -0.55 8.60 8.64 1aw1G1 GLU 253 HA -0.01 0.00 0.42 -0.75 4.29 3.95 1aw1G1 GLU 253 HB2 0.02 0.03 0.05 -0.04 2.09 2.14 1aw1G1 GLU 253 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 1aw1G1 GLU 253 HG2 -0.01 0.24 0.13 -0.04 2.34 2.67 1aw1G1 GLU 253 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.12 1aw1G1 ALA 254 H 0.01 0.51 -0.22 -0.55 8.40 8.15 1aw1G1 ALA 254 HA 0.03 -0.08 0.34 -0.75 4.34 3.87 1aw1G1 ALA 254 HB3 0.10 0.03 0.01 -0.04 1.41 1.50 1aw1G1 LYS 255 H -0.05 0.38 -0.31 -0.55 8.42 7.89 1aw1G1 LYS 255 HA -0.00 0.18 0.93 -0.75 4.32 4.67 1aw1G1 LYS 255 HB2 -0.10 0.04 0.15 -0.04 1.87 1.92 1aw1G1 LYS 255 HB3 -0.04 0.05 0.24 -0.04 1.79 2.00 1aw1G1 LYS 255 HG2 -0.07 -0.03 0.01 -0.04 1.46 1.32 1aw1G1 LYS 255 HG3 -0.11 -0.07 0.07 -0.04 1.46 1.30 1aw1G1 LYS 255 HD2 0.01 0.03 0.05 -0.04 1.69 1.73 1aw1G1 LYS 255 HD3 0.02 0.04 -0.13 -0.04 1.68 1.56 1aw1G1 LYS 255 HE2 0.11 0.02 0.10 -0.04 2.99 3.17 1aw1G1 LYS 255 HE3 0.04 -0.12 0.08 -0.04 2.99 2.95 1aw1G1 ALA 256 H -0.01 0.32 -0.33 -0.55 8.40 7.83 1aw1G1 ALA 256 HA -0.00 0.16 0.61 -0.75 4.34 4.36 1aw1G1 ALA 256 HB3 -0.01 0.01 0.11 -0.04 1.41 1.49