============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 3 0.840 16.844 46.931 28.103 -99.200 -91.000 PHE 8 1.000 7.798 35.675 28.799 -99.200 -91.000 PHE 15 1.000 -1.202 37.374 36.357 -99.200 -91.000 TRP 22 1.040 -4.455 43.377 43.583 -99.200 -91.000 TRP6 22 1.020 -5.904 44.976 44.576 -99.200 -91.000 PHE 35 1.000 3.157 56.105 53.444 -99.200 -91.000 PHE 47 1.000 10.830 57.215 33.609 -99.200 -91.000 TYR 57 0.840 18.904 47.120 40.500 -99.200 -91.000 PHE 64 1.000 14.220 41.034 49.264 -99.200 -91.000 PHE 67 1.000 5.002 43.774 51.221 -99.200 -91.000 TRP 76 1.040 -1.518 40.183 55.354 -99.200 -91.000 TRP6 76 1.020 0.060 41.898 54.923 -99.200 -91.000 TYR 89 0.840 17.554 37.650 46.294 -99.200 -91.000 HIS 90 0.900 14.425 34.257 39.115 -99.200 -91.000 HIS 94 0.900 15.270 37.244 35.898 -99.200 -91.000 PHE 108 1.000 26.249 61.919 39.833 -99.200 -91.000 HIS 118 0.900 13.766 63.952 44.373 -99.200 -91.000 TYR 122 0.840 7.094 56.289 47.781 -99.200 -91.000 TYR 123 0.840 10.117 52.640 47.306 -99.200 -91.000 HIS 128 0.900 9.868 57.755 60.825 -99.200 -91.000 TYR 129 0.840 2.154 54.546 58.736 -99.200 -91.000 TYR 135 0.840 8.375 47.075 62.207 -99.200 -91.000 HIS 137 0.900 -3.915 43.150 59.936 -99.200 -91.000 TRP 140 1.040 3.285 44.996 58.306 -99.200 -91.000 TRP6 140 1.020 4.732 44.962 56.432 -99.200 -91.000 PHE 151 1.000 4.530 45.344 42.068 -99.200 -91.000 TYR 152 0.840 -1.575 53.265 37.085 -99.200 -91.000 PHE 153 1.000 2.445 55.464 40.160 -99.200 -91.000 TYR 160 0.840 7.757 53.899 28.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1au1B1 MET 1 HA 0.06 -0.12 0.23 -0.75 4.52 3.93 1au1B1 MET 1 HB2 0.05 0.00 0.09 -0.04 2.15 2.25 1au1B1 MET 1 HB3 0.07 0.05 0.15 -0.04 2.03 2.26 1au1B1 MET 1 HG2 0.03 0.03 -0.10 -0.04 2.63 2.54 1au1B1 MET 1 HG3 0.02 -0.05 0.00 -0.04 2.56 2.50 1au1B1 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1au1B1 SER 2 H 0.04 0.05 0.13 -0.55 8.46 8.14 1au1B1 SER 2 HA -0.02 -0.03 0.34 -0.75 4.49 4.03 1au1B1 SER 2 HB2 -0.05 -0.03 0.18 -0.04 3.95 4.00 1au1B1 SER 2 HB3 -0.02 0.08 0.12 -0.04 3.93 4.07 1au1B1 TYR 3 H 0.16 0.35 -0.39 -0.55 8.29 7.86 1au1B1 TYR 3 HA 0.01 0.09 0.32 -0.75 4.56 4.23 1au1B1 TYR 3 HB2 0.01 0.50 -0.13 -0.04 3.06 3.41 1au1B1 TYR 3 HB3 0.02 -0.07 -0.37 -0.04 2.98 2.52 1au1B1 TYR 3 HD2 0.02 0.02 -0.11 -0.04 7.15 7.04 1au1B1 TYR 3 HE2 0.02 0.07 -0.09 -0.04 6.85 6.80 1au1B1 ASN 4 H 0.09 0.03 -0.09 -0.55 8.53 8.01 1au1B1 ASN 4 HD21 0.04 -0.01 0.08 -0.04 7.03 7.09 1au1B1 ASN 4 HD22 0.04 0.02 0.08 -0.04 7.74 7.84 1au1B1 ASN 4 HA 0.09 0.25 0.70 -0.75 4.76 5.03 1au1B1 ASN 4 HB2 0.04 -0.07 0.14 -0.04 2.88 2.95 1au1B1 ASN 4 HB3 0.03 0.07 0.00 -0.04 2.79 2.86 1au1B1 LEU 5 H 0.00 -0.01 -0.17 -0.55 8.37 7.65 1au1B1 LEU 5 HA 0.01 0.11 0.46 -0.75 4.35 4.18 1au1B1 LEU 5 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.63 1au1B1 LEU 5 HB3 -0.05 0.06 0.12 -0.04 1.64 1.73 1au1B1 LEU 5 HG -0.08 0.03 -0.17 -0.04 1.64 1.37 1au1B1 LEU 5 HD13 -0.09 -0.01 0.08 -0.04 0.93 0.87 1au1B1 LEU 5 HD23 -0.08 0.01 0.01 -0.04 0.89 0.79 1au1B1 LEU 6 H -0.04 0.52 -0.18 -0.55 8.37 8.11 1au1B1 LEU 6 HA -0.09 0.01 0.34 -0.75 4.35 3.87 1au1B1 LEU 6 HB2 -0.19 0.09 0.07 -0.04 1.64 1.57 1au1B1 LEU 6 HB3 -0.14 0.01 0.11 -0.04 1.64 1.59 1au1B1 LEU 6 HG -0.04 0.01 -0.35 -0.04 1.64 1.22 1au1B1 LEU 6 HD13 -0.05 0.00 -0.14 -0.04 0.93 0.70 1au1B1 LEU 6 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.50 1au1B1 GLY 7 H 0.06 0.52 -0.21 -0.55 8.43 8.25 1au1B1 GLY 7 HA2 0.05 -0.01 0.52 -0.51 4.01 4.05 1au1B1 GLY 7 HA3 0.07 0.36 0.43 -0.51 4.01 4.36 1au1B1 PHE 8 H 0.16 0.38 -0.43 -0.55 8.34 7.89 1au1B1 PHE 8 HA -0.02 0.03 0.45 -0.75 4.62 4.33 1au1B1 PHE 8 HB2 -0.02 0.03 0.14 -0.04 3.15 3.26 1au1B1 PHE 8 HB3 -0.05 0.10 0.25 -0.04 3.06 3.33 1au1B1 PHE 8 HD2 -0.04 0.03 -0.08 -0.04 7.28 7.14 1au1B1 PHE 8 HE2 -0.03 -0.00 -0.03 -0.04 7.38 7.27 1au1B1 PHE 8 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.22 1au1B1 LEU 9 H 0.15 0.73 0.03 -0.55 8.37 8.73 1au1B1 LEU 9 HA -0.00 -0.03 0.33 -0.75 4.35 3.90 1au1B1 LEU 9 HB2 -0.13 0.12 0.18 -0.04 1.64 1.77 1au1B1 LEU 9 HB3 -0.17 -0.06 0.08 -0.04 1.64 1.45 1au1B1 LEU 9 HG 0.01 0.21 0.11 -0.04 1.64 1.93 1au1B1 LEU 9 HD13 -0.61 -0.02 -0.03 -0.04 0.93 0.22 1au1B1 LEU 9 HD23 0.06 -0.02 0.01 -0.04 0.89 0.89 1au1B1 GLN 10 H -0.01 0.51 -0.42 -0.55 8.47 8.00 1au1B1 GLN 10 HE21 0.06 0.00 -0.05 -0.04 6.97 6.94 1au1B1 GLN 10 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.69 1au1B1 GLN 10 HA 0.03 -0.02 0.35 -0.75 4.36 3.96 1au1B1 GLN 10 HB2 0.03 0.04 0.07 -0.04 2.15 2.24 1au1B1 GLN 10 HB3 0.02 0.14 0.16 -0.04 2.02 2.29 1au1B1 GLN 10 HG2 0.04 0.01 -0.01 -0.04 2.40 2.40 1au1B1 GLN 10 HG3 0.05 -0.05 -0.12 -0.04 2.39 2.23 1au1B1 ARG 11 H -0.08 0.69 -0.04 -0.55 8.46 8.47 1au1B1 ARG 11 HA -0.00 0.02 0.54 -0.75 4.34 4.15 1au1B1 ARG 11 HB2 -0.24 0.10 0.20 -0.04 1.90 1.93 1au1B1 ARG 11 HB3 -0.10 -0.08 0.06 -0.04 1.80 1.65 1au1B1 ARG 11 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.61 1au1B1 ARG 11 HG3 -0.04 0.36 0.15 -0.04 1.67 2.10 1au1B1 ARG 11 HD2 -0.07 -0.06 0.01 -0.04 3.22 3.06 1au1B1 ARG 11 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1au1B1 SER 12 H -0.22 0.53 -0.19 -0.55 8.46 8.03 1au1B1 SER 12 HA -0.12 0.00 0.40 -0.75 4.49 4.02 1au1B1 SER 12 HB2 -0.32 0.17 0.12 -0.04 3.95 3.88 1au1B1 SER 12 HB3 -0.07 0.06 0.03 -0.04 3.93 3.91 1au1B1 SER 13 H -0.00 0.53 -0.11 -0.55 8.46 8.33 1au1B1 SER 13 HA 0.06 -0.00 0.52 -0.75 4.49 4.31 1au1B1 SER 13 HB2 0.05 0.04 0.09 -0.04 3.95 4.10 1au1B1 SER 13 HB3 0.07 0.11 0.14 -0.04 3.93 4.22 1au1B1 ASN 14 H 0.09 0.66 -0.08 -0.55 8.53 8.65 1au1B1 ASN 14 HD21 0.07 0.01 -0.14 -0.04 7.03 6.94 1au1B1 ASN 14 HD22 0.08 -0.02 -0.04 -0.04 7.74 7.72 1au1B1 ASN 14 HA 0.27 -0.02 0.40 -0.75 4.76 4.65 1au1B1 ASN 14 HB2 0.10 0.12 0.20 -0.04 2.88 3.26 1au1B1 ASN 14 HB3 0.17 -0.05 0.02 -0.04 2.79 2.89 1au1B1 PHE 15 H 0.16 0.58 -0.27 -0.55 8.34 8.26 1au1B1 PHE 15 HA -0.03 0.03 0.37 -0.75 4.62 4.23 1au1B1 PHE 15 HB2 -0.05 0.09 0.12 -0.04 3.15 3.27 1au1B1 PHE 15 HB3 -0.05 0.08 0.15 -0.04 3.06 3.20 1au1B1 PHE 15 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.11 1au1B1 PHE 15 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 1au1B1 PHE 15 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.22 1au1B1 GLN 16 H 0.15 0.50 -0.07 -0.55 8.47 8.51 1au1B1 GLN 16 HE21 0.08 -0.03 -0.00 -0.04 6.97 6.98 1au1B1 GLN 16 HE22 0.07 0.01 0.01 -0.04 7.69 7.74 1au1B1 GLN 16 HA 0.03 0.01 0.41 -0.75 4.36 4.06 1au1B1 GLN 16 HB2 0.04 0.05 0.19 -0.04 2.15 2.38 1au1B1 GLN 16 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 1au1B1 GLN 16 HG2 0.13 0.31 0.19 -0.04 2.40 2.99 1au1B1 GLN 16 HG3 0.07 -0.05 0.04 -0.04 2.39 2.42 1au1B1 CYS 17 H -0.07 0.66 -0.15 -0.55 8.50 8.38 1au1B1 CYS 17 HA -0.20 -0.03 0.28 -0.75 4.58 3.88 1au1B1 CYS 17 HB2 -0.31 0.12 0.12 -0.04 2.97 2.87 1au1B1 CYS 17 HB3 -0.44 -0.05 0.01 -0.04 2.97 2.45 1au1B1 GLN 18 H -0.34 0.56 -0.20 -0.55 8.47 7.94 1au1B1 GLN 18 HE21 0.07 -0.06 -0.08 -0.04 6.97 6.86 1au1B1 GLN 18 HE22 -0.01 0.21 -0.27 -0.04 7.69 7.58 1au1B1 GLN 18 HA -0.45 0.01 0.40 -0.75 4.36 3.56 1au1B1 GLN 18 HB2 -0.22 0.12 0.19 -0.04 2.15 2.20 1au1B1 GLN 18 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 1au1B1 GLN 18 HG2 -0.48 -0.08 0.04 -0.04 2.40 1.84 1au1B1 GLN 18 HG3 -0.48 0.19 0.15 -0.04 2.39 2.22 1au1B1 LYS 19 H -0.30 0.59 -0.13 -0.55 8.42 8.03 1au1B1 LYS 19 HA -0.11 -0.00 0.31 -0.75 4.32 3.76 1au1B1 LYS 19 HB2 -0.56 0.14 0.16 -0.04 1.87 1.56 1au1B1 LYS 19 HB3 -0.18 0.07 0.17 -0.04 1.79 1.81 1au1B1 LYS 19 HG2 -0.08 -0.03 -0.10 -0.04 1.46 1.21 1au1B1 LYS 19 HG3 -0.16 -0.03 0.05 -0.04 1.46 1.28 1au1B1 LYS 19 HD2 -0.11 0.01 -0.03 -0.04 1.69 1.53 1au1B1 LYS 19 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1au1B1 LYS 19 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1au1B1 LYS 19 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1au1B1 LEU 20 H -0.18 0.61 -0.19 -0.55 8.37 8.06 1au1B1 LEU 20 HA -0.13 -0.03 0.38 -0.75 4.35 3.82 1au1B1 LEU 20 HB2 -0.22 0.15 0.16 -0.04 1.64 1.68 1au1B1 LEU 20 HB3 -0.20 -0.08 -0.01 -0.04 1.64 1.32 1au1B1 LEU 20 HG -0.10 0.26 0.05 -0.04 1.64 1.81 1au1B1 LEU 20 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.63 1au1B1 LEU 20 HD23 -0.07 -0.03 0.00 -0.04 0.89 0.75 1au1B1 LEU 21 H -0.31 0.66 -0.02 -0.55 8.37 8.14 1au1B1 LEU 21 HA -0.45 -0.05 0.38 -0.75 4.35 3.48 1au1B1 LEU 21 HB2 -0.49 0.10 0.22 -0.04 1.64 1.42 1au1B1 LEU 21 HB3 -0.54 -0.03 0.00 -0.04 1.64 1.03 1au1B1 LEU 21 HG -0.47 0.11 0.09 -0.04 1.64 1.32 1au1B1 LEU 21 HD13 -0.37 -0.03 -0.09 -0.04 0.93 0.40 1au1B1 LEU 21 HD23 -0.62 -0.02 0.02 -0.04 0.89 0.22 1au1B1 TRP 22 H -0.13 0.64 -0.19 -0.55 7.97 7.74 1au1B1 TRP 22 HE1 -0.09 -0.04 -0.02 -0.04 10.20 10.01 1au1B1 TRP 22 HA -0.12 0.01 0.42 -0.75 4.62 4.17 1au1B1 TRP 22 HB2 -0.17 0.14 0.11 -0.04 3.23 3.27 1au1B1 TRP 22 HB3 -0.11 -0.06 -0.00 -0.04 3.23 3.02 1au1B1 TRP 22 HD1 -0.20 0.04 -0.15 -0.04 7.22 6.86 1au1B1 TRP 22 HE3 -0.05 0.06 0.07 -0.04 7.59 7.63 1au1B1 TRP 22 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 1au1B1 TRP 22 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.08 1au1B1 TRP 22 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 1au1B1 GLN 23 H -0.04 0.30 -0.36 -0.55 8.47 7.83 1au1B1 GLN 23 HE21 -0.03 -0.07 -0.06 -0.04 6.97 6.77 1au1B1 GLN 23 HE22 -0.04 0.05 -0.11 -0.04 7.69 7.55 1au1B1 GLN 23 HA 0.01 -0.02 0.39 -0.75 4.36 3.99 1au1B1 GLN 23 HB2 -0.11 0.24 0.25 -0.04 2.15 2.48 1au1B1 GLN 23 HB3 -0.07 -0.15 -0.09 -0.04 2.02 1.67 1au1B1 GLN 23 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.32 1au1B1 GLN 23 HG3 -0.03 0.28 0.06 -0.04 2.39 2.66 1au1B1 LEU 24 H -0.25 0.37 -0.12 -0.55 8.37 7.83 1au1B1 LEU 24 HA -0.25 -0.15 0.49 -0.75 4.35 3.68 1au1B1 LEU 24 HB2 -0.72 0.19 0.12 -0.04 1.64 1.18 1au1B1 LEU 24 HB3 -1.61 -0.09 -0.01 -0.04 1.64 -0.11 1au1B1 LEU 24 HG -0.48 0.23 0.06 -0.04 1.64 1.41 1au1B1 LEU 24 HD13 -1.07 -0.01 -0.02 -0.04 0.93 -0.22 1au1B1 LEU 24 HD23 -0.44 -0.06 -0.00 -0.04 0.89 0.35 1au1B1 ASN 25 H 0.04 0.19 0.32 -0.55 8.53 8.53 1au1B1 ASN 25 HD21 0.05 -0.08 0.03 -0.04 7.03 6.99 1au1B1 ASN 25 HD22 0.06 -0.01 0.03 -0.04 7.74 7.78 1au1B1 ASN 25 HA 0.20 0.09 0.59 -0.75 4.76 4.89 1au1B1 ASN 25 HB2 0.12 -0.02 0.15 -0.04 2.88 3.09 1au1B1 ASN 25 HB3 0.09 0.14 0.06 -0.04 2.79 3.04 1au1B1 GLY 26 H 0.30 0.12 0.11 -0.55 8.43 8.42 1au1B1 GLY 26 HA2 0.25 0.19 0.91 -0.51 4.01 4.85 1au1B1 GLY 26 HA3 0.33 0.09 0.42 -0.51 4.01 4.34 1au1B1 ARG 27 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1au1B1 ARG 27 HB3 0.08 0.03 0.10 -0.04 1.80 1.96 1au1B1 ARG 27 HG2 0.05 -0.00 0.06 -0.04 1.67 1.74 1au1B1 ARG 27 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 1au1B1 ARG 27 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1au1B1 ARG 27 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1au1B1 ARG 27 H 0.10 0.25 0.13 -0.55 8.46 8.38 1au1B1 ARG 27 HA 0.07 0.13 0.38 -0.75 4.34 4.17 1au1B1 CYS 31 HA -0.01 -0.09 0.22 -0.75 4.58 3.95 1au1B1 CYS 31 HB2 0.00 0.08 -0.01 -0.04 2.97 3.00 1au1B1 CYS 31 HB3 0.01 -0.19 -0.08 -0.04 2.97 2.68 1au1B1 LEU 32 H 0.01 0.03 0.08 -0.55 8.37 7.93 1au1B1 LEU 32 HA 0.01 0.12 0.33 -0.75 4.35 4.04 1au1B1 LEU 32 HB2 0.00 0.04 0.09 -0.04 1.64 1.74 1au1B1 LEU 32 HB3 -0.00 -0.03 0.13 -0.04 1.64 1.70 1au1B1 LEU 32 HG 0.05 0.04 -0.17 -0.04 1.64 1.52 1au1B1 LEU 32 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1au1B1 LEU 32 HD23 0.05 -0.07 -0.02 -0.04 0.89 0.81 1au1B1 LYS 33 HB2 0.04 0.05 -0.18 -0.04 1.87 1.74 1au1B1 LYS 33 HB3 0.06 -0.16 0.08 -0.04 1.79 1.74 1au1B1 LYS 33 HG2 -0.00 -0.61 -0.12 -0.04 1.46 0.68 1au1B1 LYS 33 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1au1B1 LYS 33 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.56 1au1B1 LYS 33 HD3 -0.06 -0.20 -0.18 -0.04 1.68 1.20 1au1B1 LYS 33 HE2 -0.09 6.03 3.67 -0.04 2.99 12.55 1au1B1 LYS 33 HE3 -0.07 -0.30 0.17 -0.04 2.99 2.75 1au1B1 LYS 33 H 0.04 -0.06 -0.22 -0.55 8.42 7.62 1au1B1 LYS 33 HA 0.02 0.27 0.93 -0.75 4.32 4.78 1au1B1 ASP 34 H 0.06 0.08 0.08 -0.55 8.40 8.07 1au1B1 ASP 34 HA 0.06 -0.02 0.29 -0.75 4.63 4.22 1au1B1 ASP 34 HB2 0.03 0.41 0.16 -0.04 2.71 3.26 1au1B1 ASP 34 HB3 0.04 -0.01 0.13 -0.04 2.70 2.81 1au1B1 ARG 35 H 0.01 0.18 -0.35 -0.55 8.46 7.75 1au1B1 ARG 35 HA 0.02 0.13 0.67 -0.75 4.34 4.40 1au1B1 ARG 35 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 1au1B1 ARG 35 HB3 -0.00 -0.01 -0.01 -0.04 1.80 1.74 1au1B1 ARG 35 HG2 0.03 0.11 -0.15 -0.04 1.67 1.62 1au1B1 ARG 35 HG3 0.02 -0.05 -0.57 -0.04 1.67 1.02 1au1B1 ARG 35 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1au1B1 ARG 35 HD3 0.02 0.02 -0.07 -0.04 3.22 3.14 1au1B1 MET 36 H -0.07 0.31 0.11 -0.55 8.47 8.28 1au1B1 MET 36 HA -0.23 0.12 0.50 -0.75 4.52 4.16 1au1B1 MET 36 HB2 -0.40 -0.00 -0.15 -0.04 2.15 1.56 1au1B1 MET 36 HB3 -0.94 -0.00 -0.10 -0.04 2.03 0.95 1au1B1 MET 36 HG2 -0.70 0.10 -0.04 -0.04 2.63 1.95 1au1B1 MET 36 HG3 -0.34 0.02 0.10 -0.04 2.56 2.30 1au1B1 MET 36 HE3 -0.52 0.01 -0.06 -0.04 2.10 1.48 1au1B1 ASN 37 H -0.29 0.21 0.10 -0.55 8.53 8.00 1au1B1 ASN 37 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1au1B1 ASN 37 HD22 -0.03 0.04 0.00 -0.04 7.74 7.71 1au1B1 ASN 37 HA -0.07 0.10 0.76 -0.75 4.76 4.80 1au1B1 ASN 37 HB2 -0.09 0.05 0.07 -0.04 2.88 2.87 1au1B1 ASN 37 HB3 -0.12 0.05 0.14 -0.04 2.79 2.82 1au1B1 PHE 38 H 0.19 0.18 0.10 -0.55 8.34 8.26 1au1B1 PHE 38 HA -0.03 0.26 0.84 -0.75 4.62 4.94 1au1B1 PHE 38 HB2 0.13 -0.02 -0.07 -0.04 3.15 3.15 1au1B1 PHE 38 HB3 -0.09 0.06 0.07 -0.04 3.06 3.06 1au1B1 PHE 38 HD2 -0.08 0.01 -0.16 -0.04 7.28 7.01 1au1B1 PHE 38 HE2 -0.23 0.05 -0.10 -0.04 7.38 7.06 1au1B1 PHE 38 HZ -0.66 -0.02 -0.15 -0.04 7.32 6.46 1au1B1 ASP 39 H 0.08 -0.03 -0.14 -0.55 8.40 7.76 1au1B1 ASP 39 HA 0.01 0.01 0.27 -0.75 4.63 4.16 1au1B1 ASP 39 HB2 0.05 0.18 -0.00 -0.04 2.71 2.90 1au1B1 ASP 39 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 1au1B1 ILE 40 H 0.01 -0.01 -0.01 -0.55 8.25 7.69 1au1B1 ILE 40 HA -0.74 0.11 0.31 -0.75 4.18 3.09 1au1B1 ILE 40 HB -0.13 -0.03 0.06 -0.04 1.89 1.76 1au1B1 ILE 40 HG12 -0.04 0.06 -0.02 -0.04 1.49 1.45 1au1B1 ILE 40 HG13 0.09 -0.17 0.03 -0.04 1.21 1.13 1au1B1 ILE 40 HG23 -0.49 0.04 -0.14 -0.04 0.93 0.29 1au1B1 ILE 40 HD13 0.19 0.02 -0.01 -0.04 0.88 1.03 1au1B1 PRO 41 HA -0.16 0.04 0.42 -0.51 4.44 4.24 1au1B1 PRO 41 HB2 -0.18 -0.13 0.03 -0.04 2.28 1.96 1au1B1 PRO 41 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 1au1B1 PRO 41 HG2 -0.20 0.02 -0.01 -0.04 2.03 1.79 1au1B1 PRO 41 HG3 -0.10 0.20 0.10 -0.04 2.03 2.19 1au1B1 PRO 41 HD2 -0.92 0.04 0.16 -0.04 3.68 2.92 1au1B1 PRO 41 HD3 -1.11 0.22 0.23 -0.04 3.65 2.95 1au1B1 GLU 42 H -0.11 0.20 0.17 -0.55 8.60 8.31 1au1B1 GLU 42 HA -0.09 0.14 0.33 -0.75 4.29 3.92 1au1B1 GLU 42 HB2 -0.06 0.05 0.14 -0.04 2.09 2.18 1au1B1 GLU 42 HB3 -0.03 -0.05 0.10 -0.04 1.99 1.97 1au1B1 GLU 42 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.16 1au1B1 GLU 42 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 1au1B1 GLU 43 H -0.01 0.04 -0.29 -0.55 8.60 7.79 1au1B1 GLU 43 HA 0.05 0.04 0.23 -0.75 4.29 3.85 1au1B1 GLU 43 HB2 0.00 0.04 -0.07 -0.04 2.09 2.02 1au1B1 GLU 43 HB3 0.07 0.02 0.00 -0.04 1.99 2.05 1au1B1 GLU 43 HG2 0.10 -0.15 0.05 -0.04 2.34 2.30 1au1B1 GLU 43 HG3 0.14 0.07 0.04 -0.04 2.34 2.55 1au1B1 ILE 44 H -0.16 0.29 -0.43 -0.55 8.25 7.39 1au1B1 ILE 44 HA -0.14 0.10 0.60 -0.75 4.18 3.99 1au1B1 ILE 44 HB -0.47 0.10 -0.01 -0.04 1.89 1.47 1au1B1 ILE 44 HG12 -0.13 0.01 -0.03 -0.04 1.49 1.30 1au1B1 ILE 44 HG13 -0.18 -0.10 -0.03 -0.04 1.21 0.85 1au1B1 ILE 44 HG23 -0.69 0.00 -0.19 -0.04 0.93 0.02 1au1B1 ILE 44 HD13 -0.30 0.00 -0.00 -0.04 0.88 0.53 1au1B1 LYS 45 H -0.30 0.38 -0.06 -0.55 8.42 7.89 1au1B1 LYS 45 HA -0.35 0.16 0.76 -0.75 4.32 4.13 1au1B1 LYS 45 HB2 -0.00 -0.04 0.12 -0.04 1.87 1.91 1au1B1 LYS 45 HB3 -0.39 -0.04 0.02 -0.04 1.79 1.33 1au1B1 LYS 45 HG2 -0.21 0.18 -0.12 -0.04 1.46 1.26 1au1B1 LYS 45 HG3 -0.09 0.01 -0.12 -0.04 1.46 1.22 1au1B1 LYS 45 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 1au1B1 LYS 45 HD3 -0.08 -0.04 -0.06 -0.04 1.68 1.46 1au1B1 LYS 45 HE2 -0.09 0.16 -0.16 -0.04 2.99 2.86 1au1B1 LYS 45 HE3 -0.05 -0.06 -0.06 -0.04 2.99 2.78 1au1B1 GLN 46 H -0.04 0.07 -0.64 -0.55 8.47 7.32 1au1B1 GLN 46 HE21 -0.06 -0.07 -0.07 -0.04 6.97 6.72 1au1B1 GLN 46 HE22 -0.13 0.03 -0.13 -0.04 7.69 7.42 1au1B1 GLN 46 HA 0.01 -0.07 0.30 -0.75 4.36 3.86 1au1B1 GLN 46 HB2 0.07 0.16 -0.03 -0.04 2.15 2.31 1au1B1 GLN 46 HB3 0.02 -0.07 -0.18 -0.04 2.02 1.74 1au1B1 GLN 46 HG2 -0.03 -0.02 -0.15 -0.04 2.40 2.16 1au1B1 GLN 46 HG3 -0.02 -0.03 -0.31 -0.04 2.39 1.99 1au1B1 LEU 47 H 0.04 0.12 0.12 -0.55 8.37 8.11 1au1B1 LEU 47 HA 0.13 0.16 0.68 -0.75 4.35 4.56 1au1B1 LEU 47 HB2 0.06 -0.05 0.20 -0.04 1.64 1.82 1au1B1 LEU 47 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 1au1B1 LEU 47 HG 0.15 0.13 -0.14 -0.04 1.64 1.74 1au1B1 LEU 47 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 1au1B1 LEU 47 HD23 0.16 -0.00 -0.02 -0.04 0.89 0.99 1au1B1 GLN 48 H 0.06 0.45 0.17 -0.55 8.47 8.60 1au1B1 GLN 48 HE21 -0.84 -0.08 -0.14 -0.04 6.97 5.87 1au1B1 GLN 48 HE22 -0.79 0.06 -0.45 -0.04 7.69 6.47 1au1B1 GLN 48 HA -0.06 0.09 0.48 -0.75 4.36 4.13 1au1B1 GLN 48 HB2 -0.28 -0.03 -0.07 -0.04 2.15 1.73 1au1B1 GLN 48 HB3 -0.15 0.06 -0.11 -0.04 2.02 1.78 1au1B1 GLN 48 HG2 -0.18 -0.03 -0.47 -0.04 2.40 1.69 1au1B1 GLN 48 HG3 -0.36 0.07 -0.18 -0.04 2.39 1.88 1au1B1 GLN 49 H -0.13 0.14 0.06 -0.55 8.47 7.99 1au1B1 GLN 49 HE21 0.11 -0.02 -0.00 -0.04 6.97 7.02 1au1B1 GLN 49 HE22 0.25 0.07 -0.00 -0.04 7.69 7.96 1au1B1 GLN 49 HA -0.19 0.20 0.88 -0.75 4.36 4.49 1au1B1 GLN 49 HB2 0.04 0.02 0.04 -0.04 2.15 2.21 1au1B1 GLN 49 HB3 -0.05 -0.05 0.15 -0.04 2.02 2.03 1au1B1 GLN 49 HG2 -0.01 -0.05 -0.26 -0.04 2.40 2.04 1au1B1 GLN 49 HG3 0.13 0.10 -0.02 -0.04 2.39 2.56 1au1B1 PHE 50 H -0.60 0.29 0.15 -0.55 8.34 7.62 1au1B1 PHE 50 HA -0.20 0.01 0.61 -0.75 4.62 4.29 1au1B1 PHE 50 HB2 -0.60 0.07 0.14 -0.04 3.15 2.73 1au1B1 PHE 50 HB3 -0.19 -0.07 -0.05 -0.04 3.06 2.71 1au1B1 PHE 50 HD2 -0.17 -0.02 -0.06 -0.04 7.28 6.99 1au1B1 PHE 50 HE2 -0.05 0.09 -0.01 -0.04 7.38 7.36 1au1B1 PHE 50 HZ -0.05 0.22 0.05 -0.04 7.32 7.49 1au1B1 GLN 51 H -0.02 0.09 0.19 -0.55 8.47 8.18 1au1B1 GLN 51 HE21 -0.03 0.01 0.04 -0.04 6.97 6.96 1au1B1 GLN 51 HE22 -0.04 0.04 0.05 -0.04 7.69 7.70 1au1B1 GLN 51 HA -0.01 0.18 0.59 -0.75 4.36 4.38 1au1B1 GLN 51 HB2 -0.00 -0.14 0.14 -0.04 2.15 2.10 1au1B1 GLN 51 HB3 -0.03 0.01 0.12 -0.04 2.02 2.07 1au1B1 GLN 51 HG2 -0.03 0.07 0.08 -0.04 2.40 2.49 1au1B1 GLN 51 HG3 -0.05 0.06 0.10 -0.04 2.39 2.46 1au1B1 LYS 52 H -0.04 0.22 0.22 -0.55 8.42 8.25 1au1B1 LYS 52 HA 0.04 0.16 0.23 -0.75 4.32 4.00 1au1B1 LYS 52 HB2 -0.52 -0.04 0.18 -0.04 1.87 1.45 1au1B1 LYS 52 HB3 -0.15 0.23 0.33 -0.04 1.79 2.16 1au1B1 LYS 52 HG2 -0.27 -0.12 0.16 -0.04 1.46 1.18 1au1B1 LYS 52 HG3 -0.77 -0.04 -0.06 -0.04 1.46 0.56 1au1B1 LYS 52 HD2 -0.64 0.09 0.02 -0.04 1.69 1.12 1au1B1 LYS 52 HD3 -0.25 0.01 0.13 -0.04 1.68 1.53 1au1B1 LYS 52 HE2 -1.08 -0.05 -0.06 -0.04 2.99 1.76 1au1B1 LYS 52 HE3 -0.23 0.13 -0.03 -0.04 2.99 2.83 1au1B1 GLU 53 H -0.06 0.03 -0.43 -0.55 8.60 7.60 1au1B1 GLU 53 HA 0.18 0.16 0.39 -0.75 4.29 4.26 1au1B1 GLU 53 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.02 1au1B1 GLU 53 HB3 0.07 0.06 -0.02 -0.04 1.99 2.06 1au1B1 GLU 53 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 1au1B1 GLU 53 HG3 0.07 0.05 -0.07 -0.04 2.34 2.35 1au1B1 ASP 54 H 0.06 0.23 -0.10 -0.55 8.40 8.05 1au1B1 ASP 54 HA 0.09 0.11 0.70 -0.75 4.63 4.78 1au1B1 ASP 54 HB2 0.23 0.00 0.13 -0.04 2.71 3.03 1au1B1 ASP 54 HB3 0.27 0.02 0.06 -0.04 2.70 3.01 1au1B1 ALA 55 H 0.09 0.55 -0.20 -0.55 8.40 8.30 1au1B1 ALA 55 HA -0.28 0.05 0.38 -0.75 4.34 3.74 1au1B1 ALA 55 HB3 0.08 0.09 -0.03 -0.04 1.41 1.50 1au1B1 ALA 56 H 0.12 0.38 -0.33 -0.55 8.40 8.02 1au1B1 ALA 56 HA 0.07 0.06 0.32 -0.75 4.34 4.03 1au1B1 ALA 56 HB3 0.12 0.04 0.03 -0.04 1.41 1.56 1au1B1 LEU 57 H 0.07 0.24 -0.44 -0.55 8.37 7.69 1au1B1 LEU 57 HA 0.11 0.06 0.46 -0.75 4.35 4.23 1au1B1 LEU 57 HB2 0.07 0.19 0.20 -0.04 1.64 2.05 1au1B1 LEU 57 HB3 0.07 0.02 0.22 -0.04 1.64 1.91 1au1B1 LEU 57 HG 0.09 -0.03 -0.11 -0.04 1.64 1.55 1au1B1 LEU 57 HD13 0.10 0.01 0.02 -0.04 0.93 1.01 1au1B1 LEU 57 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1au1B1 THR 58 H 0.01 0.66 -0.04 -0.55 8.28 8.36 1au1B1 THR 58 HA 0.02 -0.02 0.30 -0.75 4.39 3.94 1au1B1 THR 58 HB -0.24 0.13 0.13 -0.04 4.32 4.30 1au1B1 THR 58 HG23 -0.13 -0.00 -0.09 -0.04 1.22 0.96 1au1B1 ILE 59 H -0.03 0.61 -0.19 -0.55 8.25 8.09 1au1B1 ILE 59 HA -0.03 -0.01 0.35 -0.75 4.18 3.75 1au1B1 ILE 59 HB 0.04 0.04 0.09 -0.04 1.89 2.01 1au1B1 ILE 59 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.39 1au1B1 ILE 59 HG13 -0.05 0.27 0.06 -0.04 1.21 1.46 1au1B1 ILE 59 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1au1B1 ILE 59 HD13 0.03 -0.04 -0.22 -0.04 0.88 0.62 1au1B1 TYR 60 H 0.15 0.55 -0.38 -0.55 8.29 8.06 1au1B1 TYR 60 HA -0.03 -0.02 0.42 -0.75 4.56 4.18 1au1B1 TYR 60 HB2 -0.01 0.09 0.15 -0.04 3.06 3.25 1au1B1 TYR 60 HB3 -0.00 0.16 0.26 -0.04 2.98 3.35 1au1B1 TYR 60 HD2 -0.02 0.00 0.03 -0.04 7.15 7.12 1au1B1 TYR 60 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.77 1au1B1 GLU 61 H 0.08 0.65 -0.09 -0.55 8.60 8.69 1au1B1 GLU 61 HA -0.17 -0.01 0.35 -0.75 4.29 3.71 1au1B1 GLU 61 HB2 0.05 0.08 0.12 -0.04 2.09 2.30 1au1B1 GLU 61 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 1au1B1 GLU 61 HG2 0.06 -0.05 0.00 -0.04 2.34 2.31 1au1B1 GLU 61 HG3 0.11 0.38 0.04 -0.04 2.34 2.83 1au1B1 MET 62 H 0.00 0.70 -0.11 -0.55 8.47 8.52 1au1B1 MET 62 HA 0.00 -0.01 0.40 -0.75 4.52 4.16 1au1B1 MET 62 HB2 -0.02 0.13 0.16 -0.04 2.15 2.37 1au1B1 MET 62 HB3 0.01 -0.05 -0.02 -0.04 2.03 1.93 1au1B1 MET 62 HG2 0.27 -0.07 0.02 -0.04 2.63 2.81 1au1B1 MET 62 HG3 0.08 0.12 0.02 -0.04 2.56 2.74 1au1B1 MET 62 HE3 0.14 -0.01 -0.02 -0.04 2.10 2.18 1au1B1 LEU 63 H -0.08 0.66 -0.10 -0.55 8.37 8.32 1au1B1 LEU 63 HA -0.05 -0.00 0.47 -0.75 4.35 4.01 1au1B1 LEU 63 HB2 -0.04 0.14 0.14 -0.04 1.64 1.84 1au1B1 LEU 63 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.53 1au1B1 LEU 63 HG -0.05 0.11 0.03 -0.04 1.64 1.70 1au1B1 LEU 63 HD13 0.05 0.00 -0.07 -0.04 0.93 0.87 1au1B1 LEU 63 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1au1B1 GLN 64 H -0.20 0.62 -0.10 -0.55 8.47 8.25 1au1B1 GLN 64 HE21 -0.15 -0.03 -0.02 -0.04 6.97 6.73 1au1B1 GLN 64 HE22 -0.25 -0.01 0.00 -0.04 7.69 7.39 1au1B1 GLN 64 HA -0.11 0.01 0.46 -0.75 4.36 3.96 1au1B1 GLN 64 HB2 -0.23 0.11 0.13 -0.04 2.15 2.12 1au1B1 GLN 64 HB3 -0.17 -0.06 0.02 -0.04 2.02 1.77 1au1B1 GLN 64 HG2 -0.48 -0.07 0.07 -0.04 2.40 1.88 1au1B1 GLN 64 HG3 -0.71 0.46 0.08 -0.04 2.39 2.17 1au1B1 ASN 65 H -0.23 0.45 -0.26 -0.55 8.53 7.94 1au1B1 ASN 65 HD21 0.03 -0.10 -0.04 -0.04 7.03 6.88 1au1B1 ASN 65 HD22 -0.16 0.50 0.06 -0.04 7.74 8.09 1au1B1 ASN 65 HA -0.12 0.03 0.50 -0.75 4.76 4.41 1au1B1 ASN 65 HB2 -0.97 0.20 0.16 -0.04 2.88 2.23 1au1B1 ASN 65 HB3 -1.06 -0.06 -0.06 -0.04 2.79 1.57 1au1B1 ILE 66 H -0.22 0.57 -0.01 -0.55 8.25 8.04 1au1B1 ILE 66 HA 0.09 0.00 0.48 -0.75 4.18 4.00 1au1B1 ILE 66 HB 0.05 0.06 0.16 -0.04 1.89 2.13 1au1B1 ILE 66 HG12 0.15 -0.07 0.04 -0.04 1.49 1.57 1au1B1 ILE 66 HG13 -0.13 0.33 0.09 -0.04 1.21 1.45 1au1B1 ILE 66 HG23 0.26 -0.01 -0.11 -0.04 0.93 1.02 1au1B1 ILE 66 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 1au1B1 PHE 67 H 0.18 0.57 -0.32 -0.55 8.34 8.21 1au1B1 PHE 67 HA 0.14 -0.00 0.36 -0.75 4.62 4.36 1au1B1 PHE 67 HB2 0.07 0.04 0.09 -0.04 3.15 3.30 1au1B1 PHE 67 HB3 0.03 0.22 0.20 -0.04 3.06 3.48 1au1B1 PHE 67 HD2 0.10 -0.00 -0.06 -0.04 7.28 7.27 1au1B1 PHE 67 HE2 0.06 0.05 -0.04 -0.04 7.38 7.40 1au1B1 PHE 67 HZ -0.11 -0.02 -0.05 -0.04 7.32 7.10 1au1B1 ALA 68 H 0.23 0.46 -0.08 -0.55 8.40 8.47 1au1B1 ALA 68 HA 0.10 -0.01 0.27 -0.75 4.34 3.94 1au1B1 ALA 68 HB3 0.08 0.03 0.10 -0.04 1.41 1.57 1au1B1 ILE 69 H 0.07 0.42 -0.48 -0.55 8.25 7.71 1au1B1 ILE 69 HA 0.01 0.01 0.48 -0.75 4.18 3.93 1au1B1 ILE 69 HB 0.13 0.13 0.19 -0.04 1.89 2.29 1au1B1 ILE 69 HG12 -0.04 -0.07 -0.01 -0.04 1.49 1.32 1au1B1 ILE 69 HG13 0.01 0.16 0.04 -0.04 1.21 1.38 1au1B1 ILE 69 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.52 1au1B1 ILE 69 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1au1B1 PHE 70 H 0.29 0.64 0.06 -0.55 8.34 8.78 1au1B1 PHE 70 HA 0.36 0.06 0.42 -0.75 4.62 4.70 1au1B1 PHE 70 HB2 -0.01 0.10 0.13 -0.04 3.15 3.33 1au1B1 PHE 70 HB3 -0.04 -0.05 0.10 -0.04 3.06 3.03 1au1B1 PHE 70 HD2 0.04 0.09 0.05 -0.04 7.28 7.41 1au1B1 PHE 70 HE2 0.05 -0.03 -0.03 -0.04 7.38 7.33 1au1B1 PHE 70 HZ 0.17 -0.02 -0.04 -0.04 7.32 7.38 1au1B1 ARG 71 H -0.00 0.25 -0.84 -0.55 8.46 7.32 1au1B1 ARG 71 HA -0.12 -0.02 0.38 -0.75 4.34 3.82 1au1B1 ARG 71 HB2 -0.29 0.13 -0.04 -0.04 1.90 1.66 1au1B1 ARG 71 HB3 -0.04 0.16 0.00 -0.04 1.80 1.89 1au1B1 ARG 71 HG2 -0.04 -0.05 -0.03 -0.04 1.67 1.51 1au1B1 ARG 71 HG3 -0.18 -0.04 0.00 -0.04 1.67 1.41 1au1B1 ARG 71 HD2 0.05 -0.02 -0.12 -0.04 3.22 3.10 1au1B1 ARG 71 HD3 0.08 0.00 -0.04 -0.04 3.22 3.22 1au1B1 GLN 72 H 0.12 0.39 -0.24 -0.55 8.47 8.19 1au1B1 GLN 72 HE21 0.02 -0.09 -0.03 -0.04 6.97 6.83 1au1B1 GLN 72 HE22 0.03 0.42 0.07 -0.04 7.69 8.17 1au1B1 GLN 72 HA -0.02 -0.02 0.40 -0.75 4.36 3.96 1au1B1 GLN 72 HB2 0.35 0.10 0.01 -0.04 2.15 2.58 1au1B1 GLN 72 HB3 0.02 -0.12 0.08 -0.04 2.02 1.96 1au1B1 GLN 72 HG2 0.07 0.28 0.25 -0.04 2.40 2.95 1au1B1 GLN 72 HG3 0.08 -0.10 0.08 -0.04 2.39 2.41 1au1B1 ASP 73 H -0.25 0.08 0.13 -0.55 8.40 7.81 1au1B1 ASP 73 HA -0.05 0.03 0.47 -0.75 4.63 4.33 1au1B1 ASP 73 HB2 -0.21 0.03 0.16 -0.04 2.71 2.65 1au1B1 ASP 73 HB3 -0.25 0.05 0.15 -0.04 2.70 2.61 1au1B1 SER 74 H -0.13 0.22 0.23 -0.55 8.46 8.23 1au1B1 SER 74 HA -0.43 0.26 0.85 -0.75 4.49 4.42 1au1B1 SER 74 HB2 -1.27 -0.09 0.15 -0.04 3.95 2.70 1au1B1 SER 74 HB3 -1.38 0.18 -0.05 -0.04 3.93 2.64 1au1B1 SER 75 H -0.12 0.16 -0.00 -0.55 8.46 7.95 1au1B1 SER 75 HA -0.15 0.08 0.35 -0.75 4.49 4.01 1au1B1 SER 75 HB2 -0.08 0.03 0.13 -0.04 3.95 4.00 1au1B1 SER 75 HB3 -0.08 0.00 0.14 -0.04 3.93 3.95 1au1B1 SER 76 H -0.14 0.14 -0.55 -0.55 8.46 7.37 1au1B1 SER 76 HA -0.12 0.16 0.68 -0.75 4.49 4.46 1au1B1 SER 76 HB2 -0.01 0.13 -0.03 -0.04 3.95 4.00 1au1B1 SER 76 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.93 1au1B1 THR 77 H -0.54 0.50 -0.14 -0.55 8.28 7.56 1au1B1 THR 77 HA -1.50 0.07 0.64 -0.75 4.39 2.85 1au1B1 THR 77 HB -2.52 -0.00 0.02 -0.04 4.32 1.77 1au1B1 THR 77 HG23 -1.47 0.01 0.04 -0.04 1.22 -0.24 1au1B1 GLY 78 H -0.39 0.20 -0.14 -0.55 8.43 7.55 1au1B1 GLY 78 HA2 -0.13 0.06 0.29 -0.51 4.01 3.72 1au1B1 GLY 78 HA3 -0.15 0.05 0.53 -0.51 4.01 3.93 1au1B1 TRP 79 H -0.40 -0.06 -0.43 -0.55 7.97 6.53 1au1B1 TRP 79 HE1 0.10 0.02 -0.27 -0.04 10.20 10.01 1au1B1 TRP 79 HA -0.07 0.21 0.39 -0.75 4.62 4.39 1au1B1 TRP 79 HB2 -0.19 -0.03 -0.08 -0.04 3.23 2.88 1au1B1 TRP 79 HB3 -0.10 0.02 -0.10 -0.04 3.23 3.00 1au1B1 TRP 79 HD1 -0.04 0.26 -0.36 -0.04 7.22 7.04 1au1B1 TRP 79 HE3 -0.32 -0.03 -0.05 -0.04 7.59 7.16 1au1B1 TRP 79 HZ2 0.17 0.01 -0.15 -0.04 7.44 7.43 1au1B1 TRP 79 HZ3 -0.61 0.03 -0.03 -0.04 7.13 6.48 1au1B1 TRP 79 HH2 0.28 0.10 -0.07 -0.04 7.19 7.46 1au1B1 ASN 80 H 0.14 0.19 0.18 -0.55 8.53 8.50 1au1B1 ASN 80 HD21 0.01 0.00 0.06 -0.04 7.03 7.05 1au1B1 ASN 80 HA 0.04 0.09 0.44 -0.75 4.76 4.57 1au1B1 ASN 80 HB2 0.03 0.16 0.20 -0.04 2.88 3.23 1au1B1 ASN 80 HB3 -0.00 -0.05 0.23 -0.04 2.79 2.93 1au1B1 ASN 80 HD22 0.01 0.00 0.06 -0.04 7.74 7.76 1au1B1 GLU 81 H 0.01 0.27 0.27 -0.55 8.60 8.60 1au1B1 GLU 81 HA 0.01 0.11 0.38 -0.75 4.29 4.04 1au1B1 GLU 81 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1au1B1 GLU 81 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1au1B1 GLU 81 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 1au1B1 GLU 81 HG3 -0.02 0.14 0.09 -0.04 2.34 2.51 1au1B1 THR 82 H -0.00 0.09 -0.25 -0.55 8.28 7.57 1au1B1 THR 82 HA -0.01 0.10 0.41 -0.75 4.39 4.14 1au1B1 THR 82 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 1au1B1 THR 82 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1au1B1 ILE 83 H -0.02 0.14 -0.22 -0.55 8.25 7.59 1au1B1 ILE 83 HA -0.05 0.05 0.38 -0.75 4.18 3.81 1au1B1 ILE 83 HB -0.08 0.15 0.14 -0.04 1.89 2.06 1au1B1 ILE 83 HG12 -0.05 0.02 0.03 -0.04 1.49 1.44 1au1B1 ILE 83 HG13 -0.03 -0.12 0.05 -0.04 1.21 1.06 1au1B1 ILE 83 HG23 -0.16 0.02 -0.12 -0.04 0.93 0.63 1au1B1 ILE 83 HD13 -0.06 0.02 0.02 -0.04 0.88 0.82 1au1B1 VAL 84 H -0.04 0.35 -0.19 -0.55 8.24 7.81 1au1B1 VAL 84 HA -0.10 0.04 0.39 -0.75 4.13 3.70 1au1B1 VAL 84 HB 0.00 0.04 0.11 -0.04 2.12 2.24 1au1B1 VAL 84 HG13 0.03 0.01 -0.09 -0.04 0.97 0.87 1au1B1 VAL 84 HG23 0.06 0.00 -0.03 -0.04 0.95 0.94 1au1B1 GLU 85 H -0.02 0.57 -0.23 -0.55 8.60 8.37 1au1B1 GLU 85 HA -0.02 0.04 0.35 -0.75 4.29 3.91 1au1B1 GLU 85 HB2 -0.01 0.12 0.19 -0.04 2.09 2.34 1au1B1 GLU 85 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.93 1au1B1 GLU 85 HG2 -0.02 0.36 0.01 -0.04 2.34 2.64 1au1B1 GLU 85 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.18 1au1B1 ASN 86 H -0.02 0.50 -0.24 -0.55 8.53 8.22 1au1B1 ASN 86 HD21 -0.01 -0.08 -0.13 -0.04 7.03 6.77 1au1B1 ASN 86 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.60 1au1B1 ASN 86 HA 0.01 0.01 0.44 -0.75 4.76 4.46 1au1B1 ASN 86 HB2 -0.04 0.14 0.15 -0.04 2.88 3.10 1au1B1 ASN 86 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.70 1au1B1 LEU 87 H -0.06 0.65 -0.05 -0.55 8.37 8.37 1au1B1 LEU 87 HA -0.07 -0.00 0.43 -0.75 4.35 3.96 1au1B1 LEU 87 HB2 -0.18 0.12 0.13 -0.04 1.64 1.66 1au1B1 LEU 87 HB3 -0.16 0.10 0.13 -0.04 1.64 1.67 1au1B1 LEU 87 HG -0.32 0.02 0.03 -0.04 1.64 1.32 1au1B1 LEU 87 HD13 -0.67 0.00 -0.04 -0.04 0.93 0.18 1au1B1 LEU 87 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.61 1au1B1 LEU 88 H -0.02 0.62 -0.16 -0.55 8.37 8.26 1au1B1 LEU 88 HA 0.12 0.01 0.41 -0.75 4.35 4.13 1au1B1 LEU 88 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 1au1B1 LEU 88 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.47 1au1B1 LEU 88 HG -0.04 0.02 0.00 -0.04 1.64 1.59 1au1B1 LEU 88 HD13 -0.09 0.05 -0.15 -0.04 0.93 0.70 1au1B1 LEU 88 HD23 -0.33 -0.05 -0.12 -0.04 0.89 0.35 1au1B1 ALA 89 H 0.07 0.43 -0.28 -0.55 8.40 8.07 1au1B1 ALA 89 HA 0.16 0.01 0.44 -0.75 4.34 4.21 1au1B1 ALA 89 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 1au1B1 ASN 90 H 0.10 0.67 -0.13 -0.55 8.53 8.63 1au1B1 ASN 90 HD21 0.06 -0.00 0.05 -0.04 7.03 7.10 1au1B1 ASN 90 HD22 0.05 0.02 0.01 -0.04 7.74 7.77 1au1B1 ASN 90 HA 0.15 -0.02 0.31 -0.75 4.76 4.44 1au1B1 ASN 90 HB2 0.06 0.08 0.14 -0.04 2.88 3.12 1au1B1 ASN 90 HB3 0.06 0.11 0.18 -0.04 2.79 3.10 1au1B1 VAL 91 H 0.15 0.66 -0.06 -0.55 8.24 8.44 1au1B1 VAL 91 HA 0.14 -0.03 0.33 -0.75 4.13 3.82 1au1B1 VAL 91 HB 0.33 0.08 0.15 -0.04 2.12 2.64 1au1B1 VAL 91 HG13 0.27 -0.03 -0.14 -0.04 0.97 1.03 1au1B1 VAL 91 HG23 0.16 0.04 0.02 -0.04 0.95 1.12 1au1B1 TYR 92 H 0.35 0.62 -0.30 -0.55 8.29 8.41 1au1B1 TYR 92 HA -0.19 -0.03 0.39 -0.75 4.56 3.99 1au1B1 TYR 92 HB2 0.16 0.13 0.16 -0.04 3.06 3.46 1au1B1 TYR 92 HB3 0.08 0.12 0.21 -0.04 2.98 3.35 1au1B1 TYR 92 HD2 -0.47 0.01 -0.04 -0.04 7.15 6.61 1au1B1 TYR 92 HE2 -0.15 -0.01 -0.03 -0.04 6.85 6.62 1au1B1 HIS 93 H 0.25 0.72 0.02 -0.55 8.41 8.85 1au1B1 HIS 93 HA -0.18 -0.01 0.42 -0.75 4.63 4.11 1au1B1 HIS 93 HB2 0.05 0.03 0.12 -0.04 3.26 3.43 1au1B1 HIS 93 HB3 0.03 0.11 0.13 -0.04 3.20 3.43 1au1B1 HIS 93 HD2 -0.40 -0.06 0.16 -0.04 6.97 6.63 1au1B1 HIS 93 HE1 0.15 -0.01 -0.02 -0.04 7.75 7.83 1au1B1 GLN 94 H 0.01 0.58 -0.28 -0.55 8.47 8.23 1au1B1 GLN 94 HE21 0.04 0.05 -0.13 -0.04 6.97 6.88 1au1B1 GLN 94 HE22 0.06 0.01 -0.07 -0.04 7.69 7.64 1au1B1 GLN 94 HA -0.11 -0.01 0.54 -0.75 4.36 4.02 1au1B1 GLN 94 HB2 0.03 0.02 0.05 -0.04 2.15 2.21 1au1B1 GLN 94 HB3 0.05 0.13 0.09 -0.04 2.02 2.24 1au1B1 GLN 94 HG2 0.07 0.01 -0.05 -0.04 2.40 2.39 1au1B1 GLN 94 HG3 0.06 -0.03 -0.13 -0.04 2.39 2.25 1au1B1 ILE 95 H -0.05 0.72 0.03 -0.55 8.25 8.40 1au1B1 ILE 95 HA 0.09 -0.01 0.38 -0.75 4.18 3.89 1au1B1 ILE 95 HB -0.22 0.17 0.19 -0.04 1.89 1.99 1au1B1 ILE 95 HG12 -0.10 -0.05 -0.04 -0.04 1.49 1.26 1au1B1 ILE 95 HG13 -0.02 0.09 0.02 -0.04 1.21 1.27 1au1B1 ILE 95 HG23 -0.05 -0.02 -0.07 -0.04 0.93 0.75 1au1B1 ILE 95 HD13 -0.13 0.01 -0.19 -0.04 0.88 0.53 1au1B1 ASN 96 H -0.21 0.43 -0.48 -0.55 8.53 7.73 1au1B1 ASN 96 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.87 1au1B1 ASN 96 HD22 -0.08 0.08 -0.01 -0.04 7.74 7.69 1au1B1 ASN 96 HA -0.10 0.00 0.37 -0.75 4.76 4.27 1au1B1 ASN 96 HB2 -0.28 0.02 0.08 -0.04 2.88 2.66 1au1B1 ASN 96 HB3 -0.22 0.30 0.17 -0.04 2.79 3.00 1au1B1 HIS 97 H -0.29 0.41 -0.00 -0.55 8.41 7.98 1au1B1 HIS 97 HA -0.04 0.00 0.41 -0.75 4.63 4.25 1au1B1 HIS 97 HB2 -0.07 0.09 0.12 -0.04 3.26 3.37 1au1B1 HIS 97 HB3 -0.06 -0.06 0.00 -0.04 3.20 3.04 1au1B1 HIS 97 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 1au1B1 HIS 97 HE1 -0.76 -0.03 -0.06 -0.04 7.75 6.85 1au1B1 LEU 98 H 0.04 0.57 -0.21 -0.55 8.37 8.23 1au1B1 LEU 98 HA -0.07 -0.02 0.45 -0.75 4.35 3.95 1au1B1 LEU 98 HB2 0.10 0.24 0.14 -0.04 1.64 2.08 1au1B1 LEU 98 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 1au1B1 LEU 98 HG 0.05 0.04 0.01 -0.04 1.64 1.70 1au1B1 LEU 98 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.85 1au1B1 LEU 98 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1au1B1 LYS 99 H -0.10 0.52 -0.18 -0.55 8.42 8.11 1au1B1 LYS 99 HA -0.47 -0.02 0.42 -0.75 4.32 3.50 1au1B1 LYS 99 HB2 -0.03 0.09 0.13 -0.04 1.87 2.02 1au1B1 LYS 99 HB3 -0.08 0.15 0.22 -0.04 1.79 2.05 1au1B1 LYS 99 HG2 -0.08 -0.03 -0.16 -0.04 1.46 1.14 1au1B1 LYS 99 HG3 -0.08 -0.04 0.02 -0.04 1.46 1.32 1au1B1 LYS 99 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 1au1B1 LYS 99 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1au1B1 LYS 99 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1au1B1 LYS 99 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1au1B1 THR 100 H -0.07 0.71 -0.03 -0.55 8.28 8.35 1au1B1 THR 100 HA -0.05 -0.01 0.34 -0.75 4.39 3.92 1au1B1 THR 100 HB -0.01 0.16 0.15 -0.04 4.32 4.58 1au1B1 THR 100 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 1au1B1 VAL 101 H -0.10 0.50 -0.25 -0.55 8.24 7.84 1au1B1 VAL 101 HA -0.10 0.06 0.65 -0.75 4.13 3.98 1au1B1 VAL 101 HB -0.23 0.08 0.11 -0.04 2.12 2.04 1au1B1 VAL 101 HG13 -0.52 -0.02 -0.13 -0.04 0.97 0.26 1au1B1 VAL 101 HG23 -0.16 0.06 0.01 -0.04 0.95 0.82 1au1B1 LEU 102 H -0.16 0.73 -0.01 -0.55 8.37 8.38 1au1B1 LEU 102 HA -0.03 -0.02 0.31 -0.75 4.35 3.85 1au1B1 LEU 102 HB2 -0.28 0.09 0.16 -0.04 1.64 1.57 1au1B1 LEU 102 HB3 -0.13 -0.07 0.03 -0.04 1.64 1.43 1au1B1 LEU 102 HG -0.17 0.19 0.05 -0.04 1.64 1.67 1au1B1 LEU 102 HD13 -0.37 0.00 -0.16 -0.04 0.93 0.36 1au1B1 LEU 102 HD23 0.02 -0.05 -0.07 -0.04 0.89 0.74 1au1B1 GLU 103 H -0.10 0.57 -0.31 -0.55 8.60 8.22 1au1B1 GLU 103 HA -0.04 -0.03 0.28 -0.75 4.29 3.74 1au1B1 GLU 103 HB2 -0.05 0.18 0.07 -0.04 2.09 2.25 1au1B1 GLU 103 HB3 -0.03 -0.06 -0.05 -0.04 1.99 1.81 1au1B1 GLU 103 HG2 -0.04 -0.08 0.02 -0.04 2.34 2.20 1au1B1 GLU 103 HG3 -0.08 0.15 0.04 -0.04 2.34 2.40 1au1B1 GLU 104 H -0.03 0.35 -0.45 -0.55 8.60 7.92 1au1B1 GLU 104 HA -0.01 0.03 0.51 -0.75 4.29 4.08 1au1B1 GLU 104 HB2 -0.01 0.21 0.17 -0.04 2.09 2.43 1au1B1 GLU 104 HB3 0.01 -0.07 0.03 -0.04 1.99 1.93 1au1B1 GLU 104 HG2 -0.01 -0.08 0.09 -0.04 2.34 2.30 1au1B1 GLU 104 HG3 -0.03 0.28 0.18 -0.04 2.34 2.73 1au1B1 LYS 105 H 0.02 0.40 -0.16 -0.55 8.42 8.12 1au1B1 LYS 105 HA 0.02 0.19 0.91 -0.75 4.32 4.68 1au1B1 LYS 105 HB2 0.06 0.06 0.08 -0.04 1.87 2.03 1au1B1 LYS 105 HB3 0.04 -0.10 0.19 -0.04 1.79 1.87 1au1B1 LYS 105 HG2 0.03 0.03 0.01 -0.04 1.46 1.49 1au1B1 LYS 105 HG3 0.05 0.02 -0.18 -0.04 1.46 1.31 1au1B1 LYS 105 HD2 0.04 -0.04 0.02 -0.04 1.69 1.66 1au1B1 LYS 105 HD3 0.05 0.02 -0.00 -0.04 1.68 1.70 1au1B1 LYS 105 HE2 0.18 0.06 -0.04 -0.04 2.99 3.15 1au1B1 LYS 105 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 1au1B1 LEU 106 H 0.00 0.37 -0.50 -0.55 8.37 7.70 1au1B1 LEU 106 HA 0.01 0.07 0.30 -0.75 4.35 3.97 1au1B1 LEU 106 HB2 -0.01 0.04 0.16 -0.04 1.64 1.80 1au1B1 LEU 106 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 1au1B1 LEU 106 HG 0.01 -0.02 -0.15 -0.04 1.64 1.45 1au1B1 LEU 106 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1au1B1 LEU 106 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1au1B1 GLU 107 H 0.01 0.10 -0.41 -0.55 8.60 7.75 1au1B1 GLU 107 HA 0.02 0.21 0.75 -0.75 4.29 4.52 1au1B1 GLU 107 HB2 0.01 0.00 0.10 -0.04 2.09 2.16 1au1B1 GLU 107 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1au1B1 GLU 107 HG2 0.01 0.04 -0.39 -0.04 2.34 1.96 1au1B1 GLU 107 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 1au1B1 LYS 108 H 0.02 0.42 -0.17 -0.55 8.42 8.13 1au1B1 LYS 108 HA 0.02 0.08 0.51 -0.75 4.32 4.17 1au1B1 LYS 108 HB2 0.02 0.12 0.11 -0.04 1.87 2.08 1au1B1 LYS 108 HB3 0.02 -0.06 0.12 -0.04 1.79 1.83 1au1B1 LYS 108 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 1au1B1 LYS 108 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 1au1B1 LYS 108 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1au1B1 LYS 108 HD3 0.01 0.03 -0.10 -0.04 1.68 1.58 1au1B1 LYS 108 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1au1B1 LYS 108 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1au1B1 GLU 109 H 0.03 0.22 -0.45 -0.55 8.60 7.85 1au1B1 GLU 109 HA 0.02 0.08 0.83 -0.75 4.29 4.47 1au1B1 GLU 109 HB2 0.03 -0.05 -0.03 -0.04 2.09 1.99 1au1B1 GLU 109 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 1au1B1 GLU 109 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 1au1B1 GLU 109 HG3 0.03 0.12 -0.02 -0.04 2.34 2.43 1au1B1 ASP 110 H 0.02 0.10 0.13 -0.55 8.40 8.10 1au1B1 ASP 110 HA 0.07 0.30 1.04 -0.75 4.63 5.28 1au1B1 ASP 110 HB2 0.03 -0.05 0.00 -0.04 2.71 2.65 1au1B1 ASP 110 HB3 0.06 0.04 -0.05 -0.04 2.70 2.71 1au1B1 PHE 111 H 0.19 0.20 0.11 -0.55 8.34 8.29 1au1B1 PHE 111 HA 0.01 0.02 0.44 -0.75 4.62 4.33 1au1B1 PHE 111 HB2 0.01 0.06 0.15 -0.04 3.15 3.32 1au1B1 PHE 111 HB3 0.00 0.00 0.21 -0.04 3.06 3.23 1au1B1 PHE 111 HD2 0.00 0.00 -0.04 -0.04 7.28 7.21 1au1B1 PHE 111 HE2 0.00 0.01 -0.04 -0.04 7.38 7.30 1au1B1 PHE 111 HZ -0.00 0.00 -0.03 -0.04 7.32 7.26 1au1B1 THR 112 H -0.24 0.15 0.37 -0.55 8.28 8.02 1au1B1 THR 112 HA -0.09 0.30 0.94 -0.75 4.39 4.78 1au1B1 THR 112 HB -0.08 -0.12 0.19 -0.04 4.32 4.27 1au1B1 THR 112 HG23 -0.03 0.10 -0.09 -0.04 1.22 1.16 1au1B1 ARG 113 H -0.11 0.27 0.18 -0.55 8.46 8.25 1au1B1 ARG 113 HA -0.21 0.11 0.52 -0.75 4.34 4.01 1au1B1 ARG 113 HB2 -0.06 0.08 0.13 -0.04 1.90 2.01 1au1B1 ARG 113 HB3 -0.06 0.03 0.08 -0.04 1.80 1.80 1au1B1 ARG 113 HG2 -0.06 -0.02 -0.02 -0.04 1.67 1.53 1au1B1 ARG 113 HG3 -0.06 0.00 0.09 -0.04 1.67 1.66 1au1B1 ARG 113 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.17 1au1B1 ARG 113 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1au1B1 GLY 114 H -0.10 0.10 -0.13 -0.55 8.43 7.75 1au1B1 GLY 114 HA2 -0.08 0.13 0.46 -0.51 4.01 4.02 1au1B1 GLY 114 HA3 -0.08 0.10 0.29 -0.51 4.01 3.81 1au1B1 LYS 115 H -0.14 0.04 -0.28 -0.55 8.42 7.49 1au1B1 LYS 115 HA -0.06 0.11 0.44 -0.75 4.32 4.06 1au1B1 LYS 115 HB2 -0.19 -0.02 0.20 -0.04 1.87 1.82 1au1B1 LYS 115 HB3 -0.08 0.07 0.01 -0.04 1.79 1.75 1au1B1 LYS 115 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1au1B1 LYS 115 HG3 -0.06 -0.08 0.06 -0.04 1.46 1.35 1au1B1 LYS 115 HD2 -0.03 0.13 0.03 -0.04 1.69 1.79 1au1B1 LYS 115 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1au1B1 LYS 115 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1au1B1 LYS 115 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 1au1B1 LEU 116 H -0.32 0.54 0.01 -0.55 8.37 8.05 1au1B1 LEU 116 HA -0.17 0.06 0.45 -0.75 4.35 3.94 1au1B1 LEU 116 HB2 -0.64 0.07 0.11 -0.04 1.64 1.14 1au1B1 LEU 116 HB3 -0.25 -0.04 0.23 -0.04 1.64 1.54 1au1B1 LEU 116 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 1au1B1 LEU 116 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1au1B1 LEU 116 HD23 -0.06 -0.00 -0.20 -0.04 0.89 0.58 1au1B1 MET 117 H -0.18 0.58 -0.09 -0.55 8.47 8.23 1au1B1 MET 117 HA -0.37 0.02 0.40 -0.75 4.52 3.82 1au1B1 MET 117 HB2 -0.15 0.10 0.10 -0.04 2.15 2.16 1au1B1 MET 117 HB3 -0.35 -0.05 0.06 -0.04 2.03 1.64 1au1B1 MET 117 HG2 -0.10 0.13 0.14 -0.04 2.63 2.75 1au1B1 MET 117 HG3 -0.03 -0.02 0.03 -0.04 2.56 2.49 1au1B1 MET 117 HE3 0.12 0.00 0.01 -0.04 2.10 2.19 1au1B1 SER 118 H -0.13 0.38 -0.37 -0.55 8.46 7.79 1au1B1 SER 118 HA -0.04 -0.00 0.57 -0.75 4.49 4.27 1au1B1 SER 118 HB2 -0.00 0.17 0.15 -0.04 3.95 4.23 1au1B1 SER 118 HB3 -0.01 0.03 0.13 -0.04 3.93 4.05 1au1B1 SER 119 H -0.06 0.59 -0.04 -0.55 8.46 8.41 1au1B1 SER 119 HA 0.03 0.03 0.43 -0.75 4.49 4.23 1au1B1 SER 119 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 1au1B1 SER 119 HB3 -0.01 0.12 0.22 -0.04 3.93 4.22 1au1B1 LEU 120 H -0.08 0.54 -0.04 -0.55 8.37 8.24 1au1B1 LEU 120 HA 0.03 0.05 0.44 -0.75 4.35 4.12 1au1B1 LEU 120 HB2 -0.13 0.03 0.13 -0.04 1.64 1.63 1au1B1 LEU 120 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1au1B1 LEU 120 HG -0.01 0.09 0.06 -0.04 1.64 1.73 1au1B1 LEU 120 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1au1B1 LEU 120 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 1au1B1 HIS 121 H -0.23 0.51 -0.11 -0.55 8.41 8.03 1au1B1 HIS 121 HA 0.02 0.03 0.47 -0.75 4.63 4.40 1au1B1 HIS 121 HB2 -0.01 0.06 0.17 -0.04 3.26 3.44 1au1B1 HIS 121 HB3 -0.02 -0.08 0.10 -0.04 3.20 3.15 1au1B1 HIS 121 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.84 1au1B1 HIS 121 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.67 1au1B1 LEU 122 H 0.09 0.52 -0.28 -0.55 8.37 8.16 1au1B1 LEU 122 HA 0.09 0.01 0.52 -0.75 4.35 4.22 1au1B1 LEU 122 HB2 0.12 0.12 0.14 -0.04 1.64 1.98 1au1B1 LEU 122 HB3 0.28 -0.03 -0.08 -0.04 1.64 1.77 1au1B1 LEU 122 HG 0.06 0.18 0.06 -0.04 1.64 1.89 1au1B1 LEU 122 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1au1B1 LEU 122 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 1au1B1 LYS 123 H 0.12 0.65 -0.05 -0.55 8.42 8.58 1au1B1 LYS 123 HA 0.17 0.03 0.50 -0.75 4.32 4.26 1au1B1 LYS 123 HB2 0.08 0.07 0.24 -0.04 1.87 2.21 1au1B1 LYS 123 HB3 0.08 -0.05 0.05 -0.04 1.79 1.82 1au1B1 LYS 123 HG2 0.07 -0.04 0.05 -0.04 1.46 1.49 1au1B1 LYS 123 HG3 0.08 0.11 0.10 -0.04 1.46 1.72 1au1B1 LYS 123 HD2 0.05 -0.04 -0.14 -0.04 1.69 1.52 1au1B1 LYS 123 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1au1B1 LYS 123 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1au1B1 LYS 123 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1au1B1 ARG 124 H 0.11 0.60 -0.16 -0.55 8.46 8.46 1au1B1 ARG 124 HA 0.07 0.02 0.36 -0.75 4.34 4.04 1au1B1 ARG 124 HB2 0.10 0.10 0.11 -0.04 1.90 2.17 1au1B1 ARG 124 HB3 0.06 -0.03 0.03 -0.04 1.80 1.81 1au1B1 ARG 124 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 1au1B1 ARG 124 HG3 0.08 0.05 0.05 -0.04 1.67 1.81 1au1B1 ARG 124 HD2 0.14 0.00 -0.08 -0.04 3.22 3.24 1au1B1 ARG 124 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.20 1au1B1 TYR 125 H 0.15 0.41 -0.26 -0.55 8.29 8.04 1au1B1 TYR 125 HA -0.06 0.14 0.57 -0.75 4.56 4.46 1au1B1 TYR 125 HB2 -0.12 0.08 0.21 -0.04 3.06 3.18 1au1B1 TYR 125 HB3 -0.24 0.06 0.31 -0.04 2.98 3.06 1au1B1 TYR 125 HD2 -0.70 0.19 -0.07 -0.04 7.15 6.54 1au1B1 TYR 125 HE2 -0.30 -0.07 -0.15 -0.04 6.85 6.29 1au1B1 TYR 126 H -0.05 0.56 0.00 -0.55 8.29 8.26 1au1B1 TYR 126 HA -0.40 -0.01 0.34 -0.75 4.56 3.73 1au1B1 TYR 126 HB2 -0.00 0.14 0.11 -0.04 3.06 3.26 1au1B1 TYR 126 HB3 -0.06 -0.02 0.04 -0.04 2.98 2.90 1au1B1 TYR 126 HD2 -0.03 0.08 -0.02 -0.04 7.15 7.15 1au1B1 TYR 126 HE2 0.12 -0.03 -0.04 -0.04 6.85 6.86 1au1B1 GLY 127 H 0.06 0.30 -0.62 -0.55 8.43 7.62 1au1B1 GLY 127 HA2 0.05 -0.01 0.41 -0.51 4.01 3.95 1au1B1 GLY 127 HA3 0.04 0.07 0.32 -0.51 4.01 3.94 1au1B1 ARG 128 H -0.01 0.68 -0.02 -0.55 8.46 8.55 1au1B1 ARG 128 HA 0.05 -0.05 0.32 -0.75 4.34 3.91 1au1B1 ARG 128 HB2 0.07 0.16 0.16 -0.04 1.90 2.25 1au1B1 ARG 128 HB3 0.16 -0.08 0.03 -0.04 1.80 1.87 1au1B1 ARG 128 HG2 0.00 -0.10 0.07 -0.04 1.67 1.60 1au1B1 ARG 128 HG3 0.03 0.29 0.20 -0.04 1.67 2.15 1au1B1 ARG 128 HD2 0.11 0.09 0.04 -0.04 3.22 3.42 1au1B1 ARG 128 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.11 1au1B1 ILE 129 H -0.21 0.50 -0.33 -0.55 8.25 7.67 1au1B1 ILE 129 HA -0.42 0.00 0.47 -0.75 4.18 3.48 1au1B1 ILE 129 HB -0.26 0.16 0.14 -0.04 1.89 1.89 1au1B1 ILE 129 HG12 -1.34 -0.06 -0.04 -0.04 1.49 0.01 1au1B1 ILE 129 HG13 -0.91 0.25 -0.09 -0.04 1.21 0.42 1au1B1 ILE 129 HG23 -0.40 -0.02 -0.10 -0.04 0.93 0.37 1au1B1 ILE 129 HD13 -0.69 -0.02 -0.08 -0.04 0.88 0.05 1au1B1 LEU 130 H -0.06 0.75 0.02 -0.55 8.37 8.54 1au1B1 LEU 130 HA -0.09 -0.00 0.43 -0.75 4.35 3.93 1au1B1 LEU 130 HB2 0.02 0.16 0.22 -0.04 1.64 2.00 1au1B1 LEU 130 HB3 0.01 -0.07 0.01 -0.04 1.64 1.56 1au1B1 LEU 130 HG -0.00 0.07 0.06 -0.04 1.64 1.72 1au1B1 LEU 130 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 1au1B1 LEU 130 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.78 1au1B1 HIS 131 H 0.11 0.69 -0.13 -0.55 8.41 8.54 1au1B1 HIS 131 HA -0.04 -0.01 0.42 -0.75 4.63 4.25 1au1B1 HIS 131 HB2 0.01 0.03 0.07 -0.04 3.26 3.32 1au1B1 HIS 131 HB3 0.03 0.14 0.11 -0.04 3.20 3.44 1au1B1 HIS 131 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.93 1au1B1 HIS 131 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 1au1B1 TYR 132 H 0.19 0.48 -0.37 -0.55 8.29 8.04 1au1B1 TYR 132 HA -0.02 -0.01 0.41 -0.75 4.56 4.19 1au1B1 TYR 132 HB2 0.24 0.08 0.12 -0.04 3.06 3.45 1au1B1 TYR 132 HB3 0.07 0.19 0.14 -0.04 2.98 3.34 1au1B1 TYR 132 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 1au1B1 TYR 132 HE2 -0.02 0.00 0.01 -0.04 6.85 6.81 1au1B1 LEU 133 H -0.13 0.50 -0.16 -0.55 8.37 8.04 1au1B1 LEU 133 HA -0.55 -0.03 0.50 -0.75 4.35 3.51 1au1B1 LEU 133 HB2 -0.33 0.18 0.17 -0.04 1.64 1.62 1au1B1 LEU 133 HB3 -0.60 -0.03 -0.06 -0.04 1.64 0.91 1au1B1 LEU 133 HG -0.39 0.11 -0.02 -0.04 1.64 1.30 1au1B1 LEU 133 HD13 -0.75 0.00 -0.05 -0.04 0.93 0.09 1au1B1 LEU 133 HD23 -1.08 -0.03 -0.14 -0.04 0.89 -0.39 1au1B1 LYS 134 H -0.40 0.55 -0.12 -0.55 8.42 7.90 1au1B1 LYS 134 HA -0.85 0.01 0.43 -0.75 4.32 3.16 1au1B1 LYS 134 HB2 -0.16 0.06 0.12 -0.04 1.87 1.84 1au1B1 LYS 134 HB3 -0.32 0.12 0.19 -0.04 1.79 1.74 1au1B1 LYS 134 HG2 -0.18 0.00 -0.15 -0.04 1.46 1.09 1au1B1 LYS 134 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 1au1B1 LYS 134 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1au1B1 LYS 134 HD3 -0.14 0.01 0.00 -0.04 1.68 1.51 1au1B1 LYS 134 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.85 1au1B1 LYS 134 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1au1B1 ALA 135 H -0.42 0.65 -0.03 -0.55 8.40 8.06 1au1B1 ALA 135 HA -0.25 0.03 0.41 -0.75 4.34 3.76 1au1B1 ALA 135 HB3 -0.27 0.01 0.10 -0.04 1.41 1.21 1au1B1 LYS 136 H -0.50 0.43 -0.40 -0.55 8.42 7.40 1au1B1 LYS 136 HA -0.27 0.10 0.56 -0.75 4.32 3.95 1au1B1 LYS 136 HB2 -0.59 0.11 0.19 -0.04 1.87 1.54 1au1B1 LYS 136 HB3 -0.35 -0.21 0.20 -0.04 1.79 1.39 1au1B1 LYS 136 HG2 -0.96 0.17 0.08 -0.04 1.46 0.71 1au1B1 LYS 136 HG3 -1.08 -0.11 0.03 -0.04 1.46 0.26 1au1B1 LYS 136 HD2 -0.23 -0.10 0.00 -0.04 1.69 1.33 1au1B1 LYS 136 HD3 -0.26 0.08 -0.05 -0.04 1.68 1.41 1au1B1 LYS 136 HE2 -0.23 0.03 -0.05 -0.04 2.99 2.70 1au1B1 LYS 136 HE3 -0.11 -0.04 -0.03 -0.04 2.99 2.77 1au1B1 GLU 137 H -0.35 0.47 -0.81 -0.55 8.60 7.37 1au1B1 GLU 137 HA -0.22 0.10 0.32 -0.75 4.29 3.74 1au1B1 GLU 137 HB2 -0.08 0.02 -0.15 -0.04 2.09 1.84 1au1B1 GLU 137 HB3 -0.00 -0.06 0.18 -0.04 1.99 2.07 1au1B1 GLU 137 HG2 -0.05 -0.01 0.06 -0.04 2.34 2.29 1au1B1 GLU 137 HG3 -0.12 0.16 -0.04 -0.04 2.34 2.30 1au1B1 TYR 138 H -0.68 0.63 -0.28 -0.55 8.29 7.41 1au1B1 TYR 138 HA -0.29 -0.04 0.27 -0.75 4.56 3.75 1au1B1 TYR 138 HB2 0.05 0.07 0.09 -0.04 3.06 3.23 1au1B1 TYR 138 HB3 0.27 0.22 0.22 -0.04 2.98 3.65 1au1B1 TYR 138 HD2 -0.11 0.06 -0.21 -0.04 7.15 6.84 1au1B1 TYR 138 HE2 -0.10 0.01 -0.04 -0.04 6.85 6.68 1au1B1 SER 139 H -0.13 0.25 -0.15 -0.55 8.46 7.88 1au1B1 SER 139 HA 0.06 0.19 0.45 -0.75 4.49 4.43 1au1B1 SER 139 HB2 0.01 -0.12 0.16 -0.04 3.95 3.97 1au1B1 SER 139 HB3 -0.05 0.31 0.13 -0.04 3.93 4.29 1au1B1 HIS 140 H 0.12 0.24 0.16 -0.55 8.41 8.39 1au1B1 HIS 140 HA -0.07 0.09 0.35 -0.75 4.63 4.25 1au1B1 HIS 140 HB2 -0.08 0.27 0.14 -0.04 3.26 3.55 1au1B1 HIS 140 HB3 -0.03 -0.04 0.11 -0.04 3.20 3.19 1au1B1 HIS 140 HD2 -0.05 0.01 0.08 -0.04 6.97 6.96 1au1B1 HIS 140 HE1 0.02 -0.03 0.04 -0.04 7.75 7.74 1au1B1 CYS 141 H 0.07 0.10 -0.13 -0.55 8.50 7.99 1au1B1 CYS 141 HA 0.02 0.18 0.44 -0.75 4.58 4.46 1au1B1 CYS 141 HB2 0.01 0.04 0.05 -0.04 2.97 3.02 1au1B1 CYS 141 HB3 0.03 -0.08 0.08 -0.04 2.97 2.96 1au1B1 ALA 142 H 0.05 0.18 -0.49 -0.55 8.40 7.60 1au1B1 ALA 142 HA 0.23 0.12 0.62 -0.75 4.34 4.55 1au1B1 ALA 142 HB3 -0.29 0.06 0.05 -0.04 1.41 1.18 1au1B1 TRP 143 H 0.20 0.45 -0.13 -0.55 7.97 7.94 1au1B1 TRP 143 HE1 0.01 0.51 0.17 -0.04 10.20 10.85 1au1B1 TRP 143 HA 0.09 0.04 0.32 -0.75 4.62 4.32 1au1B1 TRP 143 HB2 -0.16 0.12 0.14 -0.04 3.23 3.30 1au1B1 TRP 143 HB3 -0.25 -0.00 -0.04 -0.04 3.23 2.89 1au1B1 TRP 143 HD1 -0.14 0.17 -0.24 -0.04 7.22 6.97 1au1B1 TRP 143 HE3 0.12 -0.11 0.01 -0.04 7.59 7.57 1au1B1 TRP 143 HZ2 -0.05 0.01 -0.54 -0.04 7.44 6.81 1au1B1 TRP 143 HZ3 -1.10 -0.05 -0.17 -0.04 7.13 5.77 1au1B1 TRP 143 HH2 -0.31 0.36 -0.12 -0.04 7.19 7.08 1au1B1 THR 144 H 0.32 0.30 -0.33 -0.55 8.28 8.02 1au1B1 THR 144 HA 0.46 0.10 0.46 -0.75 4.39 4.66 1au1B1 THR 144 HB 0.15 -0.02 0.09 -0.04 4.32 4.50 1au1B1 THR 144 HG23 0.13 0.02 -0.09 -0.04 1.22 1.24 1au1B1 ILE 145 H 0.22 0.19 -0.38 -0.55 8.25 7.73 1au1B1 ILE 145 HA 0.14 0.09 0.24 -0.75 4.18 3.91 1au1B1 ILE 145 HB 0.27 0.19 0.11 -0.04 1.89 2.42 1au1B1 ILE 145 HG12 0.09 -0.05 -0.22 -0.04 1.49 1.27 1au1B1 ILE 145 HG13 0.14 0.10 0.07 -0.04 1.21 1.49 1au1B1 ILE 145 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 1au1B1 ILE 145 HD13 0.16 -0.11 0.02 -0.04 0.88 0.91 1au1B1 VAL 146 H 0.22 0.46 -0.29 -0.55 8.24 8.08 1au1B1 VAL 146 HA 0.01 0.02 0.43 -0.75 4.13 3.83 1au1B1 VAL 146 HB 0.13 0.07 0.06 -0.04 2.12 2.33 1au1B1 VAL 146 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 1au1B1 VAL 146 HG23 -0.13 0.06 -0.09 -0.04 0.95 0.76 1au1B1 ARG 147 H 0.40 0.66 -0.13 -0.55 8.46 8.84 1au1B1 ARG 147 HA 0.40 -0.01 0.39 -0.75 4.34 4.37 1au1B1 ARG 147 HB2 0.45 0.01 0.13 -0.04 1.90 2.45 1au1B1 ARG 147 HB3 0.31 0.14 0.23 -0.04 1.80 2.43 1au1B1 ARG 147 HG2 -0.12 -0.04 -0.31 -0.04 1.67 1.16 1au1B1 ARG 147 HG3 -0.14 -0.05 0.02 -0.04 1.67 1.46 1au1B1 ARG 147 HD2 -0.36 0.02 0.01 -0.04 3.22 2.86 1au1B1 ARG 147 HD3 0.22 -0.04 0.02 -0.04 3.22 3.38 1au1B1 VAL 148 H 0.14 0.55 -0.19 -0.55 8.24 8.20 1au1B1 VAL 148 HA -0.06 0.03 0.42 -0.75 4.13 3.78 1au1B1 VAL 148 HB 0.10 0.13 0.12 -0.04 2.12 2.43 1au1B1 VAL 148 HG13 0.07 -0.01 -0.09 -0.04 0.97 0.90 1au1B1 VAL 148 HG23 0.06 0.04 0.05 -0.04 0.95 1.05 1au1B1 GLU 149 H 0.12 0.38 -0.36 -0.55 8.60 8.20 1au1B1 GLU 149 HA 0.15 0.00 0.43 -0.75 4.29 4.12 1au1B1 GLU 149 HB2 0.10 0.08 0.14 -0.04 2.09 2.37 1au1B1 GLU 149 HB3 -0.00 0.16 0.17 -0.04 1.99 2.28 1au1B1 GLU 149 HG2 -0.34 -0.01 -0.05 -0.04 2.34 1.90 1au1B1 GLU 149 HG3 0.13 -0.04 -0.18 -0.04 2.34 2.21 1au1B1 ILE 150 H 0.16 0.62 -0.09 -0.55 8.25 8.40 1au1B1 ILE 150 HA 0.26 -0.01 0.47 -0.75 4.18 4.14 1au1B1 ILE 150 HB 0.29 0.14 0.16 -0.04 1.89 2.45 1au1B1 ILE 150 HG12 0.27 0.25 0.04 -0.04 1.49 2.01 1au1B1 ILE 150 HG13 0.57 -0.02 -0.00 -0.04 1.21 1.73 1au1B1 ILE 150 HG23 0.34 -0.02 -0.06 -0.04 0.93 1.15 1au1B1 ILE 150 HD13 0.25 -0.03 -0.07 -0.04 0.88 0.98 1au1B1 LEU 151 H 0.04 0.67 -0.14 -0.55 8.37 8.40 1au1B1 LEU 151 HA 0.01 0.00 0.41 -0.75 4.35 4.02 1au1B1 LEU 151 HB2 -0.18 0.13 0.16 -0.04 1.64 1.71 1au1B1 LEU 151 HB3 -0.22 -0.05 -0.00 -0.04 1.64 1.33 1au1B1 LEU 151 HG -0.39 0.10 0.01 -0.04 1.64 1.32 1au1B1 LEU 151 HD13 -1.28 0.00 -0.10 -0.04 0.93 -0.49 1au1B1 LEU 151 HD23 -0.80 -0.03 -0.01 -0.04 0.89 0.01 1au1B1 ARG 152 H 0.10 0.50 -0.31 -0.55 8.46 8.20 1au1B1 ARG 152 HA 0.05 0.01 0.45 -0.75 4.34 4.09 1au1B1 ARG 152 HB2 0.09 0.07 0.15 -0.04 1.90 2.17 1au1B1 ARG 152 HB3 0.18 0.20 0.18 -0.04 1.80 2.32 1au1B1 ARG 152 HG2 0.25 -0.04 -0.09 -0.04 1.67 1.75 1au1B1 ARG 152 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.64 1au1B1 ARG 152 HD2 0.21 -0.03 0.01 -0.04 3.22 3.36 1au1B1 ARG 152 HD3 0.14 -0.04 0.00 -0.04 3.22 3.29 1au1B1 ASN 153 H 0.23 0.39 -0.34 -0.55 8.53 8.26 1au1B1 ASN 153 HD21 0.46 -0.09 -0.06 -0.04 7.03 7.30 1au1B1 ASN 153 HD22 0.32 0.26 0.04 -0.04 7.74 8.32 1au1B1 ASN 153 HA 0.47 -0.01 0.39 -0.75 4.76 4.85 1au1B1 ASN 153 HB2 0.26 0.22 0.28 -0.04 2.88 3.60 1au1B1 ASN 153 HB3 0.13 -0.07 -0.04 -0.04 2.79 2.77 1au1B1 PHE 154 H 0.34 0.57 -0.20 -0.55 8.34 8.50 1au1B1 PHE 154 HA 0.09 -0.04 0.48 -0.75 4.62 4.40 1au1B1 PHE 154 HB2 0.03 0.19 0.17 -0.04 3.15 3.51 1au1B1 PHE 154 HB3 0.04 -0.03 0.03 -0.04 3.06 3.06 1au1B1 PHE 154 HD2 0.02 0.10 0.00 -0.04 7.28 7.36 1au1B1 PHE 154 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1au1B1 PHE 154 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1au1B1 TYR 155 H 0.15 0.43 -0.44 -0.55 8.29 7.88 1au1B1 TYR 155 HA -0.01 0.03 0.46 -0.75 4.56 4.29 1au1B1 TYR 155 HB2 -0.11 0.00 0.14 -0.04 3.06 3.05 1au1B1 TYR 155 HB3 -0.52 0.25 0.21 -0.04 2.98 2.87 1au1B1 TYR 155 HD2 -0.58 0.03 -0.08 -0.04 7.15 6.47 1au1B1 TYR 155 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 1au1B1 PHE 156 H -0.07 0.38 -0.22 -0.55 8.34 7.87 1au1B1 PHE 156 HA 0.00 0.05 0.45 -0.75 4.62 4.37 1au1B1 PHE 156 HB2 0.03 0.10 0.10 -0.04 3.15 3.35 1au1B1 PHE 156 HB3 0.03 0.08 0.09 -0.04 3.06 3.21 1au1B1 PHE 156 HD2 0.15 0.00 0.05 -0.04 7.28 7.44 1au1B1 PHE 156 HE2 0.11 -0.04 -0.07 -0.04 7.38 7.33 1au1B1 PHE 156 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.22 1au1B1 ILE 157 H 0.08 0.38 -0.10 -0.55 8.25 8.06 1au1B1 ILE 157 HA -0.01 0.01 0.49 -0.75 4.18 3.92 1au1B1 ILE 157 HB -0.14 0.06 0.16 -0.04 1.89 1.93 1au1B1 ILE 157 HG12 -0.12 -0.05 -0.02 -0.04 1.49 1.27 1au1B1 ILE 157 HG13 -0.16 0.27 -0.07 -0.04 1.21 1.21 1au1B1 ILE 157 HG23 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1au1B1 ILE 157 HD13 -0.76 -0.01 -0.09 -0.04 0.88 -0.02 1au1B1 ASN 158 H 0.02 0.62 -0.27 -0.55 8.53 8.36 1au1B1 ASN 158 HD21 0.07 -0.02 -0.02 -0.04 7.03 7.01 1au1B1 ASN 158 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1au1B1 ASN 158 HA 0.03 -0.00 0.37 -0.75 4.76 4.41 1au1B1 ASN 158 HB2 -0.13 0.22 0.23 -0.04 2.88 3.15 1au1B1 ASN 158 HB3 -0.07 -0.05 -0.00 -0.04 2.79 2.63 1au1B1 ARG 159 H -0.13 0.43 -0.12 -0.55 8.46 8.09 1au1B1 ARG 159 HA -0.05 -0.00 0.31 -0.75 4.34 3.85 1au1B1 ARG 159 HB2 -0.17 0.08 0.17 -0.04 1.90 1.93 1au1B1 ARG 159 HB3 0.08 0.11 0.15 -0.04 1.80 2.10 1au1B1 ARG 159 HG2 0.21 -0.02 -0.07 -0.04 1.67 1.74 1au1B1 ARG 159 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 1au1B1 ARG 159 HD2 0.18 -0.06 -0.02 -0.04 3.22 3.28 1au1B1 ARG 159 HD3 0.12 -0.01 -0.00 -0.04 3.22 3.29 1au1B1 LEU 160 H 0.05 0.59 -0.19 -0.55 8.37 8.26 1au1B1 LEU 160 HA 0.28 0.01 0.45 -0.75 4.35 4.34 1au1B1 LEU 160 HB2 -0.02 0.10 0.14 -0.04 1.64 1.83 1au1B1 LEU 160 HB3 -0.08 -0.10 0.04 -0.04 1.64 1.47 1au1B1 LEU 160 HG -0.05 0.20 0.10 -0.04 1.64 1.85 1au1B1 LEU 160 HD13 -0.18 -0.02 -0.04 -0.04 0.93 0.64 1au1B1 LEU 160 HD23 -0.66 -0.02 0.06 -0.04 0.89 0.22 1au1B1 THR 161 H 0.04 0.63 -0.19 -0.55 8.28 8.21 1au1B1 THR 161 HA 0.06 -0.04 0.41 -0.75 4.39 4.06 1au1B1 THR 161 HB 0.02 0.20 0.12 -0.04 4.32 4.62 1au1B1 THR 161 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.13 1au1B1 GLY 162 H -0.01 0.41 -0.60 -0.55 8.43 7.68 1au1B1 GLY 162 HA2 -0.08 0.04 0.50 -0.51 4.01 3.97 1au1B1 GLY 162 HA3 -0.20 0.07 0.28 -0.51 4.01 3.66 1au1B1 TYR 163 H 0.12 0.56 -0.39 -0.55 8.29 8.03 1au1B1 TYR 163 HA 0.03 0.14 0.82 -0.75 4.56 4.80 1au1B1 TYR 163 HB2 0.05 0.17 0.12 -0.04 3.06 3.35 1au1B1 TYR 163 HB3 0.05 -0.07 0.06 -0.04 2.98 2.99 1au1B1 TYR 163 HD2 0.05 0.02 0.13 -0.04 7.15 7.30 1au1B1 TYR 163 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 1au1B1 LEU 164 H 0.09 0.34 -0.43 -0.55 8.37 7.82 1au1B1 LEU 164 HA 0.25 0.05 0.57 -0.75 4.35 4.46 1au1B1 LEU 164 HB2 0.10 0.24 0.29 -0.04 1.64 2.23 1au1B1 LEU 164 HB3 0.17 -0.08 0.17 -0.04 1.64 1.85 1au1B1 LEU 164 HG 0.12 0.06 0.00 -0.04 1.64 1.79 1au1B1 LEU 164 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1au1B1 LEU 164 HD23 0.24 -0.03 -0.13 -0.04 0.89 0.93 1au1B1 ARG 165 H 0.06 0.50 -0.02 -0.55 8.46 8.45 1au1B1 ARG 165 HA 0.11 0.11 0.62 -0.75 4.34 4.42 1au1B1 ARG 165 HB2 0.03 -0.12 -0.03 -0.04 1.90 1.74 1au1B1 ARG 165 HB3 0.04 0.12 -0.29 -0.04 1.80 1.63 1au1B1 ARG 165 HG2 0.01 0.05 -0.31 -0.04 1.67 1.38 1au1B1 ARG 165 HG3 0.01 -0.03 -0.24 -0.04 1.67 1.37 1au1B1 ARG 165 HD2 -0.00 -0.07 -0.09 -0.04 3.22 3.02 1au1B1 ARG 165 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.07 1au1B1 ASN 166 H 0.06 0.06 -0.01 -0.55 8.53 8.09 1au1B1 ASN 166 HD21 0.01 -0.00 -0.10 -0.04 7.03 6.89 1au1B1 ASN 166 HD22 -0.00 0.08 -0.07 -0.04 7.74 7.71 1au1B1 ASN 166 HA 0.03 0.04 0.19 -0.75 4.76 4.27 1au1B1 ASN 166 HB2 -0.03 0.28 0.43 -0.04 2.88 3.52 1au1B1 ASN 166 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.86