============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 11 0.840 38.934 -66.411 1.989 -99.200 -91.000 TYR 25 0.840 12.673 -45.997 1.451 -99.200 -91.000 PHE 38 1.000 28.854 -57.049 -3.017 -99.200 -91.000 PHE 41 1.000 28.084 -55.026 3.181 -99.200 -91.000 HIS 53 0.900 49.367 -56.122 8.974 -99.200 -91.000 TYR 55 0.840 51.542 -51.442 4.279 -99.200 -91.000 HIS 65 0.900 41.713 -39.062 -10.993 -99.200 -91.000 TYR 66 0.840 44.129 -48.535 -10.617 -99.200 -91.000 PHE 69 1.000 39.302 -48.809 -0.379 -99.200 -91.000 TYR 72 0.840 51.577 -43.754 1.236 -99.200 -91.000 TYR 89 0.840 25.221 -61.712 -13.447 -99.200 -91.000 PHE 99 1.000 34.870 -60.773 -10.682 -99.200 -91.000 TYR 104 0.840 41.715 -51.139 -23.807 -99.200 -91.000 PHE 107 1.000 44.904 -46.912 -14.637 -99.200 -91.000 TYR 117 0.840 49.697 -41.117 -4.124 -99.200 -91.000 PHE 119 1.000 50.340 -48.868 -14.014 -99.200 -91.000 TYR 122 0.840 49.310 -46.719 -7.273 -99.200 -91.000 HIS 125 0.900 48.786 -51.600 -10.142 -99.200 -91.000 TRP 126 1.040 47.617 -56.917 -3.910 -99.200 -91.000 TRP6 126 1.020 47.778 -56.717 -1.582 -99.200 -91.000 TYR 130 0.840 33.120 -58.515 -1.833 -99.200 -91.000 TYR 132 0.840 25.743 -59.821 -7.060 -99.200 -91.000 TYR 138 0.840 9.657 -55.199 3.151 -99.200 -91.000 TYR 150 0.840 23.854 -60.192 -1.932 -99.200 -91.000 PHE 156 1.000 38.692 -62.826 -7.165 -99.200 -91.000 TRP 161 1.040 50.298 -59.917 -12.787 -99.200 -91.000 TRP6 161 1.020 50.849 -62.097 -13.535 -99.200 -91.000 HIS 175 0.900 33.247 -66.717 -19.371 -99.200 -91.000 HIS 177 0.900 33.931 -73.344 -13.402 -99.200 -91.000 TYR 178 0.840 35.427 -68.452 -4.957 -99.200 -91.000 PHE 181 1.000 37.895 -65.023 -11.910 -99.200 -91.000 PHE 188 1.000 47.499 -61.115 -20.261 -99.200 -91.000 PHE 194 1.000 47.463 -56.194 -17.118 -99.200 -91.000 TYR 197 0.840 46.000 -58.826 -25.304 -99.200 -91.000 TRP 198 1.040 44.955 -56.170 -21.555 -99.200 -91.000 TRP6 198 1.020 42.856 -55.999 -22.645 -99.200 -91.000 TYR 201 0.840 42.427 -55.001 -27.578 -99.200 -91.000 TYR 204 0.840 48.126 -57.532 -29.646 -99.200 -91.000 TYR 210 0.840 50.980 -59.866 -26.804 -99.200 -91.000 TRP 213 1.040 52.140 -57.671 -33.043 -99.200 -91.000 TRP6 213 1.020 52.577 -56.475 -31.050 -99.200 -91.000 TYR 215 0.840 57.094 -65.787 -31.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1az4B1 SER 2 HA 0.03 -0.02 0.24 -0.75 4.49 3.98 1az4B1 SER 2 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.94 1az4B1 SER 2 HB3 -0.01 -0.17 -0.01 -0.04 3.93 3.69 1az4B1 LEU 3 H -0.10 0.16 0.10 -0.55 8.37 7.98 1az4B1 LEU 3 HA -0.79 0.20 0.39 -0.75 4.35 3.40 1az4B1 LEU 3 HB2 -0.40 0.09 0.09 -0.04 1.64 1.39 1az4B1 LEU 3 HB3 -0.14 -0.10 0.08 -0.04 1.64 1.44 1az4B1 LEU 3 HG -0.20 -0.03 -0.10 -0.04 1.64 1.28 1az4B1 LEU 3 HD13 -0.45 0.05 -0.09 -0.04 0.93 0.40 1az4B1 LEU 3 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1az4B1 ARG 4 H 0.05 0.06 -0.17 -0.55 8.46 7.84 1az4B1 ARG 4 HA -0.24 0.07 0.24 -0.75 4.34 3.66 1az4B1 ARG 4 HB2 0.01 0.01 0.03 -0.04 1.90 1.91 1az4B1 ARG 4 HB3 -0.11 -0.00 0.01 -0.04 1.80 1.66 1az4B1 ARG 4 HG2 -0.46 0.05 -0.33 -0.04 1.67 0.88 1az4B1 ARG 4 HG3 -1.27 -0.01 -0.06 -0.04 1.67 0.29 1az4B1 ARG 4 HD2 -0.53 -0.02 -0.05 -0.04 3.22 2.57 1az4B1 ARG 4 HD3 -0.22 0.02 -0.06 -0.04 3.22 2.92 1az4B1 SER 5 H -0.10 0.15 -0.18 -0.55 8.46 7.78 1az4B1 SER 5 HA -0.15 0.08 0.52 -0.75 4.49 4.19 1az4B1 SER 5 HB2 -0.06 0.02 0.03 -0.04 3.95 3.90 1az4B1 SER 5 HB3 -0.07 -0.03 0.07 -0.04 3.93 3.86 1az4B1 ASP 6 H -0.07 0.46 -0.16 -0.55 8.40 8.08 1az4B1 ASP 6 HA -0.01 0.02 0.35 -0.75 4.63 4.24 1az4B1 ASP 6 HB2 -0.04 0.20 0.18 -0.04 2.71 3.01 1az4B1 ASP 6 HB3 0.10 -0.02 -0.07 -0.04 2.70 2.67 1az4B1 LEU 7 H -0.11 0.73 -0.09 -0.55 8.37 8.36 1az4B1 LEU 7 HA -0.06 0.04 0.38 -0.75 4.35 3.95 1az4B1 LEU 7 HB2 -0.06 0.06 0.03 -0.04 1.64 1.62 1az4B1 LEU 7 HB3 -0.13 -0.01 0.10 -0.04 1.64 1.57 1az4B1 LEU 7 HG -0.12 -0.02 -0.23 -0.04 1.64 1.22 1az4B1 LEU 7 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.71 1az4B1 LEU 7 HD23 0.11 -0.02 -0.14 -0.04 0.89 0.80 1az4B1 ILE 8 H -0.23 0.62 -0.10 -0.55 8.25 7.99 1az4B1 ILE 8 HA -0.31 -0.00 0.25 -0.75 4.18 3.36 1az4B1 ILE 8 HB -0.36 -0.00 0.12 -0.04 1.89 1.61 1az4B1 ILE 8 HG12 -0.35 -0.00 0.05 -0.04 1.49 1.15 1az4B1 ILE 8 HG13 -0.80 0.02 -0.08 -0.04 1.21 0.31 1az4B1 ILE 8 HG23 -0.27 0.05 0.08 -0.04 0.93 0.75 1az4B1 ILE 8 HD13 -0.40 -0.01 -0.07 -0.04 0.88 0.36 1az4B1 ASN 9 H -0.16 0.53 -0.42 -0.55 8.53 7.92 1az4B1 ASN 9 HA -0.17 0.04 0.67 -0.75 4.76 4.55 1az4B1 ASN 9 HB2 -0.06 0.28 0.16 -0.04 2.88 3.22 1az4B1 ASN 9 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.77 1az4B1 ASN 9 HD21 0.01 -0.07 -0.00 -0.04 7.03 6.93 1az4B1 ASN 9 HD22 -0.04 0.11 -0.00 -0.04 7.74 7.77 1az4B1 ALA 10 H -0.10 0.56 -0.37 -0.55 8.40 7.94 1az4B1 ALA 10 HA -0.00 0.03 0.64 -0.75 4.34 4.25 1az4B1 ALA 10 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1az4B1 LEU 11 H -0.13 0.29 -0.11 -0.55 8.37 7.87 1az4B1 LEU 11 HA 0.02 0.11 0.49 -0.75 4.35 4.21 1az4B1 LEU 11 HB2 -0.23 0.13 0.04 -0.04 1.64 1.53 1az4B1 LEU 11 HB3 -0.07 -0.04 -0.07 -0.04 1.64 1.42 1az4B1 LEU 11 HG -0.12 0.08 -0.13 -0.04 1.64 1.42 1az4B1 LEU 11 HD13 -0.22 -0.03 -0.13 -0.04 0.93 0.51 1az4B1 LEU 11 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 1az4B1 TYR 12 H -0.04 0.18 -0.39 -0.55 8.29 7.49 1az4B1 TYR 12 HA 0.01 0.05 0.48 -0.75 4.56 4.35 1az4B1 TYR 12 HB2 -0.01 0.06 0.11 -0.04 3.06 3.17 1az4B1 TYR 12 HB3 0.00 -0.05 0.04 -0.04 2.98 2.93 1az4B1 TYR 12 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1az4B1 TYR 12 HE2 0.03 0.08 -0.02 -0.04 6.85 6.89 1az4B1 ASP 13 H 0.09 0.17 -0.72 -0.55 8.40 7.39 1az4B1 ASP 13 HA 0.05 0.15 0.51 -0.75 4.63 4.59 1az4B1 ASP 19 HA -0.12 -0.02 0.28 -0.75 4.63 4.02 1az4B1 VAL 20 H -0.06 0.23 0.10 -0.55 8.24 7.97 1az4B1 VAL 20 HA 0.07 0.19 1.02 -0.75 4.13 4.66 1az4B1 VAL 20 HB -0.08 -0.06 -0.10 -0.04 2.12 1.85 1az4B1 VAL 20 HG13 0.12 0.00 -0.14 -0.04 0.97 0.91 1az4B1 VAL 20 HG23 -0.12 -0.01 -0.01 -0.04 0.95 0.77 1az4B1 CYS 21 H -0.03 0.08 0.16 -0.55 8.50 8.16 1az4B1 CYS 21 HA -0.12 0.27 0.93 -0.75 4.58 4.91 1az4B1 CYS 21 HB2 -0.05 -0.06 0.04 -0.04 2.97 2.86 1az4B1 CYS 21 HB3 -0.10 0.01 0.01 -0.04 2.97 2.85 1az4B1 GLY 22 H -0.03 0.17 0.17 -0.55 8.43 8.20 1az4B1 GLY 22 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1az4B1 GLY 22 HA3 0.02 0.16 0.24 -0.51 4.01 3.92 1az4B1 ILE 23 H 0.08 0.62 0.27 -0.55 8.25 8.67 1az4B1 ILE 23 HA 0.00 0.13 0.80 -0.75 4.18 4.36 1az4B1 ILE 23 HB 0.00 -0.02 0.07 -0.04 1.89 1.91 1az4B1 ILE 23 HG12 -0.06 -0.00 -0.02 -0.04 1.49 1.36 1az4B1 ILE 23 HG13 -0.03 -0.04 -0.17 -0.04 1.21 0.93 1az4B1 ILE 23 HG23 -0.05 0.02 -0.08 -0.04 0.93 0.78 1az4B1 ILE 23 HD13 -0.02 0.06 -0.03 -0.04 0.88 0.84 1az4B1 ILE 24 H 0.03 0.20 0.18 -0.55 8.25 8.11 1az4B1 ILE 24 HA 0.14 0.33 1.01 -0.75 4.18 4.91 1az4B1 ILE 24 HB 0.04 -0.02 -0.14 -0.04 1.89 1.74 1az4B1 ILE 24 HG12 0.05 0.22 -0.11 -0.04 1.49 1.60 1az4B1 ILE 24 HG13 0.06 0.04 -0.30 -0.04 1.21 0.97 1az4B1 ILE 24 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 1az4B1 ILE 24 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1az4B1 SER 25 H 0.14 0.53 0.21 -0.55 8.46 8.80 1az4B1 SER 25 HA 0.06 0.19 0.72 -0.75 4.49 4.70 1az4B1 SER 25 HB2 0.12 -0.24 -0.01 -0.04 3.95 3.77 1az4B1 SER 25 HB3 0.11 -0.02 0.13 -0.04 3.93 4.11 1az4B1 ALA 26 H 0.04 0.18 0.18 -0.55 8.40 8.25 1az4B1 ALA 26 HA 0.02 0.14 0.34 -0.75 4.34 4.09 1az4B1 ALA 26 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1az4B1 GLU 27 H 0.04 0.02 -0.18 -0.55 8.60 7.93 1az4B1 GLU 27 HA 0.02 0.18 0.56 -0.75 4.29 4.30 1az4B1 GLU 27 HB2 0.03 -0.06 0.04 -0.04 2.09 2.06 1az4B1 GLU 27 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 1az4B1 GLU 27 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1az4B1 GLU 27 HG3 0.02 -0.06 -0.01 -0.04 2.34 2.25 1az4B1 GLY 28 H 0.03 0.49 -0.57 -0.55 8.43 7.83 1az4B1 GLY 28 HA2 0.03 0.09 0.25 -0.51 4.01 3.86 1az4B1 GLY 28 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 1az4B1 LYS 29 H 0.03 -0.10 -0.42 -0.55 8.42 7.38 1az4B1 LYS 29 HA -0.05 0.22 0.62 -0.75 4.32 4.35 1az4B1 LYS 29 HB2 0.02 -0.16 0.04 -0.04 1.87 1.73 1az4B1 LYS 29 HB3 -0.29 0.07 -0.10 -0.04 1.79 1.43 1az4B1 LYS 29 HG2 -0.11 0.06 -0.01 -0.04 1.46 1.36 1az4B1 LYS 29 HG3 -0.03 0.03 -0.08 -0.04 1.46 1.33 1az4B1 LYS 29 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.56 1az4B1 LYS 29 HD3 -0.16 0.03 -0.04 -0.04 1.68 1.47 1az4B1 LYS 29 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1az4B1 LYS 29 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.87 1az4B1 ILE 30 H -0.05 0.40 0.31 -0.55 8.25 8.35 1az4B1 ILE 30 HA 0.13 0.32 0.93 -0.75 4.18 4.80 1az4B1 ILE 30 HB 0.08 -0.04 -0.06 -0.04 1.89 1.83 1az4B1 ILE 30 HG12 0.05 -0.01 -0.31 -0.04 1.49 1.17 1az4B1 ILE 30 HG13 0.04 0.06 -0.45 -0.04 1.21 0.81 1az4B1 ILE 30 HG23 0.05 -0.00 -0.40 -0.04 0.93 0.53 1az4B1 ILE 30 HD13 0.02 0.01 -0.25 -0.04 0.88 0.62 1az4B1 TYR 31 H 0.34 0.63 0.26 -0.55 8.29 8.97 1az4B1 TYR 31 HA 0.07 0.20 0.80 -0.75 4.56 4.88 1az4B1 TYR 31 HB2 0.01 -0.10 0.15 -0.04 3.06 3.08 1az4B1 TYR 31 HB3 0.02 0.11 0.04 -0.04 2.98 3.10 1az4B1 TYR 31 HD2 0.01 0.15 -0.05 -0.04 7.15 7.22 1az4B1 TYR 31 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.68 1az4B1 PRO 32 HA 0.02 0.15 0.52 -0.51 4.44 4.62 1az4B1 PRO 32 HB2 0.02 0.10 -0.16 -0.04 2.28 2.21 1az4B1 PRO 32 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.97 1az4B1 PRO 32 HG2 0.11 0.00 -0.10 -0.04 2.03 1.99 1az4B1 PRO 32 HG3 0.23 0.10 -0.01 -0.04 2.03 2.31 1az4B1 PRO 32 HD2 0.16 0.07 0.14 -0.04 3.68 4.01 1az4B1 PRO 32 HD3 0.34 0.18 0.10 -0.04 3.65 4.22 1az4B1 LEU 33 H -0.03 0.15 0.16 -0.55 8.37 8.11 1az4B1 LEU 33 HA 0.01 0.29 1.09 -0.75 4.35 4.99 1az4B1 LEU 33 HB2 -0.04 -0.08 -0.04 -0.04 1.64 1.45 1az4B1 LEU 33 HB3 -0.03 0.03 -0.00 -0.04 1.64 1.61 1az4B1 LEU 33 HG -0.06 0.05 -0.06 -0.04 1.64 1.53 1az4B1 LEU 33 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.68 1az4B1 LEU 33 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.62 1az4B1 GLY 34 H -0.05 0.11 0.14 -0.55 8.43 8.09 1az4B1 GLY 34 HA2 -0.02 0.10 0.22 -0.51 4.01 3.79 1az4B1 GLY 34 HA3 -0.00 0.12 0.30 -0.51 4.01 3.92 1az4B1 SER 35 H 0.00 0.02 -0.02 -0.55 8.46 7.92 1az4B1 SER 35 HA 0.07 -0.05 0.26 -0.75 4.49 4.02 1az4B1 ASP 36 H 0.01 0.21 -0.53 -0.55 8.40 7.54 1az4B1 ASP 36 HA 0.01 0.09 0.80 -0.75 4.63 4.77 1az4B1 ASP 36 HB2 0.01 0.15 0.18 -0.04 2.71 3.01 1az4B1 ASP 36 HB3 0.01 -0.09 0.08 -0.04 2.70 2.66 1az4B1 THR 37 H 0.02 0.27 0.11 -0.55 8.28 8.13 1az4B1 THR 37 HA 0.03 0.10 0.30 -0.75 4.39 4.07 1az4B1 THR 37 HB 0.02 -0.08 0.16 -0.04 4.32 4.39 1az4B1 THR 37 HG23 0.01 0.01 -0.15 -0.04 1.22 1.06 1az4B1 LYS 38 H 0.03 0.18 0.14 -0.55 8.42 8.21 1az4B1 LYS 38 HA 0.08 0.16 0.63 -0.75 4.32 4.44 1az4B1 VAL 39 H 0.01 0.26 -0.20 -0.55 8.24 7.76 1az4B1 VAL 39 HA -0.02 0.06 0.39 -0.75 4.13 3.80 1az4B1 VAL 39 HB -0.03 0.04 0.09 -0.04 2.12 2.18 1az4B1 VAL 39 HG13 -0.03 0.06 -0.10 -0.04 0.97 0.85 1az4B1 VAL 39 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.82 1az4B1 LEU 40 H -0.01 0.23 -0.47 -0.55 8.37 7.58 1az4B1 LEU 40 HA -0.22 0.07 0.26 -0.75 4.35 3.71 1az4B1 LEU 40 HB2 0.02 0.09 -0.06 -0.04 1.64 1.65 1az4B1 LEU 40 HB3 -0.21 0.03 -0.05 -0.04 1.64 1.38 1az4B1 LEU 40 HG -0.08 -0.06 -0.14 -0.04 1.64 1.33 1az4B1 LEU 40 HD13 -0.15 0.02 -0.09 -0.04 0.93 0.68 1az4B1 LEU 40 HD23 -0.19 0.00 -0.09 -0.04 0.89 0.57 1az4B1 SER 41 H 0.06 0.43 -0.28 -0.55 8.46 8.13 1az4B1 SER 41 HA 0.27 0.12 0.54 -0.75 4.49 4.66 1az4B1 SER 41 HB2 0.09 0.06 0.13 -0.04 3.95 4.19 1az4B1 SER 41 HB3 0.14 0.03 0.06 -0.04 3.93 4.12 1az4B1 THR 42 H -0.00 0.25 -0.07 -0.55 8.28 7.91 1az4B1 THR 42 HA 0.00 0.05 0.36 -0.75 4.39 4.05 1az4B1 THR 42 HB -0.03 0.00 0.06 -0.04 4.32 4.31 1az4B1 THR 42 HG23 -0.00 0.02 0.06 -0.04 1.22 1.26 1az4B1 ILE 43 H -0.16 0.41 -0.19 -0.55 8.25 7.76 1az4B1 ILE 43 HA -0.34 0.05 0.43 -0.75 4.18 3.57 1az4B1 ILE 43 HB -0.29 0.08 0.04 -0.04 1.89 1.67 1az4B1 ILE 43 HG12 -0.27 -0.02 -0.08 -0.04 1.49 1.09 1az4B1 ILE 43 HG13 -0.35 0.01 0.02 -0.04 1.21 0.85 1az4B1 ILE 43 HG23 -0.74 0.03 -0.18 -0.04 0.93 0.00 1az4B1 ILE 43 HD13 -0.15 -0.02 -0.10 -0.04 0.88 0.57 1az4B1 PHE 44 H -0.19 0.31 -0.47 -0.55 8.34 7.45 1az4B1 PHE 44 HA -0.23 0.06 0.39 -0.75 4.62 4.08 1az4B1 PHE 44 HB2 -0.04 0.11 0.13 -0.04 3.15 3.30 1az4B1 PHE 44 HB3 -0.12 -0.02 -0.15 -0.04 3.06 2.73 1az4B1 PHE 44 HD2 -0.27 -0.00 -0.04 -0.04 7.28 6.93 1az4B1 PHE 44 HE2 -0.30 -0.02 -0.11 -0.04 7.38 6.91 1az4B1 PHE 44 HZ -0.58 -0.01 -0.10 -0.04 7.32 6.58 1az4B1 GLU 45 H 0.08 0.46 -0.07 -0.55 8.60 8.52 1az4B1 GLU 45 HA 0.18 0.03 0.49 -0.75 4.29 4.24 1az4B1 GLU 45 HB2 0.08 0.06 0.13 -0.04 2.09 2.33 1az4B1 GLU 45 HB3 0.20 -0.03 0.11 -0.04 1.99 2.23 1az4B1 GLU 45 HG2 0.19 -0.05 -0.00 -0.04 2.34 2.43 1az4B1 GLU 45 HG3 0.13 0.45 0.12 -0.04 2.34 3.00 1az4B1 LEU 46 H -0.09 0.34 -0.40 -0.55 8.37 7.67 1az4B1 LEU 46 HA 0.01 -0.01 0.24 -0.75 4.35 3.84 1az4B1 LEU 46 HB2 -0.33 0.25 0.13 -0.04 1.64 1.65 1az4B1 LEU 46 HB3 -0.17 -0.03 -0.04 -0.04 1.64 1.36 1az4B1 LEU 46 HG -0.06 -0.02 0.05 -0.04 1.64 1.56 1az4B1 LEU 46 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.71 1az4B1 LEU 46 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1az4B1 PHE 47 H -0.17 0.29 -0.21 -0.55 8.34 7.70 1az4B1 PHE 47 HA 0.02 0.04 0.48 -0.75 4.62 4.40 1az4B1 PHE 47 HB2 0.02 0.11 0.04 -0.04 3.15 3.28 1az4B1 PHE 47 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 1az4B1 PHE 47 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.19 1az4B1 PHE 47 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 1az4B1 PHE 47 HZ -0.06 0.09 -0.25 -0.04 7.32 7.06 1az4B1 SER 48 H 0.16 0.28 -0.40 -0.55 8.46 7.96 1az4B1 SER 48 HA 0.09 0.06 0.61 -0.75 4.49 4.50 1az4B1 SER 48 HB2 0.08 0.10 0.12 -0.04 3.95 4.21 1az4B1 SER 48 HB3 -0.05 -0.11 -0.04 -0.04 3.93 3.70 1az4B1 ARG 49 H 0.11 0.55 -0.01 -0.55 8.46 8.57 1az4B1 ARG 49 HA 0.02 -0.04 0.32 -0.75 4.34 3.89 1az4B1 ARG 49 HB2 0.33 -0.02 0.07 -0.04 1.90 2.24 1az4B1 ARG 49 HB3 0.13 0.16 0.13 -0.04 1.80 2.18 1az4B1 ARG 49 HG2 0.11 0.01 -0.29 -0.04 1.67 1.46 1az4B1 ARG 49 HG3 0.24 -0.06 -0.05 -0.04 1.67 1.77 1az4B1 ARG 49 HD2 0.09 0.05 -0.01 -0.04 3.22 3.30 1az4B1 ARG 49 HD3 0.08 -0.04 -0.05 -0.04 3.22 3.17 1az4B1 PRO 50 HA 0.05 0.00 0.27 -0.51 4.44 4.25 1az4B1 PRO 50 HB2 0.06 0.08 0.04 -0.04 2.28 2.42 1az4B1 PRO 50 HB3 0.05 -0.03 0.05 -0.04 2.02 2.05 1az4B1 PRO 50 HG2 0.09 0.07 0.06 -0.04 2.03 2.21 1az4B1 PRO 50 HG3 0.07 -0.04 0.04 -0.04 2.03 2.06 1az4B1 PRO 50 HD2 0.10 0.29 -0.55 -0.04 3.68 3.49 1az4B1 PRO 50 HD3 0.09 0.23 0.03 -0.04 3.65 3.96 1az4B1 ILE 51 H 0.03 0.34 -0.19 -0.55 8.25 7.88 1az4B1 ILE 51 HA 0.01 -0.02 0.35 -0.75 4.18 3.77 1az4B1 ILE 51 HB -0.02 0.05 0.04 -0.04 1.89 1.93 1az4B1 ILE 51 HG12 0.03 -0.05 0.03 -0.04 1.49 1.45 1az4B1 ILE 51 HG13 0.05 0.14 0.16 -0.04 1.21 1.53 1az4B1 ILE 51 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1az4B1 ILE 51 HD13 0.06 -0.00 -0.04 -0.04 0.88 0.86 1az4B1 ILE 52 H -0.10 0.69 -0.08 -0.55 8.25 8.21 1az4B1 ILE 52 HA -0.10 -0.02 0.40 -0.75 4.18 3.71 1az4B1 ILE 52 HB -0.37 0.12 0.05 -0.04 1.89 1.66 1az4B1 ILE 52 HG12 -0.25 -0.07 -0.07 -0.04 1.49 1.06 1az4B1 ILE 52 HG13 -0.27 0.12 -0.05 -0.04 1.21 0.97 1az4B1 ILE 52 HG23 -0.23 -0.02 -0.11 -0.04 0.93 0.53 1az4B1 ILE 52 HD13 -0.99 -0.02 -0.15 -0.04 0.88 -0.32 1az4B1 ASN 53 H -0.01 0.53 -0.30 -0.55 8.53 8.21 1az4B1 ASN 53 HA 0.04 -0.00 0.32 -0.75 4.76 4.37 1az4B1 ASN 53 HB2 0.05 0.21 0.15 -0.04 2.88 3.24 1az4B1 ASN 53 HB3 0.04 -0.07 -0.05 -0.04 2.79 2.68 1az4B1 ASN 53 HD21 0.10 -0.03 -0.06 -0.04 7.03 7.00 1az4B1 ASN 53 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 1az4B1 LYS 54 H 0.02 0.52 0.04 -0.55 8.42 8.44 1az4B1 LYS 54 HA 0.03 0.03 0.56 -0.75 4.32 4.19 1az4B1 ILE 55 H 0.03 0.49 -0.15 -0.55 8.25 8.06 1az4B1 ILE 55 HA 0.12 0.08 0.42 -0.75 4.18 4.04 1az4B1 ILE 55 HB 0.01 0.07 0.03 -0.04 1.89 1.95 1az4B1 ILE 55 HG12 0.02 0.08 0.06 -0.04 1.49 1.60 1az4B1 ILE 55 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.11 1az4B1 ILE 55 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.80 1az4B1 ILE 55 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1az4B1 ALA 56 H 0.04 0.44 -0.20 -0.55 8.40 8.13 1az4B1 ALA 56 HA 0.07 -0.02 0.39 -0.75 4.34 4.03 1az4B1 ALA 56 HB3 0.05 0.03 0.00 -0.04 1.41 1.45 1az4B1 GLU 57 H 0.07 0.48 -0.13 -0.55 8.60 8.47 1az4B1 GLU 57 HA 0.05 0.03 0.39 -0.75 4.29 4.01 1az4B1 GLU 57 HB2 0.04 0.20 0.23 -0.04 2.09 2.52 1az4B1 GLU 57 HB3 0.02 -0.06 0.01 -0.04 1.99 1.93 1az4B1 GLU 57 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 1az4B1 GLU 57 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 1az4B1 LYS 58 H 0.08 0.47 -0.37 -0.55 8.42 8.04 1az4B1 LYS 58 HA -0.04 0.02 0.48 -0.75 4.32 4.03 1az4B1 LYS 58 HB2 0.00 0.07 0.14 -0.04 1.87 2.04 1az4B1 LYS 58 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 1az4B1 LYS 58 HG2 -0.16 -0.01 0.18 -0.04 1.46 1.42 1az4B1 LYS 58 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.38 1az4B1 LYS 58 HD2 -0.07 -0.06 0.04 -0.04 1.69 1.56 1az4B1 LYS 58 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 1az4B1 LYS 58 HE2 -0.06 0.08 0.03 -0.04 2.99 3.00 1az4B1 LYS 58 HE3 -0.44 -0.01 0.10 -0.04 2.99 2.61 1az4B1 HIS 59 H 0.14 0.21 -0.74 -0.55 8.41 7.48 1az4B1 HIS 59 HA 0.07 0.05 0.49 -0.75 4.63 4.49 1az4B1 HIS 59 HB2 0.22 0.12 0.05 -0.04 3.26 3.61 1az4B1 HIS 59 HB3 0.30 -0.15 0.16 -0.04 3.20 3.46 1az4B1 HIS 59 HD2 0.09 -0.09 0.01 -0.04 6.97 6.93 1az4B1 HIS 59 HE1 0.02 -0.10 -0.04 -0.04 7.75 7.59 1az4B1 GLY 60 H 0.07 0.34 0.19 -0.55 8.43 8.48 1az4B1 GLY 60 HA2 -0.01 0.03 0.36 -0.51 4.01 3.87 1az4B1 GLY 60 HA3 -0.05 0.00 0.53 -0.51 4.01 3.98 1az4B1 TYR 61 H 0.19 0.46 -0.12 -0.55 8.29 8.27 1az4B1 TYR 61 HA -0.10 0.15 0.67 -0.75 4.56 4.53 1az4B1 TYR 61 HB2 -0.00 0.02 0.04 -0.04 3.06 3.08 1az4B1 TYR 61 HB3 -0.06 0.13 -0.05 -0.04 2.98 2.96 1az4B1 TYR 61 HD2 -0.01 0.00 -0.15 -0.04 7.15 6.95 1az4B1 TYR 61 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.76 1az4B1 ILE 62 H -0.22 0.64 0.35 -0.55 8.25 8.47 1az4B1 ILE 62 HA -0.09 0.07 0.64 -0.75 4.18 4.05 1az4B1 ILE 62 HB -0.90 0.11 0.14 -0.04 1.89 1.19 1az4B1 ILE 62 HG12 -0.19 -0.03 0.04 -0.04 1.49 1.27 1az4B1 ILE 62 HG13 -0.16 -0.00 0.02 -0.04 1.21 1.02 1az4B1 ILE 62 HG23 -0.18 -0.01 -0.06 -0.04 0.93 0.64 1az4B1 ILE 62 HD13 -0.34 0.01 0.01 -0.04 0.88 0.52 1az4B1 VAL 63 H -0.02 0.30 0.27 -0.55 8.24 8.25 1az4B1 VAL 63 HA 0.08 0.30 0.79 -0.75 4.13 4.55 1az4B1 VAL 63 HB 0.08 -0.05 -0.00 -0.04 2.12 2.10 1az4B1 VAL 63 HG13 0.24 -0.01 -0.08 -0.04 0.97 1.08 1az4B1 VAL 63 HG23 0.07 0.00 -0.26 -0.04 0.95 0.72 1az4B1 GLU 64 H 0.11 0.30 0.34 -0.55 8.60 8.81 1az4B1 GLU 64 HA 0.04 0.07 0.74 -0.75 4.29 4.39 1az4B1 GLU 64 HB2 0.18 0.04 -0.39 -0.04 2.09 1.88 1az4B1 GLU 64 HB3 0.19 -0.03 -0.08 -0.04 1.99 2.03 1az4B1 GLU 64 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 1az4B1 GLU 64 HG3 0.06 -0.02 0.13 -0.04 2.34 2.47 1az4B1 GLU 65 H -0.03 0.17 0.22 -0.55 8.60 8.41 1az4B1 GLU 65 HA -0.19 0.43 1.01 -0.75 4.29 4.78 1az4B1 GLU 65 HB2 -0.11 -0.11 -0.00 -0.04 2.09 1.83 1az4B1 GLU 65 HB3 -0.19 0.07 0.04 -0.04 1.99 1.87 1az4B1 GLU 65 HG2 -0.59 0.32 0.01 -0.04 2.34 2.04 1az4B1 GLU 65 HG3 -0.15 -0.15 -0.31 -0.04 2.34 1.69 1az4B1 PRO 66 HA -0.05 -0.02 0.33 -0.51 4.44 4.18 1az4B1 PRO 66 HB2 -0.03 0.11 0.11 -0.04 2.28 2.43 1az4B1 PRO 66 HB3 0.05 0.04 -0.12 -0.04 2.02 1.96 1az4B1 PRO 66 HG2 -0.04 0.27 0.00 -0.04 2.03 2.22 1az4B1 PRO 66 HG3 -0.04 -0.06 -0.21 -0.04 2.03 1.69 1az4B1 PRO 66 HD2 -0.16 0.04 0.23 -0.04 3.68 3.74 1az4B1 PRO 66 HD3 -0.15 0.23 0.16 -0.04 3.65 3.85 1az4B1 LYS 67 H -0.06 0.38 0.29 -0.55 8.42 8.48 1az4B1 LYS 67 HA -0.05 0.00 0.25 -0.75 4.32 3.76 1az4B1 GLN 68 H -0.12 0.06 -0.54 -0.55 8.47 7.32 1az4B1 GLN 68 HA -0.14 0.02 0.54 -0.75 4.36 4.03 1az4B1 GLN 69 H -0.08 0.31 -0.02 -0.55 8.47 8.13 1az4B1 GLN 69 HA -0.05 0.10 0.26 -0.75 4.36 3.92 1az4B1 ASN 70 H -0.01 -0.00 0.03 -0.55 8.53 8.01 1az4B1 ASN 70 HA 0.07 -0.03 0.45 -0.75 4.76 4.50 1az4B1 HIS 71 H 0.13 0.14 0.24 -0.55 8.41 8.37 1az4B1 HIS 71 HA 0.07 -0.06 0.31 -0.75 4.63 4.20 1az4B1 HIS 71 HB2 -0.01 0.38 -0.41 -0.04 3.26 3.18 1az4B1 HIS 71 HB3 -0.02 -0.05 -0.29 -0.04 3.20 2.80 1az4B1 HIS 71 HD2 -0.03 -0.01 -0.28 -0.04 6.97 6.60 1az4B1 HIS 71 HE1 0.02 -0.14 0.05 -0.04 7.75 7.64 1az4B1 TYR 72 H 0.05 0.59 0.29 -0.55 8.29 8.66 1az4B1 TYR 72 HA -0.06 -0.01 0.55 -0.75 4.56 4.29 1az4B1 TYR 72 HB2 -0.07 -0.06 0.19 -0.04 3.06 3.08 1az4B1 TYR 72 HB3 -0.66 0.07 0.27 -0.04 2.98 2.61 1az4B1 TYR 72 HD2 -0.40 -0.01 -0.01 -0.04 7.15 6.68 1az4B1 TYR 72 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.76 1az4B1 PRO 73 HA -0.47 0.01 0.38 -0.51 4.44 3.85 1az4B1 PRO 73 HB2 -0.47 -0.02 -0.07 -0.04 2.28 1.68 1az4B1 PRO 73 HB3 -1.95 0.01 0.03 -0.04 2.02 0.07 1az4B1 PRO 73 HG2 -0.26 0.05 -0.38 -0.04 2.03 1.40 1az4B1 PRO 73 HG3 -0.55 0.05 0.01 -0.04 2.03 1.50 1az4B1 PRO 73 HD2 -0.20 0.11 0.50 -0.04 3.68 4.05 1az4B1 PRO 73 HD3 -0.85 0.07 -0.42 -0.04 3.65 2.41 1az4B1 ASP 74 H -0.06 0.06 0.19 -0.55 8.40 8.04 1az4B1 ASP 74 HA -0.19 0.10 0.51 -0.75 4.63 4.30 1az4B1 ASP 74 HB2 0.27 0.11 0.34 -0.04 2.71 3.39 1az4B1 ASP 74 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1az4B1 PHE 75 H 0.10 0.20 0.01 -0.55 8.34 8.10 1az4B1 PHE 75 HA -0.02 0.40 1.07 -0.75 4.62 5.33 1az4B1 PHE 75 HB2 -0.03 -0.08 0.10 -0.04 3.15 3.10 1az4B1 PHE 75 HB3 -0.02 0.01 -0.00 -0.04 3.06 3.01 1az4B1 PHE 75 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.16 1az4B1 PHE 75 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.28 1az4B1 PHE 75 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1az4B1 THR 76 H 0.09 0.44 0.26 -0.55 8.28 8.52 1az4B1 THR 76 HA 0.15 0.31 0.90 -0.75 4.39 5.00 1az4B1 THR 76 HB 0.22 -0.05 0.06 -0.04 4.32 4.51 1az4B1 THR 76 HG23 0.32 -0.00 -0.25 -0.04 1.22 1.25 1az4B1 LEU 77 H 0.04 0.42 0.31 -0.55 8.37 8.59 1az4B1 LEU 77 HA 0.08 0.38 0.84 -0.75 4.35 4.88 1az4B1 LEU 77 HB2 -0.19 -0.11 0.07 -0.04 1.64 1.37 1az4B1 LEU 77 HB3 -0.11 0.00 0.04 -0.04 1.64 1.53 1az4B1 LEU 77 HG -0.17 -0.08 -0.13 -0.04 1.64 1.23 1az4B1 LEU 77 HD13 -0.07 0.08 -0.04 -0.04 0.93 0.85 1az4B1 LEU 77 HD23 0.07 0.04 -0.38 -0.04 0.89 0.58 1az4B1 TYR 78 H 0.08 0.36 0.19 -0.55 8.29 8.36 1az4B1 TYR 78 HA 0.17 0.05 0.36 -0.75 4.56 4.38 1az4B1 TYR 78 HB2 -0.11 0.16 0.07 -0.04 3.06 3.14 1az4B1 TYR 78 HB3 -0.13 0.14 0.17 -0.04 2.98 3.12 1az4B1 TYR 78 HD2 -0.10 0.08 -0.50 -0.04 7.15 6.59 1az4B1 TYR 78 HE2 -0.02 -0.01 -0.17 -0.04 6.85 6.60 1az4B1 LYS 79 H -0.08 0.22 0.12 -0.55 8.42 8.12 1az4B1 LYS 79 HA -0.40 0.31 0.69 -0.75 4.32 4.16 1az4B1 LYS 79 HB2 -0.43 0.01 0.14 -0.04 1.87 1.55 1az4B1 LYS 79 HB3 -0.17 -0.21 0.02 -0.04 1.79 1.39 1az4B1 LYS 79 HG2 -0.20 -0.11 0.06 -0.04 1.46 1.17 1az4B1 LYS 79 HG3 -0.33 0.23 0.13 -0.04 1.46 1.45 1az4B1 LYS 79 HD2 -0.61 0.24 -0.00 -0.04 1.69 1.28 1az4B1 LYS 79 HD3 -0.81 -0.08 0.01 -0.04 1.68 0.76 1az4B1 LYS 79 HE2 -0.12 -0.02 0.04 -0.04 2.99 2.86 1az4B1 LYS 79 HE3 -0.06 0.05 0.05 -0.04 2.99 2.98 1az4B1 PRO 80 HA 0.09 0.10 0.35 -0.51 4.44 4.47 1az4B1 PRO 80 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.21 1az4B1 PRO 80 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1az4B1 PRO 80 HG2 -0.08 0.03 0.11 -0.04 2.03 2.05 1az4B1 PRO 80 HG3 -0.13 0.05 0.11 -0.04 2.03 2.02 1az4B1 PRO 80 HD2 -0.12 -0.03 0.23 -0.04 3.68 3.72 1az4B1 PRO 80 HD3 -0.19 0.45 0.40 -0.04 3.65 4.27 1az4B1 SER 81 H -0.06 0.10 -0.17 -0.55 8.46 7.78 1az4B1 SER 81 HA -0.02 0.03 0.36 -0.75 4.49 4.10 1az4B1 SER 81 HB2 -0.04 0.03 -0.06 -0.04 3.95 3.84 1az4B1 SER 81 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 1az4B1 GLU 82 H -0.04 0.05 -0.24 -0.55 8.60 7.82 1az4B1 GLU 82 HA -0.03 0.12 0.69 -0.75 4.29 4.32 1az4B1 GLU 82 HB2 -0.03 0.01 0.20 -0.04 2.09 2.23 1az4B1 GLU 82 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.02 1az4B1 GLU 82 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 1az4B1 GLU 82 HG3 -0.03 -0.07 -0.10 -0.04 2.34 2.11 1az4B1 PRO 83 HA 0.05 0.13 0.24 -0.51 4.44 4.35 1az4B1 PRO 83 HB2 -0.17 -0.05 -0.03 -0.04 2.28 1.99 1az4B1 PRO 83 HB3 -0.20 -0.03 0.04 -0.04 2.02 1.78 1az4B1 PRO 83 HG2 -0.03 -0.10 0.08 -0.04 2.03 1.94 1az4B1 PRO 83 HG3 0.04 0.30 0.16 -0.04 2.03 2.48 1az4B1 PRO 83 HD2 -0.05 -0.09 0.14 -0.04 3.68 3.64 1az4B1 PRO 83 HD3 -0.02 0.60 -0.29 -0.04 3.65 3.90 1az4B1 ASN 84 H -0.11 0.04 -0.40 -0.55 8.53 7.52 1az4B1 ASN 84 HA -0.25 0.13 0.35 -0.75 4.76 4.24 1az4B1 LYS 85 H -0.10 0.39 -0.36 -0.55 8.42 7.80 1az4B1 LYS 85 HA -0.11 0.23 0.99 -0.75 4.32 4.68 1az4B1 LYS 85 HB2 -0.02 0.01 0.23 -0.04 1.87 2.04 1az4B1 LYS 85 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.74 1az4B1 LYS 85 HG2 -0.03 0.05 -0.03 -0.04 1.46 1.40 1az4B1 LYS 85 HG3 -0.04 -0.06 -0.12 -0.04 1.46 1.20 1az4B1 LYS 85 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 1az4B1 LYS 85 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1az4B1 LYS 85 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1az4B1 LYS 85 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1az4B1 LYS 86 H -0.26 0.73 0.28 -0.55 8.42 8.61 1az4B1 LYS 86 HA -0.10 0.30 1.10 -0.75 4.32 4.87 1az4B1 LYS 86 HB2 -0.85 -0.04 -0.09 -0.04 1.87 0.86 1az4B1 LYS 86 HB3 -0.41 -0.03 0.00 -0.04 1.79 1.30 1az4B1 LYS 86 HG2 -0.55 0.02 -0.10 -0.04 1.46 0.79 1az4B1 LYS 86 HG3 -0.54 0.10 -0.17 -0.04 1.46 0.81 1az4B1 LYS 86 HD2 -0.98 -0.05 -0.15 -0.04 1.69 0.48 1az4B1 LYS 86 HD3 -1.03 -0.08 -0.14 -0.04 1.68 0.39 1az4B1 LYS 86 HE2 -2.17 -0.08 -0.11 -0.04 2.99 0.58 1az4B1 LYS 86 HE3 -1.77 -0.02 -0.12 -0.04 2.99 1.04 1az4B1 ILE 87 H -0.10 0.58 0.37 -0.55 8.25 8.55 1az4B1 ILE 87 HA -0.37 0.08 0.88 -0.75 4.18 4.02 1az4B1 ILE 87 HB -0.38 -0.05 0.10 -0.04 1.89 1.52 1az4B1 ILE 87 HG12 -0.65 -0.04 -0.07 -0.04 1.49 0.69 1az4B1 ILE 87 HG13 -0.26 0.06 -0.10 -0.04 1.21 0.87 1az4B1 ILE 87 HG23 -1.32 -0.02 -0.23 -0.04 0.93 -0.68 1az4B1 ILE 87 HD13 -0.55 -0.02 -0.08 -0.04 0.88 0.19 1az4B1 ALA 88 H -0.45 0.73 0.43 -0.55 8.40 8.56 1az4B1 ALA 88 HA -0.27 0.26 0.93 -0.75 4.34 4.51 1az4B1 ALA 88 HB3 -0.63 -0.03 0.18 -0.04 1.41 0.88 1az4B1 ILE 89 H -0.08 0.64 0.26 -0.55 8.25 8.52 1az4B1 ILE 89 HA 0.08 0.27 1.04 -0.75 4.18 4.81 1az4B1 ILE 89 HB 0.10 -0.00 0.14 -0.04 1.89 2.08 1az4B1 ILE 89 HG12 0.10 -0.03 -0.21 -0.04 1.49 1.31 1az4B1 ILE 89 HG13 -0.15 0.04 -0.39 -0.04 1.21 0.68 1az4B1 ILE 89 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.67 1az4B1 ILE 89 HD13 0.07 -0.00 -0.14 -0.04 0.88 0.76 1az4B1 ASP 90 H 0.09 0.72 0.31 -0.55 8.40 8.97 1az4B1 ASP 90 HA 0.10 0.02 1.07 -0.75 4.63 5.07 1az4B1 ASP 90 HB2 0.18 0.06 0.11 -0.04 2.71 3.01 1az4B1 ASP 90 HB3 0.10 0.04 -0.04 -0.04 2.70 2.76 1az4B1 ILE 91 H 0.12 0.17 0.20 -0.55 8.25 8.20 1az4B1 ILE 91 HA -0.03 0.21 1.02 -0.75 4.18 4.63 1az4B1 ILE 91 HB 0.17 -0.07 0.19 -0.04 1.89 2.14 1az4B1 ILE 91 HG12 0.06 0.06 -0.04 -0.04 1.49 1.54 1az4B1 ILE 91 HG13 0.09 -0.06 -0.23 -0.04 1.21 0.97 1az4B1 ILE 91 HG23 0.22 0.01 -0.20 -0.04 0.93 0.92 1az4B1 ILE 91 HD13 0.21 -0.01 0.01 -0.04 0.88 1.05 1az4B1 LYS 92 H -0.15 0.72 0.31 -0.55 8.42 8.75 1az4B1 LYS 92 HA 0.09 0.11 0.87 -0.75 4.32 4.64 1az4B1 LYS 92 HB2 -0.37 -0.03 -0.02 -0.04 1.87 1.41 1az4B1 LYS 92 HB3 0.08 -0.01 0.12 -0.04 1.79 1.93 1az4B1 LYS 92 HG2 -0.05 -0.11 -0.32 -0.04 1.46 0.94 1az4B1 LYS 92 HG3 -0.05 0.07 -0.04 -0.04 1.46 1.39 1az4B1 LYS 92 HD2 0.10 0.06 0.09 -0.04 1.69 1.89 1az4B1 LYS 92 HD3 0.08 0.12 0.04 -0.04 1.68 1.88 1az4B1 LYS 92 HE2 0.10 -0.09 -0.15 -0.04 2.99 2.81 1az4B1 LYS 92 HE3 0.09 0.03 -0.07 -0.04 2.99 3.00 1az4B1 ALA 93 H 0.24 0.27 0.27 -0.55 8.40 8.63 1az4B1 ALA 93 HA 0.26 0.14 0.99 -0.75 4.34 4.98 1az4B1 ALA 93 HB3 0.29 -0.00 -0.05 -0.04 1.41 1.61 1az4B1 THR 94 H 0.20 0.72 0.40 -0.55 8.28 9.05 1az4B1 THR 94 HA 0.03 0.09 0.70 -0.75 4.39 4.45 1az4B1 THR 94 HB -0.69 -0.00 -0.01 -0.04 4.32 3.57 1az4B1 THR 94 HG23 -0.76 -0.00 -0.13 -0.04 1.22 0.29 1az4B1 TYR 95 H -0.50 0.21 0.24 -0.55 8.29 7.68 1az4B1 TYR 95 HA -1.06 0.20 1.02 -0.75 4.56 3.96 1az4B1 TYR 95 HB2 -0.50 0.08 0.06 -0.04 3.06 2.67 1az4B1 TYR 95 HB3 -0.51 -0.03 -0.04 -0.04 2.98 2.37 1az4B1 TYR 95 HD2 -0.08 -0.01 -0.26 -0.04 7.15 6.75 1az4B1 TYR 95 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 1az4B1 THR 96 H -0.13 0.58 0.27 -0.55 8.28 8.46 1az4B1 THR 96 HA -0.21 0.14 0.82 -0.75 4.39 4.38 1az4B1 THR 96 HB -0.17 0.01 -0.30 -0.04 4.32 3.82 1az4B1 THR 96 HG23 -0.04 -0.01 -0.32 -0.04 1.22 0.81 1az4B1 ASN 97 H 0.10 0.16 0.16 -0.55 8.53 8.41 1az4B1 ASN 97 HA 0.11 0.20 0.84 -0.75 4.76 5.15 1az4B1 ASN 97 HB2 0.11 -0.03 0.13 -0.04 2.88 3.05 1az4B1 ASN 97 HB3 0.07 0.04 0.07 -0.04 2.79 2.94 1az4B1 ASN 97 HD21 0.12 0.03 -0.01 -0.04 7.03 7.12 1az4B1 ASN 97 HD22 0.27 -0.01 0.03 -0.04 7.74 7.99 1az4B1 LYS 98 H 0.03 0.03 0.03 -0.55 8.42 7.95 1az4B1 LYS 98 HA 0.03 0.23 0.84 -0.75 4.32 4.67 1az4B1 LYS 98 HB2 0.03 0.01 -0.06 -0.04 1.87 1.80 1az4B1 LYS 98 HB3 0.02 -0.09 0.10 -0.04 1.79 1.79 1az4B1 LYS 98 HG2 0.02 -0.04 -0.10 -0.04 1.46 1.31 1az4B1 LYS 98 HG3 0.02 0.18 -0.39 -0.04 1.46 1.23 1az4B1 LYS 98 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1az4B1 LYS 98 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 1az4B1 LYS 98 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1az4B1 LYS 98 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1az4B1 GLU 99 H 0.02 0.22 0.07 -0.55 8.60 8.36 1az4B1 GLU 99 HA -0.00 -0.00 0.45 -0.75 4.29 3.98 1az4B1 GLU 99 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 1az4B1 GLU 99 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 1az4B1 GLU 99 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1az4B1 GLU 99 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 1az4B1 ASN 100 H 0.01 0.11 0.22 -0.55 8.53 8.32 1az4B1 ASN 100 HA 0.00 -0.05 0.29 -0.75 4.76 4.25 1az4B1 ASN 100 HB2 -0.01 0.29 0.24 -0.04 2.88 3.36 1az4B1 ASN 100 HB3 -0.05 -0.05 0.17 -0.04 2.79 2.82 1az4B1 ASN 100 HD21 -0.02 -0.02 -0.14 -0.04 7.03 6.82 1az4B1 ASN 100 HD22 -0.01 0.20 -0.22 -0.04 7.74 7.67 1az4B1 GLU 101 H 0.05 0.29 0.01 -0.55 8.60 8.40 1az4B1 GLU 101 HA 0.13 0.13 0.70 -0.75 4.29 4.49 1az4B1 GLU 101 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.04 1az4B1 GLU 101 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1az4B1 GLU 101 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1az4B1 GLU 101 HG3 -0.03 0.12 0.14 -0.04 2.34 2.52 1az4B1 LYS 102 H -0.14 0.09 0.12 -0.55 8.42 7.93 1az4B1 LYS 102 HA -0.21 0.05 0.50 -0.75 4.32 3.90 1az4B1 ILE 103 H 0.04 0.67 0.33 -0.55 8.25 8.75 1az4B1 ILE 103 HA -0.10 0.18 0.93 -0.75 4.18 4.44 1az4B1 ILE 103 HB -0.40 0.04 0.07 -0.04 1.89 1.56 1az4B1 ILE 103 HG12 -0.34 0.04 -0.37 -0.04 1.49 0.78 1az4B1 ILE 103 HG13 -0.33 -0.01 -0.19 -0.04 1.21 0.64 1az4B1 ILE 103 HG23 -0.14 0.01 -0.26 -0.04 0.93 0.50 1az4B1 ILE 103 HD13 0.13 0.02 -0.07 -0.04 0.88 0.92 1az4B1 LYS 104 H -0.30 0.17 0.19 -0.55 8.42 7.94 1az4B1 LYS 104 HA 0.06 0.32 0.96 -0.75 4.32 4.90 1az4B1 PHE 105 H 0.15 0.26 0.21 -0.55 8.34 8.41 1az4B1 PHE 105 HA -0.01 0.18 0.78 -0.75 4.62 4.82 1az4B1 PHE 105 HB2 0.02 -0.03 -0.11 -0.04 3.15 2.99 1az4B1 PHE 105 HB3 0.01 0.09 -0.01 -0.04 3.06 3.10 1az4B1 PHE 105 HD2 -0.26 0.01 -0.22 -0.04 7.28 6.77 1az4B1 PHE 105 HE2 -0.49 -0.01 -0.24 -0.04 7.38 6.60 1az4B1 PHE 105 HZ -0.02 -0.01 -0.34 -0.04 7.32 6.92 1az4B1 THR 106 H 0.22 0.21 0.20 -0.55 8.28 8.37 1az4B1 THR 106 HA 0.07 0.34 0.89 -0.75 4.39 4.94 1az4B1 THR 106 HB 0.10 -0.04 0.05 -0.04 4.32 4.39 1az4B1 THR 106 HG23 0.08 -0.05 -0.09 -0.04 1.22 1.12 1az4B1 LEU 107 H -0.00 0.66 0.16 -0.55 8.37 8.64 1az4B1 LEU 107 HA 0.06 0.26 1.13 -0.75 4.35 5.05 1az4B1 LEU 107 HB2 -0.05 0.03 -0.10 -0.04 1.64 1.47 1az4B1 LEU 107 HB3 0.03 -0.04 0.05 -0.04 1.64 1.64 1az4B1 LEU 107 HG 0.06 -0.02 -0.66 -0.04 1.64 0.98 1az4B1 LEU 107 HD13 0.03 0.00 -0.24 -0.04 0.93 0.68 1az4B1 LEU 107 HD23 0.04 0.06 -0.28 -0.04 0.89 0.67 1az4B1 GLY 108 H 0.01 0.05 0.04 -0.55 8.43 7.99 1az4B1 GLY 108 HA2 0.05 -0.02 0.36 -0.51 4.01 3.89 1az4B1 GLY 108 HA3 0.04 0.27 0.93 -0.51 4.01 4.74 1az4B1 GLY 109 H -0.07 0.09 0.17 -0.55 8.43 8.08 1az4B1 GLY 109 HA2 -0.10 0.23 0.59 -0.51 4.01 4.22 1az4B1 GLY 109 HA3 -0.20 -0.03 0.41 -0.51 4.01 3.67 1az4B1 TYR 110 H -0.37 0.18 0.22 -0.55 8.29 7.78 1az4B1 TYR 110 HA -0.35 0.13 0.74 -0.75 4.56 4.34 1az4B1 TYR 110 HB2 0.06 0.23 0.08 -0.04 3.06 3.39 1az4B1 TYR 110 HB3 -0.25 -0.02 -0.01 -0.04 2.98 2.66 1az4B1 TYR 110 HD2 0.01 0.08 -0.01 -0.04 7.15 7.19 1az4B1 TYR 110 HE2 0.22 0.17 0.01 -0.04 6.85 7.21 1az4B1 THR 111 H -0.47 -0.07 0.11 -0.55 8.28 7.30 1az4B1 THR 111 HA -0.18 0.33 0.78 -0.75 4.39 4.57 1az4B1 THR 111 HB -0.18 0.04 0.06 -0.04 4.32 4.20 1az4B1 THR 111 HG23 -0.49 0.03 0.03 -0.04 1.22 0.75 1az4B1 SER 112 H -0.32 -0.06 -0.20 -0.55 8.46 7.33 1az4B1 SER 112 HA -0.12 0.25 0.70 -0.75 4.49 4.57 1az4B1 SER 112 HB2 -0.02 0.10 0.03 -0.04 3.95 4.02 1az4B1 SER 112 HB3 -0.09 0.05 -0.00 -0.04 3.93 3.85 1az4B1 PHE 113 H -0.10 0.26 0.01 -0.55 8.34 7.97 1az4B1 PHE 113 HA -0.10 -0.27 0.12 -0.75 4.62 3.62 1az4B1 PHE 113 HB2 0.01 0.04 -0.07 -0.04 3.15 3.09 1az4B1 PHE 113 HB3 -0.03 0.40 -0.06 -0.04 3.06 3.32 1az4B1 PHE 113 HD2 -0.21 0.05 -0.15 -0.04 7.28 6.93 1az4B1 PHE 113 HE2 -0.26 -0.02 0.01 -0.04 7.38 7.07 1az4B1 PHE 113 HZ -0.83 0.02 0.03 -0.04 7.32 6.50 1az4B1 ILE 114 H -0.76 0.04 -0.52 -0.55 8.25 6.46 1az4B1 ILE 114 HA -0.79 0.08 0.42 -0.75 4.18 3.14 1az4B1 ILE 114 HB -0.42 -0.01 -0.01 -0.04 1.89 1.41 1az4B1 ILE 114 HG12 -0.52 0.00 -0.04 -0.04 1.49 0.88 1az4B1 ILE 114 HG13 -0.55 -0.05 -0.06 -0.04 1.21 0.51 1az4B1 ILE 114 HG23 -0.22 0.02 -0.13 -0.04 0.93 0.55 1az4B1 ILE 114 HD13 -0.13 0.00 -0.05 -0.04 0.88 0.66 1az4B1 ARG 115 H -0.23 0.35 -0.30 -0.55 8.46 7.73 1az4B1 ARG 115 HA -0.08 0.14 0.73 -0.75 4.34 4.38 1az4B1 ARG 115 HB2 -0.10 0.20 -0.03 -0.04 1.90 1.93 1az4B1 ARG 115 HB3 -0.05 -0.07 0.01 -0.04 1.80 1.66 1az4B1 ARG 115 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.62 1az4B1 ARG 115 HG3 -0.08 0.13 -0.02 -0.04 1.67 1.66 1az4B1 ARG 115 HD2 -0.08 -0.23 0.34 -0.04 3.22 3.20 1az4B1 ARG 115 HD3 -0.03 -0.09 0.09 -0.04 3.22 3.15 1az4B1 ASN 116 H -0.09 0.44 -0.05 -0.55 8.53 8.28 1az4B1 ASN 116 HA -0.01 0.23 0.87 -0.75 4.76 5.09 1az4B1 ASN 116 HB2 -0.02 0.11 0.03 -0.04 2.88 2.96 1az4B1 ASN 116 HB3 -0.00 -0.14 -0.07 -0.04 2.79 2.53 1az4B1 ASN 116 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1az4B1 ASN 116 HD22 0.01 0.14 0.10 -0.04 7.74 7.94 1az4B1 ASN 117 H 0.02 0.09 -0.07 -0.55 8.53 8.02 1az4B1 ASN 117 HA 0.09 0.19 0.34 -0.75 4.76 4.62 1az4B1 ASN 117 HB2 0.07 0.16 0.11 -0.04 2.88 3.17 1az4B1 ASN 117 HB3 0.07 0.02 0.27 -0.04 2.79 3.11 1az4B1 ASN 117 HD21 0.11 -0.06 -0.03 -0.04 7.03 7.02 1az4B1 ASN 117 HD22 0.09 0.05 -0.04 -0.04 7.74 7.80 1az4B1 THR 118 H 0.07 0.06 -0.21 -0.55 8.28 7.64 1az4B1 THR 118 HA 0.12 0.27 1.06 -0.75 4.39 5.08 1az4B1 THR 118 HB 0.06 0.04 -0.10 -0.04 4.32 4.27 1az4B1 THR 118 HG23 0.08 0.01 -0.15 -0.04 1.22 1.12 1az4B1 LYS 119 H 0.05 -0.03 0.01 -0.55 8.42 7.90 1az4B1 LYS 119 HA 0.04 0.09 0.45 -0.75 4.32 4.14 1az4B1 ASN 120 H -0.03 0.15 0.18 -0.55 8.53 8.29 1az4B1 ASN 120 HA -0.55 0.13 0.35 -0.75 4.76 3.94 1az4B1 ASN 120 HB2 0.13 -0.05 -0.20 -0.04 2.88 2.71 1az4B1 ASN 120 HB3 0.09 -0.04 0.24 -0.04 2.79 3.03 1az4B1 ASN 120 HD21 0.05 0.04 -0.01 -0.04 7.03 7.07 1az4B1 ASN 120 HD22 0.04 -0.09 -0.03 -0.04 7.74 7.62 1az4B1 ILE 121 H -0.29 0.37 -0.11 -0.55 8.25 7.66 1az4B1 ILE 121 HA -0.17 0.12 0.92 -0.75 4.18 4.29 1az4B1 ILE 121 HB -0.22 -0.11 -0.25 -0.04 1.89 1.27 1az4B1 ILE 121 HG12 0.15 0.09 -0.00 -0.04 1.49 1.69 1az4B1 ILE 121 HG13 -0.08 -0.03 -0.01 -0.04 1.21 1.05 1az4B1 ILE 121 HG23 0.11 0.04 -0.26 -0.04 0.93 0.78 1az4B1 ILE 121 HD13 0.05 -0.05 -0.07 -0.04 0.88 0.77 1az4B1 VAL 122 H -0.03 0.74 0.25 -0.55 8.24 8.65 1az4B1 VAL 122 HA 0.01 0.01 0.50 -0.75 4.13 3.90 1az4B1 VAL 122 HB 0.06 -0.06 0.07 -0.04 2.12 2.15 1az4B1 VAL 122 HG13 -0.33 -0.03 -0.15 -0.04 0.97 0.41 1az4B1 VAL 122 HG23 -0.02 0.19 -0.14 -0.04 0.95 0.95 1az4B1 TYR 123 H 0.34 0.14 -0.03 -0.55 8.29 8.19 1az4B1 TYR 123 HA 0.03 0.19 0.75 -0.75 4.56 4.77 1az4B1 TYR 123 HB2 -0.20 -0.04 -0.09 -0.04 3.06 2.69 1az4B1 TYR 123 HB3 -0.18 0.06 -0.01 -0.04 2.98 2.80 1az4B1 TYR 123 HD2 -0.06 -0.01 -0.08 -0.04 7.15 6.96 1az4B1 TYR 123 HE2 -0.03 -0.03 -0.11 -0.04 6.85 6.64 1az4B1 PRO 124 HA 0.21 0.18 0.51 -0.51 4.44 4.82 1az4B1 PRO 124 HB2 0.10 -0.06 0.02 -0.04 2.28 2.30 1az4B1 PRO 124 HB3 0.13 0.02 0.03 -0.04 2.02 2.15 1az4B1 PRO 124 HG2 0.08 0.03 0.04 -0.04 2.03 2.13 1az4B1 PRO 124 HG3 0.10 0.06 0.02 -0.04 2.03 2.17 1az4B1 PRO 124 HD2 0.12 0.09 0.15 -0.04 3.68 3.99 1az4B1 PRO 124 HD3 0.16 0.18 0.15 -0.04 3.65 4.10 1az4B1 PHE 125 H 0.38 0.59 0.31 -0.55 8.34 9.07 1az4B1 PHE 125 HA 0.40 0.04 0.33 -0.75 4.62 4.64 1az4B1 PHE 125 HB2 0.22 0.09 0.19 -0.04 3.15 3.61 1az4B1 PHE 125 HB3 0.17 -0.04 0.15 -0.04 3.06 3.29 1az4B1 PHE 125 HD2 0.16 -0.01 -0.11 -0.04 7.28 7.29 1az4B1 PHE 125 HE2 0.07 -0.04 -0.07 -0.04 7.38 7.30 1az4B1 PHE 125 HZ -0.06 -0.06 -0.06 -0.04 7.32 7.10 1az4B1 ASP 126 H 0.27 0.05 -0.18 -0.55 8.40 7.99 1az4B1 ASP 126 HA 0.15 0.06 0.29 -0.75 4.63 4.37 1az4B1 ASP 126 HB2 0.07 0.02 0.02 -0.04 2.71 2.78 1az4B1 ASP 126 HB3 0.14 -0.01 0.07 -0.04 2.70 2.85 1az4B1 GLN 127 H 0.04 0.40 -0.50 -0.55 8.47 7.87 1az4B1 GLN 127 HA -0.10 0.15 0.61 -0.75 4.36 4.26 1az4B1 GLN 127 HB2 -0.22 0.15 0.01 -0.04 2.15 2.06 1az4B1 GLN 127 HB3 -0.36 -0.02 0.04 -0.04 2.02 1.65 1az4B1 GLN 127 HG2 -0.15 0.00 0.02 -0.04 2.40 2.24 1az4B1 GLN 127 HG3 -0.06 -0.10 -0.12 -0.04 2.39 2.06 1az4B1 GLN 127 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1az4B1 GLN 127 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.56 1az4B1 TYR 128 H 0.04 0.50 -0.09 -0.55 8.29 8.19 1az4B1 TYR 128 HA -0.21 0.20 0.87 -0.75 4.56 4.67 1az4B1 TYR 128 HB2 -0.24 0.06 0.12 -0.04 3.06 2.96 1az4B1 TYR 128 HB3 -0.64 -0.06 0.00 -0.04 2.98 2.24 1az4B1 TYR 128 HD2 -0.17 0.03 -0.35 -0.04 7.15 6.63 1az4B1 TYR 128 HE2 -0.00 0.13 -0.19 -0.04 6.85 6.74 1az4B1 ILE 129 H -0.11 0.42 0.29 -0.55 8.25 8.30 1az4B1 ILE 129 HA 0.02 0.20 0.80 -0.75 4.18 4.45 1az4B1 ILE 129 HB 0.01 -0.07 0.11 -0.04 1.89 1.90 1az4B1 ILE 129 HG12 -0.09 0.11 -0.08 -0.04 1.49 1.38 1az4B1 ILE 129 HG13 -0.05 -0.06 -0.35 -0.04 1.21 0.71 1az4B1 ILE 129 HG23 -0.04 0.03 -0.01 -0.04 0.93 0.88 1az4B1 ILE 129 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1az4B1 ALA 130 H -0.22 0.35 0.17 -0.55 8.40 8.16 1az4B1 ALA 130 HA 0.13 0.09 0.69 -0.75 4.34 4.50 1az4B1 ALA 130 HB3 -0.16 0.01 -0.04 -0.04 1.41 1.18 1az4B1 HIS 131 H 0.29 0.14 0.08 -0.55 8.41 8.39 1az4B1 HIS 131 HA -0.02 0.28 1.09 -0.75 4.63 5.23 1az4B1 HIS 131 HB2 0.18 -0.16 0.23 -0.04 3.26 3.46 1az4B1 HIS 131 HB3 0.21 0.07 0.11 -0.04 3.20 3.55 1az4B1 HIS 131 HD2 0.04 -0.06 -0.32 -0.04 6.97 6.59 1az4B1 HIS 131 HE1 -0.40 0.03 -0.05 -0.04 7.75 7.30 1az4B1 TRP 132 H 0.05 0.81 0.32 -0.55 7.97 8.61 1az4B1 TRP 132 HA -0.03 0.05 0.82 -0.75 4.62 4.71 1az4B1 TRP 132 HB2 -0.08 0.05 0.06 -0.04 3.23 3.23 1az4B1 TRP 132 HB3 -0.10 0.02 -0.09 -0.04 3.23 3.03 1az4B1 TRP 132 HD1 -0.01 -0.09 -0.36 -0.04 7.22 6.72 1az4B1 TRP 132 HE1 -0.02 0.01 -0.07 -0.04 10.20 10.08 1az4B1 TRP 132 HE3 -0.13 0.04 -0.14 -0.04 7.59 7.32 1az4B1 TRP 132 HZ2 -0.07 0.00 -0.05 -0.04 7.44 7.28 1az4B1 TRP 132 HZ3 -0.18 0.04 -0.17 -0.04 7.13 6.78 1az4B1 TRP 132 HH2 -0.17 -0.14 -0.06 -0.04 7.19 6.78 1az4B1 ILE 133 H 0.02 0.57 0.31 -0.55 8.25 8.61 1az4B1 ILE 133 HA -0.02 0.26 1.09 -0.75 4.18 4.75 1az4B1 ILE 133 HB -0.06 0.08 -0.01 -0.04 1.89 1.86 1az4B1 ILE 133 HG12 0.08 -0.11 -0.55 -0.04 1.49 0.87 1az4B1 ILE 133 HG13 0.01 -0.00 -0.18 -0.04 1.21 1.00 1az4B1 ILE 133 HG23 -0.32 -0.02 -0.31 -0.04 0.93 0.23 1az4B1 ILE 133 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 1az4B1 ILE 134 H -0.20 0.63 0.35 -0.55 8.25 8.49 1az4B1 ILE 134 HA -0.56 0.38 1.06 -0.75 4.18 4.31 1az4B1 ILE 134 HB -0.16 -0.06 0.23 -0.04 1.89 1.85 1az4B1 ILE 134 HG12 -0.19 0.00 -0.23 -0.04 1.49 1.03 1az4B1 ILE 134 HG13 -0.08 0.02 -0.18 -0.04 1.21 0.93 1az4B1 ILE 134 HG23 -0.38 0.01 -0.08 -0.04 0.93 0.44 1az4B1 ILE 134 HD13 -0.12 -0.00 -0.13 -0.04 0.88 0.59 1az4B1 GLY 135 H -1.44 0.39 0.24 -0.55 8.43 7.08 1az4B1 GLY 135 HA2 -0.57 0.44 1.05 -0.51 4.01 4.42 1az4B1 GLY 135 HA3 -1.14 -0.05 0.24 -0.51 4.01 2.55 1az4B1 TYR 136 H 0.01 0.35 0.34 -0.55 8.29 8.44 1az4B1 TYR 136 HA -0.11 0.53 0.96 -0.75 4.56 5.18 1az4B1 TYR 136 HB2 -0.75 -0.08 0.16 -0.04 3.06 2.34 1az4B1 TYR 136 HB3 -0.70 -0.03 0.00 -0.04 2.98 2.22 1az4B1 TYR 136 HD2 -0.25 0.01 -0.16 -0.04 7.15 6.72 1az4B1 TYR 136 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.67 1az4B1 VAL 137 H 0.09 0.63 0.26 -0.55 8.24 8.68 1az4B1 VAL 137 HA -0.06 0.23 0.61 -0.75 4.13 4.16 1az4B1 VAL 137 HB 0.02 -0.04 0.08 -0.04 2.12 2.15 1az4B1 VAL 137 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 1az4B1 VAL 137 HG23 0.19 -0.00 -0.27 -0.04 0.95 0.83 1az4B1 TYR 138 H -0.28 0.46 0.26 -0.55 8.29 8.18 1az4B1 TYR 138 HA -0.08 0.25 0.97 -0.75 4.56 4.95 1az4B1 TYR 138 HB2 -0.52 0.11 -0.01 -0.04 3.06 2.60 1az4B1 TYR 138 HB3 -0.19 -0.05 -0.03 -0.04 2.98 2.67 1az4B1 TYR 138 HD2 0.13 0.03 -0.27 -0.04 7.15 7.01 1az4B1 TYR 138 HE2 0.23 0.00 -0.20 -0.04 6.85 6.85 1az4B1 THR 139 H 0.13 0.41 -0.02 -0.55 8.28 8.25 1az4B1 THR 139 HA 0.05 0.10 0.64 -0.75 4.39 4.43 1az4B1 THR 139 HB 0.12 0.16 0.08 -0.04 4.32 4.64 1az4B1 THR 139 HG23 0.06 0.02 -0.13 -0.04 1.22 1.13 1az4B1 ARG 140 H 0.12 0.60 0.44 -0.55 8.46 9.07 1az4B1 ARG 140 HA 0.29 0.11 0.51 -0.75 4.34 4.49 1az4B1 ARG 140 HB2 0.14 -0.08 0.10 -0.04 1.90 2.01 1az4B1 ARG 140 HB3 0.12 -0.04 0.20 -0.04 1.80 2.04 1az4B1 ARG 140 HG2 0.01 -0.11 -0.02 -0.04 1.67 1.51 1az4B1 ARG 140 HG3 0.07 0.07 -0.19 -0.04 1.67 1.58 1az4B1 ARG 140 HD2 0.10 0.24 0.10 -0.04 3.22 3.62 1az4B1 ARG 140 HD3 0.13 -0.08 0.07 -0.04 3.22 3.30 1az4B1 VAL 141 H 0.15 0.49 0.15 -0.55 8.24 8.48 1az4B1 VAL 141 HA 0.07 0.15 0.57 -0.75 4.13 4.17 1az4B1 VAL 141 HB 0.10 -0.05 -0.17 -0.04 2.12 1.96 1az4B1 VAL 141 HG13 0.04 0.03 -0.14 -0.04 0.97 0.86 1az4B1 VAL 141 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 1az4B1 LYS 149 HA -0.14 -0.17 0.26 -0.75 4.32 3.51 1az4B1 THR 150 H -0.23 -0.04 0.09 -0.55 8.28 7.55 1az4B1 THR 150 HA -0.18 0.22 0.58 -0.75 4.39 4.27 1az4B1 THR 150 HB -0.31 -0.10 0.25 -0.04 4.32 4.12 1az4B1 THR 150 HG23 -0.72 -0.02 -0.04 -0.04 1.22 0.40 1az4B1 TYR 151 H -0.03 0.26 0.38 -0.55 8.29 8.35 1az4B1 TYR 151 HA -0.06 0.12 0.75 -0.75 4.56 4.62 1az4B1 TYR 151 HB2 -0.05 -0.02 -0.05 -0.04 3.06 2.90 1az4B1 TYR 151 HB3 -0.04 -0.08 0.07 -0.04 2.98 2.89 1az4B1 TYR 151 HD2 -0.04 -0.07 -0.09 -0.04 7.15 6.91 1az4B1 TYR 151 HE2 -0.02 -0.00 -0.02 -0.04 6.85 6.77 1az4B1 ASN 152 H 0.10 0.10 0.16 -0.55 8.53 8.35 1az4B1 ASN 152 HA 0.01 0.29 0.80 -0.75 4.76 5.11 1az4B1 ILE 153 H 0.01 0.23 0.19 -0.55 8.25 8.13 1az4B1 ILE 153 HA 0.01 0.14 0.39 -0.75 4.18 3.98 1az4B1 ILE 153 HB 0.01 0.08 0.14 -0.04 1.89 2.08 1az4B1 ILE 153 HG12 0.01 0.02 0.02 -0.04 1.49 1.49 1az4B1 ILE 153 HG13 0.00 -0.01 -0.11 -0.04 1.21 1.06 1az4B1 ILE 153 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 1az4B1 ILE 153 HD13 0.01 0.00 0.10 -0.04 0.88 0.94 1az4B1 ASN 154 H 0.01 -0.01 -0.33 -0.55 8.53 7.66 1az4B1 ASN 154 HA 0.00 0.21 0.61 -0.75 4.76 4.82 1az4B1 ASN 154 HB2 0.01 -0.02 0.02 -0.04 2.88 2.85 1az4B1 ASN 154 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 1az4B1 ASN 154 HD21 0.00 0.03 0.00 -0.04 7.03 7.02 1az4B1 ASN 154 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1az4B1 GLU 155 H 0.03 0.41 -0.42 -0.55 8.60 8.08 1az4B1 GLU 155 HA 0.02 0.23 0.74 -0.75 4.29 4.52 1az4B1 GLU 155 HB2 0.14 0.08 0.08 -0.04 2.09 2.36 1az4B1 GLU 155 HB3 0.14 0.04 0.15 -0.04 1.99 2.28 1az4B1 GLU 155 HG2 0.06 0.09 -0.16 -0.04 2.34 2.29 1az4B1 GLU 155 HG3 0.07 -0.19 0.03 -0.04 2.34 2.21 1az4B1 LEU 156 H -0.02 0.24 -0.33 -0.55 8.37 7.72 1az4B1 LEU 156 HA -0.09 0.03 0.29 -0.75 4.35 3.83 1az4B1 LEU 156 HB2 -0.03 0.00 0.00 -0.04 1.64 1.58 1az4B1 LEU 156 HB3 -0.04 0.05 -0.03 -0.04 1.64 1.58 1az4B1 LEU 156 HG -0.01 0.18 0.05 -0.04 1.64 1.81 1az4B1 LEU 156 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1az4B1 LEU 156 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.78 1az4B1 ASN 157 H -0.04 0.08 -0.45 -0.55 8.53 7.58 1az4B1 ASN 157 HA -0.06 0.21 0.60 -0.75 4.76 4.76 1az4B1 ASN 157 HB2 -0.02 -0.03 0.04 -0.04 2.88 2.82 1az4B1 ASN 157 HB3 -0.03 0.01 0.14 -0.04 2.79 2.88 1az4B1 ASN 157 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 1az4B1 ASN 157 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.71 1az4B1 GLU 158 H -0.13 0.24 -0.31 -0.55 8.60 7.85 1az4B1 GLU 158 HA -0.06 0.17 0.88 -0.75 4.29 4.52 1az4B1 GLU 158 HB2 -0.04 0.05 0.08 -0.04 2.09 2.14 1az4B1 GLU 158 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1az4B1 GLU 158 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.29 1az4B1 GLU 158 HG3 -0.01 -0.09 -0.37 -0.04 2.34 1.82 1az4B1 ILE 159 H -0.34 0.08 0.03 -0.55 8.25 7.47 1az4B1 ILE 159 HA -0.97 0.06 0.31 -0.75 4.18 2.83 1az4B1 ILE 159 HB -0.28 0.08 0.12 -0.04 1.89 1.77 1az4B1 ILE 159 HG12 -1.13 0.05 -0.11 -0.04 1.49 0.26 1az4B1 ILE 159 HG13 -0.78 -0.01 -0.06 -0.04 1.21 0.32 1az4B1 ILE 159 HG23 -0.23 -0.04 -0.26 -0.04 0.93 0.36 1az4B1 ILE 159 HD13 -0.12 -0.04 -0.22 -0.04 0.88 0.46 1az4B1 PRO 160 HA -0.07 0.02 0.45 -0.51 4.44 4.33 1az4B1 PRO 160 HB2 -0.01 -0.05 0.17 -0.04 2.28 2.36 1az4B1 PRO 160 HB3 -0.01 0.01 0.12 -0.04 2.02 2.11 1az4B1 PRO 160 HG2 0.07 0.00 0.14 -0.04 2.03 2.20 1az4B1 PRO 160 HG3 -0.00 0.07 0.15 -0.04 2.03 2.20 1az4B1 PRO 160 HD2 -0.13 0.05 0.18 -0.04 3.68 3.74 1az4B1 PRO 160 HD3 -0.20 0.20 0.15 -0.04 3.65 3.75 1az4B1 LYS 161 H -0.10 0.17 0.31 -0.55 8.42 8.25 1az4B1 LYS 161 HA -0.16 0.07 0.48 -0.75 4.32 3.97 1az4B1 LYS 161 HB2 -0.12 -0.05 0.17 -0.04 1.87 1.82 1az4B1 LYS 161 HB3 -0.28 -0.00 0.15 -0.04 1.79 1.62 1az4B1 LYS 161 HG2 -0.17 0.09 0.22 -0.04 1.46 1.56 1az4B1 LYS 161 HG3 -0.13 0.29 0.21 -0.04 1.46 1.79 1az4B1 LYS 161 HD2 -0.10 -0.08 0.07 -0.04 1.69 1.54 1az4B1 LYS 161 HD3 -0.15 0.01 0.09 -0.04 1.68 1.59 1az4B1 LYS 161 HE2 -0.07 -0.09 -0.01 -0.04 2.99 2.78 1az4B1 LYS 161 HE3 -0.10 -0.05 -0.01 -0.04 2.99 2.79 1az4B1 PRO 162 HA -0.00 0.11 0.32 -0.51 4.44 4.35 1az4B1 PRO 162 HB2 0.04 0.07 0.02 -0.04 2.28 2.37 1az4B1 PRO 162 HB3 -0.05 -0.40 0.19 -0.04 2.02 1.72 1az4B1 PRO 162 HG2 -0.67 0.11 0.04 -0.04 2.03 1.47 1az4B1 PRO 162 HG3 -0.21 -0.01 0.02 -0.04 2.03 1.79 1az4B1 PRO 162 HD2 -0.36 0.32 0.25 -0.04 3.68 3.85 1az4B1 PRO 162 HD3 -0.17 -0.00 0.23 -0.04 3.65 3.67 1az4B1 TYR 163 H -0.37 0.25 -0.26 -0.55 8.29 7.37 1az4B1 TYR 163 HA 0.13 0.13 0.66 -0.75 4.56 4.72 1az4B1 TYR 163 HB2 0.29 0.13 -0.20 -0.04 3.06 3.24 1az4B1 TYR 163 HB3 0.32 0.00 -0.45 -0.04 2.98 2.81 1az4B1 TYR 163 HD2 -0.07 -0.06 -0.42 -0.04 7.15 6.56 1az4B1 TYR 163 HE2 -0.11 -0.02 -0.12 -0.04 6.85 6.56 1az4B1 LYS 164 H 0.28 0.67 0.09 -0.55 8.42 8.91 1az4B1 LYS 164 HA 0.15 0.14 0.89 -0.75 4.32 4.74 1az4B1 GLY 165 H 0.34 0.17 -0.06 -0.55 8.43 8.33 1az4B1 GLY 165 HA2 0.10 0.03 0.39 -0.51 4.01 4.03 1az4B1 GLY 165 HA3 0.09 0.19 0.94 -0.51 4.01 4.72 1az4B1 VAL 166 H 0.06 0.31 0.21 -0.55 8.24 8.27 1az4B1 VAL 166 HA 0.04 0.16 0.90 -0.75 4.13 4.47 1az4B1 VAL 166 HB 0.14 0.05 -0.08 -0.04 2.12 2.19 1az4B1 VAL 166 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 1az4B1 VAL 166 HG23 0.11 -0.01 -0.00 -0.04 0.95 1.01 1az4B1 LYS 167 H 0.05 0.47 0.34 -0.55 8.42 8.73 1az4B1 LYS 167 HA -0.03 0.19 0.92 -0.75 4.32 4.65 1az4B1 LYS 167 HB2 -0.14 0.06 0.10 -0.04 1.87 1.85 1az4B1 LYS 167 HB3 -0.25 -0.00 -0.15 -0.04 1.79 1.35 1az4B1 LYS 167 HG2 -0.46 0.07 0.06 -0.04 1.46 1.08 1az4B1 LYS 167 HG3 -0.25 0.00 -0.13 -0.04 1.46 1.04 1az4B1 LYS 167 HD2 -0.56 -0.05 -0.06 -0.04 1.69 0.98 1az4B1 LYS 167 HD3 -2.30 -0.01 -0.05 -0.04 1.68 -0.72 1az4B1 LYS 167 HE2 -0.35 -0.09 -0.03 -0.04 2.99 2.48 1az4B1 LYS 167 HE3 -0.39 0.05 -0.02 -0.04 2.99 2.59 1az4B1 VAL 168 H 0.15 0.24 0.20 -0.55 8.24 8.28 1az4B1 VAL 168 HA -0.21 0.55 1.12 -0.75 4.13 4.84 1az4B1 VAL 168 HB -0.43 -0.04 -0.13 -0.04 2.12 1.48 1az4B1 VAL 168 HG13 0.12 0.00 -0.13 -0.04 0.97 0.93 1az4B1 VAL 168 HG23 -0.58 0.02 -0.03 -0.04 0.95 0.32 1az4B1 PHE 169 H -0.46 0.42 0.33 -0.55 8.34 8.08 1az4B1 PHE 169 HA -0.03 0.11 0.44 -0.75 4.62 4.38 1az4B1 PHE 169 HB2 -0.11 0.05 -0.00 -0.04 3.15 3.04 1az4B1 PHE 169 HB3 -0.03 0.05 -0.17 -0.04 3.06 2.87 1az4B1 PHE 169 HD2 -0.08 0.06 -0.42 -0.04 7.28 6.80 1az4B1 PHE 169 HE2 -0.29 0.02 -0.22 -0.04 7.38 6.85 1az4B1 PHE 169 HZ -0.70 0.01 -0.21 -0.04 7.32 6.38 1az4B1 LEU 170 H -0.06 0.26 0.15 -0.55 8.37 8.17 1az4B1 LEU 170 HA -0.33 0.39 0.98 -0.75 4.35 4.64 1az4B1 LEU 170 HB2 -0.32 0.00 0.00 -0.04 1.64 1.29 1az4B1 LEU 170 HB3 -0.35 -0.01 0.16 -0.04 1.64 1.39 1az4B1 LEU 170 HG -0.61 -0.05 -0.21 -0.04 1.64 0.73 1az4B1 LEU 170 HD13 -0.15 0.06 -0.15 -0.04 0.93 0.65 1az4B1 LEU 170 HD23 -0.68 -0.01 -0.06 -0.04 0.89 0.10 1az4B1 GLN 171 H -0.13 0.65 0.31 -0.55 8.47 8.75 1az4B1 GLN 171 HA -0.19 0.10 0.71 -0.75 4.36 4.23 1az4B1 GLN 171 HB2 0.14 0.11 -0.26 -0.04 2.15 2.09 1az4B1 GLN 171 HB3 0.20 -0.05 -0.07 -0.04 2.02 2.06 1az4B1 GLN 171 HG2 -0.13 0.09 -0.00 -0.04 2.40 2.31 1az4B1 GLN 171 HG3 -0.18 -0.01 0.02 -0.04 2.39 2.17 1az4B1 GLN 171 HE21 -0.16 0.02 -0.02 -0.04 6.97 6.78 1az4B1 GLN 171 HE22 -0.17 0.16 -0.07 -0.04 7.69 7.57 1az4B1 ASP 172 H -0.19 0.15 0.17 -0.55 8.40 7.98 1az4B1 ASP 172 HA 0.20 0.16 0.62 -0.75 4.63 4.85 1az4B1 ASP 172 HB2 -0.45 -0.07 0.09 -0.04 2.71 2.23 1az4B1 ASP 172 HB3 0.05 -0.04 0.12 -0.04 2.70 2.80 1az4B1 LYS 173 H 0.15 0.88 0.44 -0.55 8.42 9.34 1az4B1 LYS 173 HA -0.01 0.11 0.21 -0.75 4.32 3.87 1az4B1 LYS 173 HB2 0.13 0.05 -0.01 -0.04 1.87 2.00 1az4B1 LYS 173 HB3 0.11 -0.06 0.18 -0.04 1.79 1.98 1az4B1 LYS 173 HG2 -0.22 -0.04 -0.23 -0.04 1.46 0.93 1az4B1 LYS 173 HG3 -0.06 -0.02 -0.16 -0.04 1.46 1.18 1az4B1 LYS 173 HD2 0.09 0.05 -0.07 -0.04 1.69 1.72 1az4B1 LYS 173 HD3 0.12 0.04 -0.03 -0.04 1.68 1.77 1az4B1 LYS 173 HE2 0.30 -0.01 -0.02 -0.04 2.99 3.22 1az4B1 LYS 173 HE3 0.19 -0.06 -0.01 -0.04 2.99 3.07 1az4B1 TRP 174 H 0.00 0.10 -0.02 -0.55 7.97 7.51 1az4B1 TRP 174 HA -0.95 0.11 0.36 -0.75 4.62 3.39 1az4B1 TRP 174 HB2 -0.39 -0.01 0.01 -0.04 3.23 2.80 1az4B1 TRP 174 HB3 -0.61 0.04 0.09 -0.04 3.23 2.71 1az4B1 TRP 174 HD1 0.01 0.02 0.04 -0.04 7.22 7.26 1az4B1 TRP 174 HE1 0.07 0.07 0.02 -0.04 10.20 10.31 1az4B1 TRP 174 HE3 0.12 -0.01 -0.55 -0.04 7.59 7.11 1az4B1 TRP 174 HZ2 0.05 0.05 -0.01 -0.04 7.44 7.49 1az4B1 TRP 174 HZ3 0.12 0.29 -0.38 -0.04 7.13 7.13 1az4B1 TRP 174 HH2 0.06 0.16 -0.11 -0.04 7.19 7.26 1az4B1 VAL 175 H -1.06 0.09 -0.37 -0.55 8.24 6.35 1az4B1 VAL 175 HA -0.88 0.05 0.36 -0.75 4.13 2.90 1az4B1 VAL 175 HB -0.54 0.16 0.04 -0.04 2.12 1.74 1az4B1 VAL 175 HG13 -0.38 0.03 -0.09 -0.04 0.97 0.49 1az4B1 VAL 175 HG23 -1.59 -0.03 0.02 -0.04 0.95 -0.69 1az4B1 ILE 176 H -0.16 0.32 -0.32 -0.55 8.25 7.54 1az4B1 ILE 176 HA -0.07 0.15 0.71 -0.75 4.18 4.22 1az4B1 ILE 176 HB 0.32 -0.09 0.01 -0.04 1.89 2.09 1az4B1 ILE 176 HG12 0.02 0.17 -0.06 -0.04 1.49 1.58 1az4B1 ILE 176 HG13 0.10 0.03 -0.28 -0.04 1.21 1.02 1az4B1 ILE 176 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1az4B1 ILE 176 HD13 0.25 -0.03 -0.17 -0.04 0.88 0.88 1az4B1 ALA 177 H 0.06 0.15 -0.30 -0.55 8.40 7.77 1az4B1 ALA 177 HA 0.13 0.03 0.44 -0.75 4.34 4.19 1az4B1 ALA 177 HB3 0.28 0.03 0.06 -0.04 1.41 1.74 1az4B1 GLY 178 H 0.21 0.51 0.30 -0.55 8.43 8.90 1az4B1 GLY 178 HA2 -0.02 0.10 0.72 -0.51 4.01 4.31 1az4B1 GLY 178 HA3 0.09 0.05 -0.04 -0.51 4.01 3.60 1az4B1 ASP 179 H -0.05 0.09 0.05 -0.55 8.40 7.94 1az4B1 ASP 179 HA -0.28 0.29 0.78 -0.75 4.63 4.66 1az4B1 ASP 179 HB2 -0.38 0.01 0.12 -0.04 2.71 2.42 1az4B1 ASP 179 HB3 -0.65 -0.00 -0.04 -0.04 2.70 1.97 1az4B1 LEU 180 H 0.23 0.18 -0.18 -0.55 8.37 8.05 1az4B1 LEU 180 HA 0.15 0.25 1.05 -0.75 4.35 5.06 1az4B1 LEU 180 HB2 0.09 0.04 0.05 -0.04 1.64 1.78 1az4B1 LEU 180 HB3 0.11 0.06 0.11 -0.04 1.64 1.88 1az4B1 LEU 180 HG 0.05 -0.21 -0.16 -0.04 1.64 1.27 1az4B1 LEU 180 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 1az4B1 LEU 180 HD23 0.07 0.06 -0.05 -0.04 0.89 0.94 1az4B1 ALA 181 H 0.23 0.12 0.10 -0.55 8.40 8.31 1az4B1 ALA 181 HA 0.15 0.05 0.27 -0.75 4.34 4.06 1az4B1 ALA 181 HB3 0.28 0.01 0.03 -0.04 1.41 1.69 1az4B1 GLY 182 H 0.12 0.48 -8.18 -0.55 8.43 0.30 1az4B1 GLY 182 HA2 0.06 0.06 0.32 -0.51 4.01 3.94 1az4B1 GLY 182 HA3 0.07 0.02 0.54 -0.51 4.01 4.13 1az4B1 ASN 188 HA 0.02 -0.02 -0.01 -0.75 4.76 3.99 1az4B1 ASN 188 HB2 0.05 0.00 0.06 -0.04 2.88 2.95 1az4B1 ASN 188 HB3 0.06 -0.01 0.15 -0.04 2.79 2.94 1az4B1 ASN 188 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 1az4B1 ASN 188 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 1az4B1 ILE 189 H -0.13 0.60 0.16 -0.55 8.25 8.33 1az4B1 ILE 189 HA -0.58 0.04 0.35 -0.75 4.18 3.24 1az4B1 ILE 189 HB -0.32 -0.11 0.04 -0.04 1.89 1.47 1az4B1 ILE 189 HG12 -2.32 0.04 -0.04 -0.04 1.49 -0.87 1az4B1 ILE 189 HG13 -0.43 -0.07 0.02 -0.04 1.21 0.69 1az4B1 ILE 189 HG23 -0.71 0.03 -0.11 -0.04 0.93 0.11 1az4B1 ILE 189 HD13 -0.51 0.01 -0.17 -0.04 0.88 0.17 1az4B1 GLY 190 H -0.07 0.41 0.25 -0.55 8.43 8.47 1az4B1 GLY 190 HA2 0.04 0.13 0.90 -0.51 4.01 4.58 1az4B1 GLY 190 HA3 0.06 0.15 0.31 -0.51 4.01 4.02 1az4B1 SER 191 H 0.13 0.41 0.21 -0.55 8.46 8.66 1az4B1 SER 191 HA 0.15 -0.01 0.78 -0.75 4.49 4.65 1az4B1 SER 191 HB2 0.37 0.16 0.06 -0.04 3.95 4.50 1az4B1 SER 191 HB3 0.23 -0.07 -0.19 -0.04 3.93 3.86 1az4B1 ILE 192 H 0.15 0.58 0.02 -0.55 8.25 8.45 1az4B1 ILE 192 HA 0.04 -0.04 0.29 -0.75 4.18 3.71 1az4B1 ILE 192 HB -0.11 -0.07 -0.01 -0.04 1.89 1.65 1az4B1 ILE 192 HG12 -0.14 0.14 -0.01 -0.04 1.49 1.44 1az4B1 ILE 192 HG13 -0.38 -0.10 -0.31 -0.04 1.21 0.37 1az4B1 ILE 192 HG23 -0.07 0.04 -0.09 -0.04 0.93 0.77 1az4B1 ILE 192 HD13 -0.56 -0.01 -0.22 -0.04 0.88 0.05 1az4B1 HIS 193 H 0.07 0.11 0.05 -0.55 8.41 8.10 1az4B1 HIS 193 HA 0.02 0.29 0.77 -0.75 4.63 4.96 1az4B1 HIS 193 HB2 -0.01 0.01 0.05 -0.04 3.26 3.26 1az4B1 HIS 193 HB3 -0.05 -0.04 0.23 -0.04 3.20 3.29 1az4B1 HIS 193 HD2 -0.03 -0.03 0.00 -0.04 6.97 6.87 1az4B1 HIS 193 HE1 -0.06 0.02 -0.18 -0.04 7.75 7.48 1az4B1 ALA 194 H 0.06 0.39 -0.08 -0.55 8.40 8.21 1az4B1 ALA 194 HA -0.28 0.23 0.94 -0.75 4.34 4.47 1az4B1 ALA 194 HB3 -0.40 -0.03 -0.05 -0.04 1.41 0.90 1az4B1 HIS 195 H -0.07 0.13 0.16 -0.55 8.41 8.09 1az4B1 HIS 195 HA 0.05 0.27 0.80 -0.75 4.63 4.99 1az4B1 HIS 195 HB2 -0.05 -0.04 0.08 -0.04 3.26 3.21 1az4B1 HIS 195 HB3 0.02 -0.07 -0.02 -0.04 3.20 3.09 1az4B1 HIS 195 HD2 -0.01 0.19 -0.68 -0.04 6.97 6.42 1az4B1 HIS 195 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.65 1az4B1 TYR 196 H 0.31 0.27 0.11 -0.55 8.29 8.44 1az4B1 TYR 196 HA 0.19 0.10 0.19 -0.75 4.56 4.29 1az4B1 TYR 196 HB2 0.06 0.06 0.07 -0.04 3.06 3.21 1az4B1 TYR 196 HB3 0.04 -0.03 0.09 -0.04 2.98 3.04 1az4B1 TYR 196 HD2 0.05 -0.02 -0.13 -0.04 7.15 7.01 1az4B1 TYR 196 HE2 0.08 0.06 -0.20 -0.04 6.85 6.74 1az4B1 LYS 197 H 0.08 0.06 -0.40 -0.55 8.42 7.61 1az4B1 LYS 197 HA -0.26 0.11 0.35 -0.75 4.32 3.76 1az4B1 LYS 197 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.86 1az4B1 LYS 197 HB3 -0.06 0.04 -0.05 -0.04 1.79 1.68 1az4B1 LYS 197 HG2 -0.05 0.04 -0.01 -0.04 1.46 1.40 1az4B1 LYS 197 HG3 -0.08 -0.00 0.07 -0.04 1.46 1.40 1az4B1 LYS 197 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1az4B1 LYS 197 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 1az4B1 LYS 197 HE2 0.22 -0.13 -0.07 -0.04 2.99 2.97 1az4B1 LYS 197 HE3 0.16 0.05 -0.03 -0.04 2.99 3.13 1az4B1 ASP 198 H -0.11 0.35 -0.11 -0.55 8.40 7.99 1az4B1 ASP 198 HA -0.20 0.06 0.38 -0.75 4.63 4.12 1az4B1 ASP 198 HB2 -0.43 0.04 0.01 -0.04 2.71 2.28 1az4B1 ASP 198 HB3 -0.31 0.15 0.05 -0.04 2.70 2.55 1az4B1 PHE 199 H -0.25 0.30 -0.42 -0.55 8.34 7.42 1az4B1 PHE 199 HA -0.42 0.07 0.40 -0.75 4.62 3.92 1az4B1 PHE 199 HB2 -0.88 0.14 0.00 -0.04 3.15 2.37 1az4B1 PHE 199 HB3 -2.05 -0.00 -0.14 -0.04 3.06 0.83 1az4B1 PHE 199 HD2 -0.20 -0.01 -0.29 -0.04 7.28 6.73 1az4B1 PHE 199 HE2 0.06 0.05 -0.21 -0.04 7.38 7.24 1az4B1 PHE 199 HZ 0.10 0.30 -0.10 -0.04 7.32 7.59 1az4B1 VAL 200 H -0.43 0.35 -0.07 -0.55 8.24 7.55 1az4B1 VAL 200 HA -0.18 0.04 0.30 -0.75 4.13 3.54 1az4B1 VAL 200 HB -0.27 0.02 0.17 -0.04 2.12 2.00 1az4B1 VAL 200 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.78 1az4B1 VAL 200 HG23 -0.58 0.06 0.04 -0.04 0.95 0.42 1az4B1 GLU 201 H -0.20 0.68 0.02 -0.55 8.60 8.56 1az4B1 GLU 201 HA -0.11 0.02 0.38 -0.75 4.29 3.83 1az4B1 GLU 201 HB2 -0.15 -0.06 0.03 -0.04 2.09 1.87 1az4B1 GLU 201 HB3 -0.10 -0.02 -0.07 -0.04 1.99 1.75 1az4B1 GLU 201 HG2 -0.09 -0.03 0.04 -0.04 2.34 2.21 1az4B1 GLU 201 HG3 -0.12 0.17 0.01 -0.04 2.34 2.37 1az4B1 GLY 202 H -0.21 0.20 -0.68 -0.55 8.43 7.19 1az4B1 GLY 202 HA2 -0.22 0.03 0.17 -0.51 4.01 3.48 1az4B1 GLY 202 HA3 -0.18 0.06 0.50 -0.51 4.01 3.88 1az4B1 LYS 203 H -0.22 0.51 0.06 -0.55 8.42 8.21 1az4B1 LYS 203 HA -0.11 0.17 0.71 -0.75 4.32 4.35 1az4B1 LYS 203 HB2 -0.12 -0.04 -0.04 -0.04 1.87 1.63 1az4B1 LYS 203 HB3 -0.17 -0.10 0.21 -0.04 1.79 1.70 1az4B1 LYS 203 HG2 -0.09 0.07 0.03 -0.04 1.46 1.43 1az4B1 LYS 203 HG3 -0.07 0.03 -0.01 -0.04 1.46 1.38 1az4B1 LYS 203 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.54 1az4B1 LYS 203 HD3 -0.09 -0.08 0.02 -0.04 1.68 1.49 1az4B1 LYS 203 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1az4B1 LYS 203 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1az4B1 GLY 204 H -0.13 0.22 -0.09 -0.55 8.43 7.88 1az4B1 GLY 204 HA2 -0.15 0.01 0.49 -0.51 4.01 3.85 1az4B1 GLY 204 HA3 -0.07 0.42 0.51 -0.51 4.01 4.35 1az4B1 ILE 205 H -0.07 0.15 0.19 -0.55 8.25 7.97 1az4B1 ILE 205 HA -0.06 0.27 0.97 -0.75 4.18 4.61 1az4B1 ILE 205 HB -0.20 -0.06 0.07 -0.04 1.89 1.66 1az4B1 ILE 205 HG12 -0.33 0.01 0.02 -0.04 1.49 1.15 1az4B1 ILE 205 HG13 -0.69 0.06 -0.05 -0.04 1.21 0.49 1az4B1 ILE 205 HG23 -0.13 0.00 -0.12 -0.04 0.93 0.64 1az4B1 ILE 205 HD13 -0.66 -0.03 -0.14 -0.04 0.88 0.01 1az4B1 PHE 206 H 0.19 0.11 0.11 -0.55 8.34 8.20 1az4B1 PHE 206 HA 0.12 0.08 0.63 -0.75 4.62 4.69 1az4B1 PHE 206 HB2 0.47 0.11 -0.00 -0.04 3.15 3.68 1az4B1 PHE 206 HB3 0.23 -0.06 -0.04 -0.04 3.06 3.15 1az4B1 PHE 206 HD2 0.18 0.11 -0.06 -0.04 7.28 7.47 1az4B1 PHE 206 HE2 0.02 0.03 -0.22 -0.04 7.38 7.18 1az4B1 PHE 206 HZ -0.35 0.10 -0.18 -0.04 7.32 6.84 1az4B1 ASP 207 H 0.27 0.08 0.15 -0.55 8.40 8.35 1az4B1 ASP 207 HA 0.20 0.20 0.46 -0.75 4.63 4.73 1az4B1 ASP 207 HB2 0.11 -0.09 0.08 -0.04 2.71 2.76 1az4B1 ASP 207 HB3 0.09 0.02 -0.01 -0.04 2.70 2.77 1az4B1 SER 208 H 0.02 0.08 0.08 -0.55 8.46 8.10 1az4B1 SER 208 HA -0.52 0.29 0.71 -0.75 4.49 4.22 1az4B1 SER 208 HB2 -0.22 -0.05 0.12 -0.04 3.95 3.75 1az4B1 SER 208 HB3 -0.09 0.20 -0.09 -0.04 3.93 3.91 1az4B1 GLU 209 H -1.07 0.29 0.14 -0.55 8.60 7.41 1az4B1 GLU 209 HA -0.79 0.10 0.42 -0.75 4.29 3.26 1az4B1 GLU 209 HB2 -2.07 0.02 0.09 -0.04 2.09 0.08 1az4B1 GLU 209 HB3 -0.51 0.08 0.06 -0.04 1.99 1.58 1az4B1 GLU 209 HG2 0.09 0.00 0.00 -0.04 2.34 2.39 1az4B1 GLU 209 HG3 0.02 -0.06 0.07 -0.04 2.34 2.32 1az4B1 ASP 210 H -0.28 0.06 -0.20 -0.55 8.40 7.43 1az4B1 ASP 210 HA -0.04 0.16 0.39 -0.75 4.63 4.38 1az4B1 ASP 210 HB2 -0.06 -0.04 0.02 -0.04 2.71 2.59 1az4B1 ASP 210 HB3 -0.02 0.10 0.02 -0.04 2.70 2.76 1az4B1 GLU 211 H -0.12 0.01 -0.41 -0.55 8.60 7.54 1az4B1 GLU 211 HA 0.07 0.12 0.32 -0.75 4.29 4.05 1az4B1 GLU 211 HB2 0.05 -0.12 0.14 -0.04 2.09 2.11 1az4B1 GLU 211 HB3 0.13 0.05 0.06 -0.04 1.99 2.19 1az4B1 GLU 211 HG2 0.34 0.04 0.03 -0.04 2.34 2.71 1az4B1 GLU 211 HG3 0.20 0.06 0.02 -0.04 2.34 2.57 1az4B1 PHE 212 H -0.20 0.24 -0.18 -0.55 8.34 7.65 1az4B1 PHE 212 HA -1.52 0.06 0.36 -0.75 4.62 2.77 1az4B1 PHE 212 HB2 -0.67 0.06 0.06 -0.04 3.15 2.56 1az4B1 PHE 212 HB3 -0.28 -0.04 0.16 -0.04 3.06 2.86 1az4B1 PHE 212 HD2 0.02 0.05 -0.04 -0.04 7.28 7.27 1az4B1 PHE 212 HE2 -0.11 0.03 -0.08 -0.04 7.38 7.18 1az4B1 PHE 212 HZ -0.08 0.04 -0.12 -0.04 7.32 7.12 1az4B1 LEU 213 H -0.06 0.54 -0.14 -0.55 8.37 8.17 1az4B1 LEU 213 HA -0.47 0.05 0.53 -0.75 4.35 3.71 1az4B1 LEU 213 HB2 -0.01 0.09 0.17 -0.04 1.64 1.86 1az4B1 LEU 213 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.61 1az4B1 LEU 213 HG 0.27 -0.06 0.04 -0.04 1.64 1.85 1az4B1 LEU 213 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 1az4B1 LEU 213 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1az4B1 ASP 214 H -0.05 0.42 -0.19 -0.55 8.40 8.04 1az4B1 ASP 214 HA 0.06 0.06 0.32 -0.75 4.63 4.32 1az4B1 ASP 214 HB2 0.08 0.13 0.12 -0.04 2.71 3.00 1az4B1 ASP 214 HB3 0.23 0.02 0.02 -0.04 2.70 2.92 1az4B1 TYR 215 H -0.16 0.41 -0.23 -0.55 8.29 7.76 1az4B1 TYR 215 HA -0.62 0.03 0.30 -0.75 4.56 3.51 1az4B1 TYR 215 HB2 -0.76 0.00 0.04 -0.04 3.06 2.30 1az4B1 TYR 215 HB3 -0.59 0.07 0.06 -0.04 2.98 2.48 1az4B1 TYR 215 HD2 -1.86 0.01 -0.31 -0.04 7.15 4.95 1az4B1 TYR 215 HE2 -1.21 -0.07 -0.33 -0.04 6.85 5.20 1az4B1 TRP 216 H -0.05 0.39 -0.23 -0.55 7.97 7.53 1az4B1 TRP 216 HA -0.15 0.09 0.51 -0.75 4.62 4.32 1az4B1 TRP 216 HB2 -0.52 0.12 0.11 -0.04 3.23 2.91 1az4B1 TRP 216 HB3 -0.23 -0.07 0.05 -0.04 3.23 2.93 1az4B1 TRP 216 HD1 -0.59 0.24 0.08 -0.04 7.22 6.90 1az4B1 TRP 216 HE1 0.29 0.09 -0.03 -0.04 10.20 10.50 1az4B1 TRP 216 HE3 -1.15 0.01 -0.01 -0.04 7.59 6.40 1az4B1 TRP 216 HZ2 -0.12 0.23 -0.12 -0.04 7.44 7.39 1az4B1 TRP 216 HZ3 -1.29 -0.03 -0.15 -0.04 7.13 5.62 1az4B1 TRP 216 HH2 -0.32 -0.11 -0.90 -0.04 7.19 5.82 1az4B1 ARG 217 H 0.01 0.40 -0.25 -0.55 8.46 8.06 1az4B1 ARG 217 HA 0.04 0.10 0.43 -0.75 4.34 4.16 1az4B1 ARG 217 HB2 0.02 0.04 0.10 -0.04 1.90 2.03 1az4B1 ARG 217 HB3 0.03 -0.05 -0.05 -0.04 1.80 1.68 1az4B1 ARG 217 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.58 1az4B1 ARG 217 HG3 -0.07 -0.08 -0.11 -0.04 1.67 1.36 1az4B1 ARG 217 HD2 -0.03 -0.02 -0.29 -0.04 3.22 2.85 1az4B1 ARG 217 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.04 1az4B1 ASN 218 H 0.04 0.39 -0.24 -0.55 8.53 8.17 1az4B1 ASN 218 HA -0.01 0.10 0.51 -0.75 4.76 4.61 1az4B1 ASN 218 HB2 0.15 0.16 0.08 -0.04 2.88 3.23 1az4B1 ASN 218 HB3 -0.15 -0.09 0.14 -0.04 2.79 2.65 1az4B1 ASN 218 HD21 0.26 -0.10 -0.01 -0.04 7.03 7.14 1az4B1 ASN 218 HD22 0.28 0.49 0.13 -0.04 7.74 8.60 1az4B1 TYR 219 H 0.05 0.20 -0.87 -0.55 8.29 7.12 1az4B1 TYR 219 HA -0.61 0.06 0.51 -0.75 4.56 3.76 1az4B1 TYR 219 HB2 -0.49 0.12 0.06 -0.04 3.06 2.72 1az4B1 TYR 219 HB3 -0.06 0.00 0.14 -0.04 2.98 3.02 1az4B1 TYR 219 HD2 -0.36 -0.03 -0.05 -0.04 7.15 6.68 1az4B1 TYR 219 HE2 -0.07 -0.05 0.01 -0.04 6.85 6.69 1az4B1 GLU 220 H -0.42 0.35 0.02 -0.55 8.60 8.00 1az4B1 GLU 220 HA -0.09 0.13 0.45 -0.75 4.29 4.02 1az4B1 GLU 220 HB2 -0.24 0.12 0.10 -0.04 2.09 2.03 1az4B1 GLU 220 HB3 -0.19 -0.03 0.14 -0.04 1.99 1.87 1az4B1 GLU 220 HG2 -0.08 -0.03 0.02 -0.04 2.34 2.21 1az4B1 GLU 220 HG3 -0.08 -0.05 0.03 -0.04 2.34 2.21 1az4B1 LYS 229 HA -0.16 -0.06 0.25 -0.75 4.32 3.59 1az4B1 LYS 229 HB2 -1.06 -0.02 0.10 -0.04 1.87 0.84 1az4B1 LYS 229 HB3 -0.53 -0.01 0.01 -0.04 1.79 1.22 1az4B1 LYS 229 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 1az4B1 LYS 229 HG3 -0.25 -0.03 0.12 -0.04 1.46 1.26 1az4B1 LYS 229 HD2 -0.17 0.01 0.02 -0.04 1.69 1.52 1az4B1 LYS 229 HD3 0.08 -0.02 0.04 -0.04 1.68 1.74 1az4B1 LYS 229 HE2 -1.01 -0.05 0.04 -0.04 2.99 1.92 1az4B1 LYS 229 HE3 -0.77 0.04 0.05 -0.04 2.99 2.27 1az4B1 TYR 230 H -0.93 0.29 0.16 -0.55 8.29 7.26 1az4B1 TYR 230 HA -0.14 0.11 0.91 -0.75 4.56 4.69 1az4B1 TYR 230 HB2 -0.07 -0.17 -0.05 -0.04 3.06 2.72 1az4B1 TYR 230 HB3 -0.18 0.09 -0.32 -0.04 2.98 2.52 1az4B1 TYR 230 HD2 -0.97 -0.02 -0.29 -0.04 7.15 5.83 1az4B1 TYR 230 HE2 -2.00 0.05 -0.12 -0.04 6.85 4.75 1az4B1 ASN 231 H 0.11 -0.12 0.24 -0.55 8.53 8.21 1az4B1 ASN 231 HA 0.04 0.32 1.00 -0.75 4.76 5.37 1az4B1 ASN 231 HB2 0.03 -0.08 0.02 -0.04 2.88 2.81 1az4B1 ASN 231 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 1az4B1 ASN 231 HD21 -0.09 0.07 -0.18 -0.04 7.03 6.79 1az4B1 ASN 231 HD22 -0.02 -0.07 -0.09 -0.04 7.74 7.52 1az4B1 ASN 232 H 0.15 -0.03 0.29 -0.55 8.53 8.39 1az4B1 ASN 232 HA 0.15 0.33 0.71 -0.75 4.76 5.20 1az4B1 ASN 232 HB2 0.04 -0.04 0.14 -0.04 2.88 2.98 1az4B1 ASN 232 HB3 0.07 0.18 -0.09 -0.04 2.79 2.92 1az4B1 ASN 232 HD21 0.04 0.04 0.01 -0.04 7.03 7.09 1az4B1 ASN 232 HD22 0.05 0.12 -0.07 -0.04 7.74 7.80 1az4B1 ILE 233 H -0.02 0.22 0.13 -0.55 8.25 8.02 1az4B1 ILE 233 HA 0.17 0.09 0.29 -0.75 4.18 3.98 1az4B1 ILE 233 HB -0.26 0.03 0.08 -0.04 1.89 1.69 1az4B1 ILE 233 HG12 -0.15 0.13 -0.07 -0.04 1.49 1.36 1az4B1 ILE 233 HG13 0.06 -0.01 -0.03 -0.04 1.21 1.20 1az4B1 ILE 233 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.80 1az4B1 ILE 233 HD13 0.11 -0.01 -0.02 -0.04 0.88 0.92 1az4B1 SER 234 H 0.04 0.09 -0.16 -0.55 8.46 7.89 1az4B1 SER 234 HA 0.05 0.13 0.44 -0.75 4.49 4.36 1az4B1 SER 234 HB2 0.04 0.07 0.06 -0.04 3.95 4.07 1az4B1 SER 234 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 1az4B1 GLU 235 H 0.08 0.04 -0.06 -0.55 8.60 8.10 1az4B1 GLU 235 HA 0.08 0.10 0.43 -0.75 4.29 4.14 1az4B1 GLU 235 HB2 0.09 -0.11 0.24 -0.04 2.09 2.27 1az4B1 GLU 235 HB3 0.13 0.02 0.09 -0.04 1.99 2.19 1az4B1 GLU 235 HG2 0.07 0.19 0.14 -0.04 2.34 2.70 1az4B1 GLU 235 HG3 0.07 0.03 0.12 -0.04 2.34 2.51 1az4B1 TYR 236 H 0.14 0.43 -0.18 -0.55 8.29 8.12 1az4B1 TYR 236 HA -0.41 0.07 0.28 -0.75 4.56 3.74 1az4B1 TYR 236 HB2 -0.46 0.01 -0.09 -0.04 3.06 2.48 1az4B1 TYR 236 HB3 -0.05 0.04 0.10 -0.04 2.98 3.04 1az4B1 TYR 236 HD2 -1.29 0.01 -0.09 -0.04 7.15 5.74 1az4B1 TYR 236 HE2 0.10 0.02 -0.14 -0.04 6.85 6.79 1az4B1 ARG 237 H 0.08 0.58 -0.03 -0.55 8.46 8.54 1az4B1 ARG 237 HA -0.38 -0.02 0.30 -0.75 4.34 3.49 1az4B1 ARG 237 HB2 0.02 0.09 0.14 -0.04 1.90 2.10 1az4B1 ARG 237 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.74 1az4B1 ARG 237 HG2 0.09 -0.07 0.05 -0.04 1.67 1.70 1az4B1 ARG 237 HG3 0.20 0.08 0.14 -0.04 1.67 2.06 1az4B1 ARG 237 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.20 1az4B1 ARG 237 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 1az4B1 ASN 238 H -0.03 0.36 -0.52 -0.55 8.53 7.79 1az4B1 ASN 238 HA 0.11 0.01 0.49 -0.75 4.76 4.62 1az4B1 ASN 238 HB2 0.08 0.21 0.20 -0.04 2.88 3.33 1az4B1 ASN 238 HB3 0.10 -0.04 0.03 -0.04 2.79 2.83 1az4B1 ASN 238 HD21 0.07 -0.09 -0.07 -0.04 7.03 6.89 1az4B1 ASN 238 HD22 0.07 -0.01 -0.00 -0.04 7.74 7.76 1az4B1 TRP 239 H 0.08 0.53 0.04 -0.55 7.97 8.08 1az4B1 TRP 239 HA -0.08 0.00 0.38 -0.75 4.62 4.18 1az4B1 TRP 239 HB2 0.00 -0.02 0.06 -0.04 3.23 3.23 1az4B1 TRP 239 HB3 -0.29 0.17 0.18 -0.04 3.23 3.25 1az4B1 TRP 239 HD1 0.02 -0.00 0.03 -0.04 7.22 7.23 1az4B1 TRP 239 HE1 0.01 -0.02 0.01 -0.04 10.20 10.16 1az4B1 TRP 239 HE3 -0.56 0.02 -0.18 -0.04 7.59 6.83 1az4B1 TRP 239 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 1az4B1 TRP 239 HZ3 0.22 -0.02 -0.11 -0.04 7.13 7.17 1az4B1 TRP 239 HH2 0.12 -0.01 -0.03 -0.04 7.19 7.23 1az4B1 ILE 240 H -0.48 0.31 -0.40 -0.55 8.25 7.13 1az4B1 ILE 240 HA -0.73 0.09 0.64 -0.75 4.18 3.43 1az4B1 ILE 240 HB -0.38 -0.06 0.13 -0.04 1.89 1.54 1az4B1 ILE 240 HG12 -0.65 0.01 -0.03 -0.04 1.49 0.78 1az4B1 ILE 240 HG13 -0.91 0.22 -0.08 -0.04 1.21 0.40 1az4B1 ILE 240 HG23 -0.43 -0.02 -0.07 -0.04 0.93 0.37 1az4B1 ILE 240 HD13 -0.24 -0.05 -0.02 -0.04 0.88 0.53 1az4B1 TYR 241 H -0.31 0.48 -0.70 -0.55 8.29 7.21 1az4B1 TYR 241 HA -0.13 0.13 0.67 -0.75 4.56 4.48 1az4B1 TYR 241 HB2 -0.06 0.21 0.15 -0.04 3.06 3.32 1az4B1 TYR 241 HB3 -0.06 -0.11 0.08 -0.04 2.98 2.85 1az4B1 TYR 241 HD2 -0.06 -0.00 0.04 -0.04 7.15 7.09 1az4B1 TYR 241 HE2 -0.03 -0.09 -0.07 -0.04 6.85 6.62