============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 3 0.840 17.587 8.480 12.619 -99.200 -91.000 HIS 5 0.900 5.917 7.041 11.293 -99.200 -91.000 TYR 11 0.840 2.877 -9.187 9.844 -99.200 -91.000 TYR 15 0.840 2.293 -16.215 0.917 -99.200 -91.000 HIS 21 0.900 13.245 3.123 -4.020 -99.200 -91.000 HIS 25 0.900 19.979 -9.595 0.017 -99.200 -91.000 TRP 28 1.040 13.126 -7.677 -3.232 -99.200 -91.000 TRP6 28 1.020 13.834 -5.744 -2.086 -99.200 -91.000 TRP 33 1.040 3.173 -10.869 -6.982 -99.200 -91.000 TRP6 33 1.020 3.082 -8.914 -5.668 -99.200 -91.000 TYR 36 0.840 10.956 -2.997 -11.806 -99.200 -91.000 HIS 48 0.900 0.385 -16.708 15.008 -99.200 -91.000 TYR 63 0.840 -5.388 10.094 3.602 -99.200 -91.000 PHE 64 1.000 -0.920 6.684 10.428 -99.200 -91.000 HIS 71 0.900 -7.029 4.880 10.076 -99.200 -91.000 TYR 72 0.840 -7.794 14.031 7.474 -99.200 -91.000 PHE 76 1.000 -9.416 5.264 -1.333 -99.200 -91.000 TYR 89 0.840 11.747 6.747 -0.965 -99.200 -91.000 TYR 90 0.840 9.600 4.265 -7.680 -99.200 -91.000 TYR 94 0.840 3.699 5.599 -17.789 -99.200 -91.000 HIS 97 0.900 -4.565 -3.841 -9.434 -99.200 -91.000 PHE 104 1.000 -9.662 21.947 1.193 -99.200 -91.000 HIS 118 0.900 -16.260 -2.391 3.451 -99.200 -91.000 PHE 134 1.000 -2.910 5.517 0.365 -99.200 -91.000 TRP 142 1.040 -1.098 -14.401 -3.859 -99.200 -91.000 TRP6 142 1.020 1.001 -15.379 -3.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8rA2 GLY 1 HA2 0.02 -0.03 0.18 -0.51 4.01 3.67 1z8rA2 GLY 1 HA3 0.03 -0.07 0.20 -0.51 4.01 3.66 1z8rA2 PRO 2 HA 0.07 -0.02 0.30 -0.51 4.44 4.27 1z8rA2 PRO 2 HB2 0.03 0.07 -0.16 -0.04 2.28 2.18 1z8rA2 PRO 2 HB3 0.04 -0.06 0.00 -0.04 2.02 1.97 1z8rA2 PRO 2 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 1z8rA2 PRO 2 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1z8rA2 PRO 2 HD2 0.02 0.07 0.11 -0.04 3.68 3.83 1z8rA2 PRO 2 HD3 0.02 0.22 0.13 -0.04 3.65 3.98 1z8rA2 TYR 3 H 0.16 -0.02 0.10 -0.55 8.29 7.98 1z8rA2 TYR 3 HA 0.00 0.26 0.77 -0.75 4.56 4.85 1z8rA2 TYR 3 HB2 0.01 -0.02 0.11 -0.04 3.06 3.13 1z8rA2 TYR 3 HB3 0.02 -0.08 0.02 -0.04 2.98 2.90 1z8rA2 TYR 3 HD2 0.02 0.04 -0.02 -0.04 7.15 7.14 1z8rA2 TYR 3 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 1z8rA2 GLY 4 H 0.11 -0.07 -0.06 -0.55 8.43 7.86 1z8rA2 GLY 4 HA2 -0.06 0.21 0.52 -0.51 4.01 4.16 1z8rA2 GLY 4 HA3 0.01 -0.02 0.33 -0.51 4.01 3.81 1z8rA2 HIS 5 H 0.13 0.00 0.13 -0.55 8.41 8.13 1z8rA2 HIS 5 HA 0.01 0.26 0.87 -0.75 4.63 5.02 1z8rA2 HIS 5 HB2 0.02 -0.14 0.11 -0.04 3.26 3.21 1z8rA2 HIS 5 HB3 -0.01 0.16 -0.11 -0.04 3.20 3.20 1z8rA2 HIS 5 HD2 0.03 -0.08 -0.02 -0.04 6.97 6.85 1z8rA2 HIS 5 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.72 1z8rA2 GLN 6 H 0.14 -0.09 0.09 -0.55 8.47 8.06 1z8rA2 GLN 6 HA 0.06 -0.11 0.42 -0.75 4.36 3.98 1z8rA2 GLN 6 HB2 0.06 -0.01 -0.49 -0.04 2.15 1.66 1z8rA2 GLN 6 HB3 0.04 0.11 0.15 -0.04 2.02 2.27 1z8rA2 GLN 6 HG2 0.04 -0.05 0.08 -0.04 2.40 2.43 1z8rA2 GLN 6 HG3 0.05 -0.09 0.00 -0.04 2.39 2.31 1z8rA2 GLN 6 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1z8rA2 GLN 6 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.65 1z8rA2 SER 7 H 0.03 0.01 0.07 -0.55 8.46 8.02 1z8rA2 SER 7 HA -0.00 -0.07 0.40 -0.75 4.49 4.06 1z8rA2 SER 7 HB2 0.00 0.15 -0.40 -0.04 3.95 3.66 1z8rA2 SER 7 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1z8rA2 GLY 8 H -0.01 0.04 0.08 -0.55 8.43 8.00 1z8rA2 GLY 8 HA2 -0.04 0.23 0.56 -0.51 4.01 4.25 1z8rA2 GLY 8 HA3 -0.06 0.03 0.31 -0.51 4.01 3.79 1z8rA2 ALA 9 H -0.00 0.05 0.08 -0.55 8.40 7.98 1z8rA2 ALA 9 HA 0.01 0.21 0.87 -0.75 4.34 4.67 1z8rA2 ALA 9 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 1z8rA2 VAL 10 H 0.03 0.49 0.21 -0.55 8.24 8.42 1z8rA2 VAL 10 HA 0.07 0.13 0.92 -0.75 4.13 4.49 1z8rA2 VAL 10 HB 0.00 0.00 -0.15 -0.04 2.12 1.94 1z8rA2 VAL 10 HG13 -0.01 0.06 0.06 -0.04 0.97 1.04 1z8rA2 VAL 10 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.69 1z8rA2 TYR 11 H 0.23 0.18 0.12 -0.55 8.29 8.26 1z8rA2 TYR 11 HA -0.04 -0.01 1.17 -0.75 4.56 4.93 1z8rA2 TYR 11 HB2 -0.03 0.15 -0.01 -0.04 3.06 3.13 1z8rA2 TYR 11 HB3 -0.03 -0.07 -0.08 -0.04 2.98 2.76 1z8rA2 TYR 11 HD2 -0.02 0.07 -0.14 -0.04 7.15 7.02 1z8rA2 TYR 11 HE2 0.00 0.08 -0.25 -0.04 6.85 6.64 1z8rA2 VAL 12 H -0.02 0.47 0.31 -0.55 8.24 8.45 1z8rA2 VAL 12 HA -0.26 0.09 1.00 -0.75 4.13 4.20 1z8rA2 VAL 12 HB -0.10 0.02 0.06 -0.04 2.12 2.05 1z8rA2 VAL 12 HG13 -0.10 -0.05 -0.14 -0.04 0.97 0.64 1z8rA2 VAL 12 HG23 -0.12 0.01 -0.25 -0.04 0.95 0.55 1z8rA2 GLY 13 H -0.18 0.07 0.15 -0.55 8.43 7.93 1z8rA2 GLY 13 HA2 -0.12 -0.04 0.42 -0.51 4.01 3.76 1z8rA2 GLY 13 HA3 -0.12 0.11 0.47 -0.51 4.01 3.95 1z8rA2 ASN 14 H -0.21 0.18 0.29 -0.55 8.53 8.25 1z8rA2 ASN 14 HA -0.08 0.23 0.73 -0.75 4.76 4.89 1z8rA2 ASN 14 HB2 -0.40 0.00 0.17 -0.04 2.88 2.61 1z8rA2 ASN 14 HB3 -0.18 0.03 0.28 -0.04 2.79 2.87 1z8rA2 ASN 14 HD21 -0.14 -0.00 0.06 -0.04 7.03 6.91 1z8rA2 ASN 14 HD22 -0.11 -0.03 0.03 -0.04 7.74 7.59 1z8rA2 TYR 15 H -0.04 0.60 -0.27 -0.55 8.29 8.02 1z8rA2 TYR 15 HA -0.06 0.34 1.07 -0.75 4.56 5.15 1z8rA2 TYR 15 HB2 -0.23 0.04 0.16 -0.04 3.06 3.00 1z8rA2 TYR 15 HB3 -0.31 -0.08 -0.01 -0.04 2.98 2.54 1z8rA2 TYR 15 HD2 -0.21 0.12 0.11 -0.04 7.15 7.14 1z8rA2 TYR 15 HE2 0.26 -0.02 -0.05 -0.04 6.85 7.01 1z8rA2 LYS 16 H 0.09 0.75 0.38 -0.55 8.42 9.08 1z8rA2 LYS 16 HA 0.12 -0.01 1.10 -0.75 4.32 4.78 1z8rA2 LYS 16 HB2 0.09 0.03 -0.17 -0.04 1.87 1.79 1z8rA2 LYS 16 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 1z8rA2 LYS 16 HG2 -0.03 -0.05 -0.30 -0.04 1.46 1.04 1z8rA2 LYS 16 HG3 0.08 0.03 -0.31 -0.04 1.46 1.22 1z8rA2 LYS 16 HD2 -0.12 -0.01 -0.16 -0.04 1.69 1.35 1z8rA2 LYS 16 HD3 -0.13 0.03 -0.15 -0.04 1.68 1.39 1z8rA2 LYS 16 HE2 -0.10 -0.01 -0.12 -0.04 2.99 2.71 1z8rA2 LYS 16 HE3 -0.08 -0.03 -0.16 -0.04 2.99 2.67 1z8rA2 VAL 17 H 0.01 0.38 0.33 -0.55 8.24 8.41 1z8rA2 VAL 17 HA 0.03 0.53 1.22 -0.75 4.13 5.15 1z8rA2 VAL 17 HB 0.06 0.01 -0.04 -0.04 2.12 2.10 1z8rA2 VAL 17 HG13 -0.17 -0.02 -0.08 -0.04 0.97 0.66 1z8rA2 VAL 17 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.88 1z8rA2 VAL 18 H -0.01 0.52 0.34 -0.55 8.24 8.55 1z8rA2 VAL 18 HA 0.00 0.09 0.88 -0.75 4.13 4.34 1z8rA2 VAL 18 HB -0.05 -0.03 -0.21 -0.04 2.12 1.78 1z8rA2 VAL 18 HG13 -0.20 0.05 -0.14 -0.04 0.97 0.63 1z8rA2 VAL 18 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.81 1z8rA2 ASN 19 H 0.01 0.10 0.14 -0.55 8.53 8.23 1z8rA2 ASN 19 HA 0.03 0.34 0.63 -0.75 4.76 5.01 1z8rA2 ASN 19 HB2 0.03 0.07 0.19 -0.04 2.88 3.13 1z8rA2 ASN 19 HB3 0.06 -0.14 0.07 -0.04 2.79 2.73 1z8rA2 ASN 19 HD21 0.00 0.14 0.14 -0.04 7.03 7.28 1z8rA2 ASN 19 HD22 -0.09 0.00 0.14 -0.04 7.74 7.75 1z8rA2 ARG 20 H 0.06 0.96 0.33 -0.55 8.46 9.26 1z8rA2 ARG 20 HA 0.29 0.06 0.33 -0.75 4.34 4.27 1z8rA2 ARG 20 HB2 0.11 -0.05 -0.07 -0.04 1.90 1.85 1z8rA2 ARG 20 HB3 0.16 0.00 0.11 -0.04 1.80 2.03 1z8rA2 ARG 20 HG2 0.51 0.02 -0.07 -0.04 1.67 2.09 1z8rA2 ARG 20 HG3 0.36 -0.02 -0.10 -0.04 1.67 1.87 1z8rA2 ARG 20 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.20 1z8rA2 ARG 20 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1z8rA2 HIS 21 H 0.21 0.15 -0.06 -0.55 8.41 8.16 1z8rA2 HIS 21 HA 0.15 0.12 0.42 -0.75 4.63 4.57 1z8rA2 HIS 21 HB2 0.07 -0.03 0.10 -0.04 3.26 3.37 1z8rA2 HIS 21 HB3 0.06 0.03 -0.04 -0.04 3.20 3.21 1z8rA2 HIS 21 HD2 0.22 -0.05 -0.01 -0.04 6.97 7.09 1z8rA2 HIS 21 HE1 0.08 0.08 0.11 -0.04 7.75 7.98 1z8rA2 LEU 22 H 0.12 0.13 -0.94 -0.55 8.37 7.13 1z8rA2 LEU 22 HA 0.02 0.18 0.81 -0.75 4.35 4.60 1z8rA2 LEU 22 HB2 0.07 -0.02 -0.05 -0.04 1.64 1.59 1z8rA2 LEU 22 HB3 0.01 -0.03 0.00 -0.04 1.64 1.58 1z8rA2 LEU 22 HG -0.01 -0.04 0.08 -0.04 1.64 1.62 1z8rA2 LEU 22 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 1z8rA2 LEU 22 HD23 0.01 -0.07 -0.07 -0.04 0.89 0.72 1z8rA2 ALA 23 H 0.01 0.28 -0.11 -0.55 8.40 8.04 1z8rA2 ALA 23 HA -0.37 -0.06 0.43 -0.75 4.34 3.59 1z8rA2 ALA 23 HB3 -1.53 0.02 -0.00 -0.04 1.41 -0.14 1z8rA2 THR 24 H -0.36 0.03 0.17 -0.55 8.28 7.58 1z8rA2 THR 24 HA 0.19 0.34 0.83 -0.75 4.39 4.99 1z8rA2 THR 24 HB 0.07 -0.03 0.16 -0.04 4.32 4.47 1z8rA2 THR 24 HG23 -0.02 0.06 -0.03 -0.04 1.22 1.19 1z8rA2 HIS 25 H 0.29 0.25 0.15 -0.55 8.41 8.55 1z8rA2 HIS 25 HA 0.42 0.13 0.35 -0.75 4.63 4.78 1z8rA2 HIS 25 HB2 0.11 0.05 0.14 -0.04 3.26 3.53 1z8rA2 HIS 25 HB3 0.09 0.01 0.03 -0.04 3.20 3.29 1z8rA2 HIS 25 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 1z8rA2 HIS 25 HE1 0.05 0.04 -0.01 -0.04 7.75 7.79 1z8rA2 VAL 26 H 0.13 0.03 -0.38 -0.55 8.24 7.47 1z8rA2 VAL 26 HA 0.02 0.16 0.47 -0.75 4.13 4.02 1z8rA2 VAL 26 HB -0.01 -0.02 -0.04 -0.04 2.12 2.01 1z8rA2 VAL 26 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.90 1z8rA2 VAL 26 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 1z8rA2 ASP 27 H -0.06 0.14 -0.28 -0.55 8.40 7.65 1z8rA2 ASP 27 HA -0.13 0.11 0.34 -0.75 4.63 4.20 1z8rA2 ASP 27 HB2 -0.57 -0.03 0.19 -0.04 2.71 2.26 1z8rA2 ASP 27 HB3 -0.67 0.08 -0.11 -0.04 2.70 1.96 1z8rA2 TRP 28 H 0.08 0.36 -0.20 -0.55 7.97 7.66 1z8rA2 TRP 28 HA 0.04 0.09 0.42 -0.75 4.62 4.42 1z8rA2 TRP 28 HB2 0.09 0.03 0.02 -0.04 3.23 3.33 1z8rA2 TRP 28 HB3 0.05 0.02 -0.03 -0.04 3.23 3.23 1z8rA2 TRP 28 HD1 -0.00 0.02 -0.08 -0.04 7.22 7.12 1z8rA2 TRP 28 HE1 -0.01 -0.05 -0.11 -0.04 10.20 9.99 1z8rA2 TRP 28 HE3 0.02 -0.05 -0.49 -0.04 7.59 7.03 1z8rA2 TRP 28 HZ2 -0.00 -0.01 0.09 -0.04 7.44 7.47 1z8rA2 TRP 28 HZ3 -0.04 -0.01 -0.44 -0.04 7.13 6.61 1z8rA2 TRP 28 HH2 -0.05 0.23 0.02 -0.04 7.19 7.34 1z8rA2 GLN 29 H 0.24 0.21 -0.39 -0.55 8.47 7.98 1z8rA2 GLN 29 HA 0.15 0.02 0.40 -0.75 4.36 4.18 1z8rA2 GLN 29 HB2 0.05 -0.03 0.26 -0.04 2.15 2.39 1z8rA2 GLN 29 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.98 1z8rA2 GLN 29 HG2 -0.03 0.07 0.07 -0.04 2.40 2.47 1z8rA2 GLN 29 HG3 -0.16 -0.09 -0.01 -0.04 2.39 2.09 1z8rA2 GLN 29 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.84 1z8rA2 GLN 29 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 1z8rA2 ASN 30 H 0.06 0.35 -0.35 -0.55 8.53 8.05 1z8rA2 ASN 30 HA 0.07 0.21 0.87 -0.75 4.76 5.16 1z8rA2 ASN 30 HB2 0.04 -0.04 0.05 -0.04 2.88 2.89 1z8rA2 ASN 30 HB3 0.05 -0.05 0.23 -0.04 2.79 2.98 1z8rA2 ASN 30 HD21 0.03 0.11 0.12 -0.04 7.03 7.25 1z8rA2 ASN 30 HD22 0.05 -0.06 0.05 -0.04 7.74 7.74 1z8rA2 CYS 31 H 0.11 0.31 -0.55 -0.55 8.50 7.83 1z8rA2 CYS 31 HA 0.06 0.03 0.79 -0.75 4.58 4.70 1z8rA2 CYS 31 HB2 0.02 0.08 0.09 -0.04 2.97 3.13 1z8rA2 CYS 31 HB3 0.17 0.09 0.12 -0.04 2.97 3.30 1z8rA2 VAL 32 H 0.13 0.81 0.57 -0.55 8.24 9.20 1z8rA2 VAL 32 HA 0.19 0.16 0.83 -0.75 4.13 4.55 1z8rA2 VAL 32 HB 0.40 -0.05 0.03 -0.04 2.12 2.46 1z8rA2 VAL 32 HG13 0.27 0.01 -0.04 -0.04 0.97 1.17 1z8rA2 VAL 32 HG23 -0.09 0.01 -0.00 -0.04 0.95 0.82 1z8rA2 TRP 33 H 0.33 0.33 0.36 -0.55 7.97 8.44 1z8rA2 TRP 33 HA 0.14 0.21 0.84 -0.75 4.62 5.05 1z8rA2 TRP 33 HB2 0.37 0.10 -0.02 -0.04 3.23 3.64 1z8rA2 TRP 33 HB3 0.38 -0.02 0.04 -0.04 3.23 3.59 1z8rA2 TRP 33 HD1 0.12 0.04 0.01 -0.04 7.22 7.35 1z8rA2 TRP 33 HE1 0.09 -0.00 -0.08 -0.04 10.20 10.17 1z8rA2 TRP 33 HE3 -0.02 -0.16 -0.15 -0.04 7.59 7.22 1z8rA2 TRP 33 HZ2 0.05 -0.02 -0.07 -0.04 7.44 7.36 1z8rA2 TRP 33 HZ3 -0.04 -0.05 -0.64 -0.04 7.13 6.37 1z8rA2 TRP 33 HH2 0.02 -0.01 -0.21 -0.04 7.19 6.96 1z8rA2 GLU 34 H -0.86 0.23 0.11 -0.55 8.60 7.54 1z8rA2 GLU 34 HA -1.25 0.20 0.82 -0.75 4.29 3.30 1z8rA2 GLU 34 HB2 -0.10 0.11 -0.18 -0.04 2.09 1.88 1z8rA2 GLU 34 HB3 -0.15 -0.00 -0.02 -0.04 1.99 1.78 1z8rA2 GLU 34 HG2 -0.17 0.05 -0.27 -0.04 2.34 1.91 1z8rA2 GLU 34 HG3 0.21 0.01 -0.14 -0.04 2.34 2.37 1z8rA2 ASP 35 H -1.21 0.89 0.29 -0.55 8.40 7.83 1z8rA2 ASP 35 HA -0.18 0.16 1.00 -0.75 4.63 4.87 1z8rA2 ASP 35 HB2 0.15 0.13 0.17 -0.04 2.71 3.12 1z8rA2 ASP 35 HB3 0.13 -0.18 0.06 -0.04 2.70 2.67 1z8rA2 TYR 36 H 0.10 0.29 0.18 -0.55 8.29 8.30 1z8rA2 TYR 36 HA 0.01 0.11 0.44 -0.75 4.56 4.37 1z8rA2 TYR 36 HB2 -0.02 0.05 0.17 -0.04 3.06 3.22 1z8rA2 TYR 36 HB3 0.02 0.02 0.07 -0.04 2.98 3.05 1z8rA2 TYR 36 HD2 0.01 -0.00 -0.03 -0.04 7.15 7.09 1z8rA2 TYR 36 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.82 1z8rA2 ASN 37 H 0.15 0.09 -0.02 -0.55 8.53 8.20 1z8rA2 ASN 37 HA 0.12 0.26 0.52 -0.75 4.76 4.90 1z8rA2 ASN 37 HB2 0.12 -0.00 0.09 -0.04 2.88 3.04 1z8rA2 ASN 37 HB3 0.12 -0.10 0.09 -0.04 2.79 2.86 1z8rA2 ASN 37 HD21 0.12 -0.03 -0.03 -0.04 7.03 7.04 1z8rA2 ASN 37 HD22 0.10 0.03 -0.02 -0.04 7.74 7.81 1z8rA2 ARG 38 H 0.08 -0.01 -0.58 -0.55 8.46 7.39 1z8rA2 ARG 38 HA 0.10 0.30 0.85 -0.75 4.34 4.83 1z8rA2 ARG 38 HB2 0.18 0.03 0.03 -0.04 1.90 2.10 1z8rA2 ARG 38 HB3 0.22 -0.08 0.08 -0.04 1.80 1.98 1z8rA2 ARG 38 HG2 0.25 0.01 0.04 -0.04 1.67 1.92 1z8rA2 ARG 38 HG3 0.21 -0.09 0.03 -0.04 1.67 1.78 1z8rA2 ARG 38 HD2 0.18 0.36 0.20 -0.04 3.22 3.92 1z8rA2 ARG 38 HD3 0.15 -0.07 0.13 -0.04 3.22 3.40 1z8rA2 ASP 39 H -0.00 0.18 -0.23 -0.55 8.40 7.80 1z8rA2 ASP 39 HA -0.05 -0.00 0.39 -0.75 4.63 4.21 1z8rA2 ASP 39 HB2 -0.09 0.09 -0.18 -0.04 2.71 2.48 1z8rA2 ASP 39 HB3 -0.09 0.02 0.19 -0.04 2.70 2.77 1z8rA2 LEU 40 H -0.01 0.28 -0.29 -0.55 8.37 7.81 1z8rA2 LEU 40 HA 0.07 0.22 0.90 -0.75 4.35 4.79 1z8rA2 LEU 40 HB2 0.17 0.14 -0.17 -0.04 1.64 1.74 1z8rA2 LEU 40 HB3 0.44 -0.08 -0.06 -0.04 1.64 1.90 1z8rA2 LEU 40 HG 0.51 0.03 -0.23 -0.04 1.64 1.91 1z8rA2 LEU 40 HD13 0.10 -0.01 -0.25 -0.04 0.93 0.73 1z8rA2 LEU 40 HD23 0.23 -0.00 -0.17 -0.04 0.89 0.91 1z8rA2 LEU 41 H 0.08 0.50 0.26 -0.55 8.37 8.67 1z8rA2 LEU 41 HA -0.42 0.10 0.89 -0.75 4.35 4.18 1z8rA2 LEU 41 HB2 -0.08 0.22 0.18 -0.04 1.64 1.92 1z8rA2 LEU 41 HB3 -0.10 -0.10 -0.11 -0.04 1.64 1.29 1z8rA2 LEU 41 HG -0.49 0.03 -0.21 -0.04 1.64 0.93 1z8rA2 LEU 41 HD13 -0.24 -0.00 -0.17 -0.04 0.93 0.47 1z8rA2 LEU 41 HD23 -0.20 0.03 -0.01 -0.04 0.89 0.67 1z8rA2 VAL 42 H 0.41 0.82 0.39 -0.55 8.24 9.31 1z8rA2 VAL 42 HA 0.03 0.35 1.04 -0.75 4.13 4.79 1z8rA2 VAL 42 HB 0.04 -0.09 0.15 -0.04 2.12 2.17 1z8rA2 VAL 42 HG13 -0.71 -0.01 -0.17 -0.04 0.97 0.04 1z8rA2 VAL 42 HG23 -0.35 0.03 -0.18 -0.04 0.95 0.41 1z8rA2 SER 43 H -0.01 0.51 0.38 -0.55 8.46 8.79 1z8rA2 SER 43 HA 0.06 0.23 1.15 -0.75 4.49 5.17 1z8rA2 SER 43 HB2 -0.00 0.13 -0.04 -0.04 3.95 4.00 1z8rA2 SER 43 HB3 -0.08 -0.04 -0.03 -0.04 3.93 3.74 1z8rA2 THR 44 H 0.11 0.57 0.32 -0.55 8.28 8.74 1z8rA2 THR 44 HA 0.20 0.38 1.13 -0.75 4.39 5.35 1z8rA2 THR 44 HB 0.09 0.08 0.17 -0.04 4.32 4.62 1z8rA2 THR 44 HG23 0.36 -0.01 0.02 -0.04 1.22 1.55 1z8rA2 THR 45 H 0.04 0.36 0.04 -0.55 8.28 8.17 1z8rA2 THR 45 HA 0.00 0.18 0.86 -0.75 4.39 4.68 1z8rA2 THR 45 HB -0.03 -0.00 -0.14 -0.04 4.32 4.11 1z8rA2 THR 45 HG23 0.08 0.02 -0.24 -0.04 1.22 1.05 1z8rA2 THR 46 H -0.01 0.13 0.06 -0.55 8.28 7.91 1z8rA2 THR 46 HA -0.00 0.25 0.85 -0.75 4.39 4.73 1z8rA2 THR 46 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 1z8rA2 THR 46 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1z8rA2 ALA 47 H 0.03 0.17 -0.40 -0.55 8.40 7.65 1z8rA2 ALA 47 HA 0.10 0.19 0.86 -0.75 4.34 4.75 1z8rA2 ALA 47 HB3 0.04 0.00 -0.06 -0.04 1.41 1.34 1z8rA2 HIS 48 H 0.26 0.10 0.11 -0.55 8.41 8.33 1z8rA2 HIS 48 HA 0.04 0.09 0.61 -0.75 4.63 4.62 1z8rA2 HIS 48 HB2 0.04 -0.04 0.12 -0.04 3.26 3.35 1z8rA2 HIS 48 HB3 0.02 0.11 -0.03 -0.04 3.20 3.26 1z8rA2 HIS 48 HD2 -0.00 0.03 0.03 -0.04 6.97 6.98 1z8rA2 HIS 48 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1z8rA2 GLY 49 H -0.05 0.08 0.21 -0.55 8.43 8.13 1z8rA2 GLY 49 HA2 -0.58 0.16 0.68 -0.51 4.01 3.76 1z8rA2 GLY 49 HA3 -0.28 -0.19 0.40 -0.51 4.01 3.43 1z8rA2 CYS 50 H -0.50 0.10 0.25 -0.55 8.50 7.80 1z8rA2 CYS 50 HA -0.05 0.22 0.93 -0.75 4.58 4.92 1z8rA2 CYS 50 HB2 -0.00 0.02 0.02 -0.04 2.97 2.96 1z8rA2 CYS 50 HB3 -0.03 -0.01 0.01 -0.04 2.97 2.90 1z8rA2 ASP 51 H -0.24 0.02 0.22 -0.55 8.40 7.84 1z8rA2 ASP 51 HA -0.05 0.05 0.40 -0.75 4.63 4.27 1z8rA2 ASP 51 HB2 -0.15 0.07 0.02 -0.04 2.71 2.61 1z8rA2 ASP 51 HB3 -0.06 -0.00 -0.08 -0.04 2.70 2.52 1z8rA2 THR 52 H -0.03 0.15 0.13 -0.55 8.28 7.98 1z8rA2 THR 52 HA -0.05 0.16 0.94 -0.75 4.39 4.69 1z8rA2 THR 52 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 1z8rA2 THR 52 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.13 1z8rA2 ILE 53 H -0.05 0.21 0.09 -0.55 8.25 7.96 1z8rA2 ILE 53 HA -0.02 -0.09 0.76 -0.75 4.18 4.08 1z8rA2 ILE 53 HB -0.04 0.02 -0.04 -0.04 1.89 1.78 1z8rA2 ILE 53 HG12 -0.06 -0.11 -0.14 -0.04 1.49 1.14 1z8rA2 ILE 53 HG13 -0.07 0.04 -0.02 -0.04 1.21 1.12 1z8rA2 ILE 53 HG23 -0.04 0.02 -0.08 -0.04 0.93 0.80 1z8rA2 ILE 53 HD13 -0.08 0.01 -0.16 -0.04 0.88 0.61 1z8rA2 ALA 54 H 0.01 0.43 0.32 -0.55 8.40 8.61 1z8rA2 ALA 54 HA 0.02 0.17 0.76 -0.75 4.34 4.54 1z8rA2 ALA 54 HB3 0.07 0.02 -0.28 -0.04 1.41 1.18 1z8rA2 ARG 55 H -0.00 0.12 0.23 -0.55 8.46 8.25 1z8rA2 ARG 55 HA -0.00 0.19 0.73 -0.75 4.34 4.50 1z8rA2 ARG 55 HB2 -0.00 -0.14 0.18 -0.04 1.90 1.90 1z8rA2 ARG 55 HB3 -0.01 0.30 0.24 -0.04 1.80 2.29 1z8rA2 ARG 55 HG2 -0.00 0.05 0.11 -0.04 1.67 1.79 1z8rA2 ARG 55 HG3 0.00 -0.03 0.06 -0.04 1.67 1.67 1z8rA2 ARG 55 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 1z8rA2 ARG 55 HD3 -0.01 0.04 0.09 -0.04 3.22 3.30 1z8rA2 CYS 56 H -0.02 0.15 -0.79 -0.55 8.50 7.29 1z8rA2 CYS 56 HA -0.09 0.21 0.72 -0.75 4.58 4.66 1z8rA2 CYS 56 HB2 -0.27 -0.16 0.09 -0.04 2.97 2.59 1z8rA2 CYS 56 HB3 -0.30 0.14 -0.01 -0.04 2.97 2.75 1z8rA2 GLN 57 H -0.07 0.13 0.09 -0.55 8.47 8.07 1z8rA2 GLN 57 HA 0.01 0.27 0.84 -0.75 4.36 4.72 1z8rA2 GLN 57 HB2 -0.02 -0.00 0.00 -0.04 2.15 2.10 1z8rA2 GLN 57 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1z8rA2 GLN 57 HG2 0.01 -0.02 0.06 -0.04 2.40 2.40 1z8rA2 GLN 57 HG3 0.01 0.07 0.04 -0.04 2.39 2.47 1z8rA2 GLN 57 HE21 0.00 0.06 -0.16 -0.04 6.97 6.83 1z8rA2 GLN 57 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1z8rA2 CYS 58 H -0.00 0.00 -0.20 -0.55 8.50 7.75 1z8rA2 CYS 58 HA 0.05 0.08 0.47 -0.75 4.58 4.43 1z8rA2 CYS 58 HB2 0.16 0.01 0.12 -0.04 2.97 3.21 1z8rA2 CYS 58 HB3 0.09 -0.02 0.10 -0.04 2.97 3.10 1z8rA2 THR 59 H 0.07 0.13 0.18 -0.55 8.28 8.10 1z8rA2 THR 59 HA 0.18 0.25 0.78 -0.75 4.39 4.85 1z8rA2 THR 59 HB 0.05 -0.04 0.11 -0.04 4.32 4.39 1z8rA2 THR 59 HG23 0.10 -0.02 0.21 -0.04 1.22 1.46 1z8rA2 THR 60 H 0.10 0.05 -0.25 -0.55 8.28 7.62 1z8rA2 THR 60 HA -0.29 0.19 0.95 -0.75 4.39 4.49 1z8rA2 THR 60 HB -0.11 0.05 -0.10 -0.04 4.32 4.12 1z8rA2 THR 60 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.96 1z8rA2 GLY 61 H -0.59 0.75 0.24 -0.55 8.43 8.28 1z8rA2 GLY 61 HA2 0.01 -0.01 0.70 -0.51 4.01 4.19 1z8rA2 GLY 61 HA3 0.31 0.02 0.13 -0.51 4.01 3.96 1z8rA2 VAL 62 H -0.04 0.38 0.32 -0.55 8.24 8.34 1z8rA2 VAL 62 HA -0.14 0.20 1.02 -0.75 4.13 4.46 1z8rA2 VAL 62 HB -0.17 -0.08 -0.12 -0.04 2.12 1.70 1z8rA2 VAL 62 HG13 -0.31 -0.03 0.03 -0.04 0.97 0.62 1z8rA2 VAL 62 HG23 -0.39 0.05 -0.43 -0.04 0.95 0.14 1z8rA2 TYR 63 H -0.25 0.66 0.30 -0.55 8.29 8.45 1z8rA2 TYR 63 HA -0.12 0.14 0.94 -0.75 4.56 4.77 1z8rA2 TYR 63 HB2 0.31 -0.05 -0.03 -0.04 3.06 3.25 1z8rA2 TYR 63 HB3 0.30 0.02 -0.12 -0.04 2.98 3.13 1z8rA2 TYR 63 HD2 0.27 0.10 -0.47 -0.04 7.15 7.01 1z8rA2 TYR 63 HE2 0.09 -0.05 -0.20 -0.04 6.85 6.65 1z8rA2 PHE 64 H 0.40 0.11 0.07 -0.55 8.34 8.36 1z8rA2 PHE 64 HA 0.28 0.16 0.63 -0.75 4.62 4.94 1z8rA2 PHE 64 HB2 0.19 0.07 0.04 -0.04 3.15 3.41 1z8rA2 PHE 64 HB3 0.17 -0.26 0.01 -0.04 3.06 2.93 1z8rA2 PHE 64 HD2 0.14 -0.10 -0.38 -0.04 7.28 6.89 1z8rA2 PHE 64 HE2 0.08 0.04 -0.05 -0.04 7.38 7.41 1z8rA2 PHE 64 HZ 0.11 0.04 -0.04 -0.04 7.32 7.38 1z8rA2 CYS 65 H -0.15 0.49 0.21 -0.55 8.50 8.50 1z8rA2 CYS 65 HA 0.33 0.11 0.82 -0.75 4.58 5.08 1z8rA2 CYS 65 HB2 -0.08 0.19 0.04 -0.04 2.97 3.07 1z8rA2 CYS 65 HB3 -0.05 -0.21 0.03 -0.04 2.97 2.70 1z8rA2 ALA 66 H 0.17 0.07 0.09 -0.55 8.40 8.18 1z8rA2 ALA 66 HA 0.31 0.32 0.74 -0.75 4.34 4.96 1z8rA2 ALA 66 HB3 0.14 -0.01 0.04 -0.04 1.41 1.54 1z8rA2 SER 67 H 0.07 -0.01 0.09 -0.55 8.46 8.07 1z8rA2 SER 67 HA 0.05 0.18 0.46 -0.75 4.49 4.43 1z8rA2 SER 67 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 1z8rA2 SER 67 HB3 0.02 0.09 0.03 -0.04 3.93 4.03 1z8rA2 LYS 68 H 0.01 -0.14 -0.32 -0.55 8.42 7.42 1z8rA2 LYS 68 HA 0.02 0.24 0.65 -0.75 4.32 4.48 1z8rA2 LYS 68 HB2 -0.14 -0.11 -0.01 -0.04 1.87 1.57 1z8rA2 LYS 68 HB3 0.05 0.03 -0.10 -0.04 1.79 1.73 1z8rA2 LYS 68 HG2 -0.06 -0.04 -0.13 -0.04 1.46 1.19 1z8rA2 LYS 68 HG3 -0.09 0.01 -0.07 -0.04 1.46 1.27 1z8rA2 LYS 68 HD2 0.07 0.06 0.05 -0.04 1.69 1.83 1z8rA2 LYS 68 HD3 0.07 0.02 -0.04 -0.04 1.68 1.68 1z8rA2 LYS 68 HE2 0.40 -0.02 -0.05 -0.04 2.99 3.28 1z8rA2 LYS 68 HE3 0.18 0.01 -0.04 -0.04 2.99 3.09 1z8rA2 SER 69 H 0.05 -0.09 -0.58 -0.55 8.46 7.29 1z8rA2 SER 69 HA 0.09 0.18 0.34 -0.75 4.49 4.34 1z8rA2 SER 69 HB2 0.08 0.05 -0.21 -0.04 3.95 3.83 1z8rA2 SER 69 HB3 0.03 0.16 0.00 -0.04 3.93 4.08 1z8rA2 LYS 70 H -0.09 -0.08 -0.42 -0.55 8.42 7.28 1z8rA2 LYS 70 HA -0.17 0.21 0.78 -0.75 4.32 4.38 1z8rA2 LYS 70 HB2 0.09 -0.05 -0.18 -0.04 1.87 1.68 1z8rA2 LYS 70 HB3 -0.02 -0.04 0.07 -0.04 1.79 1.76 1z8rA2 LYS 70 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1z8rA2 LYS 70 HG3 -0.01 0.16 -0.72 -0.04 1.46 0.84 1z8rA2 LYS 70 HD2 0.03 0.08 -0.02 -0.04 1.69 1.74 1z8rA2 LYS 70 HD3 0.10 -0.15 -0.10 -0.04 1.68 1.48 1z8rA2 LYS 70 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1z8rA2 LYS 70 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1z8rA2 HIS 71 H -0.03 0.17 0.10 -0.55 8.41 8.11 1z8rA2 HIS 71 HA -0.18 0.15 0.65 -0.75 4.63 4.50 1z8rA2 HIS 71 HB2 -0.10 -0.01 0.11 -0.04 3.26 3.23 1z8rA2 HIS 71 HB3 -0.10 -0.00 -0.09 -0.04 3.20 2.97 1z8rA2 HIS 71 HD2 -0.18 -0.04 -0.22 -0.04 6.97 6.49 1z8rA2 HIS 71 HE1 0.02 0.01 -0.09 -0.04 7.75 7.64 1z8rA2 TYR 72 H -0.22 0.66 0.27 -0.55 8.29 8.45 1z8rA2 TYR 72 HA -0.22 0.24 0.89 -0.75 4.56 4.72 1z8rA2 TYR 72 HB2 -0.78 0.01 0.05 -0.04 3.06 2.29 1z8rA2 TYR 72 HB3 -0.75 -0.02 -0.08 -0.04 2.98 2.08 1z8rA2 TYR 72 HD2 -0.10 -0.00 -0.31 -0.04 7.15 6.70 1z8rA2 TYR 72 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1z8rA2 PRO 73 HA -0.16 0.01 0.40 -0.51 4.44 4.18 1z8rA2 PRO 73 HB2 -0.14 0.02 0.01 -0.04 2.28 2.13 1z8rA2 PRO 73 HB3 -0.13 -0.02 -0.03 -0.04 2.02 1.79 1z8rA2 PRO 73 HG2 -0.18 0.04 0.06 -0.04 2.03 1.91 1z8rA2 PRO 73 HG3 -0.15 0.03 -0.01 -0.04 2.03 1.87 1z8rA2 PRO 73 HD2 -0.36 0.09 0.19 -0.04 3.68 3.56 1z8rA2 PRO 73 HD3 -0.28 0.33 0.23 -0.04 3.65 3.88 1z8rA2 VAL 74 H -0.16 0.85 0.43 -0.55 8.24 8.81 1z8rA2 VAL 74 HA -0.09 0.13 0.81 -0.75 4.13 4.23 1z8rA2 VAL 74 HB 0.21 -0.03 -0.05 -0.04 2.12 2.21 1z8rA2 VAL 74 HG13 0.09 0.00 -0.21 -0.04 0.97 0.81 1z8rA2 VAL 74 HG23 0.19 0.08 -0.36 -0.04 0.95 0.82 1z8rA2 SER 75 H -0.14 0.18 0.18 -0.55 8.46 8.14 1z8rA2 SER 75 HA -0.49 0.07 1.00 -0.75 4.49 4.32 1z8rA2 SER 75 HB2 -0.06 -0.00 0.10 -0.04 3.95 3.94 1z8rA2 SER 75 HB3 -0.09 0.09 0.14 -0.04 3.93 4.02 1z8rA2 PHE 76 H -0.20 0.47 0.30 -0.55 8.34 8.35 1z8rA2 PHE 76 HA 0.05 0.15 0.95 -0.75 4.62 5.02 1z8rA2 PHE 76 HB2 0.07 0.01 -0.15 -0.04 3.15 3.04 1z8rA2 PHE 76 HB3 0.09 -0.06 -0.45 -0.04 3.06 2.59 1z8rA2 PHE 76 HD2 0.15 0.01 -0.25 -0.04 7.28 7.14 1z8rA2 PHE 76 HE2 0.13 -0.04 -0.36 -0.04 7.38 7.06 1z8rA2 PHE 76 HZ 0.03 -0.13 -0.29 -0.04 7.32 6.89 1z8rA2 GLU 77 H 0.19 0.40 0.35 -0.55 8.60 9.00 1z8rA2 GLU 77 HA 0.11 0.20 0.96 -0.75 4.29 4.80 1z8rA2 GLU 77 HB2 0.06 0.00 0.16 -0.04 2.09 2.27 1z8rA2 GLU 77 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1z8rA2 GLU 77 HG2 0.07 0.01 -0.16 -0.04 2.34 2.22 1z8rA2 GLU 77 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 1z8rA2 GLY 78 H 0.02 0.14 0.08 -0.55 8.43 8.11 1z8rA2 GLY 78 HA2 -0.06 0.23 0.79 -0.51 4.01 4.46 1z8rA2 GLY 78 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.74 1z8rA2 PRO 79 HA -0.02 -0.04 0.42 -0.51 4.44 4.30 1z8rA2 PRO 79 HB2 -0.02 0.04 -0.19 -0.04 2.28 2.06 1z8rA2 PRO 79 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 1z8rA2 PRO 79 HG2 -0.03 0.23 0.10 -0.04 2.03 2.29 1z8rA2 PRO 79 HG3 -0.01 -0.07 0.01 -0.04 2.03 1.92 1z8rA2 PRO 79 HD2 -0.03 0.31 0.46 -0.04 3.68 4.39 1z8rA2 PRO 79 HD3 0.00 -0.11 -0.38 -0.04 3.65 3.12 1z8rA2 GLY 80 H -0.00 0.10 0.17 -0.55 8.43 8.14 1z8rA2 GLY 80 HA2 0.01 0.04 0.47 -0.51 4.01 4.03 1z8rA2 GLY 80 HA3 0.04 0.00 0.45 -0.51 4.01 4.00 1z8rA2 LEU 81 H 0.04 0.09 0.12 -0.55 8.37 8.07 1z8rA2 LEU 81 HA 0.05 0.26 0.72 -0.75 4.35 4.63 1z8rA2 LEU 81 HB2 0.09 -0.05 0.09 -0.04 1.64 1.74 1z8rA2 LEU 81 HB3 0.08 0.00 0.04 -0.04 1.64 1.72 1z8rA2 LEU 81 HG 0.30 -0.00 -0.11 -0.04 1.64 1.79 1z8rA2 LEU 81 HD13 0.09 0.07 -0.28 -0.04 0.93 0.77 1z8rA2 LEU 81 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.81 1z8rA2 VAL 82 H -0.03 1.02 0.37 -0.55 8.24 9.05 1z8rA2 VAL 82 HA -0.13 0.10 0.90 -0.75 4.13 4.24 1z8rA2 VAL 82 HB -0.06 0.02 0.01 -0.04 2.12 2.06 1z8rA2 VAL 82 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.63 1z8rA2 VAL 82 HG23 -0.04 0.05 -0.33 -0.04 0.95 0.59 1z8rA2 GLU 83 H -0.31 0.14 0.05 -0.55 8.60 7.94 1z8rA2 GLU 83 HA -0.41 0.11 0.61 -0.75 4.29 3.84 1z8rA2 GLU 83 HB2 -0.20 0.08 -0.14 -0.04 2.09 1.79 1z8rA2 GLU 83 HB3 -0.98 -0.03 -0.02 -0.04 1.99 0.92 1z8rA2 GLU 83 HG2 -0.25 -0.02 0.08 -0.04 2.34 2.11 1z8rA2 GLU 83 HG3 -0.15 -0.02 0.12 -0.04 2.34 2.25 1z8rA2 VAL 84 H -0.05 0.47 0.41 -0.55 8.24 8.52 1z8rA2 VAL 84 HA -0.05 -0.04 0.48 -0.75 4.13 3.76 1z8rA2 VAL 84 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 1z8rA2 VAL 84 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 1z8rA2 VAL 84 HG23 0.19 0.04 0.03 -0.04 0.95 1.17 1z8rA2 GLN 85 H -0.04 0.09 0.15 -0.55 8.47 8.12 1z8rA2 GLN 85 HA -0.01 0.02 0.43 -0.75 4.36 4.04 1z8rA2 GLN 85 HB2 -0.03 0.01 0.03 -0.04 2.15 2.12 1z8rA2 GLN 85 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 1z8rA2 GLN 85 HG2 -0.05 -0.02 0.09 -0.04 2.40 2.38 1z8rA2 GLN 85 HG3 -0.04 -0.02 -0.08 -0.04 2.39 2.20 1z8rA2 GLN 85 HE21 -0.05 -0.06 0.08 -0.04 6.97 6.90 1z8rA2 GLN 85 HE22 -0.04 -0.08 0.03 -0.04 7.69 7.55 1z8rA2 GLU 86 H -0.01 0.06 0.16 -0.55 8.60 8.26 1z8rA2 GLU 86 HA -0.01 0.50 0.57 -0.75 4.29 4.59 1z8rA2 GLU 86 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 1z8rA2 GLU 86 HB3 -0.02 -0.28 0.26 -0.04 1.99 1.92 1z8rA2 GLU 86 HG2 -0.01 -0.03 0.23 -0.04 2.34 2.49 1z8rA2 GLU 86 HG3 -0.01 0.03 0.08 -0.04 2.34 2.40 1z8rA2 SER 87 H -0.01 0.48 0.41 -0.55 8.46 8.79 1z8rA2 SER 87 HA -0.04 0.14 0.72 -0.75 4.49 4.55 1z8rA2 SER 87 HB2 -0.07 0.09 -0.01 -0.04 3.95 3.92 1z8rA2 SER 87 HB3 -0.09 -0.06 0.04 -0.04 3.93 3.78 1z8rA2 GLU 88 H -0.08 0.16 0.10 -0.55 8.60 8.24 1z8rA2 GLU 88 HA -0.10 0.03 0.41 -0.75 4.29 3.87 1z8rA2 GLU 88 HB2 -0.30 -0.02 -0.20 -0.04 2.09 1.53 1z8rA2 GLU 88 HB3 -0.85 -0.04 0.24 -0.04 1.99 1.31 1z8rA2 GLU 88 HG2 -0.57 0.03 -0.02 -0.04 2.34 1.74 1z8rA2 GLU 88 HG3 -0.15 -0.03 0.06 -0.04 2.34 2.19 1z8rA2 TYR 89 H -0.37 0.36 0.53 -0.55 8.29 8.25 1z8rA2 TYR 89 HA 0.06 0.08 0.42 -0.75 4.56 4.36 1z8rA2 TYR 89 HB2 0.19 -0.01 0.20 -0.04 3.06 3.40 1z8rA2 TYR 89 HB3 0.09 0.09 -0.02 -0.04 2.98 3.11 1z8rA2 TYR 89 HD2 0.06 0.03 -0.24 -0.04 7.15 6.96 1z8rA2 TYR 89 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.79 1z8rA2 TYR 90 H 0.03 0.58 0.25 -0.55 8.29 8.60 1z8rA2 TYR 90 HA -0.11 0.22 1.01 -0.75 4.56 4.93 1z8rA2 TYR 90 HB2 -0.15 -0.07 0.03 -0.04 3.06 2.83 1z8rA2 TYR 90 HB3 -0.12 0.01 0.10 -0.04 2.98 2.93 1z8rA2 TYR 90 HD2 -0.41 0.03 -0.02 -0.04 7.15 6.70 1z8rA2 TYR 90 HE2 -0.12 -0.04 -0.02 -0.04 6.85 6.63 1z8rA2 PRO 91 HA -0.07 -0.00 0.41 -0.51 4.44 4.27 1z8rA2 PRO 91 HB2 -0.17 0.05 -0.14 -0.04 2.28 1.98 1z8rA2 PRO 91 HB3 -0.09 0.01 0.04 -0.04 2.02 1.94 1z8rA2 PRO 91 HG2 -0.20 0.03 0.03 -0.04 2.03 1.85 1z8rA2 PRO 91 HG3 -0.10 0.05 0.00 -0.04 2.03 1.94 1z8rA2 PRO 91 HD2 -0.90 0.09 0.17 -0.04 3.68 3.00 1z8rA2 PRO 91 HD3 -0.27 0.24 0.21 -0.04 3.65 3.79 1z8rA2 LYS 92 H -0.04 0.04 0.14 -0.55 8.42 8.01 1z8rA2 LYS 92 HA 0.00 0.46 0.43 -0.75 4.32 4.45 1z8rA2 LYS 92 HB2 -0.00 -0.17 0.24 -0.04 1.87 1.89 1z8rA2 LYS 92 HB3 0.01 -0.03 0.22 -0.04 1.79 1.95 1z8rA2 LYS 92 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.36 1z8rA2 LYS 92 HG3 0.02 0.23 -0.21 -0.04 1.46 1.45 1z8rA2 LYS 92 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 1z8rA2 LYS 92 HD3 -0.00 -0.18 0.10 -0.04 1.68 1.56 1z8rA2 LYS 92 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 1z8rA2 LYS 92 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1z8rA2 ARG 93 H 0.04 0.38 0.39 -0.55 8.46 8.71 1z8rA2 ARG 93 HA 0.12 0.13 0.89 -0.75 4.34 4.73 1z8rA2 ARG 93 HB2 -0.14 0.21 -0.02 -0.04 1.90 1.92 1z8rA2 ARG 93 HB3 0.09 0.04 -0.02 -0.04 1.80 1.87 1z8rA2 ARG 93 HG2 -0.05 -0.01 -0.00 -0.04 1.67 1.57 1z8rA2 ARG 93 HG3 0.07 -0.12 0.11 -0.04 1.67 1.69 1z8rA2 ARG 93 HD2 0.01 -0.04 0.01 -0.04 3.22 3.17 1z8rA2 ARG 93 HD3 -0.03 0.11 -0.46 -0.04 3.22 2.79 1z8rA2 TYR 94 H 0.27 0.15 0.15 -0.55 8.29 8.30 1z8rA2 TYR 94 HA 0.03 0.09 0.76 -0.75 4.56 4.69 1z8rA2 TYR 94 HB2 0.04 -0.01 0.11 -0.04 3.06 3.16 1z8rA2 TYR 94 HB3 0.04 -0.01 -0.12 -0.04 2.98 2.86 1z8rA2 TYR 94 HD2 0.02 -0.04 -0.23 -0.04 7.15 6.86 1z8rA2 TYR 94 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 1z8rA2 GLN 95 H -0.00 0.41 0.17 -0.55 8.47 8.50 1z8rA2 GLN 95 HA 0.10 0.25 1.08 -0.75 4.36 5.04 1z8rA2 GLN 95 HB2 0.01 -0.01 0.11 -0.04 2.15 2.23 1z8rA2 GLN 95 HB3 0.04 0.10 0.02 -0.04 2.02 2.14 1z8rA2 GLN 95 HG2 0.11 0.09 -0.44 -0.04 2.40 2.12 1z8rA2 GLN 95 HG3 0.07 -0.06 -0.17 -0.04 2.39 2.18 1z8rA2 GLN 95 HE21 -0.12 -0.02 -0.11 -0.04 6.97 6.68 1z8rA2 GLN 95 HE22 -0.31 -0.03 -0.10 -0.04 7.69 7.21 1z8rA2 SER 96 H 0.11 0.44 0.18 -0.55 8.46 8.64 1z8rA2 SER 96 HA 0.09 0.26 0.87 -0.75 4.49 4.95 1z8rA2 SER 96 HB2 0.12 -0.06 -0.02 -0.04 3.95 3.95 1z8rA2 SER 96 HB3 0.14 -0.01 -0.11 -0.04 3.93 3.91 1z8rA2 HIS 97 H 0.12 0.51 0.33 -0.55 8.41 8.82 1z8rA2 HIS 97 HA 0.03 0.03 0.33 -0.75 4.63 4.27 1z8rA2 HIS 97 HB2 0.08 0.00 -0.43 -0.04 3.26 2.88 1z8rA2 HIS 97 HB3 0.07 -0.01 0.39 -0.04 3.20 3.60 1z8rA2 HIS 97 HD2 0.05 -0.05 -0.05 -0.04 6.97 6.88 1z8rA2 HIS 97 HE1 0.02 -0.02 -0.17 -0.04 7.75 7.53 1z8rA2 VAL 98 H -0.00 0.56 0.22 -0.55 8.24 8.46 1z8rA2 VAL 98 HA 0.01 0.22 1.12 -0.75 4.13 4.73 1z8rA2 VAL 98 HB 0.00 0.02 -0.25 -0.04 2.12 1.85 1z8rA2 VAL 98 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.85 1z8rA2 VAL 98 HG23 -0.05 -0.03 -0.18 -0.04 0.95 0.65 1z8rA2 LEU 99 H -0.03 0.82 0.40 -0.55 8.37 9.01 1z8rA2 LEU 99 HA -0.06 0.38 1.15 -0.75 4.35 5.07 1z8rA2 LEU 99 HB2 -0.21 -0.12 0.05 -0.04 1.64 1.33 1z8rA2 LEU 99 HB3 -0.31 0.03 -0.10 -0.04 1.64 1.22 1z8rA2 LEU 99 HG -0.11 0.01 -0.20 -0.04 1.64 1.30 1z8rA2 LEU 99 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1z8rA2 LEU 99 HD23 -0.22 -0.02 -0.27 -0.04 0.89 0.33 1z8rA2 LEU 100 H 0.02 0.38 0.34 -0.55 8.37 8.57 1z8rA2 LEU 100 HA -0.04 0.69 1.20 -0.75 4.35 5.45 1z8rA2 LEU 100 HB2 -0.00 0.02 0.06 -0.04 1.64 1.67 1z8rA2 LEU 100 HB3 0.00 -0.07 -0.11 -0.04 1.64 1.42 1z8rA2 LEU 100 HG -0.08 0.03 -0.32 -0.04 1.64 1.23 1z8rA2 LEU 100 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 1z8rA2 LEU 100 HD23 -0.11 -0.01 -0.45 -0.04 0.89 0.28 1z8rA2 ALA 101 H 0.04 0.36 0.33 -0.55 8.40 8.59 1z8rA2 ALA 101 HA 0.19 0.26 1.01 -0.75 4.34 5.05 1z8rA2 ALA 101 HB3 0.38 0.04 -0.17 -0.04 1.41 1.62 1z8rA2 THR 102 H 0.08 0.27 0.17 -0.55 8.28 8.25 1z8rA2 THR 102 HA 0.04 0.17 0.95 -0.75 4.39 4.80 1z8rA2 THR 102 HB 0.03 -0.09 0.04 -0.04 4.32 4.27 1z8rA2 THR 102 HG23 0.05 0.01 0.16 -0.04 1.22 1.40 1z8rA2 GLY 103 H 0.08 0.25 0.13 -0.55 8.43 8.35 1z8rA2 GLY 103 HA2 0.20 0.15 0.56 -0.51 4.01 4.42 1z8rA2 GLY 103 HA3 0.20 -0.11 0.32 -0.51 4.01 3.91 1z8rA2 PHE 104 H 0.19 -0.09 0.09 -0.55 8.34 7.98 1z8rA2 PHE 104 HA 0.03 0.18 0.60 -0.75 4.62 4.68 1z8rA2 PHE 104 HB2 0.08 0.04 -0.30 -0.04 3.15 2.92 1z8rA2 PHE 104 HB3 0.05 -0.02 -0.02 -0.04 3.06 3.03 1z8rA2 PHE 104 HD2 0.03 0.08 0.06 -0.04 7.28 7.41 1z8rA2 PHE 104 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1z8rA2 PHE 104 HZ 0.01 -0.02 0.01 -0.04 7.32 7.29 1z8rA2 SER 105 H 0.15 0.01 0.03 -0.55 8.46 8.10 1z8rA2 SER 105 HA -0.03 0.17 0.51 -0.75 4.49 4.39 1z8rA2 SER 105 HB2 -0.11 0.21 0.09 -0.04 3.95 4.10 1z8rA2 SER 105 HB3 0.05 -0.06 0.00 -0.04 3.93 3.89 1z8rA2 GLU 106 H -0.00 0.17 0.01 -0.55 8.60 8.23 1z8rA2 GLU 106 HA 0.00 0.19 0.97 -0.75 4.29 4.70 1z8rA2 GLU 106 HB2 -0.00 -0.16 0.02 -0.04 2.09 1.91 1z8rA2 GLU 106 HB3 -0.05 0.19 0.09 -0.04 1.99 2.19 1z8rA2 GLU 106 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.24 1z8rA2 GLU 106 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1z8rA2 PRO 107 HA -0.03 0.09 0.38 -0.51 4.44 4.37 1z8rA2 PRO 107 HB2 -0.01 -0.09 0.12 -0.04 2.28 2.26 1z8rA2 PRO 107 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1z8rA2 PRO 107 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 1z8rA2 PRO 107 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1z8rA2 PRO 107 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 1z8rA2 PRO 107 HD3 -0.00 0.23 -0.23 -0.04 3.65 3.60 1z8rA2 GLY 108 H -0.01 0.02 -0.06 -0.55 8.43 7.83 1z8rA2 GLY 108 HA2 -0.04 0.22 0.69 -0.51 4.01 4.37 1z8rA2 GLY 108 HA3 -0.02 -0.04 0.28 -0.51 4.01 3.73 1z8rA2 ASP 109 H -0.04 0.18 -0.03 -0.55 8.40 7.96 1z8rA2 ASP 109 HA -0.03 0.03 0.56 -0.75 4.63 4.44 1z8rA2 ASP 109 HB2 -0.12 0.09 -0.33 -0.04 2.71 2.31 1z8rA2 ASP 109 HB3 -0.11 0.02 0.09 -0.04 2.70 2.65 1z8rA2 ALA 110 H 0.04 0.08 -0.04 -0.55 8.40 7.93 1z8rA2 ALA 110 HA -0.01 0.26 0.88 -0.75 4.34 4.71 1z8rA2 ALA 110 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1z8rA2 GLY 111 H 0.06 0.13 -0.27 -0.55 8.43 7.80 1z8rA2 GLY 111 HA2 0.16 0.19 0.54 -0.51 4.01 4.38 1z8rA2 GLY 111 HA3 0.27 0.10 0.27 -0.51 4.01 4.14 1z8rA2 GLY 112 H 0.14 0.05 -0.03 -0.55 8.43 8.05 1z8rA2 GLY 112 HA2 -0.08 0.17 0.46 -0.51 4.01 4.04 1z8rA2 GLY 112 HA3 -0.16 0.08 0.43 -0.51 4.01 3.86 1z8rA2 ILE 113 H 0.03 0.22 0.16 -0.55 8.25 8.11 1z8rA2 ILE 113 HA -0.05 0.09 1.15 -0.75 4.18 4.61 1z8rA2 ILE 113 HB -0.04 0.13 0.03 -0.04 1.89 1.97 1z8rA2 ILE 113 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 1z8rA2 ILE 113 HG13 0.04 -0.03 -0.14 -0.04 1.21 1.05 1z8rA2 ILE 113 HG23 -0.00 0.02 -0.31 -0.04 0.93 0.60 1z8rA2 ILE 113 HD13 0.02 0.01 -0.09 -0.04 0.88 0.77 1z8rA2 LEU 114 H -0.29 0.72 0.19 -0.55 8.37 8.43 1z8rA2 LEU 114 HA -0.33 0.13 0.76 -0.75 4.35 4.15 1z8rA2 LEU 114 HB2 -1.68 0.01 -0.13 -0.04 1.64 -0.20 1z8rA2 LEU 114 HB3 -0.48 -0.15 0.05 -0.04 1.64 1.03 1z8rA2 LEU 114 HG -0.12 -0.09 -0.40 -0.04 1.64 0.99 1z8rA2 LEU 114 HD13 0.22 0.07 -0.40 -0.04 0.93 0.77 1z8rA2 LEU 114 HD23 -0.59 0.01 -0.24 -0.04 0.89 0.03 1z8rA2 ARG 115 H -0.10 0.48 0.37 -0.55 8.46 8.66 1z8rA2 ARG 115 HA -0.01 0.01 1.25 -0.75 4.34 4.83 1z8rA2 ARG 115 HB2 0.05 -0.02 0.08 -0.04 1.90 1.96 1z8rA2 ARG 115 HB3 0.03 0.20 0.09 -0.04 1.80 2.08 1z8rA2 ARG 115 HG2 0.00 -0.08 -0.19 -0.04 1.67 1.37 1z8rA2 ARG 115 HG3 0.04 0.02 -0.26 -0.04 1.67 1.43 1z8rA2 ARG 115 HD2 0.06 0.07 -0.10 -0.04 3.22 3.21 1z8rA2 ARG 115 HD3 0.03 -0.08 -0.12 -0.04 3.22 3.02 1z8rA2 CYS 116 H 0.02 0.68 0.34 -0.55 8.50 8.99 1z8rA2 CYS 116 HA -0.02 0.08 1.04 -0.75 4.58 4.92 1z8rA2 CYS 116 HB2 0.02 0.03 0.26 -0.04 2.97 3.24 1z8rA2 CYS 116 HB3 0.12 0.07 -0.00 -0.04 2.97 3.11 1z8rA2 GLU 117 H -0.16 0.19 0.17 -0.55 8.60 8.26 1z8rA2 GLU 117 HA -0.10 0.13 0.35 -0.75 4.29 3.91 1z8rA2 GLU 117 HB2 -0.20 0.06 0.08 -0.04 2.09 1.98 1z8rA2 GLU 117 HB3 -0.17 0.02 0.11 -0.04 1.99 1.91 1z8rA2 GLU 117 HG2 -0.46 -0.06 0.11 -0.04 2.34 1.89 1z8rA2 GLU 117 HG3 -1.18 0.03 -0.16 -0.04 2.34 0.98 1z8rA2 HIS 118 H -0.18 -0.12 -0.57 -0.55 8.41 6.99 1z8rA2 HIS 118 HA 0.00 0.20 0.69 -0.75 4.63 4.77 1z8rA2 HIS 118 HB2 0.01 -0.06 -0.05 -0.04 3.26 3.12 1z8rA2 HIS 118 HB3 0.00 0.07 -0.00 -0.04 3.20 3.23 1z8rA2 HIS 118 HD2 0.00 0.08 -0.11 -0.04 6.97 6.89 1z8rA2 HIS 118 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 1z8rA2 GLY 119 H 0.06 -0.01 -0.09 -0.55 8.43 7.85 1z8rA2 GLY 119 HA2 0.02 0.13 0.28 -0.51 4.01 3.93 1z8rA2 GLY 119 HA3 0.03 0.05 0.46 -0.51 4.01 4.05 1z8rA2 VAL 120 H 0.00 0.15 0.50 -0.55 8.24 8.35 1z8rA2 VAL 120 HA -0.01 0.17 1.06 -0.75 4.13 4.59 1z8rA2 VAL 120 HB -0.03 -0.09 -0.06 -0.04 2.12 1.90 1z8rA2 VAL 120 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.75 1z8rA2 VAL 120 HG23 -0.02 -0.01 -0.34 -0.04 0.95 0.54 1z8rA2 ILE 121 H -0.05 0.93 0.47 -0.55 8.25 9.05 1z8rA2 ILE 121 HA -0.02 0.19 0.93 -0.75 4.18 4.52 1z8rA2 ILE 121 HB -0.12 0.03 0.02 -0.04 1.89 1.78 1z8rA2 ILE 121 HG12 0.07 0.04 -0.20 -0.04 1.49 1.35 1z8rA2 ILE 121 HG13 0.03 0.06 -0.16 -0.04 1.21 1.10 1z8rA2 ILE 121 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.60 1z8rA2 ILE 121 HD13 0.05 0.04 -0.27 -0.04 0.88 0.66 1z8rA2 GLY 122 H -0.13 0.34 0.30 -0.55 8.43 8.39 1z8rA2 GLY 122 HA2 -0.02 0.11 0.62 -0.51 4.01 4.22 1z8rA2 GLY 122 HA3 -0.02 0.08 0.13 -0.51 4.01 3.68 1z8rA2 LEU 123 H 0.06 0.60 0.32 -0.55 8.37 8.81 1z8rA2 LEU 123 HA 0.01 0.09 1.15 -0.75 4.35 4.85 1z8rA2 LEU 123 HB2 0.05 0.10 0.16 -0.04 1.64 1.92 1z8rA2 LEU 123 HB3 0.02 0.00 0.04 -0.04 1.64 1.66 1z8rA2 LEU 123 HG 0.07 -0.04 0.05 -0.04 1.64 1.68 1z8rA2 LEU 123 HD13 0.05 0.02 -0.09 -0.04 0.93 0.87 1z8rA2 LEU 123 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 1z8rA2 VAL 124 H 0.14 0.63 0.35 -0.55 8.24 8.82 1z8rA2 VAL 124 HA 0.35 -0.02 0.45 -0.75 4.13 4.16 1z8rA2 VAL 124 HB 0.03 0.08 -0.02 -0.04 2.12 2.17 1z8rA2 VAL 124 HG13 0.24 -0.03 -0.04 -0.04 0.97 1.10 1z8rA2 VAL 124 HG23 0.05 0.08 0.19 -0.04 0.95 1.22 1z8rA2 THR 125 H -0.09 0.49 0.45 -0.55 8.28 8.58 1z8rA2 THR 125 HA -0.07 0.17 0.90 -0.75 4.39 4.63 1z8rA2 THR 125 HB -0.08 -0.03 -0.28 -0.04 4.32 3.89 1z8rA2 THR 125 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.93 1z8rA2 MET 126 H -0.17 0.13 0.12 -0.55 8.47 8.01 1z8rA2 MET 126 HA -0.15 0.23 0.92 -0.75 4.52 4.76 1z8rA2 MET 126 HB2 -0.10 -0.00 -0.13 -0.04 2.15 1.87 1z8rA2 MET 126 HB3 -0.10 -0.04 -0.07 -0.04 2.03 1.77 1z8rA2 MET 126 HG2 -0.05 -0.10 0.04 -0.04 2.63 2.48 1z8rA2 MET 126 HG3 -0.09 -0.10 0.19 -0.04 2.56 2.51 1z8rA2 MET 126 HE3 -0.06 -0.01 0.13 -0.04 2.10 2.11 1z8rA2 GLY 127 H -0.13 0.25 0.20 -0.55 8.43 8.20 1z8rA2 GLY 127 HA2 -0.18 0.06 0.95 -0.51 4.01 4.33 1z8rA2 GLY 127 HA3 -0.15 0.12 0.34 -0.51 4.01 3.80 1z8rA2 GLY 128 H -0.10 0.37 0.21 -0.55 8.43 8.35 1z8rA2 GLY 128 HA2 -0.06 0.28 0.92 -0.51 4.01 4.64 1z8rA2 GLY 128 HA3 -0.06 -0.09 0.38 -0.51 4.01 3.72 1z8rA2 GLU 129 H -0.04 0.14 0.15 -0.55 8.60 8.30 1z8rA2 GLU 129 HA -0.04 0.19 0.48 -0.75 4.29 4.17 1z8rA2 GLU 129 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.02 1z8rA2 GLU 129 HB3 -0.04 0.05 0.10 -0.04 1.99 2.06 1z8rA2 GLU 129 HG2 -0.03 -0.08 0.09 -0.04 2.34 2.27 1z8rA2 GLU 129 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1z8rA2 GLY 130 H -0.04 -0.11 -0.25 -0.55 8.43 7.48 1z8rA2 GLY 130 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1z8rA2 GLY 130 HA3 -0.02 0.11 0.22 -0.51 4.01 3.81 1z8rA2 VAL 131 H -0.06 0.09 0.02 -0.55 8.24 7.75 1z8rA2 VAL 131 HA -0.02 0.34 0.91 -0.75 4.13 4.61 1z8rA2 VAL 131 HB -0.06 -0.01 -0.15 -0.04 2.12 1.86 1z8rA2 VAL 131 HG13 -0.00 -0.02 -0.31 -0.04 0.97 0.60 1z8rA2 VAL 131 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.62 1z8rA2 VAL 132 H -0.06 0.39 0.28 -0.55 8.24 8.31 1z8rA2 VAL 132 HA -0.35 0.18 1.02 -0.75 4.13 4.22 1z8rA2 VAL 132 HB -0.15 -0.05 0.09 -0.04 2.12 1.98 1z8rA2 VAL 132 HG13 -0.91 0.01 -0.12 -0.04 0.97 -0.09 1z8rA2 VAL 132 HG23 -0.31 -0.01 -0.08 -0.04 0.95 0.51 1z8rA2 GLY 133 H -0.42 0.36 0.34 -0.55 8.43 8.17 1z8rA2 GLY 133 HA2 -0.22 0.34 0.98 -0.51 4.01 4.60 1z8rA2 GLY 133 HA3 -0.23 0.04 0.42 -0.51 4.01 3.73 1z8rA2 PHE 134 H -0.10 0.89 0.42 -0.55 8.34 9.00 1z8rA2 PHE 134 HA -0.07 0.15 1.10 -0.75 4.62 5.05 1z8rA2 PHE 134 HB2 -0.20 0.02 -0.04 -0.04 3.15 2.90 1z8rA2 PHE 134 HB3 -0.09 -0.06 -0.20 -0.04 3.06 2.66 1z8rA2 PHE 134 HD2 -0.08 0.10 -0.48 -0.04 7.28 6.77 1z8rA2 PHE 134 HE2 0.05 -0.01 -0.20 -0.04 7.38 7.17 1z8rA2 PHE 134 HZ -0.04 -0.01 -0.15 -0.04 7.32 7.08 1z8rA2 ALA 135 H 0.15 0.84 0.31 -0.55 8.40 9.16 1z8rA2 ALA 135 HA 0.07 0.25 0.87 -0.75 4.34 4.77 1z8rA2 ALA 135 HB3 0.07 0.03 0.07 -0.04 1.41 1.55 1z8rA2 ASP 136 H 0.08 0.52 0.32 -0.55 8.40 8.77 1z8rA2 ASP 136 HA 0.01 0.11 0.46 -0.75 4.63 4.45 1z8rA2 ASP 136 HB2 0.00 0.07 0.03 -0.04 2.71 2.78 1z8rA2 ASP 136 HB3 0.24 -0.04 0.04 -0.04 2.70 2.90 1z8rA2 VAL 137 H 0.00 0.99 0.49 -0.55 8.24 9.17 1z8rA2 VAL 137 HA -0.04 0.17 0.68 -0.75 4.13 4.18 1z8rA2 VAL 137 HB -0.04 0.07 -0.11 -0.04 2.12 2.00 1z8rA2 VAL 137 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 1z8rA2 VAL 137 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 1z8rA2 ARG 138 H 0.04 0.14 -0.14 -0.55 8.46 7.95 1z8rA2 ARG 138 HA -0.00 0.11 0.44 -0.75 4.34 4.14 1z8rA2 ARG 138 HB2 0.09 -0.01 0.02 -0.04 1.90 1.96 1z8rA2 ARG 138 HB3 0.05 0.02 0.10 -0.04 1.80 1.94 1z8rA2 ARG 138 HG2 0.00 0.01 0.08 -0.04 1.67 1.73 1z8rA2 ARG 138 HG3 0.01 -0.02 0.09 -0.04 1.67 1.71 1z8rA2 ARG 138 HD2 0.01 -0.09 0.10 -0.04 3.22 3.20 1z8rA2 ARG 138 HD3 0.01 0.13 0.17 -0.04 3.22 3.48 1z8rA2 ASP 139 H 0.00 0.15 -0.70 -0.55 8.40 7.30 1z8rA2 ASP 139 HA -0.04 0.18 0.66 -0.75 4.63 4.67 1z8rA2 ASP 139 HB2 -0.23 -0.01 0.09 -0.04 2.71 2.51 1z8rA2 ASP 139 HB3 -0.59 -0.01 -0.03 -0.04 2.70 2.04 1z8rA2 LEU 140 H -0.12 0.32 -0.53 -0.55 8.37 7.50 1z8rA2 LEU 140 HA 0.15 0.07 0.41 -0.75 4.35 4.22 1z8rA2 LEU 140 HB2 -0.71 0.00 0.08 -0.04 1.64 0.97 1z8rA2 LEU 140 HB3 -0.79 0.12 -0.18 -0.04 1.64 0.75 1z8rA2 LEU 140 HG -1.41 -0.02 -0.19 -0.04 1.64 -0.02 1z8rA2 LEU 140 HD13 -0.25 0.06 -0.18 -0.04 0.93 0.53 1z8rA2 LEU 140 HD23 -0.68 0.01 -0.08 -0.04 0.89 0.10 1z8rA2 LEU 141 H 0.01 0.18 -0.09 -0.55 8.37 7.93 1z8rA2 LEU 141 HA -0.13 0.14 0.37 -0.75 4.35 3.97 1z8rA2 LEU 141 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 1z8rA2 LEU 141 HB3 0.02 -0.00 -0.10 -0.04 1.64 1.52 1z8rA2 LEU 141 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 1z8rA2 LEU 141 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.83 1z8rA2 LEU 141 HD23 -0.03 0.07 -0.12 -0.04 0.89 0.77 1z8rA2 TRP 142 H 0.30 0.00 -0.51 -0.55 7.97 7.22 1z8rA2 TRP 142 HA -0.00 0.03 0.29 -0.75 4.62 4.18 1z8rA2 TRP 142 HB2 0.03 0.04 0.02 -0.04 3.23 3.28 1z8rA2 TRP 142 HB3 -0.05 -0.02 0.03 -0.04 3.23 3.15 1z8rA2 TRP 142 HD1 -0.23 -0.14 -0.11 -0.04 7.22 6.70 1z8rA2 TRP 142 HE1 -0.65 0.01 0.02 -0.04 10.20 9.54 1z8rA2 TRP 142 HE3 0.18 0.01 -0.02 -0.04 7.59 7.72 1z8rA2 TRP 142 HZ2 -0.18 -0.06 -0.05 -0.04 7.44 7.11 1z8rA2 TRP 142 HZ3 -0.27 0.02 -0.03 -0.04 7.13 6.81 1z8rA2 TRP 142 HH2 -0.18 -0.02 -0.12 -0.04 7.19 6.83 1z8rA2 LEU 143 H 0.04 0.25 0.50 -0.55 8.37 8.62 1z8rA2 LEU 143 HA 0.15 0.08 0.63 -0.75 4.35 4.46 1z8rA2 LEU 143 HB2 -0.10 -0.02 -0.01 -0.04 1.64 1.47 1z8rA2 LEU 143 HB3 -0.05 0.06 -0.03 -0.04 1.64 1.58 1z8rA2 LEU 143 HG -0.34 0.20 -0.21 -0.04 1.64 1.25 1z8rA2 LEU 143 HD13 -0.42 -0.01 -0.49 -0.04 0.93 -0.03 1z8rA2 LEU 143 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.62 1z8rA2 GLU 144 H -0.02 0.28 0.23 -0.55 8.60 8.54 1z8rA2 GLU 144 HA -0.03 0.15 0.68 -0.75 4.29 4.34 1z8rA2 GLU 144 HB2 -0.06 -0.06 -0.19 -0.04 2.09 1.74 1z8rA2 GLU 144 HB3 -0.04 0.14 0.14 -0.04 1.99 2.19 1z8rA2 GLU 144 HG2 -0.06 0.02 0.07 -0.04 2.34 2.33 1z8rA2 GLU 144 HG3 -0.04 -0.10 0.18 -0.04 2.34 2.33 1z8rA2 ASP 145 H -0.02 0.10 0.16 -0.55 8.40 8.09 1z8rA2 ASP 145 HA 0.00 0.07 0.59 -0.75 4.63 4.54 1z8rA2 ASP 145 HB2 -0.00 0.09 0.08 -0.04 2.71 2.84 1z8rA2 ASP 145 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 1z8rA2 ASP 146 H 0.00 0.08 0.18 -0.55 8.40 8.11 1z8rA2 ASP 146 HA -0.00 0.15 0.62 -0.75 4.63 4.65 1z8rA2 ASP 146 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 1z8rA2 ASP 146 HB3 -0.00 0.07 0.05 -0.04 2.70 2.79 1z8rA2 ALA 147 H -0.00 -0.01 0.26 -0.55 8.40 8.10 1z8rA2 ALA 147 HA 0.00 0.13 0.76 -0.75 4.34 4.48 1z8rA2 ALA 147 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1z8rA2 MET 148 H 0.00 0.10 0.14 -0.55 8.47 8.17 1z8rA2 MET 148 HA -0.01 0.09 0.35 -0.75 4.52 4.20 1z8rA2 MET 148 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 1z8rA2 MET 148 HB3 -0.00 -0.05 0.18 -0.04 2.03 2.12 1z8rA2 MET 148 HG2 0.00 0.01 0.06 -0.04 2.63 2.66 1z8rA2 MET 148 HG3 -0.00 0.02 0.03 -0.04 2.56 2.57 1z8rA2 MET 148 HE3 0.00 0.00 0.02 -0.04 2.10 2.09 1z8rA2 GLU 149 H -0.02 0.14 0.16 -0.55 8.60 8.33 1z8rA2 GLU 149 HA -0.13 0.14 0.89 -0.75 4.29 4.44 1z8rA2 GLU 149 HB2 -0.05 0.06 0.00 -0.04 2.09 2.06 1z8rA2 GLU 149 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1z8rA2 GLU 149 HG2 -0.06 0.14 -0.05 -0.04 2.34 2.32 1z8rA2 GLU 149 HG3 -0.09 -0.09 0.05 -0.04 2.34 2.18 1z8rA2 GLN 150 H -0.10 0.16 0.03 -0.55 8.47 8.01 1z8rA2 GLN 150 HA 0.02 0.28 0.72 -0.75 4.36 4.63 1z8rA2 GLN 150 HB2 0.16 -0.02 -0.05 -0.04 2.15 2.19 1z8rA2 GLN 150 HB3 0.10 0.02 0.03 -0.04 2.02 2.13 1z8rA2 GLN 150 HG2 0.04 0.07 -0.02 -0.04 2.40 2.45 1z8rA2 GLN 150 HG3 0.08 0.01 -0.20 -0.04 2.39 2.24 1z8rA2 GLN 150 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1z8rA2 GLN 150 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68