============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 2 1.000 2.346 -5.895 1.801 -99.200 -91.000 TRP 6 1.040 8.523 -3.328 5.460 -99.200 -91.000 TRP6 6 1.020 9.734 -4.417 3.759 -99.200 -91.000 PHE 22 1.000 0.454 -9.594 0.988 -99.200 -91.000 PHE 30 1.000 -1.760 14.553 14.099 -99.200 -91.000 PHE 37 1.000 -3.726 -5.158 1.401 -99.200 -91.000 PHE 43 1.000 -9.207 -4.860 -0.366 -99.200 -91.000 TYR 45 0.840 -12.601 -0.101 5.499 -99.200 -91.000 TRP 57 1.040 -1.668 -6.151 -2.651 -99.200 -91.000 TRP6 57 1.020 -0.893 -4.291 -3.869 -99.200 -91.000 PHE 68 1.000 -6.051 -1.611 -3.709 -99.200 -91.000 TYR 92 0.840 1.011 6.040 -2.458 -99.200 -91.000 TYR 94 0.840 -6.428 9.787 -8.192 -99.200 -91.000 PHE 103 1.000 7.949 5.145 2.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sa8A10 ALA 1 HA 0.16 -0.08 0.17 -0.75 4.34 3.83 1sa8A10 ALA 1 HB3 0.11 0.01 0.04 -0.04 1.41 1.52 1sa8A10 PHE 2 H 0.09 0.41 0.20 -0.55 8.34 8.49 1sa8A10 PHE 2 HA -0.01 0.01 0.94 -0.75 4.62 4.80 1sa8A10 PHE 2 HB2 -0.19 -0.29 0.01 -0.04 3.15 2.64 1sa8A10 PHE 2 HD2 -0.23 0.08 -0.32 -0.04 7.28 6.78 1sa8A10 PHE 2 HE2 0.02 0.01 -0.19 -0.04 7.38 7.18 1sa8A10 PHE 2 HZ 0.00 0.00 -0.17 -0.04 7.32 7.12 1sa8A10 PHE 2 HB3 -0.19 0.33 -0.41 -0.04 3.06 2.76 1sa8A10 ASP 3 H 0.18 -0.08 0.24 -0.55 8.40 8.19 1sa8A10 ASP 3 HA 0.04 0.04 0.23 -0.75 4.63 4.19 1sa8A10 ASP 3 HB2 0.08 0.14 -0.09 -0.04 2.71 2.80 1sa8A10 ASP 3 HB3 0.05 0.02 0.30 -0.04 2.70 3.02 1sa8A10 GLY 4 H 0.13 -0.01 0.09 -0.55 8.43 8.09 1sa8A10 GLY 4 HA2 0.04 0.13 0.40 -0.51 4.01 4.07 1sa8A10 GLY 4 HA3 0.06 0.21 0.05 -0.51 4.01 3.83 1sa8A10 THR 5 H -0.02 0.18 0.15 -0.55 8.28 8.04 1sa8A10 THR 5 HA 0.13 0.43 1.34 -0.75 4.39 5.53 1sa8A10 THR 5 HB 0.03 -0.02 -0.05 -0.04 4.32 4.24 1sa8A10 THR 5 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 1sa8A10 TRP 6 H 0.34 0.84 0.31 -0.55 7.97 8.91 1sa8A10 TRP 6 HA 0.00 -0.07 1.02 -0.75 4.62 4.82 1sa8A10 TRP 6 HB2 -0.01 -0.02 -0.12 -0.04 3.23 3.03 1sa8A10 TRP 6 HD1 -0.04 -0.05 -0.19 -0.04 7.22 6.91 1sa8A10 TRP 6 HE1 0.04 0.48 0.11 -0.04 10.20 10.79 1sa8A10 TRP 6 HE3 0.06 -0.16 -0.33 -0.04 7.59 7.12 1sa8A10 TRP 6 HZ2 0.09 0.10 -0.09 -0.04 7.44 7.50 1sa8A10 TRP 6 HZ3 0.06 -0.18 -0.21 -0.04 7.13 6.76 1sa8A10 TRP 6 HH2 0.07 0.06 -0.07 -0.04 7.19 7.21 1sa8A10 TRP 6 HB3 0.03 -0.05 -0.53 -0.04 3.23 2.64 1sa8A10 LYS 7 H 0.15 0.31 0.20 -0.55 8.42 8.53 1sa8A10 LYS 7 HA 0.09 0.04 0.47 -0.75 4.32 4.16 1sa8A10 LYS 7 HB2 -0.01 -0.08 -0.49 -0.04 1.87 1.24 1sa8A10 LYS 7 HG2 -0.10 -0.12 -0.77 -0.04 1.46 0.43 1sa8A10 LYS 7 HD2 -0.42 -0.06 0.08 -0.04 1.69 1.24 1sa8A10 LYS 7 HE2 -0.24 -0.02 -0.00 -0.04 2.99 2.68 1sa8A10 LYS 7 HB3 0.02 0.18 -0.21 -0.04 1.79 1.74 1sa8A10 LYS 7 HG3 -0.01 -0.07 -0.07 -0.04 1.46 1.28 1sa8A10 LYS 7 HD3 -0.41 0.13 -0.01 -0.04 1.68 1.34 1sa8A10 LYS 7 HE3 -1.50 -0.03 -0.02 -0.04 2.99 1.39 1sa8A10 VAL 8 H 0.14 0.15 0.12 -0.55 8.24 8.10 1sa8A10 VAL 8 HA 0.09 0.13 0.83 -0.75 4.13 4.42 1sa8A10 VAL 8 HB 0.15 0.02 0.10 -0.04 2.12 2.35 1sa8A10 VAL 8 HG13 0.07 0.02 0.08 -0.04 0.97 1.09 1sa8A10 VAL 8 HG23 0.21 -0.01 0.03 -0.04 0.95 1.14 1sa8A10 GLY 9 H 0.05 0.11 0.16 -0.55 8.43 8.21 1sa8A10 GLY 9 HA2 0.03 0.02 0.39 -0.51 4.01 3.95 1sa8A10 GLY 9 HA3 0.03 0.04 0.37 -0.51 4.01 3.94 1sa8A10 GLY 10 H 0.03 0.16 0.15 -0.55 8.43 8.21 1sa8A10 GLY 10 HA2 0.03 -0.01 0.37 -0.51 4.01 3.88 1sa8A10 GLY 10 HA3 0.03 0.19 0.87 -0.51 4.01 4.60 1sa8A10 LEU 11 H 0.03 0.60 -0.10 -0.55 8.37 8.36 1sa8A10 LEU 11 HA 0.01 0.14 0.83 -0.75 4.35 4.57 1sa8A10 LEU 11 HB2 0.00 -0.06 -0.03 -0.04 1.64 1.50 1sa8A10 LEU 11 HG 0.06 0.03 -0.17 -0.04 1.64 1.52 1sa8A10 LEU 11 HD13 0.11 0.00 0.05 -0.04 0.93 1.05 1sa8A10 LEU 11 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1sa8A10 LEU 11 HB3 -0.04 0.22 0.10 -0.04 1.64 1.89 1sa8A10 LYS 12 H -0.04 0.24 0.12 -0.55 8.42 8.18 1sa8A10 LYS 12 HA -0.02 0.15 0.73 -0.75 4.32 4.43 1sa8A10 LYS 12 HB2 -0.02 -0.01 -0.12 -0.04 1.87 1.68 1sa8A10 LYS 12 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.28 1sa8A10 LYS 12 HD2 -0.02 -0.00 -0.13 -0.04 1.69 1.49 1sa8A10 LYS 12 HE2 -0.00 0.01 -0.17 -0.04 2.99 2.79 1sa8A10 LYS 12 HB3 -0.01 0.05 -0.19 -0.04 1.79 1.61 1sa8A10 LYS 12 HG3 -0.04 -0.00 -0.18 -0.04 1.46 1.20 1sa8A10 LYS 12 HD3 -0.02 -0.01 -0.16 -0.04 1.68 1.45 1sa8A10 LYS 12 HE3 0.00 0.02 -0.19 -0.04 2.99 2.79 1sa8A10 LEU 13 H -0.02 0.15 -0.04 -0.55 8.37 7.92 1sa8A10 LEU 13 HA -0.13 0.71 0.79 -0.75 4.35 4.97 1sa8A10 LEU 13 HB2 -0.31 -0.09 -0.09 -0.04 1.64 1.12 1sa8A10 LEU 13 HG -0.31 -0.01 0.13 -0.04 1.64 1.41 1sa8A10 LEU 13 HD13 -0.55 -0.01 -0.07 -0.04 0.93 0.26 1sa8A10 LEU 13 HD23 -0.32 -0.04 -0.17 -0.04 0.89 0.32 1sa8A10 LEU 13 HB3 -0.14 0.35 0.23 -0.04 1.64 2.03 1sa8A10 THR 14 H -0.08 0.32 0.33 -0.55 8.28 8.30 1sa8A10 THR 14 HA 0.09 0.80 1.32 -0.75 4.39 5.84 1sa8A10 THR 14 HB -0.03 -0.10 0.15 -0.04 4.32 4.30 1sa8A10 THR 14 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 1sa8A10 ILE 15 H 0.27 1.07 0.39 -0.55 8.25 9.43 1sa8A10 ILE 15 HA 0.18 -0.00 0.84 -0.75 4.18 4.45 1sa8A10 ILE 15 HB 0.09 0.01 -0.03 -0.04 1.89 1.92 1sa8A10 ILE 15 HG12 -1.09 -0.02 0.02 -0.04 1.49 0.36 1sa8A10 ILE 15 HG23 0.65 0.14 -0.11 -0.04 0.93 1.57 1sa8A10 ILE 15 HD13 -1.00 0.00 -0.16 -0.04 0.88 -0.32 1sa8A10 ILE 15 HG13 -0.42 0.06 -0.40 -0.04 1.21 0.41 1sa8A10 THR 16 H 0.23 -0.07 -0.18 -0.55 8.28 7.70 1sa8A10 THR 16 HA 0.23 0.30 -0.06 -0.75 4.39 4.10 1sa8A10 THR 16 HB 0.09 -0.21 -0.28 -0.04 4.32 3.87 1sa8A10 THR 16 HG23 0.03 0.09 -0.16 -0.04 1.22 1.13 1sa8A10 GLN 17 H 0.12 0.20 -0.29 -0.55 8.47 7.96 1sa8A10 GLN 17 HA 0.09 0.27 0.79 -0.75 4.36 4.75 1sa8A10 GLN 17 HB2 0.19 0.05 0.11 -0.04 2.15 2.46 1sa8A10 GLN 17 HG2 0.11 -0.23 0.22 -0.04 2.40 2.46 1sa8A10 GLN 17 HE21 0.12 0.11 -0.11 -0.04 6.97 7.06 1sa8A10 GLN 17 HE22 0.05 -0.05 0.09 -0.04 7.69 7.74 1sa8A10 GLN 17 HB3 0.15 0.09 -0.16 -0.04 2.02 2.06 1sa8A10 GLN 17 HG3 0.06 -0.47 -0.07 -0.04 2.39 1.87 1sa8A10 GLU 18 H 0.05 0.13 0.09 -0.55 8.60 8.32 1sa8A10 GLU 18 HA 0.02 0.12 0.35 -0.75 4.29 4.03 1sa8A10 GLU 18 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 1sa8A10 GLU 18 HG2 0.01 0.07 0.02 -0.04 2.34 2.39 1sa8A10 GLU 18 HB3 0.02 0.05 0.10 -0.04 1.99 2.11 1sa8A10 GLU 18 HG3 0.03 -0.09 0.09 -0.04 2.34 2.32 1sa8A10 GLY 19 H 0.05 -0.11 -0.35 -0.55 8.43 7.47 1sa8A10 GLY 19 HA2 0.04 0.18 0.43 -0.51 4.01 4.15 1sa8A10 GLY 19 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 1sa8A10 ASN 20 H 0.01 0.09 0.03 -0.55 8.53 8.11 1sa8A10 ASN 20 HA -0.01 0.19 0.76 -0.75 4.76 4.94 1sa8A10 ASN 20 HB2 -0.05 -0.01 0.13 -0.04 2.88 2.90 1sa8A10 ASN 20 HD21 -0.12 -0.07 0.05 -0.04 7.03 6.85 1sa8A10 ASN 20 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 1sa8A10 ASN 20 HB3 -0.16 -0.04 0.08 -0.04 2.79 2.64 1sa8A10 LYS 21 H 0.10 0.31 0.05 -0.55 8.42 8.32 1sa8A10 LYS 21 HA -0.13 0.05 0.57 -0.75 4.32 4.05 1sa8A10 LYS 21 HB2 0.01 -0.18 -0.09 -0.04 1.87 1.57 1sa8A10 LYS 21 HG2 -0.04 -0.01 0.12 -0.04 1.46 1.48 1sa8A10 LYS 21 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.53 1sa8A10 LYS 21 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 1sa8A10 LYS 21 HB3 -0.00 0.07 0.08 -0.04 1.79 1.90 1sa8A10 LYS 21 HG3 -0.05 0.35 0.21 -0.04 1.46 1.94 1sa8A10 LYS 21 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.63 1sa8A10 LYS 21 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1sa8A10 PHE 22 H -0.06 0.58 0.33 -0.55 8.34 8.64 1sa8A10 PHE 22 HA -0.08 0.05 1.18 -0.75 4.62 5.02 1sa8A10 PHE 22 HB2 -0.35 0.22 0.13 -0.04 3.15 3.11 1sa8A10 PHE 22 HD2 0.39 0.17 -0.35 -0.04 7.28 7.45 1sa8A10 PHE 22 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1sa8A10 PHE 22 HZ -0.13 0.09 -0.03 -0.04 7.32 7.21 1sa8A10 PHE 22 HB3 -0.24 -0.01 -0.09 -0.04 3.06 2.68 1sa8A10 THR 23 H 0.07 0.59 -0.09 -0.55 8.28 8.30 1sa8A10 THR 23 HA -0.25 0.41 1.07 -0.75 4.39 4.87 1sa8A10 THR 23 HB -0.02 0.07 -0.05 -0.04 4.32 4.28 1sa8A10 THR 23 HG23 -0.04 -0.03 -0.36 -0.04 1.22 0.74 1sa8A10 VAL 24 H -0.15 0.82 0.28 -0.55 8.24 8.64 1sa8A10 VAL 24 HA -0.26 0.56 1.10 -0.75 4.13 4.78 1sa8A10 VAL 24 HB -0.10 -0.05 0.14 -0.04 2.12 2.06 1sa8A10 VAL 24 HG13 -0.38 -0.01 -0.25 -0.04 0.97 0.30 1sa8A10 VAL 24 HG23 -0.61 -0.02 -0.17 -0.04 0.95 0.10 1sa8A10 LYS 25 H -0.13 0.54 0.35 -0.55 8.42 8.62 1sa8A10 LYS 25 HA -0.08 0.31 1.08 -0.75 4.32 4.88 1sa8A10 LYS 25 HB2 -0.05 0.02 -0.05 -0.04 1.87 1.75 1sa8A10 LYS 25 HG2 -0.06 0.11 -0.42 -0.04 1.46 1.04 1sa8A10 LYS 25 HD2 -0.02 0.00 -0.16 -0.04 1.69 1.46 1sa8A10 LYS 25 HE2 -0.02 0.01 -0.16 -0.04 2.99 2.78 1sa8A10 LYS 25 HB3 -0.06 -0.28 0.19 -0.04 1.79 1.61 1sa8A10 LYS 25 HG3 -0.05 -0.03 -0.30 -0.04 1.46 1.05 1sa8A10 LYS 25 HD3 -0.03 -0.05 -0.26 -0.04 1.68 1.29 1sa8A10 LYS 25 HE3 -0.04 0.01 -0.19 -0.04 2.99 2.73 1sa8A10 GLU 26 H -0.09 0.73 0.37 -0.55 8.60 9.07 1sa8A10 GLU 26 HA -0.16 0.21 0.99 -0.75 4.29 4.59 1sa8A10 GLU 26 HB2 -0.12 -0.01 -0.04 -0.04 2.09 1.88 1sa8A10 GLU 26 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.22 1sa8A10 GLU 26 HB3 -0.07 -0.03 0.06 -0.04 1.99 1.91 1sa8A10 GLU 26 HG3 -0.05 -0.01 -0.13 -0.04 2.34 2.11 1sa8A10 SER 27 H -0.12 0.27 0.24 -0.55 8.46 8.30 1sa8A10 SER 27 HA -0.06 0.17 0.64 -0.75 4.49 4.49 1sa8A10 SER 27 HB2 -0.06 -0.20 0.21 -0.04 3.95 3.86 1sa8A10 SER 27 HB3 -0.03 0.08 0.16 -0.04 3.93 4.10 1sa8A10 SER 28 H -0.02 0.36 0.21 -0.55 8.46 8.46 1sa8A10 SER 28 HA 0.01 0.11 0.63 -0.75 4.49 4.49 1sa8A10 SER 28 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 1sa8A10 SER 28 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 1sa8A10 ASN 29 H 0.04 0.20 0.08 -0.55 8.53 8.30 1sa8A10 ASN 29 HA 0.05 0.06 0.41 -0.75 4.76 4.52 1sa8A10 ASN 29 HB2 0.03 -0.02 -0.08 -0.04 2.88 2.76 1sa8A10 ASN 29 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 1sa8A10 ASN 29 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1sa8A10 ASN 29 HB3 0.05 0.08 0.15 -0.04 2.79 3.04 1sa8A10 PHE 30 H 0.11 0.54 0.39 -0.55 8.34 8.82 1sa8A10 PHE 30 HA -0.01 0.11 0.48 -0.75 4.62 4.43 1sa8A10 PHE 30 HB2 -0.01 0.07 -0.24 -0.04 3.15 2.93 1sa8A10 PHE 30 HD2 -0.01 0.03 0.07 -0.04 7.28 7.32 1sa8A10 PHE 30 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 1sa8A10 PHE 30 HZ -0.01 -0.01 0.00 -0.04 7.32 7.26 1sa8A10 PHE 30 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.09 1sa8A10 ARG 31 H -0.00 0.20 0.04 -0.55 8.46 8.15 1sa8A10 ARG 31 HA -0.19 0.18 0.78 -0.75 4.34 4.35 1sa8A10 ARG 31 HB2 -0.08 0.01 0.06 -0.04 1.90 1.85 1sa8A10 ARG 31 HG2 -0.03 0.06 0.26 -0.04 1.67 1.92 1sa8A10 ARG 31 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 1sa8A10 ARG 31 HB3 -0.06 0.08 -0.12 -0.04 1.80 1.66 1sa8A10 ARG 31 HG3 -0.05 -0.03 -0.16 -0.04 1.67 1.39 1sa8A10 ARG 31 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.05 1sa8A10 ASN 32 H -0.11 0.27 0.12 -0.55 8.53 8.26 1sa8A10 ASN 32 HA -0.06 0.33 0.83 -0.75 4.76 5.10 1sa8A10 ASN 32 HB2 -0.05 -0.01 -0.03 -0.04 2.88 2.75 1sa8A10 ASN 32 HD21 -0.08 0.03 -0.29 -0.04 7.03 6.65 1sa8A10 ASN 32 HD22 -0.13 0.04 -0.13 -0.04 7.74 7.48 1sa8A10 ASN 32 HB3 -0.05 0.06 -0.07 -0.04 2.79 2.69 1sa8A10 ILE 33 H -0.06 0.79 0.28 -0.55 8.25 8.71 1sa8A10 ILE 33 HA -0.03 0.10 0.73 -0.75 4.18 4.22 1sa8A10 ILE 33 HB -0.04 0.05 -0.09 -0.04 1.89 1.77 1sa8A10 ILE 33 HG12 -0.01 -0.11 -0.10 -0.04 1.49 1.23 1sa8A10 ILE 33 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 1sa8A10 ILE 33 HD13 0.02 -0.02 0.12 -0.04 0.88 0.96 1sa8A10 ILE 33 HG13 -0.00 0.05 -0.44 -0.04 1.21 0.78 1sa8A10 ASP 34 H -0.01 0.19 0.14 -0.55 8.40 8.16 1sa8A10 ASP 34 HA -0.04 0.30 0.97 -0.75 4.63 5.10 1sa8A10 ASP 34 HB2 -0.02 -0.00 0.05 -0.04 2.71 2.69 1sa8A10 ASP 34 HB3 -0.04 0.02 -0.24 -0.04 2.70 2.40 1sa8A10 VAL 35 H -0.02 0.90 0.29 -0.55 8.24 8.86 1sa8A10 VAL 35 HA 0.06 0.14 0.90 -0.75 4.13 4.47 1sa8A10 VAL 35 HB 0.27 -0.04 0.15 -0.04 2.12 2.47 1sa8A10 VAL 35 HG13 0.16 0.02 -0.11 -0.04 0.97 0.99 1sa8A10 VAL 35 HG23 -0.01 0.00 -0.13 -0.04 0.95 0.77 1sa8A10 VAL 36 H -0.04 0.20 0.13 -0.55 8.24 7.98 1sa8A10 VAL 36 HA -0.24 0.25 1.02 -0.75 4.13 4.41 1sa8A10 VAL 36 HB -0.09 -0.03 -0.09 -0.04 2.12 1.88 1sa8A10 VAL 36 HG13 -0.13 0.01 0.07 -0.04 0.97 0.88 1sa8A10 VAL 36 HG23 -0.10 -0.01 -0.17 -0.04 0.95 0.63 1sa8A10 PHE 37 H -0.49 0.75 0.27 -0.55 8.34 8.33 1sa8A10 PHE 37 HA -0.17 0.07 0.55 -0.75 4.62 4.30 1sa8A10 PHE 37 HB2 0.32 0.06 0.03 -0.04 3.15 3.52 1sa8A10 PHE 37 HD2 0.20 -0.04 -0.51 -0.04 7.28 6.88 1sa8A10 PHE 37 HE2 -0.11 -0.05 -0.12 -0.04 7.38 7.06 1sa8A10 PHE 37 HZ -0.38 -0.04 -0.14 -0.04 7.32 6.73 1sa8A10 PHE 37 HB3 -0.62 0.09 -0.05 -0.04 3.06 2.45 1sa8A10 GLU 38 H 0.19 0.19 0.16 -0.55 8.60 8.59 1sa8A10 GLU 38 HA -0.10 0.04 0.96 -0.75 4.29 4.44 1sa8A10 GLU 38 HB2 0.04 0.02 0.07 -0.04 2.09 2.18 1sa8A10 GLU 38 HG2 -0.07 -0.01 0.12 -0.04 2.34 2.35 1sa8A10 GLU 38 HB3 -0.04 0.11 0.11 -0.04 1.99 2.13 1sa8A10 GLU 38 HG3 -0.02 -0.07 -0.12 -0.04 2.34 2.08 1sa8A10 LEU 39 H -0.23 0.12 0.08 -0.55 8.37 7.79 1sa8A10 LEU 39 HA 0.07 0.12 0.55 -0.75 4.35 4.33 1sa8A10 LEU 39 HB2 -0.15 0.03 0.16 -0.04 1.64 1.64 1sa8A10 LEU 39 HG -0.64 -0.01 -0.00 -0.04 1.64 0.95 1sa8A10 LEU 39 HD13 -0.95 -0.03 -0.03 -0.04 0.93 -0.12 1sa8A10 LEU 39 HD23 -0.10 0.01 0.10 -0.04 0.89 0.87 1sa8A10 LEU 39 HB3 -0.10 -0.00 0.12 -0.04 1.64 1.62 1sa8A10 GLY 40 H 0.08 0.82 0.54 -0.55 8.43 9.33 1sa8A10 GLY 40 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 1sa8A10 GLY 40 HA3 0.00 0.08 0.58 -0.51 4.01 4.16 1sa8A10 VAL 41 H 0.17 0.23 0.19 -0.55 8.24 8.28 1sa8A10 VAL 41 HA 0.09 0.17 0.99 -0.75 4.13 4.63 1sa8A10 VAL 41 HB 0.36 0.00 0.13 -0.04 2.12 2.57 1sa8A10 VAL 41 HG13 0.25 0.03 -0.11 -0.04 0.97 1.09 1sa8A10 VAL 41 HG23 0.10 -0.03 -0.33 -0.04 0.95 0.64 1sa8A10 ASP 42 H 0.05 0.20 0.19 -0.55 8.40 8.29 1sa8A10 ASP 42 HA -0.34 0.31 0.86 -0.75 4.63 4.71 1sa8A10 ASP 42 HB2 -0.10 -0.03 -0.04 -0.04 2.71 2.50 1sa8A10 ASP 42 HB3 -0.04 0.00 0.09 -0.04 2.70 2.71 1sa8A10 PHE 43 H -0.67 0.63 0.34 -0.55 8.34 8.09 1sa8A10 PHE 43 HA 0.04 0.08 0.70 -0.75 4.62 4.68 1sa8A10 PHE 43 HB2 0.06 0.02 0.01 -0.04 3.15 3.20 1sa8A10 PHE 43 HD2 0.12 -0.04 -0.30 -0.04 7.28 7.02 1sa8A10 PHE 43 HE2 0.23 -0.05 -0.01 -0.04 7.38 7.51 1sa8A10 PHE 43 HZ -0.16 -0.07 -0.12 -0.04 7.32 6.93 1sa8A10 PHE 43 HB3 0.05 0.08 -0.09 -0.04 3.06 3.06 1sa8A10 ALA 44 H 0.20 0.21 0.20 -0.55 8.40 8.47 1sa8A10 ALA 44 HA 0.17 0.24 1.06 -0.75 4.34 5.05 1sa8A10 ALA 44 HB3 0.09 0.00 0.07 -0.04 1.41 1.53 1sa8A10 TYR 45 H 0.24 0.41 0.14 -0.55 8.29 8.53 1sa8A10 TYR 45 HA 0.08 0.08 0.56 -0.75 4.56 4.53 1sa8A10 TYR 45 HB2 0.15 0.11 -0.31 -0.04 3.06 2.96 1sa8A10 TYR 45 HD2 0.04 -0.01 0.01 -0.04 7.15 7.15 1sa8A10 TYR 45 HE2 0.00 -0.04 0.07 -0.04 6.85 6.84 1sa8A10 TYR 45 HB3 0.16 -0.01 -0.13 -0.04 2.98 2.96 1sa8A10 SER 46 H -0.77 0.19 0.16 -0.55 8.46 7.49 1sa8A10 SER 46 HA -0.16 0.25 0.97 -0.75 4.49 4.80 1sa8A10 SER 46 HB2 -0.14 0.03 -0.02 -0.04 3.95 3.78 1sa8A10 SER 46 HB3 -0.31 -0.00 0.13 -0.04 3.93 3.70 1sa8A10 LEU 47 H -0.12 0.92 0.28 -0.55 8.37 8.90 1sa8A10 LEU 47 HA -0.11 0.16 0.95 -0.75 4.35 4.59 1sa8A10 LEU 47 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1sa8A10 LEU 47 HG 0.08 0.00 -0.32 -0.04 1.64 1.37 1sa8A10 LEU 47 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 1sa8A10 LEU 47 HD23 0.22 0.02 -0.11 -0.04 0.89 0.98 1sa8A10 LEU 47 HB3 -0.02 0.00 -0.07 -0.04 1.64 1.51 1sa8A10 ALA 48 H -0.06 0.22 0.13 -0.55 8.40 8.14 1sa8A10 ALA 48 HA -0.06 0.08 0.29 -0.75 4.34 3.90 1sa8A10 ALA 48 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1sa8A10 ASP 49 H -0.10 0.04 -0.42 -0.55 8.40 7.38 1sa8A10 ASP 49 HA -0.08 -0.00 0.16 -0.75 4.63 3.96 1sa8A10 ASP 49 HB2 -0.05 0.18 -0.10 -0.04 2.71 2.70 1sa8A10 ASP 49 HB3 -0.04 0.02 0.16 -0.04 2.70 2.80 1sa8A10 GLY 50 H -0.08 0.08 -0.45 -0.55 8.43 7.44 1sa8A10 GLY 50 HA2 -0.04 0.11 0.45 -0.51 4.01 4.02 1sa8A10 GLY 50 HA3 -0.05 0.06 0.27 -0.51 4.01 3.77 1sa8A10 THR 51 H -0.06 0.26 0.09 -0.55 8.28 8.02 1sa8A10 THR 51 HA -0.05 0.01 0.39 -0.75 4.39 3.99 1sa8A10 THR 51 HB -0.07 -0.03 -0.09 -0.04 4.32 4.10 1sa8A10 THR 51 HG23 -0.09 0.01 -0.01 -0.04 1.22 1.09 1sa8A10 GLU 52 H -0.02 0.08 0.13 -0.55 8.60 8.24 1sa8A10 GLU 52 HA -0.02 0.33 1.18 -0.75 4.29 5.03 1sa8A10 GLU 52 HB2 0.00 -0.13 0.23 -0.04 2.09 2.14 1sa8A10 GLU 52 HG2 -0.06 -0.06 -0.13 -0.04 2.34 2.06 1sa8A10 GLU 52 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1sa8A10 GLU 52 HG3 -0.04 0.19 -0.20 -0.04 2.34 2.25 1sa8A10 LEU 53 H 0.07 0.39 0.16 -0.55 8.37 8.44 1sa8A10 LEU 53 HA 0.10 0.45 0.94 -0.75 4.35 5.08 1sa8A10 LEU 53 HB2 0.10 0.04 0.05 -0.04 1.64 1.79 1sa8A10 LEU 53 HG 0.08 -0.06 -0.36 -0.04 1.64 1.26 1sa8A10 LEU 53 HD13 -0.03 -0.02 -0.34 -0.04 0.93 0.50 1sa8A10 LEU 53 HD23 -0.18 0.03 -0.13 -0.04 0.89 0.57 1sa8A10 LEU 53 HB3 0.32 -0.01 -0.15 -0.04 1.64 1.76 1sa8A10 THR 54 H 0.08 0.50 0.38 -0.55 8.28 8.70 1sa8A10 THR 54 HA 0.03 0.36 1.15 -0.75 4.39 5.18 1sa8A10 THR 54 HB -0.00 -0.03 0.31 -0.04 4.32 4.55 1sa8A10 THR 54 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 1sa8A10 GLY 55 H -0.39 0.71 0.42 -0.55 8.43 8.62 1sa8A10 GLY 55 HA2 -0.43 0.11 0.83 -0.51 4.01 4.01 1sa8A10 GLY 55 HA3 -1.04 0.04 0.56 -0.51 4.01 3.07 1sa8A10 THR 56 H -0.58 0.41 0.39 -0.55 8.28 7.96 1sa8A10 THR 56 HA -0.40 0.54 1.11 -0.75 4.39 4.88 1sa8A10 THR 56 HB -0.19 -0.06 -0.10 -0.04 4.32 3.92 1sa8A10 THR 56 HG23 -0.16 0.00 0.01 -0.04 1.22 1.03 1sa8A10 TRP 57 H 0.16 0.38 0.29 -0.55 7.97 8.26 1sa8A10 TRP 57 HA -0.00 0.16 1.01 -0.75 4.62 5.03 1sa8A10 TRP 57 HB2 0.10 0.03 -0.14 -0.04 3.23 3.18 1sa8A10 TRP 57 HD1 0.93 -0.04 -0.29 -0.04 7.22 7.78 1sa8A10 TRP 57 HE1 0.68 0.03 -0.20 -0.04 10.20 10.68 1sa8A10 TRP 57 HE3 0.38 -0.00 -0.04 -0.04 7.59 7.88 1sa8A10 TRP 57 HZ2 0.26 0.03 -0.14 -0.04 7.44 7.55 1sa8A10 TRP 57 HZ3 0.19 0.05 -0.02 -0.04 7.13 7.31 1sa8A10 TRP 57 HH2 0.06 0.05 -0.27 -0.04 7.19 7.00 1sa8A10 TRP 57 HB3 0.33 0.03 0.02 -0.04 3.23 3.58 1sa8A10 THR 58 H -0.78 0.44 0.21 -0.55 8.28 7.60 1sa8A10 THR 58 HA -0.11 -0.01 0.90 -0.75 4.39 4.42 1sa8A10 THR 58 HB -0.13 0.03 -0.08 -0.04 4.32 4.10 1sa8A10 THR 58 HG23 -0.07 0.04 -0.19 -0.04 1.22 0.95 1sa8A10 MET 59 H -0.05 0.14 0.13 -0.55 8.47 8.14 1sa8A10 MET 59 HA -0.12 0.30 1.12 -0.75 4.52 5.06 1sa8A10 MET 59 HB2 0.45 -0.07 -0.02 -0.04 2.15 2.47 1sa8A10 MET 59 HG2 0.08 0.15 -0.30 -0.04 2.63 2.52 1sa8A10 MET 59 HE3 0.06 0.04 -0.03 -0.04 2.10 2.12 1sa8A10 MET 59 HB3 0.24 -0.05 0.15 -0.04 2.03 2.33 1sa8A10 MET 59 HG3 0.07 0.05 -0.23 -0.04 2.56 2.40 1sa8A10 GLU 60 H -0.07 0.54 0.16 -0.55 8.60 8.69 1sa8A10 GLU 60 HA -0.02 0.13 0.91 -0.75 4.29 4.55 1sa8A10 GLU 60 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.13 1sa8A10 GLU 60 HG2 -0.06 0.02 -0.15 -0.04 2.34 2.11 1sa8A10 GLU 60 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 1sa8A10 GLU 60 HG3 -0.11 0.04 -0.19 -0.04 2.34 2.04 1sa8A10 GLY 61 H 0.01 0.23 0.11 -0.55 8.43 8.23 1sa8A10 GLY 61 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1sa8A10 GLY 61 HA3 0.01 -0.00 0.49 -0.51 4.01 4.00 1sa8A10 ASN 62 H 0.03 0.14 0.23 -0.55 8.53 8.38 1sa8A10 ASN 62 HA 0.06 0.26 0.82 -0.75 4.76 5.15 1sa8A10 ASN 62 HB2 0.08 0.05 0.33 -0.04 2.88 3.29 1sa8A10 ASN 62 HD21 0.04 0.00 0.06 -0.04 7.03 7.09 1sa8A10 ASN 62 HD22 0.03 -0.02 0.06 -0.04 7.74 7.78 1sa8A10 ASN 62 HB3 0.06 0.02 0.07 -0.04 2.79 2.91 1sa8A10 LYS 63 H 0.02 0.40 -0.46 -0.55 8.42 7.83 1sa8A10 LYS 63 HA 0.02 0.09 0.99 -0.75 4.32 4.67 1sa8A10 LYS 63 HB2 -0.01 0.24 0.16 -0.04 1.87 2.22 1sa8A10 LYS 63 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 1sa8A10 LYS 63 HD2 0.02 0.01 -0.09 -0.04 1.69 1.59 1sa8A10 LYS 63 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.90 1sa8A10 LYS 63 HB3 -0.03 -0.02 -0.08 -0.04 1.79 1.62 1sa8A10 LYS 63 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1sa8A10 LYS 63 HD3 0.02 -0.08 -0.56 -0.04 1.68 1.02 1sa8A10 LYS 63 HE3 0.00 0.25 0.05 -0.04 2.99 3.26 1sa8A10 LEU 64 H 0.02 0.48 0.15 -0.55 8.37 8.47 1sa8A10 LEU 64 HA -0.22 0.17 1.05 -0.75 4.35 4.60 1sa8A10 LEU 64 HB2 0.23 0.22 0.30 -0.04 1.64 2.35 1sa8A10 LEU 64 HG 0.16 -0.06 -0.39 -0.04 1.64 1.31 1sa8A10 LEU 64 HD13 0.40 0.01 -0.14 -0.04 0.93 1.16 1sa8A10 LEU 64 HD23 0.42 -0.00 -0.15 -0.04 0.89 1.12 1sa8A10 LEU 64 HB3 0.63 -0.05 0.00 -0.04 1.64 2.18 1sa8A10 VAL 65 H -0.59 0.58 0.30 -0.55 8.24 7.98 1sa8A10 VAL 65 HA -0.19 0.14 0.90 -0.75 4.13 4.23 1sa8A10 VAL 65 HB -0.18 0.00 0.05 -0.04 2.12 1.95 1sa8A10 VAL 65 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.84 1sa8A10 VAL 65 HG23 -0.07 0.04 -0.30 -0.04 0.95 0.58 1sa8A10 GLY 66 H -0.03 0.25 0.18 -0.55 8.43 8.29 1sa8A10 GLY 66 HA2 -0.13 0.09 0.55 -0.51 4.01 4.02 1sa8A10 GLY 66 HA3 0.09 0.05 0.54 -0.51 4.01 4.18 1sa8A10 LYS 67 H -0.12 0.54 0.30 -0.55 8.42 8.58 1sa8A10 LYS 67 HA 0.13 0.02 0.63 -0.75 4.32 4.35 1sa8A10 LYS 67 HB2 -0.02 0.15 -0.12 -0.04 1.87 1.85 1sa8A10 LYS 67 HG2 -0.02 0.02 -0.28 -0.04 1.46 1.15 1sa8A10 LYS 67 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1sa8A10 LYS 67 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.89 1sa8A10 LYS 67 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.63 1sa8A10 LYS 67 HG3 0.03 0.00 0.02 -0.04 1.46 1.48 1sa8A10 LYS 67 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 1sa8A10 LYS 67 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1sa8A10 PHE 68 H 0.23 0.25 0.18 -0.55 8.34 8.45 1sa8A10 PHE 68 HA -0.05 0.23 0.87 -0.75 4.62 4.91 1sa8A10 PHE 68 HB2 -0.01 0.38 0.18 -0.04 3.15 3.66 1sa8A10 PHE 68 HD2 -0.01 -0.04 -0.17 -0.04 7.28 7.01 1sa8A10 PHE 68 HE2 0.14 0.03 -0.14 -0.04 7.38 7.37 1sa8A10 PHE 68 HZ -0.43 0.00 -0.22 -0.04 7.32 6.63 1sa8A10 PHE 68 HB3 -0.03 -0.10 -0.10 -0.04 3.06 2.79 1sa8A10 LYS 69 H 0.07 0.52 0.16 -0.55 8.42 8.61 1sa8A10 LYS 69 HA 0.09 0.24 1.04 -0.75 4.32 4.94 1sa8A10 LYS 69 HB2 0.02 0.06 0.19 -0.04 1.87 2.10 1sa8A10 LYS 69 HG2 0.04 -0.17 -0.02 -0.04 1.46 1.27 1sa8A10 LYS 69 HD2 0.01 0.02 0.08 -0.04 1.69 1.76 1sa8A10 LYS 69 HE2 0.03 0.04 0.09 -0.04 2.99 3.11 1sa8A10 LYS 69 HB3 0.03 -0.11 0.41 -0.04 1.79 2.08 1sa8A10 LYS 69 HG3 0.05 0.50 0.19 -0.04 1.46 2.16 1sa8A10 LYS 69 HD3 0.01 -0.05 0.08 -0.04 1.68 1.68 1sa8A10 LYS 69 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1sa8A10 ARG 70 H 0.14 0.11 -0.36 -0.55 8.46 7.79 1sa8A10 ARG 70 HA 0.05 0.39 0.75 -0.75 4.34 4.77 1sa8A10 ARG 70 HB2 -0.01 0.05 -0.07 -0.04 1.90 1.83 1sa8A10 ARG 70 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.50 1sa8A10 ARG 70 HD2 -0.12 0.07 -0.00 -0.04 3.22 3.13 1sa8A10 ARG 70 HB3 0.11 -0.10 0.09 -0.04 1.80 1.87 1sa8A10 ARG 70 HG3 -0.19 0.08 -0.06 -0.04 1.67 1.45 1sa8A10 ARG 70 HD3 0.04 -0.37 -0.02 -0.04 3.22 2.82 1sa8A10 VAL 71 H 0.05 0.55 -0.11 -0.55 8.24 8.18 1sa8A10 VAL 71 HA 0.06 0.27 0.17 -0.75 4.13 3.87 1sa8A10 VAL 71 HB 0.04 -0.00 0.06 -0.04 2.12 2.17 1sa8A10 VAL 71 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1sa8A10 VAL 71 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 1sa8A10 ASP 72 H 0.03 0.08 -0.27 -0.55 8.40 7.70 1sa8A10 ASP 72 HA 0.01 0.08 0.31 -0.75 4.63 4.28 1sa8A10 ASP 72 HB2 -0.01 0.03 0.17 -0.04 2.71 2.87 1sa8A10 ASP 72 HB3 -0.00 -0.22 0.07 -0.04 2.70 2.51 1sa8A10 ASN 73 H 0.06 0.06 -0.46 -0.55 8.53 7.64 1sa8A10 ASN 73 HA 0.05 0.24 0.93 -0.75 4.76 5.23 1sa8A10 ASN 73 HB2 0.04 0.01 -0.15 -0.04 2.88 2.74 1sa8A10 ASN 73 HD21 0.06 -0.03 0.01 -0.04 7.03 7.03 1sa8A10 ASN 73 HD22 0.05 0.08 0.09 -0.04 7.74 7.91 1sa8A10 ASN 73 HB3 0.12 -0.11 -0.01 -0.04 2.79 2.75 1sa8A10 GLY 74 H 0.18 0.30 0.12 -0.55 8.43 8.48 1sa8A10 GLY 74 HA2 0.06 0.27 0.94 -0.51 4.01 4.77 1sa8A10 GLY 74 HA3 0.14 -0.16 0.38 -0.51 4.01 3.85 1sa8A10 LYS 75 H 0.17 -0.07 0.19 -0.55 8.42 8.15 1sa8A10 LYS 75 HA 0.07 0.19 0.66 -0.75 4.32 4.48 1sa8A10 LYS 75 HB2 0.02 0.16 -0.11 -0.04 1.87 1.91 1sa8A10 LYS 75 HG2 0.03 -0.01 -0.31 -0.04 1.46 1.13 1sa8A10 LYS 75 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1sa8A10 LYS 75 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1sa8A10 LYS 75 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1sa8A10 LYS 75 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1sa8A10 LYS 75 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1sa8A10 LYS 75 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1sa8A10 GLU 76 H 0.17 0.05 0.26 -0.55 8.60 8.54 1sa8A10 GLU 76 HA 0.14 0.29 1.12 -0.75 4.29 5.07 1sa8A10 GLU 76 HB2 0.07 -0.07 0.14 -0.04 2.09 2.18 1sa8A10 GLU 76 HG2 0.05 0.07 0.01 -0.04 2.34 2.42 1sa8A10 GLU 76 HB3 0.10 0.06 -0.04 -0.04 1.99 2.07 1sa8A10 GLU 76 HG3 0.05 -0.03 -0.61 -0.04 2.34 1.71 1sa8A10 LEU 77 H 0.18 0.87 0.27 -0.55 8.37 9.14 1sa8A10 LEU 77 HA 0.26 0.28 1.13 -0.75 4.35 5.27 1sa8A10 LEU 77 HB2 -0.12 -0.04 -0.10 -0.04 1.64 1.34 1sa8A10 LEU 77 HG 0.03 0.01 -0.29 -0.04 1.64 1.35 1sa8A10 LEU 77 HD13 0.09 0.02 -0.19 -0.04 0.93 0.80 1sa8A10 LEU 77 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.62 1sa8A10 LEU 77 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1sa8A10 ILE 78 H 0.16 0.97 0.34 -0.55 8.25 9.17 1sa8A10 ILE 78 HA 0.27 0.07 1.01 -0.75 4.18 4.78 1sa8A10 ILE 78 HB 0.12 0.02 0.12 -0.04 1.89 2.11 1sa8A10 ILE 78 HG12 0.15 -0.21 0.06 -0.04 1.49 1.45 1sa8A10 ILE 78 HG23 0.17 0.07 -0.11 -0.04 0.93 1.01 1sa8A10 ILE 78 HD13 0.07 0.04 0.01 -0.04 0.88 0.96 1sa8A10 ILE 78 HG13 0.14 -0.05 -0.26 -0.04 1.21 0.99 1sa8A10 ALA 79 H 0.27 0.15 0.09 -0.55 8.40 8.36 1sa8A10 ALA 79 HA -0.04 0.58 1.13 -0.75 4.34 5.25 1sa8A10 ALA 79 HB3 -0.22 -0.02 -0.02 -0.04 1.41 1.12 1sa8A10 VAL 80 H 0.06 0.42 0.27 -0.55 8.24 8.43 1sa8A10 VAL 80 HA 0.15 0.35 0.91 -0.75 4.13 4.78 1sa8A10 VAL 80 HB 0.06 -0.05 0.08 -0.04 2.12 2.17 1sa8A10 VAL 80 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 1sa8A10 VAL 80 HG23 0.07 -0.02 -0.27 -0.04 0.95 0.70 1sa8A10 ARG 81 H 0.11 0.59 0.34 -0.55 8.46 8.94 1sa8A10 ARG 81 HA 0.04 0.03 0.52 -0.75 4.34 4.18 1sa8A10 ARG 81 HB2 0.03 -0.13 -0.27 -0.04 1.90 1.50 1sa8A10 ARG 81 HG2 0.01 0.16 -0.01 -0.04 1.67 1.80 1sa8A10 ARG 81 HD2 0.03 0.08 0.21 -0.04 3.22 3.50 1sa8A10 ARG 81 HB3 0.04 0.06 -0.03 -0.04 1.80 1.83 1sa8A10 ARG 81 HG3 0.02 0.04 0.20 -0.04 1.67 1.89 1sa8A10 ARG 81 HD3 0.02 -0.09 -0.11 -0.04 3.22 2.99 1sa8A10 GLU 82 H 0.03 0.13 0.22 -0.55 8.60 8.44 1sa8A10 GLU 82 HA 0.05 0.17 1.12 -0.75 4.29 4.88 1sa8A10 GLU 82 HB2 0.04 0.15 0.09 -0.04 2.09 2.33 1sa8A10 GLU 82 HG2 0.03 -0.08 0.10 -0.04 2.34 2.35 1sa8A10 GLU 82 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 1sa8A10 GLU 82 HG3 0.03 0.00 -0.13 -0.04 2.34 2.21 1sa8A10 ILE 83 H 0.07 0.72 0.34 -0.55 8.25 8.82 1sa8A10 ILE 83 HA 0.07 0.17 0.95 -0.75 4.18 4.62 1sa8A10 ILE 83 HB 0.15 -0.03 0.16 -0.04 1.89 2.14 1sa8A10 ILE 83 HG12 0.09 0.01 -0.03 -0.04 1.49 1.52 1sa8A10 ILE 83 HG23 0.34 0.10 -0.02 -0.04 0.93 1.30 1sa8A10 ILE 83 HD13 -0.05 -0.02 -0.28 -0.04 0.88 0.49 1sa8A10 ILE 83 HG13 0.14 0.04 -0.06 -0.04 1.21 1.29 1sa8A10 SER 84 H 0.11 0.26 0.14 -0.55 8.46 8.42 1sa8A10 SER 84 HA 0.08 0.13 0.89 -0.75 4.49 4.84 1sa8A10 SER 84 HB2 0.07 -0.01 0.10 -0.04 3.95 4.06 1sa8A10 SER 84 HB3 0.06 -0.01 0.02 -0.04 3.93 3.96 1sa8A10 GLY 85 H 0.07 0.14 0.12 -0.55 8.43 8.22 1sa8A10 GLY 85 HA2 0.06 0.03 0.38 -0.51 4.01 3.97 1sa8A10 GLY 85 HA3 0.07 -0.01 0.39 -0.51 4.01 3.95 1sa8A10 ASN 86 H 0.08 0.13 0.17 -0.55 8.53 8.37 1sa8A10 ASN 86 HA 0.25 0.21 0.91 -0.75 4.76 5.39 1sa8A10 ASN 86 HB2 -0.07 -0.04 0.17 -0.04 2.88 2.90 1sa8A10 ASN 86 HD21 -0.44 -0.00 -0.03 -0.04 7.03 6.51 1sa8A10 ASN 86 HD22 -0.10 0.00 -0.05 -0.04 7.74 7.55 1sa8A10 ASN 86 HB3 -0.34 -0.01 0.03 -0.04 2.79 2.44 1sa8A10 GLU 87 H 0.57 0.40 0.05 -0.55 8.60 9.07 1sa8A10 GLU 87 HA 0.55 -0.13 0.57 -0.75 4.29 4.52 1sa8A10 GLU 87 HB2 0.18 0.10 0.23 -0.04 2.09 2.55 1sa8A10 GLU 87 HG2 0.15 0.35 0.00 -0.04 2.34 2.80 1sa8A10 GLU 87 HB3 0.17 0.08 -0.01 -0.04 1.99 2.19 1sa8A10 GLU 87 HG3 0.13 -0.06 -0.13 -0.04 2.34 2.23 1sa8A10 LEU 88 H 0.27 0.39 0.07 -0.55 8.37 8.56 1sa8A10 LEU 88 HA -0.06 0.20 1.06 -0.75 4.35 4.79 1sa8A10 LEU 88 HB2 -0.99 0.02 -0.23 -0.04 1.64 0.40 1sa8A10 LEU 88 HG -0.06 0.04 -0.72 -0.04 1.64 0.86 1sa8A10 LEU 88 HD13 -0.23 0.06 -0.09 -0.04 0.93 0.63 1sa8A10 LEU 88 HD23 -0.49 -0.02 -0.21 -0.04 0.89 0.13 1sa8A10 LEU 88 HB3 -0.22 -0.05 -0.12 -0.04 1.64 1.21 1sa8A10 ILE 89 H -0.00 0.28 0.21 -0.55 8.25 8.19 1sa8A10 ILE 89 HA -0.06 0.20 1.09 -0.75 4.18 4.65 1sa8A10 ILE 89 HB -0.00 0.00 0.11 -0.04 1.89 1.96 1sa8A10 ILE 89 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 1sa8A10 ILE 89 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1sa8A10 ILE 89 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1sa8A10 ILE 89 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.08 1sa8A10 GLN 90 H -0.01 0.75 0.37 -0.55 8.47 9.04 1sa8A10 GLN 90 HA -0.01 0.16 0.88 -0.75 4.36 4.65 1sa8A10 GLN 90 HB2 0.16 0.06 -0.20 -0.04 2.15 2.12 1sa8A10 GLN 90 HG2 -0.16 -0.01 -0.13 -0.04 2.40 2.06 1sa8A10 GLN 90 HE21 -0.31 -0.01 -0.13 -0.04 6.97 6.48 1sa8A10 GLN 90 HE22 -0.25 0.01 -0.13 -0.04 7.69 7.28 1sa8A10 GLN 90 HB3 0.37 -0.02 0.09 -0.04 2.02 2.42 1sa8A10 GLN 90 HG3 -0.47 -0.02 -0.30 -0.04 2.39 1.56 1sa8A10 THR 91 H -0.03 0.21 0.07 -0.55 8.28 7.97 1sa8A10 THR 91 HA 0.11 0.34 1.04 -0.75 4.39 5.13 1sa8A10 THR 91 HB 0.04 -0.06 0.10 -0.04 4.32 4.36 1sa8A10 THR 91 HG23 0.06 -0.01 -0.27 -0.04 1.22 0.97 1sa8A10 TYR 92 H 0.31 0.89 0.34 -0.55 8.29 9.28 1sa8A10 TYR 92 HA 0.03 0.19 0.85 -0.75 4.56 4.88 1sa8A10 TYR 92 HB2 0.02 0.00 0.22 -0.04 3.06 3.26 1sa8A10 TYR 92 HD2 -0.03 0.09 -0.08 -0.04 7.15 7.09 1sa8A10 TYR 92 HE2 -0.02 0.01 -0.13 -0.04 6.85 6.67 1sa8A10 TYR 92 HB3 -0.00 -0.03 -0.06 -0.04 2.98 2.85 1sa8A10 THR 93 H 0.12 1.00 0.33 -0.55 8.28 9.17 1sa8A10 THR 93 HA 0.13 0.42 1.10 -0.75 4.39 5.29 1sa8A10 THR 93 HB 0.10 -0.02 0.19 -0.04 4.32 4.55 1sa8A10 THR 93 HG23 0.07 -0.02 -0.30 -0.04 1.22 0.93 1sa8A10 TYR 94 H 0.20 0.69 0.34 -0.55 8.29 8.97 1sa8A10 TYR 94 HA 0.06 0.30 1.26 -0.75 4.56 5.42 1sa8A10 TYR 94 HB2 0.06 -0.02 -0.01 -0.04 3.06 3.05 1sa8A10 TYR 94 HD2 0.03 0.23 -0.00 -0.04 7.15 7.37 1sa8A10 TYR 94 HE2 0.02 -0.10 -0.02 -0.04 6.85 6.70 1sa8A10 TYR 94 HB3 0.04 0.03 0.21 -0.04 2.98 3.22 1sa8A10 GLU 95 H 0.09 0.73 0.32 -0.55 8.60 9.19 1sa8A10 GLU 95 HA -0.09 -0.00 0.47 -0.75 4.29 3.92 1sa8A10 GLU 95 HB2 -0.30 0.15 0.18 -0.04 2.09 2.08 1sa8A10 GLU 95 HG2 -1.42 -0.05 -0.16 -0.04 2.34 0.67 1sa8A10 GLU 95 HB3 -0.18 0.04 0.08 -0.04 1.99 1.89 1sa8A10 GLU 95 HG3 -0.49 0.08 -0.01 -0.04 2.34 1.88 1sa8A10 GLY 96 H -0.05 0.71 0.33 -0.55 8.43 8.87 1sa8A10 GLY 96 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 1sa8A10 GLY 96 HA3 -0.02 0.04 0.35 -0.51 4.01 3.87 1sa8A10 VAL 97 H 0.04 0.23 0.08 -0.55 8.24 8.03 1sa8A10 VAL 97 HA 0.03 0.16 0.85 -0.75 4.13 4.41 1sa8A10 VAL 97 HB 0.04 0.04 0.03 -0.04 2.12 2.19 1sa8A10 VAL 97 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 1sa8A10 VAL 97 HG23 0.05 -0.03 0.14 -0.04 0.95 1.07 1sa8A10 GLU 98 H 0.04 0.21 0.16 -0.55 8.60 8.46 1sa8A10 GLU 98 HA 0.10 0.30 0.98 -0.75 4.29 4.92 1sa8A10 GLU 98 HB2 0.06 0.00 -0.16 -0.04 2.09 1.95 1sa8A10 GLU 98 HG2 0.03 -0.01 0.07 -0.04 2.34 2.40 1sa8A10 GLU 98 HB3 0.06 -0.00 -0.10 -0.04 1.99 1.90 1sa8A10 GLU 98 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 1sa8A10 ALA 99 H 0.13 0.55 0.21 -0.55 8.40 8.75 1sa8A10 ALA 99 HA 0.05 0.17 1.01 -0.75 4.34 4.82 1sa8A10 ALA 99 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 1sa8A10 LYS 100 H 0.04 0.19 0.18 -0.55 8.42 8.27 1sa8A10 LYS 100 HA 0.10 0.48 1.25 -0.75 4.32 5.39 1sa8A10 LYS 100 HB2 -0.00 0.00 -0.08 -0.04 1.87 1.75 1sa8A10 LYS 100 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.41 1sa8A10 LYS 100 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.57 1sa8A10 LYS 100 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1sa8A10 LYS 100 HB3 0.03 -0.02 -0.10 -0.04 1.79 1.66 1sa8A10 LYS 100 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1sa8A10 LYS 100 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1sa8A10 LYS 100 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1sa8A10 ARG 101 H -0.00 0.57 0.36 -0.55 8.46 8.83 1sa8A10 ARG 101 HA -0.16 0.12 0.78 -0.75 4.34 4.33 1sa8A10 ARG 101 HB2 0.00 0.02 -0.16 -0.04 1.90 1.72 1sa8A10 ARG 101 HG2 -0.62 0.07 -0.03 -0.04 1.67 1.05 1sa8A10 ARG 101 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.20 1sa8A10 ARG 101 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 1sa8A10 ARG 101 HG3 -0.15 -0.00 0.13 -0.04 1.67 1.60 1sa8A10 ARG 101 HD3 0.33 -0.02 -0.04 -0.04 3.22 3.46 1sa8A10 ILE 102 H -0.35 0.16 0.16 -0.55 8.25 7.67 1sa8A10 ILE 102 HA -0.31 0.12 0.99 -0.75 4.18 4.23 1sa8A10 ILE 102 HB -0.15 -0.01 0.10 -0.04 1.89 1.79 1sa8A10 ILE 102 HG12 -0.06 0.03 -0.05 -0.04 1.49 1.37 1sa8A10 ILE 102 HG23 -0.05 0.03 -0.13 -0.04 0.93 0.74 1sa8A10 ILE 102 HD13 -0.09 -0.00 -0.11 -0.04 0.88 0.63 1sa8A10 ILE 102 HG13 -0.10 0.00 -0.12 -0.04 1.21 0.95 1sa8A10 PHE 103 H -0.07 0.54 0.26 -0.55 8.34 8.51 1sa8A10 PHE 103 HA 0.05 0.10 0.76 -0.75 4.62 4.77 1sa8A10 PHE 103 HB2 0.01 0.08 -0.06 -0.04 3.15 3.14 1sa8A10 PHE 103 HD2 -0.02 0.03 -0.09 -0.04 7.28 7.16 1sa8A10 PHE 103 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.25 1sa8A10 PHE 103 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.21 1sa8A10 PHE 103 HB3 0.06 -0.07 -0.02 -0.04 3.06 2.99 1sa8A10 LYS 104 H 0.27 0.19 0.03 -0.55 8.42 8.35 1sa8A10 LYS 104 HA 0.28 0.05 1.04 -0.75 4.32 4.95 1sa8A10 LYS 104 HB2 0.12 0.06 0.15 -0.04 1.87 2.16 1sa8A10 LYS 104 HG2 0.10 0.33 -0.35 -0.04 1.46 1.49 1sa8A10 LYS 104 HD2 0.10 -0.06 -0.05 -0.04 1.69 1.64 1sa8A10 LYS 104 HE2 0.06 0.02 -0.14 -0.04 2.99 2.90 1sa8A10 LYS 104 HB3 0.12 -0.05 -0.11 -0.04 1.79 1.70 1sa8A10 LYS 104 HG3 0.07 -0.02 -0.02 -0.04 1.46 1.45 1sa8A10 LYS 104 HD3 0.15 -0.09 -0.08 -0.04 1.68 1.61 1sa8A10 LYS 104 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1sa8A10 LYS 105 H 0.22 0.26 0.21 -0.55 8.42 8.57 1sa8A10 LYS 105 HA 0.14 -0.02 0.62 -0.75 4.32 4.31 1sa8A10 LYS 105 HB2 -0.65 -0.06 -0.07 -0.04 1.87 1.05 1sa8A10 LYS 105 HG2 -0.36 0.28 -0.09 -0.04 1.46 1.24 1sa8A10 LYS 105 HD2 -1.06 -0.04 -0.05 -0.04 1.69 0.51 1sa8A10 LYS 105 HE2 -0.59 -0.01 -0.02 -0.04 2.99 2.32 1sa8A10 LYS 105 HB3 -0.22 0.05 0.09 -0.04 1.79 1.66 1sa8A10 LYS 105 HG3 -1.06 -0.00 -0.03 -0.04 1.46 0.32 1sa8A10 LYS 105 HD3 -0.40 -0.03 -0.03 -0.04 1.68 1.18 1sa8A10 LYS 105 HE3 -0.35 -0.04 -0.02 -0.04 2.99 2.54 1sa8A10 GLU 106 H -0.07 0.55 0.47 -0.55 8.60 9.00 1sa8A10 GLU 106 HA 0.00 0.12 0.38 -0.75 4.29 4.04 1sa8A10 GLU 106 HB2 0.02 -0.07 0.07 -0.04 2.09 2.06 1sa8A10 GLU 106 HG2 -0.02 -0.00 0.08 -0.04 2.34 2.35 1sa8A10 GLU 106 HB3 -0.04 0.09 0.20 -0.04 1.99 2.20 1sa8A10 GLU 106 HG3 0.00 0.01 0.06 -0.04 2.34 2.37