============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 6 1.000 11.735 5.767 80.384 -99.200 -91.000 TYR 7 0.840 14.481 12.710 78.216 -99.200 -91.000 TYR 11 0.840 17.690 6.950 71.236 -99.200 -91.000 TYR 14 0.840 21.322 7.155 62.773 -99.200 -91.000 PHE 33 1.000 16.653 -0.761 66.736 -99.200 -91.000 HIS 53 0.900 4.308 5.286 59.070 -99.200 -91.000 PHE 62 1.000 14.916 1.346 56.149 -99.200 -91.000 PHE 75 1.000 22.261 18.402 55.025 -99.200 -91.000 PHE 79 1.000 16.879 16.285 54.407 -99.200 -91.000 PHE 81 1.000 11.247 23.409 58.411 -99.200 -91.000 PHE 87 1.000 13.453 24.235 45.059 -99.200 -91.000 PHE 90 1.000 15.365 14.900 49.317 -99.200 -91.000 TYR 95 0.840 19.250 13.442 45.104 -99.200 -91.000 HIS 108 0.900 26.979 18.910 55.693 -99.200 -91.000 HIS 126 0.900 6.696 6.774 67.131 -99.200 -91.000 PHE 129 1.000 8.067 1.562 58.171 -99.200 -91.000 TYR 147 0.840 18.095 12.733 70.702 -99.200 -91.000 TYR 150 0.840 19.838 18.059 67.020 -99.200 -91.000 HIS 151 0.900 18.007 17.011 72.568 -99.200 -91.000 TYR 165 0.840 42.601 12.244 77.012 -99.200 -91.000 PHE 166 1.000 37.112 6.649 75.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i0sB1 MET 1 HA -0.01 -0.08 0.20 -0.75 4.52 3.88 1i0sB1 MET 1 HB2 0.05 0.02 0.03 -0.04 2.15 2.21 1i0sB1 MET 1 HB3 0.06 -0.01 0.06 -0.04 2.03 2.10 1i0sB1 MET 1 HG2 0.19 -0.06 -0.28 -0.04 2.63 2.44 1i0sB1 MET 1 HG3 0.04 -0.01 -0.11 -0.04 2.56 2.45 1i0sB1 MET 1 HE3 0.14 -0.00 -0.04 -0.04 2.10 2.15 1i0sB1 ASP 2 H -0.07 0.14 0.07 -0.55 8.40 7.99 1i0sB1 ASP 2 HA -0.00 0.18 0.87 -0.75 4.63 4.93 1i0sB1 ASP 2 HB2 -0.03 0.11 0.07 -0.04 2.71 2.82 1i0sB1 ASP 2 HB3 -0.08 -0.01 0.19 -0.04 2.70 2.76 1i0sB1 VAL 3 H 0.06 0.30 0.17 -0.55 8.24 8.21 1i0sB1 VAL 3 HA 0.16 0.08 0.33 -0.75 4.13 3.95 1i0sB1 VAL 3 HB 0.16 0.09 0.12 -0.04 2.12 2.45 1i0sB1 VAL 3 HG13 0.18 0.01 -0.01 -0.04 0.97 1.12 1i0sB1 VAL 3 HG23 0.17 0.01 -0.02 -0.04 0.95 1.07 1i0sB1 GLU 4 H 0.06 0.08 -0.33 -0.55 8.60 7.86 1i0sB1 GLU 4 HA 0.46 0.08 0.34 -0.75 4.29 4.42 1i0sB1 GLU 4 HB2 0.10 0.02 0.06 -0.04 2.09 2.22 1i0sB1 GLU 4 HB3 0.03 0.00 -0.01 -0.04 1.99 1.97 1i0sB1 GLU 4 HG2 0.06 0.02 -0.18 -0.04 2.34 2.20 1i0sB1 GLU 4 HG3 0.13 0.01 0.05 -0.04 2.34 2.48 1i0sB1 ALA 5 H -0.22 0.48 -0.34 -0.55 8.40 7.78 1i0sB1 ALA 5 HA -0.10 0.07 0.41 -0.75 4.34 3.96 1i0sB1 ALA 5 HB3 -0.37 0.01 0.08 -0.04 1.41 1.09 1i0sB1 PHE 6 H -0.51 0.41 -0.20 -0.55 8.34 7.49 1i0sB1 PHE 6 HA -0.07 0.06 0.44 -0.75 4.62 4.29 1i0sB1 PHE 6 HB2 -0.39 0.12 0.10 -0.04 3.15 2.93 1i0sB1 PHE 6 HB3 -0.17 -0.03 0.08 -0.04 3.06 2.90 1i0sB1 PHE 6 HD2 -0.10 0.02 0.04 -0.04 7.28 7.20 1i0sB1 PHE 6 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 1i0sB1 PHE 6 HZ -0.03 0.01 -0.07 -0.04 7.32 7.18 1i0sB1 TYR 7 H 0.01 0.29 -0.39 -0.55 8.29 7.65 1i0sB1 TYR 7 HA 0.16 0.08 0.50 -0.75 4.56 4.55 1i0sB1 TYR 7 HB2 0.05 0.17 0.11 -0.04 3.06 3.34 1i0sB1 TYR 7 HB3 0.06 -0.03 0.12 -0.04 2.98 3.08 1i0sB1 TYR 7 HD2 0.08 -0.03 -0.01 -0.04 7.15 7.15 1i0sB1 TYR 7 HE2 0.09 -0.04 -0.10 -0.04 6.85 6.76 1i0sB1 LYS 8 H 0.08 0.38 -0.61 -0.55 8.42 7.71 1i0sB1 LYS 8 HA 0.09 0.07 0.60 -0.75 4.32 4.33 1i0sB1 LYS 8 HB2 0.01 0.19 0.10 -0.04 1.87 2.13 1i0sB1 LYS 8 HB3 0.02 -0.09 0.12 -0.04 1.79 1.80 1i0sB1 LYS 8 HG2 0.03 0.13 0.04 -0.04 1.46 1.62 1i0sB1 LYS 8 HG3 -0.00 -0.08 0.03 -0.04 1.46 1.37 1i0sB1 LYS 8 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1i0sB1 LYS 8 HD3 0.07 0.05 -0.14 -0.04 1.68 1.62 1i0sB1 LYS 8 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 1i0sB1 LYS 8 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 1i0sB1 ILE 9 H 0.12 0.33 -0.30 -0.55 8.25 7.85 1i0sB1 ILE 9 HA -0.04 0.01 0.60 -0.75 4.18 4.00 1i0sB1 ILE 9 HB 0.13 0.13 0.13 -0.04 1.89 2.24 1i0sB1 ILE 9 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.42 1i0sB1 ILE 9 HG13 0.06 0.01 0.04 -0.04 1.21 1.28 1i0sB1 ILE 9 HG23 -0.41 -0.01 -0.09 -0.04 0.93 0.38 1i0sB1 ILE 9 HD13 0.09 -0.01 0.03 -0.04 0.88 0.94 1i0sB1 SER 10 H -0.12 0.10 0.19 -0.55 8.46 8.08 1i0sB1 SER 10 HA 0.12 0.12 0.77 -0.75 4.49 4.74 1i0sB1 SER 10 HB2 -0.04 0.00 0.12 -0.04 3.95 3.99 1i0sB1 SER 10 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 1i0sB1 TYR 11 H 0.28 0.10 0.33 -0.55 8.29 8.44 1i0sB1 TYR 11 HA 0.11 0.20 0.88 -0.75 4.56 4.99 1i0sB1 TYR 11 HB2 0.05 -0.12 0.09 -0.04 3.06 3.03 1i0sB1 TYR 11 HB3 0.07 0.30 0.29 -0.04 2.98 3.60 1i0sB1 TYR 11 HD2 0.06 0.05 -0.11 -0.04 7.15 7.10 1i0sB1 TYR 11 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.75 1i0sB1 GLY 12 H 0.40 0.27 0.28 -0.55 8.43 8.83 1i0sB1 GLY 12 HA2 0.02 0.06 1.00 -0.51 4.01 4.59 1i0sB1 GLY 12 HA3 -0.15 0.06 0.44 -0.51 4.01 3.85 1i0sB1 LEU 13 H -0.51 0.36 0.31 -0.55 8.37 7.99 1i0sB1 LEU 13 HA -0.11 0.19 0.91 -0.75 4.35 4.58 1i0sB1 LEU 13 HB2 -0.04 -0.05 -0.26 -0.04 1.64 1.25 1i0sB1 LEU 13 HB3 -0.13 -0.01 0.05 -0.04 1.64 1.51 1i0sB1 LEU 13 HG -0.14 0.05 -0.01 -0.04 1.64 1.49 1i0sB1 LEU 13 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.82 1i0sB1 LEU 13 HD23 -0.38 -0.01 -0.08 -0.04 0.89 0.38 1i0sB1 TYR 14 H 0.06 0.55 0.38 -0.55 8.29 8.73 1i0sB1 TYR 14 HA -0.00 0.21 1.15 -0.75 4.56 5.17 1i0sB1 TYR 14 HB2 -0.01 -0.04 -0.12 -0.04 3.06 2.84 1i0sB1 TYR 14 HB3 0.00 0.06 0.04 -0.04 2.98 3.04 1i0sB1 TYR 14 HD2 0.03 0.13 -0.22 -0.04 7.15 7.05 1i0sB1 TYR 14 HE2 0.08 0.05 -0.06 -0.04 6.85 6.88 1i0sB1 ILE 15 H 0.07 0.47 0.38 -0.55 8.25 8.62 1i0sB1 ILE 15 HA -0.14 0.23 0.88 -0.75 4.18 4.40 1i0sB1 ILE 15 HB -0.17 -0.09 0.15 -0.04 1.89 1.73 1i0sB1 ILE 15 HG12 -0.35 0.05 -0.10 -0.04 1.49 1.04 1i0sB1 ILE 15 HG13 -0.08 -0.04 -0.10 -0.04 1.21 0.95 1i0sB1 ILE 15 HG23 -0.75 0.01 -0.17 -0.04 0.93 -0.02 1i0sB1 ILE 15 HD13 -0.35 0.01 -0.10 -0.04 0.88 0.40 1i0sB1 VAL 16 H -0.06 0.81 0.30 -0.55 8.24 8.75 1i0sB1 VAL 16 HA 0.00 0.29 1.04 -0.75 4.13 4.70 1i0sB1 VAL 16 HB -0.05 -0.01 0.10 -0.04 2.12 2.12 1i0sB1 VAL 16 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 1i0sB1 VAL 16 HG23 -0.08 -0.02 -0.14 -0.04 0.95 0.67 1i0sB1 THR 17 H 0.05 0.57 0.33 -0.55 8.28 8.69 1i0sB1 THR 17 HA 0.06 0.23 1.13 -0.75 4.39 5.06 1i0sB1 THR 17 HB 0.09 0.09 0.22 -0.04 4.32 4.68 1i0sB1 THR 17 HG23 0.04 -0.04 -0.16 -0.04 1.22 1.02 1i0sB1 SER 18 H 0.05 0.61 0.39 -0.55 8.46 8.97 1i0sB1 SER 18 HA 0.00 0.07 0.49 -0.75 4.49 4.30 1i0sB1 SER 18 HB2 -0.03 0.05 -0.31 -0.04 3.95 3.62 1i0sB1 SER 18 HB3 -0.02 -0.09 -0.17 -0.04 3.93 3.60 1i0sB1 GLU 19 H -0.03 0.35 0.08 -0.55 8.60 8.45 1i0sB1 GLU 19 HA -0.04 0.28 0.86 -0.75 4.29 4.63 1i0sB1 GLU 19 HB2 -0.06 -0.02 -0.21 -0.04 2.09 1.76 1i0sB1 GLU 19 HB3 -0.04 0.02 -0.07 -0.04 1.99 1.87 1i0sB1 GLU 19 HG2 -0.07 0.06 -0.49 -0.04 2.34 1.80 1i0sB1 GLU 19 HG3 -0.09 0.02 -0.17 -0.04 2.34 2.06 1i0sB1 SER 20 H -0.02 0.66 0.21 -0.55 8.46 8.77 1i0sB1 SER 20 HA -0.02 0.15 0.78 -0.75 4.49 4.64 1i0sB1 SER 20 HB2 -0.02 0.08 -0.09 -0.04 3.95 3.88 1i0sB1 SER 20 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 1i0sB1 ASN 21 H -0.01 0.22 0.13 -0.55 8.53 8.32 1i0sB1 ASN 21 HA -0.00 0.06 0.34 -0.75 4.76 4.40 1i0sB1 ASN 21 HB2 0.00 0.19 -0.02 -0.04 2.88 3.01 1i0sB1 ASN 21 HB3 0.00 0.01 0.20 -0.04 2.79 2.96 1i0sB1 ASN 21 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1i0sB1 ASN 21 HD22 0.01 0.02 -0.10 -0.04 7.74 7.63 1i0sB1 GLY 22 H -0.01 0.06 -0.27 -0.55 8.43 7.66 1i0sB1 GLY 22 HA2 -0.02 0.02 0.17 -0.51 4.01 3.68 1i0sB1 GLY 22 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1i0sB1 ARG 23 H -0.02 0.32 -0.52 -0.55 8.46 7.69 1i0sB1 ARG 23 HA -0.03 0.10 0.93 -0.75 4.34 4.59 1i0sB1 ARG 23 HB2 0.01 0.07 -0.08 -0.04 1.90 1.85 1i0sB1 ARG 23 HB3 0.00 0.10 0.10 -0.04 1.80 1.96 1i0sB1 ARG 23 HG2 0.04 0.10 -0.14 -0.04 1.67 1.63 1i0sB1 ARG 23 HG3 0.03 -0.09 0.10 -0.04 1.67 1.66 1i0sB1 ARG 23 HD2 0.03 0.01 -0.00 -0.04 3.22 3.22 1i0sB1 ARG 23 HD3 0.04 -0.13 0.05 -0.04 3.22 3.14 1i0sB1 LYS 24 H -0.13 0.10 0.15 -0.55 8.42 7.99 1i0sB1 LYS 24 HA -0.16 0.17 0.75 -0.75 4.32 4.32 1i0sB1 LYS 24 HB2 -0.77 -0.06 0.10 -0.04 1.87 1.09 1i0sB1 LYS 24 HB3 -1.04 0.08 0.03 -0.04 1.79 0.82 1i0sB1 LYS 24 HG2 -0.36 0.06 -0.02 -0.04 1.46 1.09 1i0sB1 LYS 24 HG3 -0.31 -0.03 -0.00 -0.04 1.46 1.07 1i0sB1 LYS 24 HD2 -1.35 0.00 -0.08 -0.04 1.69 0.23 1i0sB1 LYS 24 HD3 -0.51 -0.00 -0.09 -0.04 1.68 1.04 1i0sB1 LYS 24 HE2 -1.20 -0.01 -0.04 -0.04 2.99 1.70 1i0sB1 LYS 24 HE3 -0.88 0.03 -0.08 -0.04 2.99 2.02 1i0sB1 CYS 25 H 0.04 0.72 0.46 -0.55 8.50 9.17 1i0sB1 CYS 25 HA 0.24 0.17 0.83 -0.75 4.58 5.06 1i0sB1 CYS 25 HB2 0.05 0.03 -0.18 -0.04 2.97 2.84 1i0sB1 CYS 25 HB3 0.07 -0.06 -0.10 -0.04 2.97 2.84 1i0sB1 GLY 26 H 0.19 0.32 0.21 -0.55 8.43 8.61 1i0sB1 GLY 26 HA2 0.10 0.26 0.76 -0.51 4.01 4.62 1i0sB1 GLY 26 HA3 0.22 0.02 0.29 -0.51 4.01 4.02 1i0sB1 GLN 27 H -0.02 0.46 0.32 -0.55 8.47 8.69 1i0sB1 GLN 27 HA 0.09 0.38 0.89 -0.75 4.36 4.97 1i0sB1 GLN 27 HB2 0.05 -0.05 -0.05 -0.04 2.15 2.05 1i0sB1 GLN 27 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 1i0sB1 GLN 27 HG2 0.02 -0.19 -0.01 -0.04 2.40 2.18 1i0sB1 GLN 27 HG3 0.01 0.34 -0.26 -0.04 2.39 2.44 1i0sB1 GLN 27 HE21 0.00 -0.05 0.12 -0.04 6.97 7.00 1i0sB1 GLN 27 HE22 0.00 0.32 0.22 -0.04 7.69 8.19 1i0sB1 ILE 28 H 0.02 0.53 0.29 -0.55 8.25 8.54 1i0sB1 ILE 28 HA -0.05 0.23 0.79 -0.75 4.18 4.41 1i0sB1 ILE 28 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 1i0sB1 ILE 28 HG12 0.02 0.02 -0.14 -0.04 1.49 1.35 1i0sB1 ILE 28 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.06 1i0sB1 ILE 28 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.69 1i0sB1 ILE 28 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.74 1i0sB1 ALA 29 H 0.04 0.61 0.41 -0.55 8.40 8.91 1i0sB1 ALA 29 HA -0.00 0.11 0.70 -0.75 4.34 4.39 1i0sB1 ALA 29 HB3 0.01 0.00 -0.09 -0.04 1.41 1.29 1i0sB1 ASN 30 H -0.06 0.13 0.20 -0.55 8.53 8.25 1i0sB1 ASN 30 HA 0.20 0.28 1.03 -0.75 4.76 5.52 1i0sB1 ASN 30 HB2 -0.25 0.07 0.21 -0.04 2.88 2.87 1i0sB1 ASN 30 HB3 -0.29 -0.01 0.07 -0.04 2.79 2.51 1i0sB1 ASN 30 HD21 -1.39 0.02 -0.03 -0.04 7.03 5.59 1i0sB1 ASN 30 HD22 -2.29 -0.01 -0.00 -0.04 7.74 5.39 1i0sB1 THR 31 H 0.02 0.05 0.06 -0.55 8.28 7.86 1i0sB1 THR 31 HA 0.33 0.23 0.76 -0.75 4.39 4.95 1i0sB1 THR 31 HB 0.06 0.04 0.28 -0.04 4.32 4.66 1i0sB1 THR 31 HG23 0.26 0.01 -0.07 -0.04 1.22 1.38 1i0sB1 VAL 32 H 0.14 0.44 0.08 -0.55 8.24 8.35 1i0sB1 VAL 32 HA -0.21 0.39 0.92 -0.75 4.13 4.48 1i0sB1 VAL 32 HB -1.27 -0.04 -0.06 -0.04 2.12 0.72 1i0sB1 VAL 32 HG13 -0.37 0.00 -0.21 -0.04 0.97 0.36 1i0sB1 VAL 32 HG23 -0.33 -0.03 -0.33 -0.04 0.95 0.22 1i0sB1 PHE 33 H -0.37 0.55 0.27 -0.55 8.34 8.24 1i0sB1 PHE 33 HA -0.02 0.09 0.68 -0.75 4.62 4.62 1i0sB1 PHE 33 HB2 -0.01 0.00 0.02 -0.04 3.15 3.12 1i0sB1 PHE 33 HB3 -0.01 0.00 -0.15 -0.04 3.06 2.86 1i0sB1 PHE 33 HD2 -0.00 0.05 -0.43 -0.04 7.28 6.85 1i0sB1 PHE 33 HE2 -0.00 -0.00 -0.16 -0.04 7.38 7.17 1i0sB1 PHE 33 HZ -0.01 -0.00 -0.13 -0.04 7.32 7.13 1i0sB1 GLN 34 H 0.15 0.15 0.15 -0.55 8.47 8.38 1i0sB1 GLN 34 HA 0.03 0.13 0.86 -0.75 4.36 4.63 1i0sB1 GLN 34 HB2 0.05 -0.04 0.08 -0.04 2.15 2.20 1i0sB1 GLN 34 HB3 0.07 -0.01 0.12 -0.04 2.02 2.16 1i0sB1 GLN 34 HG2 0.05 -0.02 -0.25 -0.04 2.40 2.14 1i0sB1 GLN 34 HG3 0.03 0.09 0.12 -0.04 2.39 2.59 1i0sB1 GLN 34 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.87 1i0sB1 GLN 34 HE22 0.02 0.40 0.04 -0.04 7.69 8.11 1i0sB1 LEU 35 H 0.04 0.55 0.35 -0.55 8.37 8.76 1i0sB1 LEU 35 HA 0.18 0.13 0.70 -0.75 4.35 4.61 1i0sB1 LEU 35 HB2 0.03 -0.03 0.03 -0.04 1.64 1.64 1i0sB1 LEU 35 HB3 0.08 -0.00 -0.05 -0.04 1.64 1.62 1i0sB1 LEU 35 HG -0.05 0.01 -0.16 -0.04 1.64 1.39 1i0sB1 LEU 35 HD13 -0.05 -0.01 -0.31 -0.04 0.93 0.52 1i0sB1 LEU 35 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.89 1i0sB1 THR 36 H 0.03 0.21 0.28 -0.55 8.28 8.26 1i0sB1 THR 36 HA 0.03 0.19 0.80 -0.75 4.39 4.66 1i0sB1 THR 36 HB 0.02 -0.11 0.02 -0.04 4.32 4.21 1i0sB1 THR 36 HG23 0.03 0.00 -0.24 -0.04 1.22 0.97 1i0sB1 SER 37 H 0.01 0.09 0.11 -0.55 8.46 8.12 1i0sB1 SER 37 HA 0.01 0.15 0.81 -0.75 4.49 4.71 1i0sB1 SER 37 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 1i0sB1 SER 37 HB3 0.01 0.02 -0.07 -0.04 3.93 3.86 1i0sB1 LYS 38 H 0.01 0.03 -0.05 -0.55 8.42 7.86 1i0sB1 LYS 38 HA 0.00 0.15 0.86 -0.75 4.32 4.58 1i0sB1 LYS 38 HB2 0.00 -0.01 0.18 -0.04 1.87 2.00 1i0sB1 LYS 38 HB3 0.00 0.04 0.07 -0.04 1.79 1.87 1i0sB1 LYS 38 HG2 0.00 0.12 -0.19 -0.04 1.46 1.35 1i0sB1 LYS 38 HG3 0.01 -0.11 -0.23 -0.04 1.46 1.08 1i0sB1 LYS 38 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1i0sB1 LYS 38 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1i0sB1 LYS 38 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1i0sB1 LYS 38 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1i0sB1 PRO 39 HA -0.00 0.14 0.22 -0.51 4.44 4.29 1i0sB1 PRO 39 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1i0sB1 PRO 39 HB3 -0.01 0.02 0.05 -0.04 2.02 2.05 1i0sB1 PRO 39 HG2 -0.00 0.02 -0.23 -0.04 2.03 1.78 1i0sB1 PRO 39 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.02 1i0sB1 PRO 39 HD2 0.00 0.08 0.32 -0.04 3.68 4.05 1i0sB1 PRO 39 HD3 -0.00 0.10 0.07 -0.04 3.65 3.78 1i0sB1 VAL 40 H -0.01 0.14 0.03 -0.55 8.24 7.85 1i0sB1 VAL 40 HA 0.00 0.25 0.41 -0.75 4.13 4.05 1i0sB1 VAL 40 HB -0.01 -0.01 0.16 -0.04 2.12 2.21 1i0sB1 VAL 40 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1i0sB1 VAL 40 HG23 0.00 0.01 0.09 -0.04 0.95 1.02 1i0sB1 GLN 41 H 0.01 0.38 0.32 -0.55 8.47 8.63 1i0sB1 GLN 41 HA -0.01 0.31 1.06 -0.75 4.36 4.97 1i0sB1 GLN 41 HB2 0.01 -0.14 0.07 -0.04 2.15 2.05 1i0sB1 GLN 41 HB3 0.01 -0.00 -0.08 -0.04 2.02 1.90 1i0sB1 GLN 41 HG2 -0.00 0.02 -0.20 -0.04 2.40 2.18 1i0sB1 GLN 41 HG3 0.00 0.09 -0.57 -0.04 2.39 1.88 1i0sB1 GLN 41 HE21 0.01 0.00 -0.11 -0.04 6.97 6.83 1i0sB1 GLN 41 HE22 0.01 -0.04 -0.13 -0.04 7.69 7.49 1i0sB1 ILE 42 H 0.01 0.78 0.33 -0.55 8.25 8.82 1i0sB1 ILE 42 HA -0.04 0.15 1.01 -0.75 4.18 4.55 1i0sB1 ILE 42 HB 0.10 -0.02 -0.05 -0.04 1.89 1.88 1i0sB1 ILE 42 HG12 -0.01 -0.05 -0.31 -0.04 1.49 1.08 1i0sB1 ILE 42 HG13 0.00 -0.01 -0.17 -0.04 1.21 0.99 1i0sB1 ILE 42 HG23 0.01 0.01 -0.27 -0.04 0.93 0.63 1i0sB1 ILE 42 HD13 0.01 0.02 -0.15 -0.04 0.88 0.72 1i0sB1 ALA 43 H -0.36 0.77 0.36 -0.55 8.40 8.63 1i0sB1 ALA 43 HA -0.15 0.39 1.11 -0.75 4.34 4.94 1i0sB1 ALA 43 HB3 -0.87 -0.02 -0.03 -0.04 1.41 0.44 1i0sB1 VAL 44 H -0.21 0.59 0.31 -0.55 8.24 8.38 1i0sB1 VAL 44 HA -0.24 0.32 0.94 -0.75 4.13 4.39 1i0sB1 VAL 44 HB -0.31 0.01 -0.03 -0.04 2.12 1.75 1i0sB1 VAL 44 HG13 -0.49 -0.01 -0.26 -0.04 0.97 0.17 1i0sB1 VAL 44 HG23 -0.75 -0.00 -0.05 -0.04 0.95 0.11 1i0sB1 CYS 45 H -0.03 0.56 0.23 -0.55 8.50 8.71 1i0sB1 CYS 45 HA 0.04 0.26 1.06 -0.75 4.58 5.18 1i0sB1 CYS 45 HB2 0.07 -0.00 -0.02 -0.04 2.97 2.97 1i0sB1 CYS 45 HB3 0.06 -0.04 0.14 -0.04 2.97 3.08 1i0sB1 LEU 46 H 0.18 0.60 0.27 -0.55 8.37 8.88 1i0sB1 LEU 46 HA 0.13 0.15 0.96 -0.75 4.35 4.83 1i0sB1 LEU 46 HB2 0.41 0.03 0.01 -0.04 1.64 2.05 1i0sB1 LEU 46 HB3 0.17 -0.01 -0.04 -0.04 1.64 1.72 1i0sB1 LEU 46 HG 0.05 -0.04 -0.45 -0.04 1.64 1.16 1i0sB1 LEU 46 HD13 -0.10 -0.01 -0.25 -0.04 0.93 0.53 1i0sB1 LEU 46 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 1i0sB1 ASN 47 H -0.06 0.16 0.17 -0.55 8.53 8.26 1i0sB1 ASN 47 HA -0.94 0.14 0.53 -0.75 4.76 3.74 1i0sB1 ASN 47 HB2 -0.34 0.06 0.14 -0.04 2.88 2.70 1i0sB1 ASN 47 HB3 -0.16 -0.03 0.15 -0.04 2.79 2.70 1i0sB1 ASN 47 HD21 -0.11 0.03 0.02 -0.04 7.03 6.93 1i0sB1 ASN 47 HD22 -0.15 0.01 0.02 -0.04 7.74 7.58 1i0sB1 LYS 48 H -0.38 0.66 0.42 -0.55 8.42 8.57 1i0sB1 LYS 48 HA -1.41 0.04 0.34 -0.75 4.32 2.53 1i0sB1 LYS 48 HB2 -0.24 0.08 0.13 -0.04 1.87 1.80 1i0sB1 LYS 48 HB3 -0.28 -0.00 0.03 -0.04 1.79 1.49 1i0sB1 LYS 48 HG2 -0.44 -0.03 -0.07 -0.04 1.46 0.87 1i0sB1 LYS 48 HG3 -0.26 -0.07 -0.21 -0.04 1.46 0.89 1i0sB1 LYS 48 HD2 -0.10 0.11 -0.02 -0.04 1.69 1.64 1i0sB1 LYS 48 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 1i0sB1 LYS 48 HE2 -0.01 -0.08 -0.15 -0.04 2.99 2.72 1i0sB1 LYS 48 HE3 -0.04 0.00 -0.32 -0.04 2.99 2.60 1i0sB1 GLU 49 H -0.20 0.02 -0.40 -0.55 8.60 7.47 1i0sB1 GLU 49 HA -0.07 0.20 0.62 -0.75 4.29 4.29 1i0sB1 GLU 49 HB2 -0.08 -0.04 0.03 -0.04 2.09 1.96 1i0sB1 GLU 49 HB3 -0.04 0.02 0.13 -0.04 1.99 2.06 1i0sB1 GLU 49 HG2 -0.05 0.05 -0.00 -0.04 2.34 2.29 1i0sB1 GLU 49 HG3 -0.09 -0.05 -0.06 -0.04 2.34 2.09 1i0sB1 ASN 50 H -0.05 0.44 -0.28 -0.55 8.53 8.09 1i0sB1 ASN 50 HA 0.02 0.22 0.73 -0.75 4.76 4.98 1i0sB1 ASN 50 HB2 0.07 0.03 0.12 -0.04 2.88 3.06 1i0sB1 ASN 50 HB3 0.04 -0.12 0.06 -0.04 2.79 2.74 1i0sB1 ASN 50 HD21 -0.00 0.04 0.08 -0.04 7.03 7.11 1i0sB1 ASN 50 HD22 0.02 -0.03 0.07 -0.04 7.74 7.76 1i0sB1 ASP 51 H 0.04 0.30 0.22 -0.55 8.40 8.41 1i0sB1 ASP 51 HA 0.05 0.12 0.43 -0.75 4.63 4.48 1i0sB1 ASP 51 HB2 0.05 0.04 0.16 -0.04 2.71 2.92 1i0sB1 ASP 51 HB3 0.05 -0.00 0.03 -0.04 2.70 2.74 1i0sB1 THR 52 H 0.05 0.14 -0.18 -0.55 8.28 7.75 1i0sB1 THR 52 HA 0.02 0.07 0.30 -0.75 4.39 4.02 1i0sB1 THR 52 HB 0.02 -0.01 -0.07 -0.04 4.32 4.22 1i0sB1 THR 52 HG23 -0.03 0.03 -0.28 -0.04 1.22 0.90 1i0sB1 HIS 53 H 0.13 0.09 -0.39 -0.55 8.41 7.69 1i0sB1 HIS 53 HA 0.03 0.02 0.29 -0.75 4.63 4.21 1i0sB1 HIS 53 HB2 0.06 -0.04 -0.12 -0.04 3.26 3.12 1i0sB1 HIS 53 HB3 0.03 0.26 0.06 -0.04 3.20 3.51 1i0sB1 HIS 53 HD2 0.17 0.05 -0.19 -0.04 6.97 6.96 1i0sB1 HIS 53 HE1 0.08 0.01 -0.10 -0.04 7.75 7.70 1i0sB1 ASN 54 H 0.16 0.40 -0.25 -0.55 8.53 8.29 1i0sB1 ASN 54 HA 0.09 0.04 0.42 -0.75 4.76 4.55 1i0sB1 ASN 54 HB2 0.07 0.08 0.08 -0.04 2.88 3.07 1i0sB1 ASN 54 HB3 0.07 -0.03 0.02 -0.04 2.79 2.81 1i0sB1 ASN 54 HD21 0.06 0.05 -0.07 -0.04 7.03 7.02 1i0sB1 ASN 54 HD22 0.06 -0.06 -0.04 -0.04 7.74 7.66 1i0sB1 ALA 55 H -0.01 0.49 -0.24 -0.55 8.40 8.10 1i0sB1 ALA 55 HA -0.02 0.01 0.36 -0.75 4.34 3.93 1i0sB1 ALA 55 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.32 1i0sB1 VAL 56 H -0.21 0.55 -0.25 -0.55 8.24 7.78 1i0sB1 VAL 56 HA -0.18 0.11 0.50 -0.75 4.13 3.80 1i0sB1 VAL 56 HB -0.93 0.09 0.06 -0.04 2.12 1.30 1i0sB1 VAL 56 HG13 -0.83 -0.02 -0.22 -0.04 0.97 -0.15 1i0sB1 VAL 56 HG23 -0.27 0.06 -0.05 -0.04 0.95 0.65 1i0sB1 LYS 57 H -0.23 0.47 -0.17 -0.55 8.42 7.94 1i0sB1 LYS 57 HA 0.09 0.01 0.38 -0.75 4.32 4.05 1i0sB1 LYS 57 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 1i0sB1 LYS 57 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 1i0sB1 LYS 57 HG2 0.08 0.03 -0.07 -0.04 1.46 1.45 1i0sB1 LYS 57 HG3 0.16 -0.05 0.02 -0.04 1.46 1.56 1i0sB1 LYS 57 HD2 0.17 -0.03 -0.05 -0.04 1.69 1.73 1i0sB1 LYS 57 HD3 0.14 0.01 -0.05 -0.04 1.68 1.74 1i0sB1 LYS 57 HE2 0.10 -0.02 -0.04 -0.04 2.99 2.98 1i0sB1 LYS 57 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 1i0sB1 GLU 58 H -0.04 0.39 -0.30 -0.55 8.60 8.10 1i0sB1 GLU 58 HA 0.01 0.07 0.55 -0.75 4.29 4.17 1i0sB1 GLU 58 HB2 -0.01 0.04 0.17 -0.04 2.09 2.24 1i0sB1 GLU 58 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 1i0sB1 GLU 58 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1i0sB1 GLU 58 HG3 0.02 0.07 0.02 -0.04 2.34 2.40 1i0sB1 SER 59 H -0.04 0.50 0.04 -0.55 8.46 8.41 1i0sB1 SER 59 HA -0.02 0.08 0.61 -0.75 4.49 4.41 1i0sB1 SER 59 HB2 -0.03 -0.03 0.18 -0.04 3.95 4.03 1i0sB1 SER 59 HB3 -0.03 0.01 0.26 -0.04 3.93 4.13 1i0sB1 GLY 60 H -0.05 0.52 -0.08 -0.55 8.43 8.28 1i0sB1 GLY 60 HA2 -0.00 0.02 0.33 -0.51 4.01 3.86 1i0sB1 GLY 60 HA3 -0.01 0.09 0.51 -0.51 4.01 4.09 1i0sB1 ALA 61 H -0.05 0.23 0.03 -0.55 8.40 8.06 1i0sB1 ALA 61 HA -0.11 0.07 0.76 -0.75 4.34 4.31 1i0sB1 ALA 61 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 1i0sB1 PHE 62 H -0.36 0.59 0.33 -0.55 8.34 8.35 1i0sB1 PHE 62 HA -0.09 0.24 0.67 -0.75 4.62 4.69 1i0sB1 PHE 62 HB2 -0.12 0.07 0.14 -0.04 3.15 3.20 1i0sB1 PHE 62 HB3 -0.20 0.04 -0.11 -0.04 3.06 2.75 1i0sB1 PHE 62 HD2 -0.13 0.04 -0.43 -0.04 7.28 6.72 1i0sB1 PHE 62 HE2 -0.06 -0.03 -0.37 -0.04 7.38 6.89 1i0sB1 PHE 62 HZ -0.07 0.16 -0.21 -0.04 7.32 7.16 1i0sB1 GLY 63 H 0.15 0.60 0.37 -0.55 8.43 9.00 1i0sB1 GLY 63 HA2 0.01 0.27 1.08 -0.51 4.01 4.86 1i0sB1 GLY 63 HA3 0.05 0.02 0.31 -0.51 4.01 3.87 1i0sB1 VAL 64 H 0.06 0.55 0.37 -0.55 8.24 8.67 1i0sB1 VAL 64 HA 0.07 0.32 1.08 -0.75 4.13 4.85 1i0sB1 VAL 64 HB 0.07 -0.09 0.08 -0.04 2.12 2.14 1i0sB1 VAL 64 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.68 1i0sB1 VAL 64 HG23 0.16 -0.00 -0.29 -0.04 0.95 0.78 1i0sB1 SER 65 H 0.07 0.70 0.37 -0.55 8.46 9.06 1i0sB1 SER 65 HA 0.08 0.25 1.08 -0.75 4.49 5.15 1i0sB1 SER 65 HB2 0.03 -0.15 0.23 -0.04 3.95 4.01 1i0sB1 SER 65 HB3 0.07 0.11 0.01 -0.04 3.93 4.09 1i0sB1 VAL 66 H 0.11 0.62 0.29 -0.55 8.24 8.71 1i0sB1 VAL 66 HA 0.15 0.14 0.80 -0.75 4.13 4.47 1i0sB1 VAL 66 HB 0.09 -0.17 0.25 -0.04 2.12 2.25 1i0sB1 VAL 66 HG13 0.03 0.02 -0.00 -0.04 0.97 0.98 1i0sB1 VAL 66 HG23 0.25 0.02 -0.09 -0.04 0.95 1.09 1i0sB1 LEU 67 H -0.09 0.48 0.40 -0.55 8.37 8.62 1i0sB1 LEU 67 HA 0.05 0.24 0.63 -0.75 4.35 4.51 1i0sB1 LEU 67 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 1i0sB1 LEU 67 HB3 0.03 0.05 0.06 -0.04 1.64 1.74 1i0sB1 LEU 67 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1i0sB1 LEU 67 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.67 1i0sB1 LEU 67 HD23 0.18 0.00 -0.15 -0.04 0.89 0.89 1i0sB1 GLU 68 H 0.04 0.58 0.34 -0.55 8.60 9.01 1i0sB1 GLU 68 HA 0.02 0.19 0.71 -0.75 4.29 4.45 1i0sB1 GLU 68 HB2 0.02 -0.03 0.03 -0.04 2.09 2.08 1i0sB1 GLU 68 HB3 0.03 0.03 -0.09 -0.04 1.99 1.92 1i0sB1 GLU 68 HG2 0.06 0.18 0.10 -0.04 2.34 2.64 1i0sB1 GLU 68 HG3 0.01 -0.20 -0.25 -0.04 2.34 1.85 1i0sB1 LEU 69 H 0.02 0.69 0.06 -0.55 8.37 8.59 1i0sB1 LEU 69 HA 0.02 -0.01 0.22 -0.75 4.35 3.82 1i0sB1 LEU 69 HB2 0.02 0.09 -0.15 -0.04 1.64 1.57 1i0sB1 LEU 69 HB3 0.02 -0.07 0.05 -0.04 1.64 1.59 1i0sB1 LEU 69 HG 0.02 0.05 -0.25 -0.04 1.64 1.41 1i0sB1 LEU 69 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 1i0sB1 LEU 69 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1i0sB1 GLU 70 H 0.01 0.03 -0.27 -0.55 8.60 7.82 1i0sB1 GLU 70 HA -0.01 0.18 0.49 -0.75 4.29 4.20 1i0sB1 GLU 70 HB2 0.00 -0.04 -0.00 -0.04 2.09 2.01 1i0sB1 GLU 70 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 1i0sB1 GLU 70 HG2 0.01 -0.08 -0.04 -0.04 2.34 2.18 1i0sB1 GLU 70 HG3 0.01 0.01 -0.00 -0.04 2.34 2.32 1i0sB1 THR 71 H -0.04 0.49 -0.50 -0.55 8.28 7.68 1i0sB1 THR 71 HA -0.48 -0.01 0.34 -0.75 4.39 3.48 1i0sB1 THR 71 HB 0.00 0.00 0.03 -0.04 4.32 4.31 1i0sB1 THR 71 HG23 0.03 0.01 -0.14 -0.04 1.22 1.09 1i0sB1 PRO 72 HA -0.03 0.15 0.57 -0.51 4.44 4.62 1i0sB1 PRO 72 HB2 0.03 -0.16 0.06 -0.04 2.28 2.17 1i0sB1 PRO 72 HB3 -0.03 0.11 0.15 -0.04 2.02 2.21 1i0sB1 PRO 72 HG2 -0.07 -0.08 0.13 -0.04 2.03 1.96 1i0sB1 PRO 72 HG3 -0.07 0.09 0.10 -0.04 2.03 2.10 1i0sB1 PRO 72 HD2 -1.33 0.02 0.23 -0.04 3.68 2.55 1i0sB1 PRO 72 HD3 -0.35 0.28 0.21 -0.04 3.65 3.75 1i0sB1 MET 73 H 0.02 0.22 0.18 -0.55 8.47 8.34 1i0sB1 MET 73 HA 0.11 0.11 0.36 -0.75 4.52 4.34 1i0sB1 MET 73 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 1i0sB1 MET 73 HB3 0.03 0.03 0.03 -0.04 2.03 2.08 1i0sB1 MET 73 HG2 0.01 0.01 0.08 -0.04 2.63 2.70 1i0sB1 MET 73 HG3 -0.03 0.08 0.03 -0.04 2.56 2.61 1i0sB1 MET 73 HE3 0.09 0.03 -0.05 -0.04 2.10 2.13 1i0sB1 GLU 74 H 0.06 0.08 -0.23 -0.55 8.60 7.97 1i0sB1 GLU 74 HA 0.04 0.11 0.40 -0.75 4.29 4.09 1i0sB1 GLU 74 HB2 0.07 0.07 -0.01 -0.04 2.09 2.19 1i0sB1 GLU 74 HB3 0.05 0.03 0.06 -0.04 1.99 2.09 1i0sB1 GLU 74 HG2 0.11 -0.07 -0.03 -0.04 2.34 2.31 1i0sB1 GLU 74 HG3 0.08 0.07 -0.03 -0.04 2.34 2.42 1i0sB1 PHE 75 H 0.20 0.16 -0.33 -0.55 8.34 7.83 1i0sB1 PHE 75 HA 0.06 0.10 0.36 -0.75 4.62 4.39 1i0sB1 PHE 75 HB2 0.07 -0.06 0.06 -0.04 3.15 3.18 1i0sB1 PHE 75 HB3 -0.01 0.15 0.06 -0.04 3.06 3.21 1i0sB1 PHE 75 HD2 0.13 0.01 -0.13 -0.04 7.28 7.25 1i0sB1 PHE 75 HE2 0.15 0.01 -0.10 -0.04 7.38 7.39 1i0sB1 PHE 75 HZ 0.16 -0.02 -0.10 -0.04 7.32 7.33 1i0sB1 ILE 76 H 0.17 0.39 -0.18 -0.55 8.25 8.08 1i0sB1 ILE 76 HA 0.03 0.02 0.32 -0.75 4.18 3.80 1i0sB1 ILE 76 HB 0.10 0.10 0.07 -0.04 1.89 2.12 1i0sB1 ILE 76 HG12 0.05 -0.04 -0.08 -0.04 1.49 1.38 1i0sB1 ILE 76 HG13 0.17 0.03 -0.10 -0.04 1.21 1.27 1i0sB1 ILE 76 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.63 1i0sB1 ILE 76 HD13 0.11 -0.01 -0.14 -0.04 0.88 0.80 1i0sB1 GLY 77 H -0.00 0.48 -0.35 -0.55 8.43 8.01 1i0sB1 GLY 77 HA2 -0.21 -0.03 0.31 -0.51 4.01 3.56 1i0sB1 GLY 77 HA3 -0.13 0.05 0.26 -0.51 4.01 3.69 1i0sB1 ARG 78 H -0.15 0.39 -0.36 -0.55 8.46 7.78 1i0sB1 ARG 78 HA -0.08 -0.01 0.36 -0.75 4.34 3.86 1i0sB1 ARG 78 HB2 -0.83 0.05 0.05 -0.04 1.90 1.14 1i0sB1 ARG 78 HB3 -0.65 0.09 0.14 -0.04 1.80 1.33 1i0sB1 ARG 78 HG2 -0.11 -0.07 0.07 -0.04 1.67 1.51 1i0sB1 ARG 78 HG3 -0.16 0.08 0.23 -0.04 1.67 1.78 1i0sB1 ARG 78 HD2 0.01 -0.13 -0.04 -0.04 3.22 3.03 1i0sB1 ARG 78 HD3 -0.34 -0.04 0.02 -0.04 3.22 2.82 1i0sB1 PHE 79 H -0.09 0.43 -0.40 -0.55 8.34 7.72 1i0sB1 PHE 79 HA -0.14 0.23 0.88 -0.75 4.62 4.83 1i0sB1 PHE 79 HB2 -0.20 0.08 0.02 -0.04 3.15 3.01 1i0sB1 PHE 79 HB3 -0.15 -0.18 -0.03 -0.04 3.06 2.65 1i0sB1 PHE 79 HD2 -0.40 0.07 -0.15 -0.04 7.28 6.76 1i0sB1 PHE 79 HE2 -1.09 -0.03 -0.16 -0.04 7.38 6.06 1i0sB1 PHE 79 HZ -0.58 -0.02 -0.17 -0.04 7.32 6.51 1i0sB1 GLY 80 H -0.28 0.54 -0.27 -0.55 8.43 7.88 1i0sB1 GLY 80 HA2 -0.06 0.12 0.95 -0.51 4.01 4.50 1i0sB1 GLY 80 HA3 -0.19 -0.00 0.32 -0.51 4.01 3.62 1i0sB1 PHE 81 H -0.04 0.20 -0.12 -0.55 8.34 7.83 1i0sB1 PHE 81 HA -0.01 0.09 0.72 -0.75 4.62 4.66 1i0sB1 PHE 81 HB2 -0.05 0.04 -0.04 -0.04 3.15 3.06 1i0sB1 PHE 81 HB3 -0.02 -0.00 -0.10 -0.04 3.06 2.90 1i0sB1 PHE 81 HD2 -0.06 0.02 0.03 -0.04 7.28 7.23 1i0sB1 PHE 81 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.22 1i0sB1 PHE 81 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.18 1i0sB1 ARG 82 H 0.15 0.15 0.18 -0.55 8.46 8.39 1i0sB1 ARG 82 HA 0.06 0.04 0.41 -0.75 4.34 4.09 1i0sB1 LYS 83 H 0.09 0.11 -0.14 -0.55 8.42 7.93 1i0sB1 LYS 83 HA 0.04 0.18 0.89 -0.75 4.32 4.67 1i0sB1 LYS 83 HB2 0.02 0.02 -0.11 -0.04 1.87 1.76 1i0sB1 LYS 83 HB3 0.00 -0.03 0.09 -0.04 1.79 1.82 1i0sB1 LYS 83 HG2 -0.00 -0.02 -0.04 -0.04 1.46 1.37 1i0sB1 LYS 83 HG3 -0.01 -0.03 -0.21 -0.04 1.46 1.18 1i0sB1 LYS 83 HD2 0.02 0.03 0.10 -0.04 1.69 1.80 1i0sB1 LYS 83 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 1i0sB1 LYS 83 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1i0sB1 LYS 83 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 1i0sB1 SER 84 H 0.03 0.34 0.14 -0.55 8.46 8.43 1i0sB1 SER 84 HA -0.05 0.04 0.56 -0.75 4.49 4.28 1i0sB1 SER 84 HB2 -0.04 -0.02 0.07 -0.04 3.95 3.92 1i0sB1 SER 84 HB3 0.02 0.05 -0.18 -0.04 3.93 3.78 1i0sB1 SER 85 H -0.00 0.10 0.16 -0.55 8.46 8.17 1i0sB1 SER 85 HA 0.04 0.19 0.58 -0.75 4.49 4.55 1i0sB1 SER 85 HB2 0.06 -0.02 0.20 -0.04 3.95 4.16 1i0sB1 SER 85 HB3 0.02 0.10 0.14 -0.04 3.93 4.16 1i0sB1 GLU 86 H 0.09 0.18 0.22 -0.55 8.60 8.54 1i0sB1 GLU 86 HA 0.20 0.22 0.48 -0.75 4.29 4.43 1i0sB1 GLU 86 HB2 0.08 0.09 0.21 -0.04 2.09 2.43 1i0sB1 GLU 86 HB3 0.11 -0.06 0.18 -0.04 1.99 2.18 1i0sB1 GLU 86 HG2 0.09 -0.03 -0.11 -0.04 2.34 2.24 1i0sB1 GLU 86 HG3 0.05 0.17 0.15 -0.04 2.34 2.67 1i0sB1 PHE 87 H 0.23 0.07 -0.07 -0.55 8.34 8.02 1i0sB1 PHE 87 HA 0.08 0.08 0.41 -0.75 4.62 4.44 1i0sB1 PHE 87 HB2 0.03 0.03 0.10 -0.04 3.15 3.26 1i0sB1 PHE 87 HB3 0.01 -0.04 0.06 -0.04 3.06 3.05 1i0sB1 PHE 87 HD2 0.02 0.01 -0.17 -0.04 7.28 7.09 1i0sB1 PHE 87 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1i0sB1 PHE 87 HZ 0.02 0.02 -0.03 -0.04 7.32 7.30 1i0sB1 GLU 88 H 0.16 -0.03 -0.35 -0.55 8.60 7.84 1i0sB1 GLU 88 HA 0.06 0.07 0.36 -0.75 4.29 4.03 1i0sB1 GLU 88 HB2 -0.00 0.07 0.10 -0.04 2.09 2.22 1i0sB1 GLU 88 HB3 -0.05 0.10 0.04 -0.04 1.99 2.03 1i0sB1 GLU 88 HG2 0.06 0.07 0.05 -0.04 2.34 2.47 1i0sB1 GLU 88 HG3 0.10 -0.12 0.06 -0.04 2.34 2.34 1i0sB1 LYS 89 H -0.07 0.24 -0.36 -0.55 8.42 7.68 1i0sB1 LYS 89 HA -0.61 0.19 0.56 -0.75 4.32 3.70 1i0sB1 LYS 89 HB2 -0.20 0.01 0.10 -0.04 1.87 1.74 1i0sB1 LYS 89 HB3 -1.04 -0.07 -0.10 -0.04 1.79 0.54 1i0sB1 LYS 89 HG2 -0.31 0.21 0.03 -0.04 1.46 1.34 1i0sB1 LYS 89 HG3 -0.09 0.06 -0.06 -0.04 1.46 1.34 1i0sB1 LYS 89 HD2 0.11 -0.05 0.00 -0.04 1.69 1.71 1i0sB1 LYS 89 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1i0sB1 LYS 89 HE2 0.09 -0.10 0.14 -0.04 2.99 3.08 1i0sB1 LYS 89 HE3 0.03 0.04 0.05 -0.04 2.99 3.06 1i0sB1 PHE 90 H 0.04 0.51 0.03 -0.55 8.34 8.36 1i0sB1 PHE 90 HA -0.05 0.26 0.88 -0.75 4.62 4.95 1i0sB1 PHE 90 HB2 -0.08 0.03 0.01 -0.04 3.15 3.07 1i0sB1 PHE 90 HB3 -0.05 -0.05 0.02 -0.04 3.06 2.94 1i0sB1 PHE 90 HD2 -0.09 0.08 -0.06 -0.04 7.28 7.17 1i0sB1 PHE 90 HE2 -0.02 0.00 -0.34 -0.04 7.38 6.99 1i0sB1 PHE 90 HZ 0.05 0.15 -0.38 -0.04 7.32 7.11 1i0sB1 ASP 91 H -0.29 0.57 -0.01 -0.55 8.40 8.12 1i0sB1 ASP 91 HA -0.19 -0.05 0.45 -0.75 4.63 4.09 1i0sB1 ASP 91 HB2 -1.77 -0.05 0.15 -0.04 2.71 1.00 1i0sB1 ASP 91 HB3 -0.69 0.07 0.10 -0.04 2.70 2.14 1i0sB1 GLY 92 H 0.01 0.10 0.21 -0.55 8.43 8.21 1i0sB1 GLY 92 HA2 0.04 -0.04 0.32 -0.51 4.01 3.81 1i0sB1 GLY 92 HA3 0.02 0.10 0.50 -0.51 4.01 4.12 1i0sB1 VAL 93 H 0.16 0.53 -0.26 -0.55 8.24 8.12 1i0sB1 VAL 93 HA 0.24 0.08 0.74 -0.75 4.13 4.44 1i0sB1 VAL 93 HB 0.36 0.04 0.02 -0.04 2.12 2.51 1i0sB1 VAL 93 HG13 0.47 -0.02 -0.18 -0.04 0.97 1.20 1i0sB1 VAL 93 HG23 0.13 0.06 -0.22 -0.04 0.95 0.89 1i0sB1 GLU 94 H 0.15 0.11 0.14 -0.55 8.60 8.46 1i0sB1 GLU 94 HA 0.06 0.14 0.60 -0.75 4.29 4.34 1i0sB1 GLU 94 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 1i0sB1 GLU 94 HB3 0.02 -0.10 0.18 -0.04 1.99 2.04 1i0sB1 GLU 94 HG2 0.03 -0.11 -0.37 -0.04 2.34 1.85 1i0sB1 GLU 94 HG3 -0.01 0.08 -0.06 -0.04 2.34 2.30 1i0sB1 TYR 95 H -0.12 0.37 0.27 -0.55 8.29 8.26 1i0sB1 TYR 95 HA 0.07 0.04 0.72 -0.75 4.56 4.64 1i0sB1 TYR 95 HB2 0.10 0.01 -0.31 -0.04 3.06 2.82 1i0sB1 TYR 95 HB3 0.20 0.01 -0.42 -0.04 2.98 2.73 1i0sB1 TYR 95 HD2 0.09 0.12 -0.28 -0.04 7.15 7.04 1i0sB1 TYR 95 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 1i0sB1 LYS 96 H 0.21 0.53 0.28 -0.55 8.42 8.89 1i0sB1 LYS 96 HA -0.12 0.16 0.64 -0.75 4.32 4.25 1i0sB1 LYS 96 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 1i0sB1 LYS 96 HB3 -0.03 0.05 -0.09 -0.04 1.79 1.68 1i0sB1 LYS 96 HG2 0.05 0.04 -0.04 -0.04 1.46 1.47 1i0sB1 LYS 96 HG3 0.04 -0.04 -0.33 -0.04 1.46 1.09 1i0sB1 LYS 96 HD2 0.00 0.03 -0.11 -0.04 1.69 1.56 1i0sB1 LYS 96 HD3 0.00 0.01 -0.12 -0.04 1.68 1.54 1i0sB1 LYS 96 HE2 0.03 0.00 -0.15 -0.04 2.99 2.83 1i0sB1 LYS 96 HE3 0.02 -0.04 -0.16 -0.04 2.99 2.76 1i0sB1 THR 97 H 0.02 0.21 0.09 -0.55 8.28 8.05 1i0sB1 THR 97 HA 0.08 0.23 1.00 -0.75 4.39 4.95 1i0sB1 THR 97 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1i0sB1 THR 97 HG23 0.02 0.08 -0.33 -0.04 1.22 0.94 1i0sB1 GLY 98 H 0.02 0.45 0.10 -0.55 8.43 8.45 1i0sB1 GLY 98 HA2 0.00 0.17 0.53 -0.51 4.01 4.20 1i0sB1 GLY 98 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.75 1i0sB1 LYS 99 H -0.02 0.16 0.11 -0.55 8.42 8.12 1i0sB1 LYS 99 HA -0.01 0.14 0.35 -0.75 4.32 4.04 1i0sB1 LYS 99 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 1i0sB1 LYS 99 HB3 -0.02 0.06 0.05 -0.04 1.79 1.85 1i0sB1 LYS 99 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 1i0sB1 LYS 99 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.43 1i0sB1 LYS 99 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 1i0sB1 LYS 99 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 1i0sB1 LYS 99 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1i0sB1 LYS 99 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 1i0sB1 THR 100 H -0.03 -0.05 -0.42 -0.55 8.28 7.23 1i0sB1 THR 100 HA -0.04 0.19 0.45 -0.75 4.39 4.24 1i0sB1 THR 100 HB -0.06 0.12 0.05 -0.04 4.32 4.38 1i0sB1 THR 100 HG23 -0.07 -0.00 -0.12 -0.04 1.22 0.99 1i0sB1 GLY 101 H -0.02 0.46 -0.45 -0.55 8.43 7.87 1i0sB1 GLY 101 HA2 -0.01 0.05 0.17 -0.51 4.01 3.70 1i0sB1 GLY 101 HA3 -0.02 0.19 0.63 -0.51 4.01 4.30 1i0sB1 VAL 102 H -0.03 -0.05 -0.40 -0.55 8.24 7.22 1i0sB1 VAL 102 HA -0.03 0.17 0.31 -0.75 4.13 3.82 1i0sB1 VAL 102 HB -0.00 0.09 -0.28 -0.04 2.12 1.89 1i0sB1 VAL 102 HG13 -0.03 -0.01 -0.32 -0.04 0.97 0.57 1i0sB1 VAL 102 HG23 -0.02 -0.04 -0.33 -0.04 0.95 0.52 1i0sB1 PRO 103 HA 0.08 0.15 0.55 -0.51 4.44 4.70 1i0sB1 PRO 103 HB2 -0.38 0.01 -0.12 -0.04 2.28 1.75 1i0sB1 PRO 103 HB3 -0.37 0.04 -0.04 -0.04 2.02 1.60 1i0sB1 PRO 103 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.06 1i0sB1 PRO 103 HG3 -0.35 0.03 0.09 -0.04 2.03 1.76 1i0sB1 PRO 103 HD2 -0.03 -0.02 -0.03 -0.04 3.68 3.55 1i0sB1 PRO 103 HD3 -0.10 0.21 -0.01 -0.04 3.65 3.70 1i0sB1 LEU 104 H 0.14 0.91 0.32 -0.55 8.37 9.20 1i0sB1 LEU 104 HA 0.07 0.09 0.69 -0.75 4.35 4.45 1i0sB1 LEU 104 HB2 0.08 -0.00 0.07 -0.04 1.64 1.75 1i0sB1 LEU 104 HB3 0.06 0.01 -0.12 -0.04 1.64 1.55 1i0sB1 LEU 104 HG 0.04 0.05 -0.25 -0.04 1.64 1.44 1i0sB1 LEU 104 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 1i0sB1 LEU 104 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 1i0sB1 VAL 105 H 0.10 0.19 -0.03 -0.55 8.24 7.95 1i0sB1 VAL 105 HA 0.27 0.09 0.58 -0.75 4.13 4.31 1i0sB1 VAL 105 HB 0.04 -0.04 0.08 -0.04 2.12 2.15 1i0sB1 VAL 105 HG13 0.25 0.04 -0.15 -0.04 0.97 1.07 1i0sB1 VAL 105 HG23 0.16 0.02 -0.15 -0.04 0.95 0.94 1i0sB1 THR 106 H 0.15 0.39 0.32 -0.55 8.28 8.59 1i0sB1 THR 106 HA 0.06 0.14 0.65 -0.75 4.39 4.49 1i0sB1 THR 106 HB 0.02 -0.01 -0.03 -0.04 4.32 4.27 1i0sB1 THR 106 HG23 0.05 0.04 -0.18 -0.04 1.22 1.09 1i0sB1 GLN 107 H 0.11 0.31 0.07 -0.55 8.47 8.42 1i0sB1 GLN 107 HA -0.18 0.02 0.48 -0.75 4.36 3.93 1i0sB1 GLN 107 HB2 0.02 -0.10 0.23 -0.04 2.15 2.26 1i0sB1 GLN 107 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 1i0sB1 GLN 107 HG2 -1.08 0.02 -0.08 -0.04 2.40 1.21 1i0sB1 GLN 107 HG3 -0.40 -0.00 0.08 -0.04 2.39 2.03 1i0sB1 GLN 107 HE21 0.07 0.10 0.01 -0.04 6.97 7.11 1i0sB1 GLN 107 HE22 -0.33 -0.04 -0.01 -0.04 7.69 7.27 1i0sB1 HIS 108 H -0.37 0.14 0.17 -0.55 8.41 7.80 1i0sB1 HIS 108 HA -0.11 -0.00 0.27 -0.75 4.63 4.04 1i0sB1 HIS 108 HB2 -0.35 0.22 -0.08 -0.04 3.26 3.01 1i0sB1 HIS 108 HB3 -0.13 -0.09 0.19 -0.04 3.20 3.12 1i0sB1 HIS 108 HD2 -2.33 0.05 -0.13 -0.04 6.97 4.51 1i0sB1 HIS 108 HE1 -0.12 0.03 0.01 -0.04 7.75 7.62 1i0sB1 ALA 109 H 0.00 0.38 -0.55 -0.55 8.40 7.69 1i0sB1 ALA 109 HA 0.06 0.25 0.89 -0.75 4.34 4.78 1i0sB1 ALA 109 HB3 0.06 0.04 -0.09 -0.04 1.41 1.39 1i0sB1 VAL 110 H 0.04 0.75 0.31 -0.55 8.24 8.79 1i0sB1 VAL 110 HA 0.02 0.00 0.61 -0.75 4.13 4.01 1i0sB1 VAL 110 HB 0.04 0.02 0.07 -0.04 2.12 2.20 1i0sB1 VAL 110 HG13 0.02 -0.00 0.04 -0.04 0.97 0.99 1i0sB1 VAL 110 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 1i0sB1 ALA 111 H 0.05 0.26 0.20 -0.55 8.40 8.37 1i0sB1 ALA 111 HA 0.04 0.15 0.72 -0.75 4.34 4.49 1i0sB1 ALA 111 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1i0sB1 VAL 112 H 0.04 0.53 0.37 -0.55 8.24 8.62 1i0sB1 VAL 112 HA 0.06 0.39 1.06 -0.75 4.13 4.89 1i0sB1 VAL 112 HB 0.04 -0.03 -0.04 -0.04 2.12 2.04 1i0sB1 VAL 112 HG13 0.06 -0.01 -0.25 -0.04 0.97 0.72 1i0sB1 VAL 112 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.82 1i0sB1 ILE 113 H 0.04 0.56 0.38 -0.55 8.25 8.68 1i0sB1 ILE 113 HA -0.00 0.20 1.05 -0.75 4.18 4.67 1i0sB1 ILE 113 HB 0.03 -0.05 0.05 -0.04 1.89 1.88 1i0sB1 ILE 113 HG12 0.02 0.04 -0.04 -0.04 1.49 1.46 1i0sB1 ILE 113 HG13 0.04 -0.10 -0.54 -0.04 1.21 0.57 1i0sB1 ILE 113 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.73 1i0sB1 ILE 113 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 1i0sB1 GLU 114 H -0.05 0.68 0.33 -0.55 8.60 9.01 1i0sB1 GLU 114 HA -0.11 0.23 1.05 -0.75 4.29 4.71 1i0sB1 GLU 114 HB2 -0.04 -0.00 -0.09 -0.04 2.09 1.92 1i0sB1 GLU 114 HB3 -0.06 -0.07 0.13 -0.04 1.99 1.96 1i0sB1 GLU 114 HG2 -0.10 0.04 -0.21 -0.04 2.34 2.03 1i0sB1 GLU 114 HG3 -0.08 0.08 -0.02 -0.04 2.34 2.28 1i0sB1 ALA 115 H -0.39 0.76 0.37 -0.55 8.40 8.60 1i0sB1 ALA 115 HA -0.25 0.16 0.96 -0.75 4.34 4.46 1i0sB1 ALA 115 HB3 -0.75 -0.02 -0.33 -0.04 1.41 0.26 1i0sB1 LYS 116 H -0.18 0.58 0.28 -0.55 8.42 8.55 1i0sB1 LYS 116 HA -0.14 0.23 1.08 -0.75 4.32 4.74 1i0sB1 LYS 116 HB2 -0.06 0.17 0.14 -0.04 1.87 2.08 1i0sB1 LYS 116 HB3 -0.08 -0.07 0.08 -0.04 1.79 1.68 1i0sB1 LYS 116 HG2 -0.08 0.07 0.17 -0.04 1.46 1.58 1i0sB1 LYS 116 HG3 -0.05 -0.04 -0.03 -0.04 1.46 1.30 1i0sB1 LYS 116 HD2 -0.03 0.06 0.00 -0.04 1.69 1.68 1i0sB1 LYS 116 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.58 1i0sB1 LYS 116 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1i0sB1 LYS 116 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1i0sB1 VAL 117 H -0.03 0.66 0.10 -0.55 8.24 8.41 1i0sB1 VAL 117 HA 0.09 0.05 0.53 -0.75 4.13 4.05 1i0sB1 VAL 117 HB 0.07 0.06 0.07 -0.04 2.12 2.28 1i0sB1 VAL 117 HG13 0.22 -0.01 -0.18 -0.04 0.97 0.96 1i0sB1 VAL 117 HG23 0.17 -0.01 -0.31 -0.04 0.95 0.76 1i0sB1 VAL 118 H 0.06 0.54 0.49 -0.55 8.24 8.77 1i0sB1 VAL 118 HA 0.02 0.22 0.96 -0.75 4.13 4.58 1i0sB1 VAL 118 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1i0sB1 VAL 118 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1i0sB1 VAL 118 HG23 0.02 0.01 -0.08 -0.04 0.95 0.85 1i0sB1 LYS 119 H 0.07 0.30 0.30 -0.55 8.42 8.54 1i0sB1 LYS 119 HA 0.03 0.14 0.60 -0.75 4.32 4.34 1i0sB1 LYS 119 HB2 0.02 0.12 -0.18 -0.04 1.87 1.78 1i0sB1 LYS 119 HB3 0.02 -0.08 -0.05 -0.04 1.79 1.64 1i0sB1 LYS 119 HG2 -0.00 0.02 -0.20 -0.04 1.46 1.24 1i0sB1 LYS 119 HG3 0.01 0.04 0.08 -0.04 1.46 1.54 1i0sB1 LYS 119 HD2 0.01 0.01 -0.07 -0.04 1.69 1.61 1i0sB1 LYS 119 HD3 0.01 -0.05 -0.14 -0.04 1.68 1.46 1i0sB1 LYS 119 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1i0sB1 LYS 119 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 1i0sB1 GLU 120 H 0.00 0.29 0.18 -0.55 8.60 8.52 1i0sB1 GLU 120 HA -0.09 0.22 1.02 -0.75 4.29 4.68 1i0sB1 GLU 120 HB2 -0.02 0.01 0.07 -0.04 2.09 2.10 1i0sB1 GLU 120 HB3 -0.16 -0.03 -0.08 -0.04 1.99 1.68 1i0sB1 GLU 120 HG2 -0.08 -0.00 -0.06 -0.04 2.34 2.15 1i0sB1 GLU 120 HG3 0.12 -0.02 -0.35 -0.04 2.34 2.04 1i0sB1 CYS 121 H -0.14 0.75 0.22 -0.55 8.50 8.77 1i0sB1 CYS 121 HA -0.04 0.15 0.81 -0.75 4.58 4.74 1i0sB1 CYS 121 HB2 -0.03 0.01 -0.06 -0.04 2.97 2.86 1i0sB1 CYS 121 HB3 -0.05 -0.01 0.20 -0.04 2.97 3.07 1i0sB1 ASP 122 H -0.05 0.22 0.07 -0.55 8.40 8.09 1i0sB1 ASP 122 HA -0.07 0.05 0.64 -0.75 4.63 4.50 1i0sB1 ASP 122 HB2 -0.04 0.03 0.08 -0.04 2.71 2.73 1i0sB1 ASP 122 HB3 -0.03 0.02 0.17 -0.04 2.70 2.83 1i0sB1 VAL 123 H -0.02 0.53 0.27 -0.55 8.24 8.46 1i0sB1 VAL 123 HA -0.02 0.26 0.99 -0.75 4.13 4.61 1i0sB1 VAL 123 HB -0.03 -0.02 0.17 -0.04 2.12 2.20 1i0sB1 VAL 123 HG13 -0.02 0.03 -0.22 -0.04 0.97 0.72 1i0sB1 VAL 123 HG23 -0.01 -0.03 -0.13 -0.04 0.95 0.74 1i0sB1 GLY 124 H -0.01 0.15 -0.14 -0.55 8.43 7.89 1i0sB1 GLY 124 HA2 -0.01 0.06 0.31 -0.51 4.01 3.85 1i0sB1 GLY 124 HA3 -0.00 0.15 0.75 -0.51 4.01 4.40 1i0sB1 THR 125 H 0.05 0.26 0.18 -0.55 8.28 8.22 1i0sB1 THR 125 HA -0.02 0.13 0.53 -0.75 4.39 4.27 1i0sB1 THR 125 HB 0.04 -0.05 0.10 -0.04 4.32 4.37 1i0sB1 THR 125 HG23 0.02 0.01 0.05 -0.04 1.22 1.27 1i0sB1 HIS 126 H 0.13 0.13 -0.41 -0.55 8.41 7.71 1i0sB1 HIS 126 HA -0.07 0.12 0.95 -0.75 4.63 4.89 1i0sB1 HIS 126 HB2 -0.03 -0.01 -0.18 -0.04 3.26 3.00 1i0sB1 HIS 126 HB3 -0.01 0.07 -0.21 -0.04 3.20 3.00 1i0sB1 HIS 126 HD2 -0.00 0.01 -0.51 -0.04 6.97 6.42 1i0sB1 HIS 126 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.64 1i0sB1 THR 127 H 0.10 0.63 0.24 -0.55 8.28 8.71 1i0sB1 THR 127 HA -0.11 0.12 0.95 -0.75 4.39 4.59 1i0sB1 THR 127 HB -0.32 0.00 0.05 -0.04 4.32 4.01 1i0sB1 THR 127 HG23 -0.84 0.00 -0.30 -0.04 1.22 0.03 1i0sB1 LEU 128 H -0.16 0.69 0.21 -0.55 8.37 8.56 1i0sB1 LEU 128 HA -0.08 0.17 0.90 -0.75 4.35 4.58 1i0sB1 LEU 128 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.58 1i0sB1 LEU 128 HB3 -0.06 -0.02 0.18 -0.04 1.64 1.70 1i0sB1 LEU 128 HG -0.09 0.05 -0.27 -0.04 1.64 1.29 1i0sB1 LEU 128 HD13 -0.04 0.01 -0.27 -0.04 0.93 0.58 1i0sB1 LEU 128 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.82 1i0sB1 PHE 129 H 0.02 0.73 0.30 -0.55 8.34 8.84 1i0sB1 PHE 129 HA -0.03 0.14 0.88 -0.75 4.62 4.86 1i0sB1 PHE 129 HB2 -0.28 -0.02 0.11 -0.04 3.15 2.92 1i0sB1 PHE 129 HB3 0.02 0.03 -0.10 -0.04 3.06 2.97 1i0sB1 PHE 129 HD2 -0.10 0.07 -0.06 -0.04 7.28 7.14 1i0sB1 PHE 129 HE2 -0.15 -0.01 -0.09 -0.04 7.38 7.08 1i0sB1 PHE 129 HZ -0.77 0.06 -0.06 -0.04 7.32 6.51 1i0sB1 VAL 130 H 0.12 0.76 0.32 -0.55 8.24 8.89 1i0sB1 VAL 130 HA 0.05 0.16 0.82 -0.75 4.13 4.40 1i0sB1 VAL 130 HB 0.05 -0.08 0.17 -0.04 2.12 2.21 1i0sB1 VAL 130 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 1i0sB1 VAL 130 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 1i0sB1 GLY 131 H 0.19 0.85 0.28 -0.55 8.43 9.21 1i0sB1 GLY 131 HA2 0.03 0.23 0.95 -0.51 4.01 4.71 1i0sB1 GLY 131 HA3 -0.09 -0.03 0.07 -0.51 4.01 3.46 1i0sB1 GLU 132 H -0.07 0.71 0.33 -0.55 8.60 9.03 1i0sB1 GLU 132 HA -0.03 0.19 0.85 -0.75 4.29 4.54 1i0sB1 GLU 132 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 1i0sB1 GLU 132 HB3 -0.05 -0.04 0.17 -0.04 1.99 2.03 1i0sB1 GLU 132 HG2 -0.03 0.13 -0.07 -0.04 2.34 2.32 1i0sB1 GLU 132 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1i0sB1 ALA 133 H -0.05 0.50 0.20 -0.55 8.40 8.51 1i0sB1 ALA 133 HA -0.12 0.08 0.56 -0.75 4.34 4.10 1i0sB1 ALA 133 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.33 1i0sB1 VAL 134 H -0.10 0.57 0.49 -0.55 8.24 8.66 1i0sB1 VAL 134 HA -0.04 0.20 0.93 -0.75 4.13 4.46 1i0sB1 VAL 134 HB -0.05 -0.04 0.06 -0.04 2.12 2.05 1i0sB1 VAL 134 HG13 -0.07 0.04 -0.05 -0.04 0.97 0.85 1i0sB1 VAL 134 HG23 -0.08 -0.00 -0.14 -0.04 0.95 0.68 1i0sB1 ASP 135 H -0.06 0.33 0.36 -0.55 8.40 8.49 1i0sB1 ASP 135 HA -0.02 0.19 0.53 -0.75 4.63 4.57 1i0sB1 ASP 135 HB2 -0.03 0.02 -0.14 -0.04 2.71 2.52 1i0sB1 ASP 135 HB3 -0.02 -0.09 -0.04 -0.04 2.70 2.50 1i0sB1 ALA 136 H -0.01 0.39 0.21 -0.55 8.40 8.44 1i0sB1 ALA 136 HA 0.00 0.25 0.74 -0.75 4.34 4.57 1i0sB1 ALA 136 HB3 0.00 0.02 -0.00 -0.04 1.41 1.39 1i0sB1 GLU 137 H 0.02 0.57 0.34 -0.55 8.60 8.98 1i0sB1 GLU 137 HA 0.01 0.10 0.76 -0.75 4.29 4.41 1i0sB1 GLU 137 HB2 0.01 0.07 -0.11 -0.04 2.09 2.02 1i0sB1 GLU 137 HB3 0.01 -0.07 -0.05 -0.04 1.99 1.84 1i0sB1 GLU 137 HG2 0.01 -0.04 -0.49 -0.04 2.34 1.78 1i0sB1 GLU 137 HG3 0.01 0.09 -0.03 -0.04 2.34 2.37 1i0sB1 VAL 138 H 0.01 0.18 0.19 -0.55 8.24 8.07 1i0sB1 VAL 138 HA 0.02 0.13 0.93 -0.75 4.13 4.46 1i0sB1 VAL 138 HB 0.01 -0.02 0.17 -0.04 2.12 2.24 1i0sB1 VAL 138 HG13 0.01 0.01 -0.01 -0.04 0.97 0.95 1i0sB1 VAL 138 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 1i0sB1 LEU 139 H 0.02 0.71 0.32 -0.55 8.37 8.88 1i0sB1 LEU 139 HA 0.01 0.16 0.93 -0.75 4.35 4.70 1i0sB1 LEU 139 HB2 0.02 0.21 -0.12 -0.04 1.64 1.71 1i0sB1 LEU 139 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1i0sB1 LEU 139 HG 0.02 -0.04 -0.31 -0.04 1.64 1.28 1i0sB1 LEU 139 HD13 0.03 -0.00 -0.21 -0.04 0.93 0.71 1i0sB1 LEU 139 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 1i0sB1 LYS 140 H 0.01 0.35 0.33 -0.55 8.42 8.55 1i0sB1 LYS 140 HA 0.01 0.21 0.91 -0.75 4.32 4.69 1i0sB1 LYS 140 HB2 0.01 -0.05 -0.00 -0.04 1.87 1.79 1i0sB1 LYS 140 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.67 1i0sB1 LYS 140 HG2 -0.00 0.02 -0.09 -0.04 1.46 1.35 1i0sB1 LYS 140 HG3 0.00 0.01 -0.45 -0.04 1.46 0.98 1i0sB1 LYS 140 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.49 1i0sB1 LYS 140 HD3 0.01 0.09 -0.41 -0.04 1.68 1.34 1i0sB1 LYS 140 HE2 0.03 -0.07 -0.15 -0.04 2.99 2.75 1i0sB1 LYS 140 HE3 0.02 -0.05 -0.15 -0.04 2.99 2.77 1i0sB1 ASP 141 H 0.01 0.19 0.05 -0.55 8.40 8.10 1i0sB1 ASP 141 HA 0.01 0.18 0.75 -0.75 4.63 4.82 1i0sB1 ASP 141 HB2 0.01 0.02 0.05 -0.04 2.71 2.74 1i0sB1 ASP 141 HB3 0.01 -0.01 0.21 -0.04 2.70 2.86 1i0sB1 ALA 142 H 0.01 0.33 -0.27 -0.55 8.40 7.93 1i0sB1 ALA 142 HA 0.01 0.19 0.86 -0.75 4.34 4.65 1i0sB1 ALA 142 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 1i0sB1 GLU 143 H 0.02 0.10 0.16 -0.55 8.60 8.34 1i0sB1 GLU 143 HA 0.01 0.12 0.57 -0.75 4.29 4.23 1i0sB1 GLU 143 HB2 0.02 -0.07 0.13 -0.04 2.09 2.13 1i0sB1 GLU 143 HB3 0.02 0.08 0.14 -0.04 1.99 2.19 1i0sB1 GLU 143 HG2 0.02 -0.04 0.08 -0.04 2.34 2.35 1i0sB1 GLU 143 HG3 0.02 0.07 0.07 -0.04 2.34 2.46 1i0sB1 VAL 144 H 0.02 0.11 0.21 -0.55 8.24 8.03 1i0sB1 VAL 144 HA 0.01 0.21 0.72 -0.75 4.13 4.31 1i0sB1 VAL 144 HB -0.02 0.09 0.09 -0.04 2.12 2.25 1i0sB1 VAL 144 HG13 0.02 0.00 0.02 -0.04 0.97 0.98 1i0sB1 VAL 144 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 1i0sB1 LEU 145 H -0.02 0.73 0.21 -0.55 8.37 8.74 1i0sB1 LEU 145 HA 0.03 0.04 0.73 -0.75 4.35 4.40 1i0sB1 LEU 145 HB2 0.02 0.12 -0.49 -0.04 1.64 1.25 1i0sB1 LEU 145 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 1i0sB1 LEU 145 HG 0.07 0.02 -0.27 -0.04 1.64 1.42 1i0sB1 LEU 145 HD13 0.09 0.02 0.00 -0.04 0.93 0.99 1i0sB1 LEU 145 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 1i0sB1 THR 146 H 0.06 0.06 0.18 -0.55 8.28 8.03 1i0sB1 THR 146 HA 0.06 0.22 0.90 -0.75 4.39 4.81 1i0sB1 THR 146 HB 0.12 0.13 0.29 -0.04 4.32 4.83 1i0sB1 THR 146 HG23 0.06 0.04 0.01 -0.04 1.22 1.29 1i0sB1 TYR 147 H 0.27 0.77 0.21 -0.55 8.29 8.99 1i0sB1 TYR 147 HA 0.13 0.10 0.36 -0.75 4.56 4.39 1i0sB1 TYR 147 HB2 0.12 0.23 0.01 -0.04 3.06 3.38 1i0sB1 TYR 147 HB3 0.20 -0.06 0.15 -0.04 2.98 3.23 1i0sB1 TYR 147 HD2 0.08 0.04 -0.02 -0.04 7.15 7.21 1i0sB1 TYR 147 HE2 0.04 0.03 -0.03 -0.04 6.85 6.86 1i0sB1 ALA 148 H 0.18 0.11 -0.03 -0.55 8.40 8.12 1i0sB1 ALA 148 HA -0.08 0.17 0.45 -0.75 4.34 4.13 1i0sB1 ALA 148 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 1i0sB1 ASP 149 H 0.08 0.03 -0.27 -0.55 8.40 7.70 1i0sB1 ASP 149 HA 0.03 -0.06 0.45 -0.75 4.63 4.31 1i0sB1 ASP 149 HB2 0.08 0.15 0.21 -0.04 2.71 3.11 1i0sB1 ASP 149 HB3 0.05 0.13 0.04 -0.04 2.70 2.88 1i0sB1 TYR 150 H 0.18 0.50 -0.21 -0.55 8.29 8.21 1i0sB1 TYR 150 HA -0.01 0.04 0.37 -0.75 4.56 4.21 1i0sB1 TYR 150 HB2 0.04 0.01 0.04 -0.04 3.06 3.10 1i0sB1 TYR 150 HB3 0.02 0.15 0.16 -0.04 2.98 3.26 1i0sB1 TYR 150 HD2 0.05 0.03 -0.06 -0.04 7.15 7.13 1i0sB1 TYR 150 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.73 1i0sB1 HIS 151 H 0.07 0.48 -0.16 -0.55 8.41 8.25 1i0sB1 HIS 151 HA -0.38 0.02 0.40 -0.75 4.63 3.92 1i0sB1 HIS 151 HB2 -0.26 0.07 0.18 -0.04 3.26 3.21 1i0sB1 HIS 151 HB3 -0.18 0.00 -0.04 -0.04 3.20 2.93 1i0sB1 HIS 151 HD2 -0.32 0.02 0.00 -0.04 6.97 6.63 1i0sB1 HIS 151 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1i0sB1 LEU 152 H -0.03 0.42 -0.24 -0.55 8.37 7.97 1i0sB1 LEU 152 HA -0.05 0.04 0.38 -0.75 4.35 3.96 1i0sB1 LEU 152 HB2 -0.01 -0.02 0.17 -0.04 1.64 1.73 1i0sB1 LEU 152 HB3 -0.03 0.12 -0.35 -0.04 1.64 1.34 1i0sB1 LEU 152 HG -0.02 0.02 -0.07 -0.04 1.64 1.54 1i0sB1 LEU 152 HD13 -0.01 0.05 -0.02 -0.04 0.93 0.90 1i0sB1 LEU 152 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 1i0sB1 MET 153 H -0.07 0.68 0.03 -0.55 8.47 8.56 1i0sB1 MET 153 HA -0.06 0.14 0.37 -0.75 4.52 4.21 1i0sB1 MET 153 HB2 -0.06 0.03 0.12 -0.04 2.15 2.19 1i0sB1 MET 153 HB3 -0.05 -0.06 0.01 -0.04 2.03 1.89 1i0sB1 MET 153 HG2 -0.02 0.07 0.05 -0.04 2.63 2.70 1i0sB1 MET 153 HG3 -0.01 0.04 0.10 -0.04 2.56 2.65 1i0sB1 MET 153 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 1i0sB1 LYS 154 H -0.31 0.69 -0.21 -0.55 8.42 8.03 1i0sB1 LYS 154 HA -0.23 -0.06 0.38 -0.75 4.32 3.66 1i0sB1 LYS 154 HB2 -0.82 0.05 0.11 -0.04 1.87 1.17 1i0sB1 LYS 154 HB3 -0.46 0.14 0.09 -0.04 1.79 1.52 1i0sB1 LYS 154 HG2 -0.24 0.00 -0.11 -0.04 1.46 1.08 1i0sB1 LYS 154 HG3 -0.27 -0.07 0.06 -0.04 1.46 1.14 1i0sB1 LYS 154 HD2 -0.53 -0.03 -0.03 -0.04 1.69 1.06 1i0sB1 LYS 154 HD3 -0.46 0.02 -0.02 -0.04 1.68 1.17 1i0sB1 LYS 154 HE2 -0.15 0.00 -0.03 -0.04 2.99 2.78 1i0sB1 LYS 154 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.80 1i0sB1 LYS 155 H -0.16 0.43 -0.49 -0.55 8.42 7.64 1i0sB1 LYS 155 HA -0.10 0.07 0.69 -0.75 4.32 4.22 1i0sB1 LYS 155 HB2 -0.09 0.11 0.18 -0.04 1.87 2.03 1i0sB1 LYS 155 HB3 -0.07 -0.08 0.19 -0.04 1.79 1.79 1i0sB1 LYS 155 HG2 -0.12 -0.04 -0.03 -0.04 1.46 1.23 1i0sB1 LYS 155 HG3 -0.17 0.13 0.02 -0.04 1.46 1.40 1i0sB1 LYS 155 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.57 1i0sB1 LYS 155 HD3 -0.09 -0.06 0.00 -0.04 1.68 1.49 1i0sB1 LYS 155 HE2 -0.06 0.03 0.02 -0.04 2.99 2.94 1i0sB1 LYS 155 HE3 -0.05 -0.08 -0.01 -0.04 2.99 2.81 1i0sB1 GLY 156 H -0.08 0.53 -0.55 -0.55 8.43 7.78 1i0sB1 GLY 156 HA2 -0.05 0.01 0.32 -0.51 4.01 3.79 1i0sB1 GLY 156 HA3 -0.04 -0.07 0.33 -0.51 4.01 3.71 1i0sB1 LYS 157 H -0.06 0.44 -0.37 -0.55 8.42 7.88 1i0sB1 LYS 157 HA -0.03 0.15 0.91 -0.75 4.32 4.60 1i0sB1 LYS 157 HB2 -0.04 0.00 -0.09 -0.04 1.87 1.70 1i0sB1 LYS 157 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.66 1i0sB1 LYS 157 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 1i0sB1 LYS 157 HG3 -0.04 0.34 -0.14 -0.04 1.46 1.58 1i0sB1 LYS 157 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1i0sB1 LYS 157 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 1i0sB1 LYS 157 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1i0sB1 LYS 157 HE3 -0.03 0.06 0.01 -0.04 2.99 2.99 1i0sB1 THR 158 H -0.01 0.10 0.08 -0.55 8.28 7.90 1i0sB1 THR 158 HA -0.01 0.10 0.40 -0.75 4.39 4.13 1i0sB1 THR 158 HB 0.00 0.05 -0.02 -0.04 4.32 4.31 1i0sB1 THR 158 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 1i0sB1 PRO 159 HA 0.01 0.08 0.48 -0.51 4.44 4.50 1i0sB1 PRO 159 HB2 0.03 -0.04 -0.05 -0.04 2.28 2.18 1i0sB1 PRO 159 HB3 0.03 -0.07 0.15 -0.04 2.02 2.09 1i0sB1 PRO 159 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 1i0sB1 PRO 159 HG3 0.01 0.14 0.09 -0.04 2.03 2.22 1i0sB1 PRO 159 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 1i0sB1 PRO 159 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 1i0sB1 ARG 160 H 0.03 0.13 0.16 -0.55 8.46 8.23 1i0sB1 ARG 160 HA 0.03 0.18 0.48 -0.75 4.34 4.28 1i0sB1 ARG 160 HB2 0.04 0.05 0.11 -0.04 1.90 2.06 1i0sB1 ARG 160 HB3 0.05 -0.04 0.05 -0.04 1.80 1.83 1i0sB1 ARG 160 HG2 0.04 -0.03 0.08 -0.04 1.67 1.72 1i0sB1 ARG 160 HG3 0.03 0.08 0.03 -0.04 1.67 1.76 1i0sB1 ARG 160 HD2 0.05 0.06 -0.02 -0.04 3.22 3.26 1i0sB1 ARG 160 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.20 1i0sB1 THR 161 H 0.05 0.03 -0.09 -0.55 8.28 7.72 1i0sB1 THR 161 HA 0.09 0.10 0.35 -0.75 4.39 4.17 1i0sB1 THR 161 HB 0.05 -0.07 0.14 -0.04 4.32 4.41 1i0sB1 THR 161 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 1i0sB1 ALA 162 H 0.05 0.02 -1.43 -0.55 8.40 6.49 1i0sB1 ALA 162 HA 0.06 0.19 0.81 -0.75 4.34 4.64 1i0sB1 ALA 162 HB3 0.02 0.02 -0.06 -0.04 1.41 1.36 1i0sB1 THR 163 H 0.04 0.16 0.17 -0.55 8.28 8.10 1i0sB1 THR 163 HA 0.02 0.16 0.77 -0.75 4.39 4.59 1i0sB1 THR 163 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1i0sB1 THR 163 HG23 0.01 0.07 -0.11 -0.04 1.22 1.15 1i0sB1 VAL 164 H 0.07 0.32 0.07 -0.55 8.24 8.14 1i0sB1 VAL 164 HA 0.00 0.13 0.81 -0.75 4.13 4.32 1i0sB1 VAL 164 HB 0.12 -0.01 0.03 -0.04 2.12 2.22 1i0sB1 VAL 164 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.63 1i0sB1 VAL 164 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 1i0sB1 TYR 165 H -0.02 0.21 0.12 -0.55 8.29 8.05 1i0sB1 TYR 165 HA 0.06 0.17 0.86 -0.75 4.56 4.90 1i0sB1 TYR 165 HB2 -0.01 0.08 -0.19 -0.04 3.06 2.91 1i0sB1 TYR 165 HB3 -0.05 -0.02 0.02 -0.04 2.98 2.89 1i0sB1 TYR 165 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.08 1i0sB1 TYR 165 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1i0sB1 PHE 166 H 0.07 0.21 0.10 -0.55 8.34 8.17 1i0sB1 PHE 166 HA -0.25 0.17 0.96 -0.75 4.62 4.74 1i0sB1 PHE 166 HB2 -0.09 -0.01 0.08 -0.04 3.15 3.08 1i0sB1 PHE 166 HB3 -0.12 0.03 -0.10 -0.04 3.06 2.83 1i0sB1 PHE 166 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.11 1i0sB1 PHE 166 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.24 1i0sB1 PHE 166 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 1i0sB1 GLU 167 H -0.23 0.19 0.11 -0.55 8.60 8.13 1i0sB1 GLU 167 HA -0.28 0.08 0.75 -0.75 4.29 4.08 1i0sB1 GLU 167 HB2 -0.25 -0.01 0.00 -0.04 2.09 1.79 1i0sB1 GLU 167 HB3 -0.12 -0.01 0.16 -0.04 1.99 1.98 1i0sB1 GLU 167 HG2 -0.03 0.23 -0.18 -0.04 2.34 2.32 1i0sB1 GLU 167 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1i0sB1 SER 168 H -0.03 0.12 0.07 -0.55 8.46 8.07 1i0sB1 SER 168 HA 0.00 0.15 0.34 -0.75 4.49 4.23 1i0sB1 SER 168 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1i0sB1 SER 168 HB3 0.01 0.03 0.02 -0.04 3.93 3.95