============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 1 0.900 -12.443 9.619 60.177 -99.200 -91.000 TYR 19 0.840 -7.859 7.977 49.702 -99.200 -91.000 TRP 20 1.040 -5.905 7.456 54.229 -99.200 -91.000 TRP6 20 1.020 -5.324 5.369 55.170 -99.200 -91.000 HIS 22 0.900 -4.503 5.137 46.441 -99.200 -91.000 PHE 28 1.000 -0.479 2.945 34.201 -99.200 -91.000 HIS 55 0.900 -0.292 8.941 60.570 -99.200 -91.000 HIS 58 0.900 -7.856 12.024 55.902 -99.200 -91.000 TYR 63 0.840 -6.077 2.430 59.645 -99.200 -91.000 TYR 67 0.840 0.644 -0.377 48.809 -99.200 -91.000 HIS 68 0.900 -3.804 -8.348 46.952 -99.200 -91.000 TYR 91 0.840 18.085 -5.094 50.197 -99.200 -91.000 PHE 93 1.000 10.297 -9.978 44.924 -99.200 -91.000 PHE 94 1.000 6.533 -11.617 49.310 -99.200 -91.000 HIS 96 0.900 11.694 -3.781 44.615 -99.200 -91.000 TRP 101 1.040 4.524 -6.939 44.041 -99.200 -91.000 TRP6 101 1.020 5.224 -9.021 44.846 -99.200 -91.000 PHE 110 1.000 0.365 -2.490 36.596 -99.200 -91.000 HIS 111 0.900 -6.455 -2.615 33.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i0sH1 HIS 59 HA -0.01 -0.02 0.19 -0.75 4.63 4.04 2i0sH1 HIS 59 HB2 -0.01 0.09 0.01 -0.04 3.26 3.32 2i0sH1 HIS 59 HB3 -0.03 -0.08 -0.09 -0.04 3.20 2.96 2i0sH1 HIS 59 HD2 -0.01 0.07 0.02 -0.04 6.97 7.00 2i0sH1 HIS 59 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.70 2i0sH1 ILE 60 H -0.50 0.16 0.07 -0.55 8.25 7.44 2i0sH1 ILE 60 HA -0.03 0.13 0.42 -0.75 4.18 3.94 2i0sH1 ILE 60 HB -0.16 0.04 0.11 -0.04 1.89 1.84 2i0sH1 ILE 60 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.38 2i0sH1 ILE 60 HG13 -0.02 -0.04 -0.17 -0.04 1.21 0.95 2i0sH1 ILE 60 HG23 -0.21 0.00 -0.04 -0.04 0.93 0.64 2i0sH1 ILE 60 HD13 -0.02 0.03 0.00 -0.04 0.88 0.85 2i0sH1 SER 61 H 0.48 0.08 -0.30 -0.55 8.46 8.18 2i0sH1 SER 61 HA 0.13 0.08 0.34 -0.75 4.49 4.29 2i0sH1 SER 61 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2i0sH1 SER 61 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 2i0sH1 LEU 62 H 0.12 0.54 -0.64 -0.55 8.37 7.85 2i0sH1 LEU 62 HA 0.19 0.11 0.75 -0.75 4.35 4.65 2i0sH1 LEU 62 HB2 0.04 0.22 0.00 -0.04 1.64 1.87 2i0sH1 LEU 62 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.64 2i0sH1 LEU 62 HG 0.02 -0.08 -0.13 -0.04 1.64 1.41 2i0sH1 LEU 62 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 2i0sH1 LEU 62 HD23 -0.38 -0.01 -0.20 -0.04 0.89 0.26 2i0sH1 ASN 63 H 0.10 0.44 -0.30 -0.55 8.53 8.23 2i0sH1 ASN 63 HA 0.04 0.19 0.85 -0.75 4.76 5.08 2i0sH1 ASN 63 HB2 0.02 0.04 0.17 -0.04 2.88 3.07 2i0sH1 ASN 63 HB3 0.02 -0.08 0.08 -0.04 2.79 2.76 2i0sH1 ASN 63 HD21 0.02 0.05 -0.12 -0.04 7.03 6.94 2i0sH1 ASN 63 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.55 2i0sH1 PRO 64 HA 0.04 0.07 0.30 -0.51 4.44 4.35 2i0sH1 PRO 64 HB2 -0.03 -0.01 -0.02 -0.04 2.28 2.18 2i0sH1 PRO 64 HB3 0.08 0.05 0.05 -0.04 2.02 2.16 2i0sH1 PRO 64 HG2 0.01 -0.05 0.06 -0.04 2.03 2.01 2i0sH1 PRO 64 HG3 0.04 0.11 0.04 -0.04 2.03 2.17 2i0sH1 PRO 64 HD2 0.03 0.16 0.20 -0.04 3.68 4.02 2i0sH1 PRO 64 HD3 0.07 0.22 -0.21 -0.04 3.65 3.69 2i0sH1 ASP 65 H 0.00 0.13 -0.25 -0.55 8.40 7.73 2i0sH1 ASP 65 HA -0.02 0.09 0.46 -0.75 4.63 4.40 2i0sH1 ASP 65 HB2 -0.00 0.01 -0.00 -0.04 2.71 2.67 2i0sH1 ASP 65 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 2i0sH1 LEU 66 H 0.00 0.37 -0.34 -0.55 8.37 7.86 2i0sH1 LEU 66 HA -0.01 0.14 0.75 -0.75 4.35 4.48 2i0sH1 LEU 66 HB2 -0.00 0.13 0.08 -0.04 1.64 1.81 2i0sH1 LEU 66 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 2i0sH1 LEU 66 HG -0.00 -0.09 -0.05 -0.04 1.64 1.46 2i0sH1 LEU 66 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2i0sH1 LEU 66 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 2i0sH1 ALA 67 H -0.02 0.34 -0.29 -0.55 8.40 7.88 2i0sH1 ALA 67 HA -0.01 0.08 0.56 -0.75 4.34 4.21 2i0sH1 ALA 67 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2i0sH1 ASN 68 H -0.02 0.09 0.14 -0.55 8.53 8.19 2i0sH1 ASN 68 HA -0.03 0.14 0.60 -0.75 4.76 4.72 2i0sH1 ASN 68 HB2 -0.01 0.10 0.15 -0.04 2.88 3.08 2i0sH1 ASN 68 HB3 -0.02 -0.09 0.15 -0.04 2.79 2.79 2i0sH1 ASN 68 HD21 -0.00 0.04 0.03 -0.04 7.03 7.05 2i0sH1 ASN 68 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 2i0sH1 GLU 69 H -0.03 0.22 0.20 -0.55 8.60 8.44 2i0sH1 GLU 69 HA -0.07 0.11 0.30 -0.75 4.29 3.87 2i0sH1 GLU 69 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.12 2i0sH1 GLU 69 HB3 -0.03 0.06 0.02 -0.04 1.99 2.00 2i0sH1 GLU 69 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 2i0sH1 GLU 69 HG3 -0.03 0.05 0.12 -0.04 2.34 2.44 2i0sH1 ASP 70 H -0.03 0.07 -0.22 -0.55 8.40 7.68 2i0sH1 ASP 70 HA -0.02 0.13 0.34 -0.75 4.63 4.33 2i0sH1 ASP 70 HB2 -0.01 -0.04 -0.00 -0.04 2.71 2.63 2i0sH1 ASP 70 HB3 0.00 0.04 -0.01 -0.04 2.70 2.69 2i0sH1 GLU 71 H -0.05 0.23 -0.34 -0.55 8.60 7.89 2i0sH1 GLU 71 HA 0.01 0.07 0.51 -0.75 4.29 4.13 2i0sH1 GLU 71 HB2 0.01 -0.06 0.08 -0.04 2.09 2.07 2i0sH1 GLU 71 HB3 -0.09 0.17 0.12 -0.04 1.99 2.15 2i0sH1 GLU 71 HG2 0.10 0.00 -0.18 -0.04 2.34 2.22 2i0sH1 GLU 71 HG3 0.14 -0.01 0.03 -0.04 2.34 2.46 2i0sH1 VAL 72 H -0.23 0.38 -0.10 -0.55 8.24 7.73 2i0sH1 VAL 72 HA -1.29 0.01 0.40 -0.75 4.13 2.51 2i0sH1 VAL 72 HB -0.21 0.10 0.05 -0.04 2.12 2.02 2i0sH1 VAL 72 HG13 -0.19 -0.02 -0.07 -0.04 0.97 0.64 2i0sH1 VAL 72 HG23 -0.48 0.05 -0.02 -0.04 0.95 0.46 2i0sH1 ASN 73 H -0.08 0.40 -0.32 -0.55 8.53 7.98 2i0sH1 ASN 73 HA 0.01 0.06 0.39 -0.75 4.76 4.46 2i0sH1 ASN 73 HB2 -0.02 0.03 0.03 -0.04 2.88 2.88 2i0sH1 ASN 73 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 2i0sH1 ASN 73 HD21 -0.02 0.06 -0.08 -0.04 7.03 6.94 2i0sH1 ASN 73 HD22 -0.02 -0.07 -0.11 -0.04 7.74 7.50 2i0sH1 SER 74 H 0.04 0.25 -0.73 -0.55 8.46 7.47 2i0sH1 SER 74 HA 0.06 0.14 0.76 -0.75 4.49 4.70 2i0sH1 SER 74 HB2 0.05 0.15 0.06 -0.04 3.95 4.18 2i0sH1 SER 74 HB3 0.09 0.22 0.13 -0.04 3.93 4.33 2i0sH1 CYS 75 H 0.07 0.18 0.15 -0.55 8.50 8.36 2i0sH1 CYS 75 HA 0.12 0.17 0.44 -0.75 4.58 4.56 2i0sH1 CYS 75 HB2 0.05 -0.03 0.08 -0.04 2.97 3.02 2i0sH1 CYS 75 HB3 0.04 0.00 0.15 -0.04 2.97 3.12 2i0sH1 ASP 76 H 0.12 -0.02 -0.39 -0.55 8.40 7.56 2i0sH1 ASP 76 HA 0.11 0.26 0.73 -0.75 4.63 4.98 2i0sH1 ASP 76 HB2 0.10 0.01 0.10 -0.04 2.71 2.87 2i0sH1 ASP 76 HB3 0.08 0.00 -0.01 -0.04 2.70 2.73 2i0sH1 TYR 77 H 0.26 0.40 -0.32 -0.55 8.29 8.09 2i0sH1 TYR 77 HA 0.09 -0.02 0.48 -0.75 4.56 4.36 2i0sH1 TYR 77 HB2 0.02 0.27 0.22 -0.04 3.06 3.53 2i0sH1 TYR 77 HB3 -0.21 0.02 0.07 -0.04 2.98 2.82 2i0sH1 TYR 77 HD2 -0.48 0.03 -0.02 -0.04 7.15 6.64 2i0sH1 TYR 77 HE2 -0.15 0.00 -0.04 -0.04 6.85 6.62 2i0sH1 TRP 78 H -0.12 0.08 0.17 -0.55 7.97 7.55 2i0sH1 TRP 78 HA -0.06 0.15 0.04 -0.75 4.62 3.99 2i0sH1 TRP 78 HB2 -0.11 0.27 0.19 -0.04 3.23 3.54 2i0sH1 TRP 78 HB3 -0.10 -0.05 0.21 -0.04 3.23 3.25 2i0sH1 TRP 78 HD1 -0.19 -0.04 0.10 -0.04 7.22 7.05 2i0sH1 TRP 78 HE1 -0.25 0.46 0.12 -0.04 10.20 10.49 2i0sH1 TRP 78 HE3 -0.07 0.07 -0.65 -0.04 7.59 6.89 2i0sH1 TRP 78 HZ2 -0.36 0.10 -0.03 -0.04 7.44 7.11 2i0sH1 TRP 78 HZ3 0.04 0.06 -0.20 -0.04 7.13 6.99 2i0sH1 TRP 78 HH2 -0.53 0.00 -0.12 -0.04 7.19 6.51 2i0sH1 ARG 79 H -1.72 0.05 -0.29 -0.55 8.46 5.95 2i0sH1 ARG 79 HA -0.71 0.12 0.43 -0.75 4.34 3.44 2i0sH1 ARG 79 HB2 -0.84 0.02 -0.02 -0.04 1.90 1.02 2i0sH1 ARG 79 HB3 -2.61 -0.01 -0.04 -0.04 1.80 -0.90 2i0sH1 ARG 79 HG2 -1.48 -0.07 -0.06 -0.04 1.67 0.02 2i0sH1 ARG 79 HG3 -0.89 0.06 -0.26 -0.04 1.67 0.53 2i0sH1 ARG 79 HD2 -0.20 -0.03 -0.02 -0.04 3.22 2.92 2i0sH1 ARG 79 HD3 -0.36 0.09 -0.09 -0.04 3.22 2.82 2i0sH1 HIS 80 H -0.28 0.50 -0.39 -0.55 8.41 7.70 2i0sH1 HIS 80 HA 0.11 0.10 0.55 -0.75 4.63 4.63 2i0sH1 HIS 80 HB2 0.06 0.21 0.06 -0.04 3.26 3.55 2i0sH1 HIS 80 HB3 0.05 -0.07 0.15 -0.04 3.20 3.28 2i0sH1 HIS 80 HD2 0.12 0.27 0.01 -0.04 6.97 7.32 2i0sH1 HIS 80 HE1 0.04 -0.07 -0.01 -0.04 7.75 7.66 2i0sH1 CYS 81 H 0.18 0.29 -0.59 -0.55 8.50 7.84 2i0sH1 CYS 81 HA 0.09 0.10 0.09 -0.75 4.58 4.10 2i0sH1 CYS 81 HB2 0.11 -0.10 0.13 -0.04 2.97 3.07 2i0sH1 CYS 81 HB3 0.13 0.23 0.04 -0.04 2.97 3.33 2i0sH1 ALA 82 H -0.01 0.09 -0.41 -0.55 8.40 7.53 2i0sH1 ALA 82 HA -0.15 0.18 0.32 -0.75 4.34 3.93 2i0sH1 ALA 82 HB3 -0.30 0.06 -0.07 -0.04 1.41 1.06 2i0sH1 VAL 83 H -0.12 0.19 -0.20 -0.55 8.24 7.56 2i0sH1 VAL 83 HA -0.27 0.15 0.59 -0.75 4.13 3.85 2i0sH1 VAL 83 HB -0.05 -0.02 0.05 -0.04 2.12 2.06 2i0sH1 VAL 83 HG13 -0.08 -0.01 -0.34 -0.04 0.97 0.50 2i0sH1 VAL 83 HG23 0.10 -0.03 -0.24 -0.04 0.95 0.73 2i0sH1 ASP 84 H -0.18 0.26 0.05 -0.55 8.40 7.99 2i0sH1 ASP 84 HA -0.16 0.23 0.89 -0.75 4.63 4.84 2i0sH1 ASP 84 HB2 -0.18 -0.02 -0.03 -0.04 2.71 2.44 2i0sH1 ASP 84 HB3 -0.21 0.12 0.28 -0.04 2.70 2.86 2i0sH1 GLY 85 H -0.18 0.60 0.19 -0.55 8.43 8.50 2i0sH1 GLY 85 HA2 -0.46 -0.00 0.27 -0.51 4.01 3.31 2i0sH1 GLY 85 HA3 -0.10 0.13 0.75 -0.51 4.01 4.28 2i0sH1 PHE 86 H 0.02 0.11 0.12 -0.55 8.34 8.04 2i0sH1 PHE 86 HA -0.01 0.25 0.33 -0.75 4.62 4.45 2i0sH1 PHE 86 HB2 -0.13 -0.02 0.21 -0.04 3.15 3.17 2i0sH1 PHE 86 HB3 -0.08 0.30 0.01 -0.04 3.06 3.25 2i0sH1 PHE 86 HD2 -0.04 0.17 -0.23 -0.04 7.28 7.14 2i0sH1 PHE 86 HE2 0.09 0.07 -0.07 -0.04 7.38 7.43 2i0sH1 PHE 86 HZ 0.05 0.05 -0.04 -0.04 7.32 7.35 2i0sH1 LEU 87 H 0.04 0.56 0.31 -0.55 8.37 8.74 2i0sH1 LEU 87 HA -0.05 0.26 0.57 -0.75 4.35 4.37 2i0sH1 LEU 87 HB2 -0.04 -0.04 0.13 -0.04 1.64 1.65 2i0sH1 LEU 87 HB3 -0.10 -0.14 -0.03 -0.04 1.64 1.33 2i0sH1 LEU 87 HG -0.11 0.19 0.09 -0.04 1.64 1.77 2i0sH1 LEU 87 HD13 -0.08 0.04 -0.21 -0.04 0.93 0.64 2i0sH1 LEU 87 HD23 -0.58 -0.00 -0.08 -0.04 0.89 0.19 2i0sH1 CYS 88 H -0.00 0.61 0.24 -0.55 8.50 8.80 2i0sH1 CYS 88 HA -0.05 0.06 0.19 -0.75 4.58 4.03 2i0sH1 CYS 88 HB2 0.02 0.06 -0.12 -0.04 2.97 2.90 2i0sH1 CYS 88 HB3 0.01 0.03 -0.10 -0.04 2.97 2.87 2i0sH1 SER 89 H -0.00 0.11 -0.47 -0.55 8.46 7.55 2i0sH1 SER 89 HA -0.00 0.20 -0.07 -0.75 4.49 3.86 2i0sH1 SER 89 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.88 2i0sH1 SER 89 HB3 0.01 -0.13 -0.25 -0.04 3.93 3.53 2i0sH1 CYS 90 H -0.02 0.54 -0.46 -0.55 8.50 8.01 2i0sH1 CYS 90 HA -0.02 0.16 0.84 -0.75 4.58 4.80 2i0sH1 CYS 90 HB2 -0.01 0.20 -0.13 -0.04 2.97 2.98 2i0sH1 CYS 90 HB3 -0.02 -0.08 0.06 -0.04 2.97 2.89 2i0sH1 CYS 91 H -0.03 0.45 -0.37 -0.55 8.50 8.01 2i0sH1 CYS 91 HA -0.05 0.18 0.66 -0.75 4.58 4.62 2i0sH1 CYS 91 HB2 -0.08 0.05 0.04 -0.04 2.97 2.94 2i0sH1 CYS 91 HB3 -0.15 0.01 0.10 -0.04 2.97 2.89 2i0sH1 GLY 92 H -0.01 0.16 -0.24 -0.55 8.43 7.79 2i0sH1 GLY 92 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 2i0sH1 GLY 92 HA3 0.01 0.12 0.62 -0.51 4.01 4.26 2i0sH1 GLY 93 H 0.00 0.18 -0.20 -0.55 8.43 7.87 2i0sH1 GLY 93 HA2 0.01 0.15 0.58 -0.51 4.01 4.24 2i0sH1 GLY 93 HA3 0.01 0.14 0.14 -0.51 4.01 3.80 2i0sH1 THR 94 H 0.01 0.45 0.11 -0.55 8.28 8.30 2i0sH1 THR 94 HA -0.00 0.23 0.64 -0.75 4.39 4.51 2i0sH1 THR 94 HB -0.00 -0.09 0.13 -0.04 4.32 4.32 2i0sH1 THR 94 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.03 2i0sH1 THR 95 H 0.01 0.17 0.07 -0.55 8.28 7.98 2i0sH1 THR 95 HA 0.05 0.03 0.35 -0.75 4.39 4.08 2i0sH1 THR 95 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 2i0sH1 THR 95 HG23 0.08 0.01 0.04 -0.04 1.22 1.30 2i0sH1 THR 96 H 0.01 -0.03 -0.38 -0.55 8.28 7.33 2i0sH1 THR 96 HA 0.00 0.27 0.82 -0.75 4.39 4.72 2i0sH1 THR 96 HB -0.01 0.05 0.13 -0.04 4.32 4.45 2i0sH1 THR 96 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.04 2i0sH1 THR 97 H 0.01 0.23 -0.26 -0.55 8.28 7.71 2i0sH1 THR 97 HA -0.00 0.20 0.81 -0.75 4.39 4.64 2i0sH1 THR 97 HB -0.00 0.14 -0.03 -0.04 4.32 4.39 2i0sH1 THR 97 HG23 -0.01 -0.02 -0.24 -0.04 1.22 0.92 2i0sH1 CYS 98 H 0.01 0.14 0.03 -0.55 8.50 8.12 2i0sH1 CYS 98 HA 0.04 0.04 0.27 -0.75 4.58 4.18 2i0sH1 CYS 98 HB2 0.01 0.00 0.04 -0.04 2.97 2.98 2i0sH1 CYS 98 HB3 0.03 0.13 -0.17 -0.04 2.97 2.92 2i0sH1 PRO 99 HA 0.02 0.20 0.19 -0.51 4.44 4.34 2i0sH1 PRO 99 HB2 0.12 -0.01 -0.13 -0.04 2.28 2.22 2i0sH1 PRO 99 HB3 0.09 0.26 -0.00 -0.04 2.02 2.33 2i0sH1 PRO 99 HG2 0.16 -0.01 -0.05 -0.04 2.03 2.09 2i0sH1 PRO 99 HG3 0.05 -0.06 -0.20 -0.04 2.03 1.78 2i0sH1 PRO 99 HD2 0.13 0.01 0.05 -0.04 3.68 3.82 2i0sH1 PRO 99 HD3 0.05 0.09 0.09 -0.04 3.65 3.84 2i0sH1 PRO 100 HA -0.02 -0.02 0.39 -0.51 4.44 4.28 2i0sH1 PRO 100 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 2i0sH1 PRO 100 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.04 2i0sH1 PRO 100 HG2 -0.01 0.00 0.10 -0.04 2.03 2.09 2i0sH1 PRO 100 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 2i0sH1 PRO 100 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 2i0sH1 PRO 100 HD3 0.00 0.30 0.18 -0.04 3.65 4.09 2i0sH1 GLY 101 H -0.03 0.11 0.17 -0.55 8.43 8.14 2i0sH1 GLY 101 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.71 2i0sH1 GLY 101 HA3 -0.06 0.06 0.30 -0.51 4.01 3.80 2i0sH1 SER 102 H -0.05 0.48 -0.24 -0.55 8.46 8.11 2i0sH1 SER 102 HA -0.07 0.30 0.80 -0.75 4.49 4.76 2i0sH1 SER 102 HB2 -0.02 -0.14 -0.14 -0.04 3.95 3.60 2i0sH1 SER 102 HB3 -0.28 0.03 -0.22 -0.04 3.93 3.42 2i0sH1 THR 103 H 0.01 0.49 0.31 -0.55 8.28 8.54 2i0sH1 THR 103 HA 0.01 0.17 0.60 -0.75 4.39 4.42 2i0sH1 THR 103 HB 0.03 -0.05 0.09 -0.04 4.32 4.35 2i0sH1 THR 103 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 2i0sH1 PRO 104 HA 0.07 0.22 0.63 -0.51 4.44 4.85 2i0sH1 PRO 104 HB2 -0.00 0.00 -0.07 -0.04 2.28 2.17 2i0sH1 PRO 104 HB3 -0.03 0.05 0.06 -0.04 2.02 2.05 2i0sH1 PRO 104 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 2i0sH1 PRO 104 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 2i0sH1 PRO 104 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2i0sH1 PRO 104 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 2i0sH1 SER 105 H 0.17 0.53 0.34 -0.55 8.46 8.95 2i0sH1 SER 105 HA 0.15 0.09 0.81 -0.75 4.49 4.79 2i0sH1 SER 105 HB2 0.25 0.10 0.23 -0.04 3.95 4.48 2i0sH1 SER 105 HB3 0.22 -0.10 0.10 -0.04 3.93 4.11 2i0sH1 PRO 106 HA 0.13 0.11 0.55 -0.51 4.44 4.72 2i0sH1 PRO 106 HB2 0.10 0.00 0.01 -0.04 2.28 2.35 2i0sH1 PRO 106 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 2i0sH1 PRO 106 HG2 0.15 0.00 -0.03 -0.04 2.03 2.11 2i0sH1 PRO 106 HG3 0.10 0.05 0.00 -0.04 2.03 2.15 2i0sH1 PRO 106 HD2 0.16 0.03 0.20 -0.04 3.68 4.03 2i0sH1 PRO 106 HD3 0.11 0.21 0.19 -0.04 3.65 4.11 2i0sH1 ILE 107 H 0.21 0.13 -0.17 -0.55 8.25 7.87 2i0sH1 ILE 107 HA 0.04 0.16 0.73 -0.75 4.18 4.36 2i0sH1 ILE 107 HB 0.35 0.02 0.06 -0.04 1.89 2.29 2i0sH1 ILE 107 HG12 0.28 -0.08 0.01 -0.04 1.49 1.66 2i0sH1 ILE 107 HG13 0.51 0.16 -0.06 -0.04 1.21 1.77 2i0sH1 ILE 107 HG23 0.23 -0.01 -0.14 -0.04 0.93 0.97 2i0sH1 ILE 107 HD13 0.49 -0.04 -0.07 -0.04 0.88 1.22 2i0sH1 SER 108 H -0.45 0.33 0.07 -0.55 8.46 7.87 2i0sH1 SER 108 HA -0.66 0.13 0.40 -0.75 4.49 3.60 2i0sH1 SER 108 HB2 -0.47 0.14 -0.45 -0.04 3.95 3.14 2i0sH1 SER 108 HB3 -0.83 0.07 -0.49 -0.04 3.93 2.64 2i0sH1 ILE 110 HA 0.00 -0.11 0.38 -0.75 4.18 3.69 2i0sH1 ILE 110 HB -0.04 -0.03 0.16 -0.04 1.89 1.94 2i0sH1 ILE 110 HG12 0.01 0.13 0.18 -0.04 1.49 1.76 2i0sH1 ILE 110 HG13 0.03 -0.01 -0.28 -0.04 1.21 0.91 2i0sH1 ILE 110 HG23 -0.16 -0.02 -0.20 -0.04 0.93 0.50 2i0sH1 ILE 110 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 2i0sH1 GLY 111 H 0.02 0.47 0.39 -0.55 8.43 8.76 2i0sH1 GLY 111 HA2 0.08 0.00 0.32 -0.51 4.01 3.90 2i0sH1 GLY 111 HA3 0.16 0.17 0.56 -0.51 4.01 4.39 2i0sH1 THR 112 H 0.10 0.22 0.21 -0.55 8.28 8.25 2i0sH1 THR 112 HA 0.10 0.34 1.25 -0.75 4.39 5.32 2i0sH1 THR 112 HB 0.09 -0.03 -0.04 -0.04 4.32 4.29 2i0sH1 THR 112 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 2i0sH1 CYS 113 H 0.23 0.55 0.34 -0.55 8.50 9.08 2i0sH1 CYS 113 HA 0.21 0.14 0.82 -0.75 4.58 4.99 2i0sH1 CYS 113 HB2 0.35 -0.08 -0.01 -0.04 2.97 3.19 2i0sH1 CYS 113 HB3 0.34 0.25 0.07 -0.04 2.97 3.59 2i0sH1 HIS 114 H 0.28 0.18 0.14 -0.55 8.41 8.46 2i0sH1 HIS 114 HA 0.03 0.11 0.72 -0.75 4.63 4.72 2i0sH1 HIS 114 HB2 0.02 -0.00 0.02 -0.04 3.26 3.26 2i0sH1 HIS 114 HB3 0.03 -0.00 0.08 -0.04 3.20 3.26 2i0sH1 HIS 114 HD2 -0.08 -0.05 -0.28 -0.04 6.97 6.51 2i0sH1 HIS 114 HE1 -0.09 0.23 -0.21 -0.04 7.75 7.63 2i0sH1 ASN 115 H -0.65 0.87 0.30 -0.55 8.53 8.50 2i0sH1 ASN 115 HA -1.14 0.17 0.79 -0.75 4.76 3.83 2i0sH1 ASN 115 HB2 -2.12 0.10 -0.01 -0.04 2.88 0.81 2i0sH1 ASN 115 HB3 -0.65 0.01 0.20 -0.04 2.79 2.31 2i0sH1 ASN 115 HD21 -0.49 -0.05 -0.19 -0.04 7.03 6.26 2i0sH1 ASN 115 HD22 -0.86 0.11 -0.13 -0.04 7.74 6.81 2i0sH1 PRO 116 HA -0.22 0.13 0.45 -0.51 4.44 4.30 2i0sH1 PRO 116 HB2 -0.22 0.04 0.04 -0.04 2.28 2.10 2i0sH1 PRO 116 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 2i0sH1 PRO 116 HG2 -0.82 -0.00 0.02 -0.04 2.03 1.19 2i0sH1 PRO 116 HG3 -0.16 0.09 0.08 -0.04 2.03 2.00 2i0sH1 PRO 116 HD2 -0.49 0.01 0.27 -0.04 3.68 3.43 2i0sH1 PRO 116 HD3 -0.11 0.40 0.20 -0.04 3.65 4.10 2i0sH1 HIS 117 H -0.59 0.04 -0.33 -0.55 8.41 6.98 2i0sH1 HIS 117 HA -0.14 0.19 0.57 -0.75 4.63 4.50 2i0sH1 HIS 117 HB2 -0.34 -0.04 -0.00 -0.04 3.26 2.84 2i0sH1 HIS 117 HB3 -0.06 0.01 0.03 -0.04 3.20 3.13 2i0sH1 HIS 117 HD2 0.03 0.05 -0.02 -0.04 6.97 6.98 2i0sH1 HIS 117 HE1 0.25 -0.03 0.05 -0.04 7.75 7.99 2i0sH1 ASP 118 H -0.42 0.03 -0.11 -0.55 8.40 7.36 2i0sH1 ASP 118 HA -0.29 0.27 0.85 -0.75 4.63 4.71 2i0sH1 ASP 118 HB2 -0.22 0.06 0.12 -0.04 2.71 2.64 2i0sH1 ASP 118 HB3 -0.61 -0.05 -0.07 -0.04 2.70 1.93 2i0sH1 GLY 119 H -0.34 0.24 -0.02 -0.55 8.43 7.76 2i0sH1 GLY 119 HA2 -0.13 0.02 0.29 -0.51 4.01 3.68 2i0sH1 GLY 119 HA3 -0.09 0.08 0.37 -0.51 4.01 3.87 2i0sH1 LYS 120 H -0.30 -0.01 -0.16 -0.55 8.42 7.39 2i0sH1 LYS 120 HA -0.15 0.22 0.82 -0.75 4.32 4.45 2i0sH1 LYS 120 HB2 -0.21 -0.06 -0.06 -0.04 1.87 1.50 2i0sH1 LYS 120 HB3 -0.43 0.02 0.08 -0.04 1.79 1.41 2i0sH1 LYS 120 HG2 -0.13 0.03 -0.06 -0.04 1.46 1.26 2i0sH1 LYS 120 HG3 -0.13 0.12 -0.29 -0.04 1.46 1.13 2i0sH1 LYS 120 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 2i0sH1 LYS 120 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.50 2i0sH1 LYS 120 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 2i0sH1 LYS 120 HE3 -0.06 0.13 -0.00 -0.04 2.99 3.01 2i0sH1 ASP 121 H -0.27 0.22 0.21 -0.55 8.40 8.01 2i0sH1 ASP 121 HA -0.01 0.23 0.96 -0.75 4.63 5.05 2i0sH1 ASP 121 HB2 -0.06 -0.01 0.11 -0.04 2.71 2.70 2i0sH1 ASP 121 HB3 0.03 0.04 -0.05 -0.04 2.70 2.68 2i0sH1 TYR 122 H 0.25 0.69 0.36 -0.55 8.29 9.04 2i0sH1 TYR 122 HA 0.05 0.09 1.12 -0.75 4.56 5.07 2i0sH1 TYR 122 HB2 0.42 0.01 0.02 -0.04 3.06 3.47 2i0sH1 TYR 122 HB3 0.18 0.11 -0.04 -0.04 2.98 3.18 2i0sH1 TYR 122 HD2 -0.10 0.05 -0.30 -0.04 7.15 6.76 2i0sH1 TYR 122 HE2 -0.20 -0.04 -0.15 -0.04 6.85 6.41 2i0sH1 LEU 123 H 0.13 0.68 0.22 -0.55 8.37 8.85 2i0sH1 LEU 123 HA 0.05 0.19 0.82 -0.75 4.35 4.67 2i0sH1 LEU 123 HB2 0.03 -0.04 -0.03 -0.04 1.64 1.56 2i0sH1 LEU 123 HB3 0.04 -0.08 0.09 -0.04 1.64 1.65 2i0sH1 LEU 123 HG -0.01 -0.02 -0.22 -0.04 1.64 1.35 2i0sH1 LEU 123 HD13 -0.00 0.06 0.03 -0.04 0.93 0.97 2i0sH1 LEU 123 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2i0sH1 ILE 124 H -0.04 0.89 0.47 -0.55 8.25 9.02 2i0sH1 ILE 124 HA -0.16 0.22 0.93 -0.75 4.18 4.41 2i0sH1 ILE 124 HB -0.38 0.02 -0.04 -0.04 1.89 1.44 2i0sH1 ILE 124 HG12 0.02 0.01 -0.25 -0.04 1.49 1.22 2i0sH1 ILE 124 HG13 -0.14 0.05 -0.11 -0.04 1.21 0.97 2i0sH1 ILE 124 HG23 -0.77 0.02 -0.24 -0.04 0.93 -0.11 2i0sH1 ILE 124 HD13 -0.15 0.01 -0.25 -0.04 0.88 0.45 2i0sH1 SER 125 H -0.20 0.73 0.32 -0.55 8.46 8.76 2i0sH1 SER 125 HA -0.23 0.20 0.87 -0.75 4.49 4.58 2i0sH1 SER 125 HB2 0.04 -0.01 0.14 -0.04 3.95 4.07 2i0sH1 SER 125 HB3 -0.24 0.01 -0.06 -0.04 3.93 3.60 2i0sH1 TYR 126 H -0.11 0.30 0.04 -0.55 8.29 7.97 2i0sH1 TYR 126 HA -0.02 0.32 0.78 -0.75 4.56 4.88 2i0sH1 TYR 126 HB2 -0.15 0.03 0.24 -0.04 3.06 3.14 2i0sH1 TYR 126 HB3 -0.04 -0.00 0.17 -0.04 2.98 3.07 2i0sH1 TYR 126 HD2 -0.05 0.14 -0.10 -0.04 7.15 7.10 2i0sH1 TYR 126 HE2 -0.00 0.01 -0.26 -0.04 6.85 6.55 2i0sH1 HIS 127 H 0.11 0.25 -0.13 -0.55 8.41 8.09 2i0sH1 HIS 127 HA 0.04 0.11 0.52 -0.75 4.63 4.55 2i0sH1 HIS 127 HB2 0.02 -0.06 0.02 -0.04 3.26 3.20 2i0sH1 HIS 127 HB3 0.05 0.08 0.08 -0.04 3.20 3.36 2i0sH1 HIS 127 HD2 -0.05 0.02 -0.07 -0.04 6.97 6.83 2i0sH1 HIS 127 HE1 -0.02 0.07 -0.25 -0.04 7.75 7.51 2i0sH1 ASP 128 H 0.24 0.17 0.27 -0.55 8.40 8.53 2i0sH1 ASP 128 HA 0.23 0.17 1.10 -0.75 4.63 5.38 2i0sH1 ASP 128 HB2 0.29 -0.04 -0.02 -0.04 2.71 2.90 2i0sH1 ASP 128 HB3 0.33 0.09 0.07 -0.04 2.70 3.15 2i0sH1 CYS 129 H 0.09 0.67 0.33 -0.55 8.50 9.04 2i0sH1 CYS 129 HA 0.09 0.30 0.59 -0.75 4.58 4.80 2i0sH1 CYS 129 HB2 0.08 -0.07 0.04 -0.04 2.97 2.97 2i0sH1 CYS 129 HB3 0.08 0.02 -0.17 -0.04 2.97 2.87 2i0sH1 CYS 130 H 0.06 0.28 0.27 -0.55 8.50 8.55 2i0sH1 CYS 130 HA 0.08 0.16 0.93 -0.75 4.58 4.99 2i0sH1 CYS 130 HB2 0.08 0.01 0.03 -0.04 2.97 3.04 2i0sH1 CYS 130 HB3 0.10 0.17 0.11 -0.04 2.97 3.30 2i0sH1 GLY 131 H 0.05 0.63 0.23 -0.55 8.43 8.79 2i0sH1 GLY 131 HA2 0.01 -0.13 0.29 -0.51 4.01 3.67 2i0sH1 GLY 131 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 2i0sH1 LYS 132 H -0.04 0.22 -0.21 -0.55 8.42 7.84 2i0sH1 LYS 132 HA -0.08 0.08 0.51 -0.75 4.32 4.08 2i0sH1 LYS 132 HB2 -0.63 -0.06 -0.14 -0.04 1.87 1.00 2i0sH1 LYS 132 HB3 -0.38 0.07 -0.03 -0.04 1.79 1.41 2i0sH1 LYS 132 HG2 -0.14 -0.06 0.10 -0.04 1.46 1.31 2i0sH1 LYS 132 HG3 -0.19 0.20 -0.24 -0.04 1.46 1.19 2i0sH1 LYS 132 HD2 -0.39 0.03 -0.27 -0.04 1.69 1.03 2i0sH1 LYS 132 HD3 -0.28 -0.05 -0.08 -0.04 1.68 1.23 2i0sH1 LYS 132 HE2 -0.10 -0.11 -0.01 -0.04 2.99 2.73 2i0sH1 LYS 132 HE3 -0.11 0.15 -0.02 -0.04 2.99 2.96 2i0sH1 THR 133 H -0.02 0.09 0.03 -0.55 8.28 7.84 2i0sH1 THR 133 HA 0.06 0.05 0.47 -0.75 4.39 4.21 2i0sH1 THR 133 HB 0.03 -0.02 0.11 -0.04 4.32 4.39 2i0sH1 THR 133 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2i0sH1 ALA 134 H 0.06 -0.01 0.15 -0.55 8.40 8.06 2i0sH1 ALA 134 HA 0.02 0.21 0.42 -0.75 4.34 4.23 2i0sH1 ALA 134 HB3 0.09 -0.04 0.11 -0.04 1.41 1.53 2i0sH1 CYS 135 H -0.42 0.56 0.35 -0.55 8.50 8.44 2i0sH1 CYS 135 HA -0.23 0.12 0.46 -0.75 4.58 4.18 2i0sH1 CYS 135 HB2 -0.86 0.06 0.08 -0.04 2.97 2.21 2i0sH1 CYS 135 HB3 -0.48 -0.02 0.21 -0.04 2.97 2.64 2i0sH1 GLY 136 H -2.14 0.06 -0.07 -0.55 8.43 5.73 2i0sH1 GLY 136 HA2 -0.98 -0.05 0.21 -0.51 4.01 2.68 2i0sH1 GLY 136 HA3 -0.41 0.16 0.29 -0.51 4.01 3.54 2i0sH1 ARG 137 H -0.37 0.12 -0.36 -0.55 8.46 7.30 2i0sH1 ARG 137 HA -0.03 0.10 0.70 -0.75 4.34 4.35 2i0sH1 ARG 137 HB2 -0.10 0.03 -0.11 -0.04 1.90 1.69 2i0sH1 ARG 137 HB3 -0.03 0.00 -0.02 -0.04 1.80 1.70 2i0sH1 ARG 137 HG2 -0.05 -0.05 -0.01 -0.04 1.67 1.52 2i0sH1 ARG 137 HG3 -0.10 -0.02 -0.28 -0.04 1.67 1.23 2i0sH1 ARG 137 HD2 -0.11 0.10 -0.02 -0.04 3.22 3.14 2i0sH1 ARG 137 HD3 -0.06 0.17 0.05 -0.04 3.22 3.34 2i0sH1 CYS 138 H 0.04 0.15 0.16 -0.55 8.50 8.30 2i0sH1 CYS 138 HA 0.05 0.05 0.38 -0.75 4.58 4.30 2i0sH1 CYS 138 HB2 0.03 0.05 -0.02 -0.04 2.97 2.99 2i0sH1 CYS 138 HB3 0.01 0.06 0.19 -0.04 2.97 3.19 2i0sH1 GLN 139 H 0.15 0.06 -0.12 -0.55 8.47 8.01 2i0sH1 GLN 139 HA 0.01 0.15 0.36 -0.75 4.36 4.13 2i0sH1 GLN 139 HB2 0.29 -0.00 -0.11 -0.04 2.15 2.29 2i0sH1 GLN 139 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 2i0sH1 GLN 139 HG2 -0.11 0.07 -0.28 -0.04 2.40 2.04 2i0sH1 GLN 139 HG3 -0.40 -0.06 -0.14 -0.04 2.39 1.75 2i0sH1 GLN 139 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.79 2i0sH1 GLN 139 HE22 -0.15 0.06 -0.11 -0.04 7.69 7.46 2i0sH1 CYS 140 H -0.09 0.68 0.35 -0.55 8.50 8.89 2i0sH1 CYS 140 HA -0.02 0.09 0.89 -0.75 4.58 4.78 2i0sH1 CYS 140 HB2 -0.07 0.04 0.03 -0.04 2.97 2.92 2i0sH1 CYS 140 HB3 -0.03 -0.05 0.15 -0.04 2.97 3.00 2i0sH1 ASN 141 H -0.04 0.08 0.06 -0.55 8.53 8.09 2i0sH1 ASN 141 HA -0.10 0.24 0.78 -0.75 4.76 4.93 2i0sH1 ASN 141 HB2 -0.08 0.00 -0.14 -0.04 2.88 2.63 2i0sH1 ASN 141 HB3 -0.05 -0.05 0.11 -0.04 2.79 2.76 2i0sH1 ASN 141 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.91 2i0sH1 ASN 141 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.64 2i0sH1 THR 142 H -0.06 0.38 0.13 -0.55 8.28 8.18 2i0sH1 THR 142 HA -0.02 0.06 0.72 -0.75 4.39 4.40 2i0sH1 THR 142 HB 0.01 0.04 0.09 -0.04 4.32 4.42 2i0sH1 THR 142 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 2i0sH1 GLN 143 H -0.01 0.05 0.23 -0.55 8.47 8.19 2i0sH1 GLN 143 HA -0.06 0.23 0.79 -0.75 4.36 4.56 2i0sH1 GLN 143 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.09 2i0sH1 GLN 143 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 2i0sH1 GLN 143 HG2 -0.05 0.14 -0.55 -0.04 2.40 1.89 2i0sH1 GLN 143 HG3 -0.03 -0.05 -0.11 -0.04 2.39 2.15 2i0sH1 GLN 143 HE21 -0.12 -0.05 -0.21 -0.04 6.97 6.55 2i0sH1 GLN 143 HE22 -0.09 0.01 -0.33 -0.04 7.69 7.23 2i0sH1 THR 144 H 0.00 0.55 0.26 -0.55 8.28 8.55 2i0sH1 THR 144 HA 0.02 -0.04 0.45 -0.75 4.39 4.06 2i0sH1 THR 144 HB 0.06 0.07 0.15 -0.04 4.32 4.56 2i0sH1 THR 144 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 2i0sH1 ARG 145 H 0.02 0.08 0.27 -0.55 8.46 8.28 2i0sH1 ARG 145 HA 0.03 -0.03 0.34 -0.75 4.34 3.93 2i0sH1 ARG 145 HB2 0.06 0.16 -0.11 -0.04 1.90 1.97 2i0sH1 ARG 145 HB3 0.05 -0.01 0.24 -0.04 1.80 2.04 2i0sH1 ARG 145 HG2 0.03 -0.01 0.09 -0.04 1.67 1.75 2i0sH1 ARG 145 HG3 0.04 -0.07 0.02 -0.04 1.67 1.61 2i0sH1 ARG 145 HD2 0.05 -0.02 0.04 -0.04 3.22 3.25 2i0sH1 ARG 145 HD3 0.04 -0.04 0.01 -0.04 3.22 3.18 2i0sH1 GLU 146 H -0.00 0.31 -0.56 -0.55 8.60 7.80 2i0sH1 GLU 146 HA 0.00 0.31 0.56 -0.75 4.29 4.41 2i0sH1 GLU 146 HB2 -0.05 -0.01 -0.04 -0.04 2.09 1.95 2i0sH1 GLU 146 HB3 -0.02 -0.07 0.07 -0.04 1.99 1.93 2i0sH1 GLU 146 HG2 -0.03 0.40 0.29 -0.04 2.34 2.96 2i0sH1 GLU 146 HG3 -0.09 -0.04 0.02 -0.04 2.34 2.19 2i0sH1 ARG 147 H 0.02 0.54 0.21 -0.55 8.46 8.68 2i0sH1 ARG 147 HA -0.04 0.12 0.81 -0.75 4.34 4.48 2i0sH1 ARG 147 HB2 -0.02 0.04 0.07 -0.04 1.90 1.94 2i0sH1 ARG 147 HB3 -0.10 -0.08 0.11 -0.04 1.80 1.68 2i0sH1 ARG 147 HG2 0.02 0.27 -0.39 -0.04 1.67 1.53 2i0sH1 ARG 147 HG3 0.03 -0.08 -0.03 -0.04 1.67 1.55 2i0sH1 ARG 147 HD2 0.03 -0.10 0.02 -0.04 3.22 3.14 2i0sH1 ARG 147 HD3 0.01 0.22 0.01 -0.04 3.22 3.42 2i0sH1 PRO 148 HA -0.46 0.14 0.47 -0.51 4.44 4.08 2i0sH1 PRO 148 HB2 -0.88 -0.10 0.03 -0.04 2.28 1.28 2i0sH1 PRO 148 HB3 -0.28 0.03 0.13 -0.04 2.02 1.87 2i0sH1 PRO 148 HG2 -0.10 0.04 0.06 -0.04 2.03 1.98 2i0sH1 PRO 148 HG3 -0.10 0.09 0.04 -0.04 2.03 2.01 2i0sH1 PRO 148 HD2 -0.50 0.07 0.14 -0.04 3.68 3.35 2i0sH1 PRO 148 HD3 -0.11 0.21 0.21 -0.04 3.65 3.92 2i0sH1 GLY 149 H -0.64 0.15 0.10 -0.55 8.43 7.50 2i0sH1 GLY 149 HA2 -0.22 0.15 0.14 -0.51 4.01 3.57 2i0sH1 GLY 149 HA3 -0.17 0.05 0.29 -0.51 4.01 3.66 2i0sH1 TYR 150 H -0.45 0.04 -0.41 -0.55 8.29 6.91 2i0sH1 TYR 150 HA 0.01 0.13 0.70 -0.75 4.56 4.64 2i0sH1 TYR 150 HB2 0.00 0.03 0.10 -0.04 3.06 3.15 2i0sH1 TYR 150 HB3 -0.02 -0.01 0.05 -0.04 2.98 2.96 2i0sH1 TYR 150 HD2 -0.01 0.01 -0.20 -0.04 7.15 6.91 2i0sH1 TYR 150 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 2i0sH1 GLU 151 H -0.27 0.60 -0.38 -0.55 8.60 8.01 2i0sH1 GLU 151 HA 0.14 0.11 0.51 -0.75 4.29 4.29 2i0sH1 GLU 151 HB2 -0.06 0.05 0.07 -0.04 2.09 2.12 2i0sH1 GLU 151 HB3 0.07 -0.02 0.11 -0.04 1.99 2.10 2i0sH1 GLU 151 HG2 0.17 0.09 0.05 -0.04 2.34 2.61 2i0sH1 GLU 151 HG3 0.17 -0.05 -0.10 -0.04 2.34 2.32 2i0sH1 PHE 152 H 0.23 0.17 -0.15 -0.55 8.34 8.04 2i0sH1 PHE 152 HA -0.03 0.03 0.00 -0.75 4.62 3.86 2i0sH1 PHE 152 HB2 -0.09 0.11 0.12 -0.04 3.15 3.25 2i0sH1 PHE 152 HB3 -0.36 -0.03 0.05 -0.04 3.06 2.68 2i0sH1 PHE 152 HD2 -0.32 0.04 0.02 -0.04 7.28 6.98 2i0sH1 PHE 152 HE2 -0.28 -0.03 -0.03 -0.04 7.38 6.98 2i0sH1 PHE 152 HZ -0.39 -0.03 -0.04 -0.04 7.32 6.82 2i0sH1 PHE 153 H 0.29 0.03 -0.14 -0.55 8.34 7.97 2i0sH1 PHE 153 HA 0.05 0.18 0.54 -0.75 4.62 4.63 2i0sH1 PHE 153 HB2 0.04 -0.07 0.08 -0.04 3.15 3.16 2i0sH1 PHE 153 HB3 -0.11 0.13 0.24 -0.04 3.06 3.29 2i0sH1 PHE 153 HD2 -0.14 0.13 0.07 -0.04 7.28 7.30 2i0sH1 PHE 153 HE2 0.20 -0.03 0.01 -0.04 7.38 7.51 2i0sH1 PHE 153 HZ 0.27 -0.02 -0.01 -0.04 7.32 7.52 2i0sH1 LEU 154 H 0.11 0.38 -0.33 -0.55 8.37 7.99 2i0sH1 LEU 154 HA 0.06 0.46 0.93 -0.75 4.35 5.05 2i0sH1 LEU 154 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 2i0sH1 LEU 154 HB3 0.04 0.02 0.29 -0.04 1.64 1.95 2i0sH1 LEU 154 HG 0.10 -0.15 -0.11 -0.04 1.64 1.45 2i0sH1 LEU 154 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 2i0sH1 LEU 154 HD23 0.06 0.06 -0.01 -0.04 0.89 0.97 2i0sH1 HIS 155 H 0.10 0.38 -0.24 -0.55 8.41 8.11 2i0sH1 HIS 155 HA -0.08 0.13 0.66 -0.75 4.63 4.59 2i0sH1 HIS 155 HB2 -0.13 0.16 -0.28 -0.04 3.26 2.97 2i0sH1 HIS 155 HB3 -0.30 0.16 0.09 -0.04 3.20 3.11 2i0sH1 HIS 155 HD2 -0.28 0.05 -0.12 -0.04 6.97 6.57 2i0sH1 HIS 155 HE1 -0.09 0.04 -0.02 -0.04 7.75 7.63 2i0sH1 ASN 156 H -0.31 0.11 0.15 -0.55 8.53 7.94 2i0sH1 ASN 156 HA -0.11 0.27 1.02 -0.75 4.76 5.19 2i0sH1 ASN 156 HB2 -0.17 -0.04 0.19 -0.04 2.88 2.81 2i0sH1 ASN 156 HB3 -0.17 0.14 -0.11 -0.04 2.79 2.61 2i0sH1 ASN 156 HD21 -0.16 0.15 -0.24 -0.04 7.03 6.75 2i0sH1 ASN 156 HD22 -0.26 0.32 -0.30 -0.04 7.74 7.47 2i0sH1 ASP 157 H -1.24 0.07 -0.06 -0.55 8.40 6.63 2i0sH1 ASP 157 HA -0.29 0.23 0.79 -0.75 4.63 4.61 2i0sH1 ASP 157 HB2 -0.24 -0.05 0.05 -0.04 2.71 2.43 2i0sH1 ASP 157 HB3 -0.13 -0.00 0.18 -0.04 2.70 2.71 2i0sH1 VAL 158 H -0.54 0.20 -0.32 -0.55 8.24 7.03 2i0sH1 VAL 158 HA -0.28 0.17 0.82 -0.75 4.13 4.08 2i0sH1 VAL 158 HB -0.49 -0.01 -0.01 -0.04 2.12 1.56 2i0sH1 VAL 158 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2i0sH1 VAL 158 HG23 -1.21 0.00 -0.17 -0.04 0.95 -0.47 2i0sH1 ASN 159 H -0.30 0.15 0.09 -0.55 8.53 7.93 2i0sH1 ASN 159 HA -0.28 0.13 0.55 -0.75 4.76 4.41 2i0sH1 ASN 159 HB2 -0.15 0.05 0.11 -0.04 2.88 2.85 2i0sH1 ASN 159 HB3 -0.13 0.00 0.22 -0.04 2.79 2.84 2i0sH1 ASN 159 HD21 0.09 0.58 0.03 -0.04 7.03 7.69 2i0sH1 ASN 159 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 2i0sH1 TRP 160 H 0.02 0.32 0.23 -0.55 7.97 7.98 2i0sH1 TRP 160 HA -0.00 0.09 0.43 -0.75 4.62 4.38 2i0sH1 TRP 160 HB2 -0.02 0.08 0.20 -0.04 3.23 3.45 2i0sH1 TRP 160 HB3 0.02 0.07 0.16 -0.04 3.23 3.43 2i0sH1 TRP 160 HD1 -0.17 0.07 0.11 -0.04 7.22 7.20 2i0sH1 TRP 160 HE1 -0.31 0.56 0.14 -0.04 10.20 10.55 2i0sH1 TRP 160 HE3 0.06 -0.06 -0.11 -0.04 7.59 7.44 2i0sH1 TRP 160 HZ2 -0.81 0.30 -0.03 -0.04 7.44 6.86 2i0sH1 TRP 160 HZ3 0.20 -0.05 -0.05 -0.04 7.13 7.19 2i0sH1 TRP 160 HH2 -0.62 -0.06 -0.10 -0.04 7.19 6.37 2i0sH1 CYS 161 H 0.16 0.05 -0.43 -0.55 8.50 7.73 2i0sH1 CYS 161 HA 0.20 0.14 0.71 -0.75 4.58 4.87 2i0sH1 CYS 161 HB2 0.18 0.08 -0.08 -0.04 2.97 3.11 2i0sH1 CYS 161 HB3 0.14 -0.01 0.02 -0.04 2.97 3.08 2i0sH1 MET 162 H 0.04 0.40 -0.28 -0.55 8.47 8.08 2i0sH1 MET 162 HA 0.02 0.02 0.20 -0.75 4.52 4.00 2i0sH1 MET 162 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.11 2i0sH1 MET 162 HB3 -0.11 0.14 0.17 -0.04 2.03 2.19 2i0sH1 MET 162 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.55 2i0sH1 MET 162 HG3 0.05 0.01 -0.28 -0.04 2.56 2.30 2i0sH1 MET 162 HE3 -0.94 -0.02 -0.14 -0.04 2.10 0.96 2i0sH1 ALA 163 H 0.13 0.08 -0.43 -0.55 8.40 7.64 2i0sH1 ALA 163 HA 0.07 0.20 0.82 -0.75 4.34 4.68 2i0sH1 ALA 163 HB3 0.14 -0.01 0.01 -0.04 1.41 1.50 2i0sH1 ASN 164 H 0.10 0.42 -0.20 -0.55 8.53 8.30 2i0sH1 ASN 164 HA 0.08 0.08 0.55 -0.75 4.76 4.71 2i0sH1 ASN 164 HB2 0.09 0.19 -0.04 -0.04 2.88 3.08 2i0sH1 ASN 164 HB3 0.07 -0.11 -0.06 -0.04 2.79 2.65 2i0sH1 ASN 164 HD21 0.09 0.36 -0.30 -0.04 7.03 7.14 2i0sH1 ASN 164 HD22 0.07 -0.11 -0.05 -0.04 7.74 7.61 2i0sH1 GLU 165 H 0.05 0.13 0.11 -0.55 8.60 8.34 2i0sH1 GLU 165 HA 0.03 0.08 0.37 -0.75 4.29 4.02 2i0sH1 GLU 165 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 2i0sH1 GLU 165 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 2i0sH1 GLU 165 HG2 0.02 0.00 -0.15 -0.04 2.34 2.17 2i0sH1 GLU 165 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 2i0sH1 ASN 166 H 0.04 0.13 -0.16 -0.55 8.53 7.99 2i0sH1 ASN 166 HA 0.03 0.20 0.63 -0.75 4.76 4.86 2i0sH1 ASN 166 HB2 0.02 0.07 0.02 -0.04 2.88 2.95 2i0sH1 ASN 166 HB3 0.02 -0.00 0.12 -0.04 2.79 2.89 2i0sH1 ASN 166 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 2i0sH1 ASN 166 HD22 0.02 0.10 0.08 -0.04 7.74 7.89 2i0sH1 SER 167 H 0.04 0.18 -0.02 -0.55 8.46 8.11 2i0sH1 SER 167 HA 0.08 0.24 0.29 -0.75 4.49 4.35 2i0sH1 SER 167 HB2 0.05 -0.09 -0.08 -0.04 3.95 3.79 2i0sH1 SER 167 HB3 0.05 0.18 -0.07 -0.04 3.93 4.05 2i0sH1 THR 168 H 0.06 0.03 -0.38 -0.55 8.28 7.44 2i0sH1 THR 168 HA 0.10 0.02 0.37 -0.75 4.39 4.12 2i0sH1 THR 168 HB 0.04 -0.08 -0.14 -0.04 4.32 4.10 2i0sH1 THR 168 HG23 0.07 0.06 -0.19 -0.04 1.22 1.11 2i0sH1 PHE 169 H 0.24 0.07 0.22 -0.55 8.34 8.32 2i0sH1 PHE 169 HA 0.10 0.09 0.67 -0.75 4.62 4.72 2i0sH1 PHE 169 HB2 0.04 -0.03 0.12 -0.04 3.15 3.24 2i0sH1 PHE 169 HB3 0.06 -0.04 0.18 -0.04 3.06 3.23 2i0sH1 PHE 169 HD2 0.10 -0.05 -0.03 -0.04 7.28 7.27 2i0sH1 PHE 169 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.14 2i0sH1 PHE 169 HZ -0.05 -0.10 -0.10 -0.04 7.32 7.03 2i0sH1 HIS 170 H -0.28 0.44 0.42 -0.55 8.41 8.45 2i0sH1 HIS 170 HA -0.25 0.19 0.73 -0.75 4.63 4.55 2i0sH1 HIS 170 HB2 -0.11 -0.05 -0.13 -0.04 3.26 2.93 2i0sH1 HIS 170 HB3 -0.17 0.06 -0.06 -0.04 3.20 2.99 2i0sH1 HIS 170 HD2 -0.07 -0.06 -0.17 -0.04 6.97 6.63 2i0sH1 HIS 170 HE1 -0.09 0.00 -0.08 -0.04 7.75 7.53 2i0sH1 CYS 171 H -0.43 0.47 0.38 -0.55 8.50 8.37 2i0sH1 CYS 171 HA -0.26 0.00 0.58 -0.75 4.58 4.15 2i0sH1 CYS 171 HB2 -0.07 0.19 -0.02 -0.04 2.97 3.03 2i0sH1 CYS 171 HB3 -0.38 0.06 -0.14 -0.04 2.97 2.48 2i0sH1 THR 172 H 0.11 0.85 0.33 -0.55 8.28 9.02 2i0sH1 THR 172 HA 0.20 0.17 1.04 -0.75 4.39 5.06 2i0sH1 THR 172 HB 0.39 -0.05 -0.10 -0.04 4.32 4.52 2i0sH1 THR 172 HG23 0.08 -0.03 -0.42 -0.04 1.22 0.81 2i0sH1 THR 173 H 0.15 0.67 0.20 -0.55 8.28 8.74 2i0sH1 THR 173 HA 0.05 0.04 0.59 -0.75 4.39 4.32 2i0sH1 THR 173 HB 0.06 -0.10 -0.33 -0.04 4.32 3.91 2i0sH1 THR 173 HG23 0.08 0.03 -0.21 -0.04 1.22 1.08 2i0sH1 SER 174 H 0.11 0.23 0.06 -0.55 8.46 8.31 2i0sH1 SER 174 HA -0.13 0.17 0.77 -0.75 4.49 4.55 2i0sH1 SER 174 HB2 0.10 -0.10 -0.02 -0.04 3.95 3.89 2i0sH1 SER 174 HB3 -0.14 0.14 -0.10 -0.04 3.93 3.79 2i0sH1 VAL 175 H -0.11 0.70 0.25 -0.55 8.24 8.53 2i0sH1 VAL 175 HA -0.04 0.07 0.68 -0.75 4.13 4.09 2i0sH1 VAL 175 HB 0.07 0.02 0.23 -0.04 2.12 2.39 2i0sH1 VAL 175 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 2i0sH1 VAL 175 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 2i0sH1 LEU 176 H -0.05 0.15 0.16 -0.55 8.37 8.08 2i0sH1 LEU 176 HA -0.05 0.12 0.62 -0.75 4.35 4.29 2i0sH1 LEU 176 HB2 -0.09 -0.00 0.08 -0.04 1.64 1.58 2i0sH1 LEU 176 HB3 -0.03 0.01 0.18 -0.04 1.64 1.76 2i0sH1 LEU 176 HG -0.05 0.01 -0.02 -0.04 1.64 1.54 2i0sH1 LEU 176 HD13 0.08 -0.01 -0.43 -0.04 0.93 0.53 2i0sH1 LEU 176 HD23 0.09 0.02 -0.05 -0.04 0.89 0.90 2i0sH1 VAL 177 H 0.02 0.67 0.39 -0.55 8.24 8.76 2i0sH1 VAL 177 HA 0.01 0.09 0.62 -0.75 4.13 4.11 2i0sH1 VAL 177 HB 0.02 0.01 0.05 -0.04 2.12 2.15 2i0sH1 VAL 177 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2i0sH1 VAL 177 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.77 2i0sH1 GLY 178 H 0.12 0.33 0.27 -0.55 8.43 8.59 2i0sH1 GLY 178 HA2 0.16 0.05 0.30 -0.51 4.01 4.01 2i0sH1 GLY 178 HA3 0.08 0.12 0.47 -0.51 4.01 4.17 2i0sH1 LEU 179 H 0.05 0.13 0.16 -0.55 8.37 8.17 2i0sH1 LEU 179 HA -0.32 0.10 0.68 -0.75 4.35 4.05 2i0sH1 LEU 179 HB2 -0.06 -0.02 0.14 -0.04 1.64 1.65 2i0sH1 LEU 179 HB3 -0.17 0.13 0.07 -0.04 1.64 1.63 2i0sH1 LEU 179 HG -0.02 -0.06 0.08 -0.04 1.64 1.60 2i0sH1 LEU 179 HD13 -0.05 0.00 0.04 -0.04 0.93 0.88 2i0sH1 LEU 179 HD23 -0.54 0.01 0.02 -0.04 0.89 0.34 2i0sH1 ALA 180 H -0.17 0.63 0.24 -0.55 8.40 8.54 2i0sH1 ALA 180 HA -0.01 0.11 0.19 -0.75 4.34 3.87 2i0sH1 ALA 180 HB3 -0.02 0.00 -0.17 -0.04 1.41 1.18