============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 22 1.040 44.840 -38.386 81.193 -99.200 -91.000 TRP6 22 1.020 44.516 -37.584 83.396 -99.200 -91.000 PHE 41 1.000 35.490 -33.861 100.261 -99.200 -91.000 TYR 50 0.840 35.026 -42.684 104.931 -99.200 -91.000 PHE 51 1.000 38.727 -37.766 101.910 -99.200 -91.000 HIS 69 0.900 43.411 -36.319 98.827 -99.200 -91.000 TYR 75 0.840 50.268 -35.164 88.500 -99.200 -91.000 PHE 80 1.000 43.957 -46.105 89.078 -99.200 -91.000 PHE 97 1.000 47.901 -45.026 93.228 -99.200 -91.000 HIS 101 0.900 42.437 -45.301 98.543 -99.200 -91.000 PHE 111 1.000 38.110 -46.254 95.387 -99.200 -91.000 TYR 129 0.840 34.013 -32.435 71.607 -99.200 -91.000 TYR 130 0.840 28.805 -37.204 80.313 -99.200 -91.000 TRP 138 1.040 36.667 -41.728 83.222 -99.200 -91.000 TRP6 138 1.020 38.805 -41.673 84.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sctG1 VAL 1 HA -0.05 0.02 0.19 -0.75 4.13 3.54 1sctG1 VAL 1 HB -0.03 -0.06 0.07 -0.04 2.12 2.06 1sctG1 VAL 1 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 1sctG1 VAL 1 HG23 -0.04 0.05 -0.07 -0.04 0.95 0.85 1sctG1 ASP 2 H -0.02 0.26 0.11 -0.55 8.40 8.20 1sctG1 ASP 2 HA -0.03 0.04 0.30 -0.75 4.63 4.18 1sctG1 ASP 2 HB2 -0.02 0.02 0.14 -0.04 2.71 2.82 1sctG1 ASP 2 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 1sctG1 ALA 3 H -0.02 0.19 -0.19 -0.55 8.40 7.82 1sctG1 ALA 3 HA -0.02 0.10 0.47 -0.75 4.34 4.13 1sctG1 ALA 3 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1sctG1 ALA 4 H -0.04 0.22 -0.22 -0.55 8.40 7.81 1sctG1 ALA 4 HA -0.04 0.06 0.36 -0.75 4.34 3.96 1sctG1 ALA 4 HB3 -0.05 0.05 -0.02 -0.04 1.41 1.35 1sctG1 VAL 5 H -0.05 0.68 -0.02 -0.55 8.24 8.30 1sctG1 VAL 5 HA -0.07 0.03 0.39 -0.75 4.13 3.71 1sctG1 VAL 5 HB -0.04 0.06 0.09 -0.04 2.12 2.20 1sctG1 VAL 5 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.81 1sctG1 VAL 5 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.86 1sctG1 ALA 6 H -0.04 0.43 -0.33 -0.55 8.40 7.92 1sctG1 ALA 6 HA -0.03 -0.04 0.26 -0.75 4.34 3.77 1sctG1 ALA 6 HB3 -0.03 0.09 0.13 -0.04 1.41 1.56 1sctG1 LYS 7 H -0.04 0.39 -0.21 -0.55 8.42 8.01 1sctG1 LYS 7 HA -0.03 -0.01 0.29 -0.75 4.32 3.81 1sctG1 LYS 7 HB2 -0.04 0.20 0.19 -0.04 1.87 2.17 1sctG1 LYS 7 HB3 -0.04 -0.06 -0.07 -0.04 1.79 1.58 1sctG1 LYS 7 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1sctG1 LYS 7 HG3 -0.03 0.11 0.05 -0.04 1.46 1.55 1sctG1 LYS 7 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1sctG1 LYS 7 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1sctG1 LYS 7 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1sctG1 LYS 7 HE3 -0.04 0.03 -0.07 -0.04 2.99 2.88 1sctG1 VAL 8 H -0.06 0.43 -0.18 -0.55 8.24 7.88 1sctG1 VAL 8 HA -0.08 -0.05 0.52 -0.75 4.13 3.77 1sctG1 VAL 8 HB -0.10 0.12 0.20 -0.04 2.12 2.30 1sctG1 VAL 8 HG13 -0.14 -0.01 -0.09 -0.04 0.97 0.68 1sctG1 VAL 8 HG23 -0.11 -0.00 -0.09 -0.04 0.95 0.70 1sctG1 CYS 9 H -0.06 0.61 0.10 -0.55 8.50 8.60 1sctG1 CYS 9 HA -0.05 0.09 0.34 -0.75 4.58 4.21 1sctG1 CYS 9 HB2 -0.04 -0.00 0.02 -0.04 2.97 2.91 1sctG1 CYS 9 HB3 -0.03 -0.02 -0.00 -0.04 2.97 2.87 1sctG1 GLY 10 H -0.04 0.58 -0.24 -0.55 8.43 8.19 1sctG1 GLY 10 HA2 -0.03 0.05 0.57 -0.51 4.01 4.09 1sctG1 GLY 10 HA3 -0.03 -0.00 0.32 -0.51 4.01 3.79 1sctG1 SER 11 H -0.04 0.60 -0.39 -0.55 8.46 8.08 1sctG1 SER 11 HA -0.03 0.10 1.03 -0.75 4.49 4.83 1sctG1 SER 11 HB2 -0.03 0.14 0.09 -0.04 3.95 4.11 1sctG1 SER 11 HB3 -0.05 0.15 0.32 -0.04 3.93 4.31 1sctG1 GLU 12 H -0.02 0.24 0.09 -0.55 8.60 8.36 1sctG1 GLU 12 HA -0.03 0.17 0.47 -0.75 4.29 4.15 1sctG1 GLU 12 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.09 1sctG1 GLU 12 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1sctG1 GLU 12 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 1sctG1 GLU 12 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1sctG1 ALA 13 H -0.03 0.11 -0.14 -0.55 8.40 7.80 1sctG1 ALA 13 HA -0.02 0.10 0.35 -0.75 4.34 4.01 1sctG1 ALA 13 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1sctG1 ILE 14 H -0.05 0.12 -0.19 -0.55 8.25 7.59 1sctG1 ILE 14 HA -0.08 0.01 0.43 -0.75 4.18 3.79 1sctG1 ILE 14 HB -0.07 0.26 0.24 -0.04 1.89 2.27 1sctG1 ILE 14 HG12 -0.06 -0.05 0.02 -0.04 1.49 1.35 1sctG1 ILE 14 HG13 -0.05 -0.09 0.06 -0.04 1.21 1.09 1sctG1 ILE 14 HG23 -0.13 -0.02 -0.01 -0.04 0.93 0.74 1sctG1 ILE 14 HD13 -0.05 0.05 -0.03 -0.04 0.88 0.80 1sctG1 LYS 15 H -0.06 0.61 -0.05 -0.55 8.42 8.36 1sctG1 LYS 15 HA -0.10 -0.01 0.25 -0.75 4.32 3.71 1sctG1 LYS 15 HB2 -0.04 0.04 0.23 -0.04 1.87 2.05 1sctG1 LYS 15 HB3 -0.04 -0.05 0.00 -0.04 1.79 1.66 1sctG1 LYS 15 HG2 -0.07 -0.09 0.03 -0.04 1.46 1.29 1sctG1 LYS 15 HG3 -0.08 0.05 0.04 -0.04 1.46 1.43 1sctG1 LYS 15 HD2 -0.05 0.07 0.10 -0.04 1.69 1.77 1sctG1 LYS 15 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.52 1sctG1 LYS 15 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.81 1sctG1 LYS 15 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.76 1sctG1 ALA 16 H -0.04 0.63 -0.18 -0.55 8.40 8.27 1sctG1 ALA 16 HA -0.01 0.03 0.47 -0.75 4.34 4.08 1sctG1 ALA 16 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 1sctG1 ASN 17 H -0.04 0.59 -0.07 -0.55 8.53 8.48 1sctG1 ASN 17 HA 0.02 -0.01 0.42 -0.75 4.76 4.44 1sctG1 ASN 17 HB2 -0.05 0.14 0.22 -0.04 2.88 3.15 1sctG1 ASN 17 HB3 0.01 -0.09 0.02 -0.04 2.79 2.69 1sctG1 ASN 17 HD21 -0.02 -0.12 -0.08 -0.04 7.03 6.77 1sctG1 ASN 17 HD22 -0.03 0.00 -0.13 -0.04 7.74 7.54 1sctG1 LEU 18 H -0.13 0.57 -0.13 -0.55 8.37 8.14 1sctG1 LEU 18 HA -0.20 0.00 0.45 -0.75 4.35 3.85 1sctG1 LEU 18 HB2 -0.23 0.14 0.08 -0.04 1.64 1.59 1sctG1 LEU 18 HB3 -0.46 -0.04 -0.02 -0.04 1.64 1.08 1sctG1 LEU 18 HG -0.41 0.07 -0.03 -0.04 1.64 1.23 1sctG1 LEU 18 HD13 -0.38 0.01 -0.11 -0.04 0.93 0.41 1sctG1 LEU 18 HD23 -1.65 0.00 -0.23 -0.04 0.89 -1.02 1sctG1 ARG 19 H -0.00 0.50 -0.10 -0.55 8.46 8.30 1sctG1 ARG 19 HA 0.18 0.03 0.48 -0.75 4.34 4.27 1sctG1 ARG 19 HB2 0.03 0.11 0.21 -0.04 1.90 2.22 1sctG1 ARG 19 HB3 0.07 -0.05 0.02 -0.04 1.80 1.80 1sctG1 ARG 19 HG2 0.05 -0.03 0.03 -0.04 1.67 1.68 1sctG1 ARG 19 HG3 -0.01 0.16 0.11 -0.04 1.67 1.89 1sctG1 ARG 19 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.17 1sctG1 ARG 19 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1sctG1 ARG 20 H 0.06 0.63 -0.02 -0.55 8.46 8.58 1sctG1 ARG 20 HA 0.04 0.06 0.48 -0.75 4.34 4.17 1sctG1 ARG 20 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.90 1sctG1 ARG 20 HB3 0.02 0.00 0.10 -0.04 1.80 1.88 1sctG1 ARG 20 HG2 0.05 0.10 0.16 -0.04 1.67 1.94 1sctG1 ARG 20 HG3 0.06 0.00 -0.08 -0.04 1.67 1.61 1sctG1 ARG 20 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1sctG1 ARG 20 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.07 1sctG1 SER 21 H 0.20 0.50 -0.16 -0.55 8.46 8.45 1sctG1 SER 21 HA 0.12 0.07 0.56 -0.75 4.49 4.49 1sctG1 SER 21 HB2 0.32 -0.07 0.04 -0.04 3.95 4.20 1sctG1 SER 21 HB3 0.27 -0.03 0.11 -0.04 3.93 4.24 1sctG1 TRP 22 H 0.46 0.64 -0.11 -0.55 7.97 8.41 1sctG1 TRP 22 HA 0.19 -0.05 0.37 -0.75 4.62 4.38 1sctG1 TRP 22 HB2 0.27 0.05 0.11 -0.04 3.23 3.62 1sctG1 TRP 22 HB3 0.11 0.09 0.14 -0.04 3.23 3.53 1sctG1 TRP 22 HD1 0.06 0.05 -0.13 -0.04 7.22 7.15 1sctG1 TRP 22 HE1 0.04 0.01 -0.04 -0.04 10.20 10.17 1sctG1 TRP 22 HE3 0.20 0.01 -0.05 -0.04 7.59 7.71 1sctG1 TRP 22 HZ2 -0.03 0.01 -0.00 -0.04 7.44 7.38 1sctG1 TRP 22 HZ3 -0.06 -0.01 -0.06 -0.04 7.13 6.96 1sctG1 TRP 22 HH2 -0.16 0.02 -0.05 -0.04 7.19 6.96 1sctG1 GLY 23 H 0.12 0.45 -0.39 -0.55 8.43 8.06 1sctG1 GLY 23 HA2 -0.13 -0.03 0.26 -0.51 4.01 3.61 1sctG1 GLY 23 HA3 -0.04 0.07 0.29 -0.51 4.01 3.83 1sctG1 VAL 24 H -0.08 0.33 -0.32 -0.55 8.24 7.63 1sctG1 VAL 24 HA -0.12 0.02 0.36 -0.75 4.13 3.64 1sctG1 VAL 24 HB -0.04 0.09 0.15 -0.04 2.12 2.27 1sctG1 VAL 24 HG13 -0.04 -0.03 -0.05 -0.04 0.97 0.81 1sctG1 VAL 24 HG23 -0.06 0.02 0.06 -0.04 0.95 0.92 1sctG1 LEU 25 H -0.25 0.51 -0.06 -0.55 8.37 8.03 1sctG1 LEU 25 HA -0.24 0.03 0.24 -0.75 4.35 3.62 1sctG1 LEU 25 HB2 -0.31 0.10 0.15 -0.04 1.64 1.53 1sctG1 LEU 25 HB3 -0.47 -0.06 -0.08 -0.04 1.64 0.99 1sctG1 LEU 25 HG -0.18 -0.06 -0.04 -0.04 1.64 1.31 1sctG1 LEU 25 HD13 -0.11 0.02 -0.11 -0.04 0.93 0.68 1sctG1 LEU 25 HD23 -0.10 0.00 -0.15 -0.04 0.89 0.61 1sctG1 SER 26 H -1.04 0.74 -0.11 -0.55 8.46 7.50 1sctG1 SER 26 HA -0.70 -0.08 0.29 -0.75 4.49 3.24 1sctG1 SER 26 HB2 -0.32 -0.10 0.07 -0.04 3.95 3.57 1sctG1 SER 26 HB3 -1.77 0.01 0.06 -0.04 3.93 2.19 1sctG1 ALA 27 H -0.28 0.46 -0.68 -0.55 8.40 7.36 1sctG1 ALA 27 HA -0.12 0.02 0.46 -0.75 4.34 3.94 1sctG1 ALA 27 HB3 -0.11 0.02 0.10 -0.04 1.41 1.38 1sctG1 ASP 28 H -0.20 0.56 -0.41 -0.55 8.40 7.80 1sctG1 ASP 28 HA -0.07 0.07 0.47 -0.75 4.63 4.34 1sctG1 ASP 28 HB2 -0.07 0.17 -0.15 -0.04 2.71 2.61 1sctG1 ASP 28 HB3 -0.09 -0.05 0.16 -0.04 2.70 2.67 1sctG1 ILE 29 H -0.10 0.26 0.02 -0.55 8.25 7.89 1sctG1 ILE 29 HA -0.18 0.13 0.43 -0.75 4.18 3.82 1sctG1 ILE 29 HB -0.08 -0.02 0.14 -0.04 1.89 1.90 1sctG1 ILE 29 HG12 -0.09 -0.00 0.00 -0.04 1.49 1.36 1sctG1 ILE 29 HG13 -0.19 0.08 0.07 -0.04 1.21 1.14 1sctG1 ILE 29 HG23 -0.50 -0.01 -0.09 -0.04 0.93 0.29 1sctG1 ILE 29 HD13 0.06 0.01 0.02 -0.04 0.88 0.93 1sctG1 GLU 30 H -0.05 0.12 -0.11 -0.55 8.60 8.01 1sctG1 GLU 30 HA -0.04 0.08 0.36 -0.75 4.29 3.94 1sctG1 GLU 30 HB2 0.01 0.04 0.08 -0.04 2.09 2.17 1sctG1 GLU 30 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 1sctG1 GLU 30 HG2 -0.01 0.00 -0.24 -0.04 2.34 2.05 1sctG1 GLU 30 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 1sctG1 ALA 31 H -0.06 0.14 -0.18 -0.55 8.40 7.75 1sctG1 ALA 31 HA -0.04 0.04 0.46 -0.75 4.34 4.04 1sctG1 ALA 31 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 1sctG1 THR 32 H -0.10 0.53 -0.17 -0.55 8.28 7.98 1sctG1 THR 32 HA -0.11 0.02 0.37 -0.75 4.39 3.92 1sctG1 THR 32 HB -0.13 0.14 0.17 -0.04 4.32 4.46 1sctG1 THR 32 HG23 -0.11 -0.03 -0.11 -0.04 1.22 0.93 1sctG1 GLY 33 H -0.08 0.43 -0.20 -0.55 8.43 8.04 1sctG1 GLY 33 HA2 -0.09 0.02 0.33 -0.51 4.01 3.76 1sctG1 GLY 33 HA3 -0.07 0.14 0.21 -0.51 4.01 3.77 1sctG1 LEU 34 H -0.05 0.49 -0.18 -0.55 8.37 8.08 1sctG1 LEU 34 HA -0.03 0.01 0.38 -0.75 4.35 3.95 1sctG1 LEU 34 HB2 -0.03 0.22 0.21 -0.04 1.64 2.00 1sctG1 LEU 34 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.54 1sctG1 LEU 34 HG -0.00 -0.11 -0.00 -0.04 1.64 1.48 1sctG1 LEU 34 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1sctG1 LEU 34 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 1sctG1 MET 35 H -0.07 0.69 -0.12 -0.55 8.47 8.43 1sctG1 MET 35 HA -0.07 -0.01 0.50 -0.75 4.52 4.19 1sctG1 MET 35 HB2 -0.07 0.03 0.11 -0.04 2.15 2.18 1sctG1 MET 35 HB3 -0.09 0.09 0.12 -0.04 2.03 2.12 1sctG1 MET 35 HG2 -0.09 -0.03 -0.14 -0.04 2.63 2.33 1sctG1 MET 35 HG3 -0.07 -0.05 0.05 -0.04 2.56 2.46 1sctG1 MET 35 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 1sctG1 LEU 36 H -0.11 0.66 -0.13 -0.55 8.37 8.24 1sctG1 LEU 36 HA -0.14 0.02 0.37 -0.75 4.35 3.84 1sctG1 LEU 36 HB2 -0.13 0.20 0.17 -0.04 1.64 1.83 1sctG1 LEU 36 HB3 -0.15 -0.00 -0.09 -0.04 1.64 1.36 1sctG1 LEU 36 HG -0.17 0.01 -0.01 -0.04 1.64 1.42 1sctG1 LEU 36 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.67 1sctG1 LEU 36 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.54 1sctG1 MET 37 H -0.14 0.52 -0.17 -0.55 8.47 8.13 1sctG1 MET 37 HA -0.46 0.01 0.33 -0.75 4.52 3.64 1sctG1 MET 37 HB2 -0.10 0.10 0.16 -0.04 2.15 2.27 1sctG1 MET 37 HB3 -0.21 -0.04 -0.02 -0.04 2.03 1.72 1sctG1 MET 37 HG2 -0.11 0.09 0.07 -0.04 2.63 2.63 1sctG1 MET 37 HG3 0.01 -0.04 -0.01 -0.04 2.56 2.48 1sctG1 MET 37 HE3 -0.15 0.00 -0.11 -0.04 2.10 1.80 1sctG1 SER 38 H -0.11 0.57 -0.11 -0.55 8.46 8.26 1sctG1 SER 38 HA 0.02 0.01 0.44 -0.75 4.49 4.20 1sctG1 SER 38 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 1sctG1 SER 38 HB3 -0.06 0.13 0.22 -0.04 3.93 4.19 1sctG1 ASN 39 H -0.12 0.56 -0.16 -0.55 8.53 8.27 1sctG1 ASN 39 HA -0.06 -0.02 0.35 -0.75 4.76 4.28 1sctG1 ASN 39 HB2 -0.12 0.15 0.20 -0.04 2.88 3.07 1sctG1 ASN 39 HB3 -0.09 -0.11 0.10 -0.04 2.79 2.66 1sctG1 ASN 39 HD21 -0.08 -0.03 -0.14 -0.04 7.03 6.73 1sctG1 ASN 39 HD22 -0.10 0.03 -0.03 -0.04 7.74 7.59 1sctG1 LEU 40 H -0.26 0.59 -0.12 -0.55 8.37 8.04 1sctG1 LEU 40 HA -0.12 -0.00 0.46 -0.75 4.35 3.93 1sctG1 LEU 40 HB2 -0.29 -0.00 0.09 -0.04 1.64 1.39 1sctG1 LEU 40 HB3 -0.75 0.18 0.14 -0.04 1.64 1.17 1sctG1 LEU 40 HG -0.16 -0.01 -0.27 -0.04 1.64 1.16 1sctG1 LEU 40 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1sctG1 LEU 40 HD23 -0.33 -0.00 -0.07 -0.04 0.89 0.44 1sctG1 PHE 41 H -0.28 0.51 -0.20 -0.55 8.34 7.81 1sctG1 PHE 41 HA 0.01 0.07 0.30 -0.75 4.62 4.25 1sctG1 PHE 41 HB2 -0.04 0.11 0.06 -0.04 3.15 3.24 1sctG1 PHE 41 HB3 -0.02 -0.08 0.01 -0.04 3.06 2.93 1sctG1 PHE 41 HD2 -0.03 0.01 -0.21 -0.04 7.28 7.01 1sctG1 PHE 41 HE2 -0.12 -0.00 -0.16 -0.04 7.38 7.06 1sctG1 PHE 41 HZ -1.14 -0.01 -0.07 -0.04 7.32 6.06 1sctG1 THR 42 H 0.04 0.35 -0.23 -0.55 8.28 7.89 1sctG1 THR 42 HA 0.05 0.06 0.61 -0.75 4.39 4.35 1sctG1 THR 42 HB -0.00 0.03 0.16 -0.04 4.32 4.47 1sctG1 THR 42 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 1sctG1 LEU 43 H -0.00 0.62 0.10 -0.55 8.37 8.54 1sctG1 LEU 43 HA 0.01 0.06 0.47 -0.75 4.35 4.14 1sctG1 LEU 43 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 1sctG1 LEU 43 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1sctG1 LEU 43 HG -0.03 0.09 0.12 -0.04 1.64 1.79 1sctG1 LEU 43 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.72 1sctG1 LEU 43 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1sctG1 ARG 44 H 0.04 0.34 -0.30 -0.55 8.46 7.99 1sctG1 ARG 44 HA 0.05 0.17 0.94 -0.75 4.34 4.75 1sctG1 ARG 44 HB2 0.06 0.26 0.25 -0.04 1.90 2.43 1sctG1 ARG 44 HB3 0.09 -0.19 0.21 -0.04 1.80 1.87 1sctG1 ARG 44 HG2 0.02 -0.04 -0.27 -0.04 1.67 1.34 1sctG1 ARG 44 HG3 0.03 0.04 0.08 -0.04 1.67 1.78 1sctG1 ARG 44 HD2 0.06 -0.10 0.07 -0.04 3.22 3.21 1sctG1 ARG 44 HD3 0.04 0.15 0.10 -0.04 3.22 3.46 1sctG1 PRO 45 HA 0.10 0.26 0.31 -0.51 4.44 4.60 1sctG1 PRO 45 HB2 0.03 -0.06 0.05 -0.04 2.28 2.26 1sctG1 PRO 45 HB3 0.03 -0.01 0.12 -0.04 2.02 2.13 1sctG1 PRO 45 HG2 0.03 -0.03 0.06 -0.04 2.03 2.04 1sctG1 PRO 45 HG3 0.05 0.24 0.08 -0.04 2.03 2.35 1sctG1 PRO 45 HD2 0.04 0.01 0.02 -0.04 3.68 3.71 1sctG1 PRO 45 HD3 0.04 0.23 -0.63 -0.04 3.65 3.26 1sctG1 ASP 46 H 0.06 0.09 -0.47 -0.55 8.40 7.54 1sctG1 ASP 46 HA 0.02 0.04 0.42 -0.75 4.63 4.36 1sctG1 ASP 46 HB2 0.03 -0.01 0.02 -0.04 2.71 2.72 1sctG1 ASP 46 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 1sctG1 THR 47 H 0.18 0.77 -0.09 -0.55 8.28 8.59 1sctG1 THR 47 HA 0.33 -0.01 0.22 -0.75 4.39 4.18 1sctG1 THR 47 HB 0.48 -0.06 0.04 -0.04 4.32 4.74 1sctG1 THR 47 HG23 0.19 -0.02 0.06 -0.04 1.22 1.41 1sctG1 LYS 48 H 0.13 0.43 -0.43 -0.55 8.42 7.99 1sctG1 LYS 48 HA 0.08 0.04 0.19 -0.75 4.32 3.87 1sctG1 LYS 48 HB2 -0.07 0.04 0.04 -0.04 1.87 1.84 1sctG1 LYS 48 HB3 -0.22 -0.08 0.08 -0.04 1.79 1.53 1sctG1 LYS 48 HG2 -0.36 -0.07 0.02 -0.04 1.46 1.01 1sctG1 LYS 48 HG3 0.00 0.41 0.15 -0.04 1.46 1.98 1sctG1 LYS 48 HD2 -0.11 -0.03 0.03 -0.04 1.69 1.54 1sctG1 LYS 48 HD3 -0.26 -0.13 0.02 -0.04 1.68 1.26 1sctG1 LYS 48 HE2 0.02 0.16 0.09 -0.04 2.99 3.22 1sctG1 LYS 48 HE3 -0.02 0.01 0.07 -0.04 2.99 3.00 1sctG1 THR 49 H -0.08 0.40 -0.15 -0.55 8.28 7.90 1sctG1 THR 49 HA -0.07 0.02 0.24 -0.75 4.39 3.83 1sctG1 THR 49 HB -0.17 -0.02 0.09 -0.04 4.32 4.18 1sctG1 THR 49 HG23 -0.09 0.01 0.05 -0.04 1.22 1.15 1sctG1 TYR 50 H -0.01 0.34 -0.36 -0.55 8.29 7.71 1sctG1 TYR 50 HA -0.16 0.12 0.69 -0.75 4.56 4.46 1sctG1 TYR 50 HB2 -0.54 0.12 0.03 -0.04 3.06 2.62 1sctG1 TYR 50 HB3 -0.45 0.00 0.15 -0.04 2.98 2.64 1sctG1 TYR 50 HD2 -0.01 0.15 0.06 -0.04 7.15 7.31 1sctG1 TYR 50 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1sctG1 PHE 51 H 0.09 0.62 -0.28 -0.55 8.34 8.22 1sctG1 PHE 51 HA 0.01 0.16 0.88 -0.75 4.62 4.93 1sctG1 PHE 51 HB2 -0.10 0.12 0.14 -0.04 3.15 3.26 1sctG1 PHE 51 HB3 -0.06 -0.11 0.15 -0.04 3.06 3.01 1sctG1 PHE 51 HD2 0.08 0.03 -0.08 -0.04 7.28 7.27 1sctG1 PHE 51 HE2 0.11 -0.00 -0.08 -0.04 7.38 7.37 1sctG1 PHE 51 HZ 0.11 -0.01 -0.07 -0.04 7.32 7.30 1sctG1 THR 52 H 0.01 0.27 -0.15 -0.55 8.28 7.87 1sctG1 THR 52 HA 0.01 0.14 0.54 -0.75 4.39 4.32 1sctG1 THR 52 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 1sctG1 THR 52 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.16 1sctG1 ARG 53 H 0.03 0.16 -0.07 -0.55 8.46 8.02 1sctG1 ARG 53 HA 0.02 0.06 0.32 -0.75 4.34 3.98 1sctG1 ARG 53 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 1sctG1 ARG 53 HB3 0.04 0.03 -0.05 -0.04 1.80 1.78 1sctG1 ARG 53 HG2 0.03 -0.01 0.11 -0.04 1.67 1.76 1sctG1 ARG 53 HG3 0.02 -0.01 0.05 -0.04 1.67 1.70 1sctG1 ARG 53 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.19 1sctG1 ARG 53 HD3 0.04 0.03 -0.01 -0.04 3.22 3.23 1sctG1 LEU 54 H 0.06 0.29 -0.76 -0.55 8.37 7.41 1sctG1 LEU 54 HA 0.04 0.07 0.63 -0.75 4.35 4.33 1sctG1 LEU 54 HB2 0.03 0.25 0.01 -0.04 1.64 1.89 1sctG1 LEU 54 HB3 0.02 -0.14 -0.08 -0.04 1.64 1.40 1sctG1 LEU 54 HG 0.14 -0.04 -0.16 -0.04 1.64 1.54 1sctG1 LEU 54 HD13 -0.13 -0.00 -0.07 -0.04 0.93 0.69 1sctG1 LEU 54 HD23 0.06 0.02 -0.31 -0.04 0.89 0.62 1sctG1 GLY 55 H 0.01 0.46 -0.09 -0.55 8.43 8.26 1sctG1 GLY 55 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 1sctG1 GLY 55 HA3 -0.00 0.05 0.61 -0.51 4.01 4.16 1sctG1 ASP 56 H -0.01 0.14 0.12 -0.55 8.40 8.09 1sctG1 ASP 56 HA -0.05 0.13 0.53 -0.75 4.63 4.48 1sctG1 ASP 56 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 1sctG1 ASP 56 HB3 -0.02 0.01 0.22 -0.04 2.70 2.87 1sctG1 VAL 57 H -0.12 0.40 0.24 -0.55 8.24 8.21 1sctG1 VAL 57 HA -0.04 0.06 0.26 -0.75 4.13 3.65 1sctG1 VAL 57 HB -0.27 0.00 0.04 -0.04 2.12 1.85 1sctG1 VAL 57 HG13 -0.25 0.05 0.02 -0.04 0.97 0.75 1sctG1 VAL 57 HG23 -0.50 0.02 0.02 -0.04 0.95 0.45 1sctG1 GLN 58 H -0.07 0.05 -0.36 -0.55 8.47 7.55 1sctG1 GLN 58 HA 0.01 0.12 0.41 -0.75 4.36 4.15 1sctG1 GLN 58 HB2 -0.03 -0.04 -0.01 -0.04 2.15 2.02 1sctG1 GLN 58 HB3 -0.01 0.03 -0.01 -0.04 2.02 2.00 1sctG1 GLN 58 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.26 1sctG1 GLN 58 HG3 -0.02 0.02 -0.00 -0.04 2.39 2.35 1sctG1 GLN 58 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 1sctG1 GLN 58 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1sctG1 LYS 59 H -0.01 0.51 -0.28 -0.55 8.42 8.08 1sctG1 LYS 59 HA 0.00 0.07 0.56 -0.75 4.32 4.19 1sctG1 LYS 59 HB2 0.00 0.23 0.10 -0.04 1.87 2.16 1sctG1 LYS 59 HB3 0.00 -0.17 -0.03 -0.04 1.79 1.55 1sctG1 LYS 59 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 1sctG1 LYS 59 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 1sctG1 LYS 59 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1sctG1 LYS 59 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.60 1sctG1 LYS 59 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1sctG1 LYS 59 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1sctG1 GLY 60 H 0.02 0.42 -0.38 -0.55 8.43 7.95 1sctG1 GLY 60 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 1sctG1 GLY 60 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 1sctG1 LYS 61 H 0.01 0.15 0.16 -0.55 8.42 8.19 1sctG1 LYS 61 HA 0.02 0.03 0.20 -0.75 4.32 3.82 1sctG1 LYS 61 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1sctG1 LYS 61 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 1sctG1 LYS 61 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 1sctG1 LYS 61 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1sctG1 LYS 61 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1sctG1 LYS 61 HD3 0.00 0.02 -0.04 -0.04 1.68 1.63 1sctG1 LYS 61 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1sctG1 LYS 61 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.87 1sctG1 ALA 62 H 0.01 0.38 -0.32 -0.55 8.40 7.92 1sctG1 ALA 62 HA 0.01 0.04 0.47 -0.75 4.34 4.11 1sctG1 ALA 62 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1sctG1 ASN 63 H 0.01 0.47 -0.37 -0.55 8.53 8.10 1sctG1 ASN 63 HA 0.01 0.05 0.66 -0.75 4.76 4.73 1sctG1 ASN 63 HB2 0.01 0.02 0.02 -0.04 2.88 2.89 1sctG1 ASN 63 HB3 0.02 0.20 0.11 -0.04 2.79 3.08 1sctG1 ASN 63 HD21 0.00 0.45 -0.33 -0.04 7.03 7.11 1sctG1 ASN 63 HD22 -0.01 0.13 -0.56 -0.04 7.74 7.26 1sctG1 SER 64 H 0.02 0.27 0.16 -0.55 8.46 8.36 1sctG1 SER 64 HA 0.03 0.09 0.25 -0.75 4.49 4.11 1sctG1 SER 64 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1sctG1 SER 64 HB3 0.02 0.11 0.13 -0.04 3.93 4.14 1sctG1 LYS 65 H 0.03 0.13 -0.19 -0.55 8.42 7.84 1sctG1 LYS 65 HA 0.06 0.08 0.55 -0.75 4.32 4.26 1sctG1 LYS 65 HB2 0.04 0.08 0.08 -0.04 1.87 2.02 1sctG1 LYS 65 HB3 0.05 0.04 -0.03 -0.04 1.79 1.82 1sctG1 LYS 65 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 1sctG1 LYS 65 HG3 0.03 -0.09 0.03 -0.04 1.46 1.39 1sctG1 LYS 65 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1sctG1 LYS 65 HD3 0.04 0.22 0.12 -0.04 1.68 2.02 1sctG1 LYS 65 HE2 0.02 0.08 0.03 -0.04 2.99 3.09 1sctG1 LYS 65 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 1sctG1 LEU 66 H 0.04 0.17 -0.28 -0.55 8.37 7.76 1sctG1 LEU 66 HA 0.09 0.07 0.43 -0.75 4.35 4.18 1sctG1 LEU 66 HB2 0.03 -0.01 0.01 -0.04 1.64 1.63 1sctG1 LEU 66 HB3 0.04 0.27 0.09 -0.04 1.64 2.00 1sctG1 LEU 66 HG 0.07 -0.06 -0.26 -0.04 1.64 1.35 1sctG1 LEU 66 HD13 0.11 -0.01 -0.00 -0.04 0.93 0.98 1sctG1 LEU 66 HD23 0.07 0.02 0.03 -0.04 0.89 0.96 1sctG1 ARG 67 H 0.05 0.58 -0.07 -0.55 8.46 8.46 1sctG1 ARG 67 HA 0.04 -0.02 0.35 -0.75 4.34 3.95 1sctG1 ARG 67 HB2 0.03 0.18 0.01 -0.04 1.90 2.08 1sctG1 ARG 67 HB3 0.04 0.04 0.07 -0.04 1.80 1.91 1sctG1 ARG 67 HG2 0.02 -0.09 0.04 -0.04 1.67 1.61 1sctG1 ARG 67 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1sctG1 ARG 67 HD2 0.03 0.00 -0.12 -0.04 3.22 3.10 1sctG1 ARG 67 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 1sctG1 GLY 68 H 0.06 0.67 -0.11 -0.55 8.43 8.51 1sctG1 GLY 68 HA2 0.06 -0.03 0.34 -0.51 4.01 3.87 1sctG1 GLY 68 HA3 0.07 0.09 0.30 -0.51 4.01 3.95 1sctG1 HIS 69 H 0.16 0.45 -0.34 -0.55 8.41 8.14 1sctG1 HIS 69 HA 0.07 0.00 0.41 -0.75 4.63 4.37 1sctG1 HIS 69 HB2 0.09 0.03 0.09 -0.04 3.26 3.43 1sctG1 HIS 69 HB3 0.05 0.14 0.17 -0.04 3.20 3.52 1sctG1 HIS 69 HD2 -0.04 0.01 -0.17 -0.04 6.97 6.72 1sctG1 HIS 69 HE1 0.26 0.02 -0.05 -0.04 7.75 7.93 1sctG1 ALA 70 H 0.08 0.63 -0.11 -0.55 8.40 8.46 1sctG1 ALA 70 HA -0.13 0.03 0.39 -0.75 4.34 3.87 1sctG1 ALA 70 HB3 0.00 -0.01 -0.11 -0.04 1.41 1.24 1sctG1 ILE 71 H 0.01 0.60 -0.08 -0.55 8.25 8.23 1sctG1 ILE 71 HA -0.03 -0.01 0.42 -0.75 4.18 3.80 1sctG1 ILE 71 HB 0.10 0.12 0.09 -0.04 1.89 2.15 1sctG1 ILE 71 HG12 0.03 -0.14 0.02 -0.04 1.49 1.36 1sctG1 ILE 71 HG13 0.02 0.02 0.07 -0.04 1.21 1.28 1sctG1 ILE 71 HG23 0.25 -0.03 -0.08 -0.04 0.93 1.04 1sctG1 ILE 71 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 1sctG1 THR 72 H 0.02 0.53 -0.23 -0.55 8.28 8.06 1sctG1 THR 72 HA 0.20 -0.03 0.38 -0.75 4.39 4.18 1sctG1 THR 72 HB -0.02 0.15 0.17 -0.04 4.32 4.58 1sctG1 THR 72 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.19 1sctG1 LEU 73 H -0.17 0.54 -0.18 -0.55 8.37 8.02 1sctG1 LEU 73 HA -0.13 0.01 0.39 -0.75 4.35 3.88 1sctG1 LEU 73 HB2 -0.31 0.06 0.10 -0.04 1.64 1.46 1sctG1 LEU 73 HB3 -0.16 0.16 0.19 -0.04 1.64 1.79 1sctG1 LEU 73 HG -0.08 -0.06 0.01 -0.04 1.64 1.46 1sctG1 LEU 73 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.83 1sctG1 LEU 73 HD23 -0.09 -0.01 -0.22 -0.04 0.89 0.53 1sctG1 THR 74 H -0.10 0.51 -0.15 -0.55 8.28 7.99 1sctG1 THR 74 HA -0.04 -0.01 0.48 -0.75 4.39 4.06 1sctG1 THR 74 HB -0.22 0.07 0.11 -0.04 4.32 4.25 1sctG1 THR 74 HG23 0.11 0.01 0.05 -0.04 1.22 1.34 1sctG1 TYR 75 H -0.03 0.47 -0.16 -0.55 8.29 8.01 1sctG1 TYR 75 HA 0.01 -0.00 0.47 -0.75 4.56 4.28 1sctG1 TYR 75 HB2 -0.00 0.14 0.12 -0.04 3.06 3.27 1sctG1 TYR 75 HB3 0.00 -0.04 0.03 -0.04 2.98 2.93 1sctG1 TYR 75 HD2 0.04 0.04 -0.05 -0.04 7.15 7.13 1sctG1 TYR 75 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.81 1sctG1 ALA 76 H -0.13 0.47 -0.26 -0.55 8.40 7.93 1sctG1 ALA 76 HA -0.41 0.02 0.55 -0.75 4.34 3.75 1sctG1 ALA 76 HB3 -0.86 0.06 0.12 -0.04 1.41 0.69 1sctG1 LEU 77 H -0.26 0.40 -0.11 -0.55 8.37 7.85 1sctG1 LEU 77 HA -0.08 -0.01 0.38 -0.75 4.35 3.88 1sctG1 LEU 77 HB2 -0.08 0.14 0.12 -0.04 1.64 1.78 1sctG1 LEU 77 HB3 0.21 -0.06 0.01 -0.04 1.64 1.76 1sctG1 LEU 77 HG -0.06 0.21 0.05 -0.04 1.64 1.80 1sctG1 LEU 77 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 1sctG1 LEU 77 HD23 0.27 -0.02 -0.05 -0.04 0.89 1.04 1sctG1 ASN 78 H -0.46 0.58 -0.10 -0.55 8.53 8.01 1sctG1 ASN 78 HA -1.55 -0.01 0.44 -0.75 4.76 2.89 1sctG1 ASN 78 HB2 -0.19 0.06 0.16 -0.04 2.88 2.87 1sctG1 ASN 78 HB3 -0.08 0.19 0.17 -0.04 2.79 3.03 1sctG1 ASN 78 HD21 0.13 -0.01 -0.04 -0.04 7.03 7.08 1sctG1 ASN 78 HD22 -0.35 -0.06 0.06 -0.04 7.74 7.34 1sctG1 ASN 79 H -0.22 0.56 -0.24 -0.55 8.53 8.08 1sctG1 ASN 79 HA -0.06 -0.03 0.36 -0.75 4.76 4.27 1sctG1 ASN 79 HB2 -0.03 0.07 0.15 -0.04 2.88 3.03 1sctG1 ASN 79 HB3 -0.22 0.21 0.19 -0.04 2.79 2.93 1sctG1 ASN 79 HD21 0.14 -0.04 -0.03 -0.04 7.03 7.06 1sctG1 ASN 79 HD22 0.28 0.02 0.00 -0.04 7.74 8.01 1sctG1 PHE 80 H -0.28 0.52 -0.09 -0.55 8.34 7.93 1sctG1 PHE 80 HA -0.06 -0.02 0.33 -0.75 4.62 4.11 1sctG1 PHE 80 HB2 -0.12 0.12 0.17 -0.04 3.15 3.27 1sctG1 PHE 80 HB3 -0.12 -0.06 -0.03 -0.04 3.06 2.81 1sctG1 PHE 80 HD2 0.02 -0.04 -0.06 -0.04 7.28 7.15 1sctG1 PHE 80 HE2 0.07 -0.02 -0.16 -0.04 7.38 7.23 1sctG1 PHE 80 HZ -0.04 0.00 -0.07 -0.04 7.32 7.16 1sctG1 VAL 81 H -0.17 0.62 -0.13 -0.55 8.24 8.01 1sctG1 VAL 81 HA -0.14 -0.03 0.41 -0.75 4.13 3.61 1sctG1 VAL 81 HB -0.60 0.21 0.18 -0.04 2.12 1.86 1sctG1 VAL 81 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.68 1sctG1 VAL 81 HG23 -0.15 -0.00 -0.00 -0.04 0.95 0.75 1sctG1 ASP 82 H -0.15 0.58 -0.09 -0.55 8.40 8.20 1sctG1 ASP 82 HA -0.03 0.02 0.58 -0.75 4.63 4.45 1sctG1 ASP 82 HB2 -0.05 0.13 0.11 -0.04 2.71 2.86 1sctG1 ASP 82 HB3 -0.01 -0.08 0.10 -0.04 2.70 2.67 1sctG1 SER 83 H -0.01 0.42 -0.61 -0.55 8.46 7.72 1sctG1 SER 83 HA 0.01 0.05 0.62 -0.75 4.49 4.42 1sctG1 SER 83 HB2 0.06 0.21 0.11 -0.04 3.95 4.29 1sctG1 SER 83 HB3 0.04 -0.21 0.03 -0.04 3.93 3.75 1sctG1 LEU 84 H -0.04 0.40 -0.30 -0.55 8.37 7.89 1sctG1 LEU 84 HA -0.05 0.03 0.16 -0.75 4.35 3.74 1sctG1 LEU 84 HB2 -0.05 0.06 0.07 -0.04 1.64 1.68 1sctG1 LEU 84 HB3 -0.06 -0.03 0.06 -0.04 1.64 1.56 1sctG1 LEU 84 HG -0.09 0.15 0.12 -0.04 1.64 1.78 1sctG1 LEU 84 HD13 -0.12 -0.02 0.04 -0.04 0.93 0.79 1sctG1 LEU 84 HD23 -0.14 -0.03 -0.09 -0.04 0.89 0.60 1sctG1 ASP 85 H -0.02 0.17 -0.29 -0.55 8.40 7.71 1sctG1 ASP 85 HA -0.02 0.27 0.98 -0.75 4.63 5.10 1sctG1 ASP 85 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 1sctG1 ASP 85 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 1sctG1 ASP 86 H -0.01 0.40 -0.28 -0.55 8.40 7.95 1sctG1 ASP 86 HA -0.01 0.23 0.81 -0.75 4.63 4.90 1sctG1 ASP 86 HB2 -0.00 0.10 -0.11 -0.04 2.71 2.66 1sctG1 ASP 86 HB3 -0.00 0.03 0.15 -0.04 2.70 2.83 1sctG1 PRO 87 HA -0.02 0.10 0.29 -0.51 4.44 4.29 1sctG1 PRO 87 HB2 -0.02 0.00 0.04 -0.04 2.28 2.27 1sctG1 PRO 87 HB3 -0.02 0.03 0.01 -0.04 2.02 2.00 1sctG1 PRO 87 HG2 -0.02 0.07 0.02 -0.04 2.03 2.06 1sctG1 PRO 87 HG3 -0.02 0.11 -0.03 -0.04 2.03 2.04 1sctG1 PRO 87 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1sctG1 PRO 87 HD3 -0.02 0.32 -0.01 -0.04 3.65 3.91 1sctG1 SER 88 H -0.01 0.17 -0.12 -0.55 8.46 7.95 1sctG1 SER 88 HA -0.01 0.09 0.46 -0.75 4.49 4.28 1sctG1 SER 88 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 1sctG1 SER 88 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1sctG1 ARG 89 H 0.00 0.22 -0.30 -0.55 8.46 7.82 1sctG1 ARG 89 HA 0.01 0.05 0.52 -0.75 4.34 4.18 1sctG1 ARG 89 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 1sctG1 ARG 89 HB3 0.01 0.21 0.21 -0.04 1.80 2.18 1sctG1 ARG 89 HG2 0.04 0.02 -0.22 -0.04 1.67 1.46 1sctG1 ARG 89 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1sctG1 ARG 89 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1sctG1 ARG 89 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1sctG1 LEU 90 H 0.00 0.50 0.01 -0.55 8.37 8.33 1sctG1 LEU 90 HA 0.06 0.04 0.28 -0.75 4.35 3.98 1sctG1 LEU 90 HB2 -0.02 0.21 0.05 -0.04 1.64 1.84 1sctG1 LEU 90 HB3 -0.03 0.02 0.13 -0.04 1.64 1.72 1sctG1 LEU 90 HG -0.09 -0.06 -0.15 -0.04 1.64 1.30 1sctG1 LEU 90 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1sctG1 LEU 90 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.72 1sctG1 LYS 91 H -0.00 0.54 -0.17 -0.55 8.42 8.23 1sctG1 LYS 91 HA -0.01 0.02 0.41 -0.75 4.32 3.98 1sctG1 LYS 91 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 1sctG1 LYS 91 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 1sctG1 LYS 91 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.22 1sctG1 LYS 91 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1sctG1 LYS 91 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.49 1sctG1 LYS 91 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.59 1sctG1 LYS 91 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 1sctG1 LYS 91 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1sctG1 CYS 92 H 0.01 0.54 -0.08 -0.55 8.50 8.42 1sctG1 CYS 92 HA 0.01 0.02 0.41 -0.75 4.58 4.26 1sctG1 CYS 92 HB2 -0.00 -0.04 0.10 -0.04 2.97 2.99 1sctG1 CYS 92 HB3 0.00 0.01 0.14 -0.04 2.97 3.08 1sctG1 VAL 93 H 0.07 0.61 -0.25 -0.55 8.24 8.12 1sctG1 VAL 93 HA 0.07 -0.01 0.42 -0.75 4.13 3.86 1sctG1 VAL 93 HB 0.18 0.13 0.12 -0.04 2.12 2.52 1sctG1 VAL 93 HG13 0.38 -0.02 -0.15 -0.04 0.97 1.14 1sctG1 VAL 93 HG23 0.08 -0.01 -0.02 -0.04 0.95 0.96 1sctG1 VAL 94 H 0.15 0.77 0.03 -0.55 8.24 8.64 1sctG1 VAL 94 HA 0.37 -0.04 0.38 -0.75 4.13 4.09 1sctG1 VAL 94 HB 0.01 0.12 0.20 -0.04 2.12 2.40 1sctG1 VAL 94 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1sctG1 VAL 94 HG23 -0.19 -0.02 -0.02 -0.04 0.95 0.68 1sctG1 GLU 95 H 0.05 0.59 -0.14 -0.55 8.60 8.56 1sctG1 GLU 95 HA 0.02 0.00 0.31 -0.75 4.29 3.87 1sctG1 GLU 95 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 1sctG1 GLU 95 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.88 1sctG1 GLU 95 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 1sctG1 GLU 95 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 1sctG1 LYS 96 H 0.02 0.49 -0.25 -0.55 8.42 8.12 1sctG1 LYS 96 HA -0.07 -0.00 0.60 -0.75 4.32 4.10 1sctG1 LYS 96 HB2 -0.11 -0.04 0.15 -0.04 1.87 1.83 1sctG1 LYS 96 HB3 -0.12 0.22 0.29 -0.04 1.79 2.15 1sctG1 LYS 96 HG2 -0.35 -0.04 0.01 -0.04 1.46 1.04 1sctG1 LYS 96 HG3 -0.78 0.01 -0.15 -0.04 1.46 0.50 1sctG1 LYS 96 HD2 -0.18 -0.03 0.01 -0.04 1.69 1.45 1sctG1 LYS 96 HD3 -0.16 -0.02 0.01 -0.04 1.68 1.46 1sctG1 LYS 96 HE2 -0.24 -0.02 -0.04 -0.04 2.99 2.66 1sctG1 LYS 96 HE3 -0.50 0.01 -0.12 -0.04 2.99 2.34 1sctG1 PHE 97 H 0.10 0.55 0.03 -0.55 8.34 8.47 1sctG1 PHE 97 HA 0.13 0.00 0.41 -0.75 4.62 4.41 1sctG1 PHE 97 HB2 0.21 0.13 0.12 -0.04 3.15 3.57 1sctG1 PHE 97 HB3 0.23 -0.06 0.03 -0.04 3.06 3.22 1sctG1 PHE 97 HD2 0.11 0.06 -0.02 -0.04 7.28 7.39 1sctG1 PHE 97 HE2 -0.07 -0.01 -0.02 -0.04 7.38 7.24 1sctG1 PHE 97 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.17 1sctG1 ALA 98 H 0.15 0.44 -0.26 -0.55 8.40 8.18 1sctG1 ALA 98 HA 0.10 -0.01 0.37 -0.75 4.34 4.04 1sctG1 ALA 98 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1sctG1 VAL 99 H 0.05 0.54 -0.05 -0.55 8.24 8.22 1sctG1 VAL 99 HA 0.04 -0.03 0.43 -0.75 4.13 3.81 1sctG1 VAL 99 HB 0.01 0.15 0.22 -0.04 2.12 2.46 1sctG1 VAL 99 HG13 -0.01 0.07 -0.00 -0.04 0.97 0.99 1sctG1 VAL 99 HG23 0.01 -0.03 0.09 -0.04 0.95 0.98 1sctG1 ASN 100 H 0.12 0.31 -0.50 -0.55 8.53 7.91 1sctG1 ASN 100 HA -0.01 0.02 0.28 -0.75 4.76 4.30 1sctG1 ASN 100 HB2 0.12 0.18 0.11 -0.04 2.88 3.25 1sctG1 ASN 100 HB3 -0.07 -0.05 0.00 -0.04 2.79 2.64 1sctG1 ASN 100 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.93 1sctG1 ASN 100 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 1sctG1 HIS 101 H 0.26 0.39 -0.14 -0.55 8.41 8.38 1sctG1 HIS 101 HA 0.07 0.07 0.52 -0.75 4.63 4.53 1sctG1 HIS 101 HB2 0.06 0.11 0.14 -0.04 3.26 3.53 1sctG1 HIS 101 HB3 0.11 -0.05 0.01 -0.04 3.20 3.23 1sctG1 HIS 101 HD2 0.19 -0.03 -0.03 -0.04 6.97 7.06 1sctG1 HIS 101 HE1 0.29 -0.05 -0.02 -0.04 7.75 7.93 1sctG1 ILE 102 H 0.10 0.61 0.03 -0.55 8.25 8.45 1sctG1 ILE 102 HA 0.05 0.08 0.40 -0.75 4.18 3.96 1sctG1 ILE 102 HB 0.03 -0.00 0.16 -0.04 1.89 2.04 1sctG1 ILE 102 HG12 0.02 0.06 0.07 -0.04 1.49 1.60 1sctG1 ILE 102 HG13 0.04 0.08 0.02 -0.04 1.21 1.31 1sctG1 ILE 102 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1sctG1 ILE 102 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1sctG1 ASN 103 H 0.02 0.64 -0.09 -0.55 8.53 8.55 1sctG1 ASN 103 HA 0.01 0.01 0.35 -0.75 4.76 4.37 1sctG1 ASN 103 HB2 -0.00 0.17 0.12 -0.04 2.88 3.13 1sctG1 ASN 103 HB3 0.00 -0.07 0.16 -0.04 2.79 2.84 1sctG1 ASN 103 HD21 0.00 -0.04 0.02 -0.04 7.03 6.98 1sctG1 ASN 103 HD22 0.00 -0.03 0.04 -0.04 7.74 7.72 1sctG1 ARG 104 H 0.00 0.26 -1.22 -0.55 8.46 6.95 1sctG1 ARG 104 HA -0.01 0.09 0.79 -0.75 4.34 4.46 1sctG1 ARG 104 HB2 -0.07 0.16 0.17 -0.04 1.90 2.12 1sctG1 ARG 104 HB3 -0.07 -0.09 0.21 -0.04 1.80 1.80 1sctG1 ARG 104 HG2 -0.04 -0.07 0.11 -0.04 1.67 1.62 1sctG1 ARG 104 HG3 -0.03 0.05 -0.12 -0.04 1.67 1.52 1sctG1 ARG 104 HD2 -0.12 0.23 0.03 -0.04 3.22 3.32 1sctG1 ARG 104 HD3 -0.08 -0.07 0.03 -0.04 3.22 3.05 1sctG1 LYS 105 H 0.02 0.54 -0.00 -0.55 8.42 8.43 1sctG1 LYS 105 HA 0.03 0.05 0.31 -0.75 4.32 3.96 1sctG1 LYS 105 HB2 0.06 -0.10 0.21 -0.04 1.87 2.00 1sctG1 LYS 105 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 1sctG1 LYS 105 HG2 0.05 -0.08 -0.05 -0.04 1.46 1.34 1sctG1 LYS 105 HG3 0.05 0.03 -0.49 -0.04 1.46 1.01 1sctG1 LYS 105 HD2 0.17 0.10 0.02 -0.04 1.69 1.93 1sctG1 LYS 105 HD3 0.17 -0.12 0.04 -0.04 1.68 1.72 1sctG1 LYS 105 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1sctG1 LYS 105 HE3 0.28 0.02 0.04 -0.04 2.99 3.29 1sctG1 ILE 106 H 0.03 0.55 -0.23 -0.55 8.25 8.05 1sctG1 ILE 106 HA -0.09 0.02 0.73 -0.75 4.18 4.09 1sctG1 ILE 106 HB 0.18 -0.05 0.04 -0.04 1.89 2.02 1sctG1 ILE 106 HG12 -0.06 0.16 -0.05 -0.04 1.49 1.49 1sctG1 ILE 106 HG13 -0.00 -0.05 -0.01 -0.04 1.21 1.10 1sctG1 ILE 106 HG23 0.08 0.01 -0.15 -0.04 0.93 0.82 1sctG1 ILE 106 HD13 -0.70 0.00 -0.08 -0.04 0.88 0.06 1sctG1 SER 107 H 0.04 0.10 0.16 -0.55 8.46 8.20 1sctG1 SER 107 HA 0.04 0.26 0.60 -0.75 4.49 4.63 1sctG1 SER 107 HB2 0.05 -0.06 0.13 -0.04 3.95 4.03 1sctG1 SER 107 HB3 0.05 0.18 0.08 -0.04 3.93 4.20 1sctG1 GLY 108 H 0.03 0.20 0.17 -0.55 8.43 8.28 1sctG1 GLY 108 HA2 0.03 0.12 0.37 -0.51 4.01 4.03 1sctG1 GLY 108 HA3 0.02 0.16 0.40 -0.51 4.01 4.08 1sctG1 ASP 109 H 0.06 0.09 -0.08 -0.55 8.40 7.93 1sctG1 ASP 109 HA 0.06 0.08 0.29 -0.75 4.63 4.31 1sctG1 ASP 109 HB2 0.07 -0.01 0.02 -0.04 2.71 2.75 1sctG1 ASP 109 HB3 0.06 0.06 0.01 -0.04 2.70 2.79 1sctG1 ALA 110 H 0.08 0.02 -0.23 -0.55 8.40 7.73 1sctG1 ALA 110 HA 0.10 0.06 0.35 -0.75 4.34 4.09 1sctG1 ALA 110 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 1sctG1 PHE 111 H 0.20 0.45 -0.32 -0.55 8.34 8.12 1sctG1 PHE 111 HA -0.02 0.03 0.31 -0.75 4.62 4.19 1sctG1 PHE 111 HB2 -0.03 0.13 0.01 -0.04 3.15 3.22 1sctG1 PHE 111 HB3 -0.02 0.08 0.10 -0.04 3.06 3.18 1sctG1 PHE 111 HD2 -0.07 0.02 -0.15 -0.04 7.28 7.03 1sctG1 PHE 111 HE2 -0.42 -0.01 -0.05 -0.04 7.38 6.86 1sctG1 PHE 111 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1sctG1 GLY 112 H 0.16 0.53 -0.19 -0.55 8.43 8.38 1sctG1 GLY 112 HA2 0.11 -0.04 0.27 -0.51 4.01 3.84 1sctG1 GLY 112 HA3 0.09 0.05 0.31 -0.51 4.01 3.95 1sctG1 ALA 113 H 0.02 0.46 -0.54 -0.55 8.40 7.79 1sctG1 ALA 113 HA 0.02 -0.03 0.40 -0.75 4.34 3.98 1sctG1 ALA 113 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1sctG1 ILE 114 H -0.11 0.44 -0.44 -0.55 8.25 7.59 1sctG1 ILE 114 HA -0.10 0.07 0.46 -0.75 4.18 3.86 1sctG1 ILE 114 HB -0.28 0.11 0.09 -0.04 1.89 1.76 1sctG1 ILE 114 HG12 -0.13 0.00 -0.03 -0.04 1.49 1.29 1sctG1 ILE 114 HG13 -0.11 -0.13 0.07 -0.04 1.21 1.00 1sctG1 ILE 114 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.66 1sctG1 ILE 114 HD13 -0.16 0.01 -0.03 -0.04 0.88 0.66 1sctG1 VAL 115 H 0.00 0.63 -0.09 -0.55 8.24 8.23 1sctG1 VAL 115 HA 0.03 0.05 0.01 -0.75 4.13 3.46 1sctG1 VAL 115 HB 0.08 -0.05 0.05 -0.04 2.12 2.16 1sctG1 VAL 115 HG13 0.06 0.10 0.09 -0.04 0.97 1.19 1sctG1 VAL 115 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.86 1sctG1 GLU 116 H 0.00 0.24 -0.08 -0.55 8.60 8.22 1sctG1 GLU 116 HA 0.01 0.03 0.61 -0.75 4.29 4.19 1sctG1 GLU 116 HB2 -0.01 0.13 0.06 -0.04 2.09 2.23 1sctG1 GLU 116 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 1sctG1 GLU 116 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 1sctG1 GLU 116 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 1sctG1 PRO 117 HA -0.07 0.00 0.45 -0.51 4.44 4.31 1sctG1 PRO 117 HB2 -0.11 0.11 0.08 -0.04 2.28 2.32 1sctG1 PRO 117 HB3 -0.12 -0.04 -0.15 -0.04 2.02 1.66 1sctG1 PRO 117 HG2 -0.07 0.14 0.07 -0.04 2.03 2.13 1sctG1 PRO 117 HG3 -0.05 0.04 -0.09 -0.04 2.03 1.89 1sctG1 PRO 117 HD2 -0.04 0.09 -0.24 -0.04 3.68 3.45 1sctG1 PRO 117 HD3 -0.02 0.05 0.06 -0.04 3.65 3.69 1sctG1 MET 118 H -0.07 0.67 -0.21 -0.55 8.47 8.32 1sctG1 MET 118 HA -0.16 -0.02 0.33 -0.75 4.52 3.92 1sctG1 MET 118 HB2 -0.09 0.07 0.04 -0.04 2.15 2.13 1sctG1 MET 118 HB3 -0.02 0.12 0.12 -0.04 2.03 2.21 1sctG1 MET 118 HG2 -0.06 -0.03 -0.07 -0.04 2.63 2.43 1sctG1 MET 118 HG3 -0.20 -0.04 -0.21 -0.04 2.56 2.07 1sctG1 MET 118 HE3 -0.18 0.01 -0.06 -0.04 2.10 1.83 1sctG1 LYS 119 H -0.01 0.58 -0.06 -0.55 8.42 8.37 1sctG1 LYS 119 HA 0.06 -0.07 0.42 -0.75 4.32 3.98 1sctG1 LYS 119 HB2 0.07 0.04 0.18 -0.04 1.87 2.11 1sctG1 LYS 119 HB3 0.01 0.13 0.24 -0.04 1.79 2.13 1sctG1 LYS 119 HG2 -0.03 -0.01 -0.13 -0.04 1.46 1.24 1sctG1 LYS 119 HG3 0.21 -0.11 0.06 -0.04 1.46 1.58 1sctG1 LYS 119 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 1sctG1 LYS 119 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.64 1sctG1 LYS 119 HE2 0.12 -0.07 -0.01 -0.04 2.99 2.99 1sctG1 LYS 119 HE3 0.07 0.06 -0.01 -0.04 2.99 3.07 1sctG1 GLU 120 H -0.07 0.58 -0.12 -0.55 8.60 8.44 1sctG1 GLU 120 HA -0.15 -0.01 0.40 -0.75 4.29 3.77 1sctG1 GLU 120 HB2 -0.08 0.11 0.14 -0.04 2.09 2.22 1sctG1 GLU 120 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.85 1sctG1 GLU 120 HG2 -0.06 0.09 0.04 -0.04 2.34 2.37 1sctG1 GLU 120 HG3 -0.05 -0.00 0.00 -0.04 2.34 2.24 1sctG1 THR 121 H -0.11 0.59 -0.09 -0.55 8.28 8.12 1sctG1 THR 121 HA -0.11 -0.00 0.49 -0.75 4.39 4.02 1sctG1 THR 121 HB -0.16 0.11 0.15 -0.04 4.32 4.37 1sctG1 THR 121 HG23 -0.14 -0.02 -0.08 -0.04 1.22 0.94 1sctG1 LEU 122 H -0.12 0.58 -0.05 -0.55 8.37 8.24 1sctG1 LEU 122 HA -0.04 0.01 0.32 -0.75 4.35 3.88 1sctG1 LEU 122 HB2 0.09 0.14 0.13 -0.04 1.64 1.96 1sctG1 LEU 122 HB3 0.31 -0.09 -0.04 -0.04 1.64 1.78 1sctG1 LEU 122 HG -0.23 0.13 0.03 -0.04 1.64 1.53 1sctG1 LEU 122 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.74 1sctG1 LEU 122 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.67 1sctG1 LYS 123 H -0.27 0.46 -0.28 -0.55 8.42 7.78 1sctG1 LYS 123 HA -0.49 -0.03 0.38 -0.75 4.32 3.42 1sctG1 LYS 123 HB2 -0.29 0.16 0.20 -0.04 1.87 1.90 1sctG1 LYS 123 HB3 -0.28 -0.03 -0.02 -0.04 1.79 1.42 1sctG1 LYS 123 HG2 -1.12 -0.07 -0.01 -0.04 1.46 0.22 1sctG1 LYS 123 HG3 -1.02 0.11 0.02 -0.04 1.46 0.52 1sctG1 LYS 123 HD2 -0.23 0.01 -0.09 -0.04 1.69 1.33 1sctG1 LYS 123 HD3 -0.23 -0.00 -0.03 -0.04 1.68 1.38 1sctG1 LYS 123 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.75 1sctG1 LYS 123 HE3 -0.20 -0.05 -0.08 -0.04 2.99 2.63 1sctG1 ALA 124 H -0.13 0.59 -0.01 -0.55 8.40 8.30 1sctG1 ALA 124 HA -0.07 -0.01 0.41 -0.75 4.34 3.92 1sctG1 ALA 124 HB3 -0.07 0.00 0.15 -0.04 1.41 1.45 1sctG1 ARG 125 H -0.06 0.51 -0.24 -0.55 8.46 8.12 1sctG1 ARG 125 HA -0.03 0.09 0.34 -0.75 4.34 3.98 1sctG1 ARG 125 HB2 -0.06 0.04 -0.05 -0.04 1.90 1.79 1sctG1 ARG 125 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.67 1sctG1 ARG 125 HG2 -0.07 -0.03 -0.09 -0.04 1.67 1.44 1sctG1 ARG 125 HG3 -0.08 0.09 0.00 -0.04 1.67 1.65 1sctG1 ARG 125 HD2 -0.10 -0.05 -0.08 -0.04 3.22 2.95 1sctG1 ARG 125 HD3 -0.12 -0.01 -0.08 -0.04 3.22 2.97 1sctG1 MET 126 H 0.03 0.50 -0.04 -0.55 8.47 8.42 1sctG1 MET 126 HA 0.09 0.20 0.98 -0.75 4.52 5.04 1sctG1 MET 126 HB2 0.21 0.06 -0.01 -0.04 2.15 2.36 1sctG1 MET 126 HB3 0.20 -0.10 -0.11 -0.04 2.03 1.97 1sctG1 MET 126 HG2 0.07 0.01 -0.08 -0.04 2.63 2.59 1sctG1 MET 126 HG3 0.09 0.09 -0.02 -0.04 2.56 2.68 1sctG1 MET 126 HE3 0.12 0.04 -0.13 -0.04 2.10 2.08 1sctG1 GLY 127 H 0.03 0.32 -0.10 -0.55 8.43 8.14 1sctG1 GLY 127 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 1sctG1 GLY 127 HA3 0.03 0.00 0.39 -0.51 4.01 3.92 1sctG1 ASN 128 H -0.11 0.15 0.22 -0.55 8.53 8.25 1sctG1 ASN 128 HA -0.05 0.07 0.30 -0.75 4.76 4.33 1sctG1 ASN 128 HB2 -0.13 -0.03 0.13 -0.04 2.88 2.81 1sctG1 ASN 128 HB3 -0.38 0.02 0.07 -0.04 2.79 2.47 1sctG1 ASN 128 HD21 -0.11 -0.02 0.04 -0.04 7.03 6.89 1sctG1 ASN 128 HD22 -0.26 0.00 -0.00 -0.04 7.74 7.44 1sctG1 TYR 129 H 0.06 0.48 -0.46 -0.55 8.29 7.82 1sctG1 TYR 129 HA 0.03 0.11 0.79 -0.75 4.56 4.73 1sctG1 TYR 129 HB2 0.04 0.20 0.05 -0.04 3.06 3.30 1sctG1 TYR 129 HB3 0.03 -0.08 0.10 -0.04 2.98 2.99 1sctG1 TYR 129 HD2 0.01 0.11 0.05 -0.04 7.15 7.28 1sctG1 TYR 129 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1sctG1 TYR 130 H 0.21 0.41 -0.31 -0.55 8.29 8.05 1sctG1 TYR 130 HA 0.08 0.02 0.62 -0.75 4.56 4.53 1sctG1 TYR 130 HB2 0.03 0.08 -0.01 -0.04 3.06 3.13 1sctG1 TYR 130 HB3 0.02 0.11 0.03 -0.04 2.98 3.10 1sctG1 TYR 130 HD2 0.03 0.04 -0.23 -0.04 7.15 6.94 1sctG1 TYR 130 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 1sctG1 SER 131 H -0.80 0.23 0.23 -0.55 8.46 7.58 1sctG1 SER 131 HA -0.28 0.20 0.38 -0.75 4.49 4.03 1sctG1 SER 131 HB2 -0.12 -0.08 0.13 -0.04 3.95 3.84 1sctG1 SER 131 HB3 -0.10 0.28 -0.04 -0.04 3.93 4.04 1sctG1 ASP 132 H -0.15 0.27 0.14 -0.55 8.40 8.11 1sctG1 ASP 132 HA -0.08 0.08 0.32 -0.75 4.63 4.20 1sctG1 ASP 132 HB2 -0.02 0.02 0.13 -0.04 2.71 2.80 1sctG1 ASP 132 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 1sctG1 ASP 133 H -0.10 0.10 -0.22 -0.55 8.40 7.64 1sctG1 ASP 133 HA -0.02 0.08 0.45 -0.75 4.63 4.39 1sctG1 ASP 133 HB2 -0.06 -0.02 0.02 -0.04 2.71 2.61 1sctG1 ASP 133 HB3 -0.03 0.07 -0.07 -0.04 2.70 2.63 1sctG1 VAL 134 H -0.16 0.30 -0.25 -0.55 8.24 7.58 1sctG1 VAL 134 HA 0.08 0.06 0.45 -0.75 4.13 3.96 1sctG1 VAL 134 HB -0.18 0.08 0.24 -0.04 2.12 2.21 1sctG1 VAL 134 HG13 0.28 0.03 -0.05 -0.04 0.97 1.19 1sctG1 VAL 134 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1sctG1 ALA 135 H -0.03 0.31 -0.04 -0.55 8.40 8.09 1sctG1 ALA 135 HA 0.27 0.04 0.31 -0.75 4.34 4.22 1sctG1 ALA 135 HB3 0.22 0.04 0.12 -0.04 1.41 1.74 1sctG1 GLY 136 H 0.06 0.41 -0.42 -0.55 8.43 7.93 1sctG1 GLY 136 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 1sctG1 GLY 136 HA3 0.03 0.06 0.28 -0.51 4.01 3.87 1sctG1 ALA 137 H 0.03 0.55 -0.05 -0.55 8.40 8.39 1sctG1 ALA 137 HA -0.07 0.01 0.50 -0.75 4.34 4.02 1sctG1 ALA 137 HB3 -0.14 0.03 0.13 -0.04 1.41 1.39 1sctG1 TRP 138 H 0.21 0.43 -0.25 -0.55 7.97 7.82 1sctG1 TRP 138 HA 0.02 0.04 0.48 -0.75 4.62 4.40 1sctG1 TRP 138 HB2 0.05 0.15 0.12 -0.04 3.23 3.51 1sctG1 TRP 138 HB3 0.05 -0.03 -0.01 -0.04 3.23 3.19 1sctG1 TRP 138 HD1 0.06 0.19 -0.09 -0.04 7.22 7.35 1sctG1 TRP 138 HE1 0.10 0.00 -0.03 -0.04 10.20 10.23 1sctG1 TRP 138 HE3 0.06 -0.04 -0.01 -0.04 7.59 7.56 1sctG1 TRP 138 HZ2 0.27 0.04 -0.04 -0.04 7.44 7.67 1sctG1 TRP 138 HZ3 0.10 -0.01 -0.03 -0.04 7.13 7.15 1sctG1 TRP 138 HH2 0.12 0.02 -0.06 -0.04 7.19 7.24 1sctG1 ALA 139 H 0.17 0.54 -0.04 -0.55 8.40 8.53 1sctG1 ALA 139 HA 0.12 -0.01 0.31 -0.75 4.34 4.01 1sctG1 ALA 139 HB3 0.08 0.04 0.09 -0.04 1.41 1.57 1sctG1 ALA 140 H 0.02 0.42 -0.36 -0.55 8.40 7.93 1sctG1 ALA 140 HA -0.01 0.01 0.35 -0.75 4.34 3.93 1sctG1 ALA 140 HB3 -0.05 0.05 0.07 -0.04 1.41 1.43 1sctG1 LEU 141 H -0.08 0.48 -0.16 -0.55 8.37 8.07 1sctG1 LEU 141 HA -0.18 0.01 0.44 -0.75 4.35 3.87 1sctG1 LEU 141 HB2 -0.31 0.06 0.13 -0.04 1.64 1.48 1sctG1 LEU 141 HB3 -0.07 0.11 0.18 -0.04 1.64 1.82 1sctG1 LEU 141 HG -0.32 -0.03 -0.14 -0.04 1.64 1.11 1sctG1 LEU 141 HD13 -0.34 -0.01 -0.01 -0.04 0.93 0.53 1sctG1 LEU 141 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.56 1sctG1 VAL 142 H 0.08 0.67 -0.13 -0.55 8.24 8.31 1sctG1 VAL 142 HA 0.13 -0.01 0.32 -0.75 4.13 3.81 1sctG1 VAL 142 HB 0.13 0.15 0.13 -0.04 2.12 2.49 1sctG1 VAL 142 HG13 0.25 -0.02 -0.11 -0.04 0.97 1.04 1sctG1 VAL 142 HG23 0.22 0.00 -0.05 -0.04 0.95 1.08 1sctG1 GLY 143 H 0.00 0.36 -0.53 -0.55 8.43 7.72 1sctG1 GLY 143 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 1sctG1 GLY 143 HA3 -0.02 0.08 0.30 -0.51 4.01 3.87 1sctG1 VAL 144 H -0.10 0.48 -0.22 -0.55 8.24 7.85 1sctG1 VAL 144 HA -0.09 -0.06 0.36 -0.75 4.13 3.58 1sctG1 VAL 144 HB -0.23 0.19 0.10 -0.04 2.12 2.14 1sctG1 VAL 144 HG13 -0.13 -0.03 -0.09 -0.04 0.97 0.68 1sctG1 VAL 144 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.64 1sctG1 VAL 145 H -0.18 0.33 -0.21 -0.55 8.24 7.62 1sctG1 VAL 145 HA -0.21 0.06 0.44 -0.75 4.13 3.67 1sctG1 VAL 145 HB -0.51 0.10 0.07 -0.04 2.12 1.74 1sctG1 VAL 145 HG13 -0.73 -0.01 -0.11 -0.04 0.97 0.08 1sctG1 VAL 145 HG23 -0.14 0.01 -0.02 -0.04 0.95 0.76 1sctG1 GLN 146 H -0.15 0.59 -0.04 -0.55 8.47 8.32 1sctG1 GLN 146 HA -0.19 -0.01 0.46 -0.75 4.36 3.86 1sctG1 GLN 146 HB2 -0.02 0.12 0.11 -0.04 2.15 2.32 1sctG1 GLN 146 HB3 -0.00 -0.13 0.03 -0.04 2.02 1.88 1sctG1 GLN 146 HG2 0.13 -0.01 0.07 -0.04 2.40 2.55 1sctG1 GLN 146 HG3 0.11 0.22 -0.00 -0.04 2.39 2.68 1sctG1 GLN 146 HE21 0.08 -0.04 -0.03 -0.04 6.97 6.94 1sctG1 GLN 146 HE22 0.11 0.38 -0.05 -0.04 7.69 8.09 1sctG1 ALA 147 H -0.08 0.53 -0.20 -0.55 8.40 8.10 1sctG1 ALA 147 HA -0.04 0.00 0.54 -0.75 4.34 4.09 1sctG1 ALA 147 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1sctG1 ALA 148 H -0.11 0.30 -0.45 -0.55 8.40 7.60 1sctG1 ALA 148 HA -0.04 0.11 0.79 -0.75 4.34 4.44 1sctG1 ALA 148 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1sctG1 LEU 149 H -0.09 0.25 -0.32 -0.55 8.37 7.67 1sctG1 LEU 149 HA -0.03 0.20 0.61 -0.75 4.35 4.38 1sctG1 LEU 149 HB2 -0.09 0.01 0.07 -0.04 1.64 1.59 1sctG1 LEU 149 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.55 1sctG1 LEU 149 HG -0.29 0.23 -0.10 -0.04 1.64 1.44 1sctG1 LEU 149 HD13 -0.27 -0.02 -0.31 -0.04 0.93 0.28 1sctG1 LEU 149 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.80