============================================================================= 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. TYR 8 0.840 0.591 15.820 23.327 -99.200 -91.000 PHE 18 1.000 -2.956 34.502 25.985 -99.200 -91.000 TYR 26 0.840 -8.981 32.178 12.581 -99.200 -91.000 TYR 27 0.840 -0.392 33.052 11.837 -99.200 -91.000 PHE 28 1.000 -0.530 26.438 18.467 -99.200 -91.000 HIS 33 0.900 10.572 27.054 26.683 -99.200 -91.000 TRP 41 1.040 4.115 22.970 17.063 -99.200 -91.000 TRP6 41 1.020 4.861 22.516 19.287 -99.200 -91.000 TRP 42 1.040 0.751 15.525 14.874 -99.200 -91.000 TRP6 42 1.020 3.135 15.756 14.749 -99.200 -91.000 PHE 59 1.000 14.786 29.664 24.845 -99.200 -91.000 TYR 64 0.840 8.315 36.836 20.586 -99.200 -91.000 TYR 69 0.840 -4.857 26.813 15.193 -99.200 -91.000 HIS 107 0.900 -1.937 25.473 40.355 -99.200 -91.000 TYR 120 0.840 14.887 29.736 31.167 -99.200 -91.000 TYR 127 0.840 19.040 39.343 28.210 -99.200 -91.000 TYR 146 0.840 -6.740 33.500 32.586 -99.200 -91.000 PHE 169 1.000 11.868 34.326 36.712 -99.200 -91.000 PHE 170 1.000 3.834 33.350 33.857 -99.200 -91.000 TYR 180 0.840 5.705 36.022 15.874 -99.200 -91.000 TYR 185 0.840 -9.512 34.148 17.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sgqE1 ILE 16 HA -0.01 -0.14 0.22 -0.75 4.18 3.49 3sgqE1 ILE 16 HB 0.03 -0.04 0.05 -0.04 1.89 1.89 3sgqE1 ILE 16 HG12 -0.07 0.07 -0.07 -0.04 1.49 1.38 3sgqE1 ILE 16 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.15 3sgqE1 ILE 16 HG23 0.08 0.03 -0.07 -0.04 0.93 0.93 3sgqE1 ILE 16 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 3sgqE1 SER 17 H -0.04 0.06 0.11 -0.55 8.46 8.04 3sgqE1 SER 17 HA -0.04 0.32 0.92 -0.75 4.49 4.94 3sgqE1 SER 17 HB2 -0.07 0.09 -0.05 -0.04 3.95 3.88 3sgqE1 SER 17 HB3 -0.04 0.01 -0.15 -0.04 3.93 3.71 3sgqE1 GLY 18 H -0.10 0.68 0.39 -0.55 8.43 8.86 3sgqE1 GLY 18 HA2 -0.19 0.07 0.29 -0.51 4.01 3.67 3sgqE1 GLY 18 HA3 -0.22 0.12 0.51 -0.51 4.01 3.91 3sgqE1 GLY 19 H -0.16 0.95 0.40 -0.55 8.43 9.07 3sgqE1 GLY 19 HA2 -0.07 0.11 0.29 -0.51 4.01 3.82 3sgqE1 GLY 19 HA3 -0.06 0.05 0.62 -0.51 4.01 4.11 3sgqE1 ASP 29 H -0.10 0.41 -0.21 -0.55 8.40 7.95 3sgqE1 ASP 29 HA -0.04 0.05 0.41 -0.75 4.63 4.29 3sgqE1 ASP 29 HB2 -0.08 0.09 0.09 -0.04 2.71 2.77 3sgqE1 ASP 29 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 3sgqE1 ALA 30 H -0.02 0.08 0.22 -0.55 8.40 8.13 3sgqE1 ALA 30 HA -0.14 0.21 0.55 -0.75 4.34 4.22 3sgqE1 ALA 30 HB3 -0.11 0.00 0.08 -0.04 1.41 1.34 3sgqE1 ILE 31 H -0.19 0.67 0.28 -0.55 8.25 8.46 3sgqE1 ILE 31 HA 0.15 0.24 0.81 -0.75 4.18 4.63 3sgqE1 ILE 31 HB 0.25 -0.03 -0.14 -0.04 1.89 1.93 3sgqE1 ILE 31 HG12 -0.19 -0.00 -0.58 -0.04 1.49 0.67 3sgqE1 ILE 31 HG13 0.02 -0.16 -0.23 -0.04 1.21 0.79 3sgqE1 ILE 31 HG23 -0.38 0.02 -0.34 -0.04 0.93 0.19 3sgqE1 ILE 31 HD13 -0.70 0.00 -0.34 -0.04 0.88 -0.21 3sgqE1 TYR 32 H 0.64 0.58 0.29 -0.55 8.29 9.26 3sgqE1 TYR 32 HA 0.31 0.29 1.28 -0.75 4.56 5.68 3sgqE1 TYR 32 HB2 0.31 -0.06 0.03 -0.04 3.06 3.30 3sgqE1 TYR 32 HB3 0.14 0.14 -0.04 -0.04 2.98 3.17 3sgqE1 TYR 32 HD2 0.13 0.13 -0.28 -0.04 7.15 7.08 3sgqE1 TYR 32 HE2 0.06 0.08 -0.18 -0.04 6.85 6.77 3sgqE1 SER 33 H 0.11 0.52 0.27 -0.55 8.46 8.81 3sgqE1 SER 33 HA -0.34 0.33 1.02 -0.75 4.49 4.75 3sgqE1 SER 33 HB2 -0.98 -0.08 0.21 -0.04 3.95 3.06 3sgqE1 SER 33 HB3 -2.88 0.03 -0.08 -0.04 3.93 0.96 3sgqE1 SER 34 H -0.15 0.13 0.23 -0.55 8.46 8.13 3sgqE1 SER 34 HA 0.02 0.14 0.27 -0.75 4.49 4.16 3sgqE1 SER 34 HB2 -0.00 0.04 0.08 -0.04 3.95 4.02 3sgqE1 SER 34 HB3 0.07 -0.04 0.15 -0.04 3.93 4.07 3sgqE1 THR 39 H -0.09 -0.04 -0.13 -0.55 8.28 7.48 3sgqE1 THR 39 HA -0.01 0.13 0.66 -0.75 4.39 4.42 3sgqE1 THR 39 HB -0.00 0.02 -0.04 -0.04 4.32 4.27 3sgqE1 THR 39 HG23 -0.03 -0.00 -0.02 -0.04 1.22 1.13 3sgqE1 GLY 40 H 0.01 0.05 -0.06 -0.55 8.43 7.88 3sgqE1 GLY 40 HA2 0.07 0.17 0.45 -0.51 4.01 4.19 3sgqE1 GLY 40 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 3sgqE1 ARG 41 H 0.05 0.15 0.18 -0.55 8.46 8.29 3sgqE1 ARG 41 HA -0.01 0.35 1.31 -0.75 4.34 5.23 3sgqE1 ARG 41 HB2 -0.11 -0.02 -0.02 -0.04 1.90 1.72 3sgqE1 ARG 41 HB3 -0.03 -0.08 0.14 -0.04 1.80 1.78 3sgqE1 ARG 41 HG2 -0.16 0.02 -0.20 -0.04 1.67 1.29 3sgqE1 ARG 41 HG3 -0.57 0.15 0.13 -0.04 1.67 1.34 3sgqE1 ARG 41 HD2 -0.20 -0.00 -0.01 -0.04 3.22 2.96 3sgqE1 ARG 41 HD3 -0.50 -0.04 -0.05 -0.04 3.22 2.59 3sgqE1 CYS 42 H 0.04 0.63 0.33 -0.55 8.50 8.96 3sgqE1 CYS 42 HA -0.00 0.09 0.84 -0.75 4.58 4.75 3sgqE1 CYS 42 HB2 0.03 -0.00 -0.06 -0.04 2.97 2.89 3sgqE1 CYS 42 HB3 -0.06 0.01 0.11 -0.04 2.97 3.00 3sgqE1 SER 43 H -0.08 0.49 0.22 -0.55 8.46 8.53 3sgqE1 SER 43 HA -0.13 0.25 1.04 -0.75 4.49 4.90 3sgqE1 SER 43 HB2 -0.06 0.03 -0.09 -0.04 3.95 3.79 3sgqE1 SER 43 HB3 -0.09 0.07 -0.05 -0.04 3.93 3.82 3sgqE1 LEU 44 H -0.21 0.73 0.10 -0.55 8.37 8.44 3sgqE1 LEU 44 HA -0.35 0.03 0.47 -0.75 4.35 3.75 3sgqE1 LEU 44 HB2 -0.43 0.07 -0.05 -0.04 1.64 1.18 3sgqE1 LEU 44 HB3 -0.25 -0.04 0.07 -0.04 1.64 1.37 3sgqE1 LEU 44 HG -0.76 -0.01 -0.13 -0.04 1.64 0.69 3sgqE1 LEU 44 HD13 -0.53 0.01 -0.24 -0.04 0.93 0.13 3sgqE1 LEU 44 HD23 -0.11 -0.00 -0.65 -0.04 0.89 0.08 3sgqE1 GLY 45 H -0.07 0.72 0.43 -0.55 8.43 8.97 3sgqE1 GLY 45 HA2 -0.27 0.03 0.90 -0.51 4.01 4.16 3sgqE1 GLY 45 HA3 -0.13 -0.04 0.40 -0.51 4.01 3.73 3sgqE1 PHE 46 H 0.15 0.16 0.22 -0.55 8.34 8.32 3sgqE1 PHE 46 HA -0.01 0.25 0.85 -0.75 4.62 4.95 3sgqE1 PHE 46 HB2 0.04 -0.08 -0.08 -0.04 3.15 2.98 3sgqE1 PHE 46 HB3 -0.01 0.12 -0.04 -0.04 3.06 3.09 3sgqE1 PHE 46 HD2 -0.01 0.00 -0.09 -0.04 7.28 7.14 3sgqE1 PHE 46 HE2 0.02 0.05 -0.07 -0.04 7.38 7.33 3sgqE1 PHE 46 HZ 0.08 0.07 0.06 -0.04 7.32 7.48 3sgqE1 ASN 47 H 0.13 0.20 0.16 -0.55 8.53 8.47 3sgqE1 ASN 47 HA 0.38 0.18 0.78 -0.75 4.76 5.33 3sgqE1 ASN 47 HB2 -0.02 0.00 0.19 -0.04 2.88 3.01 3sgqE1 ASN 47 HB3 0.28 0.05 -0.04 -0.04 2.79 3.04 3sgqE1 ASN 47 HD21 0.07 0.12 -0.08 -0.04 7.03 7.11 3sgqE1 ASN 47 HD22 0.03 0.58 0.09 -0.04 7.74 8.40 3sgqE1 VAL 48 H 0.45 0.61 0.33 -0.55 8.24 9.08 3sgqE1 VAL 48 HA 0.38 0.16 0.83 -0.75 4.13 4.75 3sgqE1 VAL 48 HB 0.16 0.03 -0.08 -0.04 2.12 2.19 3sgqE1 VAL 48 HG13 0.12 -0.03 -0.50 -0.04 0.97 0.52 3sgqE1 VAL 48 HG23 0.19 -0.02 -0.38 -0.04 0.95 0.70 3sgqE1 ARG 48 H 0.20 0.55 0.32 -0.55 8.46 8.99 3sgqE1 ARG 48 HA 0.15 0.13 0.82 -0.75 4.34 4.69 3sgqE1 ARG 48 HB2 -0.63 0.16 -0.16 -0.04 1.90 1.24 3sgqE1 ARG 48 HB3 -0.38 -0.04 -0.38 -0.04 1.80 0.95 3sgqE1 ARG 48 HG2 -0.07 -0.09 -0.37 -0.04 1.67 1.10 3sgqE1 ARG 48 HG3 -0.32 0.14 -0.26 -0.04 1.67 1.20 3sgqE1 ARG 48 HD2 -0.73 -0.00 -0.19 -0.04 3.22 2.25 3sgqE1 ARG 48 HD3 0.19 -0.00 -0.20 -0.04 3.22 3.17 3sgqE1 SER 48 H -0.07 0.10 0.24 -0.55 8.46 8.18 3sgqE1 SER 48 HA -0.19 0.19 0.73 -0.75 4.49 4.47 3sgqE1 SER 48 HB2 -0.03 0.02 0.17 -0.04 3.95 4.06 3sgqE1 SER 48 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.88 3sgqE1 GLY 48 H -0.04 0.16 0.11 -0.55 8.43 8.11 3sgqE1 GLY 48 HA2 -0.05 0.03 0.36 -0.51 4.01 3.84 3sgqE1 GLY 48 HA3 -0.05 -0.01 0.45 -0.51 4.01 3.89 3sgqE1 SER 48 H -0.07 0.10 0.24 -0.55 8.46 8.18 3sgqE1 SER 48 HA -0.19 0.19 0.73 -0.75 4.49 4.47 3sgqE1 SER 48 HB2 -0.03 0.02 0.17 -0.04 3.95 4.06 3sgqE1 SER 48 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.88 3sgqE1 THR 49 H -0.15 0.65 0.02 -0.55 8.28 8.25 3sgqE1 THR 49 HA -0.16 0.14 0.96 -0.75 4.39 4.58 3sgqE1 THR 49 HB 0.00 0.06 0.20 -0.04 4.32 4.55 3sgqE1 THR 49 HG23 -0.59 -0.00 -0.15 -0.04 1.22 0.44 3sgqE1 TYR 50 H -0.04 0.21 0.23 -0.55 8.29 8.13 3sgqE1 TYR 50 HA 0.09 0.22 0.89 -0.75 4.56 5.01 3sgqE1 TYR 50 HB2 -0.01 -0.02 0.14 -0.04 3.06 3.13 3sgqE1 TYR 50 HB3 0.14 0.04 0.01 -0.04 2.98 3.14 3sgqE1 TYR 50 HD2 -0.10 0.05 -0.00 -0.04 7.15 7.06 3sgqE1 TYR 50 HE2 -0.63 -0.02 -0.06 -0.04 6.85 6.10 3sgqE1 TYR 51 H 0.48 0.74 0.38 -0.55 8.29 9.34 3sgqE1 TYR 51 HA -0.01 0.11 1.04 -0.75 4.56 4.96 3sgqE1 TYR 51 HB2 0.05 -0.06 -0.25 -0.04 3.06 2.76 3sgqE1 TYR 51 HB3 -0.13 -0.03 -0.06 -0.04 2.98 2.72 3sgqE1 TYR 51 HD2 -0.09 -0.03 -0.45 -0.04 7.15 6.53 3sgqE1 TYR 51 HE2 -0.08 0.01 -0.14 -0.04 6.85 6.60 3sgqE1 PHE 52 H -0.31 0.53 0.33 -0.55 8.34 8.34 3sgqE1 PHE 52 HA 0.14 0.23 0.95 -0.75 4.62 5.19 3sgqE1 PHE 52 HB2 -0.00 0.01 -0.06 -0.04 3.15 3.06 3sgqE1 PHE 52 HB3 0.07 0.06 -0.15 -0.04 3.06 3.00 3sgqE1 PHE 52 HD2 -0.60 0.07 -0.45 -0.04 7.28 6.26 3sgqE1 PHE 52 HE2 -0.55 -0.03 -0.30 -0.04 7.38 6.46 3sgqE1 PHE 52 HZ -0.60 -0.04 -0.27 -0.04 7.32 6.37 3sgqE1 LEU 53 H 0.27 0.74 0.33 -0.55 8.37 9.16 3sgqE1 LEU 53 HA 0.06 0.29 1.14 -0.75 4.35 5.09 3sgqE1 LEU 53 HB2 0.25 -0.17 0.16 -0.04 1.64 1.84 3sgqE1 LEU 53 HB3 0.17 0.03 0.10 -0.04 1.64 1.90 3sgqE1 LEU 53 HG 0.15 0.03 -0.16 -0.04 1.64 1.61 3sgqE1 LEU 53 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 3sgqE1 LEU 53 HD23 0.12 0.02 -0.13 -0.04 0.89 0.86 3sgqE1 THR 54 H 0.05 0.51 0.30 -0.55 8.28 8.59 3sgqE1 THR 54 HA -0.01 0.27 0.66 -0.75 4.39 4.56 3sgqE1 THR 54 HB -0.05 0.07 -0.14 -0.04 4.32 4.16 3sgqE1 THR 54 HG23 -0.30 0.02 -0.34 -0.04 1.22 0.55 3sgqE1 ALA 55 H -0.13 0.19 0.12 -0.55 8.40 8.04 3sgqE1 ALA 55 HA -0.02 0.26 0.59 -0.75 4.34 4.42 3sgqE1 ALA 55 HB3 -0.41 0.02 0.09 -0.04 1.41 1.07 3sgqE1 GLY 56 H -0.00 0.22 -0.46 -0.55 8.43 7.64 3sgqE1 GLY 56 HA2 0.01 0.08 0.05 -0.51 4.01 3.64 3sgqE1 GLY 56 HA3 0.04 0.25 -0.05 -0.51 4.01 3.75 3sgqE1 HIS 57 H -0.55 0.08 -0.26 -0.55 8.41 7.14 3sgqE1 HIS 57 HA -0.59 0.16 0.41 -0.75 4.63 3.84 3sgqE1 HIS 57 HB2 -0.84 0.07 0.05 -0.04 3.26 2.51 3sgqE1 HIS 57 HB3 -2.49 -0.01 0.02 -0.04 3.20 0.69 3sgqE1 HIS 57 HD2 -0.20 0.04 -0.26 -0.04 6.97 6.50 3sgqE1 HIS 57 HE1 -0.14 0.14 0.23 -0.04 7.75 7.93 3sgqE1 CYS 58 H -0.48 0.05 -0.66 -0.55 8.50 6.86 3sgqE1 CYS 58 HA 0.09 0.13 0.43 -0.75 4.58 4.47 3sgqE1 CYS 58 HB2 -0.14 0.14 -0.07 -0.04 2.97 2.85 3sgqE1 CYS 58 HB3 0.24 -0.00 -0.19 -0.04 2.97 2.97 3sgqE1 THR 59 H 0.01 0.21 -0.19 -0.55 8.28 7.76 3sgqE1 THR 59 HA 0.55 0.14 0.67 -0.75 4.39 5.00 3sgqE1 THR 59 HB 0.13 0.03 0.02 -0.04 4.32 4.46 3sgqE1 THR 59 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.91 3sgqE1 ASP 60 H 0.06 0.33 -0.38 -0.55 8.40 7.87 3sgqE1 ASP 60 HA 0.09 -0.03 0.41 -0.75 4.63 4.34 3sgqE1 ASP 60 HB2 0.12 0.09 0.05 -0.04 2.71 2.93 3sgqE1 ASP 60 HB3 0.08 0.06 0.03 -0.04 2.70 2.82 3sgqE1 GLY 62 H 0.06 0.11 0.17 -0.55 8.43 8.22 3sgqE1 GLY 62 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 3sgqE1 GLY 62 HA3 0.03 0.04 0.43 -0.51 4.01 4.00 3sgqE1 ALA 63 H 0.06 0.51 -0.37 -0.55 8.40 8.05 3sgqE1 ALA 63 HA -0.15 0.05 0.90 -0.75 4.34 4.39 3sgqE1 ALA 63 HB3 -0.23 0.01 -0.05 -0.04 1.41 1.10 3sgqE1 THR 64 H -0.22 0.04 0.18 -0.55 8.28 7.73 3sgqE1 THR 64 HA -0.03 0.39 1.47 -0.75 4.39 5.47 3sgqE1 THR 64 HB -0.06 0.02 0.05 -0.04 4.32 4.29 3sgqE1 THR 64 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.04 3sgqE1 THR 65 H -0.27 0.04 0.26 -0.55 8.28 7.77 3sgqE1 THR 65 HA -0.31 0.29 1.02 -0.75 4.39 4.64 3sgqE1 THR 65 HB -0.82 -0.02 0.08 -0.04 4.32 3.52 3sgqE1 THR 65 HG23 -0.87 0.03 0.05 -0.04 1.22 0.39 3sgqE1 TRP 66 H -0.35 0.51 0.38 -0.55 7.97 7.96 3sgqE1 TRP 66 HA -0.02 0.35 0.92 -0.75 4.62 5.12 3sgqE1 TRP 66 HB2 -0.03 -0.06 -0.05 -0.04 3.23 3.05 3sgqE1 TRP 66 HB3 0.15 0.01 -0.14 -0.04 3.23 3.22 3sgqE1 TRP 66 HD1 -0.15 0.02 -0.36 -0.04 7.22 6.69 3sgqE1 TRP 66 HE1 -0.06 0.03 -0.28 -0.04 10.20 9.85 3sgqE1 TRP 66 HE3 0.15 -0.02 -0.42 -0.04 7.59 7.26 3sgqE1 TRP 66 HZ2 -0.00 0.18 -0.35 -0.04 7.44 7.23 3sgqE1 TRP 66 HZ3 0.05 0.03 -0.37 -0.04 7.13 6.79 3sgqE1 TRP 66 HH2 0.01 -0.00 -0.22 -0.04 7.19 6.93 3sgqE1 TRP 67 H 0.65 0.79 0.39 -0.55 7.97 9.26 3sgqE1 TRP 67 HA 0.18 0.10 1.12 -0.75 4.62 5.27 3sgqE1 TRP 67 HB2 0.13 0.13 0.05 -0.04 3.23 3.50 3sgqE1 TRP 67 HB3 0.07 -0.22 0.01 -0.04 3.23 3.06 3sgqE1 TRP 67 HD1 0.04 -0.17 -0.81 -0.04 7.22 6.25 3sgqE1 TRP 67 HE1 0.02 0.05 -0.19 -0.04 10.20 10.03 3sgqE1 TRP 67 HE3 -0.00 0.24 -0.16 -0.04 7.59 7.63 3sgqE1 TRP 67 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 3sgqE1 TRP 67 HZ3 -0.17 -0.08 -0.21 -0.04 7.13 6.63 3sgqE1 TRP 67 HH2 -0.08 -0.03 -0.04 -0.04 7.19 7.00 3sgqE1 ALA 68 H 0.33 0.72 0.30 -0.55 8.40 9.20 3sgqE1 ALA 68 HA 0.27 0.19 0.49 -0.75 4.34 4.54 3sgqE1 ALA 68 HB3 0.16 -0.00 0.09 -0.04 1.41 1.62 3sgqE1 ASN 78 H 0.22 0.08 -0.13 -0.55 8.53 8.15 3sgqE1 ASN 78 HA 0.03 0.30 0.85 -0.75 4.76 5.19 3sgqE1 ASN 78 HB2 -0.08 -0.04 0.08 -0.04 2.88 2.80 3sgqE1 ASN 78 HB3 0.04 0.17 -0.16 -0.04 2.79 2.80 3sgqE1 ASN 78 HD21 -0.04 0.01 -0.10 -0.04 7.03 6.86 3sgqE1 ASN 78 HD22 -0.05 0.13 -0.05 -0.04 7.74 7.73 3sgqE1 SER 79 H -0.42 0.20 0.12 -0.55 8.46 7.82 3sgqE1 SER 79 HA -1.07 0.15 0.28 -0.75 4.49 3.09 3sgqE1 SER 79 HB2 -0.21 0.07 -0.05 -0.04 3.95 3.72 3sgqE1 SER 79 HB3 -0.29 0.05 0.07 -0.04 3.93 3.72 3sgqE1 ALA 80 H -0.23 -0.01 -0.22 -0.55 8.40 7.39 3sgqE1 ALA 80 HA -0.19 0.15 0.38 -0.75 4.34 3.92 3sgqE1 ALA 80 HB3 -0.11 -0.01 -0.01 -0.04 1.41 1.24 3sgqE1 ARG 81 H -0.30 0.30 -0.43 -0.55 8.46 7.47 3sgqE1 ARG 81 HA -0.78 0.00 0.19 -0.75 4.34 3.00 3sgqE1 ARG 81 HB2 -0.62 0.26 -0.25 -0.04 1.90 1.25 3sgqE1 ARG 81 HB3 -1.28 -0.05 0.22 -0.04 1.80 0.65 3sgqE1 ARG 81 HG2 -1.01 0.01 -0.11 -0.04 1.67 0.52 3sgqE1 ARG 81 HG3 -2.70 -0.07 -0.10 -0.04 1.67 -1.25 3sgqE1 ARG 81 HD2 -0.45 0.03 -0.10 -0.04 3.22 2.65 3sgqE1 ARG 81 HD3 -0.46 0.27 -0.25 -0.04 3.22 2.74 3sgqE1 THR 82 H -0.05 -0.09 -0.18 -0.55 8.28 7.41 3sgqE1 THR 82 HA 0.04 0.36 1.05 -0.75 4.39 5.09 3sgqE1 THR 82 HB 0.01 0.04 0.04 -0.04 4.32 4.37 3sgqE1 THR 82 HG23 -0.08 -0.02 -0.37 -0.04 1.22 0.71 3sgqE1 THR 83 H 0.23 -0.04 -0.01 -0.55 8.28 7.91 3sgqE1 THR 83 HA 0.17 0.22 0.89 -0.75 4.39 4.91 3sgqE1 THR 83 HB 0.17 -0.17 0.15 -0.04 4.32 4.43 3sgqE1 THR 83 HG23 0.12 0.04 -0.12 -0.04 1.22 1.23 3sgqE1 VAL 84 H 0.17 0.22 0.06 -0.55 8.24 8.15 3sgqE1 VAL 84 HA -0.22 0.10 0.47 -0.75 4.13 3.73 3sgqE1 VAL 84 HB 0.05 -0.01 0.07 -0.04 2.12 2.18 3sgqE1 VAL 84 HG13 -0.16 0.01 -0.20 -0.04 0.97 0.58 3sgqE1 VAL 84 HG23 0.12 0.02 -0.09 -0.04 0.95 0.97 3sgqE1 LEU 85 H -0.05 0.90 0.52 -0.55 8.37 9.20 3sgqE1 LEU 85 HA 0.21 0.20 1.03 -0.75 4.35 5.04 3sgqE1 LEU 85 HB2 0.27 -0.00 -0.06 -0.04 1.64 1.81 3sgqE1 LEU 85 HB3 0.29 0.02 -0.10 -0.04 1.64 1.80 3sgqE1 LEU 85 HG 0.23 -0.15 -0.21 -0.04 1.64 1.47 3sgqE1 LEU 85 HD13 0.11 0.01 -0.25 -0.04 0.93 0.77 3sgqE1 LEU 85 HD23 0.24 0.03 -0.09 -0.04 0.89 1.04 3sgqE1 GLY 86 H -0.01 0.38 0.33 -0.55 8.43 8.58 3sgqE1 GLY 86 HA2 -0.03 -0.03 0.40 -0.51 4.01 3.84 3sgqE1 GLY 86 HA3 -0.08 0.38 0.55 -0.51 4.01 4.35 3sgqE1 THR 87 H -0.07 0.55 0.28 -0.55 8.28 8.49 3sgqE1 THR 87 HA 0.03 0.26 1.05 -0.75 4.39 4.99 3sgqE1 THR 87 HB -0.03 0.08 0.05 -0.04 4.32 4.37 3sgqE1 THR 87 HG23 -0.09 -0.04 -0.20 -0.04 1.22 0.84 3sgqE1 THR 88 H 0.12 0.66 0.27 -0.55 8.28 8.78 3sgqE1 THR 88 HA 0.01 -0.04 0.48 -0.75 4.39 4.09 3sgqE1 THR 88 HB 0.08 0.03 0.18 -0.04 4.32 4.56 3sgqE1 THR 88 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 3sgqE1 SER 89 H -0.09 0.61 0.57 -0.55 8.46 9.01 3sgqE1 SER 89 HA -0.02 0.18 0.91 -0.75 4.49 4.81 3sgqE1 SER 89 HB2 -0.10 -0.01 -0.05 -0.04 3.95 3.75 3sgqE1 SER 89 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.86 3sgqE1 GLY 90 H -0.09 0.23 0.34 -0.55 8.43 8.36 3sgqE1 GLY 90 HA2 0.03 0.15 0.56 -0.51 4.01 4.24 3sgqE1 GLY 90 HA3 -0.10 0.06 0.26 -0.51 4.01 3.72 3sgqE1 SER 91 H 0.12 0.32 0.10 -0.55 8.46 8.45 3sgqE1 SER 91 HA 0.12 0.02 0.81 -0.75 4.49 4.68 3sgqE1 SER 91 HB2 0.08 0.09 -0.24 -0.04 3.95 3.84 3sgqE1 SER 91 HB3 0.08 0.00 -0.10 -0.04 3.93 3.87 3sgqE1 SER 93 H 0.00 0.79 0.30 -0.55 8.46 9.01 3sgqE1 SER 93 HA -0.03 0.20 0.93 -0.75 4.49 4.84 3sgqE1 SER 93 HB2 -0.16 0.04 -0.05 -0.04 3.95 3.73 3sgqE1 SER 93 HB3 -1.01 -0.08 0.19 -0.04 3.93 2.99 3sgqE1 PHE 94 H 0.08 0.34 0.04 -0.55 8.34 8.25 3sgqE1 PHE 94 HA -0.02 0.30 0.40 -0.75 4.62 4.55 3sgqE1 PHE 94 HB2 0.01 -0.12 -0.11 -0.04 3.15 2.88 3sgqE1 PHE 94 HB3 0.03 0.05 -0.31 -0.04 3.06 2.79 3sgqE1 PHE 94 HD2 0.08 0.04 -0.09 -0.04 7.28 7.26 3sgqE1 PHE 94 HE2 0.09 0.01 -0.09 -0.04 7.38 7.36 3sgqE1 PHE 94 HZ -0.07 0.03 -0.06 -0.04 7.32 7.18 3sgqE1 PRO 99 HA -1.21 0.11 0.20 -0.51 4.44 3.03 3sgqE1 PRO 99 HB2 -0.36 0.07 0.18 -0.04 2.28 2.13 3sgqE1 PRO 99 HB3 -0.80 -0.05 0.03 -0.04 2.02 1.17 3sgqE1 PRO 99 HG2 -0.17 0.04 0.03 -0.04 2.03 1.89 3sgqE1 PRO 99 HG3 -0.21 0.10 0.09 -0.04 2.03 1.96 3sgqE1 PRO 99 HD2 -0.11 0.12 0.26 -0.04 3.68 3.90 3sgqE1 PRO 99 HD3 -0.22 0.10 0.20 -0.04 3.65 3.69 3sgqE1 ASN 100 H -0.21 0.67 0.21 -0.55 8.53 8.66 3sgqE1 ASN 100 HA 0.14 0.03 0.51 -0.75 4.76 4.69 3sgqE1 ASN 100 HB2 0.00 0.04 0.24 -0.04 2.88 3.13 3sgqE1 ASN 100 HB3 0.11 -0.05 0.08 -0.04 2.79 2.89 3sgqE1 ASN 100 HD21 -0.01 -0.00 -0.10 -0.04 7.03 6.87 3sgqE1 ASN 100 HD22 -0.01 0.03 -0.10 -0.04 7.74 7.62 3sgqE1 ASN 101 H -0.05 0.49 -0.00 -0.55 8.53 8.41 3sgqE1 ASN 101 HA 0.06 0.25 1.00 -0.75 4.76 5.32 3sgqE1 ASN 101 HB2 -0.37 0.06 -0.03 -0.04 2.88 2.50 3sgqE1 ASN 101 HB3 -0.18 -0.14 0.12 -0.04 2.79 2.55 3sgqE1 ASN 101 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 3sgqE1 ASN 101 HD22 -0.14 0.01 -0.01 -0.04 7.74 7.55 3sgqE1 ASP 102 H 0.10 0.13 -0.01 -0.55 8.40 8.07 3sgqE1 ASP 102 HA 0.27 0.24 0.81 -0.75 4.63 5.19 3sgqE1 ASP 102 HB2 0.34 0.06 -0.22 -0.04 2.71 2.85 3sgqE1 ASP 102 HB3 0.23 -0.01 0.16 -0.04 2.70 3.03 3sgqE1 TYR 103 H -0.26 0.66 0.28 -0.55 8.29 8.42 3sgqE1 TYR 103 HA 0.08 0.19 0.73 -0.75 4.56 4.80 3sgqE1 TYR 103 HB2 0.13 0.08 0.13 -0.04 3.06 3.36 3sgqE1 TYR 103 HB3 0.10 0.03 0.04 -0.04 2.98 3.11 3sgqE1 TYR 103 HD2 0.13 -0.01 -0.26 -0.04 7.15 6.98 3sgqE1 TYR 103 HE2 -0.18 0.03 -0.11 -0.04 6.85 6.55 3sgqE1 GLY 104 H 0.21 0.57 0.20 -0.55 8.43 8.87 3sgqE1 GLY 104 HA2 0.20 0.12 0.47 -0.51 4.01 4.28 3sgqE1 GLY 104 HA3 0.06 0.02 0.16 -0.51 4.01 3.74 3sgqE1 ILE 105 H -0.12 0.52 0.26 -0.55 8.25 8.36 3sgqE1 ILE 105 HA -0.21 0.32 1.04 -0.75 4.18 4.58 3sgqE1 ILE 105 HB -0.35 -0.01 -0.41 -0.04 1.89 1.08 3sgqE1 ILE 105 HG12 -0.38 -0.01 -0.34 -0.04 1.49 0.71 3sgqE1 ILE 105 HG13 -0.22 0.09 -0.16 -0.04 1.21 0.87 3sgqE1 ILE 105 HG23 -0.93 -0.03 -0.14 -0.04 0.93 -0.21 3sgqE1 ILE 105 HD13 -0.68 0.00 -0.25 -0.04 0.88 -0.08 3sgqE1 VAL 106 H -0.58 0.64 0.29 -0.55 8.24 8.03 3sgqE1 VAL 106 HA -0.28 0.13 0.76 -0.75 4.13 3.99 3sgqE1 VAL 106 HB -2.20 -0.03 -0.06 -0.04 2.12 -0.22 3sgqE1 VAL 106 HG13 -0.41 0.00 -0.59 -0.04 0.97 -0.07 3sgqE1 VAL 106 HG23 -0.95 -0.01 -0.34 -0.04 0.95 -0.39 3sgqE1 ARG 107 H -0.13 0.72 0.22 -0.55 8.46 8.72 3sgqE1 ARG 107 HA -0.29 0.14 0.79 -0.75 4.34 4.23 3sgqE1 ARG 107 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 3sgqE1 ARG 107 HB3 -0.09 -0.03 0.18 -0.04 1.80 1.83 3sgqE1 ARG 107 HG2 -0.16 0.19 -0.15 -0.04 1.67 1.50 3sgqE1 ARG 107 HG3 -0.56 0.07 0.10 -0.04 1.67 1.24 3sgqE1 ARG 107 HD2 -0.11 0.00 -0.00 -0.04 3.22 3.07 3sgqE1 ARG 107 HD3 -0.20 -0.03 0.00 -0.04 3.22 2.96 3sgqE1 TYR 108 H -0.06 0.48 0.33 -0.55 8.29 8.49 3sgqE1 TYR 108 HA 0.01 0.12 0.60 -0.75 4.56 4.53 3sgqE1 TYR 108 HB2 0.01 0.09 0.14 -0.04 3.06 3.26 3sgqE1 TYR 108 HB3 0.01 0.07 -0.02 -0.04 2.98 3.01 3sgqE1 TYR 108 HD2 0.14 0.03 -0.18 -0.04 7.15 7.09 3sgqE1 TYR 108 HE2 0.23 0.05 -0.19 -0.04 6.85 6.90 3sgqE1 THR 109 H 0.12 0.50 0.46 -0.55 8.28 8.80 3sgqE1 THR 109 HA 0.03 0.23 0.90 -0.75 4.39 4.79 3sgqE1 THR 109 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 3sgqE1 THR 109 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 3sgqE1 ASN 110 H 0.17 0.23 0.19 -0.55 8.53 8.57 3sgqE1 ASN 110 HA 0.04 0.01 0.76 -0.75 4.76 4.82 3sgqE1 ASN 110 HB2 0.09 0.15 0.09 -0.04 2.88 3.17 3sgqE1 ASN 110 HB3 0.16 0.06 0.28 -0.04 2.79 3.25 3sgqE1 ASN 110 HD21 0.06 -0.10 0.04 -0.04 7.03 6.99 3sgqE1 ASN 110 HD22 0.10 0.41 0.12 -0.04 7.74 8.33 3sgqE1 THR 111 H 0.01 0.10 0.18 -0.55 8.28 8.03 3sgqE1 THR 111 HA -0.03 0.20 0.42 -0.75 4.39 4.22 3sgqE1 THR 111 HB -0.02 0.03 0.00 -0.04 4.32 4.29 3sgqE1 THR 111 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 3sgqE1 THR 112 H -0.01 -0.04 0.02 -0.55 8.28 7.71 3sgqE1 THR 112 HA -0.04 0.15 0.55 -0.75 4.39 4.30 3sgqE1 THR 112 HB -0.01 0.02 0.00 -0.04 4.32 4.29 3sgqE1 THR 112 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 3sgqE1 ILE 113 H -0.01 -0.05 -0.18 -0.55 8.25 7.46 3sgqE1 ILE 113 HA -0.02 0.02 0.37 -0.75 4.18 3.80 3sgqE1 ILE 113 HB 0.04 -0.13 0.08 -0.04 1.89 1.84 3sgqE1 ILE 113 HG12 0.00 0.31 -0.07 -0.04 1.49 1.69 3sgqE1 ILE 113 HG13 0.01 -0.03 0.10 -0.04 1.21 1.25 3sgqE1 ILE 113 HG23 -0.03 0.03 -0.12 -0.04 0.93 0.77 3sgqE1 ILE 113 HD13 0.09 -0.05 -0.01 -0.04 0.88 0.87 3sgqE1 PRO 114 HA -0.11 0.06 0.56 -0.51 4.44 4.44 3sgqE1 PRO 114 HB2 -0.04 -0.01 0.01 -0.04 2.28 2.20 3sgqE1 PRO 114 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.03 3sgqE1 PRO 114 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 3sgqE1 PRO 114 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.05 3sgqE1 PRO 114 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 3sgqE1 PRO 114 HD3 -0.02 0.04 0.23 -0.04 3.65 3.86 3sgqE1 LYS 115 H -0.16 0.10 0.08 -0.55 8.42 7.89 3sgqE1 LYS 115 HA -0.09 0.36 0.93 -0.75 4.32 4.77 3sgqE1 LYS 115 HB2 -0.35 -0.06 0.14 -0.04 1.87 1.56 3sgqE1 LYS 115 HB3 -0.12 -0.04 0.03 -0.04 1.79 1.62 3sgqE1 LYS 115 HG2 -0.86 -0.02 -0.14 -0.04 1.46 0.40 3sgqE1 LYS 115 HG3 -0.43 0.18 -0.47 -0.04 1.46 0.71 3sgqE1 LYS 115 HD2 -0.80 -0.06 -0.01 -0.04 1.69 0.78 3sgqE1 LYS 115 HD3 -1.45 -0.09 -0.06 -0.04 1.68 0.04 3sgqE1 LYS 115 HE2 -0.39 -0.07 -0.02 -0.04 2.99 2.48 3sgqE1 LYS 115 HE3 -0.63 -0.06 -0.02 -0.04 2.99 2.25 3sgqE1 ASP 116 H -0.02 0.47 -0.01 -0.55 8.40 8.29 3sgqE1 ASP 116 HA 0.02 0.04 0.48 -0.75 4.63 4.42 3sgqE1 ASP 116 HB2 -0.03 -0.03 0.02 -0.04 2.71 2.62 3sgqE1 ASP 116 HB3 -0.03 -0.02 -0.06 -0.04 2.70 2.54 3sgqE1 GLY 117 H -0.05 0.18 0.13 -0.55 8.43 8.14 3sgqE1 GLY 117 HA2 -0.40 0.10 0.69 -0.51 4.01 3.89 3sgqE1 GLY 117 HA3 -0.41 -0.05 0.48 -0.51 4.01 3.51 3sgqE1 THR 118 H -0.08 0.48 -0.56 -0.55 8.28 7.58 3sgqE1 THR 118 HA -0.09 0.28 1.06 -0.75 4.39 4.89 3sgqE1 THR 118 HB -0.08 -0.01 -0.40 -0.04 4.32 3.78 3sgqE1 THR 118 HG23 -0.05 -0.04 -0.36 -0.04 1.22 0.73 3sgqE1 VAL 119 H -0.16 0.51 -0.06 -0.55 8.24 7.98 3sgqE1 VAL 119 HA -0.17 0.12 0.88 -0.75 4.13 4.21 3sgqE1 VAL 119 HB -0.55 0.05 0.09 -0.04 2.12 1.68 3sgqE1 VAL 119 HG13 -0.26 0.00 -0.16 -0.04 0.97 0.50 3sgqE1 VAL 119 HG23 -0.26 -0.00 -0.15 -0.04 0.95 0.50 3sgqE1 GLY 120 H -0.08 0.21 0.02 -0.55 8.43 8.03 3sgqE1 GLY 120 HA2 -0.04 0.04 0.27 -0.51 4.01 3.77 3sgqE1 GLY 120 HA3 -0.04 0.04 0.47 -0.51 4.01 3.97 3sgqE1 GLY 121 H -0.03 0.11 0.11 -0.55 8.43 8.07 3sgqE1 GLY 121 HA2 -0.04 0.28 0.74 -0.51 4.01 4.48 3sgqE1 GLY 121 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.76 3sgqE1 GLN 122 H -0.09 0.44 -0.34 -0.55 8.47 7.93 3sgqE1 GLN 122 HA -0.04 -0.00 0.53 -0.75 4.36 4.09 3sgqE1 GLN 122 HB2 -0.02 -0.07 0.05 -0.04 2.15 2.07 3sgqE1 GLN 122 HB3 -0.23 0.18 0.14 -0.04 2.02 2.07 3sgqE1 GLN 122 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.24 3sgqE1 GLN 122 HG3 -0.23 0.08 -0.28 -0.04 2.39 1.92 3sgqE1 GLN 122 HE21 0.02 -0.16 -0.06 -0.04 6.97 6.73 3sgqE1 GLN 122 HE22 -0.01 0.41 -0.02 -0.04 7.69 8.03 3sgqE1 ASP 123 H -0.04 0.08 0.19 -0.55 8.40 8.09 3sgqE1 ASP 123 HA -0.06 0.15 0.56 -0.75 4.63 4.53 3sgqE1 ASP 123 HB2 -0.03 0.03 0.08 -0.04 2.71 2.75 3sgqE1 ASP 123 HB3 -0.02 -0.07 0.12 -0.04 2.70 2.69 3sgqE1 ILE 124 H -0.06 0.48 0.34 -0.55 8.25 8.46 3sgqE1 ILE 124 HA -0.03 0.14 0.91 -0.75 4.18 4.45 3sgqE1 ILE 124 HB -0.05 0.11 0.13 -0.04 1.89 2.04 3sgqE1 ILE 124 HG12 -0.08 0.07 -0.23 -0.04 1.49 1.22 3sgqE1 ILE 124 HG13 0.19 -0.06 -0.16 -0.04 1.21 1.13 3sgqE1 ILE 124 HG23 -0.09 -0.03 -0.21 -0.04 0.93 0.56 3sgqE1 ILE 124 HD13 -0.09 0.02 -0.31 -0.04 0.88 0.46 3sgqE1 THR 125 H -0.02 0.67 0.38 -0.55 8.28 8.76 3sgqE1 THR 125 HA -0.02 0.27 1.14 -0.75 4.39 5.02 3sgqE1 THR 125 HB -0.00 0.00 0.13 -0.04 4.32 4.41 3sgqE1 THR 125 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 3sgqE1 SER 126 H -0.05 0.32 0.36 -0.55 8.46 8.55 3sgqE1 SER 126 HA -0.05 0.13 0.51 -0.75 4.49 4.33 3sgqE1 SER 126 HB2 -0.03 0.04 0.23 -0.04 3.95 4.15 3sgqE1 SER 126 HB3 -0.02 0.14 -0.03 -0.04 3.93 3.97 3sgqE1 ALA 127 H -0.06 0.24 0.26 -0.55 8.40 8.29 3sgqE1 ALA 127 HA -0.12 0.26 1.06 -0.75 4.34 4.78 3sgqE1 ALA 127 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.30 3sgqE1 ALA 128 H -0.05 0.67 0.33 -0.55 8.40 8.81 3sgqE1 ALA 128 HA -0.03 0.08 0.67 -0.75 4.34 4.32 3sgqE1 ALA 128 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.26 3sgqE1 ASN 129 H -0.01 0.16 0.16 -0.55 8.53 8.29 3sgqE1 ASN 129 HA -0.00 0.05 0.79 -0.75 4.76 4.85 3sgqE1 ASN 129 HB2 -0.00 0.01 0.09 -0.04 2.88 2.94 3sgqE1 ASN 129 HB3 0.01 0.11 0.02 -0.04 2.79 2.88 3sgqE1 ASN 129 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 3sgqE1 ASN 129 HD22 -0.01 0.02 0.05 -0.04 7.74 7.77 3sgqE1 ALA 130 H 0.01 0.06 0.21 -0.55 8.40 8.14 3sgqE1 ALA 130 HA -0.01 0.13 0.41 -0.75 4.34 4.12 3sgqE1 ALA 130 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3sgqE1 THR 131 H -0.01 0.24 0.17 -0.55 8.28 8.13 3sgqE1 THR 131 HA 0.01 0.11 0.70 -0.75 4.39 4.46 3sgqE1 THR 131 HB 0.00 0.04 0.03 -0.04 4.32 4.35 3sgqE1 THR 131 HG23 -0.00 0.03 -0.24 -0.04 1.22 0.98 3sgqE1 VAL 132 H 0.01 0.13 0.05 -0.55 8.24 7.87 3sgqE1 VAL 132 HA 0.00 0.06 0.34 -0.75 4.13 3.78 3sgqE1 VAL 132 HB 0.00 0.01 0.10 -0.04 2.12 2.19 3sgqE1 VAL 132 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 3sgqE1 VAL 132 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 3sgqE1 GLY 133 H -0.01 0.65 0.34 -0.55 8.43 8.86 3sgqE1 GLY 133 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3sgqE1 GLY 133 HA3 -0.01 0.06 0.40 -0.51 4.01 3.95 3sgqE1 MET 134 H -0.02 0.36 -0.06 -0.55 8.47 8.20 3sgqE1 MET 134 HA -0.02 0.06 0.42 -0.75 4.52 4.23 3sgqE1 MET 134 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 3sgqE1 MET 134 HB3 -0.03 -0.09 0.17 -0.04 2.03 2.04 3sgqE1 MET 134 HG2 -0.04 0.18 -0.32 -0.04 2.63 2.41 3sgqE1 MET 134 HG3 -0.02 -0.00 0.03 -0.04 2.56 2.52 3sgqE1 MET 134 HE3 -0.01 0.03 -0.02 -0.04 2.10 2.06 3sgqE1 ALA 135 H -0.03 0.10 0.23 -0.55 8.40 8.16 3sgqE1 ALA 135 HA -0.05 0.19 0.78 -0.75 4.34 4.51 3sgqE1 ALA 135 HB3 -0.04 -0.00 0.16 -0.04 1.41 1.49 3sgqE1 VAL 136 H -0.09 0.71 0.42 -0.55 8.24 8.74 3sgqE1 VAL 136 HA -0.17 0.26 0.95 -0.75 4.13 4.43 3sgqE1 VAL 136 HB -0.23 0.02 0.04 -0.04 2.12 1.91 3sgqE1 VAL 136 HG13 -0.11 -0.01 -0.35 -0.04 0.97 0.46 3sgqE1 VAL 136 HG23 -0.16 -0.02 -0.35 -0.04 0.95 0.38 3sgqE1 THR 137 H -0.39 0.68 0.38 -0.55 8.28 8.40 3sgqE1 THR 137 HA -0.18 0.20 0.95 -0.75 4.39 4.61 3sgqE1 THR 137 HB -1.35 -0.05 -0.02 -0.04 4.32 2.85 3sgqE1 THR 137 HG23 -0.14 0.01 -0.18 -0.04 1.22 0.86 3sgqE1 ARG 138 H -0.03 0.85 0.39 -0.55 8.46 9.11 3sgqE1 ARG 138 HA 0.02 0.34 1.14 -0.75 4.34 5.10 3sgqE1 ARG 138 HB2 0.14 -0.09 -0.11 -0.04 1.90 1.81 3sgqE1 ARG 138 HB3 0.14 0.00 0.03 -0.04 1.80 1.93 3sgqE1 ARG 138 HG2 0.14 0.02 -0.44 -0.04 1.67 1.35 3sgqE1 ARG 138 HG3 0.25 0.11 -0.17 -0.04 1.67 1.82 3sgqE1 ARG 138 HD2 0.15 -0.05 -0.20 -0.04 3.22 3.08 3sgqE1 ARG 138 HD3 0.36 -0.06 -0.23 -0.04 3.22 3.25 3sgqE1 ARG 139 H 0.11 0.54 0.19 -0.55 8.46 8.74 3sgqE1 ARG 139 HA 0.08 0.34 0.74 -0.75 4.34 4.75 3sgqE1 ARG 139 HB2 0.13 -0.04 -0.19 -0.04 1.90 1.76 3sgqE1 ARG 139 HB3 0.07 0.02 -0.02 -0.04 1.80 1.83 3sgqE1 ARG 139 HG2 0.00 0.03 -0.22 -0.04 1.67 1.44 3sgqE1 ARG 139 HG3 0.03 -0.07 -0.16 -0.04 1.67 1.43 3sgqE1 ARG 139 HD2 0.02 -0.03 -0.20 -0.04 3.22 2.97 3sgqE1 ARG 139 HD3 -0.04 0.24 -0.08 -0.04 3.22 3.30 3sgqE1 GLY 140 H 0.06 0.44 0.27 -0.55 8.43 8.65 3sgqE1 GLY 140 HA2 -0.00 0.28 0.99 -0.51 4.01 4.77 3sgqE1 GLY 140 HA3 0.03 -0.10 0.35 -0.51 4.01 3.78 3sgqE1 SER 141 H -0.02 0.25 0.07 -0.55 8.46 8.22 3sgqE1 SER 141 HA -0.01 0.16 0.52 -0.75 4.49 4.41 3sgqE1 SER 141 HB2 -0.04 -0.09 0.12 -0.04 3.95 3.90 3sgqE1 SER 141 HB3 -0.06 0.11 -0.09 -0.04 3.93 3.85 3sgqE1 THR 142 H 0.01 -0.06 -0.40 -0.55 8.28 7.28 3sgqE1 THR 142 HA 0.02 0.27 0.88 -0.75 4.39 4.80 3sgqE1 THR 142 HB 0.01 -0.16 -0.12 -0.04 4.32 4.01 3sgqE1 THR 142 HG23 0.01 -0.00 -0.21 -0.04 1.22 0.98 3sgqE1 THR 143 H 0.05 -0.04 -0.12 -0.55 8.28 7.62 3sgqE1 THR 143 HA 0.09 0.26 0.75 -0.75 4.39 4.73 3sgqE1 THR 143 HB 0.14 0.04 -0.06 -0.04 4.32 4.40 3sgqE1 THR 143 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.93 3sgqE1 GLY 156 H 0.06 0.24 -0.07 -0.55 8.43 8.12 3sgqE1 GLY 156 HA2 0.03 0.11 0.34 -0.51 4.01 3.98 3sgqE1 GLY 156 HA3 0.03 0.11 0.55 -0.51 4.01 4.19 3sgqE1 THR 157 H -0.06 0.14 0.20 -0.55 8.28 8.01 3sgqE1 THR 157 HA 0.05 0.42 1.00 -0.75 4.39 5.11 3sgqE1 THR 157 HB -0.07 -0.03 0.23 -0.04 4.32 4.40 3sgqE1 THR 157 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.95 3sgqE1 HIS 158 H 0.12 0.65 0.41 -0.55 8.41 9.04 3sgqE1 HIS 158 HA -0.00 0.21 1.02 -0.75 4.63 5.11 3sgqE1 HIS 158 HB2 0.02 0.01 -0.04 -0.04 3.26 3.22 3sgqE1 HIS 158 HB3 0.01 -0.01 0.04 -0.04 3.20 3.20 3sgqE1 HIS 158 HD2 0.02 -0.00 -0.62 -0.04 6.97 6.32 3sgqE1 HIS 158 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 3sgqE1 SER 159 H 0.06 0.18 0.22 -0.55 8.46 8.36 3sgqE1 SER 159 HA -0.04 0.24 1.28 -0.75 4.49 5.21 3sgqE1 SER 159 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.90 3sgqE1 SER 159 HB3 -0.05 0.07 0.18 -0.04 3.93 4.08 3sgqE1 GLY 160 H -0.05 0.68 0.40 -0.55 8.43 8.91 3sgqE1 GLY 160 HA2 -0.01 0.08 0.45 -0.51 4.01 4.02 3sgqE1 GLY 160 HA3 -0.01 0.02 0.30 -0.51 4.01 3.81 3sgqE1 SER 161 H -0.02 0.13 0.17 -0.55 8.46 8.19 3sgqE1 SER 161 HA -0.04 0.38 1.09 -0.75 4.49 5.17 3sgqE1 SER 161 HB2 -0.02 -0.07 -0.05 -0.04 3.95 3.77 3sgqE1 SER 161 HB3 -0.02 0.08 -0.14 -0.04 3.93 3.80 3sgqE1 VAL 162 H -0.03 0.60 0.21 -0.55 8.24 8.46 3sgqE1 VAL 162 HA -0.01 0.14 0.67 -0.75 4.13 4.18 3sgqE1 VAL 162 HB -0.01 -0.05 0.30 -0.04 2.12 2.32 3sgqE1 VAL 162 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 3sgqE1 VAL 162 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.86 3sgqE1 THR 163 H -0.01 0.50 0.31 -0.55 8.28 8.52 3sgqE1 THR 163 HA -0.01 0.14 0.88 -0.75 4.39 4.64 3sgqE1 THR 163 HB -0.01 0.01 0.01 -0.04 4.32 4.29 3sgqE1 THR 163 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.04 3sgqE1 ALA 164 H 0.01 0.40 0.23 -0.55 8.40 8.49 3sgqE1 ALA 164 HA 0.02 0.11 0.45 -0.75 4.34 4.17 3sgqE1 ALA 164 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 3sgqE1 LEU 165 H 0.04 0.22 0.15 -0.55 8.37 8.23 3sgqE1 LEU 165 HA 0.08 0.17 0.96 -0.75 4.35 4.81 3sgqE1 LEU 165 HB2 0.04 0.04 -0.01 -0.04 1.64 1.67 3sgqE1 LEU 165 HB3 0.05 -0.03 0.09 -0.04 1.64 1.71 3sgqE1 LEU 165 HG 0.03 -0.14 -0.41 -0.04 1.64 1.08 3sgqE1 LEU 165 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 3sgqE1 LEU 165 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 3sgqE1 ASN 166 H 0.08 0.15 -0.02 -0.55 8.53 8.19 3sgqE1 ASN 166 HA 0.08 -0.08 0.27 -0.75 4.76 4.28 3sgqE1 ASN 166 HB2 0.05 -0.02 -0.28 -0.04 2.88 2.58 3sgqE1 ASN 166 HB3 0.05 0.02 0.26 -0.04 2.79 3.08 3sgqE1 ASN 166 HD21 0.04 0.04 0.06 -0.04 7.03 7.14 3sgqE1 ASN 166 HD22 0.05 -0.06 0.02 -0.04 7.74 7.71 3sgqE1 ALA 167 H 0.13 0.67 -0.21 -0.55 8.40 8.44 3sgqE1 ALA 167 HA 0.08 0.15 0.56 -0.75 4.34 4.38 3sgqE1 ALA 167 HB3 0.23 0.00 -0.14 -0.04 1.41 1.46 3sgqE1 THR 168 H -0.01 0.20 0.20 -0.55 8.28 8.12 3sgqE1 THR 168 HA -0.13 0.21 0.96 -0.75 4.39 4.68 3sgqE1 THR 168 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 3sgqE1 THR 168 HG23 -0.21 0.00 -0.17 -0.04 1.22 0.80 3sgqE1 VAL 169 H -0.42 0.75 0.25 -0.55 8.24 8.28 3sgqE1 VAL 169 HA -0.53 0.20 0.93 -0.75 4.13 3.98 3sgqE1 VAL 169 HB -0.65 -0.06 0.05 -0.04 2.12 1.43 3sgqE1 VAL 169 HG13 -1.03 0.01 -0.23 -0.04 0.97 -0.33 3sgqE1 VAL 169 HG23 -1.03 0.01 -0.41 -0.04 0.95 -0.52 3sgqE1 ASN 170 H -0.35 0.23 0.06 -0.55 8.53 7.93 3sgqE1 ASN 170 HA -0.31 0.20 1.07 -0.75 4.76 4.97 3sgqE1 ASN 170 HB2 -0.18 0.03 -0.03 -0.04 2.88 2.67 3sgqE1 ASN 170 HB3 -0.15 0.04 0.17 -0.04 2.79 2.81 3sgqE1 ASN 170 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.88 3sgqE1 ASN 170 HD22 -0.07 0.06 -0.01 -0.04 7.74 7.68 3sgqE1 TYR 171 H -0.17 0.73 0.27 -0.55 8.29 8.57 3sgqE1 TYR 171 HA -0.06 0.14 0.80 -0.75 4.56 4.69 3sgqE1 TYR 171 HB2 0.02 0.07 0.10 -0.04 3.06 3.21 3sgqE1 TYR 171 HB3 -0.01 -0.01 0.22 -0.04 2.98 3.14 3sgqE1 TYR 171 HD2 0.02 0.05 -0.04 -0.04 7.15 7.14 3sgqE1 TYR 171 HE2 0.04 -0.06 -0.11 -0.04 6.85 6.68 3sgqE1 GLY 172 H -0.03 -0.06 -0.38 -0.55 8.43 7.41 3sgqE1 GLY 172 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.72 3sgqE1 GLY 172 HA3 0.02 0.18 0.33 -0.51 4.01 4.03 3sgqE1 GLY 173 H 0.00 0.16 0.13 -0.55 8.43 8.17 3sgqE1 GLY 173 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 3sgqE1 GLY 173 HA3 0.01 0.15 0.42 -0.51 4.01 4.08 3sgqE1 GLY 174 H -0.02 -0.02 -0.35 -0.55 8.43 7.49 3sgqE1 GLY 174 HA2 -0.03 -0.01 0.22 -0.51 4.01 3.68 3sgqE1 GLY 174 HA3 -0.02 0.18 0.57 -0.51 4.01 4.22 3sgqE1 ASP 175 H -0.02 0.52 -0.53 -0.55 8.40 7.83 3sgqE1 ASP 175 HA -0.20 0.11 0.57 -0.75 4.63 4.36 3sgqE1 ASP 175 HB2 0.07 0.25 0.02 -0.04 2.71 3.01 3sgqE1 ASP 175 HB3 0.06 -0.08 0.04 -0.04 2.70 2.67 3sgqE1 VAL 176 H -0.19 0.39 0.21 -0.55 8.24 8.10 3sgqE1 VAL 176 HA -0.30 0.29 1.50 -0.75 4.13 4.87 3sgqE1 VAL 176 HB -0.27 0.02 0.04 -0.04 2.12 1.87 3sgqE1 VAL 176 HG13 -0.67 0.03 -0.19 -0.04 0.97 0.10 3sgqE1 VAL 176 HG23 -0.14 -0.03 -0.24 -0.04 0.95 0.51 3sgqE1 VAL 177 H -0.44 0.64 0.36 -0.55 8.24 8.24 3sgqE1 VAL 177 HA -0.25 0.16 1.00 -0.75 4.13 4.29 3sgqE1 VAL 177 HB 0.01 0.11 -0.12 -0.04 2.12 2.09 3sgqE1 VAL 177 HG13 0.11 -0.01 -0.30 -0.04 0.97 0.74 3sgqE1 VAL 177 HG23 -0.11 -0.01 -0.12 -0.04 0.95 0.67 3sgqE1 TYR 178 H 0.06 0.69 0.30 -0.55 8.29 8.80 3sgqE1 TYR 178 HA -0.04 0.15 0.95 -0.75 4.56 4.86 3sgqE1 TYR 178 HB2 -0.01 0.07 0.04 -0.04 3.06 3.12 3sgqE1 TYR 178 HB3 -0.01 -0.01 -0.03 -0.04 2.98 2.89 3sgqE1 TYR 178 HD2 -0.04 0.01 0.01 -0.04 7.15 7.09 3sgqE1 TYR 178 HE2 -0.05 0.01 -0.05 -0.04 6.85 6.72 3sgqE1 GLY 179 H 0.14 0.23 -0.05 -0.55 8.43 8.20 3sgqE1 GLY 179 HA2 0.09 -0.05 0.34 -0.51 4.01 3.88 3sgqE1 GLY 179 HA3 0.10 0.10 0.56 -0.51 4.01 4.26 3sgqE1 MET 180 H 0.09 0.48 -0.19 -0.55 8.47 8.30 3sgqE1 MET 180 HA 0.16 0.26 0.80 -0.75 4.52 4.99 3sgqE1 MET 180 HB2 0.16 -0.05 -0.24 -0.04 2.15 1.98 3sgqE1 MET 180 HB3 0.23 0.02 -0.13 -0.04 2.03 2.11 3sgqE1 MET 180 HG2 0.03 -0.01 -0.42 -0.04 2.63 2.19 3sgqE1 MET 180 HG3 -0.04 -0.05 -0.29 -0.04 2.56 2.14 3sgqE1 MET 180 HE3 0.18 -0.02 -0.38 -0.04 2.10 1.84 3sgqE1 ILE 181 H 0.23 0.70 0.33 -0.55 8.25 8.96 3sgqE1 ILE 181 HA 0.13 0.11 0.81 -0.75 4.18 4.49 3sgqE1 ILE 181 HB 0.26 -0.09 0.17 -0.04 1.89 2.19 3sgqE1 ILE 181 HG12 0.09 -0.03 0.03 -0.04 1.49 1.54 3sgqE1 ILE 181 HG13 0.14 0.02 0.06 -0.04 1.21 1.38 3sgqE1 ILE 181 HG23 0.08 0.02 -0.15 -0.04 0.93 0.83 3sgqE1 ILE 181 HD13 0.12 -0.02 -0.14 -0.04 0.88 0.80 3sgqE1 ARG 182 H 0.10 0.50 0.21 -0.55 8.46 8.72 3sgqE1 ARG 182 HA -0.24 0.17 0.78 -0.75 4.34 4.29 3sgqE1 ARG 182 HB2 0.08 0.00 -0.05 -0.04 1.90 1.89 3sgqE1 ARG 182 HB3 -0.02 -0.15 0.07 -0.04 1.80 1.66 3sgqE1 ARG 182 HG2 -0.40 0.13 -0.03 -0.04 1.67 1.33 3sgqE1 ARG 182 HG3 -0.65 -0.00 -0.08 -0.04 1.67 0.89 3sgqE1 ARG 182 HD2 0.01 0.00 -0.11 -0.04 3.22 3.09 3sgqE1 ARG 182 HD3 -0.05 -0.09 -0.20 -0.04 3.22 2.84 3sgqE1 THR 183 H -0.17 0.51 0.33 -0.55 8.28 8.41 3sgqE1 THR 183 HA -0.01 0.03 1.12 -0.75 4.39 4.77 3sgqE1 THR 183 HB 0.03 0.06 0.02 -0.04 4.32 4.39 3sgqE1 THR 183 HG23 0.08 0.01 -0.35 -0.04 1.22 0.92 3sgqE1 ASN 184 H -0.01 0.41 0.23 -0.55 8.53 8.61 3sgqE1 ASN 184 HA -0.04 0.21 0.91 -0.75 4.76 5.08 3sgqE1 ASN 184 HB2 -0.02 0.06 0.25 -0.04 2.88 3.13 3sgqE1 ASN 184 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.81 3sgqE1 ASN 184 HD21 -0.01 -0.02 0.05 -0.04 7.03 7.01 3sgqE1 ASN 184 HD22 -0.01 0.04 0.05 -0.04 7.74 7.77 3sgqE1 VAL 190 H 0.05 -0.00 -0.38 -0.55 8.24 7.36 3sgqE1 VAL 190 HA 0.03 0.19 0.68 -0.75 4.13 4.27 3sgqE1 VAL 190 HB 0.22 -0.06 -0.12 -0.04 2.12 2.12 3sgqE1 VAL 190 HG13 0.13 0.08 -0.30 -0.04 0.97 0.83 3sgqE1 VAL 190 HG23 0.01 -0.01 -0.36 -0.04 0.95 0.55 3sgqE1 CYS 191 H -0.02 0.14 -0.02 -0.55 8.50 8.05 3sgqE1 CYS 191 HA -0.04 0.09 0.09 -0.75 4.58 3.97 3sgqE1 CYS 191 HB2 -0.10 -0.10 -0.63 -0.04 2.97 2.09 3sgqE1 CYS 191 HB3 -0.08 0.04 -0.14 -0.04 2.97 2.76 3sgqE1 ALA 192 H -0.05 0.33 -0.14 -0.55 8.40 7.99 3sgqE1 ALA 192 HA -0.04 0.08 0.27 -0.75 4.34 3.90 3sgqE1 ALA 192 HB3 -0.02 0.02 -0.21 -0.04 1.41 1.17 3sgqE1 GLU 192 H -0.02 0.16 0.04 -0.55 8.60 8.23 3sgqE1 GLU 192 HA -0.02 0.28 0.74 -0.75 4.29 4.53 3sgqE1 GLU 192 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.94 3sgqE1 GLU 192 HB3 -0.01 0.10 0.08 -0.04 1.99 2.12 3sgqE1 GLU 192 HG2 -0.03 0.18 -0.06 -0.04 2.34 2.39 3sgqE1 GLU 192 HG3 -0.06 -0.13 -0.58 -0.04 2.34 1.52 3sgqE1 PRO 192 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 3sgqE1 PRO 192 HB2 -0.00 0.06 0.09 -0.04 2.28 2.38 3sgqE1 PRO 192 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 3sgqE1 PRO 192 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 3sgqE1 PRO 192 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 3sgqE1 PRO 192 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 3sgqE1 PRO 192 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 3sgqE1 GLY 193 H 0.01 0.10 0.18 -0.55 8.43 8.17 3sgqE1 GLY 193 HA2 -0.01 0.26 0.35 -0.51 4.01 4.10 3sgqE1 GLY 193 HA3 -0.01 0.21 0.81 -0.51 4.01 4.51 3sgqE1 ASP 194 H 0.00 0.55 -0.06 -0.55 8.40 8.34 3sgqE1 ASP 194 HA -0.00 -0.05 0.47 -0.75 4.63 4.30 3sgqE1 ASP 194 HB2 0.00 0.11 0.03 -0.04 2.71 2.82 3sgqE1 ASP 194 HB3 0.03 0.04 0.03 -0.04 2.70 2.75 3sgqE1 SER 195 H 0.02 -0.05 -0.25 -0.55 8.46 7.63 3sgqE1 SER 195 HA 0.04 0.08 0.21 -0.75 4.49 4.06 3sgqE1 SER 195 HB2 0.07 -0.02 0.07 -0.04 3.95 4.04 3sgqE1 SER 195 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.86 3sgqE1 GLY 196 H 0.01 0.73 0.35 -0.55 8.43 8.98 3sgqE1 GLY 196 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 3sgqE1 GLY 196 HA3 -0.08 -0.09 0.50 -0.51 4.01 3.83 3sgqE1 GLY 197 H 0.01 0.39 -0.25 -0.55 8.43 8.03 3sgqE1 GLY 197 HA2 -0.10 0.20 0.40 -0.51 4.01 4.00 3sgqE1 GLY 197 HA3 -0.01 0.20 0.45 -0.51 4.01 4.14 3sgqE1 PRO 198 HA -0.27 0.14 0.62 -0.51 4.44 4.42 3sgqE1 PRO 198 HB2 -0.26 -0.05 -0.17 -0.04 2.28 1.75 3sgqE1 PRO 198 HB3 -1.53 0.14 0.08 -0.04 2.02 0.67 3sgqE1 PRO 198 HG2 -0.05 -0.11 0.05 -0.04 2.03 1.88 3sgqE1 PRO 198 HG3 -0.31 0.02 0.04 -0.04 2.03 1.74 3sgqE1 PRO 198 HD2 -0.08 0.39 0.35 -0.04 3.68 4.30 3sgqE1 PRO 198 HD3 -0.24 0.28 0.51 -0.04 3.65 4.16 3sgqE1 LEU 199 H 0.17 0.57 0.32 -0.55 8.37 8.89 3sgqE1 LEU 199 HA -0.09 0.32 0.97 -0.75 4.35 4.80 3sgqE1 LEU 199 HB2 -0.76 -0.00 -0.17 -0.04 1.64 0.66 3sgqE1 LEU 199 HB3 -0.23 -0.19 0.05 -0.04 1.64 1.23 3sgqE1 LEU 199 HG -0.33 0.09 -0.15 -0.04 1.64 1.21 3sgqE1 LEU 199 HD13 -0.86 0.02 -0.31 -0.04 0.93 -0.25 3sgqE1 LEU 199 HD23 -0.63 -0.03 -0.22 -0.04 0.89 -0.03 3sgqE1 TYR 200 H -0.21 0.80 0.34 -0.55 8.29 8.67 3sgqE1 TYR 200 HA 0.06 0.14 0.95 -0.75 4.56 4.95 3sgqE1 TYR 200 HB2 0.09 0.07 -0.05 -0.04 3.06 3.12 3sgqE1 TYR 200 HB3 0.23 -0.06 -0.16 -0.04 2.98 2.96 3sgqE1 TYR 200 HD2 0.01 0.05 -0.24 -0.04 7.15 6.93 3sgqE1 TYR 200 HE2 -0.01 -0.02 -0.17 -0.04 6.85 6.61 3sgqE1 SER 201 H 0.19 0.55 0.05 -0.55 8.46 8.70 3sgqE1 SER 201 HA -0.11 0.08 0.74 -0.75 4.49 4.45 3sgqE1 SER 201 HB2 -0.06 0.06 -0.08 -0.04 3.95 3.82 3sgqE1 SER 201 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.90 3sgqE1 GLY 202 H 0.04 0.17 0.04 -0.55 8.43 8.14 3sgqE1 GLY 202 HA2 0.07 0.06 0.36 -0.51 4.01 3.99 3sgqE1 GLY 202 HA3 0.05 0.10 0.67 -0.51 4.01 4.32 3sgqE1 THR 207 H 0.05 0.16 0.20 -0.55 8.28 8.14 3sgqE1 THR 207 HA 0.04 0.47 0.94 -0.75 4.39 5.09 3sgqE1 THR 207 HB 0.00 -0.06 0.14 -0.04 4.32 4.36 3sgqE1 THR 207 HG23 0.02 0.02 -0.04 -0.04 1.22 1.17 3sgqE1 ARG 208 H 0.09 0.36 -0.37 -0.55 8.46 7.98 3sgqE1 ARG 208 HA -0.01 0.22 1.09 -0.75 4.34 4.89 3sgqE1 ARG 208 HB2 0.02 0.03 0.03 -0.04 1.90 1.94 3sgqE1 ARG 208 HB3 -0.01 0.02 -0.21 -0.04 1.80 1.56 3sgqE1 ARG 208 HG2 -0.00 0.02 -0.16 -0.04 1.67 1.48 3sgqE1 ARG 208 HG3 0.02 -0.16 -0.09 -0.04 1.67 1.39 3sgqE1 ARG 208 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 3sgqE1 ARG 208 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3sgqE1 ALA 209 H -0.10 0.83 0.43 -0.55 8.40 9.01 3sgqE1 ALA 209 HA 0.07 0.09 0.74 -0.75 4.34 4.48 3sgqE1 ALA 209 HB3 -0.82 -0.01 0.11 -0.04 1.41 0.65 3sgqE1 ILE 210 H 0.19 0.52 0.48 -0.55 8.25 8.89 3sgqE1 ILE 210 HA -0.00 0.24 0.96 -0.75 4.18 4.63 3sgqE1 ILE 210 HB 0.00 0.11 -0.15 -0.04 1.89 1.81 3sgqE1 ILE 210 HG12 0.05 0.16 -0.32 -0.04 1.49 1.34 3sgqE1 ILE 210 HG13 -0.02 0.00 -0.33 -0.04 1.21 0.82 3sgqE1 ILE 210 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3sgqE1 ILE 210 HD13 -0.01 0.02 -0.34 -0.04 0.88 0.51 3sgqE1 GLY 211 H 0.25 0.52 0.45 -0.55 8.43 9.10 3sgqE1 GLY 211 HA2 0.19 0.05 0.74 -0.51 4.01 4.48 3sgqE1 GLY 211 HA3 0.17 0.00 0.32 -0.51 4.01 3.99 3sgqE1 LEU 212 H 0.31 0.46 0.29 -0.55 8.37 8.88 3sgqE1 LEU 212 HA 0.22 0.35 0.83 -0.75 4.35 4.99 3sgqE1 LEU 212 HB2 0.21 -0.02 0.08 -0.04 1.64 1.86 3sgqE1 LEU 212 HB3 0.14 0.01 -0.08 -0.04 1.64 1.66 3sgqE1 LEU 212 HG 0.28 -0.13 -0.40 -0.04 1.64 1.35 3sgqE1 LEU 212 HD13 0.20 0.02 -0.04 -0.04 0.93 1.07 3sgqE1 LEU 212 HD23 0.22 0.03 -0.13 -0.04 0.89 0.97 3sgqE1 THR 213 H 0.20 0.67 0.05 -0.55 8.28 8.65 3sgqE1 THR 213 HA -0.29 0.05 0.30 -0.75 4.39 3.70 3sgqE1 THR 213 HB 0.04 -0.22 0.18 -0.04 4.32 4.28 3sgqE1 THR 213 HG23 -0.13 -0.01 -0.36 -0.04 1.22 0.69 3sgqE1 SER 214 H -0.15 0.51 0.42 -0.55 8.46 8.70 3sgqE1 SER 214 HA 0.20 0.09 1.07 -0.75 4.49 5.10 3sgqE1 SER 214 HB2 0.18 -0.01 -0.01 -0.04 3.95 4.08 3sgqE1 SER 214 HB3 0.15 0.14 0.06 -0.04 3.93 4.23 3sgqE1 GLY 215 H 0.04 0.41 0.31 -0.55 8.43 8.65 3sgqE1 GLY 215 HA2 -0.01 0.06 0.31 -0.51 4.01 3.87 3sgqE1 GLY 215 HA3 0.13 0.08 0.39 -0.51 4.01 4.09 3sgqE1 GLY 216 H 0.15 0.31 0.19 -0.55 8.43 8.54 3sgqE1 GLY 216 HA2 0.37 -0.04 0.31 -0.51 4.01 4.14 3sgqE1 GLY 216 HA3 0.14 0.36 0.87 -0.51 4.01 4.87 3sgqE1 SER 217 H 0.05 0.55 0.37 -0.55 8.46 8.89 3sgqE1 SER 217 HA 0.04 0.21 0.80 -0.75 4.49 4.78 3sgqE1 SER 217 HB2 0.03 -0.08 0.19 -0.04 3.95 4.05 3sgqE1 SER 217 HB3 0.07 0.07 -0.09 -0.04 3.93 3.94 3sgqE1 GLY 218 H 0.01 0.10 0.20 -0.55 8.43 8.20 3sgqE1 GLY 218 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 3sgqE1 GLY 218 HA3 -0.01 0.25 0.73 -0.51 4.01 4.47 3sgqE1 ASN 219 H -0.02 0.52 0.14 -0.55 8.53 8.62 3sgqE1 ASN 219 HA -0.04 0.26 0.50 -0.75 4.76 4.73 3sgqE1 ASN 219 HB2 -0.03 -0.08 0.13 -0.04 2.88 2.86 3sgqE1 ASN 219 HB3 -0.02 0.18 -0.13 -0.04 2.79 2.78 3sgqE1 ASN 219 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.00 3sgqE1 ASN 219 HD22 -0.01 0.09 -0.15 -0.04 7.74 7.63 3sgqE1 CYS 220 H -0.07 0.21 0.03 -0.55 8.50 8.13 3sgqE1 CYS 220 HA -0.13 0.12 0.40 -0.75 4.58 4.21 3sgqE1 CYS 220 HB2 -0.14 0.05 -0.01 -0.04 2.97 2.83 3sgqE1 CYS 220 HB3 -0.31 0.09 0.06 -0.04 2.97 2.77 3sgqE1 SER 221 H -0.03 -0.03 -0.20 -0.55 8.46 7.66 3sgqE1 SER 221 HA 0.00 0.23 0.48 -0.75 4.49 4.44 3sgqE1 SER 221 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 3sgqE1 SER 221 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 3sgqE1 SER 222 H -0.01 -0.04 -0.09 -0.55 8.46 7.77 3sgqE1 SER 222 HA -0.00 0.26 0.78 -0.75 4.49 4.77 3sgqE1 SER 222 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.97 3sgqE1 SER 222 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 3sgqE1 GLY 223 H -0.02 0.13 -0.26 -0.55 8.43 7.73 3sgqE1 GLY 223 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.81 3sgqE1 GLY 223 HA3 -0.01 0.23 0.93 -0.51 4.01 4.65 3sgqE1 GLY 224 H -0.02 0.33 0.11 -0.55 8.43 8.30 3sgqE1 GLY 224 HA2 -0.02 0.05 0.46 -0.51 4.01 3.99 3sgqE1 GLY 224 HA3 -0.02 0.10 0.35 -0.51 4.01 3.93 3sgqE1 THR 225 H -0.03 0.44 0.19 -0.55 8.28 8.33 3sgqE1 THR 225 HA -0.10 0.21 0.91 -0.75 4.39 4.66 3sgqE1 THR 225 HB -0.05 -0.09 0.13 -0.04 4.32 4.27 3sgqE1 THR 225 HG23 -0.42 0.02 -0.11 -0.04 1.22 0.66 3sgqE1 THR 226 H -0.10 0.25 0.12 -0.55 8.28 8.00 3sgqE1 THR 226 HA -0.09 0.24 1.17 -0.75 4.39 4.95 3sgqE1 THR 226 HB 0.01 -0.05 -0.13 -0.04 4.32 4.11 3sgqE1 THR 226 HG23 -0.57 0.01 -0.24 -0.04 1.22 0.37 3sgqE1 PHE 227 H 0.13 0.67 0.35 -0.55 8.34 8.93 3sgqE1 PHE 227 HA 0.06 0.40 0.91 -0.75 4.62 5.24 3sgqE1 PHE 227 HB2 -0.02 -0.07 0.05 -0.04 3.15 3.07 3sgqE1 PHE 227 HB3 0.02 -0.01 -0.12 -0.04 3.06 2.90 3sgqE1 PHE 227 HD2 -0.00 0.05 -0.24 -0.04 7.28 7.04 3sgqE1 PHE 227 HE2 -0.02 -0.01 -0.13 -0.04 7.38 7.18 3sgqE1 PHE 227 HZ -0.03 0.02 -0.09 -0.04 7.32 7.18 3sgqE1 PHE 228 H 0.41 0.62 0.32 -0.55 8.34 9.14 3sgqE1 PHE 228 HA 0.16 0.15 1.02 -0.75 4.62 5.20 3sgqE1 PHE 228 HB2 0.10 -0.03 -0.06 -0.04 3.15 3.12 3sgqE1 PHE 228 HB3 0.12 -0.05 -0.11 -0.04 3.06 2.98 3sgqE1 PHE 228 HD2 0.07 0.03 -0.44 -0.04 7.28 6.90 3sgqE1 PHE 228 HE2 0.02 0.06 -0.27 -0.04 7.38 7.14 3sgqE1 PHE 228 HZ 0.02 0.06 -0.29 -0.04 7.32 7.07 3sgqE1 GLN 229 H 0.28 0.62 0.33 -0.55 8.47 9.15 3sgqE1 GLN 229 HA 0.21 0.18 0.72 -0.75 4.36 4.72 3sgqE1 GLN 229 HB2 0.23 -0.04 0.08 -0.04 2.15 2.37 3sgqE1 GLN 229 HB3 0.24 0.06 0.20 -0.04 2.02 2.48 3sgqE1 GLN 229 HG2 0.38 0.04 -0.22 -0.04 2.40 2.56 3sgqE1 GLN 229 HG3 0.24 0.07 -0.36 -0.04 2.39 2.30 3sgqE1 GLN 229 HE21 0.23 0.02 0.04 -0.04 6.97 7.22 3sgqE1 GLN 229 HE22 0.19 0.23 0.02 -0.04 7.69 8.08 3sgqE1 PRO 230 HA 0.11 0.24 0.66 -0.51 4.44 4.94 3sgqE1 PRO 230 HB2 0.06 -0.14 0.16 -0.04 2.28 2.32 3sgqE1 PRO 230 HB3 0.06 0.03 0.22 -0.04 2.02 2.29 3sgqE1 PRO 230 HG2 0.09 0.07 0.21 -0.04 2.03 2.37 3sgqE1 PRO 230 HG3 0.10 0.03 0.19 -0.04 2.03 2.31 3sgqE1 PRO 230 HD2 0.15 0.11 0.30 -0.04 3.68 4.21 3sgqE1 PRO 230 HD3 0.16 0.20 0.36 -0.04 3.65 4.34 3sgqE1 VAL 231 H 0.07 0.66 0.26 -0.55 8.24 8.67 3sgqE1 VAL 231 HA 0.05 0.09 0.40 -0.75 4.13 3.91 3sgqE1 VAL 231 HB 0.16 0.02 -0.20 -0.04 2.12 2.05 3sgqE1 VAL 231 HG13 -0.15 0.03 -0.27 -0.04 0.97 0.54 3sgqE1 VAL 231 HG23 -0.08 -0.00 -0.09 -0.04 0.95 0.73 3sgqE1 THR 232 H -0.02 0.18 -0.13 -0.55 8.28 7.76 3sgqE1 THR 232 HA -0.07 0.09 0.20 -0.75 4.39 3.86 3sgqE1 THR 232 HB -0.04 0.06 -0.08 -0.04 4.32 4.22 3sgqE1 THR 232 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.07 3sgqE1 GLU 233 H -0.03 0.16 -0.38 -0.55 8.60 7.80 3sgqE1 GLU 233 HA -0.09 0.08 0.44 -0.75 4.29 3.97 3sgqE1 GLU 233 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 3sgqE1 GLU 233 HB3 0.01 0.03 -0.06 -0.04 1.99 1.93 3sgqE1 GLU 233 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 3sgqE1 GLU 233 HG3 0.03 -0.02 0.04 -0.04 2.34 2.34 3sgqE1 ALA 234 H -0.21 0.29 -0.40 -0.55 8.40 7.53 3sgqE1 ALA 234 HA -1.22 0.08 0.57 -0.75 4.34 3.01 3sgqE1 ALA 234 HB3 -0.39 0.01 0.04 -0.04 1.41 1.02 3sgqE1 LEU 235 H -0.16 0.50 -0.07 -0.55 8.37 8.09 3sgqE1 LEU 235 HA -0.07 -0.01 0.09 -0.75 4.35 3.60 3sgqE1 LEU 235 HB2 -0.08 0.03 0.05 -0.04 1.64 1.60 3sgqE1 LEU 235 HB3 -0.06 0.27 0.03 -0.04 1.64 1.85 3sgqE1 LEU 235 HG -0.09 0.14 -0.05 -0.04 1.64 1.60 3sgqE1 LEU 235 HD13 -0.10 -0.03 -0.07 -0.04 0.93 0.69 3sgqE1 LEU 235 HD23 -0.04 -0.01 -0.22 -0.04 0.89 0.57 3sgqE1 SER 235 H -0.15 0.38 -0.34 -0.55 8.46 7.80 3sgqE1 SER 235 HA -0.07 0.09 0.54 -0.75 4.49 4.29 3sgqE1 SER 235 HB2 -0.09 0.15 0.12 -0.04 3.95 4.10 3sgqE1 SER 235 HB3 -0.10 0.05 0.02 -0.04 3.93 3.86 3sgqE1 ALA 236 H -0.32 0.35 -0.22 -0.55 8.40 7.67 3sgqE1 ALA 236 HA -0.14 0.06 0.38 -0.75 4.34 3.88 3sgqE1 ALA 236 HB3 -0.48 0.01 0.08 -0.04 1.41 0.97 3sgqE1 TYR 237 H -0.21 0.27 -0.31 -0.55 8.29 7.49 3sgqE1 TYR 237 HA -0.08 0.22 0.87 -0.75 4.56 4.81 3sgqE1 TYR 237 HB2 -0.17 -0.01 -0.10 -0.04 3.06 2.73 3sgqE1 TYR 237 HB3 -0.25 -0.01 -0.06 -0.04 2.98 2.62 3sgqE1 TYR 237 HD2 -0.10 0.07 -0.20 -0.04 7.15 6.89 3sgqE1 TYR 237 HE2 0.09 -0.03 -0.24 -0.04 6.85 6.64 3sgqE1 GLY 238 H -0.03 0.20 -0.34 -0.55 8.43 7.72 3sgqE1 GLY 238 HA2 -0.02 0.02 0.30 -0.51 4.01 3.81 3sgqE1 GLY 238 HA3 -0.00 0.01 0.43 -0.51 4.01 3.94 3sgqE1 VAL 239 H -0.01 0.26 0.00 -0.55 8.24 7.95 3sgqE1 VAL 239 HA 0.01 0.32 1.03 -0.75 4.13 4.73 3sgqE1 VAL 239 HB 0.05 -0.06 -0.14 -0.04 2.12 1.92 3sgqE1 VAL 239 HG13 -0.15 0.01 -0.47 -0.04 0.97 0.32 3sgqE1 VAL 239 HG23 0.01 -0.04 -0.30 -0.04 0.95 0.58 3sgqE1 SER 240 H 0.06 0.56 0.31 -0.55 8.46 8.84 3sgqE1 SER 240 HA 0.00 0.07 0.88 -0.75 4.49 4.69 3sgqE1 SER 240 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 3sgqE1 SER 240 HB3 0.01 0.00 -0.27 -0.04 3.93 3.64 3sgqE1 VAL 241 H -0.02 0.06 0.11 -0.55 8.24 7.84 3sgqE1 VAL 241 HA 0.03 0.17 0.56 -0.75 4.13 4.14 3sgqE1 VAL 241 HB -0.12 0.04 -0.00 -0.04 2.12 2.01 3sgqE1 VAL 241 HG13 -0.24 -0.01 -0.08 -0.04 0.97 0.61 3sgqE1 VAL 241 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.56 3sgqE1 TYR 242 H -0.32 0.19 0.12 -0.55 8.29 7.73 3sgqE1 TYR 242 HA 0.03 0.26 0.68 -0.75 4.56 4.77 3sgqE1 TYR 242 HB2 0.06 -0.02 0.06 -0.04 3.06 3.13 3sgqE1 TYR 242 HB3 0.06 0.07 -0.17 -0.04 2.98 2.90 3sgqE1 TYR 242 HD2 0.10 -0.01 -0.07 -0.04 7.15 7.14 3sgqE1 TYR 242 HE2 0.17 0.06 -0.18 -0.04 6.85 6.85