============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 18 1.000 -6.058 9.974 17.292 -99.200 -91.000 HIS 27 0.900 6.694 13.596 22.867 -99.200 -91.000 HIS 33 0.900 -10.383 23.090 24.386 -99.200 -91.000 TRP 41 1.040 -1.448 18.395 31.138 -99.200 -91.000 TRP6 41 1.020 -3.804 18.487 30.944 -99.200 -91.000 PHE 51 1.000 -8.319 27.521 22.406 -99.200 -91.000 TYR 56 0.840 -1.578 22.169 16.604 -99.200 -91.000 HIS 61 0.900 2.233 8.851 27.389 -99.200 -91.000 TYR 72 0.840 -12.048 1.517 26.992 -99.200 -91.000 TYR 74 0.840 -14.620 5.535 27.116 -99.200 -91.000 TYR 78 0.840 -8.213 -0.736 25.033 -99.200 -91.000 PHE 88 1.000 -14.220 10.137 3.004 -99.200 -91.000 TYR 116 0.840 -14.620 26.938 20.267 -99.200 -91.000 TYR 123 0.840 -9.520 31.672 12.015 -99.200 -91.000 PHE 142 1.000 -12.182 5.792 16.554 -99.200 -91.000 PHE 165 1.000 -18.039 23.213 14.550 -99.200 -91.000 TYR 166 0.840 -14.627 16.009 16.270 -99.200 -91.000 TYR 176 0.840 3.220 20.070 18.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgcA1 ILE 16 HA 0.01 -0.19 0.25 -0.75 4.18 3.50 1sgcA1 ILE 16 HB 0.04 -0.04 0.04 -0.04 1.89 1.88 1sgcA1 ILE 16 HG12 0.04 0.11 -0.14 -0.04 1.49 1.45 1sgcA1 ILE 16 HG13 0.02 -0.08 0.00 -0.04 1.21 1.11 1sgcA1 ILE 16 HG23 0.13 0.01 0.01 -0.04 0.93 1.03 1sgcA1 ILE 16 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 1sgcA1 ALA 17 H 0.05 0.01 0.09 -0.55 8.40 8.00 1sgcA1 ALA 17 HA 0.05 0.35 0.83 -0.75 4.34 4.82 1sgcA1 ALA 17 HB3 0.21 -0.03 -0.14 -0.04 1.41 1.41 1sgcA1 GLY 18 H 0.02 0.84 0.51 -0.55 8.43 9.25 1sgcA1 GLY 18 HA2 -0.13 0.14 0.37 -0.51 4.01 3.88 1sgcA1 GLY 18 HA3 -0.16 0.05 0.51 -0.51 4.01 3.89 1sgcA1 GLY 19 H -0.08 0.87 0.42 -0.55 8.43 9.09 1sgcA1 GLY 19 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 1sgcA1 GLY 19 HA3 0.14 0.01 0.36 -0.51 4.01 4.01 1sgcA1 GLU 29 H 0.05 0.37 -0.23 -0.55 8.60 8.24 1sgcA1 GLU 29 HA 0.20 0.13 0.72 -0.75 4.29 4.58 1sgcA1 GLU 29 HB2 0.03 0.14 0.04 -0.04 2.09 2.26 1sgcA1 GLU 29 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1sgcA1 GLU 29 HG2 -0.03 0.01 -0.08 -0.04 2.34 2.19 1sgcA1 GLU 29 HG3 0.03 0.07 -0.22 -0.04 2.34 2.18 1sgcA1 ALA 30 H 0.10 0.10 0.16 -0.55 8.40 8.21 1sgcA1 ALA 30 HA 0.08 0.24 0.56 -0.75 4.34 4.46 1sgcA1 ALA 30 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1sgcA1 ILE 31 H 0.11 0.63 0.29 -0.55 8.25 8.73 1sgcA1 ILE 31 HA 0.14 0.10 0.71 -0.75 4.18 4.37 1sgcA1 ILE 31 HB 0.22 -0.05 -0.08 -0.04 1.89 1.94 1sgcA1 ILE 31 HG12 -0.02 -0.00 -0.52 -0.04 1.49 0.91 1sgcA1 ILE 31 HG13 0.10 -0.08 -0.19 -0.04 1.21 1.00 1sgcA1 ILE 31 HG23 0.01 0.02 -0.20 -0.04 0.93 0.72 1sgcA1 ILE 31 HD13 -0.43 0.01 -0.29 -0.04 0.88 0.12 1sgcA1 THR 32 H 0.20 0.08 0.21 -0.55 8.28 8.22 1sgcA1 THR 32 HA 0.13 0.35 1.05 -0.75 4.39 5.17 1sgcA1 THR 32 HB -0.02 0.18 -0.05 -0.04 4.32 4.38 1sgcA1 THR 32 HG23 0.06 -0.04 -0.27 -0.04 1.22 0.93 1sgcA1 THR 33 H -0.25 0.68 0.11 -0.55 8.28 8.27 1sgcA1 THR 33 HA -0.45 0.07 0.62 -0.75 4.39 3.88 1sgcA1 THR 33 HB -2.16 0.02 -0.06 -0.04 4.32 2.08 1sgcA1 THR 33 HG23 -0.86 -0.03 -0.07 -0.04 1.22 0.22 1sgcA1 GLY 34 H -0.19 0.13 0.07 -0.55 8.43 7.89 1sgcA1 GLY 34 HA2 -0.10 0.06 0.34 -0.51 4.01 3.80 1sgcA1 GLY 34 HA3 -0.12 0.01 0.35 -0.51 4.01 3.74 1sgcA1 GLY 39 H -0.08 0.10 0.20 -0.55 8.43 8.10 1sgcA1 GLY 39 HA2 -0.04 0.12 0.41 -0.51 4.01 3.98 1sgcA1 GLY 39 HA3 -0.04 -0.01 0.36 -0.51 4.01 3.81 1sgcA1 SER 40 H -0.12 0.78 -0.05 -0.55 8.46 8.53 1sgcA1 SER 40 HA -0.02 0.14 0.81 -0.75 4.49 4.66 1sgcA1 SER 40 HB2 -0.15 0.04 0.07 -0.04 3.95 3.86 1sgcA1 SER 40 HB3 0.02 -0.01 -0.07 -0.04 3.93 3.83 1sgcA1 ARG 41 H 0.03 0.17 0.21 -0.55 8.46 8.32 1sgcA1 ARG 41 HA 0.12 0.28 1.13 -0.75 4.34 5.12 1sgcA1 ARG 41 HB2 0.04 0.03 -0.18 -0.04 1.90 1.74 1sgcA1 ARG 41 HB3 0.04 -0.05 0.08 -0.04 1.80 1.82 1sgcA1 ARG 41 HG2 0.06 0.07 -0.17 -0.04 1.67 1.58 1sgcA1 ARG 41 HG3 0.07 0.01 0.04 -0.04 1.67 1.75 1sgcA1 ARG 41 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.17 1sgcA1 ARG 41 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1sgcA1 CYS 42 H 0.17 0.61 0.39 -0.55 8.50 9.13 1sgcA1 CYS 42 HA 0.04 0.06 0.73 -0.75 4.58 4.66 1sgcA1 CYS 42 HB2 0.07 -0.00 -0.04 -0.04 2.97 2.95 1sgcA1 CYS 42 HB3 -0.07 0.08 0.16 -0.04 2.97 3.11 1sgcA1 SER 43 H -0.03 0.71 0.26 -0.55 8.46 8.85 1sgcA1 SER 43 HA 0.03 0.23 0.78 -0.75 4.49 4.77 1sgcA1 SER 43 HB2 0.01 -0.06 -0.10 -0.04 3.95 3.76 1sgcA1 SER 43 HB3 0.04 0.03 -0.13 -0.04 3.93 3.83 1sgcA1 LEU 44 H -0.00 0.72 0.11 -0.55 8.37 8.65 1sgcA1 LEU 44 HA -0.11 0.04 0.57 -0.75 4.35 4.10 1sgcA1 LEU 44 HB2 -0.03 0.02 -0.09 -0.04 1.64 1.51 1sgcA1 LEU 44 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 1sgcA1 LEU 44 HG -0.06 -0.04 -0.16 -0.04 1.64 1.34 1sgcA1 LEU 44 HD13 0.05 0.02 -0.24 -0.04 0.93 0.72 1sgcA1 LEU 44 HD23 -0.02 0.00 -0.62 -0.04 0.89 0.21 1sgcA1 GLY 45 H -0.11 0.58 0.39 -0.55 8.43 8.75 1sgcA1 GLY 45 HA2 -0.29 -0.09 0.62 -0.51 4.01 3.74 1sgcA1 GLY 45 HA3 -0.14 -0.01 0.40 -0.51 4.01 3.75 1sgcA1 PHE 46 H 0.02 0.28 0.25 -0.55 8.34 8.34 1sgcA1 PHE 46 HA 0.02 0.21 0.86 -0.75 4.62 4.96 1sgcA1 PHE 46 HB2 0.02 -0.09 -0.10 -0.04 3.15 2.95 1sgcA1 PHE 46 HB3 0.02 0.14 -0.04 -0.04 3.06 3.14 1sgcA1 PHE 46 HD2 0.02 0.00 -0.09 -0.04 7.28 7.16 1sgcA1 PHE 46 HE2 0.03 0.05 -0.04 -0.04 7.38 7.38 1sgcA1 PHE 46 HZ 0.14 0.07 0.06 -0.04 7.32 7.54 1sgcA1 ASN 47 H 0.17 0.20 0.16 -0.55 8.53 8.52 1sgcA1 ASN 47 HA 0.15 0.19 0.91 -0.75 4.76 5.26 1sgcA1 ASN 47 HB2 0.07 0.01 -0.09 -0.04 2.88 2.84 1sgcA1 ASN 47 HB3 0.08 0.03 -0.02 -0.04 2.79 2.84 1sgcA1 ASN 47 HD21 0.07 0.39 0.18 -0.04 7.03 7.63 1sgcA1 ASN 47 HD22 0.05 0.45 0.24 -0.04 7.74 8.44 1sgcA1 VAL 48 H 0.14 0.73 0.12 -0.55 8.24 8.68 1sgcA1 VAL 48 HA -0.01 0.35 0.93 -0.75 4.13 4.65 1sgcA1 VAL 48 HB -0.08 -0.02 0.13 -0.04 2.12 2.10 1sgcA1 VAL 48 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 1sgcA1 VAL 48 HG23 -0.31 -0.01 -0.24 -0.04 0.95 0.36 1sgcA1 SER 48 H 0.04 0.65 0.29 -0.55 8.46 8.89 1sgcA1 SER 48 HA 0.12 0.32 0.71 -0.75 4.49 4.89 1sgcA1 SER 48 HB2 0.04 0.05 -0.24 -0.04 3.95 3.77 1sgcA1 SER 48 HB3 0.03 0.04 -0.02 -0.04 3.93 3.94 1sgcA1 VAL 48 H 0.14 0.73 0.12 -0.55 8.24 8.68 1sgcA1 VAL 48 HA -0.01 0.35 0.93 -0.75 4.13 4.65 1sgcA1 VAL 48 HB -0.08 -0.02 0.13 -0.04 2.12 2.10 1sgcA1 VAL 48 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 1sgcA1 VAL 48 HG23 -0.31 -0.01 -0.24 -0.04 0.95 0.36 1sgcA1 ASN 48 H 0.02 0.26 0.06 -0.55 8.53 8.32 1sgcA1 ASN 48 HA 0.02 0.04 0.35 -0.75 4.76 4.41 1sgcA1 ASN 48 HB2 0.04 0.12 -0.14 -0.04 2.88 2.85 1sgcA1 ASN 48 HB3 0.02 -0.00 0.22 -0.04 2.79 2.99 1sgcA1 ASN 48 HD21 0.02 0.00 0.00 -0.04 7.03 7.01 1sgcA1 ASN 48 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1sgcA1 GLY 48 H 0.03 0.04 -0.38 -0.55 8.43 7.58 1sgcA1 GLY 48 HA2 0.03 -0.01 0.23 -0.51 4.01 3.75 1sgcA1 GLY 48 HA3 0.02 0.10 0.30 -0.51 4.01 3.93 1sgcA1 VAL 49 H 0.08 0.58 -0.49 -0.55 8.24 7.86 1sgcA1 VAL 49 HA 0.03 0.06 0.72 -0.75 4.13 4.20 1sgcA1 VAL 49 HB 0.23 0.08 0.13 -0.04 2.12 2.52 1sgcA1 VAL 49 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 1sgcA1 VAL 49 HG23 0.06 0.04 0.02 -0.04 0.95 1.03 1sgcA1 ALA 50 H 0.01 0.14 0.21 -0.55 8.40 8.21 1sgcA1 ALA 50 HA 0.12 0.23 0.66 -0.75 4.34 4.59 1sgcA1 ALA 50 HB3 -0.02 0.01 0.19 -0.04 1.41 1.54 1sgcA1 HIS 51 H 0.23 0.73 0.47 -0.55 8.41 9.29 1sgcA1 HIS 51 HA 0.03 0.09 1.01 -0.75 4.63 5.00 1sgcA1 HIS 51 HB2 -0.00 -0.06 -0.15 -0.04 3.26 3.01 1sgcA1 HIS 51 HB3 -0.07 -0.08 -0.01 -0.04 3.20 3.00 1sgcA1 HIS 51 HD2 -0.10 -0.11 -0.35 -0.04 6.97 6.37 1sgcA1 HIS 51 HE1 0.00 0.02 -0.09 -0.04 7.75 7.63 1sgcA1 ALA 52 H -0.03 0.65 0.35 -0.55 8.40 8.83 1sgcA1 ALA 52 HA 0.07 0.25 1.08 -0.75 4.34 4.99 1sgcA1 ALA 52 HB3 -0.13 -0.00 -0.10 -0.04 1.41 1.13 1sgcA1 LEU 53 H 0.06 0.67 0.34 -0.55 8.37 8.89 1sgcA1 LEU 53 HA -0.01 0.26 0.83 -0.75 4.35 4.67 1sgcA1 LEU 53 HB2 0.15 0.01 0.17 -0.04 1.64 1.93 1sgcA1 LEU 53 HB3 0.12 0.01 -0.13 -0.04 1.64 1.59 1sgcA1 LEU 53 HG 0.12 -0.02 -0.02 -0.04 1.64 1.67 1sgcA1 LEU 53 HD13 0.08 0.04 -0.19 -0.04 0.93 0.82 1sgcA1 LEU 53 HD23 0.11 -0.01 -0.18 -0.04 0.89 0.77 1sgcA1 THR 54 H -0.03 0.51 0.36 -0.55 8.28 8.58 1sgcA1 THR 54 HA -0.09 0.29 0.83 -0.75 4.39 4.68 1sgcA1 THR 54 HB -0.26 0.02 -0.31 -0.04 4.32 3.73 1sgcA1 THR 54 HG23 -0.45 0.03 -0.26 -0.04 1.22 0.50 1sgcA1 ALA 55 H -0.19 0.17 0.17 -0.55 8.40 8.00 1sgcA1 ALA 55 HA -0.03 0.30 0.64 -0.75 4.34 4.50 1sgcA1 ALA 55 HB3 -0.41 0.01 0.08 -0.04 1.41 1.05 1sgcA1 GLY 56 H 0.01 0.20 -0.45 -0.55 8.43 7.64 1sgcA1 GLY 56 HA2 0.01 0.09 0.05 -0.51 4.01 3.66 1sgcA1 GLY 56 HA3 0.09 0.24 0.08 -0.51 4.01 3.91 1sgcA1 HIS 57 H -0.39 0.08 -0.19 -0.55 8.41 7.37 1sgcA1 HIS 57 HA -0.56 0.16 0.24 -0.75 4.63 3.72 1sgcA1 HIS 57 HB2 -1.04 0.08 0.04 -0.04 3.26 2.30 1sgcA1 HIS 57 HB3 -2.39 0.01 0.03 -0.04 3.20 0.81 1sgcA1 HIS 57 HD2 -0.22 0.03 -0.22 -0.04 6.97 6.51 1sgcA1 HIS 57 HE1 -0.15 0.09 0.22 -0.04 7.75 7.87 1sgcA1 CYS 58 H -0.46 0.04 -0.70 -0.55 8.50 6.83 1sgcA1 CYS 58 HA 0.02 0.14 0.48 -0.75 4.58 4.47 1sgcA1 CYS 58 HB2 -0.29 0.16 0.01 -0.04 2.97 2.80 1sgcA1 CYS 58 HB3 -0.07 0.03 -0.18 -0.04 2.97 2.71 1sgcA1 THR 59 H -0.12 0.33 -0.10 -0.55 8.28 7.85 1sgcA1 THR 59 HA 0.27 0.09 0.31 -0.75 4.39 4.30 1sgcA1 THR 59 HB 0.02 0.06 -0.00 -0.04 4.32 4.35 1sgcA1 THR 59 HG23 -0.43 -0.01 -0.18 -0.04 1.22 0.55 1sgcA1 ASN 62 H 0.07 0.32 -0.56 -0.55 8.53 7.81 1sgcA1 ASN 62 HA 0.11 0.03 0.29 -0.75 4.76 4.44 1sgcA1 ASN 62 HB2 0.09 0.03 -0.04 -0.04 2.88 2.92 1sgcA1 ASN 62 HB3 0.11 -0.00 -0.13 -0.04 2.79 2.74 1sgcA1 ASN 62 HD21 0.30 0.34 0.02 -0.04 7.03 7.66 1sgcA1 ASN 62 HD22 0.29 -0.03 -0.07 -0.04 7.74 7.89 1sgcA1 ILE 63 H 0.17 0.34 -0.56 -0.55 8.25 7.64 1sgcA1 ILE 63 HA 0.05 -0.01 0.34 -0.75 4.18 3.81 1sgcA1 ILE 63 HB 0.14 0.13 0.09 -0.04 1.89 2.21 1sgcA1 ILE 63 HG12 0.03 -0.08 0.02 -0.04 1.49 1.43 1sgcA1 ILE 63 HG13 0.08 0.12 0.07 -0.04 1.21 1.44 1sgcA1 ILE 63 HG23 -0.08 -0.04 -0.13 -0.04 0.93 0.64 1sgcA1 ILE 63 HD13 0.12 -0.03 0.02 -0.04 0.88 0.94 1sgcA1 SER 64 H 0.24 0.33 -0.11 -0.55 8.46 8.38 1sgcA1 SER 64 HA 0.01 0.12 0.61 -0.75 4.49 4.47 1sgcA1 SER 64 HB2 -0.19 0.07 -0.33 -0.04 3.95 3.46 1sgcA1 SER 64 HB3 -0.47 0.05 -0.14 -0.04 3.93 3.33 1sgcA1 ALA 65 H 0.02 0.13 0.16 -0.55 8.40 8.16 1sgcA1 ALA 65 HA 0.22 0.19 0.72 -0.75 4.34 4.71 1sgcA1 ALA 65 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1sgcA1 SER 65 H -0.13 0.03 -0.07 -0.55 8.46 7.75 1sgcA1 SER 65 HA 0.04 0.22 0.95 -0.75 4.49 4.95 1sgcA1 SER 65 HB2 -0.04 -0.01 -0.03 -0.04 3.95 3.83 1sgcA1 SER 65 HB3 -0.12 -0.05 0.12 -0.04 3.93 3.84 1sgcA1 TRP 66 H 0.18 0.66 0.36 -0.55 7.97 8.62 1sgcA1 TRP 66 HA -0.02 0.27 0.91 -0.75 4.62 5.02 1sgcA1 TRP 66 HB2 -0.05 0.12 -0.08 -0.04 3.23 3.17 1sgcA1 TRP 66 HB3 -0.04 -0.15 -0.05 -0.04 3.23 2.95 1sgcA1 TRP 66 HD1 -0.03 0.04 -0.46 -0.04 7.22 6.73 1sgcA1 TRP 66 HE1 -0.02 0.53 -0.12 -0.04 10.20 10.55 1sgcA1 TRP 66 HE3 -0.03 -0.08 -0.32 -0.04 7.59 7.12 1sgcA1 TRP 66 HZ2 -0.04 0.24 -0.28 -0.04 7.44 7.32 1sgcA1 TRP 66 HZ3 -0.04 0.06 -0.40 -0.04 7.13 6.71 1sgcA1 TRP 66 HH2 -0.05 -0.04 -0.25 -0.04 7.19 6.81 1sgcA1 SER 84 H 0.16 0.57 0.31 -0.55 8.46 8.95 1sgcA1 SER 84 HA 0.04 0.05 0.49 -0.75 4.49 4.32 1sgcA1 SER 84 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 1sgcA1 SER 84 HB3 0.05 0.03 0.17 -0.04 3.93 4.14 1sgcA1 ILE 85 H 0.18 0.01 -0.31 -0.55 8.25 7.58 1sgcA1 ILE 85 HA 0.07 0.20 0.70 -0.75 4.18 4.40 1sgcA1 ILE 85 HB -0.03 -0.01 0.03 -0.04 1.89 1.84 1sgcA1 ILE 85 HG12 0.02 -0.08 -0.11 -0.04 1.49 1.28 1sgcA1 ILE 85 HG13 -0.08 0.05 -0.36 -0.04 1.21 0.78 1sgcA1 ILE 85 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 1sgcA1 ILE 85 HD13 -0.32 0.01 -0.21 -0.04 0.88 0.32 1sgcA1 GLY 86 H 0.13 0.44 -0.15 -0.55 8.43 8.31 1sgcA1 GLY 86 HA2 0.03 -0.01 0.38 -0.51 4.01 3.90 1sgcA1 GLY 86 HA3 -0.01 0.41 0.63 -0.51 4.01 4.53 1sgcA1 THR 87 H 0.01 0.39 0.23 -0.55 8.28 8.37 1sgcA1 THR 87 HA 0.14 0.29 1.06 -0.75 4.39 5.12 1sgcA1 THR 87 HB 0.02 -0.03 0.09 -0.04 4.32 4.36 1sgcA1 THR 87 HG23 0.05 0.06 0.00 -0.04 1.22 1.30 1sgcA1 ARG 88 H 0.21 0.66 0.37 -0.55 8.46 9.14 1sgcA1 ARG 88 HA -0.03 0.07 0.70 -0.75 4.34 4.33 1sgcA1 ARG 88 HB2 0.26 0.07 0.17 -0.04 1.90 2.36 1sgcA1 ARG 88 HB3 0.15 -0.08 0.24 -0.04 1.80 2.06 1sgcA1 ARG 88 HG2 0.04 -0.16 -0.35 -0.04 1.67 1.16 1sgcA1 ARG 88 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1sgcA1 ARG 88 HD2 0.09 -0.10 -0.25 -0.04 3.22 2.92 1sgcA1 ARG 88 HD3 0.21 0.37 -0.03 -0.04 3.22 3.73 1sgcA1 THR 89 H -0.06 0.67 0.41 -0.55 8.28 8.75 1sgcA1 THR 89 HA 0.02 0.24 0.93 -0.75 4.39 4.82 1sgcA1 THR 89 HB 0.02 -0.00 0.10 -0.04 4.32 4.40 1sgcA1 THR 89 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 1sgcA1 GLY 90 H -0.06 0.25 0.19 -0.55 8.43 8.27 1sgcA1 GLY 90 HA2 0.05 0.15 0.70 -0.51 4.01 4.40 1sgcA1 GLY 90 HA3 -0.20 0.03 0.07 -0.51 4.01 3.40 1sgcA1 THR 91 H 0.17 0.35 0.18 -0.55 8.28 8.43 1sgcA1 THR 91 HA 0.15 0.04 0.81 -0.75 4.39 4.64 1sgcA1 THR 91 HB 0.08 0.07 -0.42 -0.04 4.32 4.01 1sgcA1 THR 91 HG23 0.09 0.02 -0.18 -0.04 1.22 1.11 1sgcA1 SER 93 H 0.08 0.39 0.14 -0.55 8.46 8.53 1sgcA1 SER 93 HA 0.02 0.18 0.77 -0.75 4.49 4.70 1sgcA1 SER 93 HB2 -0.01 0.05 -0.17 -0.04 3.95 3.77 1sgcA1 SER 93 HB3 -0.78 -0.16 0.14 -0.04 3.93 3.09 1sgcA1 PHE 94 H 0.09 0.33 0.08 -0.55 8.34 8.29 1sgcA1 PHE 94 HA -0.03 0.24 0.40 -0.75 4.62 4.48 1sgcA1 PHE 94 HB2 0.01 -0.11 0.01 -0.04 3.15 3.02 1sgcA1 PHE 94 HB3 0.04 0.05 -0.39 -0.04 3.06 2.71 1sgcA1 PHE 94 HD2 0.07 0.04 -0.07 -0.04 7.28 7.28 1sgcA1 PHE 94 HE2 0.06 0.00 -0.06 -0.04 7.38 7.34 1sgcA1 PHE 94 HZ -0.04 -0.01 -0.11 -0.04 7.32 7.12 1sgcA1 PRO 99 HA -1.03 0.24 0.29 -0.51 4.44 3.43 1sgcA1 PRO 99 HB2 -0.48 0.02 0.09 -0.04 2.28 1.86 1sgcA1 PRO 99 HB3 -1.41 0.13 0.04 -0.04 2.02 0.74 1sgcA1 PRO 99 HG2 -0.24 -0.02 0.08 -0.04 2.03 1.81 1sgcA1 PRO 99 HG3 -0.30 0.14 0.15 -0.04 2.03 1.98 1sgcA1 PRO 99 HD2 -0.16 0.04 0.12 -0.04 3.68 3.65 1sgcA1 PRO 99 HD3 -0.21 0.18 0.40 -0.04 3.65 3.98 1sgcA1 ASN 100 H -0.25 0.52 0.25 -0.55 8.53 8.51 1sgcA1 ASN 100 HA 0.07 0.02 0.47 -0.75 4.76 4.57 1sgcA1 ASN 100 HB2 0.03 -0.01 0.01 -0.04 2.88 2.87 1sgcA1 ASN 100 HB3 -0.03 0.18 0.40 -0.04 2.79 3.30 1sgcA1 ASN 100 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1sgcA1 ASN 100 HD22 -0.00 0.04 -0.00 -0.04 7.74 7.73 1sgcA1 ASN 101 H -0.10 0.51 -0.17 -0.55 8.53 8.23 1sgcA1 ASN 101 HA -0.00 0.17 0.72 -0.75 4.76 4.89 1sgcA1 ASN 101 HB2 -0.48 0.12 -0.01 -0.04 2.88 2.48 1sgcA1 ASN 101 HB3 -0.51 -0.12 0.12 -0.04 2.79 2.23 1sgcA1 ASN 101 HD21 0.06 0.01 -0.07 -0.04 7.03 6.99 1sgcA1 ASN 101 HD22 0.06 0.04 -0.02 -0.04 7.74 7.78 1sgcA1 ASP 102 H 0.01 0.14 -0.00 -0.55 8.40 8.00 1sgcA1 ASP 102 HA 0.31 0.17 0.73 -0.75 4.63 5.08 1sgcA1 ASP 102 HB2 0.38 0.11 -0.15 -0.04 2.71 3.01 1sgcA1 ASP 102 HB3 0.23 -0.03 0.14 -0.04 2.70 3.00 1sgcA1 TYR 103 H -0.18 0.63 0.25 -0.55 8.29 8.44 1sgcA1 TYR 103 HA 0.07 0.27 0.81 -0.75 4.56 4.95 1sgcA1 TYR 103 HB2 0.14 0.07 0.10 -0.04 3.06 3.33 1sgcA1 TYR 103 HB3 0.11 0.02 -0.04 -0.04 2.98 3.03 1sgcA1 TYR 103 HD2 0.16 0.01 -0.33 -0.04 7.15 6.96 1sgcA1 TYR 103 HE2 -0.06 0.03 -0.16 -0.04 6.85 6.63 1sgcA1 GLY 104 H 0.19 0.54 0.24 -0.55 8.43 8.85 1sgcA1 GLY 104 HA2 0.23 0.10 0.44 -0.51 4.01 4.26 1sgcA1 GLY 104 HA3 0.03 0.02 0.22 -0.51 4.01 3.77 1sgcA1 ILE 105 H -0.14 0.69 0.27 -0.55 8.25 8.53 1sgcA1 ILE 105 HA -0.14 0.27 0.88 -0.75 4.18 4.43 1sgcA1 ILE 105 HB -0.41 -0.00 -0.35 -0.04 1.89 1.09 1sgcA1 ILE 105 HG12 -0.09 -0.00 -0.23 -0.04 1.49 1.13 1sgcA1 ILE 105 HG13 -0.09 0.01 -0.19 -0.04 1.21 0.90 1sgcA1 ILE 105 HG23 -0.84 -0.02 -0.17 -0.04 0.93 -0.14 1sgcA1 ILE 105 HD13 -0.35 0.01 -0.23 -0.04 0.88 0.28 1sgcA1 ILE 106 H -0.13 0.61 0.28 -0.55 8.25 8.46 1sgcA1 ILE 106 HA -0.09 0.14 0.91 -0.75 4.18 4.38 1sgcA1 ILE 106 HB -0.28 -0.02 -0.05 -0.04 1.89 1.51 1sgcA1 ILE 106 HG12 -0.45 0.06 -0.26 -0.04 1.49 0.79 1sgcA1 ILE 106 HG13 -0.40 -0.11 -0.55 -0.04 1.21 0.11 1sgcA1 ILE 106 HG23 -0.13 -0.01 -0.65 -0.04 0.93 0.11 1sgcA1 ILE 106 HD13 -0.95 -0.01 -0.27 -0.04 0.88 -0.39 1sgcA1 ARG 107 H -0.04 0.75 0.26 -0.55 8.46 8.87 1sgcA1 ARG 107 HA -0.48 0.15 0.80 -0.75 4.34 4.07 1sgcA1 ARG 107 HB2 -0.20 -0.03 0.05 -0.04 1.90 1.68 1sgcA1 ARG 107 HB3 -0.09 -0.00 0.16 -0.04 1.80 1.83 1sgcA1 ARG 107 HG2 -0.13 0.05 -0.21 -0.04 1.67 1.34 1sgcA1 ARG 107 HG3 -0.42 0.18 0.07 -0.04 1.67 1.45 1sgcA1 ARG 107 HD2 -0.14 -0.02 -0.03 -0.04 3.22 3.00 1sgcA1 ARG 107 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1sgcA1 HIS 108 H -0.07 0.41 0.15 -0.55 8.41 8.36 1sgcA1 HIS 108 HA -0.04 0.25 0.50 -0.75 4.63 4.59 1sgcA1 HIS 108 HB2 -0.08 0.04 -0.03 -0.04 3.26 3.15 1sgcA1 HIS 108 HB3 -0.04 -0.12 -0.42 -0.04 3.20 2.57 1sgcA1 HIS 108 HD2 -0.03 -0.06 -0.48 -0.04 6.97 6.36 1sgcA1 HIS 108 HE1 -0.01 0.09 -0.14 -0.04 7.75 7.64 1sgcA1 SER 109 H 0.06 0.64 0.37 -0.55 8.46 8.98 1sgcA1 SER 109 HA 0.02 0.06 0.56 -0.75 4.49 4.38 1sgcA1 SER 109 HB2 0.05 0.06 0.07 -0.04 3.95 4.09 1sgcA1 SER 109 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1sgcA1 ASN 110 H 0.10 0.13 -0.12 -0.55 8.53 8.10 1sgcA1 ASN 110 HA -0.00 0.23 0.83 -0.75 4.76 5.06 1sgcA1 ASN 110 HB2 0.02 0.06 -0.07 -0.04 2.88 2.85 1sgcA1 ASN 110 HB3 0.03 0.03 0.15 -0.04 2.79 2.97 1sgcA1 ASN 110 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 1sgcA1 ASN 110 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.74 1sgcA1 PRO 111 HA -0.13 0.08 0.42 -0.51 4.44 4.29 1sgcA1 PRO 111 HB2 -0.04 0.03 0.06 -0.04 2.28 2.29 1sgcA1 PRO 111 HB3 -0.04 0.01 0.16 -0.04 2.02 2.11 1sgcA1 PRO 111 HG2 -0.02 0.04 0.09 -0.04 2.03 2.11 1sgcA1 PRO 111 HG3 -0.02 0.14 0.05 -0.04 2.03 2.16 1sgcA1 PRO 111 HD2 -0.02 0.07 0.21 -0.04 3.68 3.89 1sgcA1 PRO 111 HD3 -0.00 0.43 -0.06 -0.04 3.65 3.98 1sgcA1 ALA 112 H -0.06 0.12 -0.26 -0.55 8.40 7.65 1sgcA1 ALA 112 HA -0.07 0.09 0.39 -0.75 4.34 4.00 1sgcA1 ALA 112 HB3 -0.05 0.00 0.03 -0.04 1.41 1.36 1sgcA1 ALA 113 H -0.15 0.43 -0.45 -0.55 8.40 7.68 1sgcA1 ALA 113 HA -0.09 0.11 0.55 -0.75 4.34 4.15 1sgcA1 ALA 113 HB3 -0.06 0.01 0.06 -0.04 1.41 1.39 1sgcA1 ALA 114 H -0.30 0.35 -0.36 -0.55 8.40 7.55 1sgcA1 ALA 114 HA -0.28 0.14 0.67 -0.75 4.34 4.11 1sgcA1 ALA 114 HB3 -0.26 -0.01 0.13 -0.04 1.41 1.24 1sgcA1 ASP 115 H -0.06 0.69 0.09 -0.55 8.40 8.57 1sgcA1 ASP 115 HA -0.07 0.01 0.49 -0.75 4.63 4.32 1sgcA1 ASP 115 HB2 -0.08 0.14 -0.09 -0.04 2.71 2.65 1sgcA1 ASP 115 HB3 -0.02 0.13 -0.10 -0.04 2.70 2.66 1sgcA1 GLY 116 H -0.03 0.19 0.17 -0.55 8.43 8.22 1sgcA1 GLY 116 HA2 0.04 0.09 0.54 -0.51 4.01 4.17 1sgcA1 GLY 116 HA3 0.01 -0.04 0.47 -0.51 4.01 3.93 1sgcA1 ARG 117 H 0.04 0.58 -0.19 -0.55 8.46 8.33 1sgcA1 ARG 117 HA 0.03 0.20 0.94 -0.75 4.34 4.75 1sgcA1 ARG 117 HB2 0.05 -0.03 -0.22 -0.04 1.90 1.66 1sgcA1 ARG 117 HB3 0.13 -0.04 -0.13 -0.04 1.80 1.73 1sgcA1 ARG 117 HG2 -0.00 0.04 -0.23 -0.04 1.67 1.44 1sgcA1 ARG 117 HG3 -0.04 -0.11 -0.57 -0.04 1.67 0.91 1sgcA1 ARG 117 HD2 -0.02 -0.03 -0.27 -0.04 3.22 2.86 1sgcA1 ARG 117 HD3 -0.09 0.02 -0.16 -0.04 3.22 2.95 1sgcA1 VAL 118 H 0.01 0.56 0.31 -0.55 8.24 8.57 1sgcA1 VAL 118 HA -0.05 0.07 1.03 -0.75 4.13 4.42 1sgcA1 VAL 118 HB -0.58 -0.03 0.04 -0.04 2.12 1.51 1sgcA1 VAL 118 HG13 -0.28 0.02 -0.19 -0.04 0.97 0.48 1sgcA1 VAL 118 HG23 -0.31 0.01 -0.12 -0.04 0.95 0.49 1sgcA1 TYR 119 H 0.04 0.74 0.19 -0.55 8.29 8.70 1sgcA1 TYR 119 HA -0.59 0.08 0.70 -0.75 4.56 3.99 1sgcA1 TYR 119 HB2 -0.26 -0.01 0.01 -0.04 3.06 2.75 1sgcA1 TYR 119 HB3 -0.39 0.12 0.04 -0.04 2.98 2.70 1sgcA1 TYR 119 HD2 -1.64 0.10 -0.08 -0.04 7.15 5.49 1sgcA1 TYR 119 HE2 -0.55 0.04 -0.09 -0.04 6.85 6.21 1sgcA1 LEU 120 H -0.75 0.74 0.37 -0.55 8.37 8.18 1sgcA1 LEU 120 HA -0.13 0.18 0.51 -0.75 4.35 4.16 1sgcA1 LEU 120 HB2 -0.24 -0.04 -0.12 -0.04 1.64 1.20 1sgcA1 LEU 120 HB3 -0.09 0.03 0.02 -0.04 1.64 1.56 1sgcA1 LEU 120 HG -0.11 0.01 -0.19 -0.04 1.64 1.31 1sgcA1 LEU 120 HD13 0.02 -0.00 -0.27 -0.04 0.93 0.64 1sgcA1 LEU 120 HD23 0.11 0.02 -0.26 -0.04 0.89 0.72 1sgcA1 TYR 120 H -2.25 0.11 -0.15 -0.55 8.29 5.45 1sgcA1 TYR 120 HA -0.61 0.02 0.27 -0.75 4.56 3.49 1sgcA1 TYR 120 HB2 -0.19 0.14 -0.20 -0.04 3.06 2.77 1sgcA1 TYR 120 HB3 -0.10 0.04 0.23 -0.04 2.98 3.11 1sgcA1 TYR 120 HD2 -0.02 0.03 -0.14 -0.04 7.15 6.98 1sgcA1 TYR 120 HE2 0.09 0.02 -0.09 -0.04 6.85 6.82 1sgcA1 ASN 120 H -0.48 -0.08 -0.30 -0.55 8.53 7.12 1sgcA1 ASN 120 HA -0.02 0.22 0.63 -0.75 4.76 4.83 1sgcA1 ASN 120 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 1sgcA1 ASN 120 HB3 -0.05 0.16 -0.16 -0.04 2.79 2.70 1sgcA1 ASN 120 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 1sgcA1 ASN 120 HD22 -0.03 0.06 -0.05 -0.04 7.74 7.68 1sgcA1 GLY 120 H -0.03 0.07 0.00 -0.55 8.43 7.92 1sgcA1 GLY 120 HA2 0.18 0.03 0.27 -0.51 4.01 3.99 1sgcA1 GLY 120 HA3 0.07 0.15 0.43 -0.51 4.01 4.15 1sgcA1 SER 120 H -0.14 -0.14 -0.32 -0.55 8.46 7.31 1sgcA1 SER 120 HA 0.14 0.23 0.81 -0.75 4.49 4.92 1sgcA1 SER 120 HB2 0.00 0.11 -0.16 -0.04 3.95 3.85 1sgcA1 SER 120 HB3 -0.05 -0.04 -0.11 -0.04 3.93 3.70 1sgcA1 TYR 121 H 0.21 0.29 0.18 -0.55 8.29 8.42 1sgcA1 TYR 121 HA -0.00 0.15 1.00 -0.75 4.56 4.96 1sgcA1 TYR 121 HB2 0.02 -0.01 -0.10 -0.04 3.06 2.94 1sgcA1 TYR 121 HB3 0.01 0.03 -0.14 -0.04 2.98 2.84 1sgcA1 TYR 121 HD2 0.06 -0.03 -0.29 -0.04 7.15 6.84 1sgcA1 TYR 121 HE2 -0.04 0.04 -0.14 -0.04 6.85 6.67 1sgcA1 GLN 122 H 0.03 0.80 0.31 -0.55 8.47 9.06 1sgcA1 GLN 122 HA 0.05 0.11 0.79 -0.75 4.36 4.56 1sgcA1 GLN 122 HB2 0.06 -0.03 -0.04 -0.04 2.15 2.10 1sgcA1 GLN 122 HB3 -0.23 -0.03 0.06 -0.04 2.02 1.78 1sgcA1 GLN 122 HG2 0.16 0.04 -0.15 -0.04 2.40 2.41 1sgcA1 GLN 122 HG3 -0.01 0.15 -0.47 -0.04 2.39 2.02 1sgcA1 GLN 122 HE21 0.07 -0.09 -0.05 -0.04 6.97 6.86 1sgcA1 GLN 122 HE22 0.06 0.52 -0.10 -0.04 7.69 8.13 1sgcA1 ASP 123 H 0.04 0.12 0.12 -0.55 8.40 8.13 1sgcA1 ASP 123 HA 0.02 0.12 0.65 -0.75 4.63 4.66 1sgcA1 ASP 123 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 1sgcA1 ASP 123 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 1sgcA1 ILE 124 H 0.02 0.58 0.43 -0.55 8.25 8.73 1sgcA1 ILE 124 HA 0.02 0.07 0.76 -0.75 4.18 4.27 1sgcA1 ILE 124 HB 0.06 0.19 -0.03 -0.04 1.89 2.07 1sgcA1 ILE 124 HG12 0.02 -0.01 -0.19 -0.04 1.49 1.26 1sgcA1 ILE 124 HG13 0.25 -0.04 -0.17 -0.04 1.21 1.20 1sgcA1 ILE 124 HG23 -0.08 -0.03 -0.18 -0.04 0.93 0.61 1sgcA1 ILE 124 HD13 -0.01 -0.01 -0.30 -0.04 0.88 0.52 1sgcA1 THR 125 H -0.00 0.58 0.42 -0.55 8.28 8.74 1sgcA1 THR 125 HA -0.01 0.16 0.86 -0.75 4.39 4.65 1sgcA1 THR 125 HB -0.00 -0.01 0.09 -0.04 4.32 4.35 1sgcA1 THR 125 HG23 0.01 0.02 -0.27 -0.04 1.22 0.94 1sgcA1 THR 126 H -0.03 0.31 0.40 -0.55 8.28 8.41 1sgcA1 THR 126 HA -0.04 0.13 0.77 -0.75 4.39 4.49 1sgcA1 THR 126 HB -0.01 0.00 -0.27 -0.04 4.32 4.00 1sgcA1 THR 126 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 1sgcA1 ALA 127 H -0.05 0.26 0.28 -0.55 8.40 8.34 1sgcA1 ALA 127 HA -0.15 0.17 0.98 -0.75 4.34 4.58 1sgcA1 ALA 127 HB3 -0.10 -0.02 0.05 -0.04 1.41 1.29 1sgcA1 GLY 128 H -0.05 0.80 0.36 -0.55 8.43 8.99 1sgcA1 GLY 128 HA2 0.00 0.14 0.51 -0.51 4.01 4.16 1sgcA1 GLY 128 HA3 0.02 0.04 0.37 -0.51 4.01 3.92 1sgcA1 ASN 129 H 0.05 0.23 0.17 -0.55 8.53 8.43 1sgcA1 ASN 129 HA 0.04 0.08 0.89 -0.75 4.76 5.02 1sgcA1 ASN 129 HB2 0.06 0.02 0.11 -0.04 2.88 3.03 1sgcA1 ASN 129 HB3 0.06 0.09 0.06 -0.04 2.79 2.96 1sgcA1 ASN 129 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 1sgcA1 ASN 129 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1sgcA1 ALA 130 H 0.04 0.09 0.17 -0.55 8.40 8.16 1sgcA1 ALA 130 HA -0.06 0.09 0.47 -0.75 4.34 4.09 1sgcA1 ALA 130 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 1sgcA1 PHE 131 H -0.34 0.22 0.17 -0.55 8.34 7.83 1sgcA1 PHE 131 HA 0.01 0.14 0.72 -0.75 4.62 4.73 1sgcA1 PHE 131 HB2 0.00 0.05 0.06 -0.04 3.15 3.22 1sgcA1 PHE 131 HB3 0.00 0.08 -0.09 -0.04 3.06 3.01 1sgcA1 PHE 131 HD2 -0.01 0.16 -0.20 -0.04 7.28 7.19 1sgcA1 PHE 131 HE2 -0.01 0.04 -0.09 -0.04 7.38 7.28 1sgcA1 PHE 131 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1sgcA1 VAL 132 H 0.16 0.15 0.06 -0.55 8.24 8.06 1sgcA1 VAL 132 HA 0.01 0.04 0.41 -0.75 4.13 3.83 1sgcA1 VAL 132 HB 0.08 -0.00 0.10 -0.04 2.12 2.26 1sgcA1 VAL 132 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 1sgcA1 VAL 132 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.76 1sgcA1 GLY 133 H -0.03 0.73 0.37 -0.55 8.43 8.95 1sgcA1 GLY 133 HA2 -0.01 0.02 0.34 -0.51 4.01 3.86 1sgcA1 GLY 133 HA3 0.06 0.10 0.60 -0.51 4.01 4.27 1sgcA1 GLN 134 H -0.29 0.40 -0.02 -0.55 8.47 8.01 1sgcA1 GLN 134 HA -0.29 0.08 0.61 -0.75 4.36 4.01 1sgcA1 GLN 134 HB2 -1.69 0.03 0.13 -0.04 2.15 0.58 1sgcA1 GLN 134 HB3 -0.53 -0.12 0.13 -0.04 2.02 1.46 1sgcA1 GLN 134 HG2 -0.36 0.19 -0.26 -0.04 2.40 1.92 1sgcA1 GLN 134 HG3 -0.62 0.01 0.04 -0.04 2.39 1.78 1sgcA1 GLN 134 HE21 -0.04 0.02 -0.08 -0.04 6.97 6.83 1sgcA1 GLN 134 HE22 -0.08 0.05 -0.03 -0.04 7.69 7.58 1sgcA1 ALA 135 H -0.12 0.13 0.24 -0.55 8.40 8.10 1sgcA1 ALA 135 HA -0.11 0.21 0.72 -0.75 4.34 4.41 1sgcA1 ALA 135 HB3 -0.06 0.00 0.17 -0.04 1.41 1.48 1sgcA1 VAL 136 H -0.16 0.62 0.36 -0.55 8.24 8.51 1sgcA1 VAL 136 HA -0.25 0.23 0.97 -0.75 4.13 4.34 1sgcA1 VAL 136 HB -0.28 0.05 0.01 -0.04 2.12 1.86 1sgcA1 VAL 136 HG13 -0.23 -0.01 -0.35 -0.04 0.97 0.34 1sgcA1 VAL 136 HG23 -0.21 -0.02 -0.33 -0.04 0.95 0.34 1sgcA1 GLN 137 H -0.54 0.55 0.40 -0.55 8.47 8.33 1sgcA1 GLN 137 HA -0.24 0.27 1.12 -0.75 4.36 4.76 1sgcA1 GLN 137 HB2 -1.37 -0.05 -0.01 -0.04 2.15 0.69 1sgcA1 GLN 137 HB3 -0.38 0.06 -0.05 -0.04 2.02 1.61 1sgcA1 GLN 137 HG2 -0.18 0.07 -0.04 -0.04 2.40 2.21 1sgcA1 GLN 137 HG3 -0.28 -0.09 -0.41 -0.04 2.39 1.56 1sgcA1 GLN 137 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.84 1sgcA1 GLN 137 HE22 -0.05 0.03 -0.12 -0.04 7.69 7.50 1sgcA1 ARG 138 H -0.08 0.69 0.41 -0.55 8.46 8.92 1sgcA1 ARG 138 HA 0.07 0.38 0.97 -0.75 4.34 5.00 1sgcA1 ARG 138 HB2 -0.03 -0.09 -0.25 -0.04 1.90 1.49 1sgcA1 ARG 138 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.72 1sgcA1 ARG 138 HG2 0.12 0.08 -0.32 -0.04 1.67 1.51 1sgcA1 ARG 138 HG3 0.24 0.02 -0.20 -0.04 1.67 1.69 1sgcA1 ARG 138 HD2 0.19 -0.08 -0.24 -0.04 3.22 3.05 1sgcA1 ARG 138 HD3 0.33 -0.06 -0.29 -0.04 3.22 3.17 1sgcA1 SER 139 H 0.20 0.53 0.28 -0.55 8.46 8.92 1sgcA1 SER 139 HA 0.14 0.29 0.93 -0.75 4.49 5.09 1sgcA1 SER 139 HB2 0.26 -0.04 -0.06 -0.04 3.95 4.06 1sgcA1 SER 139 HB3 0.13 -0.15 0.05 -0.04 3.93 3.92 1sgcA1 GLY 140 H -0.02 0.62 0.26 -0.55 8.43 8.74 1sgcA1 GLY 140 HA2 0.06 0.11 0.72 -0.51 4.01 4.40 1sgcA1 GLY 140 HA3 0.01 -0.09 0.31 -0.51 4.01 3.73 1sgcA1 SER 141 H 0.03 0.20 0.08 -0.55 8.46 8.22 1sgcA1 SER 141 HA 0.01 0.10 0.30 -0.75 4.49 4.15 1sgcA1 SER 141 HB2 0.10 -0.04 0.14 -0.04 3.95 4.11 1sgcA1 SER 141 HB3 0.12 0.06 -0.04 -0.04 3.93 4.03 1sgcA1 THR 142 H -0.05 -0.06 -0.37 -0.55 8.28 7.24 1sgcA1 THR 142 HA -0.04 0.24 0.77 -0.75 4.39 4.61 1sgcA1 THR 142 HB -0.03 -0.16 -0.10 -0.04 4.32 3.99 1sgcA1 THR 142 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.02 1sgcA1 THR 143 H -0.09 -0.05 -0.08 -0.55 8.28 7.51 1sgcA1 THR 143 HA -0.10 0.22 0.69 -0.75 4.39 4.45 1sgcA1 THR 143 HB -0.05 0.05 -0.03 -0.04 4.32 4.25 1sgcA1 THR 143 HG23 -0.04 -0.03 -0.20 -0.04 1.22 0.91 1sgcA1 GLY 156 H -0.39 0.34 -0.20 -0.55 8.43 7.63 1sgcA1 GLY 156 HA2 -1.39 0.05 0.29 -0.51 4.01 2.46 1sgcA1 GLY 156 HA3 -0.38 0.11 0.56 -0.51 4.01 3.79 1sgcA1 LEU 157 H -0.05 0.21 0.21 -0.55 8.37 8.19 1sgcA1 LEU 157 HA 0.05 0.33 1.06 -0.75 4.35 5.03 1sgcA1 LEU 157 HB2 0.10 -0.03 0.01 -0.04 1.64 1.68 1sgcA1 LEU 157 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 1sgcA1 LEU 157 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 1sgcA1 LEU 157 HD13 0.16 0.06 -0.05 -0.04 0.93 1.06 1sgcA1 LEU 157 HD23 0.04 -0.04 -0.02 -0.04 0.89 0.83 1sgcA1 ARG 158 H -0.00 0.60 0.38 -0.55 8.46 8.89 1sgcA1 ARG 158 HA -0.03 0.15 0.72 -0.75 4.34 4.43 1sgcA1 ARG 158 HB2 -0.01 -0.01 -0.05 -0.04 1.90 1.79 1sgcA1 ARG 158 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.78 1sgcA1 ARG 158 HG2 -0.03 0.02 -0.72 -0.04 1.67 0.89 1sgcA1 ARG 158 HG3 -0.02 -0.07 -0.20 -0.04 1.67 1.33 1sgcA1 ARG 158 HD2 -0.02 -0.08 0.04 -0.04 3.22 3.12 1sgcA1 ARG 158 HD3 -0.03 0.08 0.22 -0.04 3.22 3.46 1sgcA1 SER 159 H -0.04 0.23 0.23 -0.55 8.46 8.33 1sgcA1 SER 159 HA -0.11 0.20 1.01 -0.75 4.49 4.84 1sgcA1 SER 159 HB2 -0.10 0.12 0.17 -0.04 3.95 4.10 1sgcA1 SER 159 HB3 -0.08 -0.05 -0.26 -0.04 3.93 3.51 1sgcA1 GLY 160 H -0.11 0.62 0.33 -0.55 8.43 8.73 1sgcA1 GLY 160 HA2 -0.06 0.08 0.30 -0.51 4.01 3.82 1sgcA1 GLY 160 HA3 -0.06 0.00 0.41 -0.51 4.01 3.84 1sgcA1 SER 161 H -0.07 0.16 0.18 -0.55 8.46 8.19 1sgcA1 SER 161 HA -0.12 0.43 0.80 -0.75 4.49 4.84 1sgcA1 SER 161 HB2 -0.08 0.06 -0.19 -0.04 3.95 3.71 1sgcA1 SER 161 HB3 -0.07 0.05 -0.26 -0.04 3.93 3.62 1sgcA1 VAL 162 H -0.15 0.54 0.24 -0.55 8.24 8.32 1sgcA1 VAL 162 HA -0.08 0.13 0.73 -0.75 4.13 4.16 1sgcA1 VAL 162 HB -0.16 -0.02 0.34 -0.04 2.12 2.24 1sgcA1 VAL 162 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.66 1sgcA1 VAL 162 HG23 -0.19 0.01 -0.01 -0.04 0.95 0.71 1sgcA1 THR 163 H -0.04 0.54 0.40 -0.55 8.28 8.63 1sgcA1 THR 163 HA -0.01 0.15 0.91 -0.75 4.39 4.69 1sgcA1 THR 163 HB -0.01 0.02 0.07 -0.04 4.32 4.36 1sgcA1 THR 163 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 1sgcA1 GLY 164 H 0.02 0.42 0.28 -0.55 8.43 8.60 1sgcA1 GLY 164 HA2 0.04 0.10 0.57 -0.51 4.01 4.22 1sgcA1 GLY 164 HA3 0.06 0.07 0.29 -0.51 4.01 3.92 1sgcA1 LEU 165 H 0.06 0.29 0.20 -0.55 8.37 8.38 1sgcA1 LEU 165 HA 0.09 0.12 0.91 -0.75 4.35 4.71 1sgcA1 LEU 165 HB2 0.06 0.04 -0.01 -0.04 1.64 1.69 1sgcA1 LEU 165 HB3 0.07 0.02 0.04 -0.04 1.64 1.72 1sgcA1 LEU 165 HG 0.06 -0.10 -0.38 -0.04 1.64 1.18 1sgcA1 LEU 165 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 1sgcA1 LEU 165 HD23 0.05 0.02 -0.16 -0.04 0.89 0.76 1sgcA1 ASN 166 H 0.09 0.16 -0.09 -0.55 8.53 8.15 1sgcA1 ASN 166 HA 0.08 -0.10 0.20 -0.75 4.76 4.19 1sgcA1 ASN 166 HB2 0.06 -0.04 -0.17 -0.04 2.88 2.69 1sgcA1 ASN 166 HB3 0.05 0.11 0.06 -0.04 2.79 2.98 1sgcA1 ASN 166 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 1sgcA1 ASN 166 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1sgcA1 ALA 167 H 0.12 0.63 -0.20 -0.55 8.40 8.40 1sgcA1 ALA 167 HA 0.04 0.12 0.56 -0.75 4.34 4.31 1sgcA1 ALA 167 HB3 0.17 0.02 -0.14 -0.04 1.41 1.42 1sgcA1 THR 168 H -0.04 0.20 0.19 -0.55 8.28 8.08 1sgcA1 THR 168 HA -0.19 0.22 0.88 -0.75 4.39 4.55 1sgcA1 THR 168 HB -0.04 -0.01 0.17 -0.04 4.32 4.40 1sgcA1 THR 168 HG23 -0.18 0.00 -0.14 -0.04 1.22 0.86 1sgcA1 VAL 169 H -0.45 0.74 0.27 -0.55 8.24 8.25 1sgcA1 VAL 169 HA -0.53 0.19 1.02 -0.75 4.13 4.06 1sgcA1 VAL 169 HB -0.79 -0.05 -0.04 -0.04 2.12 1.20 1sgcA1 VAL 169 HG13 -0.86 0.01 -0.21 -0.04 0.97 -0.14 1sgcA1 VAL 169 HG23 -1.03 0.03 -0.39 -0.04 0.95 -0.49 1sgcA1 ASN 170 H -0.38 0.25 0.11 -0.55 8.53 7.97 1sgcA1 ASN 170 HA -0.28 0.09 0.79 -0.75 4.76 4.61 1sgcA1 ASN 170 HB2 -0.17 0.03 0.02 -0.04 2.88 2.72 1sgcA1 ASN 170 HB3 -0.15 0.03 0.16 -0.04 2.79 2.80 1sgcA1 ASN 170 HD21 -0.05 0.03 -0.03 -0.04 7.03 6.94 1sgcA1 ASN 170 HD22 -0.07 0.03 -0.02 -0.04 7.74 7.64 1sgcA1 TYR 171 H -0.12 0.79 0.22 -0.55 8.29 8.63 1sgcA1 TYR 171 HA -0.05 0.16 0.77 -0.75 4.56 4.68 1sgcA1 TYR 171 HB2 0.00 0.24 -0.03 -0.04 3.06 3.22 1sgcA1 TYR 171 HB3 -0.01 -0.08 0.14 -0.04 2.98 3.00 1sgcA1 TYR 171 HD2 0.01 0.08 -0.14 -0.04 7.15 7.05 1sgcA1 TYR 171 HE2 0.04 -0.05 -0.14 -0.04 6.85 6.66 1sgcA1 GLY 172 H -0.01 0.06 -0.39 -0.55 8.43 7.55 1sgcA1 GLY 172 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 1sgcA1 GLY 172 HA3 0.03 0.05 0.38 -0.51 4.01 3.96 1sgcA1 SER 173 H 0.03 0.15 0.22 -0.55 8.46 8.31 1sgcA1 SER 173 HA 0.02 0.07 0.43 -0.75 4.49 4.25 1sgcA1 SER 173 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1sgcA1 SER 173 HB3 0.01 -0.01 0.13 -0.04 3.93 4.03 1sgcA1 SER 174 H 0.07 0.33 -0.32 -0.55 8.46 7.99 1sgcA1 SER 174 HA 0.12 0.11 0.50 -0.75 4.49 4.47 1sgcA1 SER 174 HB2 0.14 0.07 0.03 -0.04 3.95 4.14 1sgcA1 SER 174 HB3 0.31 -0.04 0.04 -0.04 3.93 4.19 1sgcA1 GLY 175 H 0.05 0.37 -0.45 -0.55 8.43 7.86 1sgcA1 GLY 175 HA2 -0.05 0.05 0.25 -0.51 4.01 3.75 1sgcA1 GLY 175 HA3 -0.11 0.21 0.74 -0.51 4.01 4.34 1sgcA1 ILE 176 H -0.16 0.21 0.19 -0.55 8.25 7.95 1sgcA1 ILE 176 HA -0.31 0.25 0.99 -0.75 4.18 4.35 1sgcA1 ILE 176 HB -0.25 -0.01 0.12 -0.04 1.89 1.71 1sgcA1 ILE 176 HG12 -0.07 0.05 -0.02 -0.04 1.49 1.41 1sgcA1 ILE 176 HG13 -0.15 -0.01 -0.06 -0.04 1.21 0.95 1sgcA1 ILE 176 HG23 -0.54 0.01 -0.20 -0.04 0.93 0.17 1sgcA1 ILE 176 HD13 -0.08 -0.00 -0.21 -0.04 0.88 0.55 1sgcA1 VAL 177 H -0.46 0.71 0.37 -0.55 8.24 8.32 1sgcA1 VAL 177 HA -0.28 0.14 0.84 -0.75 4.13 4.08 1sgcA1 VAL 177 HB -0.02 0.11 -0.10 -0.04 2.12 2.06 1sgcA1 VAL 177 HG13 0.08 -0.02 -0.28 -0.04 0.97 0.71 1sgcA1 VAL 177 HG23 -0.13 -0.00 -0.11 -0.04 0.95 0.67 1sgcA1 TYR 178 H -0.03 0.67 0.30 -0.55 8.29 8.67 1sgcA1 TYR 178 HA -0.06 0.10 0.96 -0.75 4.56 4.81 1sgcA1 TYR 178 HB2 -0.02 0.06 0.01 -0.04 3.06 3.07 1sgcA1 TYR 178 HB3 -0.02 -0.02 0.01 -0.04 2.98 2.91 1sgcA1 TYR 178 HD2 -0.05 0.02 -0.00 -0.04 7.15 7.08 1sgcA1 TYR 178 HE2 -0.06 0.01 -0.06 -0.04 6.85 6.70 1sgcA1 GLY 179 H 0.13 0.19 -0.07 -0.55 8.43 8.13 1sgcA1 GLY 179 HA2 0.09 -0.05 0.20 -0.51 4.01 3.74 1sgcA1 GLY 179 HA3 0.10 0.06 0.38 -0.51 4.01 4.05 1sgcA1 MET 180 H 0.07 0.58 -0.02 -0.55 8.47 8.55 1sgcA1 MET 180 HA 0.16 0.21 0.60 -0.75 4.52 4.74 1sgcA1 MET 180 HB2 0.10 -0.01 -0.13 -0.04 2.15 2.07 1sgcA1 MET 180 HB3 0.23 -0.03 -0.12 -0.04 2.03 2.07 1sgcA1 MET 180 HG2 0.02 -0.03 -0.58 -0.04 2.63 2.00 1sgcA1 MET 180 HG3 -0.06 -0.06 -0.30 -0.04 2.56 2.10 1sgcA1 MET 180 HE3 0.18 -0.04 -0.34 -0.04 2.10 1.86 1sgcA1 ILE 181 H 0.22 0.69 0.38 -0.55 8.25 8.99 1sgcA1 ILE 181 HA 0.13 0.05 0.73 -0.75 4.18 4.34 1sgcA1 ILE 181 HB 0.25 -0.09 0.06 -0.04 1.89 2.07 1sgcA1 ILE 181 HG12 0.08 -0.02 0.08 -0.04 1.49 1.59 1sgcA1 ILE 181 HG13 0.14 0.05 0.14 -0.04 1.21 1.49 1sgcA1 ILE 181 HG23 0.03 0.01 -0.14 -0.04 0.93 0.78 1sgcA1 ILE 181 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 1sgcA1 GLN 182 H 0.10 0.75 0.36 -0.55 8.47 9.12 1sgcA1 GLN 182 HA -0.16 0.32 1.00 -0.75 4.36 4.76 1sgcA1 GLN 182 HB2 0.25 -0.00 -0.18 -0.04 2.15 2.18 1sgcA1 GLN 182 HB3 0.07 -0.11 0.04 -0.04 2.02 1.98 1sgcA1 GLN 182 HG2 -0.14 -0.03 -0.22 -0.04 2.40 1.96 1sgcA1 GLN 182 HG3 -0.63 0.08 0.01 -0.04 2.39 1.81 1sgcA1 GLN 182 HE21 0.13 0.03 -0.09 -0.04 6.97 6.99 1sgcA1 GLN 182 HE22 0.16 -0.05 -0.13 -0.04 7.69 7.63 1sgcA1 THR 183 H -0.18 0.77 0.41 -0.55 8.28 8.73 1sgcA1 THR 183 HA -0.06 0.04 1.09 -0.75 4.39 4.71 1sgcA1 THR 183 HB -0.07 0.06 -0.03 -0.04 4.32 4.23 1sgcA1 THR 183 HG23 -0.09 0.01 -0.36 -0.04 1.22 0.73 1sgcA1 ASN 184 H -0.06 0.39 0.23 -0.55 8.53 8.55 1sgcA1 ASN 184 HA -0.06 0.25 0.88 -0.75 4.76 5.08 1sgcA1 ASN 184 HB2 -0.03 0.06 0.21 -0.04 2.88 3.07 1sgcA1 ASN 184 HB3 -0.04 -0.02 0.06 -0.04 2.79 2.74 1sgcA1 ASN 184 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.97 1sgcA1 ASN 184 HD22 -0.03 0.03 0.03 -0.04 7.74 7.74 1sgcA1 VAL 190 H -0.01 -0.04 -0.42 -0.55 8.24 7.22 1sgcA1 VAL 190 HA -0.02 0.19 0.69 -0.75 4.13 4.23 1sgcA1 VAL 190 HB 0.06 -0.05 -0.24 -0.04 2.12 1.85 1sgcA1 VAL 190 HG13 -0.00 0.09 -0.30 -0.04 0.97 0.73 1sgcA1 VAL 190 HG23 -0.07 -0.01 -0.36 -0.04 0.95 0.46 1sgcA1 CYS 191 H -0.01 0.13 0.02 -0.55 8.50 8.09 1sgcA1 CYS 191 HA -0.01 0.14 0.25 -0.75 4.58 4.21 1sgcA1 CYS 191 HB2 -0.01 -0.04 -0.46 -0.04 2.97 2.42 1sgcA1 CYS 191 HB3 -0.01 0.00 -0.05 -0.04 2.97 2.88 1sgcA1 ALA 192 H -0.00 0.34 -0.09 -0.55 8.40 8.11 1sgcA1 ALA 192 HA 0.00 0.08 0.25 -0.75 4.34 3.92 1sgcA1 ALA 192 HB3 0.01 0.03 -0.24 -0.04 1.41 1.17 1sgcA1 GLN 192 H -0.01 0.17 0.05 -0.55 8.47 8.14 1sgcA1 GLN 192 HA -0.01 0.22 0.57 -0.75 4.36 4.39 1sgcA1 GLN 192 HB2 -0.02 -0.01 -0.07 -0.04 2.15 2.02 1sgcA1 GLN 192 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 1sgcA1 GLN 192 HG2 -0.01 0.16 0.02 -0.04 2.40 2.52 1sgcA1 GLN 192 HG3 -0.01 -0.16 -0.72 -0.04 2.39 1.46 1sgcA1 GLN 192 HE21 -0.02 0.04 -0.06 -0.04 6.97 6.90 1sgcA1 GLN 192 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.65 1sgcA1 PRO 192 HA -0.00 -0.02 0.46 -0.51 4.44 4.37 1sgcA1 PRO 192 HB2 -0.01 0.07 0.07 -0.04 2.28 2.37 1sgcA1 PRO 192 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1sgcA1 PRO 192 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1sgcA1 PRO 192 HG3 -0.02 0.06 0.08 -0.04 2.03 2.11 1sgcA1 PRO 192 HD2 -0.01 0.12 0.19 -0.04 3.68 3.95 1sgcA1 PRO 192 HD3 -0.01 0.18 0.20 -0.04 3.65 3.97 1sgcA1 GLY 193 H 0.02 0.12 0.20 -0.55 8.43 8.23 1sgcA1 GLY 193 HA2 0.03 0.28 0.33 -0.51 4.01 4.14 1sgcA1 GLY 193 HA3 0.01 0.18 0.65 -0.51 4.01 4.35 1sgcA1 ASP 194 H 0.01 0.58 -0.15 -0.55 8.40 8.29 1sgcA1 ASP 194 HA 0.01 -0.03 0.47 -0.75 4.63 4.33 1sgcA1 ASP 194 HB2 0.00 0.17 0.05 -0.04 2.71 2.89 1sgcA1 ASP 194 HB3 0.02 0.03 -0.04 -0.04 2.70 2.68 1sgcA1 SER 195 H 0.02 -0.01 -0.17 -0.55 8.46 7.76 1sgcA1 SER 195 HA 0.02 0.05 0.36 -0.75 4.49 4.17 1sgcA1 SER 195 HB2 0.06 -0.02 0.06 -0.04 3.95 4.01 1sgcA1 SER 195 HB3 -0.04 0.03 0.02 -0.04 3.93 3.91 1sgcA1 GLY 196 H -0.01 0.70 0.36 -0.55 8.43 8.93 1sgcA1 GLY 196 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.83 1sgcA1 GLY 196 HA3 -0.10 0.04 0.73 -0.51 4.01 4.16 1sgcA1 GLY 197 H 0.01 0.28 -0.22 -0.55 8.43 7.95 1sgcA1 GLY 197 HA2 -0.06 0.27 0.16 -0.51 4.01 3.87 1sgcA1 GLY 197 HA3 0.02 0.22 0.44 -0.51 4.01 4.18 1sgcA1 SER 198 H -0.09 0.16 0.36 -0.55 8.46 8.34 1sgcA1 SER 198 HA -0.17 0.13 0.74 -0.75 4.49 4.44 1sgcA1 SER 198 HB2 0.06 -0.11 0.10 -0.04 3.95 3.95 1sgcA1 SER 198 HB3 -0.25 -0.00 -0.02 -0.04 3.93 3.62 1sgcA1 LEU 199 H 0.33 0.48 0.37 -0.55 8.37 9.01 1sgcA1 LEU 199 HA -0.03 0.30 0.82 -0.75 4.35 4.67 1sgcA1 LEU 199 HB2 -0.41 0.01 -0.18 -0.04 1.64 1.02 1sgcA1 LEU 199 HB3 -0.05 -0.19 0.06 -0.04 1.64 1.42 1sgcA1 LEU 199 HG -0.27 0.06 -0.10 -0.04 1.64 1.29 1sgcA1 LEU 199 HD13 -0.73 0.04 -0.22 -0.04 0.93 -0.01 1sgcA1 LEU 199 HD23 -0.51 -0.03 -0.23 -0.04 0.89 0.08 1sgcA1 PHE 200 H -0.24 0.64 0.31 -0.55 8.34 8.50 1sgcA1 PHE 200 HA 0.05 0.09 0.71 -0.75 4.62 4.72 1sgcA1 PHE 200 HB2 0.10 0.17 -0.15 -0.04 3.15 3.23 1sgcA1 PHE 200 HB3 0.29 -0.04 -0.20 -0.04 3.06 3.07 1sgcA1 PHE 200 HD2 0.06 0.11 -0.36 -0.04 7.28 7.06 1sgcA1 PHE 200 HE2 0.02 -0.02 -0.25 -0.04 7.38 7.10 1sgcA1 PHE 200 HZ 0.01 0.01 -0.21 -0.04 7.32 7.09 1sgcA1 ALA 201 H 0.15 0.69 -0.00 -0.55 8.40 8.70 1sgcA1 ALA 201 HA -0.13 0.11 0.84 -0.75 4.34 4.41 1sgcA1 ALA 201 HB3 -0.06 0.00 0.05 -0.04 1.41 1.37 1sgcA1 GLY 202 H 0.08 0.16 0.01 -0.55 8.43 8.13 1sgcA1 GLY 202 HA2 0.14 0.06 0.29 -0.51 4.01 3.99 1sgcA1 GLY 202 HA3 0.09 0.03 0.40 -0.51 4.01 4.02 1sgcA1 SER 207 H 0.08 0.12 0.22 -0.55 8.46 8.33 1sgcA1 SER 207 HA 0.07 0.32 0.74 -0.75 4.49 4.86 1sgcA1 SER 207 HB2 0.03 -0.00 0.19 -0.04 3.95 4.13 1sgcA1 SER 207 HB3 0.05 -0.02 0.11 -0.04 3.93 4.03 1sgcA1 THR 208 H 0.10 0.42 -0.45 -0.55 8.28 7.81 1sgcA1 THR 208 HA -0.01 0.19 0.71 -0.75 4.39 4.53 1sgcA1 THR 208 HB 0.04 0.08 0.06 -0.04 4.32 4.46 1sgcA1 THR 208 HG23 0.01 0.00 -0.36 -0.04 1.22 0.83 1sgcA1 ALA 209 H -0.14 0.72 0.37 -0.55 8.40 8.80 1sgcA1 ALA 209 HA -0.09 0.08 0.67 -0.75 4.34 4.25 1sgcA1 ALA 209 HB3 -1.02 -0.00 0.10 -0.04 1.41 0.44 1sgcA1 LEU 210 H 0.15 0.66 0.48 -0.55 8.37 9.10 1sgcA1 LEU 210 HA -0.01 0.25 1.15 -0.75 4.35 5.00 1sgcA1 LEU 210 HB2 -0.01 0.02 -0.18 -0.04 1.64 1.44 1sgcA1 LEU 210 HB3 -0.01 -0.11 -0.07 -0.04 1.64 1.41 1sgcA1 LEU 210 HG 0.02 0.10 -0.49 -0.04 1.64 1.22 1sgcA1 LEU 210 HD13 -0.09 -0.01 -0.30 -0.04 0.93 0.49 1sgcA1 LEU 210 HD23 -0.01 0.01 -0.44 -0.04 0.89 0.42 1sgcA1 GLY 211 H 0.28 0.48 0.43 -0.55 8.43 9.08 1sgcA1 GLY 211 HA2 0.21 0.16 0.76 -0.51 4.01 4.64 1sgcA1 GLY 211 HA3 0.21 -0.03 0.22 -0.51 4.01 3.90 1sgcA1 LEU 212 H 0.29 0.44 0.27 -0.55 8.37 8.83 1sgcA1 LEU 212 HA 0.19 0.40 0.75 -0.75 4.35 4.94 1sgcA1 LEU 212 HB2 0.19 -0.05 0.14 -0.04 1.64 1.88 1sgcA1 LEU 212 HB3 0.11 0.02 -0.04 -0.04 1.64 1.69 1sgcA1 LEU 212 HG 0.27 -0.12 -0.36 -0.04 1.64 1.39 1sgcA1 LEU 212 HD13 0.18 0.03 -0.02 -0.04 0.93 1.08 1sgcA1 LEU 212 HD23 0.13 0.03 -0.10 -0.04 0.89 0.92 1sgcA1 THR 213 H 0.16 0.54 0.06 -0.55 8.28 8.49 1sgcA1 THR 213 HA -0.29 0.08 0.32 -0.75 4.39 3.75 1sgcA1 THR 213 HB 0.04 -0.23 0.16 -0.04 4.32 4.24 1sgcA1 THR 213 HG23 -0.08 0.00 -0.31 -0.04 1.22 0.78 1sgcA1 SER 214 H -0.18 0.54 0.41 -0.55 8.46 8.68 1sgcA1 SER 214 HA 0.20 0.07 0.90 -0.75 4.49 4.90 1sgcA1 SER 214 HB2 0.16 -0.01 -0.02 -0.04 3.95 4.04 1sgcA1 SER 214 HB3 0.15 0.11 0.04 -0.04 3.93 4.19 1sgcA1 GLY 215 H 0.05 0.34 0.30 -0.55 8.43 8.57 1sgcA1 GLY 215 HA2 -0.01 0.08 0.35 -0.51 4.01 3.91 1sgcA1 GLY 215 HA3 0.07 0.07 0.32 -0.51 4.01 3.97 1sgcA1 GLY 216 H 0.19 0.31 0.15 -0.55 8.43 8.53 1sgcA1 GLY 216 HA2 0.44 -0.04 0.24 -0.51 4.01 4.14 1sgcA1 GLY 216 HA3 0.11 0.35 0.74 -0.51 4.01 4.71 1sgcA1 SER 217 H 0.06 0.63 0.35 -0.55 8.46 8.96 1sgcA1 SER 217 HA 0.05 0.12 0.78 -0.75 4.49 4.69 1sgcA1 SER 217 HB2 0.05 0.01 0.10 -0.04 3.95 4.06 1sgcA1 SER 217 HB3 0.09 0.04 -0.08 -0.04 3.93 3.94 1sgcA1 GLY 218 H 0.02 0.10 0.19 -0.55 8.43 8.19 1sgcA1 GLY 218 HA2 0.01 0.01 0.37 -0.51 4.01 3.88 1sgcA1 GLY 218 HA3 0.01 0.23 0.63 -0.51 4.01 4.36 1sgcA1 ASN 219 H -0.00 0.55 0.09 -0.55 8.53 8.63 1sgcA1 ASN 219 HA -0.00 0.36 0.50 -0.75 4.76 4.86 1sgcA1 ASN 219 HB2 -0.01 -0.09 0.12 -0.04 2.88 2.87 1sgcA1 ASN 219 HB3 -0.00 0.22 -0.07 -0.04 2.79 2.89 1sgcA1 ASN 219 HD21 -0.00 0.06 -0.05 -0.04 7.03 6.99 1sgcA1 ASN 219 HD22 0.00 0.11 -0.31 -0.04 7.74 7.49 1sgcA1 CYS 220 H -0.01 0.22 0.02 -0.55 8.50 8.18 1sgcA1 CYS 220 HA -0.01 0.12 0.41 -0.75 4.58 4.35 1sgcA1 CYS 220 HB2 -0.02 0.00 -0.00 -0.04 2.97 2.91 1sgcA1 CYS 220 HB3 -0.02 0.12 0.05 -0.04 2.97 3.08 1sgcA1 ARG 221 H -0.01 -0.05 -0.31 -0.55 8.46 7.54 1sgcA1 ARG 221 HA -0.01 0.27 0.83 -0.75 4.34 4.68 1sgcA1 THR 222 H -0.01 -0.08 0.02 -0.55 8.28 7.66 1sgcA1 THR 222 HA -0.00 0.17 0.64 -0.75 4.39 4.44 1sgcA1 THR 222 HB -0.00 0.02 0.12 -0.04 4.32 4.42 1sgcA1 THR 222 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16 1sgcA1 GLY 223 H -0.01 -0.06 -0.18 -0.55 8.43 7.64 1sgcA1 GLY 223 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.77 1sgcA1 GLY 223 HA3 -0.01 0.13 0.48 -0.51 4.01 4.10 1sgcA1 GLY 224 H -0.01 0.29 0.07 -0.55 8.43 8.23 1sgcA1 GLY 224 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1sgcA1 GLY 224 HA3 -0.01 0.25 0.48 -0.51 4.01 4.22 1sgcA1 THR 225 H -0.01 0.24 0.21 -0.55 8.28 8.17 1sgcA1 THR 225 HA -0.12 0.28 0.90 -0.75 4.39 4.70 1sgcA1 THR 225 HB -0.02 -0.11 0.12 -0.04 4.32 4.28 1sgcA1 THR 225 HG23 -0.34 -0.00 -0.07 -0.04 1.22 0.77 1sgcA1 THR 226 H -0.23 0.52 0.31 -0.55 8.28 8.34 1sgcA1 THR 226 HA -0.16 0.22 0.92 -0.75 4.39 4.62 1sgcA1 THR 226 HB -0.22 -0.06 -0.05 -0.04 4.32 3.95 1sgcA1 THR 226 HG23 -0.02 -0.03 -0.47 -0.04 1.22 0.65 1sgcA1 PHE 227 H -0.03 0.75 0.33 -0.55 8.34 8.83 1sgcA1 PHE 227 HA 0.06 0.47 1.03 -0.75 4.62 5.42 1sgcA1 PHE 227 HB2 0.02 -0.10 -0.04 -0.04 3.15 2.98 1sgcA1 PHE 227 HB3 0.02 -0.00 -0.11 -0.04 3.06 2.93 1sgcA1 PHE 227 HD2 0.02 0.03 -0.34 -0.04 7.28 6.95 1sgcA1 PHE 227 HE2 -0.00 -0.01 -0.19 -0.04 7.38 7.14 1sgcA1 PHE 227 HZ -0.01 0.02 -0.14 -0.04 7.32 7.15 1sgcA1 TYR 228 H 0.35 0.61 0.27 -0.55 8.29 8.97 1sgcA1 TYR 228 HA 0.16 0.22 1.05 -0.75 4.56 5.24 1sgcA1 TYR 228 HB2 0.10 -0.08 -0.11 -0.04 3.06 2.92 1sgcA1 TYR 228 HB3 0.12 -0.06 -0.16 -0.04 2.98 2.84 1sgcA1 TYR 228 HD2 0.06 0.04 -0.49 -0.04 7.15 6.72 1sgcA1 TYR 228 HE2 -0.01 0.04 -0.34 -0.04 6.85 6.50 1sgcA1 GLN 229 H 0.22 0.70 0.32 -0.55 8.47 9.16 1sgcA1 GLN 229 HA 0.20 0.15 0.67 -0.75 4.36 4.62 1sgcA1 GLN 229 HB2 0.21 -0.05 0.11 -0.04 2.15 2.38 1sgcA1 GLN 229 HB3 0.22 0.05 0.23 -0.04 2.02 2.48 1sgcA1 GLN 229 HG2 0.39 0.03 -0.21 -0.04 2.40 2.57 1sgcA1 GLN 229 HG3 0.27 0.07 -0.33 -0.04 2.39 2.36 1sgcA1 GLN 229 HE21 0.26 -0.01 0.04 -0.04 6.97 7.22 1sgcA1 GLN 229 HE22 0.23 0.38 0.03 -0.04 7.69 8.30 1sgcA1 PRO 230 HA 0.12 0.19 0.67 -0.51 4.44 4.91 1sgcA1 PRO 230 HB2 0.09 -0.11 0.20 -0.04 2.28 2.43 1sgcA1 PRO 230 HB3 0.08 0.03 0.24 -0.04 2.02 2.34 1sgcA1 PRO 230 HG2 0.11 0.15 0.25 -0.04 2.03 2.50 1sgcA1 PRO 230 HG3 0.12 -0.03 0.23 -0.04 2.03 2.32 1sgcA1 PRO 230 HD2 0.16 0.08 0.30 -0.04 3.68 4.18 1sgcA1 PRO 230 HD3 0.17 0.23 0.48 -0.04 3.65 4.49 1sgcA1 VAL 231 H 0.09 0.63 0.27 -0.55 8.24 8.68 1sgcA1 VAL 231 HA 0.09 0.09 0.44 -0.75 4.13 4.00 1sgcA1 VAL 231 HB 0.14 0.00 -0.33 -0.04 2.12 1.89 1sgcA1 VAL 231 HG13 -0.13 0.02 -0.27 -0.04 0.97 0.55 1sgcA1 VAL 231 HG23 0.08 0.00 -0.11 -0.04 0.95 0.88 1sgcA1 THR 232 H 0.01 0.20 -0.08 -0.55 8.28 7.86 1sgcA1 THR 232 HA -0.04 0.10 0.50 -0.75 4.39 4.20 1sgcA1 THR 232 HB -0.02 0.05 -0.01 -0.04 4.32 4.31 1sgcA1 THR 232 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.11 1sgcA1 GLU 233 H 0.01 0.19 -0.32 -0.55 8.60 7.94 1sgcA1 GLU 233 HA -0.04 0.09 0.52 -0.75 4.29 4.10 1sgcA1 GLU 233 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1sgcA1 GLU 233 HB3 0.09 0.12 0.10 -0.04 1.99 2.26 1sgcA1 GLU 233 HG2 0.23 -0.00 -0.16 -0.04 2.34 2.37 1sgcA1 GLU 233 HG3 0.09 0.01 0.01 -0.04 2.34 2.41 1sgcA1 ALA 234 H -0.14 0.24 -0.20 -0.55 8.40 7.76 1sgcA1 ALA 234 HA -1.31 0.06 0.41 -0.75 4.34 2.74 1sgcA1 ALA 234 HB3 -0.16 0.02 0.02 -0.04 1.41 1.25 1sgcA1 LEU 235 H -0.11 0.55 -0.15 -0.55 8.37 8.11 1sgcA1 LEU 235 HA -0.04 -0.01 0.32 -0.75 4.35 3.87 1sgcA1 LEU 235 HB2 -0.06 0.02 0.09 -0.04 1.64 1.66 1sgcA1 LEU 235 HB3 -0.04 0.24 -0.04 -0.04 1.64 1.76 1sgcA1 LEU 235 HG -0.04 0.14 -0.05 -0.04 1.64 1.65 1sgcA1 LEU 235 HD13 -0.07 -0.04 -0.14 -0.04 0.93 0.65 1sgcA1 LEU 235 HD23 -0.01 -0.02 -0.34 -0.04 0.89 0.49 1sgcA1 SER 235 H -0.11 0.55 -0.14 -0.55 8.46 8.21 1sgcA1 SER 235 HA -0.06 0.05 0.55 -0.75 4.49 4.28 1sgcA1 SER 235 HB2 -0.06 -0.01 0.00 -0.04 3.95 3.84 1sgcA1 SER 235 HB3 -0.05 -0.03 0.09 -0.04 3.93 3.90 1sgcA1 ALA 236 H -0.31 0.38 -0.35 -0.55 8.40 7.57 1sgcA1 ALA 236 HA -0.21 0.01 0.42 -0.75 4.34 3.81 1sgcA1 ALA 236 HB3 -0.67 0.02 0.05 -0.04 1.41 0.77 1sgcA1 TYR 237 H -0.20 0.25 -0.48 -0.55 8.29 7.32 1sgcA1 TYR 237 HA -0.05 0.20 0.82 -0.75 4.56 4.78 1sgcA1 TYR 237 HB2 -0.12 -0.00 -0.12 -0.04 3.06 2.78 1sgcA1 TYR 237 HB3 -0.13 -0.02 -0.03 -0.04 2.98 2.75 1sgcA1 TYR 237 HD2 -0.08 0.08 -0.16 -0.04 7.15 6.95 1sgcA1 TYR 237 HE2 0.04 -0.04 -0.23 -0.04 6.85 6.58 1sgcA1 GLY 238 H -0.04 0.26 -0.17 -0.55 8.43 7.93 1sgcA1 GLY 238 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 1sgcA1 GLY 238 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 1sgcA1 ALA 239 H -0.01 0.45 0.06 -0.55 8.40 8.36 1sgcA1 ALA 239 HA -0.01 0.38 0.94 -0.75 4.34 4.90 1sgcA1 ALA 239 HB3 0.00 -0.04 -0.15 -0.04 1.41 1.19 1sgcA1 THR 240 H 0.01 0.53 0.33 -0.55 8.28 8.60 1sgcA1 THR 240 HA -0.02 0.11 0.74 -0.75 4.39 4.46 1sgcA1 THR 240 HB -0.01 0.04 0.08 -0.04 4.32 4.39 1sgcA1 THR 240 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1sgcA1 VAL 241 H -0.04 0.09 0.05 -0.55 8.24 7.79 1sgcA1 VAL 241 HA 0.01 0.09 0.53 -0.75 4.13 4.00 1sgcA1 VAL 241 HB -0.05 0.19 -0.08 -0.04 2.12 2.13 1sgcA1 VAL 241 HG13 -0.19 -0.02 -0.10 -0.04 0.97 0.61 1sgcA1 VAL 241 HG23 -0.08 0.02 -0.24 -0.04 0.95 0.61 1sgcA1 LEU 242 H 0.04 0.47 0.17 -0.55 8.37 8.51 1sgcA1 LEU 242 HA 0.01 0.16 0.49 -0.75 4.35 4.26 1sgcA1 LEU 242 HB2 0.04 0.08 -0.06 -0.04 1.64 1.66 1sgcA1 LEU 242 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 1sgcA1 LEU 242 HG 0.04 -0.10 -0.37 -0.04 1.64 1.16 1sgcA1 LEU 242 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 1sgcA1 LEU 242 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77