============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 4 0.840 16.644 12.165 -17.188 -99.200 -91.000 HIS 15 0.900 20.040 24.092 -10.071 -99.200 -91.000 TYR 19 0.840 15.150 31.878 -5.606 -99.200 -91.000 HIS 37 0.900 35.236 13.663 -7.295 -99.200 -91.000 PHE 48 1.000 29.969 12.396 15.897 -99.200 -91.000 PHE 56 1.000 36.936 16.622 6.840 -99.200 -91.000 HIS 62 0.900 26.471 2.651 -0.438 -99.200 -91.000 HIS 65 0.900 26.643 7.540 -6.425 -99.200 -91.000 TYR 80 0.840 28.792 22.023 7.508 -99.200 -91.000 TYR 93 0.840 19.136 1.485 14.590 -99.200 -91.000 TRP 95 1.040 29.147 3.651 16.637 -99.200 -91.000 TRP6 95 1.020 30.232 2.295 15.058 -99.200 -91.000 TRP 102 1.040 29.504 17.751 14.723 -99.200 -91.000 TRP6 102 1.020 29.006 18.675 12.608 -99.200 -91.000 TYR 156 0.840 11.822 1.479 12.877 -99.200 -91.000 TYR 160 0.840 12.179 6.051 14.467 -99.200 -91.000 PHE 178 1.000 16.448 -0.068 -5.631 -99.200 -91.000 TYR 203 0.840 31.914 12.735 -11.548 -99.200 -91.000 HIS 215 0.900 18.535 12.421 -6.996 -99.200 -91.000 HIS 227 0.900 9.341 30.774 -0.420 -99.200 -91.000 TRP 230 1.040 8.063 29.104 3.003 -99.200 -91.000 TRP6 230 1.020 7.567 27.505 1.341 -99.200 -91.000 PHE 250 1.000 -0.986 1.946 2.308 -99.200 -91.000 TYR 251 0.840 3.916 -1.588 -4.444 -99.200 -91.000 TYR 252 0.840 4.816 4.317 -7.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spbS1 SER 3 HA -0.09 -0.07 0.13 -0.75 4.49 3.71 1spbS1 SER 3 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.84 1spbS1 SER 3 HB3 -0.05 -0.02 0.00 -0.04 3.93 3.83 1spbS1 VAL 4 H -0.01 0.09 0.03 -0.55 8.24 7.81 1spbS1 VAL 4 HA 0.01 0.07 0.42 -0.75 4.13 3.87 1spbS1 VAL 4 HB 0.02 -0.05 0.20 -0.04 2.12 2.25 1spbS1 VAL 4 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 1spbS1 VAL 4 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 1spbS1 PRO 5 HA 0.08 0.07 0.58 -0.51 4.44 4.65 1spbS1 PRO 5 HB2 0.09 -0.20 0.06 -0.04 2.28 2.19 1spbS1 PRO 5 HB3 0.08 0.17 0.24 -0.04 2.02 2.47 1spbS1 PRO 5 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 1spbS1 PRO 5 HG3 0.03 0.13 0.12 -0.04 2.03 2.27 1spbS1 PRO 5 HD2 0.03 0.08 0.25 -0.04 3.68 3.99 1spbS1 PRO 5 HD3 0.01 0.28 0.24 -0.04 3.65 4.13 1spbS1 TYR 6 H 0.19 0.14 0.20 -0.55 8.29 8.27 1spbS1 TYR 6 HA 0.04 0.20 0.61 -0.75 4.56 4.65 1spbS1 TYR 6 HB2 0.03 0.09 0.16 -0.04 3.06 3.30 1spbS1 TYR 6 HB3 0.04 -0.04 0.16 -0.04 2.98 3.11 1spbS1 TYR 6 HD2 0.02 0.01 -0.02 -0.04 7.15 7.11 1spbS1 TYR 6 HE2 0.01 0.04 0.02 -0.04 6.85 6.87 1spbS1 GLY 7 H 0.17 0.11 -0.08 -0.55 8.43 8.08 1spbS1 GLY 7 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 1spbS1 GLY 7 HA3 0.19 0.10 0.27 -0.51 4.01 4.05 1spbS1 VAL 8 H 0.07 0.19 -0.47 -0.55 8.24 7.49 1spbS1 VAL 8 HA 0.06 0.07 0.32 -0.75 4.13 3.83 1spbS1 VAL 8 HB 0.02 0.16 0.08 -0.04 2.12 2.33 1spbS1 VAL 8 HG13 0.06 0.02 -0.02 -0.04 0.97 1.00 1spbS1 VAL 8 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.79 1spbS1 SER 9 H -0.14 0.37 -0.06 -0.55 8.46 8.08 1spbS1 SER 9 HA -0.12 -0.02 0.51 -0.75 4.49 4.11 1spbS1 SER 9 HB2 -0.14 -0.04 0.10 -0.04 3.95 3.83 1spbS1 SER 9 HB3 -0.14 0.03 0.14 -0.04 3.93 3.92 1spbS1 GLN 10 H -0.37 0.31 -0.05 -0.55 8.47 7.81 1spbS1 GLN 10 HA -0.14 0.04 0.43 -0.75 4.36 3.93 1spbS1 GLN 10 HB2 -0.25 -0.07 0.05 -0.04 2.15 1.84 1spbS1 GLN 10 HB3 -0.10 0.12 0.09 -0.04 2.02 2.10 1spbS1 GLN 10 HG2 -0.01 0.05 -0.02 -0.04 2.40 2.38 1spbS1 GLN 10 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 1spbS1 GLN 10 HE21 0.06 0.27 -0.11 -0.04 6.97 7.15 1spbS1 GLN 10 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 1spbS1 ILE 11 H -0.06 0.37 -0.30 -0.55 8.25 7.70 1spbS1 ILE 11 HA -0.02 0.34 0.52 -0.75 4.18 4.27 1spbS1 ILE 11 HB 0.02 -0.06 0.10 -0.04 1.89 1.90 1spbS1 ILE 11 HG12 0.10 0.08 0.04 -0.04 1.49 1.67 1spbS1 ILE 11 HG13 -0.00 -0.02 0.01 -0.04 1.21 1.16 1spbS1 ILE 11 HG23 -0.01 0.00 0.03 -0.04 0.93 0.91 1spbS1 ILE 11 HD13 0.08 -0.00 0.01 -0.04 0.88 0.92 1spbS1 LYS 12 H -0.07 0.45 -0.35 -0.55 8.42 7.90 1spbS1 LYS 12 HA -0.06 0.08 0.40 -0.75 4.32 3.97 1spbS1 LYS 12 HB2 -0.02 -0.09 -0.03 -0.04 1.87 1.69 1spbS1 LYS 12 HB3 -0.03 -0.09 0.18 -0.04 1.79 1.81 1spbS1 LYS 12 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1spbS1 LYS 12 HG3 -0.04 0.19 -0.07 -0.04 1.46 1.51 1spbS1 LYS 12 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1spbS1 LYS 12 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1spbS1 LYS 12 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1spbS1 LYS 12 HE3 -0.01 0.11 0.04 -0.04 2.99 3.09 1spbS1 ALA 13 H -0.08 0.32 -0.14 -0.55 8.40 7.95 1spbS1 ALA 13 HA -0.19 0.06 0.77 -0.75 4.34 4.22 1spbS1 ALA 13 HB3 -0.17 0.06 0.15 -0.04 1.41 1.41 1spbS1 PRO 14 HA -0.17 0.11 0.24 -0.51 4.44 4.11 1spbS1 PRO 14 HB2 -0.05 0.00 0.10 -0.04 2.28 2.30 1spbS1 PRO 14 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1spbS1 PRO 14 HG2 -0.05 0.01 0.00 -0.04 2.03 1.95 1spbS1 PRO 14 HG3 -0.04 0.09 -0.05 -0.04 2.03 1.99 1spbS1 PRO 14 HD2 -0.10 0.07 0.08 -0.04 3.68 3.68 1spbS1 PRO 14 HD3 -0.13 0.25 -0.17 -0.04 3.65 3.56 1spbS1 ALA 15 H -0.07 0.16 -0.19 -0.55 8.40 7.76 1spbS1 ALA 15 HA -0.00 0.03 0.33 -0.75 4.34 3.94 1spbS1 ALA 15 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1spbS1 LEU 16 H -0.08 0.36 -0.21 -0.55 8.37 7.89 1spbS1 LEU 16 HA 0.08 0.09 0.65 -0.75 4.35 4.41 1spbS1 LEU 16 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 1spbS1 LEU 16 HB3 0.02 0.12 0.12 -0.04 1.64 1.86 1spbS1 LEU 16 HG -0.01 0.01 -0.07 -0.04 1.64 1.52 1spbS1 LEU 16 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 1spbS1 LEU 16 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1spbS1 HIS 17 H -0.02 0.37 -0.03 -0.55 8.41 8.18 1spbS1 HIS 17 HA 0.02 0.21 0.28 -0.75 4.63 4.39 1spbS1 HIS 17 HB2 0.01 0.08 0.17 -0.04 3.26 3.47 1spbS1 HIS 17 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.12 1spbS1 HIS 17 HD2 0.03 0.16 0.18 -0.04 6.97 7.30 1spbS1 HIS 17 HE1 0.00 0.06 0.06 -0.04 7.75 7.83 1spbS1 SER 18 H 0.08 0.39 -0.10 -0.55 8.46 8.28 1spbS1 SER 18 HA 0.02 0.02 0.36 -0.75 4.49 4.13 1spbS1 SER 18 HB2 0.03 0.10 0.08 -0.04 3.95 4.12 1spbS1 SER 18 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.85 1spbS1 GLN 19 H 0.06 0.35 -0.25 -0.55 8.47 8.09 1spbS1 GLN 19 HA 0.02 0.00 0.45 -0.75 4.36 4.08 1spbS1 GLN 19 HB2 0.15 0.19 0.23 -0.04 2.15 2.68 1spbS1 GLN 19 HB3 0.36 0.02 0.00 -0.04 2.02 2.36 1spbS1 GLN 19 HG2 0.13 -0.06 0.09 -0.04 2.40 2.51 1spbS1 GLN 19 HG3 0.07 -0.05 0.08 -0.04 2.39 2.46 1spbS1 GLN 19 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1spbS1 GLN 19 HE22 0.04 0.04 -0.07 -0.04 7.69 7.66 1spbS1 GLY 20 H -0.07 0.14 -0.53 -0.55 8.43 7.42 1spbS1 GLY 20 HA2 -0.14 0.19 0.24 -0.51 4.01 3.79 1spbS1 GLY 20 HA3 -0.32 -0.02 0.52 -0.51 4.01 3.67 1spbS1 TYR 21 H 0.06 0.50 0.07 -0.55 8.29 8.37 1spbS1 TYR 21 HA -0.01 0.04 0.88 -0.75 4.56 4.72 1spbS1 TYR 21 HB2 -0.01 0.01 0.02 -0.04 3.06 3.05 1spbS1 TYR 21 HB3 -0.02 -0.02 -0.02 -0.04 2.98 2.87 1spbS1 TYR 21 HD2 -0.05 0.05 -0.24 -0.04 7.15 6.86 1spbS1 TYR 21 HE2 -0.09 0.01 -0.01 -0.04 6.85 6.72 1spbS1 THR 22 H 0.07 0.09 0.12 -0.55 8.28 8.02 1spbS1 THR 22 HA 0.10 0.29 0.78 -0.75 4.39 4.80 1spbS1 THR 22 HB -0.13 -0.07 0.11 -0.04 4.32 4.18 1spbS1 THR 22 HG23 -0.20 0.03 -0.18 -0.04 1.22 0.83 1spbS1 GLY 23 H 0.08 0.13 0.00 -0.55 8.43 8.10 1spbS1 GLY 23 HA2 0.06 0.27 -0.07 -0.51 4.01 3.76 1spbS1 GLY 23 HA3 0.05 0.10 0.53 -0.51 4.01 4.18 1spbS1 SER 24 H 0.03 -0.08 -0.14 -0.55 8.46 7.72 1spbS1 SER 24 HA 0.02 0.15 0.18 -0.75 4.49 4.09 1spbS1 SER 24 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 1spbS1 SER 24 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1spbS1 ASN 25 H 0.03 0.15 0.16 -0.55 8.53 8.33 1spbS1 ASN 25 HA 0.04 -0.04 0.28 -0.75 4.76 4.28 1spbS1 ASN 25 HB2 0.03 0.18 -0.16 -0.04 2.88 2.88 1spbS1 ASN 25 HB3 0.03 -0.01 0.15 -0.04 2.79 2.91 1spbS1 ASN 25 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 1spbS1 ASN 25 HD22 0.03 0.02 0.02 -0.04 7.74 7.76 1spbS1 VAL 26 H 0.06 0.23 0.05 -0.55 8.24 8.03 1spbS1 VAL 26 HA 0.05 0.13 0.82 -0.75 4.13 4.38 1spbS1 VAL 26 HB 0.06 0.07 0.10 -0.04 2.12 2.30 1spbS1 VAL 26 HG13 0.06 -0.04 -0.12 -0.04 0.97 0.82 1spbS1 VAL 26 HG23 0.04 0.11 -0.21 -0.04 0.95 0.85 1spbS1 LYS 27 H 0.06 0.26 0.25 -0.55 8.42 8.44 1spbS1 LYS 27 HA 0.22 0.16 0.95 -0.75 4.32 4.90 1spbS1 LYS 27 HB2 -0.02 0.08 0.25 -0.04 1.87 2.14 1spbS1 LYS 27 HB3 -0.12 -0.03 0.01 -0.04 1.79 1.61 1spbS1 LYS 27 HG2 0.30 -0.05 -0.06 -0.04 1.46 1.62 1spbS1 LYS 27 HG3 0.10 0.00 -0.13 -0.04 1.46 1.39 1spbS1 LYS 27 HD2 -0.06 0.26 0.02 -0.04 1.69 1.87 1spbS1 LYS 27 HD3 -0.23 -0.02 -0.11 -0.04 1.68 1.28 1spbS1 LYS 27 HE2 0.08 -0.03 -0.04 -0.04 2.99 2.96 1spbS1 LYS 27 HE3 0.13 -0.07 -0.05 -0.04 2.99 2.96 1spbS1 VAL 28 H 0.26 0.83 0.35 -0.55 8.24 9.13 1spbS1 VAL 28 HA 0.10 0.20 0.93 -0.75 4.13 4.61 1spbS1 VAL 28 HB 0.13 0.03 -0.01 -0.04 2.12 2.23 1spbS1 VAL 28 HG13 0.08 -0.03 -0.27 -0.04 0.97 0.71 1spbS1 VAL 28 HG23 0.08 0.02 -0.26 -0.04 0.95 0.76 1spbS1 ALA 29 H 0.11 0.94 0.46 -0.55 8.40 9.37 1spbS1 ALA 29 HA 0.23 0.12 0.83 -0.75 4.34 4.77 1spbS1 ALA 29 HB3 0.17 -0.01 0.05 -0.04 1.41 1.57 1spbS1 VAL 30 H 0.14 0.81 0.40 -0.55 8.24 9.04 1spbS1 VAL 30 HA 0.07 0.10 0.75 -0.75 4.13 4.30 1spbS1 VAL 30 HB 0.08 0.09 0.25 -0.04 2.12 2.50 1spbS1 VAL 30 HG13 0.05 -0.04 -0.10 -0.04 0.97 0.84 1spbS1 VAL 30 HG23 0.07 0.02 -0.12 -0.04 0.95 0.87 1spbS1 ILE 31 H 0.07 0.72 0.16 -0.55 8.25 8.64 1spbS1 ILE 31 HA 0.06 0.26 0.75 -0.75 4.18 4.49 1spbS1 ILE 31 HB 0.05 0.05 0.17 -0.04 1.89 2.12 1spbS1 ILE 31 HG12 0.08 0.02 -0.17 -0.04 1.49 1.38 1spbS1 ILE 31 HG13 0.09 -0.02 -0.18 -0.04 1.21 1.06 1spbS1 ILE 31 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.83 1spbS1 ILE 31 HD13 0.06 -0.00 -0.19 -0.04 0.88 0.71 1spbS1 ASN 32 H 0.04 0.57 0.26 -0.55 8.53 8.86 1spbS1 ASN 32 HA 0.05 0.11 0.49 -0.75 4.76 4.66 1spbS1 ASN 32 HB2 0.05 0.11 -0.55 -0.04 2.88 2.45 1spbS1 ASN 32 HB3 0.06 -0.08 0.02 -0.04 2.79 2.74 1spbS1 ASN 32 HD21 0.04 0.12 -0.02 -0.04 7.03 7.13 1spbS1 ASN 32 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.68 1spbS1 SER 33 H 0.06 0.11 0.14 -0.55 8.46 8.22 1spbS1 SER 33 HA 0.04 0.34 0.65 -0.75 4.49 4.77 1spbS1 SER 33 HB2 0.05 0.13 0.06 -0.04 3.95 4.16 1spbS1 SER 33 HB3 0.06 0.03 0.06 -0.04 3.93 4.04 1spbS1 GLY 34 H 0.01 0.02 -0.47 -0.55 8.43 7.44 1spbS1 GLY 34 HA2 -0.03 0.09 0.24 -0.51 4.01 3.80 1spbS1 GLY 34 HA3 -0.02 0.32 0.61 -0.51 4.01 4.41 1spbS1 ILE 35 H 0.03 0.84 0.20 -0.55 8.25 8.77 1spbS1 ILE 35 HA 0.04 0.02 0.61 -0.75 4.18 4.09 1spbS1 ILE 35 HB 0.08 0.04 -0.12 -0.04 1.89 1.85 1spbS1 ILE 35 HG12 0.03 0.15 -0.22 -0.04 1.49 1.42 1spbS1 ILE 35 HG13 0.04 -0.21 -0.67 -0.04 1.21 0.33 1spbS1 ILE 35 HG23 0.01 0.03 -0.18 -0.04 0.93 0.75 1spbS1 ILE 35 HD13 0.06 0.02 -0.21 -0.04 0.88 0.71 1spbS1 ASP 36 H 0.03 0.09 -0.02 -0.55 8.40 7.95 1spbS1 ASP 36 HA 0.05 0.21 0.40 -0.75 4.63 4.54 1spbS1 ASP 36 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 1spbS1 ASP 36 HB3 0.04 0.03 0.09 -0.04 2.70 2.82 1spbS1 SER 37 H 0.06 0.52 0.40 -0.55 8.46 8.90 1spbS1 SER 37 HA -0.01 0.18 0.35 -0.75 4.49 4.26 1spbS1 SER 37 HB2 -0.09 0.05 0.14 -0.04 3.95 4.00 1spbS1 SER 37 HB3 0.06 0.01 0.21 -0.04 3.93 4.17 1spbS1 SER 38 H 0.01 -0.04 -0.15 -0.55 8.46 7.74 1spbS1 SER 38 HA -0.02 0.17 0.52 -0.75 4.49 4.41 1spbS1 SER 38 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 1spbS1 SER 38 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.94 1spbS1 HIS 39 H 0.07 0.27 -0.23 -0.55 8.41 7.98 1spbS1 HIS 39 HA -0.04 0.10 0.72 -0.75 4.63 4.66 1spbS1 HIS 39 HB2 -0.06 -0.08 0.06 -0.04 3.26 3.14 1spbS1 HIS 39 HB3 -0.06 0.03 0.09 -0.04 3.20 3.23 1spbS1 HIS 39 HD2 -0.15 0.05 -0.06 -0.04 6.97 6.77 1spbS1 HIS 39 HE1 -0.08 0.07 -0.08 -0.04 7.75 7.61 1spbS1 PRO 40 HA 0.02 0.18 0.53 -0.51 4.44 4.66 1spbS1 PRO 40 HB2 0.02 0.04 0.05 -0.04 2.28 2.34 1spbS1 PRO 40 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 1spbS1 PRO 40 HG2 0.00 0.03 0.00 -0.04 2.03 2.03 1spbS1 PRO 40 HG3 -0.08 0.05 0.08 -0.04 2.03 2.04 1spbS1 PRO 40 HD2 -0.67 -0.02 0.26 -0.04 3.68 3.20 1spbS1 PRO 40 HD3 -0.22 0.32 0.36 -0.04 3.65 4.07 1spbS1 ASP 41 H 0.41 -0.02 -0.47 -0.55 8.40 7.77 1spbS1 ASP 41 HA 0.08 0.22 0.63 -0.75 4.63 4.81 1spbS1 ASP 41 HB2 0.18 -0.04 -0.01 -0.04 2.71 2.80 1spbS1 ASP 41 HB3 0.14 0.06 0.08 -0.04 2.70 2.93 1spbS1 LEU 42 H 0.06 0.31 -0.24 -0.55 8.37 7.95 1spbS1 LEU 42 HA -0.03 0.16 0.89 -0.75 4.35 4.61 1spbS1 LEU 42 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.52 1spbS1 LEU 42 HB3 -0.05 0.04 -0.23 -0.04 1.64 1.36 1spbS1 LEU 42 HG -0.28 -0.12 -0.20 -0.04 1.64 1.00 1spbS1 LEU 42 HD13 -0.10 0.02 -0.09 -0.04 0.93 0.72 1spbS1 LEU 42 HD23 -0.15 0.04 -0.23 -0.04 0.89 0.51 1spbS1 ASN 43 H -0.03 0.26 0.07 -0.55 8.53 8.29 1spbS1 ASN 43 HA -0.05 0.05 0.63 -0.75 4.76 4.62 1spbS1 ASN 43 HB2 -0.03 0.07 0.11 -0.04 2.88 2.99 1spbS1 ASN 43 HB3 -0.05 0.03 -0.01 -0.04 2.79 2.73 1spbS1 ASN 43 HD21 -0.02 0.02 -0.16 -0.04 7.03 6.84 1spbS1 ASN 43 HD22 -0.02 -0.05 -0.54 -0.04 7.74 7.09 1spbS1 VAL 44 H -0.09 0.25 0.20 -0.55 8.24 8.05 1spbS1 VAL 44 HA -0.09 0.13 0.74 -0.75 4.13 4.15 1spbS1 VAL 44 HB -0.16 0.02 0.09 -0.04 2.12 2.04 1spbS1 VAL 44 HG13 0.09 -0.05 -0.05 -0.04 0.97 0.91 1spbS1 VAL 44 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 1spbS1 ALA 45 H -0.27 0.83 0.36 -0.55 8.40 8.77 1spbS1 ALA 45 HA -0.20 0.10 0.53 -0.75 4.34 4.01 1spbS1 ALA 45 HB3 -0.52 0.01 0.01 -0.04 1.41 0.86 1spbS1 GLY 46 H -0.21 0.21 0.08 -0.55 8.43 7.97 1spbS1 GLY 46 HA2 0.17 0.04 0.31 -0.51 4.01 4.02 1spbS1 GLY 46 HA3 0.22 0.12 0.49 -0.51 4.01 4.33 1spbS1 GLY 47 H 0.32 0.29 0.20 -0.55 8.43 8.70 1spbS1 GLY 47 HA2 -0.33 0.01 0.32 -0.51 4.01 3.50 1spbS1 GLY 47 HA3 -0.12 0.16 0.61 -0.51 4.01 4.15 1spbS1 ALA 48 H -0.64 0.57 0.39 -0.55 8.40 8.17 1spbS1 ALA 48 HA -0.51 0.11 0.74 -0.75 4.34 3.93 1spbS1 ALA 48 HB3 -0.97 0.04 -0.04 -0.04 1.41 0.40 1spbS1 SER 49 H -0.60 0.28 0.21 -0.55 8.46 7.81 1spbS1 SER 49 HA -0.38 0.07 1.06 -0.75 4.49 4.48 1spbS1 SER 49 HB2 -0.32 -0.12 -0.14 -0.04 3.95 3.32 1spbS1 SER 49 HB3 -0.36 0.21 -0.07 -0.04 3.93 3.66 1spbS1 PHE 50 H -0.20 0.87 0.32 -0.55 8.34 8.78 1spbS1 PHE 50 HA -0.22 0.12 0.56 -0.75 4.62 4.33 1spbS1 PHE 50 HB2 -0.03 0.07 0.05 -0.04 3.15 3.20 1spbS1 PHE 50 HB3 -0.05 -0.11 0.16 -0.04 3.06 3.02 1spbS1 PHE 50 HD2 -0.08 -0.01 -0.21 -0.04 7.28 6.95 1spbS1 PHE 50 HE2 -0.20 -0.01 -0.14 -0.04 7.38 6.99 1spbS1 PHE 50 HZ 0.14 0.01 -0.09 -0.04 7.32 7.33 1spbS1 VAL 51 H -0.31 0.26 -0.07 -0.55 8.24 7.57 1spbS1 VAL 51 HA -1.27 0.06 0.51 -0.75 4.13 2.68 1spbS1 VAL 51 HB -0.25 0.17 0.09 -0.04 2.12 2.09 1spbS1 VAL 51 HG13 -0.16 -0.07 -0.12 -0.04 0.97 0.58 1spbS1 VAL 51 HG23 0.05 0.09 -0.66 -0.04 0.95 0.38 1spbS1 PRO 52 HA -0.28 0.16 0.29 -0.51 4.44 4.10 1spbS1 PRO 52 HB2 -0.17 -0.01 0.09 -0.04 2.28 2.15 1spbS1 PRO 52 HB3 -0.16 0.07 0.08 -0.04 2.02 1.98 1spbS1 PRO 52 HG2 -0.19 -0.01 0.09 -0.04 2.03 1.88 1spbS1 PRO 52 HG3 -0.47 0.11 0.05 -0.04 2.03 1.67 1spbS1 PRO 52 HD2 -1.74 -0.00 0.21 -0.04 3.68 2.11 1spbS1 PRO 52 HD3 -2.31 0.42 0.42 -0.04 3.65 2.14 1spbS1 SER 53 H -0.24 0.01 -0.26 -0.55 8.46 7.42 1spbS1 SER 53 HA -0.09 0.18 0.52 -0.75 4.49 4.35 1spbS1 SER 53 HB2 -0.04 0.05 0.07 -0.04 3.95 4.00 1spbS1 SER 53 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.83 1spbS1 GLU 54 H -0.20 0.28 -0.40 -0.55 8.60 7.73 1spbS1 GLU 54 HA -0.09 0.15 0.93 -0.75 4.29 4.53 1spbS1 GLU 54 HB2 -0.10 0.04 0.11 -0.04 2.09 2.09 1spbS1 GLU 54 HB3 -0.07 0.04 0.08 -0.04 1.99 1.99 1spbS1 GLU 54 HG2 -0.04 0.09 -0.15 -0.04 2.34 2.20 1spbS1 GLU 54 HG3 -0.06 -0.10 -0.06 -0.04 2.34 2.07 1spbS1 THR 55 H -0.12 0.17 -0.00 -0.55 8.28 7.79 1spbS1 THR 55 HA -0.22 0.22 0.55 -0.75 4.39 4.18 1spbS1 THR 55 HB -0.16 0.02 0.09 -0.04 4.32 4.23 1spbS1 THR 55 HG23 -0.14 0.03 -0.07 -0.04 1.22 1.00 1spbS1 ASN 56 H -0.13 0.05 -0.10 -0.55 8.53 7.79 1spbS1 ASN 56 HA -0.28 0.25 0.83 -0.75 4.76 4.81 1spbS1 ASN 56 HB2 -0.08 0.06 0.00 -0.04 2.88 2.82 1spbS1 ASN 56 HB3 -0.08 -0.04 0.12 -0.04 2.79 2.76 1spbS1 ASN 56 HD21 0.09 0.06 -0.09 -0.04 7.03 7.05 1spbS1 ASN 56 HD22 0.01 0.00 -0.04 -0.04 7.74 7.66 1spbS1 PRO 57 HA -0.26 0.06 0.32 -0.51 4.44 4.05 1spbS1 PRO 57 HB2 -0.53 0.05 -0.13 -0.04 2.28 1.63 1spbS1 PRO 57 HB3 -0.46 0.09 -0.29 -0.04 2.02 1.31 1spbS1 PRO 57 HG2 -2.21 0.02 -0.10 -0.04 2.03 -0.30 1spbS1 PRO 57 HG3 -0.83 0.14 -0.28 -0.04 2.03 1.01 1spbS1 PRO 57 HD2 -0.53 0.11 0.27 -0.04 3.68 3.49 1spbS1 PRO 57 HD3 -0.46 0.21 0.09 -0.04 3.65 3.45 1spbS1 PHE 58 H -0.38 0.08 -0.49 -0.55 8.34 6.99 1spbS1 PHE 58 HA -0.04 0.46 0.71 -0.75 4.62 4.99 1spbS1 PHE 58 HB2 -0.04 -0.02 0.02 -0.04 3.15 3.07 1spbS1 PHE 58 HB3 -0.03 0.03 0.17 -0.04 3.06 3.18 1spbS1 PHE 58 HD2 -0.05 0.01 -0.09 -0.04 7.28 7.11 1spbS1 PHE 58 HE2 -0.04 0.03 -0.22 -0.04 7.38 7.11 1spbS1 PHE 58 HZ -0.02 0.04 -0.07 -0.04 7.32 7.23 1spbS1 GLN 59 H -0.03 0.40 -0.26 -0.55 8.47 8.03 1spbS1 GLN 59 HA 0.03 -0.01 0.67 -0.75 4.36 4.29 1spbS1 GLN 59 HB2 0.01 0.01 -0.07 -0.04 2.15 2.07 1spbS1 GLN 59 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 1spbS1 GLN 59 HG2 -0.00 -0.06 -0.23 -0.04 2.40 2.06 1spbS1 GLN 59 HG3 0.00 0.02 -0.04 -0.04 2.39 2.34 1spbS1 GLN 59 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1spbS1 GLN 59 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1spbS1 ASP 60 H 0.02 0.18 -0.10 -0.55 8.40 7.96 1spbS1 ASP 60 HA 0.01 0.38 0.77 -0.75 4.63 5.04 1spbS1 ASP 60 HB2 0.02 0.16 -0.63 -0.04 2.71 2.22 1spbS1 ASP 60 HB3 0.03 -0.09 -0.32 -0.04 2.70 2.28 1spbS1 ASN 61 H 0.01 0.31 0.03 -0.55 8.53 8.34 1spbS1 ASN 61 HA 0.01 0.19 0.41 -0.75 4.76 4.62 1spbS1 ASN 61 HB2 0.01 -0.07 0.08 -0.04 2.88 2.87 1spbS1 ASN 61 HB3 0.01 0.06 0.14 -0.04 2.79 2.97 1spbS1 ASN 61 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1spbS1 ASN 61 HD22 -0.00 -0.06 0.01 -0.04 7.74 7.64 1spbS1 ASN 62 H 0.04 -0.06 -0.11 -0.55 8.53 7.85 1spbS1 ASN 62 HA 0.05 0.37 0.75 -0.75 4.76 5.18 1spbS1 ASN 62 HB2 0.06 0.18 0.04 -0.04 2.88 3.12 1spbS1 ASN 62 HB3 0.08 -0.21 0.09 -0.04 2.79 2.71 1spbS1 ASN 62 HD21 0.16 0.04 -0.11 -0.04 7.03 7.07 1spbS1 ASN 62 HD22 0.07 0.11 -0.15 -0.04 7.74 7.73 1spbS1 SER 63 H 0.04 -0.05 -0.05 -0.55 8.46 7.85 1spbS1 SER 63 HA 0.02 0.03 0.25 -0.75 4.49 4.03 1spbS1 SER 63 HB2 -0.03 -0.00 0.08 -0.04 3.95 3.96 1spbS1 SER 63 HB3 -0.01 0.08 -0.02 -0.04 3.93 3.94 1spbS1 HIS 64 H 0.14 0.18 -0.12 -0.55 8.41 8.06 1spbS1 HIS 64 HA 0.01 0.18 0.39 -0.75 4.63 4.45 1spbS1 HIS 64 HB2 0.01 -0.07 0.14 -0.04 3.26 3.30 1spbS1 HIS 64 HB3 0.02 0.05 0.05 -0.04 3.20 3.28 1spbS1 HIS 64 HD2 -0.02 -0.03 0.00 -0.04 6.97 6.88 1spbS1 HIS 64 HE1 -0.05 0.06 0.02 -0.04 7.75 7.73 1spbS1 GLY 65 H 0.11 0.00 -0.07 -0.55 8.43 7.93 1spbS1 GLY 65 HA2 0.08 0.05 0.22 -0.51 4.01 3.85 1spbS1 GLY 65 HA3 0.06 0.14 0.30 -0.51 4.01 3.99 1spbS1 THR 66 H 0.05 0.02 -0.28 -0.55 8.28 7.51 1spbS1 THR 66 HA -0.01 0.04 0.48 -0.75 4.39 4.15 1spbS1 THR 66 HB 0.02 0.20 0.03 -0.04 4.32 4.52 1spbS1 THR 66 HG23 -0.03 0.04 -0.35 -0.04 1.22 0.84 1spbS1 HIS 67 H 0.10 0.29 -0.09 -0.55 8.41 8.17 1spbS1 HIS 67 HA -0.07 0.19 0.54 -0.75 4.63 4.54 1spbS1 HIS 67 HB2 -0.07 0.08 0.09 -0.04 3.26 3.32 1spbS1 HIS 67 HB3 -0.05 -0.03 0.12 -0.04 3.20 3.20 1spbS1 HIS 67 HD2 -0.04 0.03 -0.31 -0.04 6.97 6.61 1spbS1 HIS 67 HE1 0.04 -0.05 -0.08 -0.04 7.75 7.61 1spbS1 VAL 68 H 0.11 0.56 0.02 -0.55 8.24 8.38 1spbS1 VAL 68 HA 0.07 0.07 0.31 -0.75 4.13 3.83 1spbS1 VAL 68 HB 0.07 -0.02 0.06 -0.04 2.12 2.20 1spbS1 VAL 68 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.86 1spbS1 VAL 68 HG23 0.14 0.09 -0.02 -0.04 0.95 1.11 1spbS1 ALA 69 H 0.02 0.40 -0.24 -0.55 8.40 8.04 1spbS1 ALA 69 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1spbS1 ALA 69 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1spbS1 GLY 70 H -0.10 0.44 -0.26 -0.55 8.43 7.96 1spbS1 GLY 70 HA2 -0.10 0.08 0.31 -0.51 4.01 3.79 1spbS1 GLY 70 HA3 -0.16 -0.04 0.37 -0.51 4.01 3.67 1spbS1 THR 71 H -0.11 0.38 -0.23 -0.55 8.28 7.77 1spbS1 THR 71 HA -0.16 0.02 0.38 -0.75 4.39 3.88 1spbS1 THR 71 HB -0.11 0.15 0.06 -0.04 4.32 4.37 1spbS1 THR 71 HG23 -0.58 0.01 -0.17 -0.04 1.22 0.45 1spbS1 VAL 72 H -0.05 0.41 -0.10 -0.55 8.24 7.95 1spbS1 VAL 72 HA -0.02 0.08 0.48 -0.75 4.13 3.91 1spbS1 VAL 72 HB 0.01 0.12 0.06 -0.04 2.12 2.27 1spbS1 VAL 72 HG13 0.04 0.00 -0.24 -0.04 0.97 0.74 1spbS1 VAL 72 HG23 0.02 0.02 -0.04 -0.04 0.95 0.92 1spbS1 LEU 73 H -0.03 0.45 -0.14 -0.55 8.37 8.10 1spbS1 LEU 73 HA -0.00 0.23 0.16 -0.75 4.35 3.98 1spbS1 LEU 73 HB2 -0.02 0.09 0.10 -0.04 1.64 1.78 1spbS1 LEU 73 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 1spbS1 LEU 73 HG -0.01 0.09 0.08 -0.04 1.64 1.76 1spbS1 LEU 73 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 1spbS1 LEU 73 HD23 -0.02 0.00 0.06 -0.04 0.89 0.88 1spbS1 ALA 74 H -0.03 0.25 -0.33 -0.55 8.40 7.74 1spbS1 ALA 74 HA 0.01 0.06 0.35 -0.75 4.34 4.00 1spbS1 ALA 74 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 1spbS1 VAL 84 H -0.00 0.35 -0.14 -0.55 8.24 7.89 1spbS1 VAL 84 HA 0.10 -0.07 0.54 -0.75 4.13 3.95 1spbS1 VAL 84 HB 0.02 0.17 0.13 -0.04 2.12 2.39 1spbS1 VAL 84 HG13 0.06 0.04 -0.33 -0.04 0.97 0.70 1spbS1 VAL 84 HG23 0.01 -0.04 0.01 -0.04 0.95 0.89 1spbS1 ALA 85 H 0.05 0.70 -0.02 -0.55 8.40 8.58 1spbS1 ALA 85 HA 0.08 0.16 0.55 -0.75 4.34 4.37 1spbS1 ALA 85 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 1spbS1 PRO 86 HA -0.03 0.11 0.57 -0.51 4.44 4.58 1spbS1 PRO 86 HB2 -0.10 -0.08 -0.00 -0.04 2.28 2.06 1spbS1 PRO 86 HB3 -0.07 0.01 0.11 -0.04 2.02 2.02 1spbS1 PRO 86 HG2 -0.37 -0.07 0.04 -0.04 2.03 1.58 1spbS1 PRO 86 HG3 -0.21 0.08 0.01 -0.04 2.03 1.87 1spbS1 PRO 86 HD2 -0.18 0.05 0.15 -0.04 3.68 3.66 1spbS1 PRO 86 HD3 -0.03 0.24 -0.68 -0.04 3.65 3.14 1spbS1 SER 87 H -0.03 0.50 -0.21 -0.55 8.46 8.18 1spbS1 SER 87 HA -0.02 0.11 0.52 -0.75 4.49 4.35 1spbS1 SER 87 HB2 -0.01 -0.16 -0.44 -0.04 3.95 3.30 1spbS1 SER 87 HB3 -0.01 -0.07 -0.03 -0.04 3.93 3.77 1spbS1 ALA 88 H 0.01 0.39 -0.41 -0.55 8.40 7.85 1spbS1 ALA 88 HA 0.05 0.12 0.37 -0.75 4.34 4.12 1spbS1 ALA 88 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 1spbS1 SER 89 H 0.10 0.92 0.38 -0.55 8.46 9.32 1spbS1 SER 89 HA 0.03 0.15 0.96 -0.75 4.49 4.87 1spbS1 SER 89 HB2 0.19 0.10 0.10 -0.04 3.95 4.31 1spbS1 SER 89 HB3 0.32 -0.09 0.04 -0.04 3.93 4.15 1spbS1 LEU 90 H -0.02 0.28 0.18 -0.55 8.37 8.27 1spbS1 LEU 90 HA 0.16 0.32 1.05 -0.75 4.35 5.13 1spbS1 LEU 90 HB2 0.02 0.14 0.07 -0.04 1.64 1.82 1spbS1 LEU 90 HB3 -0.01 -0.01 0.13 -0.04 1.64 1.71 1spbS1 LEU 90 HG 0.06 -0.08 -0.06 -0.04 1.64 1.52 1spbS1 LEU 90 HD13 0.06 0.01 -0.08 -0.04 0.93 0.87 1spbS1 LEU 90 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 1spbS1 TYR 91 H 0.26 0.48 0.37 -0.55 8.29 8.85 1spbS1 TYR 91 HA 0.13 0.25 0.95 -0.75 4.56 5.13 1spbS1 TYR 91 HB2 0.22 -0.03 -0.07 -0.04 3.06 3.14 1spbS1 TYR 91 HB3 0.21 -0.04 -0.24 -0.04 2.98 2.86 1spbS1 TYR 91 HD2 0.33 0.05 -0.35 -0.04 7.15 7.13 1spbS1 TYR 91 HE2 0.16 0.02 -0.17 -0.04 6.85 6.82 1spbS1 ALA 92 H 0.14 0.73 0.35 -0.55 8.40 9.07 1spbS1 ALA 92 HA 0.04 0.08 0.81 -0.75 4.34 4.52 1spbS1 ALA 92 HB3 0.04 -0.02 0.03 -0.04 1.41 1.43 1spbS1 VAL 93 H 0.01 0.76 0.35 -0.55 8.24 8.81 1spbS1 VAL 93 HA -0.21 0.23 0.88 -0.75 4.13 4.27 1spbS1 VAL 93 HB 0.04 -0.02 0.02 -0.04 2.12 2.11 1spbS1 VAL 93 HG13 0.09 0.03 -0.09 -0.04 0.97 0.97 1spbS1 VAL 93 HG23 -0.09 0.02 -0.21 -0.04 0.95 0.63 1spbS1 LYS 94 H -0.17 0.81 0.30 -0.55 8.42 8.80 1spbS1 LYS 94 HA -0.01 0.10 0.34 -0.75 4.32 4.00 1spbS1 LYS 94 HB2 -0.11 -0.03 -0.06 -0.04 1.87 1.62 1spbS1 LYS 94 HB3 -0.18 -0.03 0.13 -0.04 1.79 1.67 1spbS1 LYS 94 HG2 -0.07 -0.11 -0.22 -0.04 1.46 1.02 1spbS1 LYS 94 HG3 -0.03 -0.02 -0.25 -0.04 1.46 1.13 1spbS1 LYS 94 HD2 -0.10 0.07 -0.08 -0.04 1.69 1.53 1spbS1 LYS 94 HD3 -0.15 0.02 -0.23 -0.04 1.68 1.28 1spbS1 LYS 94 HE2 -0.05 -0.15 -0.00 -0.04 2.99 2.74 1spbS1 LYS 94 HE3 -0.02 0.17 0.08 -0.04 2.99 3.17 1spbS1 VAL 95 H 0.07 0.72 0.47 -0.55 8.24 8.95 1spbS1 VAL 95 HA 0.21 0.12 0.77 -0.75 4.13 4.48 1spbS1 VAL 95 HB 0.24 -0.12 -0.31 -0.04 2.12 1.88 1spbS1 VAL 95 HG13 0.15 0.07 -0.26 -0.04 0.97 0.88 1spbS1 VAL 95 HG23 0.09 -0.01 -0.31 -0.04 0.95 0.69 1spbS1 LEU 96 H 0.10 0.37 0.08 -0.55 8.37 8.38 1spbS1 LEU 96 HA 0.24 0.16 0.46 -0.75 4.35 4.46 1spbS1 LEU 96 HB2 0.07 -0.11 -0.28 -0.04 1.64 1.27 1spbS1 LEU 96 HB3 0.08 -0.05 -0.36 -0.04 1.64 1.27 1spbS1 LEU 96 HG 0.08 -0.03 -0.41 -0.04 1.64 1.23 1spbS1 LEU 96 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.76 1spbS1 LEU 96 HD23 0.05 0.05 -0.29 -0.04 0.89 0.66 1spbS1 GLY 97 H 0.22 0.57 0.16 -0.55 8.43 8.84 1spbS1 GLY 97 HA2 0.06 0.19 0.59 -0.51 4.01 4.34 1spbS1 GLY 97 HA3 0.13 0.02 0.38 -0.51 4.01 4.02 1spbS1 ALA 98 H 0.04 0.19 0.12 -0.55 8.40 8.20 1spbS1 ALA 98 HA 0.03 -0.02 0.28 -0.75 4.34 3.88 1spbS1 ALA 98 HB3 0.03 0.05 0.12 -0.04 1.41 1.56 1spbS1 ASP 99 H 0.05 0.00 -0.28 -0.55 8.40 7.62 1spbS1 ASP 99 HA 0.03 0.19 0.33 -0.75 4.63 4.43 1spbS1 ASP 99 HB2 0.02 0.09 0.08 -0.04 2.71 2.86 1spbS1 ASP 99 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 1spbS1 GLY 100 H 0.05 0.43 -0.36 -0.55 8.43 8.00 1spbS1 GLY 100 HA2 0.03 -0.01 0.24 -0.51 4.01 3.76 1spbS1 GLY 100 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 1spbS1 SER 101 H 0.05 0.01 -0.10 -0.55 8.46 7.88 1spbS1 SER 101 HA 0.01 0.23 0.89 -0.75 4.49 4.87 1spbS1 SER 101 HB2 -0.03 0.04 0.05 -0.04 3.95 3.98 1spbS1 SER 101 HB3 -0.00 0.12 -0.07 -0.04 3.93 3.93 1spbS1 GLY 102 H -0.01 0.34 0.20 -0.55 8.43 8.42 1spbS1 GLY 102 HA2 -0.19 0.02 0.48 -0.51 4.01 3.82 1spbS1 GLY 102 HA3 0.17 0.36 0.49 -0.51 4.01 4.52 1spbS1 GLN 103 H -1.66 0.16 0.18 -0.55 8.47 6.61 1spbS1 GLN 103 HA -0.41 0.14 0.59 -0.75 4.36 3.93 1spbS1 GLN 103 HB2 -2.90 0.06 0.23 -0.04 2.15 -0.50 1spbS1 GLN 103 HB3 -0.68 -0.16 0.12 -0.04 2.02 1.27 1spbS1 GLN 103 HG2 -0.45 0.03 0.09 -0.04 2.40 2.03 1spbS1 GLN 103 HG3 -0.92 0.01 0.03 -0.04 2.39 1.47 1spbS1 GLN 103 HE21 0.05 0.08 0.04 -0.04 6.97 7.09 1spbS1 GLN 103 HE22 -0.14 -0.08 0.06 -0.04 7.69 7.48 1spbS1 TYR 104 H 0.02 0.22 0.20 -0.55 8.29 8.17 1spbS1 TYR 104 HA -0.03 0.14 0.55 -0.75 4.56 4.46 1spbS1 TYR 104 HB2 -0.07 0.01 0.22 -0.04 3.06 3.17 1spbS1 TYR 104 HB3 -0.02 -0.04 0.13 -0.04 2.98 3.01 1spbS1 TYR 104 HD2 -0.04 -0.07 0.03 -0.04 7.15 7.03 1spbS1 TYR 104 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.74 1spbS1 SER 105 H 0.01 0.08 -0.21 -0.55 8.46 7.79 1spbS1 SER 105 HA 0.09 0.07 0.24 -0.75 4.49 4.14 1spbS1 SER 105 HB2 0.15 0.11 -0.01 -0.04 3.95 4.16 1spbS1 SER 105 HB3 0.07 0.02 0.06 -0.04 3.93 4.03 1spbS1 TRP 106 H 0.28 0.02 -0.13 -0.55 7.97 7.60 1spbS1 TRP 106 HA 0.08 0.11 0.50 -0.75 4.62 4.57 1spbS1 TRP 106 HB2 0.07 0.15 0.21 -0.04 3.23 3.61 1spbS1 TRP 106 HB3 0.10 0.12 0.14 -0.04 3.23 3.55 1spbS1 TRP 106 HD1 0.06 -0.05 0.02 -0.04 7.22 7.20 1spbS1 TRP 106 HE1 0.04 0.02 0.07 -0.04 10.20 10.28 1spbS1 TRP 106 HE3 0.04 0.37 0.08 -0.04 7.59 8.04 1spbS1 TRP 106 HZ2 0.02 0.04 0.07 -0.04 7.44 7.52 1spbS1 TRP 106 HZ3 0.02 0.02 0.08 -0.04 7.13 7.21 1spbS1 TRP 106 HH2 0.01 0.02 0.04 -0.04 7.19 7.22 1spbS1 ILE 107 H 0.16 0.34 -0.29 -0.55 8.25 7.91 1spbS1 ILE 107 HA 0.08 0.03 0.15 -0.75 4.18 3.69 1spbS1 ILE 107 HB -0.03 0.07 0.09 -0.04 1.89 1.97 1spbS1 ILE 107 HG12 0.03 -0.01 -0.16 -0.04 1.49 1.30 1spbS1 ILE 107 HG13 0.11 0.02 -0.17 -0.04 1.21 1.12 1spbS1 ILE 107 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 1spbS1 ILE 107 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.56 1spbS1 ILE 108 H 0.05 0.51 -0.01 -0.55 8.25 8.25 1spbS1 ILE 108 HA -0.01 -0.01 0.35 -0.75 4.18 3.76 1spbS1 ILE 108 HB 0.04 0.07 0.16 -0.04 1.89 2.13 1spbS1 ILE 108 HG12 0.00 0.05 -0.24 -0.04 1.49 1.26 1spbS1 ILE 108 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 1spbS1 ILE 108 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 1spbS1 ILE 108 HD13 0.06 -0.07 -0.30 -0.04 0.88 0.52 1spbS1 ASN 109 H -0.00 0.74 -0.03 -0.55 8.53 8.70 1spbS1 ASN 109 HA -0.21 -0.01 0.36 -0.75 4.76 4.15 1spbS1 ASN 109 HB2 -0.12 0.09 0.14 -0.04 2.88 2.96 1spbS1 ASN 109 HB3 -0.49 -0.01 0.06 -0.04 2.79 2.31 1spbS1 ASN 109 HD21 0.16 -0.07 -0.08 -0.04 7.03 7.00 1spbS1 ASN 109 HD22 0.21 0.03 -0.02 -0.04 7.74 7.91 1spbS1 GLY 110 H -0.16 0.43 -0.40 -0.55 8.43 7.75 1spbS1 GLY 110 HA2 -0.32 0.01 0.35 -0.51 4.01 3.54 1spbS1 GLY 110 HA3 -0.04 0.05 0.18 -0.51 4.01 3.69 1spbS1 ILE 111 H -0.04 0.51 -0.01 -0.55 8.25 8.16 1spbS1 ILE 111 HA 0.04 0.03 0.43 -0.75 4.18 3.92 1spbS1 ILE 111 HB -0.01 0.05 0.01 -0.04 1.89 1.90 1spbS1 ILE 111 HG12 0.02 0.00 -0.11 -0.04 1.49 1.36 1spbS1 ILE 111 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 1spbS1 ILE 111 HG23 0.00 -0.02 -0.32 -0.04 0.93 0.55 1spbS1 ILE 111 HD13 0.00 -0.04 -0.22 -0.04 0.88 0.58 1spbS1 GLU 112 H -0.05 0.59 -0.12 -0.55 8.60 8.47 1spbS1 GLU 112 HA -0.02 0.06 0.61 -0.75 4.29 4.18 1spbS1 GLU 112 HB2 -0.08 0.07 0.08 -0.04 2.09 2.13 1spbS1 GLU 112 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.93 1spbS1 GLU 112 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 1spbS1 GLU 112 HG3 -0.03 0.07 -0.06 -0.04 2.34 2.28 1spbS1 TRP 113 H 0.04 0.47 -0.13 -0.55 7.97 7.81 1spbS1 TRP 113 HA -0.00 0.03 0.36 -0.75 4.62 4.25 1spbS1 TRP 113 HB2 -0.02 0.06 0.06 -0.04 3.23 3.29 1spbS1 TRP 113 HB3 0.01 0.09 0.02 -0.04 3.23 3.31 1spbS1 TRP 113 HD1 0.28 -0.00 -0.05 -0.04 7.22 7.40 1spbS1 TRP 113 HE1 0.10 0.03 -0.09 -0.04 10.20 10.20 1spbS1 TRP 113 HE3 0.04 0.09 -0.51 -0.04 7.59 7.17 1spbS1 TRP 113 HZ2 0.15 0.03 -0.13 -0.04 7.44 7.46 1spbS1 TRP 113 HZ3 -0.04 0.01 -0.23 -0.04 7.13 6.82 1spbS1 TRP 113 HH2 0.17 0.04 -0.22 -0.04 7.19 7.13 1spbS1 ALA 114 H 0.23 0.33 -0.41 -0.55 8.40 8.00 1spbS1 ALA 114 HA 0.02 0.05 0.47 -0.75 4.34 4.13 1spbS1 ALA 114 HB3 0.16 0.01 0.05 -0.04 1.41 1.60 1spbS1 ILE 115 H -0.02 0.33 -0.31 -0.55 8.25 7.70 1spbS1 ILE 115 HA -0.05 0.11 0.28 -0.75 4.18 3.76 1spbS1 ILE 115 HB -0.04 0.02 0.14 -0.04 1.89 1.96 1spbS1 ILE 115 HG12 -0.02 0.04 -0.15 -0.04 1.49 1.32 1spbS1 ILE 115 HG13 -0.01 0.07 -0.01 -0.04 1.21 1.22 1spbS1 ILE 115 HG23 -0.04 0.01 -0.11 -0.04 0.93 0.74 1spbS1 ILE 115 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 1spbS1 ALA 116 H -0.12 0.50 -0.02 -0.55 8.40 8.21 1spbS1 ALA 116 HA -0.14 0.04 0.46 -0.75 4.34 3.94 1spbS1 ALA 116 HB3 -0.17 -0.02 0.09 -0.04 1.41 1.26 1spbS1 ASN 117 H -0.47 0.35 -0.47 -0.55 8.53 7.40 1spbS1 ASN 117 HA -0.40 0.18 0.69 -0.75 4.76 4.47 1spbS1 ASN 117 HB2 -1.75 0.05 -0.02 -0.04 2.88 1.12 1spbS1 ASN 117 HB3 -0.80 -0.04 0.04 -0.04 2.79 1.94 1spbS1 ASN 117 HD21 -1.02 -0.10 -0.10 -0.04 7.03 5.76 1spbS1 ASN 117 HD22 -1.69 0.50 0.02 -0.04 7.74 6.53 1spbS1 ASN 118 H -0.21 0.32 -0.42 -0.55 8.53 7.67 1spbS1 ASN 118 HA -0.11 0.14 0.30 -0.75 4.76 4.34 1spbS1 ASN 118 HB2 -0.09 -0.02 0.07 -0.04 2.88 2.80 1spbS1 ASN 118 HB3 -0.07 0.02 0.08 -0.04 2.79 2.78 1spbS1 ASN 118 HD21 -0.07 -0.09 0.01 -0.04 7.03 6.84 1spbS1 ASN 118 HD22 -0.07 0.07 0.05 -0.04 7.74 7.75 1spbS1 MET 119 H -0.14 0.46 -0.03 -0.55 8.47 8.22 1spbS1 MET 119 HA -0.10 -0.02 0.48 -0.75 4.52 4.12 1spbS1 MET 119 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 1spbS1 MET 119 HB3 0.01 -0.03 -0.01 -0.04 2.03 1.96 1spbS1 MET 119 HG2 -0.13 0.06 -0.08 -0.04 2.63 2.44 1spbS1 MET 119 HG3 0.10 -0.15 -0.06 -0.04 2.56 2.42 1spbS1 MET 119 HE3 -0.84 0.02 -0.27 -0.04 2.10 0.97 1spbS1 ASP 120 H -0.00 0.31 0.36 -0.55 8.40 8.51 1spbS1 ASP 120 HA 0.01 0.20 0.77 -0.75 4.63 4.86 1spbS1 ASP 120 HB2 0.04 0.03 0.30 -0.04 2.71 3.04 1spbS1 ASP 120 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 1spbS1 VAL 121 H 0.04 0.47 0.37 -0.55 8.24 8.57 1spbS1 VAL 121 HA 0.05 0.27 0.97 -0.75 4.13 4.66 1spbS1 VAL 121 HB 0.07 -0.09 0.03 -0.04 2.12 2.08 1spbS1 VAL 121 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 1spbS1 VAL 121 HG23 0.06 0.02 -0.25 -0.04 0.95 0.74 1spbS1 ILE 122 H 0.05 0.85 0.37 -0.55 8.25 8.97 1spbS1 ILE 122 HA 0.07 0.08 0.87 -0.75 4.18 4.45 1spbS1 ILE 122 HB 0.05 0.05 0.04 -0.04 1.89 1.99 1spbS1 ILE 122 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 1spbS1 ILE 122 HG13 0.05 0.01 -0.34 -0.04 1.21 0.90 1spbS1 ILE 122 HG23 0.05 -0.02 -0.24 -0.04 0.93 0.68 1spbS1 ILE 122 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 1spbS1 ASN 123 H 0.07 0.68 0.36 -0.55 8.53 9.09 1spbS1 ASN 123 HA 0.05 0.22 0.82 -0.75 4.76 5.09 1spbS1 ASN 123 HB2 0.06 0.03 -0.11 -0.04 2.88 2.82 1spbS1 ASN 123 HB3 0.06 -0.05 0.06 -0.04 2.79 2.81 1spbS1 ASN 123 HD21 0.06 0.00 -0.18 -0.04 7.03 6.88 1spbS1 ASN 123 HD22 0.06 -0.06 -0.20 -0.04 7.74 7.49 1spbS1 MET 124 H 0.04 0.67 0.30 -0.55 8.47 8.93 1spbS1 MET 124 HA 0.04 0.23 0.94 -0.75 4.52 4.97 1spbS1 MET 124 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 1spbS1 MET 124 HB3 0.01 -0.04 0.06 -0.04 2.03 2.03 1spbS1 MET 124 HG2 0.04 0.04 -0.04 -0.04 2.63 2.63 1spbS1 MET 124 HG3 0.04 0.00 -0.45 -0.04 2.56 2.11 1spbS1 MET 124 HE3 0.04 0.02 -0.15 -0.04 2.10 1.96 1spbS1 SER 125 H 0.04 0.30 0.04 -0.55 8.46 8.29 1spbS1 SER 125 HA 0.04 0.02 0.69 -0.75 4.49 4.49 1spbS1 SER 125 HB2 0.06 0.00 0.13 -0.04 3.95 4.11 1spbS1 SER 125 HB3 0.07 -0.11 0.26 -0.04 3.93 4.10 1spbS1 LEU 126 H 0.00 0.57 -0.40 -0.55 8.37 8.00 1spbS1 LEU 126 HA -0.03 0.08 0.69 -0.75 4.35 4.33 1spbS1 LEU 126 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1spbS1 LEU 126 HB3 -0.01 0.03 -0.36 -0.04 1.64 1.26 1spbS1 LEU 126 HG 0.00 -0.10 -0.22 -0.04 1.64 1.28 1spbS1 LEU 126 HD13 -0.03 0.01 -0.26 -0.04 0.93 0.61 1spbS1 LEU 126 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 1spbS1 GLY 127 H -0.01 0.25 0.22 -0.55 8.43 8.34 1spbS1 GLY 127 HA2 -0.05 0.27 0.71 -0.51 4.01 4.43 1spbS1 GLY 127 HA3 -0.02 -0.00 -0.03 -0.51 4.01 3.45 1spbS1 GLY 128 H 0.09 0.52 0.35 -0.55 8.43 8.85 1spbS1 GLY 128 HA2 0.10 0.17 0.78 -0.51 4.01 4.56 1spbS1 GLY 128 HA3 0.30 0.00 0.33 -0.51 4.01 4.13 1spbS1 PRO 129 HA 0.07 0.18 0.51 -0.51 4.44 4.69 1spbS1 PRO 129 HB2 0.04 0.05 0.04 -0.04 2.28 2.37 1spbS1 PRO 129 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 1spbS1 PRO 129 HG2 0.02 -0.01 0.14 -0.04 2.03 2.14 1spbS1 PRO 129 HG3 0.02 0.07 0.11 -0.04 2.03 2.18 1spbS1 PRO 129 HD2 0.06 0.08 0.28 -0.04 3.68 4.06 1spbS1 PRO 129 HD3 0.04 0.16 0.21 -0.04 3.65 4.02 1spbS1 SER 130 H 0.13 0.06 -0.14 -0.55 8.46 7.97 1spbS1 SER 130 HA 0.13 0.11 0.62 -0.75 4.49 4.60 1spbS1 SER 130 HB2 -0.10 -0.05 0.08 -0.04 3.95 3.84 1spbS1 SER 130 HB3 -0.06 0.06 0.04 -0.04 3.93 3.92 1spbS1 GLY 131 H -0.12 0.13 0.16 -0.55 8.43 8.06 1spbS1 GLY 131 HA2 -1.48 0.05 0.36 -0.51 4.01 2.44 1spbS1 GLY 131 HA3 -0.57 0.06 0.35 -0.51 4.01 3.33 1spbS1 SER 132 H -0.02 0.25 0.15 -0.55 8.46 8.29 1spbS1 SER 132 HA 0.01 0.10 0.37 -0.75 4.49 4.21 1spbS1 SER 132 HB2 0.36 0.25 0.06 -0.04 3.95 4.58 1spbS1 SER 132 HB3 0.26 -0.06 0.19 -0.04 3.93 4.28 1spbS1 ALA 133 H -0.01 0.25 0.08 -0.55 8.40 8.17 1spbS1 ALA 133 HA -0.07 0.16 0.68 -0.75 4.34 4.36 1spbS1 ALA 133 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 1spbS1 ALA 134 H -0.00 0.03 -0.16 -0.55 8.40 7.72 1spbS1 ALA 134 HA -0.02 0.16 0.46 -0.75 4.34 4.18 1spbS1 ALA 134 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 1spbS1 LEU 135 H 0.06 -0.01 -0.16 -0.55 8.37 7.71 1spbS1 LEU 135 HA -0.01 0.07 0.23 -0.75 4.35 3.88 1spbS1 LEU 135 HB2 0.01 -0.02 0.06 -0.04 1.64 1.65 1spbS1 LEU 135 HB3 0.14 -0.01 0.15 -0.04 1.64 1.88 1spbS1 LEU 135 HG 0.25 0.04 -0.01 -0.04 1.64 1.87 1spbS1 LEU 135 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.81 1spbS1 LEU 135 HD23 -0.54 0.01 -0.10 -0.04 0.89 0.23 1spbS1 LYS 136 H -0.27 0.35 -0.34 -0.55 8.42 7.60 1spbS1 LYS 136 HA -0.87 -0.00 0.08 -0.75 4.32 2.78 1spbS1 LYS 136 HB2 -0.65 0.06 0.15 -0.04 1.87 1.38 1spbS1 LYS 136 HB3 -0.28 0.13 0.05 -0.04 1.79 1.65 1spbS1 LYS 136 HG2 -0.30 -0.00 -0.03 -0.04 1.46 1.09 1spbS1 LYS 136 HG3 -0.84 -0.04 0.03 -0.04 1.46 0.57 1spbS1 LYS 136 HD2 -0.09 -0.03 0.00 -0.04 1.69 1.53 1spbS1 LYS 136 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 1spbS1 LYS 136 HE2 0.02 -0.03 0.03 -0.04 2.99 2.96 1spbS1 LYS 136 HE3 0.05 0.03 0.01 -0.04 2.99 3.03 1spbS1 ALA 137 H -0.13 0.45 -0.08 -0.55 8.40 8.08 1spbS1 ALA 137 HA -0.09 0.04 0.62 -0.75 4.34 4.16 1spbS1 ALA 137 HB3 -0.05 0.00 0.16 -0.04 1.41 1.47 1spbS1 ALA 138 H -0.06 0.54 -0.10 -0.55 8.40 8.23 1spbS1 ALA 138 HA -0.03 0.05 0.31 -0.75 4.34 3.92 1spbS1 ALA 138 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1spbS1 VAL 139 H -0.06 0.48 -0.01 -0.55 8.24 8.09 1spbS1 VAL 139 HA 0.00 0.06 0.35 -0.75 4.13 3.79 1spbS1 VAL 139 HB 0.04 0.04 -0.03 -0.04 2.12 2.13 1spbS1 VAL 139 HG13 0.08 -0.00 -0.07 -0.04 0.97 0.93 1spbS1 VAL 139 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.87 1spbS1 ASP 140 H -0.08 0.49 -0.23 -0.55 8.40 8.04 1spbS1 ASP 140 HA -0.03 0.00 0.18 -0.75 4.63 4.04 1spbS1 ASP 140 HB2 -0.07 0.08 0.17 -0.04 2.71 2.85 1spbS1 ASP 140 HB3 -0.04 -0.03 0.08 -0.04 2.70 2.67 1spbS1 LYS 141 H -0.04 0.45 -0.17 -0.55 8.42 8.11 1spbS1 LYS 141 HA -0.02 -0.00 0.46 -0.75 4.32 4.00 1spbS1 LYS 141 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.91 1spbS1 LYS 141 HB3 -0.03 0.09 0.12 -0.04 1.79 1.93 1spbS1 LYS 141 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.33 1spbS1 LYS 141 HG3 -0.02 0.02 -0.06 -0.04 1.46 1.35 1spbS1 LYS 141 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1spbS1 LYS 141 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 1spbS1 LYS 141 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1spbS1 LYS 141 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.85 1spbS1 ALA 142 H -0.01 0.38 -0.25 -0.55 8.40 7.98 1spbS1 ALA 142 HA -0.01 0.06 0.22 -0.75 4.34 3.86 1spbS1 ALA 142 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1spbS1 VAL 143 H -0.00 0.43 -0.18 -0.55 8.24 7.94 1spbS1 VAL 143 HA 0.01 0.19 0.25 -0.75 4.13 3.82 1spbS1 VAL 143 HB -0.00 0.04 0.17 -0.04 2.12 2.29 1spbS1 VAL 143 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1spbS1 VAL 143 HG23 0.02 0.06 0.02 -0.04 0.95 1.01 1spbS1 ALA 144 H -0.01 0.66 0.10 -0.55 8.40 8.61 1spbS1 ALA 144 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 1spbS1 ALA 144 HB3 -0.01 -0.03 0.16 -0.04 1.41 1.48 1spbS1 SER 145 H -0.01 0.51 -0.40 -0.55 8.46 8.01 1spbS1 SER 145 HA -0.01 -0.02 0.61 -0.75 4.49 4.31 1spbS1 SER 145 HB2 -0.02 -0.10 0.05 -0.04 3.95 3.83 1spbS1 SER 145 HB3 -0.01 0.18 0.13 -0.04 3.93 4.18 1spbS1 GLY 146 H -0.00 0.68 -0.08 -0.55 8.43 8.48 1spbS1 GLY 146 HA2 0.01 -0.13 0.35 -0.51 4.01 3.73 1spbS1 GLY 146 HA3 0.01 0.05 0.61 -0.51 4.01 4.17 1spbS1 VAL 147 H 0.00 0.52 -0.03 -0.55 8.24 8.19 1spbS1 VAL 147 HA 0.02 0.25 0.48 -0.75 4.13 4.12 1spbS1 VAL 147 HB 0.01 -0.16 -0.25 -0.04 2.12 1.68 1spbS1 VAL 147 HG13 0.02 -0.03 -0.55 -0.04 0.97 0.37 1spbS1 VAL 147 HG23 -0.01 0.12 -0.15 -0.04 0.95 0.87 1spbS1 VAL 148 H 0.04 0.77 0.31 -0.55 8.24 8.81 1spbS1 VAL 148 HA 0.04 0.03 0.52 -0.75 4.13 3.97 1spbS1 VAL 148 HB 0.05 -0.02 0.27 -0.04 2.12 2.39 1spbS1 VAL 148 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 1spbS1 VAL 148 HG23 0.06 0.03 0.07 -0.04 0.95 1.07 1spbS1 VAL 149 H 0.03 0.28 0.23 -0.55 8.24 8.23 1spbS1 VAL 149 HA 0.04 0.09 0.85 -0.75 4.13 4.36 1spbS1 VAL 149 HB 0.04 0.09 0.04 -0.04 2.12 2.25 1spbS1 VAL 149 HG13 0.04 -0.04 -0.22 -0.04 0.97 0.71 1spbS1 VAL 149 HG23 0.03 0.05 -0.24 -0.04 0.95 0.74 1spbS1 VAL 150 H 0.05 0.67 0.35 -0.55 8.24 8.76 1spbS1 VAL 150 HA 0.04 0.19 0.76 -0.75 4.13 4.37 1spbS1 VAL 150 HB 0.05 0.04 0.06 -0.04 2.12 2.23 1spbS1 VAL 150 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.80 1spbS1 VAL 150 HG23 0.05 0.01 -0.34 -0.04 0.95 0.63 1spbS1 ALA 151 H 0.03 1.02 0.40 -0.55 8.40 9.31 1spbS1 ALA 151 HA 0.03 0.05 1.04 -0.75 4.34 4.71 1spbS1 ALA 151 HB3 0.02 0.01 -0.11 -0.04 1.41 1.28 1spbS1 ALA 152 H 0.03 0.53 0.35 -0.55 8.40 8.76 1spbS1 ALA 152 HA 0.04 0.21 0.65 -0.75 4.34 4.49 1spbS1 ALA 152 HB3 0.03 -0.06 -0.05 -0.04 1.41 1.29 1spbS1 ALA 153 H 0.02 0.56 0.18 -0.55 8.40 8.61 1spbS1 ALA 153 HA -0.03 0.15 0.43 -0.75 4.34 4.13 1spbS1 ALA 153 HB3 -0.02 -0.00 -0.21 -0.04 1.41 1.13 1spbS1 GLY 154 H 0.02 -0.02 -0.29 -0.55 8.43 7.59 1spbS1 GLY 154 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 1spbS1 GLY 154 HA3 -0.01 0.30 0.87 -0.51 4.01 4.67 1spbS1 ASN 155 H 0.02 0.19 0.13 -0.55 8.53 8.32 1spbS1 ASN 155 HA 0.22 0.37 0.66 -0.75 4.76 5.25 1spbS1 ASN 155 HB2 -0.01 0.05 0.17 -0.04 2.88 3.06 1spbS1 ASN 155 HB3 0.01 0.05 0.19 -0.04 2.79 3.00 1spbS1 ASN 155 HD21 -0.11 -0.12 0.12 -0.04 7.03 6.88 1spbS1 ASN 155 HD22 -0.13 0.15 0.08 -0.04 7.74 7.80 1spbS1 GLU 156 H 0.02 0.11 -0.29 -0.55 8.60 7.89 1spbS1 GLU 156 HA 0.02 0.20 0.44 -0.75 4.29 4.20 1spbS1 GLU 156 HB2 -0.01 0.18 0.06 -0.04 2.09 2.27 1spbS1 GLU 156 HB3 -0.00 0.02 0.05 -0.04 1.99 2.01 1spbS1 GLU 156 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.32 1spbS1 GLU 156 HG3 0.00 0.02 -0.06 -0.04 2.34 2.25 1spbS1 GLY 157 H -0.00 0.29 -0.51 -0.55 8.43 7.66 1spbS1 GLY 157 HA2 -0.09 0.17 0.03 -0.51 4.01 3.62 1spbS1 GLY 157 HA3 -0.03 -0.01 0.43 -0.51 4.01 3.88 1spbS1 THR 158 H -0.05 0.15 0.18 -0.55 8.28 8.01 1spbS1 THR 158 HA -0.02 0.15 0.61 -0.75 4.39 4.37 1spbS1 THR 158 HB 0.07 0.02 0.09 -0.04 4.32 4.47 1spbS1 THR 158 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.06 1spbS1 SER 159 H 0.01 0.30 -0.10 -0.55 8.46 8.12 1spbS1 SER 159 HA 0.00 0.11 0.33 -0.75 4.49 4.18 1spbS1 SER 159 HB2 -0.00 0.18 -0.07 -0.04 3.95 4.01 1spbS1 SER 159 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 1spbS1 GLY 160 H 0.02 0.14 -0.13 -0.55 8.43 7.91 1spbS1 GLY 160 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1spbS1 GLY 160 HA3 -0.00 0.00 0.42 -0.51 4.01 3.92 1spbS1 SER 161 H -0.01 0.14 0.24 -0.55 8.46 8.28 1spbS1 SER 161 HA -0.05 0.14 0.55 -0.75 4.49 4.37 1spbS1 SER 161 HB2 -0.06 0.02 0.09 -0.04 3.95 3.96 1spbS1 SER 161 HB3 -0.04 -0.04 0.05 -0.04 3.93 3.86 1spbS1 SER 162 H -0.00 0.32 -0.08 -0.55 8.46 8.15 1spbS1 SER 162 HA 0.00 0.06 0.87 -0.75 4.49 4.67 1spbS1 SER 162 HB2 0.00 0.05 0.17 -0.04 3.95 4.13 1spbS1 SER 162 HB3 0.00 -0.07 0.09 -0.04 3.93 3.92 1spbS1 SER 163 H 0.01 0.11 0.22 -0.55 8.46 8.25 1spbS1 SER 163 HA 0.02 0.27 0.91 -0.75 4.49 4.93 1spbS1 SER 163 HB2 0.04 -0.02 0.22 -0.04 3.95 4.14 1spbS1 SER 163 HB3 -0.00 -0.01 0.20 -0.04 3.93 4.08 1spbS1 THR 164 H -0.01 0.58 0.24 -0.55 8.28 8.54 1spbS1 THR 164 HA -0.03 0.14 0.59 -0.75 4.39 4.33 1spbS1 THR 164 HB -0.02 -0.07 -0.10 -0.04 4.32 4.09 1spbS1 THR 164 HG23 -0.01 0.03 -0.37 -0.04 1.22 0.82 1spbS1 VAL 165 H -0.07 0.07 -0.10 -0.55 8.24 7.59 1spbS1 VAL 165 HA -0.08 0.26 0.53 -0.75 4.13 4.08 1spbS1 VAL 165 HB -0.15 -0.05 -0.03 -0.04 2.12 1.85 1spbS1 VAL 165 HG13 -0.12 0.04 -0.28 -0.04 0.97 0.57 1spbS1 VAL 165 HG23 -0.04 -0.01 -0.32 -0.04 0.95 0.54 1spbS1 GLY 166 H -0.10 0.45 0.19 -0.55 8.43 8.43 1spbS1 GLY 166 HA2 -0.14 0.22 0.63 -0.51 4.01 4.21 1spbS1 GLY 166 HA3 -0.07 -0.11 0.16 -0.51 4.01 3.48 1spbS1 TYR 167 H 0.05 0.66 0.25 -0.55 8.29 8.70 1spbS1 TYR 167 HA -0.33 -0.05 0.58 -0.75 4.56 4.00 1spbS1 TYR 167 HB2 -0.03 0.11 0.02 -0.04 3.06 3.12 1spbS1 TYR 167 HB3 -0.29 -0.07 -0.03 -0.04 2.98 2.54 1spbS1 TYR 167 HD2 -0.81 0.05 -0.37 -0.04 7.15 5.97 1spbS1 TYR 167 HE2 -0.08 0.11 -0.07 -0.04 6.85 6.77 1spbS1 PRO 168 HA -0.10 -0.04 0.33 -0.51 4.44 4.12 1spbS1 PRO 168 HB2 0.14 0.08 -0.02 -0.04 2.28 2.43 1spbS1 PRO 168 HB3 0.11 -0.05 0.03 -0.04 2.02 2.07 1spbS1 PRO 168 HG2 0.01 0.12 0.01 -0.04 2.03 2.12 1spbS1 PRO 168 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 1spbS1 PRO 168 HD2 -0.06 0.37 0.36 -0.04 3.68 4.31 1spbS1 PRO 168 HD3 -0.13 -0.01 0.26 -0.04 3.65 3.72 1spbS1 GLY 169 H -0.08 0.21 -0.12 -0.55 8.43 7.89 1spbS1 GLY 169 HA2 -0.01 0.05 0.07 -0.51 4.01 3.60 1spbS1 GLY 169 HA3 -0.06 0.07 0.16 -0.51 4.01 3.67 1spbS1 LYS 170 H -0.30 0.26 -0.20 -0.55 8.42 7.63 1spbS1 LYS 170 HA -0.18 0.05 0.20 -0.75 4.32 3.63 1spbS1 LYS 170 HB2 -0.88 0.12 -0.46 -0.04 1.87 0.61 1spbS1 LYS 170 HB3 -0.87 -0.11 -0.20 -0.04 1.79 0.57 1spbS1 LYS 170 HG2 -0.25 -0.04 -0.01 -0.04 1.46 1.12 1spbS1 LYS 170 HG3 -0.30 -0.07 -0.13 -0.04 1.46 0.92 1spbS1 LYS 170 HD2 -0.61 0.42 -0.09 -0.04 1.69 1.38 1spbS1 LYS 170 HD3 -1.00 -0.11 -0.11 -0.04 1.68 0.42 1spbS1 LYS 170 HE2 -0.09 -0.05 -0.02 -0.04 2.99 2.79 1spbS1 LYS 170 HE3 -0.13 -0.10 -0.03 -0.04 2.99 2.69 1spbS1 TYR 171 H -0.09 0.31 -0.37 -0.55 8.29 7.58 1spbS1 TYR 171 HA 0.08 0.08 0.45 -0.75 4.56 4.41 1spbS1 TYR 171 HB2 0.06 0.16 0.08 -0.04 3.06 3.32 1spbS1 TYR 171 HB3 0.05 -0.08 0.06 -0.04 2.98 2.98 1spbS1 TYR 171 HD2 0.11 0.11 -0.03 -0.04 7.15 7.30 1spbS1 TYR 171 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 1spbS1 PRO 172 HA 0.05 0.22 0.49 -0.51 4.44 4.70 1spbS1 PRO 172 HB2 0.04 0.01 0.05 -0.04 2.28 2.34 1spbS1 PRO 172 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 1spbS1 PRO 172 HG2 0.07 -0.01 0.09 -0.04 2.03 2.13 1spbS1 PRO 172 HG3 0.08 0.05 0.10 -0.04 2.03 2.22 1spbS1 PRO 172 HD2 0.20 -0.01 0.20 -0.04 3.68 4.03 1spbS1 PRO 172 HD3 0.22 0.18 0.21 -0.04 3.65 4.21 1spbS1 SER 173 H 0.09 -0.05 -0.31 -0.55 8.46 7.65 1spbS1 SER 173 HA 0.03 0.12 0.26 -0.75 4.49 4.14 1spbS1 SER 173 HB2 0.02 0.05 -0.05 -0.04 3.95 3.93 1spbS1 SER 173 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85 1spbS1 VAL 174 H 0.09 0.24 -0.35 -0.55 8.24 7.67 1spbS1 VAL 174 HA 0.05 0.15 0.59 -0.75 4.13 4.17 1spbS1 VAL 174 HB 0.08 0.23 -0.09 -0.04 2.12 2.30 1spbS1 VAL 174 HG13 0.04 -0.05 -0.47 -0.04 0.97 0.45 1spbS1 VAL 174 HG23 0.13 -0.07 -0.18 -0.04 0.95 0.79 1spbS1 ILE 175 H 0.04 0.65 0.35 -0.55 8.25 8.74 1spbS1 ILE 175 HA 0.02 0.15 0.68 -0.75 4.18 4.27 1spbS1 ILE 175 HB 0.03 -0.09 0.17 -0.04 1.89 1.96 1spbS1 ILE 175 HG12 0.02 0.02 -0.06 -0.04 1.49 1.44 1spbS1 ILE 175 HG13 0.02 0.06 -0.12 -0.04 1.21 1.13 1spbS1 ILE 175 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.74 1spbS1 ILE 175 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 1spbS1 ALA 176 H 0.01 0.38 0.18 -0.55 8.40 8.43 1spbS1 ALA 176 HA 0.00 0.21 0.82 -0.75 4.34 4.62 1spbS1 ALA 176 HB3 -0.03 0.10 0.01 -0.04 1.41 1.45 1spbS1 VAL 177 H 0.01 0.46 0.30 -0.55 8.24 8.46 1spbS1 VAL 177 HA 0.01 0.37 0.97 -0.75 4.13 4.73 1spbS1 VAL 177 HB 0.04 -0.16 0.05 -0.04 2.12 2.01 1spbS1 VAL 177 HG13 0.04 0.06 -0.34 -0.04 0.97 0.69 1spbS1 VAL 177 HG23 0.04 0.06 -0.18 -0.04 0.95 0.83 1spbS1 GLY 178 H -0.01 0.51 0.24 -0.55 8.43 8.63 1spbS1 GLY 178 HA2 -0.02 -0.06 0.61 -0.51 4.01 4.03 1spbS1 GLY 178 HA3 -0.06 0.17 0.28 -0.51 4.01 3.89 1spbS1 ALA 179 H -0.09 0.12 0.22 -0.55 8.40 8.09 1spbS1 ALA 179 HA -0.01 0.44 1.19 -0.75 4.34 5.20 1spbS1 ALA 179 HB3 0.03 -0.05 0.03 -0.04 1.41 1.38 1spbS1 VAL 180 H -0.03 0.58 0.20 -0.55 8.24 8.44 1spbS1 VAL 180 HA -0.04 0.19 0.53 -0.75 4.13 4.06 1spbS1 VAL 180 HB 0.04 0.08 -0.18 -0.04 2.12 2.02 1spbS1 VAL 180 HG13 0.13 0.02 -0.38 -0.04 0.97 0.70 1spbS1 VAL 180 HG23 0.02 0.01 -0.29 -0.04 0.95 0.66 1spbS1 ASP 181 H 0.00 0.72 0.06 -0.55 8.40 8.64 1spbS1 ASP 181 HA 0.04 0.07 0.79 -0.75 4.63 4.77 1spbS1 ASP 181 HB2 0.03 -0.03 0.15 -0.04 2.71 2.81 1spbS1 ASP 181 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1spbS1 SER 182 H 0.04 0.17 0.14 -0.55 8.46 8.26 1spbS1 SER 182 HA 0.15 0.15 0.37 -0.75 4.49 4.40 1spbS1 SER 182 HB2 -0.11 0.08 0.11 -0.04 3.95 3.99 1spbS1 SER 182 HB3 0.01 0.02 0.13 -0.04 3.93 4.04 1spbS1 SER 183 H 0.03 -0.02 -0.24 -0.55 8.46 7.69 1spbS1 SER 183 HA 0.04 0.24 0.65 -0.75 4.49 4.67 1spbS1 SER 183 HB2 0.02 0.08 0.12 -0.04 3.95 4.13 1spbS1 SER 183 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 1spbS1 ASN 184 H 0.06 0.41 -0.40 -0.55 8.53 8.05 1spbS1 ASN 184 HA 0.07 0.04 0.19 -0.75 4.76 4.31 1spbS1 ASN 184 HB2 0.03 0.12 -0.07 -0.04 2.88 2.92 1spbS1 ASN 184 HB3 0.04 -0.03 0.13 -0.04 2.79 2.89 1spbS1 ASN 184 HD21 0.02 0.05 -0.03 -0.04 7.03 7.03 1spbS1 ASN 184 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1spbS1 GLN 185 H 0.06 -0.08 -0.56 -0.55 8.47 7.35 1spbS1 GLN 185 HA 0.19 0.13 0.69 -0.75 4.36 4.61 1spbS1 GLN 185 HB2 0.06 0.10 -0.07 -0.04 2.15 2.21 1spbS1 GLN 185 HB3 0.04 -0.15 -0.04 -0.04 2.02 1.83 1spbS1 GLN 185 HG2 0.04 -0.03 -0.06 -0.04 2.40 2.30 1spbS1 GLN 185 HG3 0.02 0.10 -0.21 -0.04 2.39 2.26 1spbS1 GLN 185 HE21 0.09 -0.00 -0.01 -0.04 6.97 7.01 1spbS1 GLN 185 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 1spbS1 ARG 186 H 0.19 0.15 0.12 -0.55 8.46 8.37 1spbS1 ARG 186 HA -0.22 0.14 0.45 -0.75 4.34 3.96 1spbS1 ARG 186 HB2 -0.93 -0.03 0.08 -0.04 1.90 0.98 1spbS1 ARG 186 HB3 -0.27 -0.08 0.06 -0.04 1.80 1.48 1spbS1 ARG 186 HG2 -0.43 0.07 0.02 -0.04 1.67 1.29 1spbS1 ARG 186 HG3 -0.67 0.19 0.03 -0.04 1.67 1.17 1spbS1 ARG 186 HD2 -0.61 0.11 0.05 -0.04 3.22 2.74 1spbS1 ARG 186 HD3 -0.48 -0.16 -0.04 -0.04 3.22 2.50 1spbS1 ALA 187 H -0.29 0.68 0.32 -0.55 8.40 8.57 1spbS1 ALA 187 HA -0.27 0.01 0.55 -0.75 4.34 3.87 1spbS1 ALA 187 HB3 -0.90 -0.03 0.02 -0.04 1.41 0.45 1spbS1 SER 188 H -0.19 0.14 0.13 -0.55 8.46 7.99 1spbS1 SER 188 HA -0.18 0.19 0.54 -0.75 4.49 4.29 1spbS1 SER 188 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 1spbS1 SER 188 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 1spbS1 PHE 189 H -0.33 -0.03 -0.32 -0.55 8.34 7.11 1spbS1 PHE 189 HA -0.05 0.19 0.40 -0.75 4.62 4.41 1spbS1 PHE 189 HB2 -0.03 0.08 0.01 -0.04 3.15 3.17 1spbS1 PHE 189 HB3 -0.02 0.02 -0.00 -0.04 3.06 3.01 1spbS1 PHE 189 HD2 -0.02 0.02 -0.18 -0.04 7.28 7.06 1spbS1 PHE 189 HE2 -0.01 -0.05 -0.08 -0.04 7.38 7.20 1spbS1 PHE 189 HZ 0.00 0.11 -0.05 -0.04 7.32 7.35 1spbS1 SER 190 H -0.57 0.24 -0.41 -0.55 8.46 7.17 1spbS1 SER 190 HA -0.05 -0.04 0.66 -0.75 4.49 4.30 1spbS1 SER 190 HB2 -0.51 -0.22 0.22 -0.04 3.95 3.40 1spbS1 SER 190 HB3 -0.38 0.28 0.18 -0.04 3.93 3.98 1spbS1 SER 191 H -0.02 0.44 0.18 -0.55 8.46 8.52 1spbS1 SER 191 HA -0.07 0.16 0.27 -0.75 4.49 4.10 1spbS1 SER 191 HB2 -0.03 -0.04 -0.33 -0.04 3.95 3.51 1spbS1 SER 191 HB3 -0.04 -0.01 -0.48 -0.04 3.93 3.36 1spbS1 VAL 192 H -0.06 0.21 0.14 -0.55 8.24 7.99 1spbS1 VAL 192 HA -0.02 0.21 0.72 -0.75 4.13 4.27 1spbS1 VAL 192 HB 0.14 0.25 0.13 -0.04 2.12 2.60 1spbS1 VAL 192 HG13 -0.56 0.04 -0.09 -0.04 0.97 0.33 1spbS1 VAL 192 HG23 0.02 0.05 -0.05 -0.04 0.95 0.93 1spbS1 GLY 193 H 0.15 0.73 0.30 -0.55 8.43 9.06 1spbS1 GLY 193 HA2 0.26 0.08 0.46 -0.51 4.01 4.31 1spbS1 GLY 193 HA3 0.09 0.01 0.54 -0.51 4.01 4.14 1spbS1 PRO 194 HA -0.24 0.13 0.32 -0.51 4.44 4.15 1spbS1 PRO 194 HB2 0.02 0.08 0.07 -0.04 2.28 2.41 1spbS1 PRO 194 HB3 0.15 -0.00 0.11 -0.04 2.02 2.24 1spbS1 PRO 194 HG2 0.08 0.06 0.09 -0.04 2.03 2.21 1spbS1 PRO 194 HG3 0.19 0.04 0.10 -0.04 2.03 2.33 1spbS1 PRO 194 HD2 0.12 0.07 0.23 -0.04 3.68 4.06 1spbS1 PRO 194 HD3 0.33 0.15 0.20 -0.04 3.65 4.30 1spbS1 GLU 195 H 0.01 -0.05 -0.47 -0.55 8.60 7.54 1spbS1 GLU 195 HA -0.02 0.21 0.34 -0.75 4.29 4.06 1spbS1 GLU 195 HB2 -0.07 -0.10 -0.09 -0.04 2.09 1.79 1spbS1 GLU 195 HB3 -0.04 0.22 0.02 -0.04 1.99 2.15 1spbS1 GLU 195 HG2 -0.07 0.08 0.03 -0.04 2.34 2.33 1spbS1 GLU 195 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.25 1spbS1 LEU 196 H -0.02 0.26 -0.37 -0.55 8.37 7.70 1spbS1 LEU 196 HA -0.02 -0.09 0.51 -0.75 4.35 4.00 1spbS1 LEU 196 HB2 -0.01 -0.15 -0.14 -0.04 1.64 1.30 1spbS1 LEU 196 HB3 0.00 0.21 0.05 -0.04 1.64 1.86 1spbS1 LEU 196 HG -0.01 0.00 -0.34 -0.04 1.64 1.26 1spbS1 LEU 196 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.65 1spbS1 LEU 196 HD23 -0.03 -0.01 -0.44 -0.04 0.89 0.36 1spbS1 ASP 197 H -0.01 0.46 0.38 -0.55 8.40 8.68 1spbS1 ASP 197 HA -0.02 0.23 1.21 -0.75 4.63 5.30 1spbS1 ASP 197 HB2 0.00 -0.09 0.16 -0.04 2.71 2.74 1spbS1 ASP 197 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 1spbS1 VAL 198 H 0.01 0.41 0.33 -0.55 8.24 8.43 1spbS1 VAL 198 HA 0.03 0.14 0.58 -0.75 4.13 4.12 1spbS1 VAL 198 HB 0.03 0.08 0.07 -0.04 2.12 2.25 1spbS1 VAL 198 HG13 0.02 0.04 -0.12 -0.04 0.97 0.86 1spbS1 VAL 198 HG23 0.03 -0.04 -0.24 -0.04 0.95 0.67 1spbS1 MET 199 H 0.04 0.70 0.22 -0.55 8.47 8.88 1spbS1 MET 199 HA 0.01 0.21 0.69 -0.75 4.52 4.68 1spbS1 MET 199 HB2 0.07 -0.00 -0.22 -0.04 2.15 1.96 1spbS1 MET 199 HB3 0.02 -0.11 -0.18 -0.04 2.03 1.72 1spbS1 MET 199 HG2 0.11 0.34 -0.17 -0.04 2.63 2.87 1spbS1 MET 199 HG3 0.14 -0.05 -0.18 -0.04 2.56 2.42 1spbS1 MET 199 HE3 -0.28 0.02 -0.16 -0.04 2.10 1.63 1spbS1 ALA 200 H -0.00 0.50 0.27 -0.55 8.40 8.62 1spbS1 ALA 200 HA -0.05 0.11 0.50 -0.75 4.34 4.15 1spbS1 ALA 200 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.35 1spbS1 PRO 201 HA -0.06 0.12 0.58 -0.51 4.44 4.57 1spbS1 PRO 201 HB2 -0.48 -0.01 0.13 -0.04 2.28 1.87 1spbS1 PRO 201 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.98 1spbS1 PRO 201 HG2 -0.18 0.10 0.13 -0.04 2.03 2.03 1spbS1 PRO 201 HG3 -0.09 0.07 -0.02 -0.04 2.03 1.95 1spbS1 PRO 201 HD2 -0.77 0.13 0.16 -0.04 3.68 3.16 1spbS1 PRO 201 HD3 -0.17 0.19 0.17 -0.04 3.65 3.80 1spbS1 GLY 202 H 0.03 0.52 0.41 -0.55 8.43 8.83 1spbS1 GLY 202 HA2 0.15 0.14 0.38 -0.51 4.01 4.17 1spbS1 GLY 202 HA3 0.16 -0.07 0.46 -0.51 4.01 4.05 1spbS1 VAL 203 H 0.10 0.26 0.12 -0.55 8.24 8.17 1spbS1 VAL 203 HA 0.19 0.03 0.70 -0.75 4.13 4.29 1spbS1 VAL 203 HB 0.08 -0.04 0.13 -0.04 2.12 2.25 1spbS1 VAL 203 HG13 0.11 0.02 -0.03 -0.04 0.97 1.03 1spbS1 VAL 203 HG23 0.06 0.03 -0.30 -0.04 0.95 0.70 1spbS1 SER 204 H 0.09 0.09 0.06 -0.55 8.46 8.16 1spbS1 SER 204 HA 0.07 -0.01 0.19 -0.75 4.49 3.99 1spbS1 SER 204 HB2 0.05 -0.01 0.02 -0.04 3.95 3.97 1spbS1 SER 204 HB3 0.06 0.01 -0.17 -0.04 3.93 3.79 1spbS1 ILE 205 H 0.13 0.68 -0.02 -0.55 8.25 8.50 1spbS1 ILE 205 HA 0.17 0.01 0.64 -0.75 4.18 4.24 1spbS1 ILE 205 HB 0.27 0.04 0.01 -0.04 1.89 2.16 1spbS1 ILE 205 HG12 0.17 -0.09 -0.54 -0.04 1.49 0.99 1spbS1 ILE 205 HG13 0.29 0.19 -0.37 -0.04 1.21 1.28 1spbS1 ILE 205 HG23 0.23 0.02 -0.22 -0.04 0.93 0.91 1spbS1 ILE 205 HD13 0.13 -0.02 -0.23 -0.04 0.88 0.72 1spbS1 VAL 206 H 0.14 0.15 0.23 -0.55 8.24 8.21 1spbS1 VAL 206 HA 0.20 0.22 0.38 -0.75 4.13 4.18 1spbS1 VAL 206 HB 0.10 -0.02 0.18 -0.04 2.12 2.33 1spbS1 VAL 206 HG13 0.13 -0.00 -0.10 -0.04 0.97 0.96 1spbS1 VAL 206 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 1spbS1 SER 207 H 0.10 0.54 0.30 -0.55 8.46 8.85 1spbS1 SER 207 HA -0.06 0.10 0.38 -0.75 4.49 4.17 1spbS1 SER 207 HB2 -0.44 0.01 -0.16 -0.04 3.95 3.32 1spbS1 SER 207 HB3 -1.90 -0.02 0.02 -0.04 3.93 1.99 1spbS1 THR 208 H -0.29 0.13 0.15 -0.55 8.28 7.72 1spbS1 THR 208 HA -0.77 0.32 0.61 -0.75 4.39 3.79 1spbS1 THR 208 HB -1.01 -0.01 0.01 -0.04 4.32 3.27 1spbS1 THR 208 HG23 -0.67 0.02 -0.02 -0.04 1.22 0.50 1spbS1 LEU 209 H -0.15 0.64 0.00 -0.55 8.37 8.32 1spbS1 LEU 209 HA 0.02 0.08 0.63 -0.75 4.35 4.32 1spbS1 LEU 209 HB2 0.02 -0.05 -0.30 -0.04 1.64 1.27 1spbS1 LEU 209 HB3 0.02 0.04 -0.15 -0.04 1.64 1.51 1spbS1 LEU 209 HG 0.16 0.07 -0.51 -0.04 1.64 1.32 1spbS1 LEU 209 HD13 0.04 0.04 -0.27 -0.04 0.93 0.70 1spbS1 LEU 209 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.72 1spbS1 PRO 210 HA 0.05 -0.10 0.21 -0.51 4.44 4.08 1spbS1 PRO 210 HB2 0.01 0.11 0.10 -0.04 2.28 2.46 1spbS1 PRO 210 HB3 0.02 0.00 0.16 -0.04 2.02 2.15 1spbS1 PRO 210 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1spbS1 PRO 210 HG3 0.02 -0.10 0.06 -0.04 2.03 1.97 1spbS1 PRO 210 HD2 0.01 0.18 0.14 -0.04 3.68 3.96 1spbS1 PRO 210 HD3 0.02 0.17 0.18 -0.04 3.65 3.97 1spbS1 GLY 211 H 0.01 0.00 0.13 -0.55 8.43 8.03 1spbS1 GLY 211 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.75 1spbS1 GLY 211 HA3 -0.02 0.10 0.06 -0.51 4.01 3.65 1spbS1 ASN 212 H -0.13 -0.06 -0.01 -0.55 8.53 7.79 1spbS1 ASN 212 HA -0.84 -0.04 0.33 -0.75 4.76 3.46 1spbS1 ASN 212 HB2 -0.36 0.05 0.07 -0.04 2.88 2.60 1spbS1 ASN 212 HB3 -0.16 0.02 -0.08 -0.04 2.79 2.52 1spbS1 ASN 212 HD21 -0.06 -0.01 0.05 -0.04 7.03 6.96 1spbS1 ASN 212 HD22 -0.09 -0.01 0.05 -0.04 7.74 7.66 1spbS1 LYS 213 H -0.00 0.33 0.03 -0.55 8.42 8.21 1spbS1 LYS 213 HA 0.06 0.14 0.82 -0.75 4.32 4.59 1spbS1 LYS 213 HB2 0.02 0.18 -0.20 -0.04 1.87 1.83 1spbS1 LYS 213 HB3 0.04 -0.01 0.03 -0.04 1.79 1.80 1spbS1 LYS 213 HG2 0.01 0.09 -0.33 -0.04 1.46 1.19 1spbS1 LYS 213 HG3 -0.00 0.12 -0.21 -0.04 1.46 1.33 1spbS1 LYS 213 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.57 1spbS1 LYS 213 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1spbS1 LYS 213 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.88 1spbS1 LYS 213 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.88 1spbS1 TYR 214 H 0.16 0.24 0.22 -0.55 8.29 8.35 1spbS1 TYR 214 HA 0.07 0.30 0.60 -0.75 4.56 4.77 1spbS1 TYR 214 HB2 0.05 -0.02 0.03 -0.04 3.06 3.08 1spbS1 TYR 214 HB3 0.04 -0.03 0.03 -0.04 2.98 2.98 1spbS1 TYR 214 HD2 0.04 -0.03 -0.29 -0.04 7.15 6.83 1spbS1 TYR 214 HE2 0.05 -0.02 -0.13 -0.04 6.85 6.71 1spbS1 GLY 215 H 0.21 0.50 0.23 -0.55 8.43 8.82 1spbS1 GLY 215 HA2 0.12 -0.05 0.15 -0.51 4.01 3.72 1spbS1 GLY 215 HA3 0.10 0.11 0.60 -0.51 4.01 4.31 1spbS1 ALA 216 H 0.08 0.10 0.05 -0.55 8.40 8.09 1spbS1 ALA 216 HA 0.18 0.37 0.27 -0.75 4.34 4.40 1spbS1 ALA 216 HB3 0.06 -0.04 -0.07 -0.04 1.41 1.33 1spbS1 LYS 217 H 0.09 0.72 0.26 -0.55 8.42 8.94 1spbS1 LYS 217 HA -0.15 0.13 0.41 -0.75 4.32 3.96 1spbS1 LYS 217 HB2 -0.74 0.05 -0.00 -0.04 1.87 1.14 1spbS1 LYS 217 HB3 -0.30 -0.05 -0.03 -0.04 1.79 1.38 1spbS1 LYS 217 HG2 -0.34 0.07 0.09 -0.04 1.46 1.24 1spbS1 LYS 217 HG3 -0.88 0.09 -0.22 -0.04 1.46 0.41 1spbS1 LYS 217 HD2 -0.65 -0.05 -0.08 -0.04 1.69 0.87 1spbS1 LYS 217 HD3 -0.57 -0.02 -0.03 -0.04 1.68 1.02 1spbS1 LYS 217 HE2 -0.37 0.08 -0.15 -0.04 2.99 2.52 1spbS1 LYS 217 HE3 -0.40 -0.08 -0.26 -0.04 2.99 2.21 1spbS1 SER 218 H -0.10 0.29 0.16 -0.55 8.46 8.27 1spbS1 SER 218 HA 0.07 0.30 1.05 -0.75 4.49 5.15 1spbS1 SER 218 HB2 -0.11 0.05 0.10 -0.04 3.95 3.94 1spbS1 SER 218 HB3 0.13 0.04 0.18 -0.04 3.93 4.23 1spbS1 GLY 219 H 0.15 0.67 0.35 -0.55 8.43 9.05 1spbS1 GLY 219 HA2 -0.66 0.04 0.42 -0.51 4.01 3.30 1spbS1 GLY 219 HA3 -0.13 0.12 0.53 -0.51 4.01 4.01 1spbS1 THR 220 H 0.17 0.23 0.10 -0.55 8.28 8.23 1spbS1 THR 220 HA 0.17 0.14 0.55 -0.75 4.39 4.50 1spbS1 THR 220 HB 0.08 0.23 0.31 -0.04 4.32 4.90 1spbS1 THR 220 HG23 0.10 0.01 0.19 -0.04 1.22 1.48 1spbS1 ALA 221 H 0.07 0.07 -0.36 -0.55 8.40 7.63 1spbS1 ALA 221 HA 0.08 0.02 0.48 -0.75 4.34 4.16 1spbS1 ALA 221 HB3 0.10 0.03 0.04 -0.04 1.41 1.53 1spbS1 MET 222 H 0.13 0.21 -0.35 -0.55 8.47 7.91 1spbS1 MET 222 HA 0.20 0.09 0.50 -0.75 4.52 4.56 1spbS1 MET 222 HB2 0.17 0.10 0.07 -0.04 2.15 2.45 1spbS1 MET 222 HB3 0.25 0.03 -0.07 -0.04 2.03 2.19 1spbS1 MET 222 HG2 0.19 0.14 -0.24 -0.04 2.63 2.67 1spbS1 MET 222 HG3 0.30 0.04 -0.18 -0.04 2.56 2.68 1spbS1 MET 222 HE3 0.04 0.02 -0.22 -0.04 2.10 1.89 1spbS1 ALA 223 H 0.15 0.00 -0.07 -0.55 8.40 7.94 1spbS1 ALA 223 HA 0.13 0.22 0.24 -0.75 4.34 4.18 1spbS1 ALA 223 HB3 0.07 -0.03 -0.14 -0.04 1.41 1.26 1spbS1 SER 224 H 0.11 0.55 -0.08 -0.55 8.46 8.49 1spbS1 SER 224 HA 0.08 0.03 0.49 -0.75 4.49 4.34 1spbS1 SER 224 HB2 0.06 0.02 -0.04 -0.04 3.95 3.96 1spbS1 SER 224 HB3 0.08 -0.02 -0.00 -0.04 3.93 3.95 1spbS1 PRO 225 HA 0.05 -0.04 0.36 -0.51 4.44 4.30 1spbS1 PRO 225 HB2 -0.04 0.01 -0.13 -0.04 2.28 2.08 1spbS1 PRO 225 HB3 0.03 -0.04 0.02 -0.04 2.02 1.99 1spbS1 PRO 225 HG2 0.06 0.23 -0.09 -0.04 2.03 2.19 1spbS1 PRO 225 HG3 0.07 0.00 0.07 -0.04 2.03 2.13 1spbS1 PRO 225 HD2 0.14 -0.03 -0.62 -0.04 3.68 3.13 1spbS1 PRO 225 HD3 0.09 0.05 0.02 -0.04 3.65 3.77 1spbS1 HIS 226 H 0.21 0.35 -0.49 -0.55 8.41 7.94 1spbS1 HIS 226 HA 0.04 0.09 0.36 -0.75 4.63 4.37 1spbS1 HIS 226 HB2 0.04 0.20 0.09 -0.04 3.26 3.56 1spbS1 HIS 226 HB3 0.03 -0.02 0.03 -0.04 3.20 3.20 1spbS1 HIS 226 HD2 0.02 0.02 -0.26 -0.04 6.97 6.71 1spbS1 HIS 226 HE1 0.08 -0.10 -0.11 -0.04 7.75 7.58 1spbS1 VAL 227 H 0.12 0.43 -0.23 -0.55 8.24 8.01 1spbS1 VAL 227 HA 0.07 0.06 0.48 -0.75 4.13 3.99 1spbS1 VAL 227 HB 0.07 0.10 0.03 -0.04 2.12 2.28 1spbS1 VAL 227 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 1spbS1 VAL 227 HG23 0.06 0.04 -0.16 -0.04 0.95 0.85 1spbS1 ALA 228 H 0.07 0.42 -0.05 -0.55 8.40 8.29 1spbS1 ALA 228 HA 0.06 0.07 0.43 -0.75 4.34 4.15 1spbS1 ALA 228 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.34 1spbS1 GLY 229 H 0.05 0.51 -0.38 -0.55 8.43 8.06 1spbS1 GLY 229 HA2 0.05 0.02 0.15 -0.51 4.01 3.72 1spbS1 GLY 229 HA3 0.04 0.12 0.20 -0.51 4.01 3.86 1spbS1 ALA 230 H 0.06 0.32 -0.32 -0.55 8.40 7.92 1spbS1 ALA 230 HA 0.05 0.04 0.56 -0.75 4.34 4.24 1spbS1 ALA 230 HB3 0.05 0.00 0.13 -0.04 1.41 1.56 1spbS1 ALA 231 H 0.06 0.49 -0.26 -0.55 8.40 8.14 1spbS1 ALA 231 HA 0.08 0.01 0.06 -0.75 4.34 3.73 1spbS1 ALA 231 HB3 0.07 0.02 0.02 -0.04 1.41 1.47 1spbS1 ALA 232 H 0.06 0.35 -0.22 -0.55 8.40 8.05 1spbS1 ALA 232 HA 0.05 0.03 0.32 -0.75 4.34 3.98 1spbS1 ALA 232 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1spbS1 LEU 233 H 0.06 0.44 -0.35 -0.55 8.37 7.97 1spbS1 LEU 233 HA 0.07 -0.13 0.15 -0.75 4.35 3.68 1spbS1 LEU 233 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 1spbS1 LEU 233 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 1spbS1 LEU 233 HG 0.10 0.24 -0.09 -0.04 1.64 1.84 1spbS1 LEU 233 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1spbS1 LEU 233 HD23 0.21 0.09 -0.19 -0.04 0.89 0.96 1spbS1 ILE 234 H 0.02 0.50 -0.13 -0.55 8.25 8.10 1spbS1 ILE 234 HA -0.12 0.03 0.23 -0.75 4.18 3.56 1spbS1 ILE 234 HB 0.07 0.04 0.04 -0.04 1.89 2.01 1spbS1 ILE 234 HG12 0.03 0.04 -0.31 -0.04 1.49 1.21 1spbS1 ILE 234 HG13 0.01 -0.03 -0.05 -0.04 1.21 1.11 1spbS1 ILE 234 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 1spbS1 ILE 234 HD13 0.10 -0.02 -0.25 -0.04 0.88 0.67 1spbS1 LEU 235 H 0.03 0.55 -0.12 -0.55 8.37 8.28 1spbS1 LEU 235 HA 0.00 0.09 0.30 -0.75 4.35 3.98 1spbS1 LEU 235 HB2 0.05 0.04 0.10 -0.04 1.64 1.78 1spbS1 LEU 235 HB3 0.05 0.00 0.04 -0.04 1.64 1.69 1spbS1 LEU 235 HG 0.10 0.01 0.01 -0.04 1.64 1.71 1spbS1 LEU 235 HD13 0.06 -0.04 -0.08 -0.04 0.93 0.83 1spbS1 LEU 235 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1spbS1 SER 236 H -0.01 0.35 -0.45 -0.55 8.46 7.81 1spbS1 SER 236 HA 0.02 0.14 0.49 -0.75 4.49 4.40 1spbS1 SER 236 HB2 0.09 -0.11 0.08 -0.04 3.95 3.96 1spbS1 SER 236 HB3 0.05 0.12 -0.13 -0.04 3.93 3.93 1spbS1 LYS 237 H -0.22 0.38 -0.01 -0.55 8.42 8.02 1spbS1 LYS 237 HA -0.62 0.04 0.71 -0.75 4.32 3.70 1spbS1 LYS 237 HB2 -0.73 -0.00 0.13 -0.04 1.87 1.23 1spbS1 LYS 237 HB3 -0.66 0.12 0.14 -0.04 1.79 1.35 1spbS1 LYS 237 HG2 -1.57 -0.06 0.09 -0.04 1.46 -0.12 1spbS1 LYS 237 HG3 -1.65 -0.05 0.00 -0.04 1.46 -0.28 1spbS1 LYS 237 HD2 -0.38 0.10 -0.09 -0.04 1.69 1.28 1spbS1 LYS 237 HD3 -0.89 -0.03 -0.02 -0.04 1.68 0.70 1spbS1 LYS 237 HE2 -0.23 -0.14 -0.01 -0.04 2.99 2.56 1spbS1 LYS 237 HE3 -0.39 -0.05 -0.00 -0.04 2.99 2.51 1spbS1 HIS 238 H -0.29 0.57 -0.09 -0.55 8.41 8.06 1spbS1 HIS 238 HA -0.33 0.10 0.83 -0.75 4.63 4.48 1spbS1 HIS 238 HB2 -1.11 0.11 0.07 -0.04 3.26 2.29 1spbS1 HIS 238 HB3 -1.43 -0.21 0.11 -0.04 3.20 1.63 1spbS1 HIS 238 HD2 -1.00 0.07 0.08 -0.04 6.97 6.07 1spbS1 HIS 238 HE1 -0.17 -0.10 0.01 -0.04 7.75 7.44 1spbS1 PRO 239 HA 0.02 0.27 0.52 -0.51 4.44 4.74 1spbS1 PRO 239 HB2 0.02 -0.07 0.02 -0.04 2.28 2.21 1spbS1 PRO 239 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 1spbS1 PRO 239 HG2 -0.01 -0.08 0.04 -0.04 2.03 1.93 1spbS1 PRO 239 HG3 -0.02 0.08 0.01 -0.04 2.03 2.06 1spbS1 PRO 239 HD2 -0.12 0.04 0.11 -0.04 3.68 3.67 1spbS1 PRO 239 HD3 -0.13 0.23 -0.61 -0.04 3.65 3.11 1spbS1 ASN 240 H 0.07 0.01 -0.57 -0.55 8.53 7.49 1spbS1 ASN 240 HA 0.10 0.15 0.57 -0.75 4.76 4.83 1spbS1 ASN 240 HB2 0.12 -0.01 0.04 -0.04 2.88 2.99 1spbS1 ASN 240 HB3 0.12 -0.05 0.09 -0.04 2.79 2.90 1spbS1 ASN 240 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1spbS1 ASN 240 HD22 0.05 0.01 -0.01 -0.04 7.74 7.74 1spbS1 TRP 241 H 0.31 0.50 -0.15 -0.55 7.97 8.09 1spbS1 TRP 241 HA 0.01 -0.11 0.49 -0.75 4.62 4.26 1spbS1 TRP 241 HB2 0.04 0.23 0.11 -0.04 3.23 3.57 1spbS1 TRP 241 HB3 -0.01 -0.06 0.06 -0.04 3.23 3.17 1spbS1 TRP 241 HD1 0.02 -0.08 -0.13 -0.04 7.22 7.00 1spbS1 TRP 241 HE1 -0.20 -0.03 -0.03 -0.04 10.20 9.90 1spbS1 TRP 241 HE3 -0.06 -0.05 -0.23 -0.04 7.59 7.22 1spbS1 TRP 241 HZ2 -0.43 -0.07 -0.05 -0.04 7.44 6.85 1spbS1 TRP 241 HZ3 -0.09 0.10 -0.05 -0.04 7.13 7.04 1spbS1 TRP 241 HH2 -0.21 0.07 -0.13 -0.04 7.19 6.87 1spbS1 THR 242 H 0.05 -0.01 0.22 -0.55 8.28 7.99 1spbS1 THR 242 HA 0.07 0.30 0.75 -0.75 4.39 4.76 1spbS1 THR 242 HB 0.01 0.02 0.21 -0.04 4.32 4.52 1spbS1 THR 242 HG23 0.01 0.05 0.09 -0.04 1.22 1.32 1spbS1 ASN 243 H 0.04 0.33 0.12 -0.55 8.53 8.48 1spbS1 ASN 243 HA 0.06 0.10 0.45 -0.75 4.76 4.61 1spbS1 ASN 243 HB2 0.03 -0.02 -0.18 -0.04 2.88 2.67 1spbS1 ASN 243 HB3 0.03 0.28 -0.30 -0.04 2.79 2.75 1spbS1 ASN 243 HD21 0.00 0.48 0.19 -0.04 7.03 7.66 1spbS1 ASN 243 HD22 0.01 0.37 -0.22 -0.04 7.74 7.86 1spbS1 THR 244 H -0.01 0.10 -0.23 -0.55 8.28 7.59 1spbS1 THR 244 HA -0.03 0.10 0.18 -0.75 4.39 3.89 1spbS1 THR 244 HB -0.07 -0.01 -0.07 -0.04 4.32 4.12 1spbS1 THR 244 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1spbS1 GLN 245 H -0.10 0.09 -0.22 -0.55 8.47 7.69 1spbS1 GLN 245 HA -0.35 0.05 0.62 -0.75 4.36 3.93 1spbS1 GLN 245 HB2 -0.23 0.02 0.20 -0.04 2.15 2.10 1spbS1 GLN 245 HB3 -1.16 0.09 0.05 -0.04 2.02 0.97 1spbS1 GLN 245 HG2 -0.57 0.02 0.05 -0.04 2.40 1.86 1spbS1 GLN 245 HG3 -0.30 -0.07 0.04 -0.04 2.39 2.02 1spbS1 GLN 245 HE21 -0.70 0.02 -0.01 -0.04 6.97 6.24 1spbS1 GLN 245 HE22 -1.17 0.01 0.01 -0.04 7.69 6.50 1spbS1 VAL 246 H 0.05 0.44 -0.26 -0.55 8.24 7.91 1spbS1 VAL 246 HA 0.30 0.06 0.21 -0.75 4.13 3.95 1spbS1 VAL 246 HB 0.11 0.06 0.18 -0.04 2.12 2.43 1spbS1 VAL 246 HG13 0.11 -0.01 -0.04 -0.04 0.97 0.99 1spbS1 VAL 246 HG23 0.29 0.04 -0.12 -0.04 0.95 1.12 1spbS1 ARG 247 H 0.02 0.68 0.01 -0.55 8.46 8.62 1spbS1 ARG 247 HA 0.03 -0.01 0.27 -0.75 4.34 3.88 1spbS1 ARG 247 HB2 0.02 0.06 0.05 -0.04 1.90 1.99 1spbS1 ARG 247 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 1spbS1 ARG 247 HG2 0.01 -0.04 -0.13 -0.04 1.67 1.46 1spbS1 ARG 247 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.55 1spbS1 ARG 247 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 1spbS1 ARG 247 HD3 -0.01 -0.02 -0.13 -0.04 3.22 3.03 1spbS1 SER 248 H -0.06 0.43 -0.28 -0.55 8.46 8.00 1spbS1 SER 248 HA -0.04 0.02 0.50 -0.75 4.49 4.21 1spbS1 SER 248 HB2 -0.15 0.03 0.18 -0.04 3.95 3.96 1spbS1 SER 248 HB3 -0.08 -0.06 0.13 -0.04 3.93 3.88 1spbS1 SER 249 H -0.07 0.63 -0.14 -0.55 8.46 8.34 1spbS1 SER 249 HA -0.00 -0.06 -0.03 -0.75 4.49 3.64 1spbS1 SER 249 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.94 1spbS1 SER 249 HB3 0.28 0.10 0.12 -0.04 3.93 4.38 1spbS1 LEU 250 H 0.06 0.48 -0.13 -0.55 8.37 8.23 1spbS1 LEU 250 HA 0.05 -0.02 0.32 -0.75 4.35 3.95 1spbS1 LEU 250 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 1spbS1 LEU 250 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.54 1spbS1 LEU 250 HG 0.09 0.09 -0.09 -0.04 1.64 1.69 1spbS1 LEU 250 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.75 1spbS1 LEU 250 HD23 0.05 -0.03 -0.11 -0.04 0.89 0.76 1spbS1 GLU 251 H 0.01 0.52 -0.09 -0.55 8.60 8.49 1spbS1 GLU 251 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1spbS1 GLU 251 HB2 -0.01 0.09 0.18 -0.04 2.09 2.31 1spbS1 GLU 251 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 1spbS1 GLU 251 HG2 0.00 0.03 0.01 -0.04 2.34 2.33 1spbS1 GLU 251 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1spbS1 ASN 252 H -0.00 0.69 -0.02 -0.55 8.53 8.65 1spbS1 ASN 252 HA -0.01 0.06 0.58 -0.75 4.76 4.64 1spbS1 ASN 252 HB2 -0.02 0.14 -0.08 -0.04 2.88 2.88 1spbS1 ASN 252 HB3 -0.01 -0.05 -0.04 -0.04 2.79 2.65 1spbS1 ASN 252 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.85 1spbS1 ASN 252 HD22 -0.05 -0.00 -0.10 -0.04 7.74 7.55 1spbS1 THR 253 H 0.02 0.37 -0.31 -0.55 8.28 7.81 1spbS1 THR 253 HA 0.01 0.16 0.74 -0.75 4.39 4.55 1spbS1 THR 253 HB 0.03 -0.18 0.01 -0.04 4.32 4.14 1spbS1 THR 253 HG23 0.04 0.01 -0.29 -0.04 1.22 0.94 1spbS1 THR 254 H 0.01 0.21 -0.33 -0.55 8.28 7.62 1spbS1 THR 254 HA 0.01 -0.01 0.33 -0.75 4.39 3.97 1spbS1 THR 254 HB 0.02 -0.09 -0.73 -0.04 4.32 3.48 1spbS1 THR 254 HG23 0.02 0.00 -0.25 -0.04 1.22 0.95 1spbS1 THR 255 H 0.01 0.95 0.15 -0.55 8.28 8.85 1spbS1 THR 255 HA -0.00 0.04 0.62 -0.75 4.39 4.29 1spbS1 THR 255 HB 0.00 -0.11 0.17 -0.04 4.32 4.35 1spbS1 THR 255 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.16 1spbS1 LYS 256 H -0.01 0.21 0.10 -0.55 8.42 8.16 1spbS1 LYS 256 HA -0.02 0.18 0.64 -0.75 4.32 4.37 1spbS1 LYS 256 HB2 -0.02 -0.10 0.20 -0.04 1.87 1.90 1spbS1 LYS 256 HB3 -0.03 0.03 0.15 -0.04 1.79 1.91 1spbS1 LYS 256 HG2 -0.01 0.34 0.11 -0.04 1.46 1.86 1spbS1 LYS 256 HG3 -0.01 0.13 0.01 -0.04 1.46 1.55 1spbS1 LYS 256 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1spbS1 LYS 256 HD3 -0.01 -0.10 0.06 -0.04 1.68 1.58 1spbS1 LYS 256 HE2 -0.01 0.04 0.04 -0.04 2.99 3.01 1spbS1 LYS 256 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1spbS1 LEU 257 H -0.05 0.20 0.13 -0.55 8.37 8.10 1spbS1 LEU 257 HA -0.23 0.05 0.45 -0.75 4.35 3.86 1spbS1 LEU 257 HB2 -0.14 0.01 0.08 -0.04 1.64 1.55 1spbS1 LEU 257 HB3 -0.65 -0.10 0.14 -0.04 1.64 0.99 1spbS1 LEU 257 HG -0.04 0.21 -0.26 -0.04 1.64 1.52 1spbS1 LEU 257 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 1spbS1 LEU 257 HD23 -0.06 0.03 0.00 -0.04 0.89 0.82 1spbS1 GLY 258 H -0.98 0.05 -0.01 -0.55 8.43 6.95 1spbS1 GLY 258 HA2 -0.11 0.15 0.50 -0.51 4.01 4.04 1spbS1 GLY 258 HA3 -0.14 -0.15 0.37 -0.51 4.01 3.58 1spbS1 ASP 259 H 0.08 0.05 0.10 -0.55 8.40 8.09 1spbS1 ASP 259 HA 0.08 0.03 0.39 -0.75 4.63 4.38 1spbS1 ASP 259 HB2 0.08 0.09 0.12 -0.04 2.71 2.96 1spbS1 ASP 259 HB3 0.05 0.01 0.21 -0.04 2.70 2.92 1spbS1 SER 260 H 0.03 0.20 0.16 -0.55 8.46 8.31 1spbS1 SER 260 HA 0.03 0.40 0.56 -0.75 4.49 4.72 1spbS1 SER 260 HB2 -0.25 -0.11 0.08 -0.04 3.95 3.64 1spbS1 SER 260 HB3 -0.24 0.10 0.02 -0.04 3.93 3.78 1spbS1 PHE 261 H 0.23 0.02 -0.44 -0.55 8.34 7.59 1spbS1 PHE 261 HA 0.06 0.23 0.42 -0.75 4.62 4.58 1spbS1 PHE 261 HB2 0.04 -0.01 -0.03 -0.04 3.15 3.10 1spbS1 PHE 261 HB3 0.08 0.00 0.01 -0.04 3.06 3.11 1spbS1 PHE 261 HD2 0.01 -0.09 -0.09 -0.04 7.28 7.07 1spbS1 PHE 261 HE2 0.00 0.01 0.00 -0.04 7.38 7.36 1spbS1 PHE 261 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 1spbS1 TYR 262 H 0.31 0.31 -0.24 -0.55 8.29 8.12 1spbS1 TYR 262 HA -0.07 0.17 0.77 -0.75 4.56 4.68 1spbS1 TYR 262 HB2 0.14 -0.07 0.05 -0.04 3.06 3.14 1spbS1 TYR 262 HB3 -0.13 -0.00 -0.04 -0.04 2.98 2.76 1spbS1 TYR 262 HD2 0.03 -0.00 -0.18 -0.04 7.15 6.95 1spbS1 TYR 262 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.76 1spbS1 TYR 263 H 0.25 0.32 -0.00 -0.55 8.29 8.31 1spbS1 TYR 263 HA 0.02 0.08 0.55 -0.75 4.56 4.46 1spbS1 TYR 263 HB2 0.05 0.25 -0.40 -0.04 3.06 2.92 1spbS1 TYR 263 HB3 0.02 -0.03 -0.18 -0.04 2.98 2.75 1spbS1 TYR 263 HD2 0.07 0.03 -0.13 -0.04 7.15 7.07 1spbS1 TYR 263 HE2 0.08 0.13 0.01 -0.04 6.85 7.03 1spbS1 GLY 264 H 0.08 0.18 -0.12 -0.55 8.43 8.02 1spbS1 GLY 264 HA2 -0.01 0.35 0.30 -0.51 4.01 4.13 1spbS1 GLY 264 HA3 0.02 -0.09 0.00 -0.51 4.01 3.44 1spbS1 LYS 265 H 0.01 0.56 0.13 -0.55 8.42 8.57 1spbS1 LYS 265 HA 0.00 0.01 0.18 -0.75 4.32 3.76 1spbS1 LYS 265 HB2 0.01 0.05 0.26 -0.04 1.87 2.15 1spbS1 LYS 265 HB3 0.00 0.14 0.18 -0.04 1.79 2.07 1spbS1 LYS 265 HG2 -0.01 0.01 0.16 -0.04 1.46 1.58 1spbS1 LYS 265 HG3 -0.01 -0.06 0.15 -0.04 1.46 1.50 1spbS1 LYS 265 HD2 -0.02 0.07 -0.00 -0.04 1.69 1.70 1spbS1 LYS 265 HD3 -0.02 -0.09 -0.02 -0.04 1.68 1.51 1spbS1 LYS 265 HE2 -0.03 0.03 0.03 -0.04 2.99 2.99 1spbS1 LYS 265 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1spbS1 GLY 266 H 0.06 0.28 -0.17 -0.55 8.43 8.05 1spbS1 GLY 266 HA2 0.08 -0.11 0.27 -0.51 4.01 3.74 1spbS1 GLY 266 HA3 0.02 0.28 0.58 -0.51 4.01 4.38 1spbS1 LEU 267 H 0.03 0.67 0.23 -0.55 8.37 8.75 1spbS1 LEU 267 HA 0.03 0.08 0.50 -0.75 4.35 4.21 1spbS1 LEU 267 HB2 0.04 -0.13 -0.02 -0.04 1.64 1.49 1spbS1 LEU 267 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 1spbS1 LEU 267 HG 0.00 0.36 -0.30 -0.04 1.64 1.66 1spbS1 LEU 267 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.67 1spbS1 LEU 267 HD23 0.00 0.02 -0.02 -0.04 0.89 0.86 1spbS1 ILE 268 H 0.02 0.44 0.31 -0.55 8.25 8.47 1spbS1 ILE 268 HA 0.02 0.09 0.17 -0.75 4.18 3.70 1spbS1 ILE 268 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 1spbS1 ILE 268 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 1spbS1 ILE 268 HG13 0.02 -0.06 0.18 -0.04 1.21 1.31 1spbS1 ILE 268 HG23 0.03 0.03 -0.03 -0.04 0.93 0.93 1spbS1 ILE 268 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 1spbS1 ASN 269 H 0.02 0.25 0.10 -0.55 8.53 8.36 1spbS1 ASN 269 HA 0.00 0.18 0.37 -0.75 4.76 4.56 1spbS1 ASN 269 HB2 0.00 0.06 0.20 -0.04 2.88 3.10 1spbS1 ASN 269 HB3 0.01 0.42 0.27 -0.04 2.79 3.44 1spbS1 ASN 269 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.95 1spbS1 ASN 269 HD22 0.00 0.09 0.03 -0.04 7.74 7.82 1spbS1 VAL 270 H 0.00 0.82 0.07 -0.55 8.24 8.59 1spbS1 VAL 270 HA 0.02 0.03 0.21 -0.75 4.13 3.63 1spbS1 VAL 270 HB 0.02 -0.04 0.05 -0.04 2.12 2.10 1spbS1 VAL 270 HG13 -0.03 0.09 -0.22 -0.04 0.97 0.76 1spbS1 VAL 270 HG23 0.02 -0.00 0.03 -0.04 0.95 0.95 1spbS1 GLN 271 H -0.01 0.13 -0.07 -0.55 8.47 7.98 1spbS1 GLN 271 HA -0.01 0.12 0.45 -0.75 4.36 4.16 1spbS1 GLN 271 HB2 -0.02 0.14 0.15 -0.04 2.15 2.38 1spbS1 GLN 271 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.00 1spbS1 GLN 271 HG2 0.00 0.07 -0.10 -0.04 2.40 2.34 1spbS1 GLN 271 HG3 -0.00 -0.02 -0.07 -0.04 2.39 2.25 1spbS1 GLN 271 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.88 1spbS1 GLN 271 HE22 0.01 0.07 -0.05 -0.04 7.69 7.68 1spbS1 ALA 272 H 0.01 0.08 -0.16 -0.55 8.40 7.78 1spbS1 ALA 272 HA 0.02 0.04 0.45 -0.75 4.34 4.11 1spbS1 ALA 272 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 1spbS1 ALA 273 H 0.03 0.52 -0.12 -0.55 8.40 8.29 1spbS1 ALA 273 HA 0.09 0.03 0.15 -0.75 4.34 3.87 1spbS1 ALA 273 HB3 0.06 -0.03 -0.17 -0.04 1.41 1.24 1spbS1 ALA 274 H 0.01 0.42 -0.29 -0.55 8.40 8.00 1spbS1 ALA 274 HA -0.10 -0.01 0.56 -0.75 4.34 4.05 1spbS1 ALA 274 HB3 -0.09 0.01 0.05 -0.04 1.41 1.34 1spbS1 GLN 275 H 0.04 0.31 -0.34 -0.55 8.47 7.93 1spbS1 GLN 275 HA 0.05 0.04 0.15 -0.75 4.36 3.85 1spbS1 GLN 275 HB2 0.11 -0.07 0.05 -0.04 2.15 2.20 1spbS1 GLN 275 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 1spbS1 GLN 275 HG2 0.25 0.08 -0.14 -0.04 2.40 2.55 1spbS1 GLN 275 HG3 0.35 0.09 -0.26 -0.04 2.39 2.52 1spbS1 GLN 275 HE21 0.04 -0.08 -0.03 -0.04 6.97 6.85 1spbS1 GLN 275 HE22 0.12 0.06 -0.05 -0.04 7.69 7.78