============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 21 0.840 -14.987 16.678 17.884 -99.200 -91.000 TYR 22 0.840 -8.555 17.975 22.585 -99.200 -91.000 TRP 30 1.040 -11.390 14.284 10.080 -99.200 -91.000 TRP6 30 1.020 -11.000 13.118 12.103 -99.200 -91.000 TYR 38 0.840 -3.686 13.680 -9.479 -99.200 -91.000 HIS 39 0.900 -3.190 5.781 -6.529 -99.200 -91.000 TYR 46 0.840 7.528 10.232 16.824 -99.200 -91.000 TYR 79 0.840 -1.478 2.935 7.320 -99.200 -91.000 TYR 90 0.840 -10.384 9.384 18.473 -99.200 -91.000 HIS 96 0.900 -9.688 7.900 26.929 -99.200 -91.000 PHE 100 1.000 -0.733 15.817 19.527 -99.200 -91.000 TYR 101 0.840 -6.807 12.149 16.851 -99.200 -91.000 TYR 105 0.840 -5.405 15.686 4.299 -99.200 -91.000 PHE 106 1.000 1.960 15.032 2.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sfpA1 LEU 4 HA -0.07 -0.01 0.18 -0.75 4.35 3.70 1sfpA1 LEU 4 HB2 -0.09 -0.05 -0.09 -0.04 1.64 1.36 1sfpA1 LEU 4 HB3 -0.18 -0.00 -0.23 -0.04 1.64 1.19 1sfpA1 LEU 4 HG -0.03 -0.03 -0.03 -0.04 1.64 1.51 1sfpA1 LEU 4 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.73 1sfpA1 LEU 4 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 1sfpA1 PRO 5 HA -0.02 -0.00 0.43 -0.51 4.44 4.34 1sfpA1 PRO 5 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.27 1sfpA1 PRO 5 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1sfpA1 PRO 5 HG2 -0.10 0.10 0.32 -0.04 2.03 2.32 1sfpA1 PRO 5 HG3 -0.04 -0.03 0.18 -0.04 2.03 2.09 1sfpA1 PRO 5 HD2 -0.11 0.14 0.18 -0.04 3.68 3.85 1sfpA1 PRO 5 HD3 -0.05 0.09 0.18 -0.04 3.65 3.82 1sfpA1 ARG 6 H -0.01 0.11 0.27 -0.55 8.46 8.27 1sfpA1 ARG 6 HA -0.05 0.15 0.84 -0.75 4.34 4.53 1sfpA1 ARG 6 HB2 -0.02 0.12 0.11 -0.04 1.90 2.07 1sfpA1 ARG 6 HB3 -0.00 -0.06 0.17 -0.04 1.80 1.87 1sfpA1 ARG 6 HG2 -0.02 -0.00 -0.24 -0.04 1.67 1.36 1sfpA1 ARG 6 HG3 -0.04 -0.01 -0.06 -0.04 1.67 1.51 1sfpA1 ARG 6 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1sfpA1 ARG 6 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1sfpA1 ASN 7 H -0.04 0.99 0.44 -0.55 8.53 9.38 1sfpA1 ASN 7 HA 0.07 0.09 0.99 -0.75 4.76 5.15 1sfpA1 ASN 7 HB2 0.07 0.00 0.01 -0.04 2.88 2.92 1sfpA1 ASN 7 HB3 -0.05 0.01 0.19 -0.04 2.79 2.91 1sfpA1 ASN 7 HD21 0.17 0.04 -0.05 -0.04 7.03 7.15 1sfpA1 ASN 7 HD22 0.12 0.00 -0.04 -0.04 7.74 7.78 1sfpA1 THR 8 H 0.11 0.12 0.12 -0.55 8.28 8.08 1sfpA1 THR 8 HA 0.14 0.41 0.86 -0.75 4.39 5.05 1sfpA1 THR 8 HB 0.08 0.11 0.13 -0.04 4.32 4.60 1sfpA1 THR 8 HG23 -0.01 -0.02 -0.31 -0.04 1.22 0.84 1sfpA1 ASN 9 H 0.24 -0.00 0.05 -0.55 8.53 8.27 1sfpA1 ASN 9 HA 0.14 0.06 0.58 -0.75 4.76 4.79 1sfpA1 ASN 9 HB2 0.15 0.02 0.05 -0.04 2.88 3.06 1sfpA1 ASN 9 HB3 -0.01 0.11 0.01 -0.04 2.79 2.85 1sfpA1 ASN 9 HD21 0.05 -0.00 0.03 -0.04 7.03 7.08 1sfpA1 ASN 9 HD22 0.07 0.06 0.03 -0.04 7.74 7.86 1sfpA1 CYS 10 H -0.35 0.11 0.09 -0.55 8.50 7.81 1sfpA1 CYS 10 HA -0.69 0.15 0.72 -0.75 4.58 4.01 1sfpA1 CYS 10 HB2 -2.26 -0.01 0.06 -0.04 2.97 0.71 1sfpA1 CYS 10 HB3 -0.63 -0.02 0.22 -0.04 2.97 2.50 1sfpA1 GLY 11 H -1.32 0.37 -0.14 -0.55 8.43 6.79 1sfpA1 GLY 11 HA2 -1.79 -0.00 -0.07 -0.51 4.01 1.63 1sfpA1 GLY 11 HA3 -0.73 0.05 0.57 -0.51 4.01 3.39 1sfpA1 GLY 12 H -0.27 0.48 0.34 -0.55 8.43 8.43 1sfpA1 GLY 12 HA2 -0.09 -0.00 0.36 -0.51 4.01 3.77 1sfpA1 GLY 12 HA3 -0.03 0.18 0.70 -0.51 4.01 4.34 1sfpA1 ILE 13 H -0.02 0.13 0.17 -0.55 8.25 7.98 1sfpA1 ILE 13 HA -0.00 0.27 0.99 -0.75 4.18 4.68 1sfpA1 ILE 13 HB -0.01 -0.05 0.17 -0.04 1.89 1.96 1sfpA1 ILE 13 HG12 -0.02 0.06 0.03 -0.04 1.49 1.52 1sfpA1 ILE 13 HG13 -0.03 -0.10 -0.03 -0.04 1.21 1.01 1sfpA1 ILE 13 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 1sfpA1 ILE 13 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1sfpA1 LEU 14 H -0.02 0.74 0.34 -0.55 8.37 8.88 1sfpA1 LEU 14 HA 0.02 0.08 0.76 -0.75 4.35 4.46 1sfpA1 LEU 14 HB2 -0.24 -0.01 0.01 -0.04 1.64 1.37 1sfpA1 LEU 14 HB3 -0.08 -0.04 -0.03 -0.04 1.64 1.45 1sfpA1 LEU 14 HG 0.08 0.07 -0.28 -0.04 1.64 1.47 1sfpA1 LEU 14 HD13 -0.21 -0.00 -0.18 -0.04 0.93 0.50 1sfpA1 LEU 14 HD23 0.14 0.02 -0.25 -0.04 0.89 0.77 1sfpA1 LYS 15 H 0.04 0.10 0.12 -0.55 8.42 8.12 1sfpA1 LYS 15 HA 0.02 0.35 0.92 -0.75 4.32 4.86 1sfpA1 LYS 15 HB2 0.02 -0.06 0.00 -0.04 1.87 1.79 1sfpA1 LYS 15 HB3 0.01 0.03 0.17 -0.04 1.79 1.95 1sfpA1 LYS 15 HG2 0.00 -0.05 -0.60 -0.04 1.46 0.76 1sfpA1 LYS 15 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.26 1sfpA1 LYS 15 HD2 0.00 0.24 0.08 -0.04 1.69 1.97 1sfpA1 LYS 15 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1sfpA1 LYS 15 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.87 1sfpA1 LYS 15 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1sfpA1 GLU 16 H 0.13 -0.02 -0.01 -0.55 8.60 8.15 1sfpA1 GLU 16 HA 0.03 0.08 0.55 -0.75 4.29 4.20 1sfpA1 GLU 16 HB2 0.16 -0.00 -0.05 -0.04 2.09 2.15 1sfpA1 GLU 16 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 1sfpA1 GLU 16 HG2 0.03 0.08 0.07 -0.04 2.34 2.47 1sfpA1 GLU 16 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 1sfpA1 GLU 17 H -0.01 0.12 0.21 -0.55 8.60 8.38 1sfpA1 GLU 17 HA 0.01 0.11 0.41 -0.75 4.29 4.07 1sfpA1 GLU 17 HB2 -0.03 0.02 0.20 -0.04 2.09 2.24 1sfpA1 GLU 17 HB3 -0.02 0.01 0.14 -0.04 1.99 2.08 1sfpA1 GLU 17 HG2 0.02 -0.02 0.16 -0.04 2.34 2.46 1sfpA1 GLU 17 HG3 -0.05 0.04 0.15 -0.04 2.34 2.45 1sfpA1 SER 18 H -0.11 0.12 -0.16 -0.55 8.46 7.77 1sfpA1 SER 18 HA -0.51 0.27 0.54 -0.75 4.49 4.04 1sfpA1 SER 18 HB2 -0.43 0.06 0.14 -0.04 3.95 3.67 1sfpA1 SER 18 HB3 -0.00 0.05 0.02 -0.04 3.93 3.95 1sfpA1 GLY 19 H -1.23 0.53 0.35 -0.55 8.43 7.54 1sfpA1 GLY 19 HA2 -0.36 0.10 0.54 -0.51 4.01 3.79 1sfpA1 GLY 19 HA3 -0.55 -0.01 0.28 -0.51 4.01 3.22 1sfpA1 VAL 20 H -0.14 0.79 0.34 -0.55 8.24 8.68 1sfpA1 VAL 20 HA -0.16 0.28 1.11 -0.75 4.13 4.60 1sfpA1 VAL 20 HB -0.09 -0.04 0.04 -0.04 2.12 1.99 1sfpA1 VAL 20 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.59 1sfpA1 VAL 20 HG23 -0.13 -0.01 -0.21 -0.04 0.95 0.56 1sfpA1 ILE 21 H -0.13 0.74 0.34 -0.55 8.25 8.65 1sfpA1 ILE 21 HA -0.32 0.25 1.06 -0.75 4.18 4.41 1sfpA1 ILE 21 HB -0.44 -0.06 0.16 -0.04 1.89 1.52 1sfpA1 ILE 21 HG12 -0.75 0.02 -0.05 -0.04 1.49 0.66 1sfpA1 ILE 21 HG13 -0.15 -0.05 -0.26 -0.04 1.21 0.70 1sfpA1 ILE 21 HG23 -1.59 0.01 -0.12 -0.04 0.93 -0.82 1sfpA1 ILE 21 HD13 -0.50 -0.01 -0.12 -0.04 0.88 0.21 1sfpA1 ALA 22 H -0.21 0.72 0.30 -0.55 8.40 8.67 1sfpA1 ALA 22 HA -0.39 0.30 1.04 -0.75 4.34 4.53 1sfpA1 ALA 22 HB3 -0.20 -0.03 0.03 -0.04 1.41 1.16 1sfpA1 THR 23 H -0.81 0.16 0.24 -0.55 8.28 7.32 1sfpA1 THR 23 HA -1.28 -0.01 0.25 -0.75 4.39 2.60 1sfpA1 THR 23 HB -0.65 -0.07 0.08 -0.04 4.32 3.64 1sfpA1 THR 23 HG23 -0.97 0.01 -0.35 -0.04 1.22 -0.13 1sfpA1 TYR 24 H 0.02 0.09 0.13 -0.55 8.29 7.98 1sfpA1 TYR 24 HA -0.07 0.20 0.88 -0.75 4.56 4.81 1sfpA1 TYR 24 HB2 0.16 0.19 -0.25 -0.04 3.06 3.13 1sfpA1 TYR 24 HB3 0.14 -0.05 0.06 -0.04 2.98 3.08 1sfpA1 TYR 24 HD2 0.06 0.17 -0.03 -0.04 7.15 7.30 1sfpA1 TYR 24 HE2 0.03 0.17 -0.08 -0.04 6.85 6.93 1sfpA1 TYR 25 H -0.26 0.14 0.14 -0.55 8.29 7.76 1sfpA1 TYR 25 HA -0.24 0.24 0.78 -0.75 4.56 4.59 1sfpA1 TYR 25 HB2 -0.14 -0.03 0.09 -0.04 3.06 2.93 1sfpA1 TYR 25 HB3 -0.13 -0.01 0.15 -0.04 2.98 2.95 1sfpA1 TYR 25 HD2 -0.07 0.00 -0.01 -0.04 7.15 7.02 1sfpA1 TYR 25 HE2 -0.03 0.10 -0.06 -0.04 6.85 6.83 1sfpA1 GLY 26 H -2.02 -0.01 -0.14 -0.55 8.43 5.71 1sfpA1 GLY 26 HA2 -0.16 0.15 0.54 -0.51 4.01 4.03 1sfpA1 GLY 26 HA3 -0.25 -0.07 0.37 -0.51 4.01 3.55 1sfpA1 PRO 27 HA 0.06 0.18 0.34 -0.51 4.44 4.51 1sfpA1 PRO 27 HB2 0.06 0.00 0.01 -0.04 2.28 2.31 1sfpA1 PRO 27 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1sfpA1 PRO 27 HG2 0.10 -0.01 0.08 -0.04 2.03 2.16 1sfpA1 PRO 27 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 1sfpA1 PRO 27 HD2 0.14 0.03 0.22 -0.04 3.68 4.03 1sfpA1 PRO 27 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 1sfpA1 LYS 28 H 0.32 -0.03 -0.21 -0.55 8.42 7.94 1sfpA1 LYS 28 HA 0.09 0.02 0.37 -0.75 4.32 4.04 1sfpA1 LYS 28 HB2 0.12 -0.04 0.03 -0.04 1.87 1.93 1sfpA1 LYS 28 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 1sfpA1 LYS 28 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1sfpA1 LYS 28 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 1sfpA1 LYS 28 HD2 -0.19 0.06 0.07 -0.04 1.69 1.59 1sfpA1 LYS 28 HD3 -0.06 0.01 0.05 -0.04 1.68 1.64 1sfpA1 LYS 28 HE2 0.07 -0.00 0.05 -0.04 2.99 3.07 1sfpA1 LYS 28 HE3 0.17 -0.04 0.04 -0.04 2.99 3.12 1sfpA1 THR 29 H 0.05 0.05 0.18 -0.55 8.28 8.01 1sfpA1 THR 29 HA 0.16 0.32 0.87 -0.75 4.39 4.99 1sfpA1 THR 29 HB 0.05 0.26 0.18 -0.04 4.32 4.76 1sfpA1 THR 29 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1sfpA1 ASN 30 H 0.00 0.09 -0.06 -0.55 8.53 8.02 1sfpA1 ASN 30 HA -0.04 0.29 0.93 -0.75 4.76 5.18 1sfpA1 ASN 30 HB2 -0.04 -0.11 0.03 -0.04 2.88 2.72 1sfpA1 ASN 30 HB3 -0.08 -0.02 0.08 -0.04 2.79 2.74 1sfpA1 ASN 30 HD21 -0.05 -0.02 -0.07 -0.04 7.03 6.85 1sfpA1 ASN 30 HD22 -0.07 -0.03 -0.11 -0.04 7.74 7.50 1sfpA1 CYS 31 H -0.03 0.73 0.26 -0.55 8.50 8.92 1sfpA1 CYS 31 HA -0.42 0.22 0.89 -0.75 4.58 4.52 1sfpA1 CYS 31 HB2 -0.51 -0.01 0.04 -0.04 2.97 2.45 1sfpA1 CYS 31 HB3 -1.23 -0.09 -0.14 -0.04 2.97 1.47 1sfpA1 VAL 32 H -0.54 0.24 0.02 -0.55 8.24 7.41 1sfpA1 VAL 32 HA -0.14 0.27 1.07 -0.75 4.13 4.59 1sfpA1 VAL 32 HB -0.18 -0.03 0.13 -0.04 2.12 2.00 1sfpA1 VAL 32 HG13 -0.06 -0.00 -0.18 -0.04 0.97 0.68 1sfpA1 VAL 32 HG23 -0.12 0.01 -0.24 -0.04 0.95 0.56 1sfpA1 TRP 33 H 0.27 0.88 0.38 -0.55 7.97 8.95 1sfpA1 TRP 33 HA -0.08 0.16 1.04 -0.75 4.62 4.99 1sfpA1 TRP 33 HB2 -0.09 -0.02 0.17 -0.04 3.23 3.25 1sfpA1 TRP 33 HB3 -0.13 0.03 -0.04 -0.04 3.23 3.05 1sfpA1 TRP 33 HD1 -0.06 0.05 -0.23 -0.04 7.22 6.93 1sfpA1 TRP 33 HE1 -0.03 0.06 -0.13 -0.04 10.20 10.06 1sfpA1 TRP 33 HE3 -0.04 0.20 -0.06 -0.04 7.59 7.65 1sfpA1 TRP 33 HZ2 0.02 0.23 -0.04 -0.04 7.44 7.61 1sfpA1 TRP 33 HZ3 0.02 -0.02 -0.14 -0.04 7.13 6.94 1sfpA1 TRP 33 HH2 0.12 -0.01 -0.10 -0.04 7.19 7.17 1sfpA1 THR 34 H 0.04 0.63 0.30 -0.55 8.28 8.70 1sfpA1 THR 34 HA 0.01 0.24 1.13 -0.75 4.39 5.01 1sfpA1 THR 34 HB -0.02 -0.06 0.11 -0.04 4.32 4.31 1sfpA1 THR 34 HG23 -0.02 0.01 -0.24 -0.04 1.22 0.94 1sfpA1 ILE 35 H -0.05 0.82 0.34 -0.55 8.25 8.81 1sfpA1 ILE 35 HA -0.13 0.16 0.86 -0.75 4.18 4.32 1sfpA1 ILE 35 HB -0.11 -0.01 0.14 -0.04 1.89 1.86 1sfpA1 ILE 35 HG12 -0.95 -0.01 -0.16 -0.04 1.49 0.33 1sfpA1 ILE 35 HG13 -0.27 -0.11 -0.27 -0.04 1.21 0.52 1sfpA1 ILE 35 HG23 -0.13 0.01 -0.23 -0.04 0.93 0.54 1sfpA1 ILE 35 HD13 -0.22 0.01 -0.15 -0.04 0.88 0.48 1sfpA1 GLN 36 H -0.03 0.71 0.33 -0.55 8.47 8.93 1sfpA1 GLN 36 HA -0.00 0.21 1.07 -0.75 4.36 4.88 1sfpA1 GLN 36 HB2 -0.01 0.00 -0.15 -0.04 2.15 1.95 1sfpA1 GLN 36 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 1sfpA1 GLN 36 HG2 0.00 0.13 -0.33 -0.04 2.40 2.16 1sfpA1 GLN 36 HG3 -0.00 -0.03 -0.09 -0.04 2.39 2.22 1sfpA1 GLN 36 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.81 1sfpA1 GLN 36 HE22 -0.01 0.00 -0.09 -0.04 7.69 7.55 1sfpA1 MET 37 H 0.02 0.70 0.23 -0.55 8.47 8.87 1sfpA1 MET 37 HA 0.01 0.11 0.61 -0.75 4.52 4.50 1sfpA1 MET 37 HB2 0.07 0.11 -0.10 -0.04 2.15 2.19 1sfpA1 MET 37 HB3 0.06 -0.03 -0.00 -0.04 2.03 2.02 1sfpA1 MET 37 HG2 0.06 -0.07 -0.30 -0.04 2.63 2.27 1sfpA1 MET 37 HG3 0.10 0.13 -0.17 -0.04 2.56 2.58 1sfpA1 MET 37 HE3 0.14 -0.02 -0.31 -0.04 2.10 1.86 1sfpA1 PRO 38 HA 0.05 0.09 0.41 -0.51 4.44 4.48 1sfpA1 PRO 38 HB2 0.24 -0.06 0.02 -0.04 2.28 2.44 1sfpA1 PRO 38 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 1sfpA1 PRO 38 HG2 -0.21 0.02 0.07 -0.04 2.03 1.87 1sfpA1 PRO 38 HG3 -0.05 0.06 0.09 -0.04 2.03 2.08 1sfpA1 PRO 38 HD2 -0.18 0.10 0.14 -0.04 3.68 3.69 1sfpA1 PRO 38 HD3 -0.08 0.17 0.21 -0.04 3.65 3.92 1sfpA1 PRO 39 HA 0.02 0.10 0.37 -0.51 4.44 4.42 1sfpA1 PRO 39 HB2 0.03 -0.01 0.08 -0.04 2.28 2.33 1sfpA1 PRO 39 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1sfpA1 PRO 39 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1sfpA1 PRO 39 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1sfpA1 PRO 39 HD2 0.08 0.07 0.19 -0.04 3.68 3.98 1sfpA1 PRO 39 HD3 0.04 0.14 0.22 -0.04 3.65 4.00 1sfpA1 GLU 40 H 0.08 0.04 -0.19 -0.55 8.60 7.99 1sfpA1 GLU 40 HA -0.10 0.29 0.87 -0.75 4.29 4.59 1sfpA1 GLU 40 HB2 -0.14 -0.08 0.06 -0.04 2.09 1.89 1sfpA1 GLU 40 HB3 -0.24 0.02 0.13 -0.04 1.99 1.85 1sfpA1 GLU 40 HG2 -0.07 0.05 0.03 -0.04 2.34 2.31 1sfpA1 GLU 40 HG3 -0.04 -0.06 -0.13 -0.04 2.34 2.07 1sfpA1 TYR 41 H 0.14 0.37 -0.51 -0.55 8.29 7.75 1sfpA1 TYR 41 HA 0.03 0.16 0.66 -0.75 4.56 4.66 1sfpA1 TYR 41 HB2 -0.00 0.06 -0.05 -0.04 3.06 3.03 1sfpA1 TYR 41 HB3 0.04 0.05 0.02 -0.04 2.98 3.04 1sfpA1 TYR 41 HD2 0.03 -0.00 -0.25 -0.04 7.15 6.89 1sfpA1 TYR 41 HE2 0.02 -0.01 -0.14 -0.04 6.85 6.69 1sfpA1 HIS 42 H 0.30 0.61 0.30 -0.55 8.41 9.07 1sfpA1 HIS 42 HA 0.08 0.40 0.85 -0.75 4.63 5.21 1sfpA1 HIS 42 HB2 0.07 -0.04 0.05 -0.04 3.26 3.31 1sfpA1 HIS 42 HB3 0.07 -0.08 0.16 -0.04 3.20 3.30 1sfpA1 HIS 42 HD2 0.00 0.02 -0.06 -0.04 6.97 6.90 1sfpA1 HIS 42 HE1 0.01 0.08 -0.02 -0.04 7.75 7.77 1sfpA1 VAL 43 H 0.19 0.18 0.17 -0.55 8.24 8.24 1sfpA1 VAL 43 HA 0.16 0.30 1.01 -0.75 4.13 4.86 1sfpA1 VAL 43 HB 0.10 -0.11 -0.08 -0.04 2.12 1.99 1sfpA1 VAL 43 HG13 0.11 -0.00 -0.28 -0.04 0.97 0.75 1sfpA1 VAL 43 HG23 0.07 0.01 -0.34 -0.04 0.95 0.65 1sfpA1 ARG 44 H 0.21 0.72 0.28 -0.55 8.46 9.12 1sfpA1 ARG 44 HA 0.15 0.32 1.10 -0.75 4.34 5.16 1sfpA1 ARG 44 HB2 0.12 -0.01 -0.08 -0.04 1.90 1.88 1sfpA1 ARG 44 HB3 0.22 -0.02 0.05 -0.04 1.80 2.02 1sfpA1 ARG 44 HG2 0.05 -0.05 -0.12 -0.04 1.67 1.50 1sfpA1 ARG 44 HG3 0.16 0.03 -0.22 -0.04 1.67 1.59 1sfpA1 ARG 44 HD2 0.03 -0.06 -0.13 -0.04 3.22 3.01 1sfpA1 ARG 44 HD3 0.08 0.17 -0.10 -0.04 3.22 3.33 1sfpA1 VAL 45 H 0.18 0.78 0.36 -0.55 8.24 9.01 1sfpA1 VAL 45 HA 0.18 0.32 1.16 -0.75 4.13 5.04 1sfpA1 VAL 45 HB 0.18 -0.05 0.04 -0.04 2.12 2.24 1sfpA1 VAL 45 HG13 0.12 -0.01 -0.27 -0.04 0.97 0.77 1sfpA1 VAL 45 HG23 0.07 -0.00 -0.21 -0.04 0.95 0.77 1sfpA1 SER 46 H 0.15 0.63 0.26 -0.55 8.46 8.95 1sfpA1 SER 46 HA 0.10 0.34 1.03 -0.75 4.49 5.21 1sfpA1 SER 46 HB2 0.16 -0.06 0.03 -0.04 3.95 4.04 1sfpA1 SER 46 HB3 0.06 0.01 -0.06 -0.04 3.93 3.90 1sfpA1 ILE 47 H 0.06 0.63 0.14 -0.55 8.25 8.54 1sfpA1 ILE 47 HA 0.03 0.21 0.99 -0.75 4.18 4.65 1sfpA1 ILE 47 HB 0.09 -0.06 0.04 -0.04 1.89 1.92 1sfpA1 ILE 47 HG12 0.04 0.08 -0.16 -0.04 1.49 1.41 1sfpA1 ILE 47 HG13 0.14 -0.04 -0.40 -0.04 1.21 0.87 1sfpA1 ILE 47 HG23 0.06 0.01 -0.23 -0.04 0.93 0.73 1sfpA1 ILE 47 HD13 0.07 -0.00 -0.19 -0.04 0.88 0.72 1sfpA1 GLN 48 H -0.04 0.24 0.12 -0.55 8.47 8.25 1sfpA1 GLN 48 HA -0.19 0.02 0.47 -0.75 4.36 3.91 1sfpA1 GLN 48 HB2 -0.14 0.03 0.17 -0.04 2.15 2.17 1sfpA1 GLN 48 HB3 -0.65 0.04 -0.02 -0.04 2.02 1.35 1sfpA1 GLN 48 HG2 -0.10 -0.00 -0.02 -0.04 2.40 2.23 1sfpA1 GLN 48 HG3 -0.14 0.04 0.01 -0.04 2.39 2.26 1sfpA1 GLN 48 HE21 -0.11 0.01 0.01 -0.04 6.97 6.84 1sfpA1 GLN 48 HE22 -0.09 0.02 -0.04 -0.04 7.69 7.55 1sfpA1 TYR 49 H 0.04 0.23 0.04 -0.55 8.29 8.05 1sfpA1 TYR 49 HA 0.06 0.17 0.89 -0.75 4.56 4.93 1sfpA1 TYR 49 HB2 0.10 -0.04 0.06 -0.04 3.06 3.14 1sfpA1 TYR 49 HB3 0.08 0.05 -0.01 -0.04 2.98 3.05 1sfpA1 TYR 49 HD2 0.06 0.01 0.08 -0.04 7.15 7.25 1sfpA1 TYR 49 HE2 0.03 -0.00 -0.00 -0.04 6.85 6.83 1sfpA1 LEU 50 H 0.17 0.84 0.31 -0.55 8.37 9.14 1sfpA1 LEU 50 HA 0.15 0.17 0.96 -0.75 4.35 4.87 1sfpA1 LEU 50 HB2 0.10 -0.02 -0.24 -0.04 1.64 1.44 1sfpA1 LEU 50 HB3 0.10 -0.08 -0.07 -0.04 1.64 1.55 1sfpA1 LEU 50 HG 0.10 0.08 -0.27 -0.04 1.64 1.51 1sfpA1 LEU 50 HD13 0.08 0.00 -0.03 -0.04 0.93 0.94 1sfpA1 LEU 50 HD23 0.06 -0.02 -0.31 -0.04 0.89 0.57 1sfpA1 GLN 51 H 0.16 0.24 0.03 -0.55 8.47 8.35 1sfpA1 GLN 51 HA 0.10 0.22 1.04 -0.75 4.36 4.96 1sfpA1 GLN 51 HB2 0.12 -0.02 0.16 -0.04 2.15 2.38 1sfpA1 GLN 51 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 1sfpA1 GLN 51 HG2 0.06 0.04 0.00 -0.04 2.40 2.46 1sfpA1 GLN 51 HG3 0.10 -0.10 -0.54 -0.04 2.39 1.81 1sfpA1 GLN 51 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1sfpA1 GLN 51 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1sfpA1 LEU 52 H 0.10 0.59 0.16 -0.55 8.37 8.67 1sfpA1 LEU 52 HA 0.17 0.12 0.78 -0.75 4.35 4.67 1sfpA1 LEU 52 HB2 0.09 0.02 0.04 -0.04 1.64 1.75 1sfpA1 LEU 52 HB3 0.15 0.01 -0.08 -0.04 1.64 1.67 1sfpA1 LEU 52 HG 0.12 -0.04 -0.10 -0.04 1.64 1.57 1sfpA1 LEU 52 HD13 0.10 0.02 -0.12 -0.04 0.93 0.89 1sfpA1 LEU 52 HD23 0.25 0.02 -0.19 -0.04 0.89 0.93 1sfpA1 ASN 53 H 0.17 0.18 0.11 -0.55 8.53 8.44 1sfpA1 ASN 53 HA 0.04 0.14 0.84 -0.75 4.76 5.03 1sfpA1 ASN 53 HB2 0.10 0.10 0.13 -0.04 2.88 3.16 1sfpA1 ASN 53 HB3 -0.12 -0.01 0.22 -0.04 2.79 2.84 1sfpA1 ASN 53 HD21 -0.02 0.02 0.00 -0.04 7.03 6.99 1sfpA1 ASN 53 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 1sfpA1 CYS 54 H 0.02 0.24 0.12 -0.55 8.50 8.33 1sfpA1 CYS 54 HA 0.00 0.26 0.24 -0.75 4.58 4.33 1sfpA1 CYS 54 HB2 0.00 0.00 0.03 -0.04 2.97 2.96 1sfpA1 CYS 54 HB3 0.00 0.00 0.11 -0.04 2.97 3.04 1sfpA1 ASN 55 H -0.03 -0.02 -0.41 -0.55 8.53 7.51 1sfpA1 ASN 55 HA -0.03 0.13 0.57 -0.75 4.76 4.67 1sfpA1 ASN 55 HB2 -0.05 -0.07 0.03 -0.04 2.88 2.75 1sfpA1 ASN 55 HB3 -0.06 0.03 -0.09 -0.04 2.79 2.64 1sfpA1 ASN 55 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 1sfpA1 ASN 55 HD22 -0.03 0.03 0.07 -0.04 7.74 7.78 1sfpA1 LYS 56 H -0.13 0.44 -0.09 -0.55 8.42 8.08 1sfpA1 LYS 56 HA -0.10 0.24 1.11 -0.75 4.32 4.81 1sfpA1 LYS 56 HB2 -0.92 0.04 0.01 -0.04 1.87 0.97 1sfpA1 LYS 56 HB3 -0.25 -0.04 0.13 -0.04 1.79 1.59 1sfpA1 LYS 56 HG2 -0.18 -0.18 -0.47 -0.04 1.46 0.58 1sfpA1 LYS 56 HG3 -0.46 -0.01 -0.03 -0.04 1.46 0.91 1sfpA1 LYS 56 HD2 -0.14 0.02 -0.05 -0.04 1.69 1.48 1sfpA1 LYS 56 HD3 -0.11 0.00 -0.05 -0.04 1.68 1.48 1sfpA1 LYS 56 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 1sfpA1 LYS 56 HE3 -0.05 0.04 -0.09 -0.04 2.99 2.86 1sfpA1 GLU 57 H -0.06 0.46 0.15 -0.55 8.60 8.60 1sfpA1 GLU 57 HA -0.13 0.22 0.73 -0.75 4.29 4.36 1sfpA1 GLU 57 HB2 -0.08 0.10 0.22 -0.04 2.09 2.29 1sfpA1 GLU 57 HB3 0.19 0.03 -0.12 -0.04 1.99 2.05 1sfpA1 GLU 57 HG2 0.09 0.07 0.05 -0.04 2.34 2.51 1sfpA1 GLU 57 HG3 0.17 -0.00 -0.22 -0.04 2.34 2.24 1sfpA1 SER 58 H -0.31 0.63 0.41 -0.55 8.46 8.64 1sfpA1 SER 58 HA -0.01 0.07 0.40 -0.75 4.49 4.20 1sfpA1 SER 58 HB2 -0.03 -0.02 0.01 -0.04 3.95 3.86 1sfpA1 SER 58 HB3 -0.04 0.16 -0.10 -0.04 3.93 3.91 1sfpA1 LEU 59 H -0.01 0.46 0.27 -0.55 8.37 8.54 1sfpA1 LEU 59 HA 0.00 0.31 1.03 -0.75 4.35 4.95 1sfpA1 LEU 59 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.49 1sfpA1 LEU 59 HB3 -0.02 0.00 0.09 -0.04 1.64 1.68 1sfpA1 LEU 59 HG -0.04 0.05 -0.14 -0.04 1.64 1.46 1sfpA1 LEU 59 HD13 -0.15 0.01 -0.15 -0.04 0.93 0.60 1sfpA1 LEU 59 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.60 1sfpA1 GLU 60 H -0.01 0.68 0.39 -0.55 8.60 9.11 1sfpA1 GLU 60 HA -0.05 0.32 1.13 -0.75 4.29 4.93 1sfpA1 GLU 60 HB2 -0.04 -0.02 -0.04 -0.04 2.09 1.96 1sfpA1 GLU 60 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.01 1sfpA1 GLU 60 HG2 -0.04 -0.04 -0.33 -0.04 2.34 1.89 1sfpA1 GLU 60 HG3 -0.04 0.06 -0.02 -0.04 2.34 2.30 1sfpA1 ILE 61 H -0.12 0.60 0.36 -0.55 8.25 8.54 1sfpA1 ILE 61 HA -0.12 0.29 1.09 -0.75 4.18 4.69 1sfpA1 ILE 61 HB -0.46 -0.12 0.11 -0.04 1.89 1.37 1sfpA1 ILE 61 HG12 -0.29 -0.01 -0.19 -0.04 1.49 0.96 1sfpA1 ILE 61 HG13 -0.96 0.00 -0.15 -0.04 1.21 0.06 1sfpA1 ILE 61 HG23 -0.37 0.01 -0.15 -0.04 0.93 0.39 1sfpA1 ILE 61 HD13 -0.16 0.03 -0.21 -0.04 0.88 0.50 1sfpA1 ILE 62 H -0.06 0.77 0.34 -0.55 8.25 8.75 1sfpA1 ILE 62 HA -0.04 0.14 0.90 -0.75 4.18 4.43 1sfpA1 ILE 62 HB -0.02 0.00 0.05 -0.04 1.89 1.88 1sfpA1 ILE 62 HG12 -0.03 0.04 -0.23 -0.04 1.49 1.24 1sfpA1 ILE 62 HG13 -0.04 -0.12 -0.66 -0.04 1.21 0.35 1sfpA1 ILE 62 HG23 -0.02 0.02 -0.42 -0.04 0.93 0.47 1sfpA1 ILE 62 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.60 1sfpA1 ASP 63 H -0.01 0.77 0.13 -0.55 8.40 8.75 1sfpA1 ASP 63 HA 0.01 0.08 0.67 -0.75 4.63 4.64 1sfpA1 ASP 63 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 1sfpA1 ASP 63 HB3 0.02 0.05 0.23 -0.04 2.70 2.96 1sfpA1 GLY 64 H -0.00 0.39 -0.14 -0.55 8.43 8.14 1sfpA1 GLY 64 HA2 0.00 0.07 0.17 -0.51 4.01 3.74 1sfpA1 GLY 64 HA3 0.00 0.11 0.65 -0.51 4.01 4.26 1sfpA1 LEU 65 H -0.01 0.10 0.01 -0.55 8.37 7.93 1sfpA1 LEU 65 HA -0.01 0.10 0.46 -0.75 4.35 4.14 1sfpA1 LEU 65 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.56 1sfpA1 LEU 65 HB3 -0.02 0.07 0.02 -0.04 1.64 1.67 1sfpA1 LEU 65 HG -0.01 -0.09 -0.04 -0.04 1.64 1.46 1sfpA1 LEU 65 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 1sfpA1 LEU 65 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.77 1sfpA1 PRO 66 HA -0.02 0.02 0.29 -0.51 4.44 4.21 1sfpA1 PRO 66 HB2 -0.03 0.03 0.03 -0.04 2.28 2.28 1sfpA1 PRO 66 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1sfpA1 PRO 66 HG2 -0.04 0.05 0.01 -0.04 2.03 2.00 1sfpA1 PRO 66 HG3 -0.03 0.05 -0.02 -0.04 2.03 1.98 1sfpA1 PRO 66 HD2 -0.02 0.10 0.11 -0.04 3.68 3.83 1sfpA1 PRO 66 HD3 -0.02 0.13 0.11 -0.04 3.65 3.83 1sfpA1 GLY 67 H -0.02 0.14 0.07 -0.55 8.43 8.07 1sfpA1 GLY 67 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 1sfpA1 GLY 67 HA3 -0.01 0.19 0.77 -0.51 4.01 4.45 1sfpA1 SER 68 H -0.01 0.31 -0.24 -0.55 8.46 7.97 1sfpA1 SER 68 HA -0.00 0.11 0.48 -0.75 4.49 4.32 1sfpA1 SER 68 HB2 -0.01 0.00 -0.38 -0.04 3.95 3.52 1sfpA1 SER 68 HB3 -0.00 0.15 -0.25 -0.04 3.93 3.78 1sfpA1 PRO 69 HA -0.00 0.01 0.44 -0.51 4.44 4.38 1sfpA1 PRO 69 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 1sfpA1 PRO 69 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1sfpA1 PRO 69 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 1sfpA1 PRO 69 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1sfpA1 PRO 69 HD2 0.01 0.19 0.19 -0.04 3.68 4.02 1sfpA1 PRO 69 HD3 0.00 0.13 0.20 -0.04 3.65 3.95 1sfpA1 VAL 70 H -0.00 0.11 0.18 -0.55 8.24 7.98 1sfpA1 VAL 70 HA -0.02 0.12 0.79 -0.75 4.13 4.26 1sfpA1 VAL 70 HB -0.01 -0.01 0.09 -0.04 2.12 2.16 1sfpA1 VAL 70 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 1sfpA1 VAL 70 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.89 1sfpA1 LEU 71 H -0.05 0.70 0.38 -0.55 8.37 8.86 1sfpA1 LEU 71 HA 0.04 0.16 0.69 -0.75 4.35 4.49 1sfpA1 LEU 71 HB2 -0.14 -0.01 -0.01 -0.04 1.64 1.44 1sfpA1 LEU 71 HB3 0.16 -0.01 0.04 -0.04 1.64 1.79 1sfpA1 LEU 71 HG 0.00 -0.03 -0.16 -0.04 1.64 1.41 1sfpA1 LEU 71 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1sfpA1 LEU 71 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 1sfpA1 GLY 72 H -0.06 0.20 0.20 -0.55 8.43 8.23 1sfpA1 GLY 72 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 1sfpA1 GLY 72 HA3 0.05 0.09 0.38 -0.51 4.01 4.02 1sfpA1 LYS 73 H 0.01 0.24 0.06 -0.55 8.42 8.17 1sfpA1 LYS 73 HA -0.02 0.24 0.97 -0.75 4.32 4.76 1sfpA1 LYS 73 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 1sfpA1 LYS 73 HB3 -0.00 -0.02 0.20 -0.04 1.79 1.93 1sfpA1 LYS 73 HG2 -0.02 0.00 -0.10 -0.04 1.46 1.30 1sfpA1 LYS 73 HG3 -0.03 0.04 -0.07 -0.04 1.46 1.36 1sfpA1 LYS 73 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1sfpA1 LYS 73 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1sfpA1 LYS 73 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.85 1sfpA1 LYS 73 HE3 -0.04 0.01 -0.13 -0.04 2.99 2.78 1sfpA1 ILE 74 H -0.00 0.79 0.26 -0.55 8.25 8.75 1sfpA1 ILE 74 HA 0.03 0.21 1.06 -0.75 4.18 4.73 1sfpA1 ILE 74 HB 0.07 -0.04 -0.14 -0.04 1.89 1.74 1sfpA1 ILE 74 HG12 0.02 0.12 0.05 -0.04 1.49 1.63 1sfpA1 ILE 74 HG13 0.06 -0.03 -0.25 -0.04 1.21 0.94 1sfpA1 ILE 74 HG23 0.10 -0.01 -0.25 -0.04 0.93 0.73 1sfpA1 ILE 74 HD13 0.07 -0.00 -0.21 -0.04 0.88 0.69 1sfpA1 CYS 75 H 0.04 0.05 0.21 -0.55 8.50 8.25 1sfpA1 CYS 75 HA 0.05 0.20 0.92 -0.75 4.58 5.00 1sfpA1 CYS 75 HB2 0.04 -0.00 0.01 -0.04 2.97 2.98 1sfpA1 CYS 75 HB3 0.02 0.06 -0.18 -0.04 2.97 2.83 1sfpA1 GLU 76 H 0.05 0.06 0.19 -0.55 8.60 8.35 1sfpA1 GLU 76 HA 0.07 0.37 0.99 -0.75 4.29 4.97 1sfpA1 GLU 76 HB2 0.05 0.03 -0.17 -0.04 2.09 1.96 1sfpA1 GLU 76 HB3 0.04 -0.05 0.13 -0.04 1.99 2.07 1sfpA1 GLU 76 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.24 1sfpA1 GLU 76 HG3 0.06 0.14 0.17 -0.04 2.34 2.67 1sfpA1 GLY 77 H 0.09 0.57 0.35 -0.55 8.43 8.90 1sfpA1 GLY 77 HA2 0.07 0.07 0.42 -0.51 4.01 4.05 1sfpA1 GLY 77 HA3 0.07 0.07 0.41 -0.51 4.01 4.05 1sfpA1 SER 78 H 0.07 0.34 0.21 -0.55 8.46 8.53 1sfpA1 SER 78 HA 0.11 0.04 0.44 -0.75 4.49 4.33 1sfpA1 SER 78 HB2 0.27 0.22 0.32 -0.04 3.95 4.72 1sfpA1 SER 78 HB3 0.27 -0.01 -0.06 -0.04 3.93 4.08 1sfpA1 LEU 79 H -0.06 0.48 0.32 -0.55 8.37 8.57 1sfpA1 LEU 79 HA -0.06 -0.01 0.36 -0.75 4.35 3.88 1sfpA1 LEU 79 HB2 -0.00 0.16 -0.17 -0.04 1.64 1.59 1sfpA1 LEU 79 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.73 1sfpA1 LEU 79 HG 0.04 -0.06 -0.16 -0.04 1.64 1.42 1sfpA1 LEU 79 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 1sfpA1 LEU 79 HD23 -0.06 0.01 0.08 -0.04 0.89 0.89 1sfpA1 MET 80 H -0.01 0.43 -0.11 -0.55 8.47 8.23 1sfpA1 MET 80 HA -0.13 0.14 0.64 -0.75 4.52 4.42 1sfpA1 MET 80 HB2 0.08 -0.06 0.03 -0.04 2.15 2.16 1sfpA1 MET 80 HB3 -0.02 0.02 -0.08 -0.04 2.03 1.90 1sfpA1 MET 80 HG2 0.00 0.04 -0.10 -0.04 2.63 2.53 1sfpA1 MET 80 HG3 0.02 0.09 -0.35 -0.04 2.56 2.29 1sfpA1 MET 80 HE3 0.09 0.02 -0.43 -0.04 2.10 1.74 1sfpA1 ASP 81 H -0.30 0.27 0.18 -0.55 8.40 8.00 1sfpA1 ASP 81 HA -0.03 0.23 0.94 -0.75 4.63 5.03 1sfpA1 ASP 81 HB2 -0.07 0.01 -0.12 -0.04 2.71 2.49 1sfpA1 ASP 81 HB3 -0.11 -0.01 0.13 -0.04 2.70 2.66 1sfpA1 TYR 82 H 0.15 0.81 0.32 -0.55 8.29 9.02 1sfpA1 TYR 82 HA 0.02 0.17 0.88 -0.75 4.56 4.88 1sfpA1 TYR 82 HB2 0.04 -0.03 0.04 -0.04 3.06 3.06 1sfpA1 TYR 82 HB3 0.03 0.03 -0.11 -0.04 2.98 2.89 1sfpA1 TYR 82 HD2 0.02 0.04 -0.15 -0.04 7.15 7.01 1sfpA1 TYR 82 HE2 0.01 0.04 -0.18 -0.04 6.85 6.68 1sfpA1 ARG 83 H 0.12 0.23 0.14 -0.55 8.46 8.39 1sfpA1 ARG 83 HA 0.12 0.33 1.22 -0.75 4.34 5.25 1sfpA1 ARG 83 HB2 0.03 -0.07 -0.08 -0.04 1.90 1.74 1sfpA1 ARG 83 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1sfpA1 ARG 83 HG2 -0.01 0.21 -0.08 -0.04 1.67 1.75 1sfpA1 ARG 83 HG3 0.07 0.06 0.02 -0.04 1.67 1.78 1sfpA1 ARG 83 HD2 -0.01 -0.05 -0.09 -0.04 3.22 3.03 1sfpA1 ARG 83 HD3 -0.04 -0.07 -0.06 -0.04 3.22 3.02 1sfpA1 SER 84 H 0.14 0.50 0.26 -0.55 8.46 8.81 1sfpA1 SER 84 HA 0.09 0.01 0.53 -0.75 4.49 4.37 1sfpA1 SER 84 HB2 0.08 0.02 -0.01 -0.04 3.95 3.99 1sfpA1 SER 84 HB3 0.09 -0.01 0.00 -0.04 3.93 3.97 1sfpA1 SER 85 H 0.08 0.09 0.20 -0.55 8.46 8.28 1sfpA1 SER 85 HA 0.15 0.17 0.68 -0.75 4.49 4.74 1sfpA1 SER 85 HB2 0.07 -0.01 0.05 -0.04 3.95 4.02 1sfpA1 SER 85 HB3 0.06 -0.00 0.12 -0.04 3.93 4.07 1sfpA1 GLY 86 H 0.07 -0.04 -0.11 -0.55 8.43 7.80 1sfpA1 GLY 86 HA2 -0.08 0.33 0.86 -0.51 4.01 4.61 1sfpA1 GLY 86 HA3 -0.01 -0.11 0.42 -0.51 4.01 3.80 1sfpA1 SER 87 H -0.04 0.05 0.15 -0.55 8.46 8.07 1sfpA1 SER 87 HA -0.05 0.38 0.34 -0.75 4.49 4.41 1sfpA1 SER 87 HB2 -0.02 -0.15 0.01 -0.04 3.95 3.76 1sfpA1 SER 87 HB3 0.01 0.13 -0.03 -0.04 3.93 3.99 1sfpA1 ILE 88 H 0.00 0.02 -0.12 -0.55 8.25 7.60 1sfpA1 ILE 88 HA 0.00 0.49 1.13 -0.75 4.18 5.06 1sfpA1 ILE 88 HB 0.00 -0.14 -0.03 -0.04 1.89 1.68 1sfpA1 ILE 88 HG12 -0.00 0.11 -0.10 -0.04 1.49 1.45 1sfpA1 ILE 88 HG13 -0.00 -0.10 -0.37 -0.04 1.21 0.70 1sfpA1 ILE 88 HG23 -0.01 0.02 -0.37 -0.04 0.93 0.53 1sfpA1 ILE 88 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.73 1sfpA1 MET 89 H -0.01 0.58 0.29 -0.55 8.47 8.79 1sfpA1 MET 89 HA 0.00 0.09 0.92 -0.75 4.52 4.78 1sfpA1 MET 89 HB2 0.04 -0.01 -0.16 -0.04 2.15 1.97 1sfpA1 MET 89 HB3 0.00 -0.04 -0.04 -0.04 2.03 1.91 1sfpA1 MET 89 HG2 -0.01 -0.07 -0.22 -0.04 2.63 2.29 1sfpA1 MET 89 HG3 -0.02 0.19 0.06 -0.04 2.56 2.75 1sfpA1 MET 89 HE3 0.08 -0.02 -0.31 -0.04 2.10 1.81 1sfpA1 THR 90 H -0.01 0.62 0.39 -0.55 8.28 8.72 1sfpA1 THR 90 HA 0.01 0.28 1.30 -0.75 4.39 5.22 1sfpA1 THR 90 HB -0.01 -0.07 0.04 -0.04 4.32 4.24 1sfpA1 THR 90 HG23 0.00 -0.01 -0.26 -0.04 1.22 0.91 1sfpA1 VAL 91 H 0.10 0.71 0.39 -0.55 8.24 8.89 1sfpA1 VAL 91 HA 0.01 0.29 1.08 -0.75 4.13 4.76 1sfpA1 VAL 91 HB 0.13 -0.05 0.14 -0.04 2.12 2.31 1sfpA1 VAL 91 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1sfpA1 VAL 91 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.70 1sfpA1 LYS 92 H 0.05 0.65 0.33 -0.55 8.42 8.89 1sfpA1 LYS 92 HA 0.11 0.31 1.22 -0.75 4.32 5.20 1sfpA1 LYS 92 HB2 -0.00 -0.04 -0.10 -0.04 1.87 1.68 1sfpA1 LYS 92 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.78 1sfpA1 LYS 92 HG2 -0.03 -0.01 -0.36 -0.04 1.46 1.02 1sfpA1 LYS 92 HG3 -0.04 0.08 -0.10 -0.04 1.46 1.35 1sfpA1 LYS 92 HD2 -0.03 -0.04 -0.11 -0.04 1.69 1.46 1sfpA1 LYS 92 HD3 -0.05 0.01 -0.14 -0.04 1.68 1.46 1sfpA1 LYS 92 HE2 -0.06 0.02 -0.14 -0.04 2.99 2.77 1sfpA1 LYS 92 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.77 1sfpA1 TYR 93 H 0.19 0.70 0.39 -0.55 8.29 9.01 1sfpA1 TYR 93 HA -0.02 0.29 1.18 -0.75 4.56 5.26 1sfpA1 TYR 93 HB2 0.01 -0.04 -0.02 -0.04 3.06 2.96 1sfpA1 TYR 93 HB3 0.23 -0.06 0.08 -0.04 2.98 3.19 1sfpA1 TYR 93 HD2 -0.07 -0.07 -0.20 -0.04 7.15 6.77 1sfpA1 TYR 93 HE2 0.12 -0.00 -0.13 -0.04 6.85 6.80 1sfpA1 ILE 94 H -0.64 0.60 0.38 -0.55 8.25 8.04 1sfpA1 ILE 94 HA -0.22 0.32 1.06 -0.75 4.18 4.59 1sfpA1 ILE 94 HB -0.18 -0.05 0.00 -0.04 1.89 1.62 1sfpA1 ILE 94 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.35 1sfpA1 ILE 94 HG13 -0.10 0.07 -0.34 -0.04 1.21 0.81 1sfpA1 ILE 94 HG23 -0.11 0.01 -0.21 -0.04 0.93 0.58 1sfpA1 ILE 94 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.57 1sfpA1 ARG 95 H -0.12 0.68 0.39 -0.55 8.46 8.87 1sfpA1 ARG 95 HA -0.10 0.22 0.96 -0.75 4.34 4.66 1sfpA1 ARG 95 HB2 0.25 0.04 0.15 -0.04 1.90 2.30 1sfpA1 ARG 95 HB3 0.02 -0.13 -0.12 -0.04 1.80 1.53 1sfpA1 ARG 95 HG2 0.19 -0.09 0.02 -0.04 1.67 1.75 1sfpA1 ARG 95 HG3 0.13 0.05 -0.43 -0.04 1.67 1.38 1sfpA1 ARG 95 HD2 0.19 0.65 0.04 -0.04 3.22 4.06 1sfpA1 ARG 95 HD3 0.37 -0.21 -0.06 -0.04 3.22 3.28 1sfpA1 GLU 96 H 0.05 0.53 0.35 -0.55 8.60 8.99 1sfpA1 GLU 96 HA 0.02 0.10 0.76 -0.75 4.29 4.42 1sfpA1 GLU 96 HB2 0.05 -0.01 0.22 -0.04 2.09 2.30 1sfpA1 GLU 96 HB3 0.04 -0.13 0.09 -0.04 1.99 1.95 1sfpA1 GLU 96 HG2 -0.02 0.04 0.06 -0.04 2.34 2.39 1sfpA1 GLU 96 HG3 -0.02 0.02 0.13 -0.04 2.34 2.43 1sfpA1 PRO 97 HA 0.07 0.19 0.32 -0.51 4.44 4.51 1sfpA1 PRO 97 HB2 0.04 0.02 -0.03 -0.04 2.28 2.27 1sfpA1 PRO 97 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1sfpA1 PRO 97 HG2 0.03 -0.03 0.12 -0.04 2.03 2.11 1sfpA1 PRO 97 HG3 0.02 0.03 0.11 -0.04 2.03 2.16 1sfpA1 PRO 97 HD2 0.03 0.05 0.29 -0.04 3.68 4.01 1sfpA1 PRO 97 HD3 0.02 0.21 0.28 -0.04 3.65 4.12 1sfpA1 GLU 98 H 0.06 0.04 -0.21 -0.55 8.60 7.95 1sfpA1 GLU 98 HA 0.05 0.09 0.42 -0.75 4.29 4.11 1sfpA1 GLU 98 HB2 0.07 0.00 -0.06 -0.04 2.09 2.07 1sfpA1 GLU 98 HB3 0.05 -0.00 0.09 -0.04 1.99 2.08 1sfpA1 GLU 98 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 1sfpA1 GLU 98 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 1sfpA1 HIS 99 H 0.17 0.39 -0.50 -0.55 8.41 7.92 1sfpA1 HIS 99 HA 0.06 0.12 0.70 -0.75 4.63 4.76 1sfpA1 HIS 99 HB2 0.05 -0.13 -0.02 -0.04 3.26 3.12 1sfpA1 HIS 99 HB3 0.06 0.10 0.14 -0.04 3.20 3.46 1sfpA1 HIS 99 HD2 0.11 -0.00 -0.16 -0.04 6.97 6.87 1sfpA1 HIS 99 HE1 0.08 -0.08 0.01 -0.04 7.75 7.71 1sfpA1 PRO 100 HA 0.00 0.10 0.53 -0.51 4.44 4.57 1sfpA1 PRO 100 HB2 -0.02 0.06 -0.03 -0.04 2.28 2.24 1sfpA1 PRO 100 HB3 -0.02 0.02 0.09 -0.04 2.02 2.08 1sfpA1 PRO 100 HG2 -0.15 -0.03 0.09 -0.04 2.03 1.90 1sfpA1 PRO 100 HG3 -0.03 0.00 0.08 -0.04 2.03 2.04 1sfpA1 PRO 100 HD2 -0.04 0.01 0.28 -0.04 3.68 3.89 1sfpA1 PRO 100 HD3 -0.00 0.25 0.19 -0.04 3.65 4.05 1sfpA1 ALA 101 H 0.09 0.15 0.13 -0.55 8.40 8.22 1sfpA1 ALA 101 HA 0.21 -0.01 0.30 -0.75 4.34 4.08 1sfpA1 ALA 101 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1sfpA1 SER 102 H 0.27 0.04 0.14 -0.55 8.46 8.36 1sfpA1 SER 102 HA 0.16 0.10 0.59 -0.75 4.49 4.59 1sfpA1 SER 102 HB2 0.27 -0.01 -0.00 -0.04 3.95 4.17 1sfpA1 SER 102 HB3 0.21 0.05 0.18 -0.04 3.93 4.32 1sfpA1 PHE 103 H 0.27 0.09 0.16 -0.55 8.34 8.31 1sfpA1 PHE 103 HA -0.15 0.05 0.49 -0.75 4.62 4.25 1sfpA1 PHE 103 HB2 0.04 0.03 0.11 -0.04 3.15 3.29 1sfpA1 PHE 103 HB3 0.05 -0.02 0.14 -0.04 3.06 3.18 1sfpA1 PHE 103 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 1sfpA1 PHE 103 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 1sfpA1 PHE 103 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 1sfpA1 TYR 104 H -1.06 0.21 0.29 -0.55 8.29 7.19 1sfpA1 TYR 104 HA -0.34 0.10 0.49 -0.75 4.56 4.05 1sfpA1 TYR 104 HB2 -0.16 -0.02 -0.01 -0.04 3.06 2.83 1sfpA1 TYR 104 HB3 -0.10 0.10 -0.09 -0.04 2.98 2.85 1sfpA1 TYR 104 HD2 -0.24 0.08 -0.38 -0.04 7.15 6.56 1sfpA1 TYR 104 HE2 -0.74 0.05 -0.24 -0.04 6.85 5.88 1sfpA1 GLU 105 H -0.10 0.26 0.16 -0.55 8.60 8.38 1sfpA1 GLU 105 HA -0.24 0.33 0.99 -0.75 4.29 4.62 1sfpA1 GLU 105 HB2 -0.19 -0.06 -0.06 -0.04 2.09 1.73 1sfpA1 GLU 105 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.89 1sfpA1 GLU 105 HG2 -0.07 0.02 -0.06 -0.04 2.34 2.18 1sfpA1 GLU 105 HG3 -0.18 0.06 0.08 -0.04 2.34 2.25 1sfpA1 VAL 106 H -0.13 0.70 0.33 -0.55 8.24 8.59 1sfpA1 VAL 106 HA -0.02 0.20 1.05 -0.75 4.13 4.60 1sfpA1 VAL 106 HB -0.17 -0.05 0.13 -0.04 2.12 1.99 1sfpA1 VAL 106 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.70 1sfpA1 VAL 106 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 1sfpA1 LEU 107 H 0.01 0.65 0.38 -0.55 8.37 8.86 1sfpA1 LEU 107 HA -0.18 0.26 1.09 -0.75 4.35 4.77 1sfpA1 LEU 107 HB2 0.10 -0.08 0.14 -0.04 1.64 1.76 1sfpA1 LEU 107 HB3 -0.20 0.06 0.08 -0.04 1.64 1.54 1sfpA1 LEU 107 HG -0.01 -0.04 -0.02 -0.04 1.64 1.52 1sfpA1 LEU 107 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.93 1sfpA1 LEU 107 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1sfpA1 TYR 108 H -0.71 0.55 0.36 -0.55 8.29 7.94 1sfpA1 TYR 108 HA -0.07 0.33 1.01 -0.75 4.56 5.07 1sfpA1 TYR 108 HB2 -0.06 0.05 -0.02 -0.04 3.06 2.99 1sfpA1 TYR 108 HB3 -0.10 -0.03 -0.15 -0.04 2.98 2.66 1sfpA1 TYR 108 HD2 -0.14 0.05 -0.36 -0.04 7.15 6.66 1sfpA1 TYR 108 HE2 -0.12 0.09 -0.35 -0.04 6.85 6.43 1sfpA1 PHE 109 H 0.24 0.61 0.32 -0.55 8.34 8.97 1sfpA1 PHE 109 HA -0.04 0.22 1.03 -0.75 4.62 5.08 1sfpA1 PHE 109 HB2 0.03 -0.09 -0.03 -0.04 3.15 3.02 1sfpA1 PHE 109 HB3 0.01 0.14 -0.00 -0.04 3.06 3.16 1sfpA1 PHE 109 HD2 -0.02 0.04 -0.11 -0.04 7.28 7.15 1sfpA1 PHE 109 HE2 -0.05 -0.03 -0.11 -0.04 7.38 7.16 1sfpA1 PHE 109 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.13 1sfpA1 GLN 110 H 0.12 0.77 0.32 -0.55 8.47 9.14 1sfpA1 GLN 110 HA 0.14 0.17 0.73 -0.75 4.36 4.65 1sfpA1 GLN 110 HB2 0.02 -0.02 0.17 -0.04 2.15 2.28 1sfpA1 GLN 110 HB3 0.04 -0.11 0.17 -0.04 2.02 2.07 1sfpA1 GLN 110 HG2 0.05 0.27 -0.22 -0.04 2.40 2.46 1sfpA1 GLN 110 HG3 -0.01 0.02 0.04 -0.04 2.39 2.39 1sfpA1 GLN 110 HE21 -0.62 -0.11 -0.04 -0.04 6.97 6.15 1sfpA1 GLN 110 HE22 -0.66 0.30 -0.10 -0.04 7.69 7.19 1sfpA1 ASP 111 H 0.22 0.73 0.20 -0.55 8.40 9.00 1sfpA1 ASP 111 HA 0.14 -0.04 0.73 -0.75 4.63 4.71 1sfpA1 ASP 111 HB2 0.14 -0.00 -0.29 -0.04 2.71 2.52 1sfpA1 ASP 111 HB3 0.18 -0.04 -0.15 -0.04 2.70 2.65 1sfpA1 PRO 112 HA 0.11 0.03 0.38 -0.51 4.44 4.44 1sfpA1 PRO 112 HB2 0.13 0.21 -0.05 -0.04 2.28 2.53 1sfpA1 PRO 112 HB3 0.07 -0.03 0.09 -0.04 2.02 2.11 1sfpA1 PRO 112 HG2 0.16 0.04 0.00 -0.04 2.03 2.18 1sfpA1 PRO 112 HG3 0.05 0.00 0.05 -0.04 2.03 2.09 1sfpA1 PRO 112 HD2 0.08 0.12 0.40 -0.04 3.68 4.24 1sfpA1 PRO 112 HD3 0.09 0.09 0.08 -0.04 3.65 3.86 1sfpA1 GLN 113 H 0.07 0.03 0.11 -0.55 8.47 8.14 1sfpA1 GLN 113 HA 0.05 0.13 0.50 -0.75 4.36 4.28 1sfpA1 GLN 113 HB2 0.04 -0.06 0.07 -0.04 2.15 2.16 1sfpA1 GLN 113 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1sfpA1 GLN 113 HG2 0.07 0.10 0.10 -0.04 2.40 2.63 1sfpA1 GLN 113 HG3 0.03 -0.05 0.06 -0.04 2.39 2.39 1sfpA1 GLN 113 HE21 0.16 0.24 0.21 -0.04 6.97 7.54 1sfpA1 GLN 113 HE22 0.18 0.47 0.14 -0.04 7.69 8.44 1sfpA1 ALA 114 H -0.01 0.22 0.07 -0.55 8.40 8.14 1sfpA1 ALA 114 HA 0.06 0.26 0.67 -0.75 4.34 4.57 1sfpA1 ALA 114 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34