============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 32 1.040 38.972 60.407 24.622 -99.200 -91.000 TRP6 32 1.020 41.064 61.064 23.732 -99.200 -91.000 TYR 48 0.840 55.969 57.787 15.738 -99.200 -91.000 TYR 57 0.840 48.961 70.192 26.819 -99.200 -91.000 PHE 61 1.000 45.502 65.489 34.075 -99.200 -91.000 TYR 70 0.840 50.559 58.692 35.390 -99.200 -91.000 PHE 81 1.000 51.797 57.737 30.635 -99.200 -91.000 TYR 92 0.840 44.566 66.879 20.721 -99.200 -91.000 PHE 103 1.000 47.102 61.139 20.348 -99.200 -91.000 TYR 106 0.840 47.501 49.813 20.660 -99.200 -91.000 PHE 107 1.000 40.666 51.371 26.888 -99.200 -91.000 TYR 108 0.840 46.676 45.463 29.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sppB1 ALA 1 HA -0.03 -0.04 0.16 -0.75 4.34 3.68 1sppB1 ALA 1 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1sppB1 ARG 2 H -0.00 0.10 0.10 -0.55 8.46 8.10 1sppB1 ARG 2 HA -0.01 0.16 0.86 -0.75 4.34 4.60 1sppB1 ARG 2 HB2 -0.00 -0.03 0.14 -0.04 1.90 1.96 1sppB1 ARG 2 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.79 1sppB1 ARG 2 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 1sppB1 ARG 2 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 1sppB1 ARG 2 HD2 -0.03 0.05 -0.13 -0.04 3.22 3.06 1sppB1 ARG 2 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.05 1sppB1 ILE 3 H -0.02 0.84 0.47 -0.55 8.25 8.99 1sppB1 ILE 3 HA -0.01 0.11 0.74 -0.75 4.18 4.27 1sppB1 ILE 3 HB -0.10 0.03 0.19 -0.04 1.89 1.97 1sppB1 ILE 3 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.38 1sppB1 ILE 3 HG13 0.03 0.00 -0.08 -0.04 1.21 1.12 1sppB1 ILE 3 HG23 -0.08 -0.03 -0.31 -0.04 0.93 0.47 1sppB1 ILE 3 HD13 0.15 0.02 -0.10 -0.04 0.88 0.91 1sppB1 ASN 4 H -0.01 0.21 0.10 -0.55 8.53 8.29 1sppB1 ASN 4 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.93 1sppB1 ASN 4 HD22 -0.03 0.01 0.01 -0.04 7.74 7.69 1sppB1 ASN 4 HA -0.05 0.09 0.74 -0.75 4.76 4.79 1sppB1 ASN 4 HB2 -0.01 0.06 0.09 -0.04 2.88 2.98 1sppB1 ASN 4 HB3 0.01 -0.04 0.20 -0.04 2.79 2.92 1sppB1 GLY 5 H -0.09 0.49 0.22 -0.55 8.43 8.50 1sppB1 GLY 5 HA2 0.09 -0.04 0.22 -0.51 4.01 3.77 1sppB1 GLY 5 HA3 0.16 0.19 0.34 -0.51 4.01 4.18 1sppB1 PRO 6 HA 0.06 0.02 0.43 -0.51 4.44 4.44 1sppB1 PRO 6 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 1sppB1 PRO 6 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1sppB1 PRO 6 HG2 -0.01 0.02 -0.10 -0.04 2.03 1.90 1sppB1 PRO 6 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1sppB1 PRO 6 HD2 0.02 -0.00 -0.16 -0.04 3.68 3.49 1sppB1 PRO 6 HD3 0.02 0.28 0.11 -0.04 3.65 4.02 1sppB1 ASP 7 H 0.08 0.27 -0.31 -0.55 8.40 7.89 1sppB1 ASP 7 HA 0.04 0.08 0.49 -0.75 4.63 4.49 1sppB1 ASP 7 HB2 0.05 0.09 0.11 -0.04 2.71 2.92 1sppB1 ASP 7 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 1sppB1 GLU 8 H 0.20 0.42 -0.21 -0.55 8.60 8.47 1sppB1 GLU 8 HA 0.12 0.23 0.89 -0.75 4.29 4.77 1sppB1 GLU 8 HB2 0.18 0.01 -0.01 -0.04 2.09 2.23 1sppB1 GLU 8 HB3 0.44 -0.03 -0.00 -0.04 1.99 2.36 1sppB1 GLU 8 HG2 0.10 -0.06 -0.06 -0.04 2.34 2.28 1sppB1 GLU 8 HG3 0.13 -0.01 0.01 -0.04 2.34 2.43 1sppB1 CYS 9 H 0.08 0.22 -0.23 -0.55 8.50 8.03 1sppB1 CYS 9 HA -0.35 0.08 0.48 -0.75 4.58 4.04 1sppB1 CYS 9 HB2 -0.07 0.06 0.15 -0.04 2.97 3.07 1sppB1 CYS 9 HB3 -0.20 -0.13 0.21 -0.04 2.97 2.81 1sppB1 GLY 10 H -0.21 0.50 0.45 -0.55 8.43 8.62 1sppB1 GLY 10 HA2 -0.08 -0.09 0.36 -0.51 4.01 3.69 1sppB1 GLY 10 HA3 -0.05 0.04 0.41 -0.51 4.01 3.90 1sppB1 ARG 11 H 0.04 0.45 -0.21 -0.55 8.46 8.19 1sppB1 ARG 11 HA 0.02 0.15 0.91 -0.75 4.34 4.66 1sppB1 ARG 11 HB2 0.10 0.08 0.02 -0.04 1.90 2.06 1sppB1 ARG 11 HB3 0.05 -0.06 0.08 -0.04 1.80 1.84 1sppB1 ARG 11 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.51 1sppB1 ARG 11 HG3 0.04 0.23 -0.24 -0.04 1.67 1.65 1sppB1 ARG 11 HD2 0.06 -0.04 0.02 -0.04 3.22 3.23 1sppB1 ARG 11 HD3 0.04 -0.07 0.01 -0.04 3.22 3.16 1sppB1 VAL 12 H 0.03 0.15 0.16 -0.55 8.24 8.03 1sppB1 VAL 12 HA 0.04 0.29 1.12 -0.75 4.13 4.83 1sppB1 VAL 12 HB 0.02 0.02 0.02 -0.04 2.12 2.13 1sppB1 VAL 12 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.91 1sppB1 VAL 12 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1sppB1 ILE 13 H 0.01 0.72 0.36 -0.55 8.25 8.80 1sppB1 ILE 13 HA 0.04 0.08 0.82 -0.75 4.18 4.36 1sppB1 ILE 13 HB -0.15 0.01 0.09 -0.04 1.89 1.81 1sppB1 ILE 13 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 1sppB1 ILE 13 HG13 0.04 0.03 -0.07 -0.04 1.21 1.17 1sppB1 ILE 13 HG23 0.07 0.00 -0.13 -0.04 0.93 0.83 1sppB1 ILE 13 HD13 0.10 0.01 -0.14 -0.04 0.88 0.81 1sppB1 LYS 14 H 0.06 0.13 0.15 -0.55 8.42 8.21 1sppB1 LYS 14 HA 0.06 0.43 0.99 -0.75 4.32 5.05 1sppB1 LYS 14 HB2 0.05 -0.03 0.06 -0.04 1.87 1.90 1sppB1 LYS 14 HB3 0.05 -0.02 0.12 -0.04 1.79 1.90 1sppB1 LYS 14 HG2 0.03 0.06 -0.06 -0.04 1.46 1.45 1sppB1 LYS 14 HG3 0.03 -0.02 -0.34 -0.04 1.46 1.09 1sppB1 LYS 14 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1sppB1 LYS 14 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1sppB1 LYS 14 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1sppB1 LYS 14 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1sppB1 ASP 15 H 0.16 -0.01 -0.07 -0.55 8.40 7.93 1sppB1 ASP 15 HA 0.10 0.00 0.47 -0.75 4.63 4.45 1sppB1 ASP 15 HB2 0.38 -0.05 -0.02 -0.04 2.71 2.98 1sppB1 ASP 15 HB3 0.09 0.25 0.06 -0.04 2.70 3.06 1sppB1 THR 16 H 0.07 0.11 0.23 -0.55 8.28 8.14 1sppB1 THR 16 HA 0.13 0.08 0.39 -0.75 4.39 4.23 1sppB1 THR 16 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1sppB1 THR 16 HG23 0.05 0.00 0.10 -0.04 1.22 1.34 1sppB1 SER 17 H -0.03 0.16 -0.19 -0.55 8.46 7.86 1sppB1 SER 17 HA -0.40 0.20 0.33 -0.75 4.49 3.86 1sppB1 SER 17 HB2 -0.13 0.08 0.28 -0.04 3.95 4.14 1sppB1 SER 17 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 1sppB1 GLY 18 H -0.77 0.52 0.33 -0.55 8.43 7.97 1sppB1 GLY 18 HA2 -0.21 -0.03 0.29 -0.51 4.01 3.56 1sppB1 GLY 18 HA3 -0.34 0.25 0.67 -0.51 4.01 4.08 1sppB1 SER 19 H -0.01 0.68 0.40 -0.55 8.46 8.99 1sppB1 SER 19 HA 0.11 0.34 0.97 -0.75 4.49 5.16 1sppB1 SER 19 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 1sppB1 SER 19 HB3 0.23 0.03 -0.09 -0.04 3.93 4.06 1sppB1 ILE 20 H -0.07 0.66 0.37 -0.55 8.25 8.66 1sppB1 ILE 20 HA -0.23 0.20 0.97 -0.75 4.18 4.37 1sppB1 ILE 20 HB -0.49 -0.03 0.10 -0.04 1.89 1.43 1sppB1 ILE 20 HG12 -0.37 0.02 -0.12 -0.04 1.49 0.99 1sppB1 ILE 20 HG13 -0.03 -0.03 -0.35 -0.04 1.21 0.76 1sppB1 ILE 20 HG23 -1.37 -0.00 -0.23 -0.04 0.93 -0.72 1sppB1 ILE 20 HD13 -0.63 0.00 -0.16 -0.04 0.88 0.05 1sppB1 SER 21 H -0.20 0.58 0.28 -0.55 8.46 8.58 1sppB1 SER 21 HA -0.23 0.23 1.08 -0.75 4.49 4.82 1sppB1 SER 21 HB2 -0.10 0.03 0.06 -0.04 3.95 3.90 1sppB1 SER 21 HB3 -0.11 -0.02 0.21 -0.04 3.93 3.97 1sppB1 ASN 22 H -0.46 0.74 0.37 -0.55 8.53 8.64 1sppB1 ASN 22 HD21 -0.70 -0.11 -0.09 -0.04 7.03 6.09 1sppB1 ASN 22 HD22 -0.29 0.41 -0.08 -0.04 7.74 7.73 1sppB1 ASN 22 HA -0.28 0.05 0.46 -0.75 4.76 4.23 1sppB1 ASN 22 HB2 -1.99 0.02 0.08 -0.04 2.88 0.95 1sppB1 ASN 22 HB3 -0.80 -0.14 0.17 -0.04 2.79 1.99 1sppB1 THR 23 H -0.22 -0.04 0.01 -0.55 8.28 7.49 1sppB1 THR 23 HA -0.08 0.02 0.29 -0.75 4.39 3.86 1sppB1 THR 23 HB -0.09 0.51 -0.03 -0.04 4.32 4.67 1sppB1 THR 23 HG23 -0.04 -0.19 -0.01 -0.04 1.22 0.94 1sppB1 ASP 24 H -0.04 0.15 0.09 -0.55 8.40 8.05 1sppB1 ASP 24 HA -0.02 0.33 0.65 -0.75 4.63 4.84 1sppB1 ASP 24 HB2 0.01 0.04 0.29 -0.04 2.71 3.02 1sppB1 ASP 24 HB3 0.00 -0.00 0.12 -0.04 2.70 2.78 1sppB1 ARG 25 H -0.05 0.09 -0.53 -0.55 8.46 7.42 1sppB1 ARG 25 HA -0.01 0.28 0.70 -0.75 4.34 4.56 1sppB1 ARG 25 HB2 -0.01 0.07 -0.01 -0.04 1.90 1.91 1sppB1 ARG 25 HB3 -0.02 -0.15 -0.07 -0.04 1.80 1.52 1sppB1 ARG 25 HG2 -0.01 0.07 0.18 -0.04 1.67 1.88 1sppB1 ARG 25 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 1sppB1 ARG 25 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1sppB1 ARG 25 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1sppB1 GLN 26 H -0.06 0.07 -0.25 -0.55 8.47 7.68 1sppB1 GLN 26 HE21 0.19 -0.18 -0.27 -0.04 6.97 6.67 1sppB1 GLN 26 HE22 -0.04 0.14 0.06 -0.04 7.69 7.82 1sppB1 GLN 26 HA -0.06 0.03 0.52 -0.75 4.36 4.09 1sppB1 GLN 26 HB2 -0.27 0.20 0.02 -0.04 2.15 2.06 1sppB1 GLN 26 HB3 -0.32 -0.02 -0.07 -0.04 2.02 1.57 1sppB1 GLN 26 HG2 -0.85 -0.06 -0.09 -0.04 2.40 1.36 1sppB1 GLN 26 HG3 -0.13 0.32 -0.13 -0.04 2.39 2.41 1sppB1 LYS 27 H -0.02 0.03 0.10 -0.55 8.42 7.98 1sppB1 LYS 27 HA 0.02 0.12 0.51 -0.75 4.32 4.22 1sppB1 LYS 27 HB2 -0.02 0.10 0.04 -0.04 1.87 1.95 1sppB1 LYS 27 HB3 -0.01 -0.11 0.18 -0.04 1.79 1.81 1sppB1 LYS 27 HG2 -0.01 0.00 0.09 -0.04 1.46 1.50 1sppB1 LYS 27 HG3 -0.01 -0.03 0.11 -0.04 1.46 1.50 1sppB1 LYS 27 HD2 -0.04 0.00 0.14 -0.04 1.69 1.75 1sppB1 LYS 27 HD3 -0.03 -0.01 0.10 -0.04 1.68 1.70 1sppB1 LYS 27 HE2 -0.01 0.04 0.08 -0.04 2.99 3.05 1sppB1 LYS 27 HE3 -0.01 -0.05 0.06 -0.04 2.99 2.95 1sppB1 ASN 28 H 0.02 0.12 0.13 -0.55 8.53 8.25 1sppB1 ASN 28 HD21 0.00 -0.04 -0.15 -0.04 7.03 6.81 1sppB1 ASN 28 HD22 -0.02 0.40 0.08 -0.04 7.74 8.16 1sppB1 ASN 28 HA 0.05 0.15 0.40 -0.75 4.76 4.61 1sppB1 ASN 28 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.89 1sppB1 ASN 28 HB3 -0.04 0.07 0.12 -0.04 2.79 2.90 1sppB1 LEU 29 H -0.01 0.11 -0.20 -0.55 8.37 7.73 1sppB1 LEU 29 HA -0.11 0.33 0.78 -0.75 4.35 4.59 1sppB1 LEU 29 HB2 -0.09 0.05 -0.03 -0.04 1.64 1.54 1sppB1 LEU 29 HB3 -0.07 -0.06 0.04 -0.04 1.64 1.51 1sppB1 LEU 29 HG -0.11 -0.04 -0.32 -0.04 1.64 1.12 1sppB1 LEU 29 HD13 -0.12 0.04 -0.01 -0.04 0.93 0.80 1sppB1 LEU 29 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.69 1sppB1 CYS 30 H -0.13 0.71 0.24 -0.55 8.50 8.77 1sppB1 CYS 30 HA -0.29 0.05 0.62 -0.75 4.58 4.21 1sppB1 CYS 30 HB2 -0.15 0.04 -0.18 -0.04 2.97 2.64 1sppB1 CYS 30 HB3 -0.38 -0.02 0.02 -0.04 2.97 2.55 1sppB1 THR 31 H -0.46 0.11 0.26 -0.55 8.28 7.65 1sppB1 THR 31 HA -0.37 0.34 1.10 -0.75 4.39 4.71 1sppB1 THR 31 HB -0.18 -0.06 0.09 -0.04 4.32 4.13 1sppB1 THR 31 HG23 -0.07 0.01 -0.20 -0.04 1.22 0.91 1sppB1 TRP 32 H 0.06 0.66 0.35 -0.55 7.97 8.49 1sppB1 TRP 32 HE1 -0.03 0.34 -0.10 -0.04 10.20 10.37 1sppB1 TRP 32 HA -0.02 0.30 0.92 -0.75 4.62 5.07 1sppB1 TRP 32 HB2 -0.02 -0.06 0.05 -0.04 3.23 3.16 1sppB1 TRP 32 HB3 -0.06 0.03 -0.04 -0.04 3.23 3.13 1sppB1 TRP 32 HD1 -0.02 0.17 -0.17 -0.04 7.22 7.16 1sppB1 TRP 32 HE3 0.06 -0.00 -0.14 -0.04 7.59 7.47 1sppB1 TRP 32 HZ2 -0.12 -0.06 -0.17 -0.04 7.44 7.06 1sppB1 TRP 32 HZ3 0.20 -0.02 -0.23 -0.04 7.13 7.04 1sppB1 TRP 32 HH2 -0.15 0.01 -0.15 -0.04 7.19 6.86 1sppB1 THR 33 H 0.12 0.57 0.26 -0.55 8.28 8.68 1sppB1 THR 33 HA 0.06 0.25 1.07 -0.75 4.39 5.02 1sppB1 THR 33 HB 0.02 -0.06 -0.03 -0.04 4.32 4.20 1sppB1 THR 33 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1sppB1 ILE 34 H -0.00 0.83 0.35 -0.55 8.25 8.87 1sppB1 ILE 34 HA -0.10 0.19 0.94 -0.75 4.18 4.46 1sppB1 ILE 34 HB -0.10 -0.05 0.09 -0.04 1.89 1.79 1sppB1 ILE 34 HG12 -0.63 0.00 -0.15 -0.04 1.49 0.68 1sppB1 ILE 34 HG13 -0.16 -0.06 -0.22 -0.04 1.21 0.72 1sppB1 ILE 34 HG23 -0.21 0.01 -0.27 -0.04 0.93 0.41 1sppB1 ILE 34 HD13 -0.38 -0.01 -0.19 -0.04 0.88 0.27 1sppB1 LEU 35 H -0.01 0.80 0.27 -0.55 8.37 8.89 1sppB1 LEU 35 HA 0.02 0.16 0.96 -0.75 4.35 4.74 1sppB1 LEU 35 HB2 0.02 -0.06 -0.09 -0.04 1.64 1.47 1sppB1 LEU 35 HB3 0.03 -0.01 -0.00 -0.04 1.64 1.61 1sppB1 LEU 35 HG 0.01 -0.07 -0.09 -0.04 1.64 1.45 1sppB1 LEU 35 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1sppB1 LEU 35 HD23 0.02 0.04 -0.05 -0.04 0.89 0.86 1sppB1 MET 36 H 0.04 0.69 0.24 -0.55 8.47 8.89 1sppB1 MET 36 HA 0.07 0.18 0.79 -0.75 4.52 4.80 1sppB1 MET 36 HB2 0.05 0.09 -0.11 -0.04 2.15 2.14 1sppB1 MET 36 HB3 0.07 -0.11 0.01 -0.04 2.03 1.96 1sppB1 MET 36 HG2 0.07 -0.05 -0.50 -0.04 2.63 2.11 1sppB1 MET 36 HG3 0.08 -0.02 -0.35 -0.04 2.56 2.24 1sppB1 MET 36 HE3 0.31 0.02 -0.34 -0.04 2.10 2.05 1sppB1 LYS 37 H 0.05 0.09 0.11 -0.55 8.42 8.12 1sppB1 LYS 37 HA 0.03 0.11 0.46 -0.75 4.32 4.17 1sppB1 LYS 37 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 1sppB1 LYS 37 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1sppB1 LYS 37 HG2 0.03 0.03 0.07 -0.04 1.46 1.55 1sppB1 LYS 37 HG3 0.04 0.02 0.08 -0.04 1.46 1.56 1sppB1 LYS 37 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1sppB1 LYS 37 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1sppB1 LYS 37 HE2 0.04 0.02 0.05 -0.04 2.99 3.06 1sppB1 LYS 37 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1sppB1 PRO 38 HA 0.03 0.09 0.40 -0.51 4.44 4.45 1sppB1 PRO 38 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 1sppB1 PRO 38 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 1sppB1 PRO 38 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1sppB1 PRO 38 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1sppB1 PRO 38 HD2 0.02 0.05 0.25 -0.04 3.68 3.97 1sppB1 PRO 38 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 1sppB1 ASP 39 H 0.03 0.01 -0.56 -0.55 8.40 7.32 1sppB1 ASP 39 HA 0.03 0.15 0.62 -0.75 4.63 4.67 1sppB1 ASP 39 HB2 0.03 0.04 0.11 -0.04 2.71 2.84 1sppB1 ASP 39 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1sppB1 GLN 40 H 0.04 0.48 -0.28 -0.55 8.47 8.16 1sppB1 GLN 40 HE21 0.07 0.00 -0.01 -0.04 6.97 7.00 1sppB1 GLN 40 HE22 0.07 0.03 -0.17 -0.04 7.69 7.57 1sppB1 GLN 40 HA 0.05 0.29 0.98 -0.75 4.36 4.93 1sppB1 GLN 40 HB2 0.05 0.04 -0.04 -0.04 2.15 2.16 1sppB1 GLN 40 HB3 0.07 0.01 -0.06 -0.04 2.02 1.99 1sppB1 GLN 40 HG2 0.05 0.05 -0.27 -0.04 2.40 2.19 1sppB1 GLN 40 HG3 0.04 -0.14 -0.27 -0.04 2.39 1.98 1sppB1 LYS 41 H 0.05 0.49 0.23 -0.55 8.42 8.64 1sppB1 LYS 41 HA 0.05 0.34 0.53 -0.75 4.32 4.48 1sppB1 LYS 41 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1sppB1 LYS 41 HB3 0.04 0.09 0.01 -0.04 1.79 1.89 1sppB1 LYS 41 HG2 0.04 0.05 -0.36 -0.04 1.46 1.14 1sppB1 LYS 41 HG3 0.04 -0.03 -0.34 -0.04 1.46 1.08 1sppB1 LYS 41 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.58 1sppB1 LYS 41 HD3 0.04 -0.07 -0.04 -0.04 1.68 1.57 1sppB1 LYS 41 HE2 0.05 0.43 0.10 -0.04 2.99 3.53 1sppB1 LYS 41 HE3 0.04 0.14 -0.00 -0.04 2.99 3.13 1sppB1 VAL 42 H 0.05 0.21 0.11 -0.55 8.24 8.05 1sppB1 VAL 42 HA 0.03 0.23 0.96 -0.75 4.13 4.60 1sppB1 VAL 42 HB 0.05 -0.08 -0.04 -0.04 2.12 2.01 1sppB1 VAL 42 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 1sppB1 VAL 42 HG23 0.04 0.02 -0.34 -0.04 0.95 0.63 1sppB1 ARG 43 H -0.16 0.69 0.36 -0.55 8.46 8.79 1sppB1 ARG 43 HA -0.09 0.29 1.09 -0.75 4.34 4.88 1sppB1 ARG 43 HB2 -1.12 -0.01 0.08 -0.04 1.90 0.81 1sppB1 ARG 43 HB3 -0.34 -0.00 0.02 -0.04 1.80 1.43 1sppB1 ARG 43 HG2 -0.10 0.05 -0.10 -0.04 1.67 1.47 1sppB1 ARG 43 HG3 -0.19 -0.00 -0.17 -0.04 1.67 1.27 1sppB1 ARG 43 HD2 0.07 -0.02 -0.09 -0.04 3.22 3.14 1sppB1 ARG 43 HD3 -0.11 -0.02 -0.09 -0.04 3.22 2.96 1sppB1 MET 44 H 0.01 0.63 0.34 -0.55 8.47 8.90 1sppB1 MET 44 HA 0.11 0.33 1.01 -0.75 4.52 5.22 1sppB1 MET 44 HB2 0.10 -0.03 -0.24 -0.04 2.15 1.94 1sppB1 MET 44 HB3 0.17 -0.06 -0.03 -0.04 2.03 2.07 1sppB1 MET 44 HG2 0.16 0.15 0.07 -0.04 2.63 2.96 1sppB1 MET 44 HG3 0.11 -0.05 -0.14 -0.04 2.56 2.44 1sppB1 MET 44 HE3 -0.03 -0.01 -0.20 -0.04 2.10 1.81 1sppB1 ALA 45 H 0.17 0.60 0.32 -0.55 8.40 8.95 1sppB1 ALA 45 HA 0.06 0.43 0.87 -0.75 4.34 4.95 1sppB1 ALA 45 HB3 0.13 -0.02 -0.11 -0.04 1.41 1.37 1sppB1 ILE 46 H 0.05 0.72 0.18 -0.55 8.25 8.65 1sppB1 ILE 46 HA 0.02 0.31 0.95 -0.75 4.18 4.70 1sppB1 ILE 46 HB 0.02 -0.08 0.04 -0.04 1.89 1.83 1sppB1 ILE 46 HG12 0.10 0.10 -0.04 -0.04 1.49 1.61 1sppB1 ILE 46 HG13 0.13 -0.03 -0.31 -0.04 1.21 0.96 1sppB1 ILE 46 HG23 0.00 0.05 -0.12 -0.04 0.93 0.82 1sppB1 ILE 46 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 1sppB1 PRO 47 HA 0.12 0.01 0.63 -0.51 4.44 4.69 1sppB1 PRO 47 HB2 0.15 0.05 0.01 -0.04 2.28 2.45 1sppB1 PRO 47 HB3 0.23 0.04 0.09 -0.04 2.02 2.34 1sppB1 PRO 47 HG2 0.06 -0.01 0.14 -0.04 2.03 2.18 1sppB1 PRO 47 HG3 0.08 0.05 0.04 -0.04 2.03 2.15 1sppB1 PRO 47 HD2 -0.11 0.32 0.20 -0.04 3.68 4.05 1sppB1 PRO 47 HD3 0.07 0.14 -0.05 -0.04 3.65 3.76 1sppB1 TYR 48 H 0.13 0.17 -0.11 -0.55 8.29 7.93 1sppB1 TYR 48 HA 0.01 0.24 0.82 -0.75 4.56 4.88 1sppB1 TYR 48 HB2 0.03 0.06 -0.18 -0.04 3.06 2.93 1sppB1 TYR 48 HB3 0.04 -0.06 0.04 -0.04 2.98 2.96 1sppB1 TYR 48 HD2 0.03 0.00 -0.00 -0.04 7.15 7.13 1sppB1 TYR 48 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1sppB1 LEU 49 H -0.35 0.87 0.27 -0.55 8.37 8.62 1sppB1 LEU 49 HA -0.21 0.18 0.95 -0.75 4.35 4.51 1sppB1 LEU 49 HB2 -0.18 -0.01 -0.26 -0.04 1.64 1.15 1sppB1 LEU 49 HB3 -0.18 -0.06 -0.14 -0.04 1.64 1.22 1sppB1 LEU 49 HG -0.20 0.08 -0.47 -0.04 1.64 1.01 1sppB1 LEU 49 HD13 -0.59 0.02 -0.16 -0.04 0.93 0.16 1sppB1 LEU 49 HD23 -0.15 -0.00 -0.39 -0.04 0.89 0.31 1sppB1 ASN 50 H -0.18 0.25 -0.02 -0.55 8.53 8.03 1sppB1 ASN 50 HD21 0.06 -0.01 -0.00 -0.04 7.03 7.04 1sppB1 ASN 50 HD22 0.12 -0.02 0.03 -0.04 7.74 7.83 1sppB1 ASN 50 HA -0.17 0.12 0.80 -0.75 4.76 4.76 1sppB1 ASN 50 HB2 -0.45 0.00 -0.09 -0.04 2.88 2.30 1sppB1 ASN 50 HB3 -0.06 0.01 0.16 -0.04 2.79 2.86 1sppB1 LEU 51 H -0.06 0.83 0.26 -0.55 8.37 8.85 1sppB1 LEU 51 HA 0.06 0.11 0.79 -0.75 4.35 4.56 1sppB1 LEU 51 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 1sppB1 LEU 51 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.58 1sppB1 LEU 51 HG -0.11 -0.04 -0.13 -0.04 1.64 1.33 1sppB1 LEU 51 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 1sppB1 LEU 51 HD23 0.14 0.00 -0.14 -0.04 0.89 0.85 1sppB1 ALA 52 H 0.07 0.14 0.10 -0.55 8.40 8.16 1sppB1 ALA 52 HA 0.03 0.10 0.56 -0.75 4.34 4.28 1sppB1 ALA 52 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 1sppB1 CYS 53 H 0.02 0.37 0.25 -0.55 8.50 8.60 1sppB1 CYS 53 HA 0.03 0.15 0.45 -0.75 4.58 4.45 1sppB1 CYS 53 HB2 0.01 0.06 0.17 -0.04 2.97 3.16 1sppB1 CYS 53 HB3 0.01 0.01 -0.01 -0.04 2.97 2.93 1sppB1 GLY 54 H 0.03 0.22 0.14 -0.55 8.43 8.27 1sppB1 GLY 54 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1sppB1 GLY 54 HA3 0.02 0.16 0.71 -0.51 4.01 4.38 1sppB1 LYS 55 H 0.03 0.36 -0.48 -0.55 8.42 7.77 1sppB1 LYS 55 HA 0.01 0.19 0.98 -0.75 4.32 4.75 1sppB1 GLU 56 H 0.03 0.45 0.24 -0.55 8.60 8.77 1sppB1 GLU 56 HA -0.17 0.38 1.17 -0.75 4.29 4.93 1sppB1 GLU 56 HB2 0.06 -0.14 -0.06 -0.04 2.09 1.91 1sppB1 GLU 56 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1sppB1 GLU 56 HG2 0.08 0.11 -0.05 -0.04 2.34 2.43 1sppB1 GLU 56 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.26 1sppB1 TYR 57 H -0.33 0.50 0.35 -0.55 8.29 8.26 1sppB1 TYR 57 HA -0.05 0.19 0.59 -0.75 4.56 4.54 1sppB1 TYR 57 HB2 -0.05 -0.03 0.09 -0.04 3.06 3.03 1sppB1 TYR 57 HB3 -0.05 0.08 -0.24 -0.04 2.98 2.73 1sppB1 TYR 57 HD2 -0.05 0.03 -0.43 -0.04 7.15 6.66 1sppB1 TYR 57 HE2 -0.03 -0.01 -0.16 -0.04 6.85 6.61 1sppB1 VAL 58 H 0.14 0.58 0.42 -0.55 8.24 8.83 1sppB1 VAL 58 HA 0.11 0.33 0.99 -0.75 4.13 4.81 1sppB1 VAL 58 HB -0.03 -0.05 0.03 -0.04 2.12 2.04 1sppB1 VAL 58 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.87 1sppB1 VAL 58 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.65 1sppB1 GLU 59 H 0.13 0.55 0.32 -0.55 8.60 9.06 1sppB1 GLU 59 HA -0.07 0.35 0.86 -0.75 4.29 4.69 1sppB1 GLU 59 HB2 0.16 -0.02 -0.15 -0.04 2.09 2.03 1sppB1 GLU 59 HB3 0.10 -0.01 0.01 -0.04 1.99 2.05 1sppB1 GLU 59 HG2 -0.87 0.05 -0.23 -0.04 2.34 1.25 1sppB1 GLU 59 HG3 -0.27 0.02 -0.35 -0.04 2.34 1.69 1sppB1 VAL 60 H -0.28 0.32 0.16 -0.55 8.24 7.89 1sppB1 VAL 60 HA -0.06 0.31 1.13 -0.75 4.13 4.76 1sppB1 VAL 60 HB -0.66 -0.03 0.04 -0.04 2.12 1.43 1sppB1 VAL 60 HG13 -0.23 0.02 -0.15 -0.04 0.97 0.56 1sppB1 VAL 60 HG23 -0.46 -0.01 -0.24 -0.04 0.95 0.20 1sppB1 PHE 61 H 0.16 0.86 0.33 -0.55 8.34 9.14 1sppB1 PHE 61 HA -0.17 0.19 0.87 -0.75 4.62 4.77 1sppB1 PHE 61 HB2 -0.03 -0.10 -0.19 -0.04 3.15 2.79 1sppB1 PHE 61 HB3 -0.07 0.16 -0.36 -0.04 3.06 2.75 1sppB1 PHE 61 HD2 -0.03 0.20 -0.30 -0.04 7.28 7.11 1sppB1 PHE 61 HE2 -0.01 -0.02 -0.14 -0.04 7.38 7.17 1sppB1 PHE 61 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 1sppB1 ASP 62 H -0.24 0.95 0.09 -0.55 8.40 8.66 1sppB1 ASP 62 HA 0.07 0.04 0.72 -0.75 4.63 4.71 1sppB1 ASP 62 HB2 -0.59 0.04 0.11 -0.04 2.71 2.23 1sppB1 ASP 62 HB3 -0.21 0.04 0.27 -0.04 2.70 2.76 1sppB1 GLY 63 H 0.07 0.32 0.20 -0.55 8.43 8.48 1sppB1 GLY 63 HA2 0.03 0.02 0.16 -0.51 4.01 3.71 1sppB1 GLY 63 HA3 0.02 0.12 0.85 -0.51 4.01 4.49 1sppB1 LEU 64 H -0.01 0.11 0.04 -0.55 8.37 7.96 1sppB1 LEU 64 HA -0.03 0.19 0.49 -0.75 4.35 4.24 1sppB1 LEU 64 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 1sppB1 LEU 64 HB3 -0.07 -0.10 0.10 -0.04 1.64 1.53 1sppB1 LEU 64 HG -0.03 0.04 -0.02 -0.04 1.64 1.59 1sppB1 LEU 64 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 1sppB1 LEU 64 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.81 1sppB1 LEU 65 H -0.16 0.17 0.04 -0.55 8.37 7.88 1sppB1 LEU 65 HA -0.86 0.13 0.24 -0.75 4.35 3.10 1sppB1 LEU 65 HB2 -0.23 -0.04 0.03 -0.04 1.64 1.37 1sppB1 LEU 65 HB3 -0.37 0.06 -0.11 -0.04 1.64 1.18 1sppB1 LEU 65 HG -0.26 -0.02 -0.08 -0.04 1.64 1.24 1sppB1 LEU 65 HD13 -0.16 0.01 -0.07 -0.04 0.93 0.66 1sppB1 LEU 65 HD23 -0.76 0.02 -0.08 -0.04 0.89 0.02 1sppB1 SER 66 H -0.14 -0.05 -0.52 -0.55 8.46 7.20 1sppB1 SER 66 HA -0.10 0.19 0.69 -0.75 4.49 4.51 1sppB1 SER 66 HB2 -0.05 0.03 0.05 -0.04 3.95 3.95 1sppB1 SER 66 HB3 -0.07 -0.00 -0.01 -0.04 3.93 3.80 1sppB1 GLY 67 H -0.06 0.41 -0.49 -0.55 8.43 7.74 1sppB1 GLY 67 HA2 -0.00 0.05 0.48 -0.51 4.01 4.02 1sppB1 GLY 67 HA3 0.02 0.13 0.13 -0.51 4.01 3.78 1sppB1 PRO 68 HA -0.02 0.01 0.41 -0.51 4.44 4.33 1sppB1 PRO 68 HB2 -0.18 -0.02 0.08 -0.04 2.28 2.12 1sppB1 PRO 68 HB3 -0.08 0.05 0.10 -0.04 2.02 2.04 1sppB1 PRO 68 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 1sppB1 PRO 68 HG3 -0.03 0.04 0.12 -0.04 2.03 2.12 1sppB1 PRO 68 HD2 -0.05 0.28 0.32 -0.04 3.68 4.18 1sppB1 PRO 68 HD3 -0.02 0.06 0.28 -0.04 3.65 3.94 1sppB1 SER 69 H -0.06 0.10 0.21 -0.55 8.46 8.16 1sppB1 SER 69 HA -0.47 0.21 0.83 -0.75 4.49 4.31 1sppB1 SER 69 HB2 -0.23 0.10 0.06 -0.04 3.95 3.84 1sppB1 SER 69 HB3 -0.12 -0.01 0.15 -0.04 3.93 3.91 1sppB1 TYR 70 H -0.31 0.85 0.39 -0.55 8.29 8.67 1sppB1 TYR 70 HA -0.03 0.10 0.64 -0.75 4.56 4.52 1sppB1 TYR 70 HB2 -0.34 0.00 0.09 -0.04 3.06 2.77 1sppB1 TYR 70 HB3 0.17 -0.00 0.10 -0.04 2.98 3.21 1sppB1 TYR 70 HD2 -0.16 -0.03 -0.15 -0.04 7.15 6.77 1sppB1 TYR 70 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 1sppB1 GLY 71 H -0.18 -0.03 -0.15 -0.55 8.43 7.52 1sppB1 GLY 71 HA2 -0.10 -0.03 0.29 -0.51 4.01 3.66 1sppB1 GLY 71 HA3 -0.01 0.26 0.78 -0.51 4.01 4.52 1sppB1 LYS 72 H -0.12 0.11 0.17 -0.55 8.42 8.03 1sppB1 LYS 72 HA -0.05 0.24 0.81 -0.75 4.32 4.56 1sppB1 LYS 72 HB2 -0.25 -0.03 0.09 -0.04 1.87 1.65 1sppB1 LYS 72 HB3 -0.43 0.03 -0.01 -0.04 1.79 1.34 1sppB1 LYS 72 HG2 -0.35 0.02 -0.07 -0.04 1.46 1.03 1sppB1 LYS 72 HG3 -0.25 -0.07 0.03 -0.04 1.46 1.13 1sppB1 LYS 72 HD2 -0.44 -0.01 -0.02 -0.04 1.69 1.18 1sppB1 LYS 72 HD3 -1.49 0.03 -0.07 -0.04 1.68 0.10 1sppB1 LYS 72 HE2 -0.34 0.01 -0.06 -0.04 2.99 2.57 1sppB1 LYS 72 HE3 -0.36 0.01 -0.08 -0.04 2.99 2.52 1sppB1 LEU 73 H 0.05 0.70 0.48 -0.55 8.37 9.05 1sppB1 LEU 73 HA -0.01 0.20 1.05 -0.75 4.35 4.84 1sppB1 LEU 73 HB2 0.01 -0.04 -0.08 -0.04 1.64 1.49 1sppB1 LEU 73 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 1sppB1 LEU 73 HG 0.06 0.09 -0.35 -0.04 1.64 1.40 1sppB1 LEU 73 HD13 0.10 0.02 -0.14 -0.04 0.93 0.86 1sppB1 LEU 73 HD23 0.11 0.00 -0.10 -0.04 0.89 0.87 1sppB1 CYS 74 H -0.02 0.08 0.26 -0.55 8.50 8.27 1sppB1 CYS 74 HA -0.02 0.15 0.78 -0.75 4.58 4.74 1sppB1 CYS 74 HB2 0.01 0.00 0.04 -0.04 2.97 2.99 1sppB1 CYS 74 HB3 0.03 0.07 -0.14 -0.04 2.97 2.89 1sppB1 ALA 75 H -0.05 0.05 0.25 -0.55 8.40 8.10 1sppB1 ALA 75 HA -0.14 0.25 0.52 -0.75 4.34 4.22 1sppB1 ALA 75 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1sppB1 GLY 76 H -0.19 0.70 0.41 -0.55 8.43 8.80 1sppB1 GLY 76 HA2 -0.04 0.04 0.35 -0.51 4.01 3.85 1sppB1 GLY 76 HA3 -0.06 0.14 0.67 -0.51 4.01 4.25 1sppB1 ALA 77 H -0.01 0.31 0.18 -0.55 8.40 8.34 1sppB1 ALA 77 HA 0.10 0.23 0.79 -0.75 4.34 4.71 1sppB1 ALA 77 HB3 0.11 0.01 0.07 -0.04 1.41 1.56 1sppB1 ALA 78 H 0.07 0.42 0.25 -0.55 8.40 8.59 1sppB1 ALA 78 HA 0.04 0.00 0.30 -0.75 4.34 3.93 1sppB1 ALA 78 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1sppB1 ILE 79 H -0.01 0.39 -0.11 -0.55 8.25 7.97 1sppB1 ILE 79 HA -0.18 0.12 0.57 -0.75 4.18 3.93 1sppB1 ILE 79 HB -0.02 -0.10 0.06 -0.04 1.89 1.78 1sppB1 ILE 79 HG12 -0.07 0.07 -0.10 -0.04 1.49 1.35 1sppB1 ILE 79 HG13 -0.04 -0.07 -0.35 -0.04 1.21 0.70 1sppB1 ILE 79 HG23 -0.23 0.02 -0.16 -0.04 0.93 0.52 1sppB1 ILE 79 HD13 -0.04 -0.01 -0.25 -0.04 0.88 0.54 1sppB1 VAL 80 H -0.39 0.22 0.24 -0.55 8.24 7.77 1sppB1 VAL 80 HA -0.15 0.33 1.10 -0.75 4.13 4.66 1sppB1 VAL 80 HB -0.17 -0.02 0.07 -0.04 2.12 1.96 1sppB1 VAL 80 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.77 1sppB1 VAL 80 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 1sppB1 PHE 81 H -0.04 0.65 0.35 -0.55 8.34 8.75 1sppB1 PHE 81 HA -0.28 0.14 0.75 -0.75 4.62 4.48 1sppB1 PHE 81 HB2 -0.16 -0.05 -0.06 -0.04 3.15 2.84 1sppB1 PHE 81 HB3 -0.51 0.01 -0.09 -0.04 3.06 2.43 1sppB1 PHE 81 HD2 -0.57 -0.00 -0.17 -0.04 7.28 6.50 1sppB1 PHE 81 HE2 -0.11 0.01 -0.15 -0.04 7.38 7.09 1sppB1 PHE 81 HZ -0.07 0.01 -0.15 -0.04 7.32 7.08 1sppB1 LEU 82 H -0.03 0.25 0.14 -0.55 8.37 8.18 1sppB1 LEU 82 HA 0.02 0.31 0.99 -0.75 4.35 4.92 1sppB1 LEU 82 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.52 1sppB1 LEU 82 HB3 0.03 -0.05 0.11 -0.04 1.64 1.69 1sppB1 LEU 82 HG 0.06 0.26 -0.17 -0.04 1.64 1.74 1sppB1 LEU 82 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1sppB1 LEU 82 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 1sppB1 SER 83 H 0.08 0.44 0.25 -0.55 8.46 8.68 1sppB1 SER 83 HA 0.25 0.06 0.68 -0.75 4.49 4.72 1sppB1 SER 83 HB2 0.10 -0.09 0.25 -0.04 3.95 4.16 1sppB1 SER 83 HB3 0.12 0.01 0.15 -0.04 3.93 4.17 1sppB1 THR 84 H 0.09 0.06 0.23 -0.55 8.28 8.11 1sppB1 THR 84 HA 0.06 0.21 0.78 -0.75 4.39 4.69 1sppB1 THR 84 HB 0.04 0.01 0.11 -0.04 4.32 4.43 1sppB1 THR 84 HG23 0.06 0.01 0.02 -0.04 1.22 1.27 1sppB1 ALA 85 H 0.05 -0.04 0.07 -0.55 8.40 7.93 1sppB1 ALA 85 HA 0.03 0.32 0.82 -0.75 4.34 4.75 1sppB1 ALA 85 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1sppB1 ASN 86 H 0.03 0.12 0.13 -0.55 8.53 8.27 1sppB1 ASN 86 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.85 1sppB1 ASN 86 HD22 0.03 0.61 -0.17 -0.04 7.74 8.17 1sppB1 ASN 86 HA 0.04 0.19 0.42 -0.75 4.76 4.65 1sppB1 ASN 86 HB2 0.04 -0.05 -0.13 -0.04 2.88 2.70 1sppB1 ASN 86 HB3 0.03 0.17 0.00 -0.04 2.79 2.96 1sppB1 THR 87 H 0.04 0.10 -0.52 -0.55 8.28 7.34 1sppB1 THR 87 HA 0.03 0.44 1.00 -0.75 4.39 5.10 1sppB1 THR 87 HB 0.02 0.01 -0.22 -0.04 4.32 4.08 1sppB1 THR 87 HG23 0.02 -0.06 -0.09 -0.04 1.22 1.06 1sppB1 MET 88 H 0.02 0.58 0.30 -0.55 8.47 8.83 1sppB1 MET 88 HA 0.08 0.02 0.86 -0.75 4.52 4.73 1sppB1 MET 88 HB2 0.07 -0.01 -0.12 -0.04 2.15 2.05 1sppB1 MET 88 HB3 0.03 -0.04 0.00 -0.04 2.03 1.97 1sppB1 MET 88 HG2 0.07 0.02 -0.24 -0.04 2.63 2.44 1sppB1 MET 88 HG3 0.14 0.08 0.07 -0.04 2.56 2.81 1sppB1 MET 88 HE3 0.11 -0.01 -0.30 -0.04 2.10 1.87 1sppB1 THR 89 H 0.13 0.57 0.34 -0.55 8.28 8.77 1sppB1 THR 89 HA 0.11 0.27 1.32 -0.75 4.39 5.33 1sppB1 THR 89 HB 0.15 -0.01 -0.12 -0.04 4.32 4.29 1sppB1 THR 89 HG23 0.03 -0.00 -0.20 -0.04 1.22 1.01 1sppB1 ILE 90 H 0.21 0.70 0.39 -0.55 8.25 9.01 1sppB1 ILE 90 HA 0.19 0.25 1.00 -0.75 4.18 4.86 1sppB1 ILE 90 HB 0.55 -0.03 0.08 -0.04 1.89 2.45 1sppB1 ILE 90 HG12 0.10 0.01 -0.18 -0.04 1.49 1.38 1sppB1 ILE 90 HG13 0.12 -0.08 -0.55 -0.04 1.21 0.65 1sppB1 ILE 90 HG23 0.41 -0.01 -0.20 -0.04 0.93 1.09 1sppB1 ILE 90 HD13 0.08 0.00 -0.18 -0.04 0.88 0.74 1sppB1 LYS 91 H 0.20 0.69 0.33 -0.55 8.42 9.09 1sppB1 LYS 91 HA -0.04 0.24 1.23 -0.75 4.32 5.00 1sppB1 LYS 91 HB2 0.17 -0.03 -0.13 -0.04 1.87 1.83 1sppB1 LYS 91 HB3 0.33 -0.01 0.09 -0.04 1.79 2.16 1sppB1 LYS 91 HG2 -0.02 0.01 -0.46 -0.04 1.46 0.95 1sppB1 LYS 91 HG3 -0.04 0.02 -0.10 -0.04 1.46 1.29 1sppB1 LYS 91 HD2 0.09 -0.01 -0.11 -0.04 1.69 1.61 1sppB1 LYS 91 HD3 0.32 -0.03 -0.12 -0.04 1.68 1.81 1sppB1 LYS 91 HE2 0.03 0.00 -0.17 -0.04 2.99 2.80 1sppB1 LYS 91 HE3 -0.02 0.00 -0.12 -0.04 2.99 2.81 1sppB1 TYR 92 H -0.13 0.78 0.36 -0.55 8.29 8.75 1sppB1 TYR 92 HA -0.01 0.21 1.05 -0.75 4.56 5.06 1sppB1 TYR 92 HB2 0.26 -0.05 0.00 -0.04 3.06 3.23 1sppB1 TYR 92 HB3 -0.21 -0.03 0.11 -0.04 2.98 2.81 1sppB1 TYR 92 HD2 0.12 -0.08 -0.22 -0.04 7.15 6.93 1sppB1 TYR 92 HE2 0.07 0.17 -0.15 -0.04 6.85 6.90 1sppB1 ASN 93 H -0.83 0.56 0.30 -0.55 8.53 8.01 1sppB1 ASN 93 HD21 -0.13 -0.08 -0.03 -0.04 7.03 6.74 1sppB1 ASN 93 HD22 -0.23 0.41 0.40 -0.04 7.74 8.28 1sppB1 ASN 93 HA -0.49 0.32 0.98 -0.75 4.76 4.81 1sppB1 ASN 93 HB2 -0.43 -0.06 -0.23 -0.04 2.88 2.12 1sppB1 ASN 93 HB3 -1.28 -0.04 0.00 -0.04 2.79 1.43 1sppB1 ARG 94 H -0.32 0.78 0.29 -0.55 8.46 8.66 1sppB1 ARG 94 HA -0.26 0.26 1.12 -0.75 4.34 4.71 1sppB1 ARG 94 HB2 -0.16 -0.08 -0.17 -0.04 1.90 1.46 1sppB1 ARG 94 HB3 -0.03 -0.06 0.00 -0.04 1.80 1.67 1sppB1 ARG 94 HG2 -0.02 0.26 -0.39 -0.04 1.67 1.47 1sppB1 ARG 94 HG3 0.02 -0.14 -0.16 -0.04 1.67 1.36 1sppB1 ARG 94 HD2 0.04 -0.10 -0.57 -0.04 3.22 2.54 1sppB1 ARG 94 HD3 0.06 -0.03 -0.14 -0.04 3.22 3.07 1sppB1 ILE 95 H -0.07 0.86 0.30 -0.55 8.25 8.79 1sppB1 ILE 95 HA -0.03 -0.03 0.67 -0.75 4.18 4.03 1sppB1 ILE 95 HB 0.00 0.12 0.36 -0.04 1.89 2.34 1sppB1 ILE 95 HG12 0.01 -0.06 0.03 -0.04 1.49 1.42 1sppB1 ILE 95 HG13 0.01 0.00 -0.02 -0.04 1.21 1.16 1sppB1 ILE 95 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.82 1sppB1 ILE 95 HD13 0.04 0.01 0.01 -0.04 0.88 0.89 1sppB1 SER 96 H -0.02 0.13 0.16 -0.55 8.46 8.18 1sppB1 SER 96 HA -0.00 -0.04 0.42 -0.75 4.49 4.11 1sppB1 SER 96 HB2 0.00 -0.07 0.05 -0.04 3.95 3.90 1sppB1 SER 96 HB3 0.00 -0.06 -0.17 -0.04 3.93 3.66 1sppB1 GLY 97 H 0.01 0.10 0.13 -0.55 8.43 8.12 1sppB1 GLY 97 HA2 0.02 -0.05 0.33 -0.51 4.01 3.79 1sppB1 GLY 97 HA3 0.03 0.32 0.84 -0.51 4.01 4.69 1sppB1 ASN 98 H 0.03 -0.01 0.19 -0.55 8.53 8.19 1sppB1 ASN 98 HA 0.02 0.21 0.85 -0.75 4.76 5.09 1sppB1 SER 99 H 0.03 -0.14 0.18 -0.55 8.46 7.99 1sppB1 SER 99 HA 0.02 0.31 0.81 -0.75 4.49 4.87 1sppB1 SER 100 H 0.02 0.43 0.12 -0.55 8.46 8.49 1sppB1 SER 100 HA 0.13 0.18 0.76 -0.75 4.49 4.81 1sppB1 SER 100 HB2 -0.03 -0.31 -0.31 -0.04 3.95 3.26 1sppB1 SER 100 HB3 -0.08 0.36 -0.09 -0.04 3.93 4.08 1sppB1 SER 101 H 0.17 0.15 0.09 -0.55 8.46 8.33 1sppB1 SER 101 HA 0.09 0.13 0.73 -0.75 4.49 4.70 1sppB1 SER 101 HB2 0.22 -0.08 0.15 -0.04 3.95 4.20 1sppB1 SER 101 HB3 0.14 0.19 0.08 -0.04 3.93 4.30 1sppB1 PRO 102 HA -0.10 0.06 0.45 -0.51 4.44 4.34 1sppB1 PRO 102 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.19 1sppB1 PRO 102 HB3 -0.02 -0.09 -0.11 -0.04 2.02 1.77 1sppB1 PRO 102 HG2 0.09 0.05 0.04 -0.04 2.03 2.17 1sppB1 PRO 102 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1sppB1 PRO 102 HD2 0.09 0.10 0.24 -0.04 3.68 4.07 1sppB1 PRO 102 HD3 0.04 0.22 0.19 -0.04 3.65 4.05 1sppB1 PHE 103 H -0.24 0.04 0.28 -0.55 8.34 7.87 1sppB1 PHE 103 HA 0.01 0.12 0.42 -0.75 4.62 4.42 1sppB1 PHE 103 HB2 -0.00 0.04 0.13 -0.04 3.15 3.27 1sppB1 PHE 103 HB3 0.01 0.17 0.03 -0.04 3.06 3.23 1sppB1 PHE 103 HD2 0.01 0.14 -0.39 -0.04 7.28 7.00 1sppB1 PHE 103 HE2 0.14 0.02 -0.15 -0.04 7.38 7.35 1sppB1 PHE 103 HZ 0.32 0.00 -0.12 -0.04 7.32 7.48 1sppB1 LEU 104 H 0.12 0.22 0.23 -0.55 8.37 8.40 1sppB1 LEU 104 HA -0.15 0.26 1.09 -0.75 4.35 4.81 1sppB1 LEU 104 HB2 -0.13 -0.04 0.12 -0.04 1.64 1.54 1sppB1 LEU 104 HB3 -0.52 0.05 -0.08 -0.04 1.64 1.05 1sppB1 LEU 104 HG -0.08 -0.05 -0.06 -0.04 1.64 1.41 1sppB1 LEU 104 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 1sppB1 LEU 104 HD23 -0.14 0.03 -0.07 -0.04 0.89 0.67 1sppB1 ILE 105 H -0.18 0.44 0.30 -0.55 8.25 8.25 1sppB1 ILE 105 HA -0.01 0.24 0.94 -0.75 4.18 4.59 1sppB1 ILE 105 HB -0.13 -0.07 0.18 -0.04 1.89 1.83 1sppB1 ILE 105 HG12 0.17 0.04 -0.13 -0.04 1.49 1.53 1sppB1 ILE 105 HG13 0.25 -0.06 -0.42 -0.04 1.21 0.94 1sppB1 ILE 105 HG23 0.08 0.00 -0.23 -0.04 0.93 0.74 1sppB1 ILE 105 HD13 0.12 -0.01 -0.17 -0.04 0.88 0.78 1sppB1 TYR 106 H 0.06 0.73 0.39 -0.55 8.29 8.92 1sppB1 TYR 106 HA 0.04 0.23 1.09 -0.75 4.56 5.16 1sppB1 TYR 106 HB2 0.08 -0.04 0.10 -0.04 3.06 3.15 1sppB1 TYR 106 HB3 0.05 0.06 0.08 -0.04 2.98 3.13 1sppB1 TYR 106 HD2 0.02 0.06 -0.03 -0.04 7.15 7.16 1sppB1 TYR 106 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.75 1sppB1 PHE 107 H 0.00 0.54 0.35 -0.55 8.34 8.69 1sppB1 PHE 107 HA 0.01 0.33 0.80 -0.75 4.62 5.00 1sppB1 PHE 107 HB2 0.01 0.04 0.03 -0.04 3.15 3.19 1sppB1 PHE 107 HB3 0.03 -0.03 -0.31 -0.04 3.06 2.71 1sppB1 PHE 107 HD2 0.01 0.01 -0.42 -0.04 7.28 6.85 1sppB1 PHE 107 HE2 -0.01 0.23 -0.35 -0.04 7.38 7.21 1sppB1 PHE 107 HZ 0.00 -0.03 -0.26 -0.04 7.32 6.99 1sppB1 TYR 108 H 0.01 0.56 0.35 -0.55 8.29 8.66 1sppB1 TYR 108 HA 0.01 0.28 0.54 -0.75 4.56 4.63 1sppB1 TYR 108 HB2 -0.02 0.03 0.25 -0.04 3.06 3.27 1sppB1 TYR 108 HB3 -0.08 0.06 0.15 -0.04 2.98 3.07 1sppB1 TYR 108 HD2 0.00 0.13 -0.39 -0.04 7.15 6.86 1sppB1 TYR 108 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.64 1sppB1 GLY 109 H 0.23 0.43 0.32 -0.55 8.43 8.86 1sppB1 GLY 109 HA2 0.11 0.19 0.79 -0.51 4.01 4.60 1sppB1 GLY 109 HA3 0.14 -0.04 0.37 -0.51 4.01 3.97 1sppB1 SER 110 H 0.08 0.84 0.32 -0.55 8.46 9.15 1sppB1 SER 110 HA 0.19 0.12 0.83 -0.75 4.49 4.87 1sppB1 SER 110 HB2 0.09 -0.00 -0.09 -0.04 3.95 3.90 1sppB1 SER 110 HB3 0.05 0.00 0.05 -0.04 3.93 3.99 1sppB1 SER 111 H 0.08 0.20 0.03 -0.55 8.46 8.23 1sppB1 SER 111 HA 0.05 0.29 0.89 -0.75 4.49 4.96 1sppB1 PRO 112 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1sppB1 PRO 112 HB2 0.03 0.00 0.05 -0.04 2.28 2.32 1sppB1 PRO 112 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 1sppB1 PRO 112 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1sppB1 PRO 112 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 1sppB1 PRO 112 HD2 0.04 0.28 0.32 -0.04 3.68 4.27 1sppB1 PRO 112 HD3 0.04 0.21 -0.01 -0.04 3.65 3.85