============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 14.389 7.064 24.208 -99.200 -91.000 HIS 4 0.900 11.346 3.073 31.743 -99.200 -91.000 PHE 6 1.000 5.172 1.229 29.141 -99.200 -91.000 PHE 17 1.000 19.825 3.036 16.565 -99.200 -91.000 PHE 30 1.000 12.951 -16.585 27.494 -99.200 -91.000 PHE 39 1.000 11.769 -5.660 20.932 -99.200 -91.000 PHE 41 1.000 16.075 -0.375 15.969 -99.200 -91.000 HIS 51 0.900 9.438 -7.469 11.193 -99.200 -91.000 PHE 63 1.000 17.760 -10.481 12.434 -99.200 -91.000 TRP 72 1.040 6.770 -7.811 5.543 -99.200 -91.000 TRP6 72 1.020 8.047 -6.656 7.167 -99.200 -91.000 TYR 80 0.840 13.479 -18.674 20.378 -99.200 -91.000 PHE 84 1.000 16.282 -13.682 22.205 -99.200 -91.000 HIS 96 0.900 28.616 -1.377 13.248 -99.200 -91.000 PHE 100 1.000 20.048 -0.815 10.956 -99.200 -91.000 PHE 104 1.000 19.009 -11.739 18.710 -99.200 -91.000 TYR 106 0.840 23.441 -17.658 26.252 -99.200 -91.000 TYR 111 0.840 28.159 -7.994 11.705 -99.200 -91.000 TYR 112 0.840 18.192 -6.532 7.344 -99.200 -91.000 TYR 125 0.840 8.008 -5.378 23.437 -99.200 -91.000 PHE 132 1.000 12.382 -10.736 24.480 -99.200 -91.000 HIS 141 0.900 24.724 3.963 25.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ulfB1 MET 1 HA -0.16 -0.11 0.28 -0.75 4.52 3.78 1ulfB1 MET 1 HB2 -0.04 -0.01 0.11 -0.04 2.15 2.17 1ulfB1 MET 1 HB3 0.06 -0.02 0.15 -0.04 2.03 2.17 1ulfB1 MET 1 HG2 -0.14 -0.10 0.01 -0.04 2.63 2.36 1ulfB1 MET 1 HG3 -0.88 0.07 -0.22 -0.04 2.56 1.49 1ulfB1 MET 1 HE3 -0.04 -0.01 0.04 -0.04 2.10 2.05 1ulfB1 LEU 2 H -0.24 0.08 0.16 -0.55 8.37 7.82 1ulfB1 LEU 2 HA -0.14 0.27 0.99 -0.75 4.35 4.71 1ulfB1 LEU 2 HB2 -0.13 0.01 0.05 -0.04 1.64 1.52 1ulfB1 LEU 2 HB3 -0.17 -0.05 0.16 -0.04 1.64 1.53 1ulfB1 LEU 2 HG -0.37 -0.04 -0.41 -0.04 1.64 0.78 1ulfB1 LEU 2 HD13 -0.23 0.02 -0.02 -0.04 0.93 0.65 1ulfB1 LEU 2 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.67 1ulfB1 TYR 3 H -0.01 0.86 0.47 -0.55 8.29 9.06 1ulfB1 TYR 3 HA -0.10 0.17 0.93 -0.75 4.56 4.80 1ulfB1 TYR 3 HB2 -0.08 -0.01 0.01 -0.04 3.06 2.94 1ulfB1 TYR 3 HB3 -0.03 -0.05 -0.04 -0.04 2.98 2.82 1ulfB1 TYR 3 HD2 -0.03 0.08 -0.08 -0.04 7.15 7.08 1ulfB1 TYR 3 HE2 -0.00 0.10 -0.05 -0.04 6.85 6.86 1ulfB1 HIS 4 H 0.15 0.22 0.11 -0.55 8.41 8.35 1ulfB1 HIS 4 HA -0.06 0.28 0.92 -0.75 4.63 5.02 1ulfB1 HIS 4 HB2 0.09 -0.02 0.17 -0.04 3.26 3.46 1ulfB1 HIS 4 HB3 -0.26 -0.00 -0.01 -0.04 3.20 2.89 1ulfB1 HIS 4 HD2 -0.08 0.04 -0.12 -0.04 6.97 6.77 1ulfB1 HIS 4 HE1 0.00 0.00 -0.07 -0.04 7.75 7.64 1ulfB1 LEU 5 H 0.01 0.54 0.12 -0.55 8.37 8.49 1ulfB1 LEU 5 HA 0.16 0.11 0.71 -0.75 4.35 4.57 1ulfB1 LEU 5 HB2 0.03 -0.01 -0.09 -0.04 1.64 1.53 1ulfB1 LEU 5 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 1ulfB1 LEU 5 HG 0.33 -0.02 -0.31 -0.04 1.64 1.60 1ulfB1 LEU 5 HD13 0.13 -0.00 -0.11 -0.04 0.93 0.91 1ulfB1 LEU 5 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.66 1ulfB1 PHE 6 H 0.44 0.19 0.07 -0.55 8.34 8.49 1ulfB1 PHE 6 HA 0.16 -0.01 0.65 -0.75 4.62 4.66 1ulfB1 PHE 6 HB2 0.04 -0.00 0.04 -0.04 3.15 3.19 1ulfB1 PHE 6 HB3 0.01 0.09 0.00 -0.04 3.06 3.12 1ulfB1 PHE 6 HD2 0.05 0.02 -0.03 -0.04 7.28 7.28 1ulfB1 PHE 6 HE2 0.04 0.04 -0.02 -0.04 7.38 7.40 1ulfB1 PHE 6 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.23 1ulfB1 VAL 7 H 0.05 0.06 0.15 -0.55 8.24 7.94 1ulfB1 VAL 7 HA -1.11 0.04 0.34 -0.75 4.13 2.65 1ulfB1 VAL 7 HB -0.49 0.04 0.03 -0.04 2.12 1.66 1ulfB1 VAL 7 HG13 -0.08 0.00 -0.03 -0.04 0.97 0.82 1ulfB1 VAL 7 HG23 -0.54 -0.01 -0.09 -0.04 0.95 0.27 1ulfB1 ASN 8 H -0.35 0.33 0.32 -0.55 8.53 8.28 1ulfB1 ASN 8 HA -0.10 -0.06 0.52 -0.75 4.76 4.37 1ulfB1 ASN 8 HB2 -0.08 0.21 -0.01 -0.04 2.88 2.96 1ulfB1 ASN 8 HB3 -0.06 -0.04 0.26 -0.04 2.79 2.91 1ulfB1 ASN 8 HD21 -0.11 0.18 0.09 -0.04 7.03 7.15 1ulfB1 ASN 8 HD22 -0.09 0.01 -0.06 -0.04 7.74 7.56 1ulfB1 ASN 9 H -0.01 0.37 -0.10 -0.55 8.53 8.25 1ulfB1 ASN 9 HA 0.02 0.12 0.79 -0.75 4.76 4.93 1ulfB1 ASN 9 HB2 0.16 0.12 -0.09 -0.04 2.88 3.02 1ulfB1 ASN 9 HB3 0.10 -0.10 0.18 -0.04 2.79 2.93 1ulfB1 ASN 9 HD21 -0.02 -0.07 -0.11 -0.04 7.03 6.79 1ulfB1 ASN 9 HD22 0.06 0.22 -0.34 -0.04 7.74 7.64 1ulfB1 GLN 10 H 0.06 0.26 0.24 -0.55 8.47 8.49 1ulfB1 GLN 10 HA 0.06 0.21 0.88 -0.75 4.36 4.74 1ulfB1 GLN 10 HB2 -0.01 0.06 -0.13 -0.04 2.15 2.02 1ulfB1 GLN 10 HB3 0.02 -0.03 -0.26 -0.04 2.02 1.70 1ulfB1 GLN 10 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.27 1ulfB1 GLN 10 HG3 0.01 0.01 -0.37 -0.04 2.39 1.99 1ulfB1 GLN 10 HE21 0.00 0.01 -0.13 -0.04 6.97 6.81 1ulfB1 GLN 10 HE22 0.00 -0.00 -0.17 -0.04 7.69 7.49 1ulfB1 VAL 11 H -0.05 0.55 0.33 -0.55 8.24 8.52 1ulfB1 VAL 11 HA 0.05 0.19 1.02 -0.75 4.13 4.63 1ulfB1 VAL 11 HB -0.07 0.06 -0.06 -0.04 2.12 2.01 1ulfB1 VAL 11 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.83 1ulfB1 VAL 11 HG23 -0.27 0.02 0.04 -0.04 0.95 0.70 1ulfB1 LYS 12 H 0.04 0.19 0.14 -0.55 8.42 8.23 1ulfB1 LYS 12 HA -0.02 0.13 0.79 -0.75 4.32 4.46 1ulfB1 LYS 12 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 1ulfB1 LYS 12 HB3 0.05 -0.02 0.18 -0.04 1.79 1.95 1ulfB1 LYS 12 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.38 1ulfB1 LYS 12 HG3 0.04 0.17 -0.16 -0.04 1.46 1.48 1ulfB1 LYS 12 HD2 0.01 0.15 0.02 -0.04 1.69 1.83 1ulfB1 LYS 12 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.55 1ulfB1 LYS 12 HE2 0.03 0.08 -0.02 -0.04 2.99 3.04 1ulfB1 LYS 12 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 1ulfB1 LEU 13 H -0.06 0.53 0.29 -0.55 8.37 8.58 1ulfB1 LEU 13 HA -0.08 -0.02 0.39 -0.75 4.35 3.88 1ulfB1 LEU 13 HB2 0.02 0.05 -0.03 -0.04 1.64 1.63 1ulfB1 LEU 13 HB3 0.04 0.09 0.00 -0.04 1.64 1.73 1ulfB1 LEU 13 HG -0.19 -0.02 -0.15 -0.04 1.64 1.24 1ulfB1 LEU 13 HD13 0.01 0.00 -0.24 -0.04 0.93 0.66 1ulfB1 LEU 13 HD23 -0.57 -0.01 -0.14 -0.04 0.89 0.13 1ulfB1 GLN 14 H 0.34 0.10 0.16 -0.55 8.47 8.53 1ulfB1 GLN 14 HA 0.10 0.08 0.46 -0.75 4.36 4.25 1ulfB1 GLN 14 HB2 0.12 0.01 0.14 -0.04 2.15 2.39 1ulfB1 GLN 14 HB3 0.13 -0.01 0.11 -0.04 2.02 2.21 1ulfB1 GLN 14 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1ulfB1 GLN 14 HG3 0.05 -0.01 -0.10 -0.04 2.39 2.30 1ulfB1 GLN 14 HE21 0.03 -0.02 0.05 -0.04 6.97 6.99 1ulfB1 GLN 14 HE22 0.04 -0.01 0.06 -0.04 7.69 7.73 1ulfB1 ASN 15 H 0.13 0.14 -0.05 -0.55 8.53 8.21 1ulfB1 ASN 15 HA 0.06 0.15 0.77 -0.75 4.76 4.99 1ulfB1 ASN 15 HB2 0.08 0.04 -0.06 -0.04 2.88 2.90 1ulfB1 ASN 15 HB3 0.05 -0.01 0.06 -0.04 2.79 2.86 1ulfB1 ASN 15 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.94 1ulfB1 ASN 15 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 1ulfB1 ASP 16 H 0.06 0.07 0.07 -0.55 8.40 8.05 1ulfB1 ASP 16 HA 0.11 0.19 0.40 -0.75 4.63 4.58 1ulfB1 ASP 16 HB2 0.06 -0.03 0.03 -0.04 2.71 2.72 1ulfB1 ASP 16 HB3 0.09 -0.01 -0.18 -0.04 2.70 2.56 1ulfB1 PHE 17 H 0.27 0.71 0.28 -0.55 8.34 9.06 1ulfB1 PHE 17 HA 0.09 0.12 0.61 -0.75 4.62 4.69 1ulfB1 PHE 17 HB2 0.14 0.06 0.07 -0.04 3.15 3.37 1ulfB1 PHE 17 HB3 0.22 -0.19 0.24 -0.04 3.06 3.29 1ulfB1 PHE 17 HD2 0.21 -0.02 -0.12 -0.04 7.28 7.31 1ulfB1 PHE 17 HE2 0.12 -0.02 -0.36 -0.04 7.38 7.07 1ulfB1 PHE 17 HZ 0.07 0.21 -0.19 -0.04 7.32 7.36 1ulfB1 LYS 18 H -0.23 0.29 0.13 -0.55 8.42 8.06 1ulfB1 LYS 18 HA -0.04 0.10 0.77 -0.75 4.32 4.40 1ulfB1 LYS 18 HB2 -0.04 0.04 0.15 -0.04 1.87 1.98 1ulfB1 LYS 18 HB3 0.01 -0.08 -0.18 -0.04 1.79 1.49 1ulfB1 LYS 18 HG2 -0.03 0.18 -0.12 -0.04 1.46 1.45 1ulfB1 LYS 18 HG3 -0.08 0.15 -0.11 -0.04 1.46 1.38 1ulfB1 LYS 18 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 1ulfB1 LYS 18 HD3 0.00 -0.10 -0.05 -0.04 1.68 1.50 1ulfB1 LYS 18 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 1ulfB1 LYS 18 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1ulfB1 PRO 19 HA -0.16 0.03 0.38 -0.51 4.44 4.18 1ulfB1 PRO 19 HB2 -0.06 0.05 0.08 -0.04 2.28 2.31 1ulfB1 PRO 19 HB3 -0.06 0.03 0.01 -0.04 2.02 1.95 1ulfB1 PRO 19 HG2 -0.05 0.06 0.08 -0.04 2.03 2.09 1ulfB1 PRO 19 HG3 -0.09 -0.04 0.12 -0.04 2.03 1.97 1ulfB1 PRO 19 HD2 -0.05 0.12 0.18 -0.04 3.68 3.89 1ulfB1 PRO 19 HD3 -0.06 0.10 0.19 -0.04 3.65 3.84 1ulfB1 GLU 20 H -0.16 0.55 0.34 -0.55 8.60 8.78 1ulfB1 GLU 20 HA -0.09 -0.06 0.43 -0.75 4.29 3.81 1ulfB1 GLU 20 HB2 -0.07 0.37 0.59 -0.04 2.09 2.94 1ulfB1 GLU 20 HB3 -0.05 -0.09 0.26 -0.04 1.99 2.08 1ulfB1 GLU 20 HG2 -0.05 -0.08 -0.47 -0.04 2.34 1.70 1ulfB1 GLU 20 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 1ulfB1 SER 21 H -0.29 0.42 -0.33 -0.55 8.46 7.72 1ulfB1 SER 21 HA -0.14 0.23 0.35 -0.75 4.49 4.18 1ulfB1 SER 21 HB2 -1.15 0.00 0.16 -0.04 3.95 2.92 1ulfB1 SER 21 HB3 -0.80 -0.02 0.04 -0.04 3.93 3.11 1ulfB1 VAL 22 H 0.10 0.54 0.31 -0.55 8.24 8.64 1ulfB1 VAL 22 HA 0.17 0.25 1.08 -0.75 4.13 4.87 1ulfB1 VAL 22 HB 0.15 -0.07 0.08 -0.04 2.12 2.23 1ulfB1 VAL 22 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.80 1ulfB1 VAL 22 HG23 -0.04 0.04 -0.24 -0.04 0.95 0.67 1ulfB1 ALA 23 H 0.31 0.71 0.34 -0.55 8.40 9.21 1ulfB1 ALA 23 HA 0.19 0.30 1.10 -0.75 4.34 5.18 1ulfB1 ALA 23 HB3 0.04 -0.03 0.04 -0.04 1.41 1.41 1ulfB1 ALA 24 H 0.09 0.76 0.29 -0.55 8.40 9.00 1ulfB1 ALA 24 HA -0.01 0.15 1.01 -0.75 4.34 4.72 1ulfB1 ALA 24 HB3 0.05 -0.01 0.10 -0.04 1.41 1.52 1ulfB1 ILE 25 H -0.12 0.81 0.40 -0.55 8.25 8.79 1ulfB1 ILE 25 HA -0.15 0.26 0.93 -0.75 4.18 4.46 1ulfB1 ILE 25 HB -0.34 0.02 0.24 -0.04 1.89 1.78 1ulfB1 ILE 25 HG12 -0.27 -0.03 -0.12 -0.04 1.49 1.03 1ulfB1 ILE 25 HG13 -0.19 0.03 -0.13 -0.04 1.21 0.88 1ulfB1 ILE 25 HG23 -0.54 -0.02 -0.18 -0.04 0.93 0.15 1ulfB1 ILE 25 HD13 -0.61 -0.02 -0.10 -0.04 0.88 0.11 1ulfB1 ARG 26 H -0.12 0.75 0.40 -0.55 8.46 8.94 1ulfB1 ARG 26 HA -0.14 0.22 1.07 -0.75 4.34 4.73 1ulfB1 ARG 26 HB2 -0.05 -0.07 0.08 -0.04 1.90 1.81 1ulfB1 ARG 26 HB3 -0.05 0.08 -0.03 -0.04 1.80 1.76 1ulfB1 ARG 26 HG2 -0.07 0.08 -0.16 -0.04 1.67 1.47 1ulfB1 ARG 26 HG3 -0.06 -0.02 -0.52 -0.04 1.67 1.03 1ulfB1 ARG 26 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.11 1ulfB1 ARG 26 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.03 1ulfB1 SER 27 H -0.14 0.75 0.27 -0.55 8.46 8.79 1ulfB1 SER 27 HA -0.02 0.07 1.00 -0.75 4.49 4.78 1ulfB1 SER 27 HB2 -0.16 -0.04 0.10 -0.04 3.95 3.80 1ulfB1 SER 27 HB3 -0.10 0.21 0.21 -0.04 3.93 4.22 1ulfB1 SER 28 H 0.05 0.15 0.22 -0.55 8.46 8.33 1ulfB1 SER 28 HA 0.03 0.16 0.62 -0.75 4.49 4.55 1ulfB1 SER 28 HB2 0.03 0.00 0.17 -0.04 3.95 4.11 1ulfB1 SER 28 HB3 0.03 0.01 0.08 -0.04 3.93 4.00 1ulfB1 ALA 29 H 0.11 0.02 -0.28 -0.55 8.40 7.71 1ulfB1 ALA 29 HA 0.12 0.27 0.58 -0.75 4.34 4.56 1ulfB1 ALA 29 HB3 0.09 -0.01 -0.11 -0.04 1.41 1.33 1ulfB1 PHE 30 H 0.19 0.17 0.09 -0.55 8.34 8.24 1ulfB1 PHE 30 HA 0.15 0.34 0.84 -0.75 4.62 5.20 1ulfB1 PHE 30 HB2 0.12 0.06 -0.19 -0.04 3.15 3.10 1ulfB1 PHE 30 HB3 0.08 -0.09 0.14 -0.04 3.06 3.15 1ulfB1 PHE 30 HD2 0.15 0.00 -0.03 -0.04 7.28 7.36 1ulfB1 PHE 30 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 1ulfB1 PHE 30 HZ 0.15 -0.02 -0.05 -0.04 7.32 7.36 1ulfB1 ASN 31 H -0.27 0.69 0.08 -0.55 8.53 8.49 1ulfB1 ASN 31 HA -0.17 0.03 0.73 -0.75 4.76 4.59 1ulfB1 ASN 31 HB2 -0.23 0.17 0.18 -0.04 2.88 2.96 1ulfB1 ASN 31 HB3 -0.14 -0.07 -0.01 -0.04 2.79 2.53 1ulfB1 ASN 31 HD21 -0.00 -0.04 -0.36 -0.04 7.03 6.59 1ulfB1 ASN 31 HD22 -0.09 0.42 -0.26 -0.04 7.74 7.77 1ulfB1 SER 32 H -0.20 0.21 0.19 -0.55 8.46 8.12 1ulfB1 SER 32 HA -0.38 0.08 0.34 -0.75 4.49 3.79 1ulfB1 SER 32 HB2 -0.05 -0.04 0.11 -0.04 3.95 3.93 1ulfB1 SER 32 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 1ulfB1 LYS 33 H -0.13 0.04 -0.17 -0.55 8.42 7.61 1ulfB1 LYS 33 HA -0.09 0.15 0.59 -0.75 4.32 4.22 1ulfB1 LYS 33 HB2 -0.08 0.00 0.01 -0.04 1.87 1.77 1ulfB1 LYS 33 HB3 -0.06 0.01 0.14 -0.04 1.79 1.84 1ulfB1 LYS 33 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 1ulfB1 LYS 33 HG3 -0.04 0.01 0.02 -0.04 1.46 1.40 1ulfB1 LYS 33 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.62 1ulfB1 LYS 33 HD3 -0.04 0.02 -0.28 -0.04 1.68 1.34 1ulfB1 LYS 33 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 1ulfB1 LYS 33 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 1ulfB1 GLY 34 H -0.24 0.33 -0.65 -0.55 8.43 7.32 1ulfB1 GLY 34 HA2 -0.16 0.06 0.38 -0.51 4.01 3.77 1ulfB1 GLY 34 HA3 -0.25 0.08 0.19 -0.51 4.01 3.52 1ulfB1 GLY 35 H -0.17 0.48 0.15 -0.55 8.43 8.34 1ulfB1 GLY 35 HA2 -0.16 0.16 0.82 -0.51 4.01 4.32 1ulfB1 GLY 35 HA3 -0.13 -0.08 0.38 -0.51 4.01 3.67 1ulfB1 THR 36 H -0.13 0.06 0.16 -0.55 8.28 7.82 1ulfB1 THR 36 HA -0.18 0.39 0.65 -0.75 4.39 4.50 1ulfB1 THR 36 HB -0.10 -0.07 0.15 -0.04 4.32 4.25 1ulfB1 THR 36 HG23 -0.10 0.01 -0.26 -0.04 1.22 0.82 1ulfB1 THR 37 H -0.17 0.61 0.44 -0.55 8.28 8.62 1ulfB1 THR 37 HA -0.15 0.16 1.08 -0.75 4.39 4.73 1ulfB1 THR 37 HB -0.24 0.02 0.23 -0.04 4.32 4.28 1ulfB1 THR 37 HG23 -0.06 0.00 -0.03 -0.04 1.22 1.09 1ulfB1 VAL 38 H -0.15 0.88 0.44 -0.55 8.24 8.87 1ulfB1 VAL 38 HA -0.12 0.43 1.34 -0.75 4.13 5.03 1ulfB1 VAL 38 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 1ulfB1 VAL 38 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 1ulfB1 VAL 38 HG23 -0.08 -0.02 -0.21 -0.04 0.95 0.60 1ulfB1 PHE 39 H 0.01 0.52 0.36 -0.55 8.34 8.68 1ulfB1 PHE 39 HA 0.05 0.34 1.01 -0.75 4.62 5.27 1ulfB1 PHE 39 HB2 0.03 -0.03 0.13 -0.04 3.15 3.23 1ulfB1 PHE 39 HB3 -0.00 0.02 -0.00 -0.04 3.06 3.03 1ulfB1 PHE 39 HD2 -0.00 0.06 -0.08 -0.04 7.28 7.21 1ulfB1 PHE 39 HE2 -0.17 -0.02 -0.13 -0.04 7.38 7.02 1ulfB1 PHE 39 HZ -0.72 -0.01 -0.12 -0.04 7.32 6.42 1ulfB1 ASN 40 H 0.11 0.55 0.30 -0.55 8.53 8.93 1ulfB1 ASN 40 HA 0.22 0.39 1.20 -0.75 4.76 5.81 1ulfB1 ASN 40 HB2 0.10 -0.08 -0.02 -0.04 2.88 2.85 1ulfB1 ASN 40 HB3 0.16 0.03 -0.12 -0.04 2.79 2.82 1ulfB1 ASN 40 HD21 0.28 0.00 -0.19 -0.04 7.03 7.08 1ulfB1 ASN 40 HD22 0.14 -0.00 -0.18 -0.04 7.74 7.66 1ulfB1 PHE 41 H 0.29 0.59 0.32 -0.55 8.34 8.99 1ulfB1 PHE 41 HA -0.07 0.23 1.03 -0.75 4.62 5.06 1ulfB1 PHE 41 HB2 -0.15 -0.07 0.21 -0.04 3.15 3.11 1ulfB1 PHE 41 HB3 -0.05 -0.01 0.05 -0.04 3.06 3.00 1ulfB1 PHE 41 HD2 -0.26 -0.00 -0.14 -0.04 7.28 6.84 1ulfB1 PHE 41 HE2 -0.92 0.01 -0.14 -0.04 7.38 6.30 1ulfB1 PHE 41 HZ -0.39 0.02 -0.08 -0.04 7.32 6.83 1ulfB1 LEU 42 H -0.01 0.72 0.29 -0.55 8.37 8.83 1ulfB1 LEU 42 HA 0.09 0.31 1.08 -0.75 4.35 5.07 1ulfB1 LEU 42 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.55 1ulfB1 LEU 42 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 1ulfB1 LEU 42 HG 0.03 -0.08 -0.40 -0.04 1.64 1.15 1ulfB1 LEU 42 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.70 1ulfB1 LEU 42 HD23 0.05 0.02 -0.30 -0.04 0.89 0.62 1ulfB1 SER 43 H 0.07 0.45 0.25 -0.55 8.46 8.69 1ulfB1 SER 43 HA 0.09 0.30 0.73 -0.75 4.49 4.86 1ulfB1 SER 43 HB2 0.07 0.00 0.18 -0.04 3.95 4.16 1ulfB1 SER 43 HB3 0.09 0.12 0.04 -0.04 3.93 4.14 1ulfB1 ALA 44 H 0.05 0.24 0.20 -0.55 8.40 8.34 1ulfB1 ALA 44 HA 0.03 0.15 0.44 -0.75 4.34 4.20 1ulfB1 ALA 44 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1ulfB1 GLY 45 H 0.03 0.02 -0.14 -0.55 8.43 7.79 1ulfB1 GLY 45 HA2 0.01 0.19 0.47 -0.51 4.01 4.17 1ulfB1 GLY 45 HA3 0.01 -0.01 0.28 -0.51 4.01 3.79 1ulfB1 GLU 46 H 0.02 0.41 -0.93 -0.55 8.60 7.55 1ulfB1 GLU 46 HA 0.02 0.11 0.18 -0.75 4.29 3.84 1ulfB1 GLU 46 HB2 -0.01 0.21 -0.04 -0.04 2.09 2.21 1ulfB1 GLU 46 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 1ulfB1 GLU 46 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 1ulfB1 GLU 46 HG3 0.01 0.07 -0.26 -0.04 2.34 2.12 1ulfB1 ASN 47 H 0.02 -0.08 -0.20 -0.55 8.53 7.72 1ulfB1 ASN 47 HA -0.03 0.08 0.62 -0.75 4.76 4.67 1ulfB1 ASN 47 HB2 0.04 -0.09 0.01 -0.04 2.88 2.81 1ulfB1 ASN 47 HB3 0.02 0.12 -0.10 -0.04 2.79 2.79 1ulfB1 ASN 47 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 1ulfB1 ASN 47 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.66 1ulfB1 ILE 48 H -0.06 0.67 0.14 -0.55 8.25 8.45 1ulfB1 ILE 48 HA 0.09 0.15 0.70 -0.75 4.18 4.35 1ulfB1 ILE 48 HB -0.10 -0.00 0.11 -0.04 1.89 1.86 1ulfB1 ILE 48 HG12 0.05 -0.03 -0.19 -0.04 1.49 1.28 1ulfB1 ILE 48 HG13 -0.07 0.08 -0.13 -0.04 1.21 1.05 1ulfB1 ILE 48 HG23 0.29 -0.02 -0.26 -0.04 0.93 0.89 1ulfB1 ILE 48 HD13 -0.07 0.00 -0.13 -0.04 0.88 0.64 1ulfB1 LEU 49 H 0.14 0.47 0.24 -0.55 8.37 8.67 1ulfB1 LEU 49 HA 0.19 -0.05 0.39 -0.75 4.35 4.13 1ulfB1 LEU 49 HB2 0.21 0.04 0.04 -0.04 1.64 1.89 1ulfB1 LEU 49 HB3 0.31 0.01 0.02 -0.04 1.64 1.93 1ulfB1 LEU 49 HG 0.15 0.04 -0.06 -0.04 1.64 1.73 1ulfB1 LEU 49 HD13 0.23 0.05 -0.41 -0.04 0.93 0.76 1ulfB1 LEU 49 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.85 1ulfB1 LEU 50 H 0.14 0.25 0.04 -0.55 8.37 8.25 1ulfB1 LEU 50 HA -0.03 0.26 0.78 -0.75 4.35 4.61 1ulfB1 LEU 50 HB2 -0.72 0.05 -0.17 -0.04 1.64 0.76 1ulfB1 LEU 50 HB3 -0.42 -0.11 0.05 -0.04 1.64 1.13 1ulfB1 LEU 50 HG -0.20 0.01 -0.35 -0.04 1.64 1.06 1ulfB1 LEU 50 HD13 -0.38 0.02 -0.01 -0.04 0.93 0.51 1ulfB1 LEU 50 HD23 -0.95 -0.01 -0.14 -0.04 0.89 -0.25 1ulfB1 HIS 51 H 0.09 0.56 0.31 -0.55 8.41 8.82 1ulfB1 HIS 51 HA 0.11 0.16 0.95 -0.75 4.63 5.10 1ulfB1 HIS 51 HB2 0.45 -0.02 -0.17 -0.04 3.26 3.48 1ulfB1 HIS 51 HB3 0.20 -0.01 -0.02 -0.04 3.20 3.33 1ulfB1 HIS 51 HD2 -0.47 -0.02 -0.26 -0.04 6.97 6.18 1ulfB1 HIS 51 HE1 -0.02 -0.03 -0.18 -0.04 7.75 7.48 1ulfB1 ILE 52 H -0.21 0.61 0.28 -0.55 8.25 8.39 1ulfB1 ILE 52 HA -0.59 0.28 0.98 -0.75 4.18 4.10 1ulfB1 ILE 52 HB 0.07 -0.06 0.24 -0.04 1.89 2.10 1ulfB1 ILE 52 HG12 -0.15 0.05 -0.18 -0.04 1.49 1.17 1ulfB1 ILE 52 HG13 -0.03 -0.04 -0.34 -0.04 1.21 0.76 1ulfB1 ILE 52 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1ulfB1 ILE 52 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1ulfB1 SER 53 H -0.47 0.80 0.21 -0.55 8.46 8.45 1ulfB1 SER 53 HA -0.26 0.16 0.90 -0.75 4.49 4.53 1ulfB1 SER 53 HB2 -0.32 -0.01 -0.08 -0.04 3.95 3.50 1ulfB1 SER 53 HB3 -0.23 -0.00 0.17 -0.04 3.93 3.83 1ulfB1 ILE 54 H -0.09 0.76 0.29 -0.55 8.25 8.67 1ulfB1 ILE 54 HA -0.01 0.08 0.73 -0.75 4.18 4.23 1ulfB1 ILE 54 HB -0.07 -0.03 0.32 -0.04 1.89 2.06 1ulfB1 ILE 54 HG12 0.23 0.00 -0.08 -0.04 1.49 1.60 1ulfB1 ILE 54 HG13 0.12 0.05 -0.03 -0.04 1.21 1.31 1ulfB1 ILE 54 HG23 0.09 -0.00 -0.10 -0.04 0.93 0.88 1ulfB1 ILE 54 HD13 0.42 -0.01 -0.06 -0.04 0.88 1.19 1ulfB1 ARG 55 H -0.10 0.70 0.35 -0.55 8.46 8.85 1ulfB1 ARG 55 HA -0.21 0.15 0.97 -0.75 4.34 4.50 1ulfB1 ARG 55 HB2 -0.10 0.07 0.19 -0.04 1.90 2.02 1ulfB1 ARG 55 HB3 -0.12 -0.12 0.04 -0.04 1.80 1.56 1ulfB1 ARG 55 HG2 -0.12 -0.03 -0.22 -0.04 1.67 1.26 1ulfB1 ARG 55 HG3 -0.11 0.13 -0.36 -0.04 1.67 1.28 1ulfB1 ARG 55 HD2 -0.07 0.02 -0.09 -0.04 3.22 3.05 1ulfB1 ARG 55 HD3 -0.08 -0.03 -0.07 -0.04 3.22 3.00 1ulfB1 PRO 56 HA -1.08 0.06 0.44 -0.51 4.44 3.35 1ulfB1 PRO 56 HB2 -0.26 0.10 0.03 -0.04 2.28 2.11 1ulfB1 PRO 56 HB3 -0.40 0.06 0.06 -0.04 2.02 1.69 1ulfB1 PRO 56 HG2 -0.32 0.25 -0.12 -0.04 2.03 1.80 1ulfB1 PRO 56 HG3 -0.64 -0.01 -0.07 -0.04 2.03 1.26 1ulfB1 PRO 56 HD2 -0.27 -0.04 -0.04 -0.04 3.68 3.29 1ulfB1 PRO 56 HD3 -0.33 0.37 -0.11 -0.04 3.65 3.54 1ulfB1 GLY 57 H -0.19 0.12 -0.08 -0.55 8.43 7.73 1ulfB1 GLY 57 HA2 -0.08 0.14 0.41 -0.51 4.01 3.97 1ulfB1 GLY 57 HA3 -0.09 0.02 0.28 -0.51 4.01 3.71 1ulfB1 GLU 58 H -0.11 0.09 -0.44 -0.55 8.60 7.59 1ulfB1 GLU 58 HA -0.03 0.18 0.70 -0.75 4.29 4.39 1ulfB1 GLU 58 HB2 -0.06 -0.09 -0.02 -0.04 2.09 1.88 1ulfB1 GLU 58 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.90 1ulfB1 GLU 58 HG2 -0.01 0.03 0.06 -0.04 2.34 2.37 1ulfB1 GLU 58 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 1ulfB1 ASN 59 H -0.08 0.18 -0.40 -0.55 8.53 7.69 1ulfB1 ASN 59 HA 0.10 0.02 0.38 -0.75 4.76 4.51 1ulfB1 ASN 59 HB2 0.06 0.07 -0.04 -0.04 2.88 2.94 1ulfB1 ASN 59 HB3 0.05 0.15 0.01 -0.04 2.79 2.97 1ulfB1 ASN 59 HD21 0.07 -0.04 0.11 -0.04 7.03 7.13 1ulfB1 ASN 59 HD22 0.06 0.08 0.09 -0.04 7.74 7.93 1ulfB1 VAL 60 H -0.01 0.39 -0.03 -0.55 8.24 8.05 1ulfB1 VAL 60 HA 0.11 0.20 0.94 -0.75 4.13 4.62 1ulfB1 VAL 60 HB 0.06 0.00 -0.02 -0.04 2.12 2.11 1ulfB1 VAL 60 HG13 0.05 0.05 -0.25 -0.04 0.97 0.79 1ulfB1 VAL 60 HG23 -0.01 -0.04 -0.22 -0.04 0.95 0.65 1ulfB1 ILE 61 H 0.12 0.63 0.27 -0.55 8.25 8.72 1ulfB1 ILE 61 HA -0.01 0.17 0.95 -0.75 4.18 4.53 1ulfB1 ILE 61 HB 0.21 0.02 0.05 -0.04 1.89 2.13 1ulfB1 ILE 61 HG12 0.17 -0.07 -0.09 -0.04 1.49 1.46 1ulfB1 ILE 61 HG13 0.19 -0.07 -0.45 -0.04 1.21 0.83 1ulfB1 ILE 61 HG23 -0.12 -0.01 -0.24 -0.04 0.93 0.53 1ulfB1 ILE 61 HD13 -0.24 0.03 -0.10 -0.04 0.88 0.53 1ulfB1 VAL 62 H -0.15 0.63 0.25 -0.55 8.24 8.42 1ulfB1 VAL 62 HA 0.07 0.23 1.00 -0.75 4.13 4.66 1ulfB1 VAL 62 HB -0.13 -0.06 0.10 -0.04 2.12 1.99 1ulfB1 VAL 62 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 1ulfB1 VAL 62 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.71 1ulfB1 PHE 63 H 0.30 0.63 0.34 -0.55 8.34 9.06 1ulfB1 PHE 63 HA -0.10 0.44 1.16 -0.75 4.62 5.36 1ulfB1 PHE 63 HB2 0.11 0.05 0.26 -0.04 3.15 3.53 1ulfB1 PHE 63 HB3 -0.43 -0.03 0.08 -0.04 3.06 2.64 1ulfB1 PHE 63 HD2 -0.08 0.15 -0.01 -0.04 7.28 7.30 1ulfB1 PHE 63 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.26 1ulfB1 PHE 63 HZ 0.26 0.01 -0.13 -0.04 7.32 7.41 1ulfB1 ASN 64 H 0.05 0.42 0.38 -0.55 8.53 8.83 1ulfB1 ASN 64 HA 0.44 0.19 0.57 -0.75 4.76 5.20 1ulfB1 ASN 64 HB2 0.08 -0.04 -0.49 -0.04 2.88 2.39 1ulfB1 ASN 64 HB3 0.21 -0.03 -0.13 -0.04 2.79 2.80 1ulfB1 ASN 64 HD21 0.26 0.49 -0.13 -0.04 7.03 7.61 1ulfB1 ASN 64 HD22 -0.05 -0.11 -0.13 -0.04 7.74 7.41 1ulfB1 SER 65 H 0.53 0.25 0.24 -0.55 8.46 8.92 1ulfB1 SER 65 HA 0.35 0.20 0.58 -0.75 4.49 4.86 1ulfB1 SER 65 HB2 0.30 -0.07 -0.05 -0.04 3.95 4.08 1ulfB1 SER 65 HB3 0.22 -0.02 0.07 -0.04 3.93 4.16 1ulfB1 ARG 66 H -0.01 0.51 0.15 -0.55 8.46 8.56 1ulfB1 ARG 66 HA -0.10 0.05 0.30 -0.75 4.34 3.84 1ulfB1 ARG 66 HB2 -0.48 0.03 -0.37 -0.04 1.90 1.04 1ulfB1 ARG 66 HB3 -0.61 0.14 -0.13 -0.04 1.80 1.16 1ulfB1 ARG 66 HG2 -1.88 -0.10 -0.32 -0.04 1.67 -0.68 1ulfB1 ARG 66 HG3 -0.65 -0.00 -0.41 -0.04 1.67 0.56 1ulfB1 ARG 66 HD2 -0.74 0.21 -0.34 -0.04 3.22 2.31 1ulfB1 ARG 66 HD3 -2.20 -0.10 -0.28 -0.04 3.22 0.60 1ulfB1 LEU 67 H -0.12 0.15 0.07 -0.55 8.37 7.93 1ulfB1 LEU 67 HA -0.05 0.01 0.48 -0.75 4.35 4.03 1ulfB1 LEU 67 HB2 -0.07 -0.02 0.05 -0.04 1.64 1.56 1ulfB1 LEU 67 HB3 -0.04 0.00 0.05 -0.04 1.64 1.61 1ulfB1 LEU 67 HG -0.03 0.02 0.04 -0.04 1.64 1.63 1ulfB1 LEU 67 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1ulfB1 LEU 67 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1ulfB1 LYS 68 H -0.05 0.08 0.05 -0.55 8.42 7.94 1ulfB1 LYS 68 HA -0.08 0.26 0.34 -0.75 4.32 4.09 1ulfB1 LYS 68 HB2 -0.03 0.07 0.03 -0.04 1.87 1.89 1ulfB1 LYS 68 HB3 -0.05 -0.15 0.06 -0.04 1.79 1.62 1ulfB1 LYS 68 HG2 -0.04 -0.01 -0.23 -0.04 1.46 1.14 1ulfB1 LYS 68 HG3 -0.04 0.09 0.01 -0.04 1.46 1.47 1ulfB1 LYS 68 HD2 -0.02 0.20 0.03 -0.04 1.69 1.86 1ulfB1 LYS 68 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 1ulfB1 LYS 68 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1ulfB1 LYS 68 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1ulfB1 ASN 69 H -0.08 0.01 -0.18 -0.55 8.53 7.74 1ulfB1 ASN 69 HA -0.12 0.25 0.87 -0.75 4.76 5.02 1ulfB1 ASN 69 HB2 -0.05 -0.05 0.05 -0.04 2.88 2.79 1ulfB1 ASN 69 HB3 -0.05 0.02 0.16 -0.04 2.79 2.88 1ulfB1 ASN 69 HD21 -0.03 -0.01 -0.08 -0.04 7.03 6.86 1ulfB1 ASN 69 HD22 -0.04 0.05 -0.01 -0.04 7.74 7.69 1ulfB1 GLY 70 H -0.18 0.76 -0.33 -0.55 8.43 8.14 1ulfB1 GLY 70 HA2 -0.09 0.11 0.55 -0.51 4.01 4.06 1ulfB1 GLY 70 HA3 -0.13 -0.12 0.30 -0.51 4.01 3.55 1ulfB1 ALA 71 H -0.08 0.06 0.14 -0.55 8.40 7.98 1ulfB1 ALA 71 HA -0.08 0.12 0.69 -0.75 4.34 4.32 1ulfB1 ALA 71 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1ulfB1 TRP 72 H 0.16 0.07 0.15 -0.55 7.97 7.80 1ulfB1 TRP 72 HA 0.02 0.19 0.55 -0.75 4.62 4.63 1ulfB1 TRP 72 HB2 0.01 -0.05 0.09 -0.04 3.23 3.24 1ulfB1 TRP 72 HB3 0.03 0.08 0.03 -0.04 3.23 3.33 1ulfB1 TRP 72 HD1 -0.02 -0.03 0.01 -0.04 7.22 7.14 1ulfB1 TRP 72 HE1 -0.08 -0.01 -0.07 -0.04 10.20 9.99 1ulfB1 TRP 72 HE3 0.00 0.05 -0.09 -0.04 7.59 7.52 1ulfB1 TRP 72 HZ2 -0.31 -0.01 -0.13 -0.04 7.44 6.95 1ulfB1 TRP 72 HZ3 -0.08 -0.02 -0.44 -0.04 7.13 6.56 1ulfB1 TRP 72 HH2 -0.66 -0.04 -0.19 -0.04 7.19 6.27 1ulfB1 GLY 73 H 0.37 0.19 0.24 -0.55 8.43 8.68 1ulfB1 GLY 73 HA2 0.14 0.11 0.64 -0.51 4.01 4.40 1ulfB1 GLY 73 HA3 0.18 0.02 0.38 -0.51 4.01 4.08 1ulfB1 PRO 74 HA 0.11 0.01 0.51 -0.51 4.44 4.56 1ulfB1 PRO 74 HB2 0.09 0.09 0.01 -0.04 2.28 2.42 1ulfB1 PRO 74 HB3 0.07 -0.00 0.12 -0.04 2.02 2.17 1ulfB1 PRO 74 HG2 0.09 0.04 0.10 -0.04 2.03 2.22 1ulfB1 PRO 74 HG3 0.06 0.02 0.09 -0.04 2.03 2.17 1ulfB1 PRO 74 HD2 0.11 0.06 0.23 -0.04 3.68 4.04 1ulfB1 PRO 74 HD3 0.09 0.11 0.16 -0.04 3.65 3.97 1ulfB1 GLU 75 H 0.09 0.05 0.19 -0.55 8.60 8.40 1ulfB1 GLU 75 HA 0.17 0.26 0.70 -0.75 4.29 4.67 1ulfB1 GLU 75 HB2 0.06 -0.05 0.07 -0.04 2.09 2.14 1ulfB1 GLU 75 HB3 0.07 -0.02 -0.04 -0.04 1.99 1.96 1ulfB1 GLU 75 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.28 1ulfB1 GLU 75 HG3 0.04 -0.01 0.05 -0.04 2.34 2.39 1ulfB1 GLU 76 H 0.27 0.63 0.35 -0.55 8.60 9.30 1ulfB1 GLU 76 HA 0.15 0.12 0.91 -0.75 4.29 4.71 1ulfB1 GLU 76 HB2 0.41 -0.01 0.24 -0.04 2.09 2.69 1ulfB1 GLU 76 HB3 0.19 0.02 0.10 -0.04 1.99 2.25 1ulfB1 GLU 76 HG2 0.12 0.00 -0.00 -0.04 2.34 2.42 1ulfB1 GLU 76 HG3 0.21 0.07 -0.23 -0.04 2.34 2.34 1ulfB1 ARG 77 H 0.13 0.19 0.14 -0.55 8.46 8.38 1ulfB1 ARG 77 HA 0.29 0.39 1.30 -0.75 4.34 5.56 1ulfB1 ARG 77 HB2 0.10 0.02 0.03 -0.04 1.90 2.02 1ulfB1 ARG 77 HB3 0.10 -0.06 -0.07 -0.04 1.80 1.73 1ulfB1 ARG 77 HG2 0.09 -0.03 -0.13 -0.04 1.67 1.56 1ulfB1 ARG 77 HG3 0.08 0.02 -0.01 -0.04 1.67 1.72 1ulfB1 ARG 77 HD2 0.05 -0.00 -0.06 -0.04 3.22 3.16 1ulfB1 ARG 77 HD3 0.05 0.03 -0.11 -0.04 3.22 3.15 1ulfB1 ILE 78 H 0.20 0.42 0.38 -0.55 8.25 8.70 1ulfB1 ILE 78 HA 0.11 0.14 0.76 -0.75 4.18 4.44 1ulfB1 ILE 78 HB 0.12 0.07 0.12 -0.04 1.89 2.16 1ulfB1 ILE 78 HG12 0.36 -0.03 0.06 -0.04 1.49 1.84 1ulfB1 ILE 78 HG13 0.18 0.12 -0.35 -0.04 1.21 1.11 1ulfB1 ILE 78 HG23 0.14 -0.01 -0.21 -0.04 0.93 0.81 1ulfB1 ILE 78 HD13 0.34 -0.01 -0.07 -0.04 0.88 1.10 1ulfB1 PRO 79 HA 0.10 0.28 0.74 -0.51 4.44 5.05 1ulfB1 PRO 79 HB2 0.05 -0.03 0.05 -0.04 2.28 2.30 1ulfB1 PRO 79 HB3 0.06 0.03 0.17 -0.04 2.02 2.23 1ulfB1 PRO 79 HG2 0.04 0.09 0.09 -0.04 2.03 2.21 1ulfB1 PRO 79 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1ulfB1 PRO 79 HD2 0.07 0.10 0.26 -0.04 3.68 4.08 1ulfB1 PRO 79 HD3 0.06 0.11 0.16 -0.04 3.65 3.95 1ulfB1 TYR 80 H 0.20 0.50 -0.11 -0.55 8.29 8.33 1ulfB1 TYR 80 HA 0.01 0.13 0.36 -0.75 4.56 4.31 1ulfB1 TYR 80 HB2 0.03 0.03 -0.35 -0.04 3.06 2.74 1ulfB1 TYR 80 HB3 0.03 -0.08 -0.16 -0.04 2.98 2.74 1ulfB1 TYR 80 HD2 0.11 0.02 -0.12 -0.04 7.15 7.11 1ulfB1 TYR 80 HE2 0.09 0.02 -0.06 -0.04 6.85 6.85 1ulfB1 ALA 81 H 0.07 0.05 -0.06 -0.55 8.40 7.91 1ulfB1 ALA 81 HA -0.23 -0.01 0.36 -0.75 4.34 3.71 1ulfB1 ALA 81 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1ulfB1 GLU 82 H -0.10 0.08 0.15 -0.55 8.60 8.18 1ulfB1 GLU 82 HA -0.04 0.02 0.32 -0.75 4.29 3.83 1ulfB1 GLU 82 HB2 -0.06 0.15 -0.07 -0.04 2.09 2.07 1ulfB1 GLU 82 HB3 -0.14 -0.00 0.13 -0.04 1.99 1.93 1ulfB1 GLU 82 HG2 -0.09 0.01 0.03 -0.04 2.34 2.26 1ulfB1 GLU 82 HG3 -0.05 -0.09 -0.18 -0.04 2.34 1.98 1ulfB1 LYS 83 H -0.18 -0.04 -0.07 -0.55 8.42 7.58 1ulfB1 LYS 83 HA -0.10 0.28 0.90 -0.75 4.32 4.65 1ulfB1 LYS 83 HB2 -0.63 0.03 0.05 -0.04 1.87 1.28 1ulfB1 LYS 83 HB3 -0.96 -0.09 -0.00 -0.04 1.79 0.69 1ulfB1 LYS 83 HG2 -0.17 0.24 -0.49 -0.04 1.46 1.00 1ulfB1 LYS 83 HG3 -0.27 -0.02 -0.07 -0.04 1.46 1.06 1ulfB1 LYS 83 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 1ulfB1 LYS 83 HD3 -0.03 0.09 -0.07 -0.04 1.68 1.63 1ulfB1 LYS 83 HE2 0.07 -0.05 -0.05 -0.04 2.99 2.93 1ulfB1 LYS 83 HE3 0.08 -0.06 -0.00 -0.04 2.99 2.97 1ulfB1 PHE 84 H -0.08 0.04 0.15 -0.55 8.34 7.89 1ulfB1 PHE 84 HA -0.16 0.09 1.01 -0.75 4.62 4.80 1ulfB1 PHE 84 HB2 -0.25 -0.00 0.04 -0.04 3.15 2.90 1ulfB1 PHE 84 HB3 -0.14 0.03 -0.01 -0.04 3.06 2.90 1ulfB1 PHE 84 HD2 -0.10 -0.01 0.01 -0.04 7.28 7.15 1ulfB1 PHE 84 HE2 0.11 0.04 -0.09 -0.04 7.38 7.40 1ulfB1 PHE 84 HZ -0.23 -0.01 -0.08 -0.04 7.32 6.96 1ulfB1 ARG 85 H -0.16 0.13 0.17 -0.55 8.46 8.05 1ulfB1 ARG 85 HA -0.03 0.23 0.94 -0.75 4.34 4.72 1ulfB1 ARG 85 HB2 -0.77 -0.00 -0.08 -0.04 1.90 1.01 1ulfB1 ARG 85 HB3 -0.29 -0.02 0.11 -0.04 1.80 1.56 1ulfB1 ARG 85 HG2 -0.03 0.30 -0.29 -0.04 1.67 1.61 1ulfB1 ARG 85 HG3 0.10 -0.04 -0.03 -0.04 1.67 1.65 1ulfB1 ARG 85 HD2 -0.07 -0.02 -0.13 -0.04 3.22 2.95 1ulfB1 ARG 85 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.09 1ulfB1 PRO 86 HA -0.02 0.08 0.37 -0.51 4.44 4.36 1ulfB1 PRO 86 HB2 0.10 0.04 0.03 -0.04 2.28 2.41 1ulfB1 PRO 86 HB3 -0.11 0.02 0.02 -0.04 2.02 1.92 1ulfB1 PRO 86 HG2 0.02 0.04 0.01 -0.04 2.03 2.05 1ulfB1 PRO 86 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 1ulfB1 PRO 86 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 1ulfB1 PRO 86 HD3 -0.31 0.18 0.03 -0.04 3.65 3.51 1ulfB1 PRO 87 HA 0.13 0.00 0.31 -0.51 4.44 4.38 1ulfB1 PRO 87 HB2 0.08 0.05 0.06 -0.04 2.28 2.43 1ulfB1 PRO 87 HB3 0.08 -0.00 0.09 -0.04 2.02 2.14 1ulfB1 PRO 87 HG2 0.04 0.08 -0.06 -0.04 2.03 2.05 1ulfB1 PRO 87 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 1ulfB1 PRO 87 HD2 0.02 0.12 0.29 -0.04 3.68 4.08 1ulfB1 PRO 87 HD3 0.04 0.08 0.12 -0.04 3.65 3.84 1ulfB1 ASN 88 H 0.01 0.20 -0.23 -0.55 8.53 7.97 1ulfB1 ASN 88 HA 0.04 0.32 0.94 -0.75 4.76 5.31 1ulfB1 ASN 88 HB2 -0.00 -0.06 0.13 -0.04 2.88 2.91 1ulfB1 ASN 88 HB3 -0.01 0.04 0.14 -0.04 2.79 2.92 1ulfB1 ASN 88 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.93 1ulfB1 ASN 88 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1ulfB1 PRO 89 HA -0.02 0.03 0.53 -0.51 4.44 4.47 1ulfB1 PRO 89 HB2 0.12 0.00 -0.03 -0.04 2.28 2.34 1ulfB1 PRO 89 HB3 0.02 -0.07 -0.13 -0.04 2.02 1.81 1ulfB1 PRO 89 HG2 -0.06 -0.08 0.04 -0.04 2.03 1.88 1ulfB1 PRO 89 HG3 0.58 0.02 -0.02 -0.04 2.03 2.57 1ulfB1 PRO 89 HD2 0.14 0.25 -0.10 -0.04 3.68 3.93 1ulfB1 PRO 89 HD3 0.13 -0.07 -0.45 -0.04 3.65 3.23 1ulfB1 SER 90 H 0.03 0.09 0.30 -0.55 8.46 8.34 1ulfB1 SER 90 HA -0.17 0.15 0.96 -0.75 4.49 4.67 1ulfB1 SER 90 HB2 -0.09 0.19 0.16 -0.04 3.95 4.17 1ulfB1 SER 90 HB3 -0.07 0.05 -0.12 -0.04 3.93 3.74 1ulfB1 ILE 91 H -0.14 0.77 0.35 -0.55 8.25 8.68 1ulfB1 ILE 91 HA -0.02 0.30 0.98 -0.75 4.18 4.69 1ulfB1 ILE 91 HB -0.26 -0.07 0.08 -0.04 1.89 1.60 1ulfB1 ILE 91 HG12 0.66 0.06 -0.10 -0.04 1.49 2.07 1ulfB1 ILE 91 HG13 0.05 -0.10 -0.57 -0.04 1.21 0.55 1ulfB1 ILE 91 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.61 1ulfB1 ILE 91 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 1ulfB1 THR 92 H -0.19 0.79 0.38 -0.55 8.28 8.72 1ulfB1 THR 92 HA -0.06 0.33 1.24 -0.75 4.39 5.14 1ulfB1 THR 92 HB -0.10 -0.04 0.14 -0.04 4.32 4.27 1ulfB1 THR 92 HG23 -0.02 -0.00 -0.16 -0.04 1.22 0.99 1ulfB1 VAL 93 H 0.01 0.60 0.37 -0.55 8.24 8.67 1ulfB1 VAL 93 HA -0.08 0.33 1.17 -0.75 4.13 4.80 1ulfB1 VAL 93 HB -0.04 -0.04 0.11 -0.04 2.12 2.12 1ulfB1 VAL 93 HG13 -0.39 -0.01 -0.21 -0.04 0.97 0.32 1ulfB1 VAL 93 HG23 -0.13 -0.01 -0.19 -0.04 0.95 0.58 1ulfB1 ILE 94 H 0.00 0.66 0.37 -0.55 8.25 8.73 1ulfB1 ILE 94 HA 0.03 0.34 1.12 -0.75 4.18 4.92 1ulfB1 ILE 94 HB -0.18 -0.08 0.10 -0.04 1.89 1.69 1ulfB1 ILE 94 HG12 -0.02 0.06 -0.11 -0.04 1.49 1.37 1ulfB1 ILE 94 HG13 -0.03 -0.07 -0.38 -0.04 1.21 0.69 1ulfB1 ILE 94 HG23 -0.44 0.03 -0.20 -0.04 0.93 0.27 1ulfB1 ILE 94 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 1ulfB1 ASP 95 H -0.22 0.65 0.19 -0.55 8.40 8.47 1ulfB1 ASP 95 HA -0.26 0.09 0.74 -0.75 4.63 4.45 1ulfB1 ASP 95 HB2 -0.13 0.02 -0.08 -0.04 2.71 2.47 1ulfB1 ASP 95 HB3 -0.38 0.20 0.07 -0.04 2.70 2.54 1ulfB1 HIS 96 H -0.17 0.74 0.31 -0.55 8.41 8.74 1ulfB1 HIS 96 HA -0.07 0.18 0.92 -0.75 4.63 4.90 1ulfB1 HIS 96 HB2 -0.03 0.13 0.06 -0.04 3.26 3.38 1ulfB1 HIS 96 HB3 -0.03 -0.05 0.20 -0.04 3.20 3.29 1ulfB1 HIS 96 HD2 0.09 -0.00 -0.18 -0.04 6.97 6.83 1ulfB1 HIS 96 HE1 0.01 0.02 -0.07 -0.04 7.75 7.67 1ulfB1 GLY 97 H -0.17 0.12 -0.26 -0.55 8.43 7.58 1ulfB1 GLY 97 HA2 -0.09 0.03 0.37 -0.51 4.01 3.81 1ulfB1 GLY 97 HA3 -0.05 0.18 0.63 -0.51 4.01 4.26 1ulfB1 ASP 98 H -0.03 0.40 -0.04 -0.55 8.40 8.18 1ulfB1 ASP 98 HA -0.05 0.20 0.84 -0.75 4.63 4.86 1ulfB1 ASP 98 HB2 -0.03 0.00 0.15 -0.04 2.71 2.79 1ulfB1 ASP 98 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1ulfB1 ARG 99 H -0.09 0.12 -0.26 -0.55 8.46 7.68 1ulfB1 ARG 99 HA -0.03 0.08 0.53 -0.75 4.34 4.17 1ulfB1 ARG 99 HB2 0.12 0.05 -0.27 -0.04 1.90 1.75 1ulfB1 ARG 99 HB3 0.02 0.10 -0.27 -0.04 1.80 1.60 1ulfB1 ARG 99 HG2 0.06 -0.10 -0.20 -0.04 1.67 1.39 1ulfB1 ARG 99 HG3 0.23 0.04 -0.48 -0.04 1.67 1.42 1ulfB1 ARG 99 HD2 0.16 0.01 -0.20 -0.04 3.22 3.15 1ulfB1 ARG 99 HD3 0.00 0.00 -0.17 -0.04 3.22 3.02 1ulfB1 PHE 100 H 0.30 0.80 0.28 -0.55 8.34 9.17 1ulfB1 PHE 100 HA 0.04 0.21 1.09 -0.75 4.62 5.21 1ulfB1 PHE 100 HB2 0.10 0.01 0.09 -0.04 3.15 3.31 1ulfB1 PHE 100 HB3 -0.05 0.05 -0.07 -0.04 3.06 2.95 1ulfB1 PHE 100 HD2 0.11 0.10 -0.17 -0.04 7.28 7.29 1ulfB1 PHE 100 HE2 0.16 0.01 -0.13 -0.04 7.38 7.38 1ulfB1 PHE 100 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 1ulfB1 GLN 101 H 0.10 0.64 0.38 -0.55 8.47 9.04 1ulfB1 GLN 101 HA -0.39 0.30 1.02 -0.75 4.36 4.53 1ulfB1 GLN 101 HB2 0.19 -0.03 -0.01 -0.04 2.15 2.26 1ulfB1 GLN 101 HB3 0.09 -0.04 0.17 -0.04 2.02 2.19 1ulfB1 GLN 101 HG2 -0.20 0.02 -0.33 -0.04 2.40 1.85 1ulfB1 GLN 101 HG3 -0.66 -0.00 -0.06 -0.04 2.39 1.63 1ulfB1 GLN 101 HE21 0.06 0.01 -0.06 -0.04 6.97 6.94 1ulfB1 GLN 101 HE22 -0.06 -0.02 -0.08 -0.04 7.69 7.50 1ulfB1 ILE 102 H -0.33 0.76 0.37 -0.55 8.25 8.50 1ulfB1 ILE 102 HA -0.20 0.30 1.22 -0.75 4.18 4.74 1ulfB1 ILE 102 HB -0.25 -0.04 0.10 -0.04 1.89 1.67 1ulfB1 ILE 102 HG12 0.14 -0.01 -0.13 -0.04 1.49 1.45 1ulfB1 ILE 102 HG13 -0.11 0.02 -0.16 -0.04 1.21 0.91 1ulfB1 ILE 102 HG23 -0.42 -0.00 -0.19 -0.04 0.93 0.28 1ulfB1 ILE 102 HD13 -0.11 -0.03 -0.32 -0.04 0.88 0.37 1ulfB1 ARG 103 H -0.29 0.85 0.40 -0.55 8.46 8.87 1ulfB1 ARG 103 HA -0.29 0.16 1.02 -0.75 4.34 4.48 1ulfB1 ARG 103 HB2 -0.15 -0.05 0.12 -0.04 1.90 1.78 1ulfB1 ARG 103 HB3 -0.13 0.18 -0.06 -0.04 1.80 1.75 1ulfB1 ARG 103 HG2 -0.15 -0.11 -0.32 -0.04 1.67 1.05 1ulfB1 ARG 103 HG3 -0.08 -0.02 -0.10 -0.04 1.67 1.43 1ulfB1 ARG 103 HD2 -0.11 0.06 -0.09 -0.04 3.22 3.04 1ulfB1 ARG 103 HD3 -0.06 -0.12 -0.06 -0.04 3.22 2.93 1ulfB1 PHE 104 H -0.14 0.24 0.07 -0.55 8.34 7.95 1ulfB1 PHE 104 HA -0.17 0.25 0.90 -0.75 4.62 4.84 1ulfB1 PHE 104 HB2 -0.27 0.20 0.11 -0.04 3.15 3.15 1ulfB1 PHE 104 HB3 -0.62 -0.06 0.16 -0.04 3.06 2.50 1ulfB1 PHE 104 HD2 -0.09 0.14 0.01 -0.04 7.28 7.30 1ulfB1 PHE 104 HE2 0.25 -0.02 -0.11 -0.04 7.38 7.47 1ulfB1 PHE 104 HZ 0.19 -0.05 -0.14 -0.04 7.32 7.28 1ulfB1 ASP 105 H -0.16 0.12 0.32 -0.55 8.40 8.14 1ulfB1 ASP 105 HA -0.19 0.07 0.50 -0.75 4.63 4.25 1ulfB1 ASP 105 HB2 -0.53 0.03 0.22 -0.04 2.71 2.39 1ulfB1 ASP 105 HB3 -0.62 0.02 0.06 -0.04 2.70 2.11 1ulfB1 TYR 106 H -0.15 0.52 0.11 -0.55 8.29 8.22 1ulfB1 TYR 106 HA -0.03 0.18 0.95 -0.75 4.56 4.90 1ulfB1 TYR 106 HB2 -0.09 0.20 -0.12 -0.04 3.06 3.01 1ulfB1 TYR 106 HB3 -0.05 -0.08 0.05 -0.04 2.98 2.86 1ulfB1 TYR 106 HD2 -0.07 -0.03 -0.37 -0.04 7.15 6.64 1ulfB1 TYR 106 HE2 -0.05 0.03 -0.15 -0.04 6.85 6.64 1ulfB1 GLY 107 H 0.12 0.02 0.14 -0.55 8.43 8.17 1ulfB1 GLY 107 HA2 0.04 -0.06 0.37 -0.51 4.01 3.85 1ulfB1 GLY 107 HA3 0.06 0.19 0.65 -0.51 4.01 4.40 1ulfB1 THR 108 H 0.04 0.07 0.17 -0.55 8.28 8.01 1ulfB1 THR 108 HA 0.02 0.12 0.70 -0.75 4.39 4.48 1ulfB1 THR 108 HB 0.05 -0.03 0.15 -0.04 4.32 4.46 1ulfB1 THR 108 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 1ulfB1 SER 109 H 0.01 0.02 0.13 -0.55 8.46 8.08 1ulfB1 SER 109 HA -0.15 0.21 0.53 -0.75 4.49 4.33 1ulfB1 SER 109 HB2 -0.13 -0.07 -0.01 -0.04 3.95 3.70 1ulfB1 SER 109 HB3 -0.43 0.00 0.00 -0.04 3.93 3.46 1ulfB1 ILE 110 H -0.32 0.63 0.40 -0.55 8.25 8.41 1ulfB1 ILE 110 HA -0.11 0.16 0.88 -0.75 4.18 4.36 1ulfB1 ILE 110 HB -0.34 -0.05 0.15 -0.04 1.89 1.60 1ulfB1 ILE 110 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 1ulfB1 ILE 110 HG13 -0.03 0.03 -0.05 -0.04 1.21 1.12 1ulfB1 ILE 110 HG23 -0.71 -0.01 -0.20 -0.04 0.93 -0.03 1ulfB1 ILE 110 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 1ulfB1 TYR 111 H 0.07 0.21 0.14 -0.55 8.29 8.16 1ulfB1 TYR 111 HA 0.02 0.40 1.14 -0.75 4.56 5.38 1ulfB1 TYR 111 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 1ulfB1 TYR 111 HB3 -0.00 -0.02 -0.05 -0.04 2.98 2.87 1ulfB1 TYR 111 HD2 -0.01 0.02 -0.16 -0.04 7.15 6.96 1ulfB1 TYR 111 HE2 -0.06 0.00 -0.12 -0.04 6.85 6.63 1ulfB1 TYR 112 H 0.22 0.67 0.25 -0.55 8.29 8.88 1ulfB1 TYR 112 HA 0.04 0.15 0.92 -0.75 4.56 4.92 1ulfB1 TYR 112 HB2 -0.11 0.01 -0.13 -0.04 3.06 2.79 1ulfB1 TYR 112 HB3 0.15 -0.08 0.11 -0.04 2.98 3.12 1ulfB1 TYR 112 HD2 0.19 -0.06 -0.10 -0.04 7.15 7.14 1ulfB1 TYR 112 HE2 0.21 0.07 -0.11 -0.04 6.85 6.97 1ulfB1 ASN 113 H -0.17 0.16 0.11 -0.55 8.53 8.07 1ulfB1 ASN 113 HA -0.00 0.03 0.61 -0.75 4.76 4.65 1ulfB1 ASN 113 HB2 -0.14 -0.02 0.12 -0.04 2.88 2.80 1ulfB1 ASN 113 HB3 -0.06 0.13 0.11 -0.04 2.79 2.93 1ulfB1 ASN 113 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 1ulfB1 ASN 113 HD22 -0.06 0.01 0.04 -0.04 7.74 7.70 1ulfB1 LYS 114 H -0.01 0.43 0.18 -0.55 8.42 8.46 1ulfB1 LYS 114 HA 0.24 0.07 0.41 -0.75 4.32 4.29 1ulfB1 LYS 114 HB2 -0.01 0.05 -0.02 -0.04 1.87 1.85 1ulfB1 LYS 114 HB3 0.07 -0.06 -0.06 -0.04 1.79 1.69 1ulfB1 LYS 114 HG2 -0.09 0.02 -0.11 -0.04 1.46 1.24 1ulfB1 LYS 114 HG3 -0.20 -0.11 -0.46 -0.04 1.46 0.64 1ulfB1 LYS 114 HD2 -0.11 0.24 -0.01 -0.04 1.69 1.77 1ulfB1 LYS 114 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1ulfB1 LYS 114 HE2 -0.94 -0.00 -0.13 -0.04 2.99 1.88 1ulfB1 LYS 114 HE3 -0.52 -0.17 -0.25 -0.04 2.99 2.01 1ulfB1 ARG 115 H 0.19 0.01 0.21 -0.55 8.46 8.31 1ulfB1 ARG 115 HA 0.04 0.22 0.85 -0.75 4.34 4.70 1ulfB1 ARG 115 HB2 0.16 -0.01 -0.00 -0.04 1.90 2.01 1ulfB1 ARG 115 HB3 0.08 -0.04 0.06 -0.04 1.80 1.86 1ulfB1 ARG 115 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.53 1ulfB1 ARG 115 HG3 -0.02 0.17 -0.31 -0.04 1.67 1.48 1ulfB1 ARG 115 HD2 0.24 -0.05 -0.07 -0.04 3.22 3.30 1ulfB1 ARG 115 HD3 0.11 -0.05 -0.02 -0.04 3.22 3.21 1ulfB1 ILE 116 H 0.14 0.06 0.13 -0.55 8.25 8.03 1ulfB1 ILE 116 HA 0.06 0.16 0.81 -0.75 4.18 4.47 1ulfB1 ILE 116 HB 0.13 0.01 0.07 -0.04 1.89 2.06 1ulfB1 ILE 116 HG12 0.06 0.08 -0.16 -0.04 1.49 1.43 1ulfB1 ILE 116 HG13 0.11 -0.06 -0.53 -0.04 1.21 0.68 1ulfB1 ILE 116 HG23 0.06 -0.02 -0.20 -0.04 0.93 0.74 1ulfB1 ILE 116 HD13 0.06 -0.01 -0.31 -0.04 0.88 0.58 1ulfB1 LYS 117 H 0.05 0.19 0.00 -0.55 8.42 8.10 1ulfB1 LYS 117 HA 0.05 0.15 0.55 -0.75 4.32 4.31 1ulfB1 LYS 117 HB2 0.03 -0.02 0.21 -0.04 1.87 2.04 1ulfB1 LYS 117 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 1ulfB1 LYS 117 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.40 1ulfB1 LYS 117 HG3 0.02 0.02 -0.00 -0.04 1.46 1.45 1ulfB1 LYS 117 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 1ulfB1 LYS 117 HD3 0.03 -0.04 -0.29 -0.04 1.68 1.34 1ulfB1 LYS 117 HE2 0.02 0.02 -0.19 -0.04 2.99 2.79 1ulfB1 LYS 117 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1ulfB1 GLU 118 H 0.09 0.66 0.29 -0.55 8.60 9.09 1ulfB1 GLU 118 HA 0.06 0.09 0.61 -0.75 4.29 4.29 1ulfB1 GLU 118 HB2 0.09 -0.02 -0.12 -0.04 2.09 2.00 1ulfB1 GLU 118 HB3 0.07 -0.02 0.11 -0.04 1.99 2.10 1ulfB1 GLU 118 HG2 0.04 0.11 0.01 -0.04 2.34 2.46 1ulfB1 GLU 118 HG3 0.05 -0.08 -0.68 -0.04 2.34 1.60 1ulfB1 ASN 119 H 0.08 0.08 0.16 -0.55 8.53 8.30 1ulfB1 ASN 119 HA 0.16 0.22 0.82 -0.75 4.76 5.20 1ulfB1 ASN 119 HB2 0.08 -0.09 0.01 -0.04 2.88 2.84 1ulfB1 ASN 119 HB3 0.12 0.17 -0.09 -0.04 2.79 2.95 1ulfB1 ASN 119 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 1ulfB1 ASN 119 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 1ulfB1 ALA 120 H 0.31 0.51 0.26 -0.55 8.40 8.94 1ulfB1 ALA 120 HA 0.16 0.10 0.60 -0.75 4.34 4.44 1ulfB1 ALA 120 HB3 0.33 0.02 0.05 -0.04 1.41 1.77 1ulfB1 ALA 121 H 0.08 0.52 0.41 -0.55 8.40 8.86 1ulfB1 ALA 121 HA 0.07 0.15 0.75 -0.75 4.34 4.55 1ulfB1 ALA 121 HB3 0.04 0.00 -0.03 -0.04 1.41 1.38 1ulfB1 ALA 122 H 0.00 0.37 0.24 -0.55 8.40 8.47 1ulfB1 ALA 122 HA -0.12 0.16 0.79 -0.75 4.34 4.43 1ulfB1 ALA 122 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.25 1ulfB1 ILE 123 H -0.19 0.47 0.31 -0.55 8.25 8.28 1ulfB1 ILE 123 HA -0.43 0.29 1.11 -0.75 4.18 4.40 1ulfB1 ILE 123 HB -0.33 -0.06 0.12 -0.04 1.89 1.58 1ulfB1 ILE 123 HG12 -1.06 0.04 -0.14 -0.04 1.49 0.29 1ulfB1 ILE 123 HG13 -0.44 -0.08 -0.28 -0.04 1.21 0.37 1ulfB1 ILE 123 HG23 -0.58 0.02 -0.09 -0.04 0.93 0.24 1ulfB1 ILE 123 HD13 -0.54 0.01 -0.12 -0.04 0.88 0.20 1ulfB1 ALA 124 H -0.09 0.61 0.36 -0.55 8.40 8.74 1ulfB1 ALA 124 HA 0.03 0.25 1.16 -0.75 4.34 5.04 1ulfB1 ALA 124 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 1ulfB1 TYR 125 H 0.10 0.72 0.30 -0.55 8.29 8.86 1ulfB1 TYR 125 HA -0.42 0.30 1.01 -0.75 4.56 4.70 1ulfB1 TYR 125 HB2 0.11 0.00 -0.20 -0.04 3.06 2.93 1ulfB1 TYR 125 HB3 -0.00 0.15 -0.01 -0.04 2.98 3.08 1ulfB1 TYR 125 HD2 -0.37 0.19 -0.22 -0.04 7.15 6.71 1ulfB1 TYR 125 HE2 -0.07 0.02 -0.06 -0.04 6.85 6.70 1ulfB1 ASN 126 H -0.11 0.75 0.31 -0.55 8.53 8.93 1ulfB1 ASN 126 HA -0.18 0.09 1.14 -0.75 4.76 5.05 1ulfB1 ASN 126 HB2 -0.04 -0.03 0.02 -0.04 2.88 2.79 1ulfB1 ASN 126 HB3 -0.06 0.01 -0.02 -0.04 2.79 2.68 1ulfB1 ASN 126 HD21 0.05 0.04 -0.19 -0.04 7.03 6.88 1ulfB1 ASN 126 HD22 0.07 -0.02 -0.18 -0.04 7.74 7.57 1ulfB1 ALA 127 H -0.19 0.30 0.17 -0.55 8.40 8.13 1ulfB1 ALA 127 HA -0.14 0.17 0.51 -0.75 4.34 4.13 1ulfB1 ALA 127 HB3 -0.20 0.03 0.03 -0.04 1.41 1.23 1ulfB1 GLU 128 H -0.11 0.20 0.14 -0.55 8.60 8.29 1ulfB1 GLU 128 HA -0.09 0.18 0.70 -0.75 4.29 4.32 1ulfB1 GLU 128 HB2 -0.08 -0.02 0.13 -0.04 2.09 2.08 1ulfB1 GLU 128 HB3 -0.08 0.04 -0.01 -0.04 1.99 1.91 1ulfB1 GLU 128 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 1ulfB1 GLU 128 HG3 -0.06 0.03 0.07 -0.04 2.34 2.35 1ulfB1 ASN 129 H -0.12 0.02 -0.12 -0.55 8.53 7.77 1ulfB1 ASN 129 HA -0.09 0.20 0.61 -0.75 4.76 4.72 1ulfB1 ASN 129 HB2 -0.08 0.07 -0.12 -0.04 2.88 2.71 1ulfB1 ASN 129 HB3 -0.10 -0.12 0.13 -0.04 2.79 2.66 1ulfB1 ASN 129 HD21 -0.08 -0.01 -0.08 -0.04 7.03 6.82 1ulfB1 ASN 129 HD22 -0.08 0.03 0.03 -0.04 7.74 7.69 1ulfB1 SER 130 H -0.13 0.17 -0.21 -0.55 8.46 7.75 1ulfB1 SER 130 HA -0.18 -0.00 0.26 -0.75 4.49 3.82 1ulfB1 SER 130 HB2 -0.15 -0.03 -0.02 -0.04 3.95 3.71 1ulfB1 SER 130 HB3 -0.04 0.17 -0.04 -0.04 3.93 3.98 1ulfB1 LEU 131 H -0.41 0.10 0.16 -0.55 8.37 7.68 1ulfB1 LEU 131 HA -0.43 0.22 0.60 -0.75 4.35 3.98 1ulfB1 LEU 131 HB2 -0.76 -0.03 0.16 -0.04 1.64 0.97 1ulfB1 LEU 131 HB3 -1.42 -0.01 -0.05 -0.04 1.64 0.11 1ulfB1 LEU 131 HG -0.35 -0.03 0.01 -0.04 1.64 1.22 1ulfB1 LEU 131 HD13 -0.33 0.09 -0.06 -0.04 0.93 0.59 1ulfB1 LEU 131 HD23 -0.32 -0.00 -0.03 -0.04 0.89 0.50 1ulfB1 PHE 132 H -0.18 -0.06 -0.17 -0.55 8.34 7.39 1ulfB1 PHE 132 HA 0.07 0.32 0.80 -0.75 4.62 5.06 1ulfB1 PHE 132 HB2 0.17 0.04 -0.05 -0.04 3.15 3.26 1ulfB1 PHE 132 HB3 0.09 -0.06 0.13 -0.04 3.06 3.17 1ulfB1 PHE 132 HD2 0.17 0.13 -0.12 -0.04 7.28 7.42 1ulfB1 PHE 132 HE2 0.04 0.01 -0.12 -0.04 7.38 7.27 1ulfB1 PHE 132 HZ -0.99 0.01 -0.11 -0.04 7.32 6.19 1ulfB1 SER 133 H 0.25 0.05 0.12 -0.55 8.46 8.34 1ulfB1 SER 133 HA 0.11 0.12 0.46 -0.75 4.49 4.43 1ulfB1 SER 133 HB2 0.07 0.07 0.04 -0.04 3.95 4.09 1ulfB1 SER 133 HB3 0.10 -0.03 0.00 -0.04 3.93 3.95 1ulfB1 SER 134 H 0.08 0.23 0.10 -0.55 8.46 8.32 1ulfB1 SER 134 HA 0.17 0.08 0.81 -0.75 4.49 4.80 1ulfB1 SER 134 HB2 0.05 0.02 -0.05 -0.04 3.95 3.94 1ulfB1 SER 134 HB3 0.08 0.03 0.15 -0.04 3.93 4.15 1ulfB1 PRO 135 HA -0.04 0.08 0.33 -0.51 4.44 4.30 1ulfB1 PRO 135 HB2 -0.36 0.04 -0.26 -0.04 2.28 1.66 1ulfB1 PRO 135 HB3 -1.76 -0.05 -0.38 -0.04 2.02 -0.21 1ulfB1 PRO 135 HG2 -0.21 0.04 -0.27 -0.04 2.03 1.56 1ulfB1 PRO 135 HG3 -0.69 0.02 -0.08 -0.04 2.03 1.23 1ulfB1 PRO 135 HD2 -0.15 0.08 0.17 -0.04 3.68 3.75 1ulfB1 PRO 135 HD3 -0.37 0.09 0.17 -0.04 3.65 3.50 1ulfB1 VAL 136 H 0.00 0.44 0.22 -0.55 8.24 8.36 1ulfB1 VAL 136 HA 0.00 0.10 0.86 -0.75 4.13 4.34 1ulfB1 VAL 136 HB -0.13 0.07 -0.07 -0.04 2.12 1.94 1ulfB1 VAL 136 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 1ulfB1 VAL 136 HG23 -0.07 0.02 -0.04 -0.04 0.95 0.83 1ulfB1 THR 137 H -0.03 0.73 0.37 -0.55 8.28 8.79 1ulfB1 THR 137 HA -0.03 0.12 0.81 -0.75 4.39 4.54 1ulfB1 THR 137 HB -0.03 0.04 0.20 -0.04 4.32 4.50 1ulfB1 THR 137 HG23 -0.06 -0.00 -0.13 -0.04 1.22 0.99 1ulfB1 VAL 138 H -0.09 0.64 0.39 -0.55 8.24 8.63 1ulfB1 VAL 138 HA -0.06 0.39 1.10 -0.75 4.13 4.81 1ulfB1 VAL 138 HB 0.01 -0.08 0.08 -0.04 2.12 2.09 1ulfB1 VAL 138 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.55 1ulfB1 VAL 138 HG23 -0.11 0.01 -0.30 -0.04 0.95 0.52 1ulfB1 ASP 139 H -0.01 0.52 0.26 -0.55 8.40 8.62 1ulfB1 ASP 139 HA -0.05 0.31 0.97 -0.75 4.63 5.10 1ulfB1 ASP 139 HB2 0.03 -0.03 0.21 -0.04 2.71 2.87 1ulfB1 ASP 139 HB3 -0.17 0.06 -0.03 -0.04 2.70 2.52 1ulfB1 VAL 140 H 0.02 0.81 0.32 -0.55 8.24 8.84 1ulfB1 VAL 140 HA 0.15 0.32 1.23 -0.75 4.13 5.08 1ulfB1 VAL 140 HB 0.27 -0.00 0.13 -0.04 2.12 2.48 1ulfB1 VAL 140 HG13 0.32 -0.02 -0.21 -0.04 0.97 1.03 1ulfB1 VAL 140 HG23 0.06 -0.03 -0.17 -0.04 0.95 0.77 1ulfB1 HIS 141 H 0.24 0.73 0.42 -0.55 8.41 9.26 1ulfB1 HIS 141 HA 0.05 0.18 0.89 -0.75 4.63 5.00 1ulfB1 HIS 141 HB2 0.03 -0.08 0.07 -0.04 3.26 3.24 1ulfB1 HIS 141 HB3 0.01 0.14 0.11 -0.04 3.20 3.42 1ulfB1 HIS 141 HD2 0.05 0.09 -0.07 -0.04 6.97 6.99 1ulfB1 HIS 141 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.64 1ulfB1 GLY 142 H 0.09 0.19 0.19 -0.55 8.43 8.35 1ulfB1 GLY 142 HA2 0.01 0.09 0.55 -0.51 4.01 4.15 1ulfB1 GLY 142 HA3 0.03 -0.00 0.32 -0.51 4.01 3.84 1ulfB1 LEU 143 H 0.08 0.16 -0.15 -0.55 8.37 7.91 1ulfB1 LEU 143 HA -0.02 0.35 0.40 -0.75 4.35 4.32 1ulfB1 LEU 143 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.65 1ulfB1 LEU 143 HB3 -0.01 0.12 -0.24 -0.04 1.64 1.48 1ulfB1 LEU 143 HG 0.00 0.18 -0.26 -0.04 1.64 1.52 1ulfB1 LEU 143 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1ulfB1 LEU 143 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 1ulfB1 LEU 144 H -0.03 0.11 0.11 -0.55 8.37 8.02 1ulfB1 LEU 144 HA -0.12 0.06 0.37 -0.75 4.35 3.91 1ulfB1 LEU 144 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 1ulfB1 LEU 144 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 1ulfB1 LEU 144 HG -0.07 0.25 -0.10 -0.04 1.64 1.68 1ulfB1 LEU 144 HD13 -0.07 -0.01 -0.00 -0.04 0.93 0.80 1ulfB1 LEU 144 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 1ulfB1 PRO 145 HA -0.03 0.11 0.63 -0.51 4.44 4.64 1ulfB1 PRO 145 HB2 -0.03 0.07 0.07 -0.04 2.28 2.35 1ulfB1 PRO 145 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1ulfB1 PRO 145 HG2 -0.17 0.07 -0.06 -0.04 2.03 1.83 1ulfB1 PRO 145 HG3 -0.51 -0.00 0.03 -0.04 2.03 1.51 1ulfB1 PRO 145 HD2 -0.26 0.03 0.18 -0.04 3.68 3.59 1ulfB1 PRO 145 HD3 -0.49 0.15 0.18 -0.04 3.65 3.46 1ulfB1 PRO 146 HA -0.02 -0.01 0.41 -0.51 4.44 4.30 1ulfB1 PRO 146 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.26 1ulfB1 PRO 146 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1ulfB1 PRO 146 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 1ulfB1 PRO 146 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1ulfB1 PRO 146 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1ulfB1 PRO 146 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 1ulfB1 LEU 147 H -0.02 0.05 0.16 -0.55 8.37 8.01 1ulfB1 LEU 147 HA -0.03 0.22 0.81 -0.75 4.35 4.60 1ulfB1 LEU 147 HB2 -0.02 -0.07 0.04 -0.04 1.64 1.55 1ulfB1 LEU 147 HB3 -0.02 0.10 0.05 -0.04 1.64 1.72 1ulfB1 LEU 147 HG -0.03 -0.00 0.01 -0.04 1.64 1.57 1ulfB1 LEU 147 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1ulfB1 LEU 147 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 1ulfB1 PRO 148 HA -0.01 0.11 0.53 -0.51 4.44 4.56 1ulfB1 PRO 148 HB2 -0.01 -0.14 0.05 -0.04 2.28 2.15 1ulfB1 PRO 148 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 1ulfB1 PRO 148 HG2 -0.01 0.04 -0.01 -0.04 2.03 2.01 1ulfB1 PRO 148 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1ulfB1 PRO 148 HD2 -0.02 0.11 0.20 -0.04 3.68 3.93 1ulfB1 PRO 148 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 1ulfB1 PRO 149 HA -0.01 0.12 0.39 -0.51 4.44 4.43 1ulfB1 PRO 149 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 1ulfB1 PRO 149 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1ulfB1 PRO 149 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 1ulfB1 PRO 149 HG3 -0.00 0.04 0.06 -0.04 2.03 2.08 1ulfB1 PRO 149 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 1ulfB1 PRO 149 HD3 -0.00 0.16 0.18 -0.04 3.65 3.95 1ulfB1 ALA 150 H -0.00 -0.01 -0.45 -0.55 8.40 7.38 1ulfB1 ALA 150 HA -0.00 0.20 0.35 -0.75 4.34 4.14 1ulfB1 ALA 150 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29