============================================================================= 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. PHE 3 1.000 10.447 15.592 17.731 -99.200 -91.000 TYR 21 0.840 -2.085 25.879 15.460 -99.200 -91.000 TYR 24 0.840 -8.120 26.642 15.580 -99.200 -91.000 TYR 45 0.840 -10.527 20.435 3.278 -99.200 -91.000 HIS 47 0.900 -0.449 18.320 7.580 -99.200 -91.000 TYR 51 0.840 0.100 14.013 6.900 -99.200 -91.000 TYR 64 0.840 9.161 14.873 8.052 -99.200 -91.000 TYR 66 0.840 11.773 20.220 10.363 -99.200 -91.000 TRP 68 1.040 14.844 27.752 12.192 -99.200 -91.000 TRP6 68 1.020 12.598 28.243 11.693 -99.200 -91.000 TYR 103 0.840 -5.406 29.800 17.497 -99.200 -91.000 TYR 107 0.840 -13.511 28.638 15.360 -99.200 -91.000 TYR 109 0.840 -7.880 23.511 24.876 -99.200 -91.000 TYR 111 0.840 -12.297 18.611 24.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxsB1 SER 1 HA 0.07 0.16 -0.11 -0.75 4.49 3.87 1xxsB1 SER 1 HB2 0.05 0.18 -0.19 -0.04 3.95 3.95 1xxsB1 SER 1 HB3 0.03 0.04 -0.77 -0.04 3.93 3.19 1xxsB1 LEU 2 H 0.09 0.44 0.19 -0.55 8.37 8.55 1xxsB1 LEU 2 HA 0.12 0.09 0.39 -0.75 4.35 4.19 1xxsB1 LEU 2 HB2 0.10 0.03 0.12 -0.04 1.64 1.85 1xxsB1 LEU 2 HB3 0.09 -0.03 -0.08 -0.04 1.64 1.58 1xxsB1 LEU 2 HG 0.10 0.04 0.11 -0.04 1.64 1.85 1xxsB1 LEU 2 HD13 0.07 0.00 0.01 -0.04 0.93 0.98 1xxsB1 LEU 2 HD23 0.11 0.01 0.01 -0.04 0.89 0.97 1xxsB1 PHE 3 H 0.21 0.16 -0.28 -0.55 8.34 7.87 1xxsB1 PHE 3 HA 0.01 0.07 0.51 -0.75 4.62 4.46 1xxsB1 PHE 3 HB2 -0.00 0.02 0.06 -0.04 3.15 3.19 1xxsB1 PHE 3 HB3 -0.02 0.03 0.06 -0.04 3.06 3.08 1xxsB1 PHE 3 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 1xxsB1 PHE 3 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.28 1xxsB1 PHE 3 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 1xxsB1 GLU 4 H 0.08 0.36 -0.22 -0.55 8.60 8.28 1xxsB1 GLU 4 HA -0.07 0.02 0.30 -0.75 4.29 3.77 1xxsB1 GLU 4 HB2 -0.20 0.31 0.15 -0.04 2.09 2.31 1xxsB1 GLU 4 HB3 -0.06 -0.05 -0.03 -0.04 1.99 1.81 1xxsB1 GLU 4 HG2 -0.89 0.05 0.08 -0.04 2.34 1.54 1xxsB1 GLU 4 HG3 0.01 -0.04 0.06 -0.04 2.34 2.33 1xxsB1 LEU 5 H 0.06 0.57 -0.11 -0.55 8.37 8.34 1xxsB1 LEU 5 HA 0.01 0.01 0.32 -0.75 4.35 3.94 1xxsB1 LEU 5 HB2 0.18 0.09 0.04 -0.04 1.64 1.91 1xxsB1 LEU 5 HB3 0.08 0.05 0.11 -0.04 1.64 1.84 1xxsB1 LEU 5 HG -0.03 -0.03 -0.22 -0.04 1.64 1.31 1xxsB1 LEU 5 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.71 1xxsB1 LEU 5 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 1xxsB1 GLY 6 H -0.06 0.53 -0.24 -0.55 8.43 8.11 1xxsB1 GLY 6 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 1xxsB1 GLY 6 HA3 -0.06 0.04 0.31 -0.51 4.01 3.79 1xxsB1 LYS 7 H -0.27 0.52 -0.21 -0.55 8.42 7.91 1xxsB1 LYS 7 HA -0.18 0.00 0.48 -0.75 4.32 3.87 1xxsB1 LYS 7 HB2 -0.58 0.09 0.15 -0.04 1.87 1.48 1xxsB1 LYS 7 HB3 -0.12 0.10 0.11 -0.04 1.79 1.83 1xxsB1 LYS 7 HG2 -0.11 -0.03 -0.11 -0.04 1.46 1.18 1xxsB1 LYS 7 HG3 -0.21 -0.04 0.06 -0.04 1.46 1.23 1xxsB1 LYS 7 HD2 -0.34 -0.01 -0.01 -0.04 1.69 1.30 1xxsB1 LYS 7 HD3 -0.17 0.01 -0.02 -0.04 1.68 1.46 1xxsB1 LYS 7 HE2 -0.16 -0.01 -0.05 -0.04 2.99 2.73 1xxsB1 LYS 7 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.77 1xxsB1 MET 8 H -0.09 0.57 -0.19 -0.55 8.47 8.21 1xxsB1 MET 8 HA -0.04 -0.01 0.33 -0.75 4.52 4.05 1xxsB1 MET 8 HB2 -0.13 0.16 0.12 -0.04 2.15 2.25 1xxsB1 MET 8 HB3 -0.12 -0.06 -0.04 -0.04 2.03 1.76 1xxsB1 MET 8 HG2 -0.68 -0.08 -0.06 -0.04 2.63 1.78 1xxsB1 MET 8 HG3 -0.35 0.24 -0.02 -0.04 2.56 2.38 1xxsB1 MET 8 HE3 -0.39 0.01 -0.12 -0.04 2.10 1.55 1xxsB1 ILE 9 H -0.10 0.58 -0.11 -0.55 8.25 8.07 1xxsB1 ILE 9 HA -0.11 0.02 0.53 -0.75 4.18 3.87 1xxsB1 ILE 9 HB -0.07 0.10 0.14 -0.04 1.89 2.02 1xxsB1 ILE 9 HG12 -0.26 -0.04 -0.02 -0.04 1.49 1.13 1xxsB1 ILE 9 HG13 -0.16 0.14 0.06 -0.04 1.21 1.21 1xxsB1 ILE 9 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 1xxsB1 ILE 9 HD13 -0.20 -0.02 -0.11 -0.04 0.88 0.51 1xxsB1 LEU 10 H -0.08 0.52 -0.17 -0.55 8.37 8.10 1xxsB1 LEU 10 HA -0.04 0.18 0.46 -0.75 4.35 4.19 1xxsB1 LEU 10 HB2 -0.07 -0.02 0.14 -0.04 1.64 1.65 1xxsB1 LEU 10 HB3 -0.12 0.12 0.17 -0.04 1.64 1.77 1xxsB1 LEU 10 HG -0.12 0.00 -0.27 -0.04 1.64 1.22 1xxsB1 LEU 10 HD13 -0.05 -0.04 -0.21 -0.04 0.93 0.58 1xxsB1 LEU 10 HD23 -0.09 -0.02 -0.03 -0.04 0.89 0.70 1xxsB1 GLN 11 H -0.15 0.49 -0.22 -0.55 8.47 8.04 1xxsB1 GLN 11 HA -0.32 0.01 0.34 -0.75 4.36 3.64 1xxsB1 GLN 11 HB2 -0.21 0.10 0.15 -0.04 2.15 2.15 1xxsB1 GLN 11 HB3 -1.02 -0.07 -0.06 -0.04 2.02 0.83 1xxsB1 GLN 11 HG2 -0.70 -0.06 -0.00 -0.04 2.40 1.59 1xxsB1 GLN 11 HG3 -0.30 0.20 0.08 -0.04 2.39 2.33 1xxsB1 GLN 11 HE21 -0.22 -0.06 -0.09 -0.04 6.97 6.55 1xxsB1 GLN 11 HE22 -0.75 -0.01 -0.05 -0.04 7.69 6.85 1xxsB1 GLU 12 H -0.02 0.48 -0.12 -0.55 8.60 8.39 1xxsB1 GLU 12 HA 0.18 0.06 0.43 -0.75 4.29 4.21 1xxsB1 GLU 12 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1xxsB1 GLU 12 HB3 0.03 -0.04 -0.04 -0.04 1.99 1.90 1xxsB1 GLU 12 HG2 0.15 0.00 -0.04 -0.04 2.34 2.41 1xxsB1 GLU 12 HG3 0.03 -0.13 -0.30 -0.04 2.34 1.89 1xxsB1 THR 13 H -0.01 0.50 -0.09 -0.55 8.28 8.13 1xxsB1 THR 13 HA 0.01 0.17 0.64 -0.75 4.39 4.46 1xxsB1 THR 13 HB 0.03 -0.04 -0.01 -0.04 4.32 4.25 1xxsB1 THR 13 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.07 1xxsB1 GLY 15 H -0.03 0.56 -0.03 -0.55 8.43 8.38 1xxsB1 GLY 15 HA2 -0.04 0.09 0.33 -0.51 4.01 3.88 1xxsB1 GLY 15 HA3 -0.02 0.04 0.54 -0.51 4.01 4.05 1xxsB1 LYS 16 H -0.01 0.10 -0.18 -0.55 8.42 7.76 1xxsB1 LYS 16 HA -0.07 0.14 0.72 -0.75 4.32 4.35 1xxsB1 LYS 16 HB2 -0.02 -0.02 -0.11 -0.04 1.87 1.68 1xxsB1 LYS 16 HB3 -0.20 -0.02 -0.09 -0.04 1.79 1.44 1xxsB1 LYS 16 HG2 -0.09 0.19 -0.29 -0.04 1.46 1.23 1xxsB1 LYS 16 HG3 -0.26 -0.02 -0.09 -0.04 1.46 1.05 1xxsB1 LYS 16 HD2 -0.25 -0.06 -0.04 -0.04 1.69 1.30 1xxsB1 LYS 16 HD3 -0.12 0.03 -0.07 -0.04 1.68 1.49 1xxsB1 LYS 16 HE2 -0.10 0.11 -0.06 -0.04 2.99 2.90 1xxsB1 LYS 16 HE3 -0.20 -0.03 -0.03 -0.04 2.99 2.69 1xxsB1 ASN 17 H -0.06 0.15 0.09 -0.55 8.53 8.16 1xxsB1 ASN 17 HA -0.02 0.13 0.50 -0.75 4.76 4.62 1xxsB1 ASN 17 HB2 -0.02 0.11 0.14 -0.04 2.88 3.06 1xxsB1 ASN 17 HB3 -0.04 -0.03 0.16 -0.04 2.79 2.85 1xxsB1 ASN 17 HD21 0.02 0.02 0.00 -0.04 7.03 7.04 1xxsB1 ASN 17 HD22 0.01 0.08 0.03 -0.04 7.74 7.81 1xxsB1 PRO 18 HA 0.19 0.10 0.30 -0.51 4.44 4.52 1xxsB1 PRO 18 HB2 0.05 0.00 -0.02 -0.04 2.28 2.27 1xxsB1 PRO 18 HB3 0.05 0.08 0.08 -0.04 2.02 2.19 1xxsB1 PRO 18 HG2 -0.00 -0.07 0.11 -0.04 2.03 2.03 1xxsB1 PRO 18 HG3 -0.03 0.30 0.12 -0.04 2.03 2.38 1xxsB1 PRO 18 HD2 -0.01 -0.00 0.24 -0.04 3.68 3.87 1xxsB1 PRO 18 HD3 -0.02 0.33 0.31 -0.04 3.65 4.24 1xxsB1 ALA 19 H 0.03 0.15 -0.08 -0.55 8.40 7.95 1xxsB1 ALA 19 HA 0.06 0.11 0.37 -0.75 4.34 4.13 1xxsB1 ALA 19 HB3 0.05 0.02 0.02 -0.04 1.41 1.47 1xxsB1 LYS 20 H 0.02 0.02 -0.30 -0.55 8.42 7.60 1xxsB1 LYS 20 HA 0.09 0.12 0.44 -0.75 4.32 4.21 1xxsB1 LYS 20 HB2 0.07 -0.00 0.03 -0.04 1.87 1.93 1xxsB1 LYS 20 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1xxsB1 LYS 20 HG2 -0.05 0.05 -0.30 -0.04 1.46 1.11 1xxsB1 LYS 20 HG3 0.08 0.02 -0.07 -0.04 1.46 1.45 1xxsB1 LYS 20 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.67 1xxsB1 LYS 20 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1xxsB1 LYS 20 HE2 0.04 0.01 -0.05 -0.04 2.99 2.96 1xxsB1 LYS 20 HE3 0.11 0.00 -0.03 -0.04 2.99 3.03 1xxsB1 SER 21 H -0.12 0.56 -0.14 -0.55 8.46 8.21 1xxsB1 SER 21 HA -0.19 0.08 0.47 -0.75 4.49 4.10 1xxsB1 SER 21 HB2 -0.44 0.15 -0.04 -0.04 3.95 3.58 1xxsB1 SER 21 HB3 -1.28 -0.02 -0.10 -0.04 3.93 2.49 1xxsB1 TYR 22 H -0.02 0.32 -0.20 -0.55 8.29 7.84 1xxsB1 TYR 22 HA 0.10 0.16 0.82 -0.75 4.56 4.88 1xxsB1 TYR 22 HB2 -0.02 0.10 -0.04 -0.04 3.06 3.06 1xxsB1 TYR 22 HB3 -0.02 -0.04 0.02 -0.04 2.98 2.89 1xxsB1 TYR 22 HD2 -0.16 -0.00 -0.09 -0.04 7.15 6.86 1xxsB1 TYR 22 HE2 -0.12 -0.02 -0.13 -0.04 6.85 6.54 1xxsB1 GLY 23 H 0.06 0.33 -0.04 -0.55 8.43 8.23 1xxsB1 GLY 23 HA2 0.09 -0.04 0.29 -0.51 4.01 3.84 1xxsB1 GLY 23 HA3 0.07 0.07 0.41 -0.51 4.01 4.04 1xxsB1 VAL 24 H 0.04 0.14 -0.29 -0.55 8.24 7.57 1xxsB1 VAL 24 HA 0.02 0.30 0.76 -0.75 4.13 4.46 1xxsB1 VAL 24 HB -0.07 0.03 0.13 -0.04 2.12 2.17 1xxsB1 VAL 24 HG13 -0.15 -0.03 -0.13 -0.04 0.97 0.62 1xxsB1 VAL 24 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.67 1xxsB1 TYR 25 H 0.18 0.21 -0.36 -0.55 8.29 7.77 1xxsB1 TYR 25 HA -0.05 0.33 0.56 -0.75 4.56 4.65 1xxsB1 TYR 25 HB2 0.00 0.15 0.18 -0.04 3.06 3.36 1xxsB1 TYR 25 HB3 0.13 -0.09 0.12 -0.04 2.98 3.10 1xxsB1 TYR 25 HD2 -0.09 0.07 -0.23 -0.04 7.15 6.87 1xxsB1 TYR 25 HE2 -0.85 -0.13 -0.09 -0.04 6.85 5.73 1xxsB1 GLY 26 H -0.32 0.53 0.33 -0.55 8.43 8.42 1xxsB1 GLY 26 HA2 -0.33 0.01 0.38 -0.51 4.01 3.55 1xxsB1 GLY 26 HA3 -0.07 -0.21 0.23 -0.51 4.01 3.45 1xxsB1 CYS 27 H -0.04 -0.10 0.20 -0.55 8.50 8.01 1xxsB1 CYS 27 HA -0.01 0.27 0.60 -0.75 4.58 4.69 1xxsB1 CYS 27 HB2 -0.01 -0.01 -0.11 -0.04 2.97 2.79 1xxsB1 CYS 27 HB3 0.01 0.00 -0.08 -0.04 2.97 2.86 1xxsB1 ASN 28 H 0.06 -0.15 0.01 -0.55 8.53 7.90 1xxsB1 ASN 28 HA 0.04 0.47 1.00 -0.75 4.76 5.52 1xxsB1 ASN 28 HB2 0.09 -0.05 0.06 -0.04 2.88 2.94 1xxsB1 ASN 28 HB3 0.07 -0.02 -0.26 -0.04 2.79 2.54 1xxsB1 ASN 28 HD21 0.18 0.45 -0.34 -0.04 7.03 7.29 1xxsB1 ASN 28 HD22 0.08 -0.26 -0.18 -0.04 7.74 7.33 1xxsB1 CYS 29 H 0.11 0.05 0.04 -0.55 8.50 8.16 1xxsB1 CYS 29 HA 0.05 -0.06 0.39 -0.75 4.58 4.21 1xxsB1 CYS 29 HB2 0.25 0.27 0.19 -0.04 2.97 3.64 1xxsB1 CYS 29 HB3 0.18 0.10 0.08 -0.04 2.97 3.28 1xxsB1 GLY 30 H 0.06 -0.01 0.16 -0.55 8.43 8.09 1xxsB1 GLY 30 HA2 0.07 -0.19 0.28 -0.51 4.01 3.66 1xxsB1 GLY 30 HA3 0.08 0.21 0.42 -0.51 4.01 4.20 1xxsB1 VAL 31 H 0.05 0.43 0.31 -0.55 8.24 8.47 1xxsB1 VAL 31 HA 0.05 -0.09 0.32 -0.75 4.13 3.65 1xxsB1 VAL 31 HB 0.04 -0.08 0.06 -0.04 2.12 2.10 1xxsB1 VAL 31 HG13 0.05 -0.02 0.10 -0.04 0.97 1.06 1xxsB1 VAL 31 HG23 0.03 0.06 0.03 -0.04 0.95 1.02 1xxsB1 GLY 32 H 0.04 -0.07 0.15 -0.55 8.43 8.01 1xxsB1 GLY 32 HA2 0.03 -0.12 0.30 -0.51 4.01 3.72 1xxsB1 GLY 32 HA3 0.03 0.15 0.43 -0.51 4.01 4.11 1xxsB1 GLY 33 H 0.01 0.06 0.06 -0.55 8.43 8.01 1xxsB1 GLY 33 HA2 -0.00 0.10 0.60 -0.51 4.01 4.20 1xxsB1 GLY 33 HA3 -0.00 -0.07 0.37 -0.51 4.01 3.80 1xxsB1 ARG 34 H -0.05 -0.01 0.16 -0.55 8.46 8.01 1xxsB1 ARG 34 HA -0.01 0.26 0.91 -0.75 4.34 4.74 1xxsB1 ARG 34 HB2 -0.15 -0.07 0.07 -0.04 1.90 1.71 1xxsB1 ARG 34 HB3 -0.18 0.02 0.13 -0.04 1.80 1.72 1xxsB1 ARG 34 HG2 -0.18 0.05 0.05 -0.04 1.67 1.56 1xxsB1 ARG 34 HG3 -0.14 -0.05 -0.01 -0.04 1.67 1.42 1xxsB1 ARG 34 HD2 -0.86 0.01 0.02 -0.04 3.22 2.35 1xxsB1 ARG 34 HD3 -0.32 -0.06 -0.09 -0.04 3.22 2.71 1xxsB1 GLY 35 H 0.09 0.23 0.09 -0.55 8.43 8.30 1xxsB1 GLY 35 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 1xxsB1 GLY 35 HA3 0.04 0.11 0.28 -0.51 4.01 3.92 1xxsB1 LYS 36 H 0.04 0.54 -0.04 -0.55 8.42 8.40 1xxsB1 LYS 36 HA 0.04 0.04 0.50 -0.75 4.32 4.16 1xxsB1 LYS 36 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1xxsB1 LYS 36 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.69 1xxsB1 LYS 36 HG2 -0.05 0.02 0.05 -0.04 1.46 1.45 1xxsB1 LYS 36 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.36 1xxsB1 LYS 36 HD2 -0.05 0.01 -0.31 -0.04 1.69 1.31 1xxsB1 LYS 36 HD3 -0.06 0.03 -0.06 -0.04 1.68 1.55 1xxsB1 LYS 36 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1xxsB1 LYS 36 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1xxsB1 PRO 37 HA -0.02 -0.06 0.35 -0.51 4.44 4.20 1xxsB1 PRO 37 HB2 -0.11 0.02 -0.07 -0.04 2.28 2.08 1xxsB1 PRO 37 HB3 -0.06 -0.05 -0.29 -0.04 2.02 1.59 1xxsB1 PRO 37 HG2 -0.36 0.02 0.06 -0.04 2.03 1.71 1xxsB1 PRO 37 HG3 -0.50 0.07 0.07 -0.04 2.03 1.62 1xxsB1 PRO 37 HD2 -0.18 0.07 0.19 -0.04 3.68 3.72 1xxsB1 PRO 37 HD3 -0.14 0.25 0.30 -0.04 3.65 4.02 1xxsB1 LYS 38 H -0.12 -0.04 0.23 -0.55 8.42 7.93 1xxsB1 LYS 38 HA -0.16 0.22 0.57 -0.75 4.32 4.19 1xxsB1 LYS 38 HB2 -0.54 -0.14 0.14 -0.04 1.87 1.30 1xxsB1 LYS 38 HB3 -0.86 0.03 0.07 -0.04 1.79 0.99 1xxsB1 LYS 38 HG2 -0.23 0.13 0.01 -0.04 1.46 1.33 1xxsB1 LYS 38 HG3 -0.45 -0.09 0.09 -0.04 1.46 0.97 1xxsB1 LYS 38 HD2 -0.64 -0.03 0.03 -0.04 1.69 1.00 1xxsB1 LYS 38 HD3 -0.20 0.05 0.01 -0.04 1.68 1.50 1xxsB1 LYS 38 HE2 -0.15 0.05 -0.06 -0.04 2.99 2.78 1xxsB1 LYS 38 HE3 -0.18 -0.01 -0.03 -0.04 2.99 2.73 1xxsB1 ASP 39 H -0.06 0.06 0.05 -0.55 8.40 7.91 1xxsB1 ASP 39 HA 0.00 0.25 0.55 -0.75 4.63 4.68 1xxsB1 ASP 39 HB2 0.10 -0.01 0.20 -0.04 2.71 2.97 1xxsB1 ASP 39 HB3 0.12 0.27 -0.16 -0.04 2.70 2.89 1xxsB1 ALA 40 H 0.04 0.28 0.14 -0.55 8.40 8.31 1xxsB1 ALA 40 HA -0.01 0.12 0.47 -0.75 4.34 4.17 1xxsB1 ALA 40 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1xxsB1 THR 41 H 0.06 0.16 -0.11 -0.55 8.28 7.85 1xxsB1 THR 41 HA -0.02 0.16 0.40 -0.75 4.39 4.18 1xxsB1 THR 41 HB 0.03 -0.11 0.01 -0.04 4.32 4.22 1xxsB1 THR 41 HG23 -0.36 0.02 -0.20 -0.04 1.22 0.65 1xxsB1 ASP 42 H 0.08 0.01 -0.36 -0.55 8.40 7.58 1xxsB1 ASP 42 HA 0.09 0.12 0.39 -0.75 4.63 4.47 1xxsB1 ASP 42 HB2 0.06 0.04 0.17 -0.04 2.71 2.94 1xxsB1 ASP 42 HB3 -0.02 -0.03 0.20 -0.04 2.70 2.81 1xxsB1 ARG 43 H -0.01 0.48 -0.24 -0.55 8.46 8.14 1xxsB1 ARG 43 HA -0.05 0.02 0.38 -0.75 4.34 3.93 1xxsB1 ARG 43 HB2 -0.07 0.03 0.09 -0.04 1.90 1.91 1xxsB1 ARG 43 HB3 -0.04 0.12 0.15 -0.04 1.80 1.99 1xxsB1 ARG 43 HG2 -0.06 0.01 -0.08 -0.04 1.67 1.49 1xxsB1 ARG 43 HG3 -0.19 -0.03 0.07 -0.04 1.67 1.48 1xxsB1 ARG 43 HD2 -0.10 0.01 -0.02 -0.04 3.22 3.07 1xxsB1 ARG 43 HD3 -0.16 0.01 -0.02 -0.04 3.22 3.01 1xxsB1 CYS 44 H -0.02 0.52 -0.16 -0.55 8.50 8.29 1xxsB1 CYS 44 HA -0.01 0.01 0.46 -0.75 4.58 4.28 1xxsB1 CYS 44 HB2 -0.08 0.28 0.12 -0.04 2.97 3.25 1xxsB1 CYS 44 HB3 -0.10 -0.03 -0.03 -0.04 2.97 2.77 1xxsB1 CYS 45 H -0.00 0.35 -0.30 -0.55 8.50 8.00 1xxsB1 CYS 45 HA -0.01 0.02 0.39 -0.75 4.58 4.23 1xxsB1 CYS 45 HB2 0.05 0.01 -0.05 -0.04 2.97 2.94 1xxsB1 CYS 45 HB3 0.03 0.19 -0.39 -0.04 2.97 2.76 1xxsB1 TYR 46 H 0.16 0.48 -0.07 -0.55 8.29 8.31 1xxsB1 TYR 46 HA -0.02 0.04 0.49 -0.75 4.56 4.31 1xxsB1 TYR 46 HB2 -0.02 0.00 0.13 -0.04 3.06 3.14 1xxsB1 TYR 46 HB3 -0.02 0.17 0.24 -0.04 2.98 3.33 1xxsB1 TYR 46 HD2 -0.02 0.11 -0.11 -0.04 7.15 7.09 1xxsB1 TYR 46 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 1xxsB1 VAL 47 H 0.19 0.60 -0.13 -0.55 8.24 8.35 1xxsB1 VAL 47 HA 0.13 0.01 0.31 -0.75 4.13 3.82 1xxsB1 VAL 47 HB 0.06 0.15 0.19 -0.04 2.12 2.48 1xxsB1 VAL 47 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.89 1xxsB1 VAL 47 HG23 0.11 0.01 0.03 -0.04 0.95 1.07 1xxsB1 HIS 48 H 0.08 0.51 -0.25 -0.55 8.41 8.21 1xxsB1 HIS 48 HA -0.14 -0.02 0.31 -0.75 4.63 4.02 1xxsB1 HIS 48 HB2 -0.13 0.05 0.13 -0.04 3.26 3.27 1xxsB1 HIS 48 HB3 -0.18 0.25 0.17 -0.04 3.20 3.39 1xxsB1 HIS 48 HD2 -0.13 0.21 -0.21 -0.04 6.97 6.80 1xxsB1 HIS 48 HE1 -0.13 -0.02 -0.10 -0.04 7.75 7.46 1xxsB1 LYS 49 H -0.13 0.65 -0.02 -0.55 8.42 8.36 1xxsB1 LYS 49 HA -0.47 -0.03 0.53 -0.75 4.32 3.59 1xxsB1 LYS 49 HB2 -0.17 0.07 0.15 -0.04 1.87 1.88 1xxsB1 LYS 49 HB3 -0.14 -0.09 0.03 -0.04 1.79 1.54 1xxsB1 LYS 49 HG2 -0.13 -0.09 0.02 -0.04 1.46 1.22 1xxsB1 LYS 49 HG3 -0.12 0.01 0.03 -0.04 1.46 1.34 1xxsB1 LYS 49 HD2 -0.03 0.04 -0.11 -0.04 1.69 1.55 1xxsB1 LYS 49 HD3 -0.05 -0.19 -0.24 -0.04 1.68 1.16 1xxsB1 LYS 49 HE2 0.01 -0.12 -0.01 -0.04 2.99 2.84 1xxsB1 LYS 49 HE3 0.02 -0.23 0.00 -0.04 2.99 2.74 1xxsB1 CYS 50 H -0.18 0.63 -0.20 -0.55 8.50 8.20 1xxsB1 CYS 50 HA -0.11 -0.03 0.55 -0.75 4.58 4.23 1xxsB1 CYS 50 HB2 -0.06 0.22 0.19 -0.04 2.97 3.28 1xxsB1 CYS 50 HB3 -0.05 -0.08 -0.03 -0.04 2.97 2.77 1xxsB1 CYS 51 H -0.11 0.74 0.02 -0.55 8.50 8.61 1xxsB1 CYS 51 HA -0.02 -0.03 0.48 -0.75 4.58 4.26 1xxsB1 CYS 51 HB2 -0.05 0.12 0.18 -0.04 2.97 3.17 1xxsB1 CYS 51 HB3 -0.15 0.15 0.19 -0.04 2.97 3.11 1xxsB1 TYR 52 H -0.09 0.43 -0.28 -0.55 8.29 7.80 1xxsB1 TYR 52 HA -0.10 -0.03 0.32 -0.75 4.56 4.00 1xxsB1 TYR 52 HB2 -0.14 0.26 0.12 -0.04 3.06 3.26 1xxsB1 TYR 52 HB3 -0.09 -0.07 -0.00 -0.04 2.98 2.78 1xxsB1 TYR 52 HD2 -0.14 -0.02 -0.03 -0.04 7.15 6.91 1xxsB1 TYR 52 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 1xxsB1 LYS 53 H 0.01 0.41 -0.30 -0.55 8.42 7.99 1xxsB1 LYS 53 HA 0.01 0.05 0.60 -0.75 4.32 4.21 1xxsB1 LYS 53 HB2 -0.02 0.23 0.14 -0.04 1.87 2.17 1xxsB1 LYS 53 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.72 1xxsB1 LYS 53 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.42 1xxsB1 LYS 53 HG3 -0.04 0.28 0.15 -0.04 1.46 1.81 1xxsB1 LYS 53 HD2 -0.05 -0.06 0.06 -0.04 1.69 1.59 1xxsB1 LYS 53 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.60 1xxsB1 LYS 53 HE2 -0.09 0.07 -0.08 -0.04 2.99 2.85 1xxsB1 LYS 53 HE3 -0.07 -0.05 -0.01 -0.04 2.99 2.81 1xxsB1 LYS 57 H 0.01 0.46 -0.29 -0.55 8.42 8.05 1xxsB1 LYS 57 HA -0.01 0.03 0.47 -0.75 4.32 4.06 1xxsB1 LYS 57 HB2 -0.00 -0.06 0.10 -0.04 1.87 1.87 1xxsB1 LYS 57 HB3 0.00 0.35 0.20 -0.04 1.79 2.30 1xxsB1 LYS 57 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.41 1xxsB1 LYS 57 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.39 1xxsB1 LYS 57 HD2 -0.01 -0.07 -0.22 -0.04 1.69 1.35 1xxsB1 LYS 57 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.52 1xxsB1 LYS 57 HE2 0.01 0.37 0.14 -0.04 2.99 3.47 1xxsB1 LYS 57 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.82 1xxsB1 LEU 58 H -0.00 0.30 -0.54 -0.55 8.37 7.58 1xxsB1 LEU 58 HA -0.02 -0.02 0.30 -0.75 4.35 3.86 1xxsB1 LEU 58 HB2 -0.06 0.17 0.14 -0.04 1.64 1.85 1xxsB1 LEU 58 HB3 -0.06 -0.12 -0.07 -0.04 1.64 1.36 1xxsB1 LEU 58 HG 0.00 0.09 0.01 -0.04 1.64 1.71 1xxsB1 LEU 58 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 1xxsB1 LEU 58 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 1xxsB1 THR 59 H -0.02 0.16 0.21 -0.55 8.28 8.08 1xxsB1 THR 59 HA -0.02 0.23 1.07 -0.75 4.39 4.92 1xxsB1 THR 59 HB -0.01 -0.04 0.03 -0.04 4.32 4.25 1xxsB1 THR 59 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.10 1xxsB1 GLY 60 H -0.02 0.21 0.14 -0.55 8.43 8.22 1xxsB1 GLY 60 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1xxsB1 GLY 60 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 1xxsB1 CYS 61 H -0.03 0.30 -0.26 -0.55 8.50 7.96 1xxsB1 CYS 61 HA -0.01 0.09 0.04 -0.75 4.58 3.94 1xxsB1 CYS 61 HB2 -0.01 -0.00 0.00 -0.04 2.97 2.92 1xxsB1 CYS 61 HB3 -0.01 0.04 0.10 -0.04 2.97 3.05 1xxsB1 ASP 67 H -0.02 0.17 0.05 -0.55 8.40 8.05 1xxsB1 ASP 67 HA -0.06 0.28 0.82 -0.75 4.63 4.91 1xxsB1 ASP 67 HB2 -0.02 0.08 -0.01 -0.04 2.71 2.72 1xxsB1 ASP 67 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.79 1xxsB1 PRO 68 HA -0.21 0.15 0.23 -0.51 4.44 4.09 1xxsB1 PRO 68 HB2 -0.63 0.04 -0.02 -0.04 2.28 1.62 1xxsB1 PRO 68 HB3 -1.52 0.06 0.06 -0.04 2.02 0.57 1xxsB1 PRO 68 HG2 -0.34 0.11 0.09 -0.04 2.03 1.84 1xxsB1 PRO 68 HG3 -0.42 0.10 0.06 -0.04 2.03 1.73 1xxsB1 PRO 68 HD2 -0.11 0.05 0.21 -0.04 3.68 3.78 1xxsB1 PRO 68 HD3 -0.13 0.33 0.35 -0.04 3.65 4.16 1xxsB1 LYS 69 H -0.05 0.06 -0.20 -0.55 8.42 7.68 1xxsB1 LYS 69 HA 0.06 0.11 0.48 -0.75 4.32 4.22 1xxsB1 LYS 69 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 1xxsB1 LYS 69 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.79 1xxsB1 LYS 69 HG2 0.07 -0.00 -0.06 -0.04 1.46 1.43 1xxsB1 LYS 69 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 1xxsB1 LYS 69 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 1xxsB1 LYS 69 HD3 0.08 -0.06 0.01 -0.04 1.68 1.67 1xxsB1 LYS 69 HE2 0.10 0.08 -0.03 -0.04 2.99 3.10 1xxsB1 LYS 69 HE3 0.14 -0.03 -0.05 -0.04 2.99 3.02 1xxsB1 LYS 70 H -0.00 0.02 -0.15 -0.55 8.42 7.73 1xxsB1 LYS 70 HA 0.02 0.15 0.76 -0.75 4.32 4.50 1xxsB1 LYS 70 HB2 0.00 -0.02 0.05 -0.04 1.87 1.87 1xxsB1 LYS 70 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1xxsB1 LYS 70 HG2 0.01 -0.10 -0.11 -0.04 1.46 1.22 1xxsB1 LYS 70 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1xxsB1 LYS 70 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1xxsB1 LYS 70 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 1xxsB1 LYS 70 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1xxsB1 LYS 70 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1xxsB1 ASP 71 H 0.01 0.64 0.08 -0.55 8.40 8.59 1xxsB1 ASP 71 HA 0.02 -0.02 0.43 -0.75 4.63 4.31 1xxsB1 ASP 71 HB2 0.03 0.11 0.11 -0.04 2.71 2.92 1xxsB1 ASP 71 HB3 0.05 0.06 0.02 -0.04 2.70 2.79 1xxsB1 ARG 72 H 0.02 0.06 0.26 -0.55 8.46 8.25 1xxsB1 ARG 72 HA -0.08 0.16 0.63 -0.75 4.34 4.31 1xxsB1 ARG 72 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.87 1xxsB1 ARG 72 HB3 -0.05 0.02 0.10 -0.04 1.80 1.83 1xxsB1 ARG 72 HG2 -0.01 0.11 0.12 -0.04 1.67 1.84 1xxsB1 ARG 72 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.66 1xxsB1 ARG 72 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1xxsB1 ARG 72 HD3 -0.08 -0.01 0.03 -0.04 3.22 3.12 1xxsB1 TYR 73 H -0.55 0.27 0.24 -0.55 8.29 7.70 1xxsB1 TYR 73 HA 0.05 0.11 0.55 -0.75 4.56 4.52 1xxsB1 TYR 73 HB2 0.07 -0.09 0.13 -0.04 3.06 3.13 1xxsB1 TYR 73 HB3 0.05 0.05 -0.02 -0.04 2.98 3.02 1xxsB1 TYR 73 HD2 0.11 0.11 -0.38 -0.04 7.15 6.95 1xxsB1 TYR 73 HE2 0.08 0.07 -0.13 -0.04 6.85 6.82 1xxsB1 SER 74 H 0.26 0.11 0.18 -0.55 8.46 8.46 1xxsB1 SER 74 HA 0.10 0.23 0.92 -0.75 4.49 4.99 1xxsB1 SER 74 HB2 0.11 -0.04 -0.06 -0.04 3.95 3.93 1xxsB1 SER 74 HB3 0.06 0.07 0.06 -0.04 3.93 4.08 1xxsB1 TYR 75 H 0.02 0.39 0.29 -0.55 8.29 8.45 1xxsB1 TYR 75 HA 0.13 0.12 0.64 -0.75 4.56 4.70 1xxsB1 TYR 75 HB2 0.16 0.10 -0.01 -0.04 3.06 3.27 1xxsB1 TYR 75 HB3 0.31 -0.03 -0.19 -0.04 2.98 3.02 1xxsB1 TYR 75 HD2 0.16 0.06 -0.17 -0.04 7.15 7.17 1xxsB1 TYR 75 HE2 0.06 -0.01 -0.11 -0.04 6.85 6.74 1xxsB1 SER 76 H 0.31 0.63 0.36 -0.55 8.46 9.21 1xxsB1 SER 76 HA -0.00 0.16 0.92 -0.75 4.49 4.82 1xxsB1 SER 76 HB2 0.11 0.02 -0.04 -0.04 3.95 4.00 1xxsB1 SER 76 HB3 0.09 0.02 -0.07 -0.04 3.93 3.93 1xxsB1 TRP 77 H 0.27 0.20 0.13 -0.55 7.97 8.02 1xxsB1 TRP 77 HA 0.09 0.29 0.75 -0.75 4.62 5.01 1xxsB1 TRP 77 HB2 0.05 0.02 0.01 -0.04 3.23 3.27 1xxsB1 TRP 77 HB3 0.01 -0.01 0.22 -0.04 3.23 3.41 1xxsB1 TRP 77 HD1 0.01 -0.01 -0.00 -0.04 7.22 7.18 1xxsB1 TRP 77 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 1xxsB1 TRP 77 HE3 0.12 0.01 -0.25 -0.04 7.59 7.42 1xxsB1 TRP 77 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.43 1xxsB1 TRP 77 HZ3 0.03 -0.00 -0.27 -0.04 7.13 6.85 1xxsB1 TRP 77 HH2 0.01 0.18 -0.18 -0.04 7.19 7.16 1xxsB1 LYS 78 H -0.19 0.77 0.18 -0.55 8.42 8.62 1xxsB1 LYS 78 HA -0.11 0.14 0.95 -0.75 4.32 4.55 1xxsB1 LYS 78 HB2 -0.06 0.07 0.02 -0.04 1.87 1.86 1xxsB1 LYS 78 HB3 -0.06 0.02 -0.08 -0.04 1.79 1.63 1xxsB1 LYS 78 HG2 0.01 0.04 -0.13 -0.04 1.46 1.33 1xxsB1 LYS 78 HG3 0.04 -0.12 -0.48 -0.04 1.46 0.85 1xxsB1 LYS 78 HD2 0.03 0.01 -0.12 -0.04 1.69 1.56 1xxsB1 LYS 78 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.57 1xxsB1 LYS 78 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.85 1xxsB1 LYS 78 HE3 0.02 0.02 -0.08 -0.04 2.99 2.92 1xxsB1 ASP 79 H -0.19 0.18 0.11 -0.55 8.40 7.95 1xxsB1 ASP 79 HA -0.18 0.03 0.30 -0.75 4.63 4.02 1xxsB1 ASP 79 HB2 -0.11 -0.06 -0.15 -0.04 2.71 2.34 1xxsB1 ASP 79 HB3 -0.16 0.16 0.16 -0.04 2.70 2.83 1xxsB1 LYS 80 H -0.80 0.02 -0.30 -0.55 8.42 6.78 1xxsB1 LYS 80 HA -2.34 -0.01 0.15 -0.75 4.32 1.37 1xxsB1 LYS 80 HB2 -0.26 0.14 -0.23 -0.04 1.87 1.48 1xxsB1 LYS 80 HB3 -0.23 0.06 0.13 -0.04 1.79 1.71 1xxsB1 LYS 80 HG2 0.07 0.01 -0.01 -0.04 1.46 1.48 1xxsB1 LYS 80 HG3 -0.14 -0.11 -0.15 -0.04 1.46 1.02 1xxsB1 LYS 80 HD2 0.13 0.07 -0.01 -0.04 1.69 1.84 1xxsB1 LYS 80 HD3 0.11 -0.02 -0.03 -0.04 1.68 1.70 1xxsB1 LYS 80 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.77 1xxsB1 LYS 80 HE3 -0.04 0.06 -0.06 -0.04 2.99 2.91 1xxsB1 THR 81 H -0.83 -0.02 -0.48 -0.55 8.28 6.40 1xxsB1 THR 81 HA -0.26 0.14 0.71 -0.75 4.39 4.23 1xxsB1 THR 81 HB -0.18 0.10 0.03 -0.04 4.32 4.23 1xxsB1 THR 81 HG23 -0.06 0.02 -0.07 -0.04 1.22 1.07 1xxsB1 ILE 82 H 0.05 0.16 0.08 -0.55 8.25 7.99 1xxsB1 ILE 82 HA 0.36 0.18 0.80 -0.75 4.18 4.77 1xxsB1 ILE 82 HB 0.06 -0.00 0.14 -0.04 1.89 2.05 1xxsB1 ILE 82 HG12 0.28 -0.00 -0.05 -0.04 1.49 1.68 1xxsB1 ILE 82 HG13 0.50 -0.04 -0.09 -0.04 1.21 1.53 1xxsB1 ILE 82 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.59 1xxsB1 ILE 82 HD13 0.05 0.02 -0.00 -0.04 0.88 0.91 1xxsB1 VAL 83 H 0.27 0.73 0.39 -0.55 8.24 9.07 1xxsB1 VAL 83 HA 0.06 0.21 1.05 -0.75 4.13 4.69 1xxsB1 VAL 83 HB 0.10 -0.11 0.04 -0.04 2.12 2.11 1xxsB1 VAL 83 HG13 0.05 0.03 -0.15 -0.04 0.97 0.85 1xxsB1 VAL 83 HG23 0.01 0.04 -0.28 -0.04 0.95 0.68 1xxsB1 CYS 84 H 0.05 0.18 0.10 -0.55 8.50 8.28 1xxsB1 CYS 84 HA 0.17 0.06 0.51 -0.75 4.58 4.57 1xxsB1 CYS 84 HB2 0.01 0.03 0.08 -0.04 2.97 3.05 1xxsB1 CYS 84 HB3 -0.01 -0.01 -0.03 -0.04 2.97 2.89 1xxsB1 GLY 85 H 0.17 0.47 0.33 -0.55 8.43 8.86 1xxsB1 GLY 85 HA2 0.08 0.09 0.33 -0.51 4.01 4.00 1xxsB1 GLY 85 HA3 0.11 0.01 0.25 -0.51 4.01 3.86 1xxsB1 GLU 86 H 0.06 0.11 -0.03 -0.55 8.60 8.19 1xxsB1 GLU 86 HA 0.04 0.32 1.17 -0.75 4.29 5.06 1xxsB1 GLU 86 HB2 0.07 -0.07 -0.07 -0.04 2.09 1.98 1xxsB1 GLU 86 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1xxsB1 GLU 86 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.22 1xxsB1 GLU 86 HG3 0.03 0.11 -0.14 -0.04 2.34 2.30 1xxsB1 ASN 87 H 0.02 0.25 0.14 -0.55 8.53 8.39 1xxsB1 ASN 87 HA 0.01 0.06 0.38 -0.75 4.76 4.45 1xxsB1 ASN 87 HB2 0.02 -0.01 -0.07 -0.04 2.88 2.77 1xxsB1 ASN 87 HB3 0.01 -0.03 0.01 -0.04 2.79 2.75 1xxsB1 ASN 87 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1xxsB1 ASN 87 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 1xxsB1 ASN 88 H 0.02 0.12 0.14 -0.55 8.53 8.26 1xxsB1 ASN 88 HA 0.01 -0.01 0.46 -0.75 4.76 4.46 1xxsB1 ASN 88 HB2 0.02 0.05 0.21 -0.04 2.88 3.12 1xxsB1 ASN 88 HB3 0.02 0.04 0.24 -0.04 2.79 3.05 1xxsB1 ASN 88 HD21 0.01 0.08 0.07 -0.04 7.03 7.15 1xxsB1 ASN 88 HD22 0.02 0.04 0.09 -0.04 7.74 7.84 1xxsB1 SER 89 H -0.00 0.10 0.25 -0.55 8.46 8.26 1xxsB1 SER 89 HA -0.01 0.20 0.20 -0.75 4.49 4.12 1xxsB1 SER 89 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 1xxsB1 SER 89 HB3 -0.01 0.03 0.09 -0.04 3.93 4.01 1xxsB1 CYS 90 H -0.01 0.05 -0.19 -0.55 8.50 7.80 1xxsB1 CYS 90 HA -0.03 0.12 0.49 -0.75 4.58 4.40 1xxsB1 CYS 90 HB2 -0.02 0.12 0.03 -0.04 2.97 3.06 1xxsB1 CYS 90 HB3 -0.01 -0.02 -0.04 -0.04 2.97 2.85 1xxsB1 LEU 92 H -0.00 0.15 -0.08 -0.55 8.37 7.88 1xxsB1 LEU 92 HA -0.03 0.09 0.45 -0.75 4.35 4.10 1xxsB1 LEU 92 HB2 0.03 0.13 0.14 -0.04 1.64 1.90 1xxsB1 LEU 92 HB3 0.09 -0.05 0.05 -0.04 1.64 1.69 1xxsB1 LEU 92 HG 0.03 -0.06 0.07 -0.04 1.64 1.64 1xxsB1 LEU 92 HD13 0.09 0.01 0.10 -0.04 0.93 1.09 1xxsB1 LEU 92 HD23 0.08 0.00 -0.10 -0.04 0.89 0.83 1xxsB1 LYS 93 H -0.03 0.62 -0.37 -0.55 8.42 8.09 1xxsB1 LYS 93 HA -0.06 -0.08 0.24 -0.75 4.32 3.67 1xxsB1 LYS 93 HB2 -0.01 0.05 -0.35 -0.04 1.87 1.52 1xxsB1 LYS 93 HB3 -0.02 0.18 -0.07 -0.04 1.79 1.84 1xxsB1 LYS 93 HG2 -0.02 0.01 -0.26 -0.04 1.46 1.14 1xxsB1 LYS 93 HG3 -0.01 -0.09 -0.19 -0.04 1.46 1.13 1xxsB1 LYS 93 HD2 -0.01 0.07 -0.09 -0.04 1.69 1.62 1xxsB1 LYS 93 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.54 1xxsB1 LYS 93 HE2 0.01 0.08 -0.12 -0.04 2.99 2.91 1xxsB1 LYS 93 HE3 0.01 -0.12 -0.29 -0.04 2.99 2.54 1xxsB1 GLU 94 H -0.05 0.40 -0.23 -0.55 8.60 8.17 1xxsB1 GLU 94 HA -0.04 0.03 0.30 -0.75 4.29 3.83 1xxsB1 GLU 94 HB2 -0.03 0.10 0.20 -0.04 2.09 2.32 1xxsB1 GLU 94 HB3 -0.02 0.02 -0.06 -0.04 1.99 1.89 1xxsB1 GLU 94 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 1xxsB1 GLU 94 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1xxsB1 LEU 95 H -0.10 0.48 -0.30 -0.55 8.37 7.91 1xxsB1 LEU 95 HA -0.04 0.04 0.33 -0.75 4.35 3.92 1xxsB1 LEU 95 HB2 -0.12 0.01 0.02 -0.04 1.64 1.50 1xxsB1 LEU 95 HB3 -0.17 0.06 0.15 -0.04 1.64 1.64 1xxsB1 LEU 95 HG -0.13 -0.01 -0.28 -0.04 1.64 1.19 1xxsB1 LEU 95 HD13 -0.25 -0.00 -0.01 -0.04 0.93 0.63 1xxsB1 LEU 95 HD23 0.05 0.02 -0.14 -0.04 0.89 0.79 1xxsB1 CYS 96 H -0.44 0.69 -0.11 -0.55 8.50 8.10 1xxsB1 CYS 96 HA -0.76 0.01 0.38 -0.75 4.58 3.46 1xxsB1 CYS 96 HB2 -0.98 0.02 0.08 -0.04 2.97 2.05 1xxsB1 CYS 96 HB3 -0.27 0.11 0.12 -0.04 2.97 2.89 1xxsB1 GLU 97 H -0.11 0.51 -0.38 -0.55 8.60 8.08 1xxsB1 GLU 97 HA -0.04 -0.03 0.34 -0.75 4.29 3.81 1xxsB1 GLU 97 HB2 -0.03 0.13 0.11 -0.04 2.09 2.26 1xxsB1 GLU 97 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 1xxsB1 GLU 97 HG2 -0.04 0.14 0.03 -0.04 2.34 2.43 1xxsB1 GLU 97 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.22 1xxsB1 CYS 98 H 0.01 0.57 -0.16 -0.55 8.50 8.37 1xxsB1 CYS 98 HA 0.07 0.02 0.52 -0.75 4.58 4.43 1xxsB1 CYS 98 HB2 0.22 0.17 0.17 -0.04 2.97 3.50 1xxsB1 CYS 98 HB3 0.04 -0.02 -0.02 -0.04 2.97 2.93 1xxsB1 ASP 99 H 0.12 0.56 -0.15 -0.55 8.40 8.38 1xxsB1 ASP 99 HA 0.07 0.00 0.32 -0.75 4.63 4.27 1xxsB1 ASP 99 HB2 0.10 0.09 0.12 -0.04 2.71 2.97 1xxsB1 ASP 99 HB3 0.08 -0.08 -0.02 -0.04 2.70 2.64 1xxsB1 LYS 100 H -0.03 0.65 -0.15 -0.55 8.42 8.33 1xxsB1 LYS 100 HA -0.09 -0.03 0.23 -0.75 4.32 3.68 1xxsB1 LYS 100 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.75 1xxsB1 LYS 100 HB3 -0.03 0.11 0.11 -0.04 1.79 1.94 1xxsB1 LYS 100 HG2 -0.02 -0.02 -0.32 -0.04 1.46 1.06 1xxsB1 LYS 100 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.33 1xxsB1 LYS 100 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 1xxsB1 LYS 100 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1xxsB1 LYS 100 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1xxsB1 LYS 100 HE3 -0.00 -0.07 0.06 -0.04 2.99 2.93 1xxsB1 ALA 101 H -0.01 0.49 -0.33 -0.55 8.40 8.00 1xxsB1 ALA 101 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 1xxsB1 ALA 101 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 1xxsB1 VAL 102 H -0.08 0.48 -0.22 -0.55 8.24 7.87 1xxsB1 VAL 102 HA -0.12 0.05 0.56 -0.75 4.13 3.87 1xxsB1 VAL 102 HB -0.29 0.06 0.07 -0.04 2.12 1.93 1xxsB1 VAL 102 HG13 -0.74 0.03 -0.02 -0.04 0.97 0.20 1xxsB1 VAL 102 HG23 -0.26 -0.03 -0.17 -0.04 0.95 0.45 1xxsB1 ALA 103 H -0.15 0.55 -0.13 -0.55 8.40 8.13 1xxsB1 ALA 103 HA -0.19 -0.00 0.40 -0.75 4.34 3.79 1xxsB1 ALA 103 HB3 -0.10 0.05 -0.10 -0.04 1.41 1.22 1xxsB1 ILE 104 H -0.06 0.60 -0.17 -0.55 8.25 8.07 1xxsB1 ILE 104 HA -0.01 0.02 0.39 -0.75 4.18 3.82 1xxsB1 ILE 104 HB -0.03 0.14 0.18 -0.04 1.89 2.13 1xxsB1 ILE 104 HG12 0.00 -0.02 0.06 -0.04 1.49 1.49 1xxsB1 ILE 104 HG13 -0.00 0.02 0.08 -0.04 1.21 1.27 1xxsB1 ILE 104 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1xxsB1 ILE 104 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1xxsB1 CYS 105 H -0.07 0.48 -0.21 -0.55 8.50 8.16 1xxsB1 CYS 105 HA -0.03 -0.00 0.37 -0.75 4.58 4.16 1xxsB1 CYS 105 HB2 -0.05 0.22 0.20 -0.04 2.97 3.30 1xxsB1 CYS 105 HB3 -0.09 0.07 0.19 -0.04 2.97 3.10 1xxsB1 LEU 106 H -0.14 0.69 -0.14 -0.55 8.37 8.23 1xxsB1 LEU 106 HA -0.10 -0.06 0.42 -0.75 4.35 3.86 1xxsB1 LEU 106 HB2 -0.28 0.14 0.10 -0.04 1.64 1.55 1xxsB1 LEU 106 HB3 -0.41 -0.07 -0.04 -0.04 1.64 1.08 1xxsB1 LEU 106 HG -0.29 0.25 0.07 -0.04 1.64 1.63 1xxsB1 LEU 106 HD13 -0.81 -0.03 -0.10 -0.04 0.93 -0.04 1xxsB1 LEU 106 HD23 -0.31 -0.03 -0.01 -0.04 0.89 0.50 1xxsB1 ARG 107 H -0.06 0.51 -0.23 -0.55 8.46 8.14 1xxsB1 ARG 107 HA 0.01 0.01 0.45 -0.75 4.34 4.05 1xxsB1 ARG 107 HB2 0.01 -0.03 -0.04 -0.04 1.90 1.80 1xxsB1 ARG 107 HB3 -0.00 0.12 0.18 -0.04 1.80 2.06 1xxsB1 ARG 107 HG2 0.02 -0.09 -0.21 -0.04 1.67 1.35 1xxsB1 ARG 107 HG3 0.03 0.19 0.07 -0.04 1.67 1.92 1xxsB1 ARG 107 HD2 0.05 0.02 0.05 -0.04 3.22 3.30 1xxsB1 ARG 107 HD3 0.04 -0.06 0.05 -0.04 3.22 3.21 1xxsB1 GLU 108 H -0.01 0.59 -0.19 -0.55 8.60 8.44 1xxsB1 GLU 108 HA 0.00 0.00 0.29 -0.75 4.29 3.83 1xxsB1 GLU 108 HB2 -0.01 0.16 0.21 -0.04 2.09 2.41 1xxsB1 GLU 108 HB3 -0.00 -0.10 0.03 -0.04 1.99 1.88 1xxsB1 GLU 108 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 1xxsB1 GLU 108 HG3 -0.01 0.10 0.06 -0.04 2.34 2.46 1xxsB1 ASN 109 H 0.00 0.37 -0.53 -0.55 8.53 7.83 1xxsB1 ASN 109 HA 0.03 0.18 0.99 -0.75 4.76 5.20 1xxsB1 ASN 109 HB2 0.01 0.14 -0.01 -0.04 2.88 2.98 1xxsB1 ASN 109 HB3 0.04 -0.26 0.06 -0.04 2.79 2.59 1xxsB1 ASN 109 HD21 -0.01 -0.05 -0.09 -0.04 7.03 6.85 1xxsB1 ASN 109 HD22 -0.02 0.37 -0.05 -0.04 7.74 8.01 1xxsB1 LEU 110 H 0.04 0.61 -0.27 -0.55 8.37 8.20 1xxsB1 LEU 110 HA 0.12 -0.03 0.40 -0.75 4.35 4.09 1xxsB1 LEU 110 HB2 0.03 0.20 0.18 -0.04 1.64 2.01 1xxsB1 LEU 110 HB3 0.02 -0.05 0.02 -0.04 1.64 1.60 1xxsB1 LEU 110 HG 0.04 0.14 0.12 -0.04 1.64 1.90 1xxsB1 LEU 110 HD13 -0.00 0.01 0.12 -0.04 0.93 1.02 1xxsB1 LEU 110 HD23 -0.04 -0.05 0.04 -0.04 0.89 0.80 1xxsB1 ASP 111 H 0.05 0.19 -0.40 -0.55 8.40 7.69 1xxsB1 ASP 111 HA 0.04 0.10 0.35 -0.75 4.63 4.36 1xxsB1 ASP 111 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1xxsB1 ASP 111 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 1xxsB1 THR 112 H 0.09 0.41 -0.40 -0.55 8.28 7.83 1xxsB1 THR 112 HA 0.07 0.21 0.87 -0.75 4.39 4.78 1xxsB1 THR 112 HB 0.07 -0.07 0.16 -0.04 4.32 4.45 1xxsB1 THR 112 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 1xxsB1 TYR 113 H 0.21 0.35 -0.13 -0.55 8.29 8.16 1xxsB1 TYR 113 HA 0.14 -0.11 0.51 -0.75 4.56 4.35 1xxsB1 TYR 113 HB2 0.03 0.02 0.16 -0.04 3.06 3.23 1xxsB1 TYR 113 HB3 0.03 0.10 0.14 -0.04 2.98 3.21 1xxsB1 TYR 113 HD2 -0.04 -0.04 -0.23 -0.04 7.15 6.79 1xxsB1 TYR 113 HE2 -0.44 0.01 -0.14 -0.04 6.85 6.24 1xxsB1 ASN 114 H -0.13 0.10 0.18 -0.55 8.53 8.13 1xxsB1 ASN 114 HA -0.04 0.25 1.03 -0.75 4.76 5.24 1xxsB1 ASN 114 HB2 -0.11 0.20 -0.00 -0.04 2.88 2.93 1xxsB1 ASN 114 HB3 -0.55 -0.09 0.18 -0.04 2.79 2.29 1xxsB1 ASN 114 HD21 -0.22 0.02 0.02 -0.04 7.03 6.81 1xxsB1 ASN 114 HD22 -0.22 0.06 0.02 -0.04 7.74 7.56 1xxsB1 LYS 115 H 0.01 0.29 0.11 -0.55 8.42 8.27 1xxsB1 LYS 115 HA 0.11 0.11 0.30 -0.75 4.32 4.08 1xxsB1 LYS 115 HB2 0.01 -0.01 0.08 -0.04 1.87 1.92 1xxsB1 LYS 115 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 1xxsB1 LYS 115 HG2 0.23 0.02 0.01 -0.04 1.46 1.68 1xxsB1 LYS 115 HG3 0.10 0.05 0.04 -0.04 1.46 1.61 1xxsB1 LYS 115 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1xxsB1 LYS 115 HD3 0.06 0.00 0.00 -0.04 1.68 1.70 1xxsB1 LYS 115 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 1xxsB1 LYS 115 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1xxsB1 LYS 116 H -0.25 0.03 -0.44 -0.55 8.42 7.20 1xxsB1 LYS 116 HA -0.12 0.11 0.49 -0.75 4.32 4.05 1xxsB1 LYS 116 HB2 -0.17 0.04 0.08 -0.04 1.87 1.78 1xxsB1 LYS 116 HB3 -0.29 -0.05 0.07 -0.04 1.79 1.48 1xxsB1 LYS 116 HG2 -0.96 0.04 -0.27 -0.04 1.46 0.23 1xxsB1 LYS 116 HG3 -0.27 0.02 -0.07 -0.04 1.46 1.10 1xxsB1 LYS 116 HD2 -0.27 0.00 0.00 -0.04 1.69 1.39 1xxsB1 LYS 116 HD3 -0.64 -0.03 -0.01 -0.04 1.68 0.96 1xxsB1 LYS 116 HE2 -0.44 0.00 -0.03 -0.04 2.99 2.48 1xxsB1 LYS 116 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.80 1xxsB1 TYR 117 H -0.51 0.58 -0.17 -0.55 8.29 7.65 1xxsB1 TYR 117 HA -0.31 0.17 0.64 -0.75 4.56 4.31 1xxsB1 TYR 117 HB2 -1.45 0.14 0.09 -0.04 3.06 1.81 1xxsB1 TYR 117 HB3 -1.02 -0.16 0.20 -0.04 2.98 1.95 1xxsB1 TYR 117 HD2 -0.21 0.02 -0.02 -0.04 7.15 6.90 1xxsB1 TYR 117 HE2 -0.07 0.04 -0.02 -0.04 6.85 6.76 1xxsB1 ARG 118 H -0.23 0.31 -0.49 -0.55 8.46 7.49 1xxsB1 ARG 118 HA -0.09 0.06 0.24 -0.75 4.34 3.80 1xxsB1 ARG 118 HB2 -0.04 -0.09 0.09 -0.04 1.90 1.82 1xxsB1 ARG 118 HB3 -0.27 0.11 0.12 -0.04 1.80 1.72 1xxsB1 ARG 118 HG2 -1.46 -0.04 -0.34 -0.04 1.67 -0.21 1xxsB1 ARG 118 HG3 -0.32 0.15 0.05 -0.04 1.67 1.51 1xxsB1 ARG 118 HD2 -0.21 -0.02 -0.00 -0.04 3.22 2.94 1xxsB1 ARG 118 HD3 -0.41 -0.05 -0.07 -0.04 3.22 2.65 1xxsB1 TYR 119 H -0.07 0.16 -0.24 -0.55 8.29 7.59 1xxsB1 TYR 119 HA -0.21 0.19 0.77 -0.75 4.56 4.56 1xxsB1 TYR 119 HB2 0.02 -0.01 0.17 -0.04 3.06 3.19 1xxsB1 TYR 119 HB3 -0.20 -0.04 0.11 -0.04 2.98 2.81 1xxsB1 TYR 119 HD2 -0.06 0.02 -0.02 -0.04 7.15 7.05 1xxsB1 TYR 119 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 1xxsB1 ASN 120 H -0.09 0.92 -0.19 -0.55 8.53 8.62 1xxsB1 ASN 120 HA 0.03 0.01 0.69 -0.75 4.76 4.74 1xxsB1 ASN 120 HB2 -0.07 -0.08 0.09 -0.04 2.88 2.79 1xxsB1 ASN 120 HB3 -0.05 0.39 0.15 -0.04 2.79 3.24 1xxsB1 ASN 120 HD21 -0.02 -0.03 -0.34 -0.04 7.03 6.59 1xxsB1 ASN 120 HD22 -0.05 0.42 -0.26 -0.04 7.74 7.80 1xxsB1 TYR 121 H 0.12 0.37 -0.08 -0.55 8.29 8.16 1xxsB1 TYR 121 HA 0.05 0.10 0.47 -0.75 4.56 4.43 1xxsB1 TYR 121 HB2 0.03 -0.01 0.06 -0.04 3.06 3.09 1xxsB1 TYR 121 HB3 0.03 -0.01 0.05 -0.04 2.98 3.01 1xxsB1 TYR 121 HD2 0.04 0.04 0.05 -0.04 7.15 7.24 1xxsB1 TYR 121 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 1xxsB1 LEU 122 H 0.12 0.05 -0.38 -0.55 8.37 7.60 1xxsB1 LEU 122 HA 0.07 0.12 0.48 -0.75 4.35 4.27 1xxsB1 LEU 122 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 1xxsB1 LEU 122 HB3 0.04 0.02 0.07 -0.04 1.64 1.73 1xxsB1 LEU 122 HG 0.04 0.01 0.01 -0.04 1.64 1.66 1xxsB1 LEU 122 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.84 1xxsB1 LEU 122 HD23 0.05 0.00 -0.00 -0.04 0.89 0.89 1xxsB1 LYS 123 H 0.04 0.38 -0.65 -0.55 8.42 7.64 1xxsB1 LYS 123 HA 0.01 0.02 0.33 -0.75 4.32 3.93 1xxsB1 LYS 123 HB2 0.03 -0.02 0.00 -0.04 1.87 1.84 1xxsB1 LYS 123 HB3 0.02 -0.02 -0.16 -0.04 1.79 1.59 1xxsB1 LYS 123 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1xxsB1 LYS 123 HG3 0.00 0.23 0.02 -0.04 1.46 1.68 1xxsB1 LYS 123 HD2 0.02 -0.18 -0.11 -0.04 1.69 1.38 1xxsB1 LYS 123 HD3 0.02 0.12 -0.20 -0.04 1.68 1.58 1xxsB1 LYS 123 HE2 0.00 -0.02 -0.27 -0.04 2.99 2.66 1xxsB1 LYS 123 HE3 0.03 -0.01 -0.16 -0.04 2.99 2.81 1xxsB1 PRO 125 HA 0.02 0.09 0.54 -0.51 4.44 4.57 1xxsB1 PRO 125 HB2 0.03 0.00 -0.08 -0.04 2.28 2.19 1xxsB1 PRO 125 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1xxsB1 PRO 125 HG2 0.04 0.01 0.03 -0.04 2.03 2.07 1xxsB1 PRO 125 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1xxsB1 PRO 125 HD2 0.05 0.12 -0.05 -0.04 3.68 3.76 1xxsB1 PRO 125 HD3 0.05 0.13 0.04 -0.04 3.65 3.82 1xxsB1 ALA 126 H 0.02 0.43 -0.61 -0.55 8.40 7.69 1xxsB1 ALA 126 HA 0.01 0.14 0.79 -0.75 4.34 4.53 1xxsB1 ALA 126 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1xxsB1 CYS 127 H 0.01 0.60 -0.28 -0.55 8.50 8.28 1xxsB1 CYS 127 HA -0.00 -0.05 0.63 -0.75 4.58 4.40 1xxsB1 CYS 127 HB2 0.01 0.22 0.10 -0.04 2.97 3.26 1xxsB1 CYS 127 HB3 0.01 -0.05 -0.03 -0.04 2.97 2.85 1xxsB1 LYS 128 H -0.00 0.05 0.15 -0.55 8.42 8.07 1xxsB1 LYS 128 HA 0.01 0.04 0.37 -0.75 4.32 3.99 1xxsB1 LYS 128 HB2 -0.00 -0.02 0.19 -0.04 1.87 2.00 1xxsB1 LYS 128 HB3 0.01 0.04 -0.00 -0.04 1.79 1.80 1xxsB1 LYS 128 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1xxsB1 LYS 128 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1xxsB1 LYS 128 HD2 0.01 -0.08 0.12 -0.04 1.69 1.70 1xxsB1 LYS 128 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 1xxsB1 LYS 128 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 1xxsB1 LYS 128 HE3 0.01 0.14 -0.03 -0.04 2.99 3.07 1xxsB1 LYS 129 H 0.01 0.04 0.15 -0.55 8.42 8.08 1xxsB1 LYS 129 HA 0.02 0.13 0.42 -0.75 4.32 4.14 1xxsB1 LYS 129 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 1xxsB1 LYS 129 HB3 0.01 -0.08 0.12 -0.04 1.79 1.81 1xxsB1 LYS 129 HG2 0.01 0.25 -0.17 -0.04 1.46 1.52 1xxsB1 LYS 129 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1xxsB1 LYS 129 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.59 1xxsB1 LYS 129 HD3 0.01 -0.00 -0.13 -0.04 1.68 1.52 1xxsB1 LYS 129 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.89 1xxsB1 LYS 129 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xxsB1 ALA 130 H 0.02 0.17 0.00 -0.55 8.40 8.04 1xxsB1 ALA 130 HA 0.15 0.02 0.33 -0.75 4.34 4.08 1xxsB1 ALA 130 HB3 -0.03 0.00 -0.14 -0.04 1.41 1.20 1xxsB1 ASP 131 H 0.18 0.06 0.06 -0.55 8.40 8.15 1xxsB1 ASP 131 HA 0.04 0.10 0.67 -0.75 4.63 4.70 1xxsB1 ASP 131 HB2 0.14 -0.03 0.06 -0.04 2.71 2.84 1xxsB1 ASP 131 HB3 0.07 0.08 0.08 -0.04 2.70 2.89 1xxsB1 PRO 132 HA -0.02 0.05 0.39 -0.51 4.44 4.35 1xxsB1 PRO 132 HB2 0.01 -0.00 -0.06 -0.04 2.28 2.18 1xxsB1 PRO 132 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1xxsB1 PRO 132 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1xxsB1 PRO 132 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 1xxsB1 PRO 132 HD2 0.03 0.08 0.16 -0.04 3.68 3.92 1xxsB1 PRO 132 HD3 0.02 0.14 0.21 -0.04 3.65 3.97 1xxsB1 CYS 133 H -0.04 0.12 0.05 -0.55 8.50 8.08 1xxsB1 CYS 133 HA 0.00 0.13 0.17 -0.75 4.58 4.13 1xxsB1 CYS 133 HB2 -0.03 -0.00 0.09 -0.04 2.97 2.98 1xxsB1 CYS 133 HB3 -0.03 0.03 0.05 -0.04 2.97 2.98