============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 50.242 41.520 74.417 -99.200 -91.000 HIS 13 0.900 58.492 48.599 74.286 -99.200 -91.000 PHE 22 1.000 61.754 42.801 73.556 -99.200 -91.000 TYR 26 0.840 48.189 36.917 79.449 -99.200 -91.000 PHE 30 1.000 47.323 27.671 79.494 -99.200 -91.000 HIS 31 0.900 43.795 23.115 85.207 -99.200 -91.000 HIS 51 0.900 58.030 28.973 78.555 -99.200 -91.000 PHE 56 1.000 48.142 28.517 90.581 -99.200 -91.000 TRP 60 1.040 41.956 26.571 91.905 -99.200 -91.000 TRP6 60 1.020 43.738 26.880 93.424 -99.200 -91.000 PHE 62 1.000 48.003 25.547 85.230 -99.200 -91.000 TYR 63 0.840 49.175 34.246 84.755 -99.200 -91.000 TYR 66 0.840 54.705 30.157 75.218 -99.200 -91.000 TYR 67 0.840 59.675 36.642 76.786 -99.200 -91.000 PHE 70 1.000 57.039 42.266 66.395 -99.200 -91.000 TYR 78 0.840 56.401 39.365 62.538 -99.200 -91.000 HIS 84 0.900 44.697 23.296 76.609 -99.200 -91.000 TRP 95 1.040 51.006 42.207 66.280 -99.200 -91.000 TRP6 95 1.020 52.488 43.398 64.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hsbB1 ILE 1 HA -0.01 -0.06 0.15 -0.75 4.18 3.50 1hsbB1 ILE 1 HB 0.00 0.09 -0.24 -0.04 1.89 1.70 1hsbB1 ILE 1 HG12 -0.09 -0.01 -0.06 -0.04 1.49 1.29 1hsbB1 ILE 1 HG13 -0.17 -0.04 -0.02 -0.04 1.21 0.94 1hsbB1 ILE 1 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.88 1hsbB1 ILE 1 HD13 -0.18 0.00 -0.31 -0.04 0.88 0.35 1hsbB1 GLN 2 H 0.05 0.14 0.13 -0.55 8.47 8.24 1hsbB1 GLN 2 HA 0.18 0.32 0.83 -0.75 4.36 4.93 1hsbB1 GLN 2 HB2 0.08 -0.07 0.03 -0.04 2.15 2.15 1hsbB1 GLN 2 HB3 0.13 0.01 0.05 -0.04 2.02 2.16 1hsbB1 GLN 2 HG2 0.08 0.08 -0.05 -0.04 2.40 2.47 1hsbB1 GLN 2 HG3 0.05 -0.07 -0.21 -0.04 2.39 2.12 1hsbB1 GLN 2 HE21 0.02 0.02 -0.07 -0.04 6.97 6.89 1hsbB1 GLN 2 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.63 1hsbB1 ARG 3 H 0.28 0.67 0.35 -0.55 8.46 9.21 1hsbB1 ARG 3 HA 0.11 0.08 0.84 -0.75 4.34 4.62 1hsbB1 ARG 3 HB2 0.20 -0.16 -0.03 -0.04 1.90 1.87 1hsbB1 ARG 3 HB3 0.12 0.21 0.09 -0.04 1.80 2.18 1hsbB1 ARG 3 HG2 0.08 0.08 -0.17 -0.04 1.67 1.62 1hsbB1 ARG 3 HG3 0.11 -0.03 -0.50 -0.04 1.67 1.21 1hsbB1 ARG 3 HD2 0.09 -0.04 -0.26 -0.04 3.22 2.97 1hsbB1 ARG 3 HD3 0.08 0.04 -0.09 -0.04 3.22 3.20 1hsbB1 THR 4 H 0.10 0.11 0.14 -0.55 8.28 8.08 1hsbB1 THR 4 HA 0.10 0.06 0.54 -0.75 4.39 4.33 1hsbB1 THR 4 HB 0.07 -0.03 0.06 -0.04 4.32 4.38 1hsbB1 THR 4 HG23 0.05 0.00 -0.10 -0.04 1.22 1.12 1hsbB1 PRO 5 HA 0.08 0.22 0.45 -0.51 4.44 4.69 1hsbB1 PRO 5 HB2 -0.16 0.08 -0.14 -0.04 2.28 2.01 1hsbB1 PRO 5 HB3 -0.41 -0.02 -0.02 -0.04 2.02 1.52 1hsbB1 PRO 5 HG2 -0.11 0.01 -0.01 -0.04 2.03 1.88 1hsbB1 PRO 5 HG3 -0.29 -0.01 -0.08 -0.04 2.03 1.61 1hsbB1 PRO 5 HD2 -0.05 0.03 0.13 -0.04 3.68 3.75 1hsbB1 PRO 5 HD3 -0.53 0.15 0.12 -0.04 3.65 3.34 1hsbB1 LYS 6 H 0.06 0.63 0.33 -0.55 8.42 8.89 1hsbB1 LYS 6 HA 0.03 0.09 0.66 -0.75 4.32 4.35 1hsbB1 LYS 6 HB2 0.03 -0.08 0.01 -0.04 1.87 1.79 1hsbB1 LYS 6 HB3 0.04 -0.00 -0.01 -0.04 1.79 1.78 1hsbB1 LYS 6 HG2 0.04 0.00 0.03 -0.04 1.46 1.49 1hsbB1 LYS 6 HG3 0.05 0.12 0.00 -0.04 1.46 1.59 1hsbB1 LYS 6 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 1hsbB1 LYS 6 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 1hsbB1 LYS 6 HE2 0.06 0.03 -0.04 -0.04 2.99 3.00 1hsbB1 LYS 6 HE3 0.06 0.04 -0.40 -0.04 2.99 2.66 1hsbB1 ILE 7 H 0.04 0.22 0.11 -0.55 8.25 8.06 1hsbB1 ILE 7 HA 0.04 0.35 1.00 -0.75 4.18 4.81 1hsbB1 ILE 7 HB 0.03 -0.03 0.02 -0.04 1.89 1.86 1hsbB1 ILE 7 HG12 -0.05 0.01 -0.20 -0.04 1.49 1.21 1hsbB1 ILE 7 HG13 -0.02 -0.02 -0.78 -0.04 1.21 0.34 1hsbB1 ILE 7 HG23 0.05 -0.02 -0.24 -0.04 0.93 0.68 1hsbB1 ILE 7 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 1hsbB1 GLN 8 H 0.20 0.56 0.21 -0.55 8.47 8.89 1hsbB1 GLN 8 HA 0.16 0.16 0.65 -0.75 4.36 4.57 1hsbB1 GLN 8 HB2 0.31 -0.07 0.10 -0.04 2.15 2.45 1hsbB1 GLN 8 HB3 0.12 0.07 -0.03 -0.04 2.02 2.14 1hsbB1 GLN 8 HG2 0.09 0.09 0.02 -0.04 2.40 2.56 1hsbB1 GLN 8 HG3 0.17 -0.04 -0.21 -0.04 2.39 2.26 1hsbB1 GLN 8 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.84 1hsbB1 GLN 8 HE22 0.14 -0.03 -0.10 -0.04 7.69 7.66 1hsbB1 VAL 9 H 0.25 0.24 0.10 -0.55 8.24 8.28 1hsbB1 VAL 9 HA 0.16 0.37 1.01 -0.75 4.13 4.91 1hsbB1 VAL 9 HB 0.28 -0.03 -0.04 -0.04 2.12 2.28 1hsbB1 VAL 9 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1hsbB1 VAL 9 HG23 0.11 0.03 -0.17 -0.04 0.95 0.88 1hsbB1 TYR 10 H -0.17 0.62 0.30 -0.55 8.29 8.48 1hsbB1 TYR 10 HA 0.47 0.03 0.58 -0.75 4.56 4.89 1hsbB1 TYR 10 HB2 0.16 0.05 0.07 -0.04 3.06 3.30 1hsbB1 TYR 10 HB3 0.16 0.13 -0.19 -0.04 2.98 3.04 1hsbB1 TYR 10 HD2 0.07 0.08 -0.54 -0.04 7.15 6.72 1hsbB1 TYR 10 HE2 0.04 -0.01 -0.15 -0.04 6.85 6.69 1hsbB1 SER 11 H 0.43 0.14 0.14 -0.55 8.46 8.62 1hsbB1 SER 11 HA -0.16 0.27 1.13 -0.75 4.49 4.97 1hsbB1 SER 11 HB2 0.21 -0.05 0.15 -0.04 3.95 4.22 1hsbB1 SER 11 HB3 0.16 -0.09 0.09 -0.04 3.93 4.05 1hsbB1 ARG 12 H -0.01 0.44 0.28 -0.55 8.46 8.62 1hsbB1 ARG 12 HA -0.05 0.09 0.61 -0.75 4.34 4.23 1hsbB1 ARG 12 HB2 -0.12 -0.01 0.09 -0.04 1.90 1.81 1hsbB1 ARG 12 HB3 -0.16 -0.11 0.15 -0.04 1.80 1.64 1hsbB1 ARG 12 HG2 -0.68 0.04 -0.21 -0.04 1.67 0.78 1hsbB1 ARG 12 HG3 -0.23 0.01 0.01 -0.04 1.67 1.42 1hsbB1 ARG 12 HD2 -0.19 -0.01 -0.06 -0.04 3.22 2.92 1hsbB1 ARG 12 HD3 -0.20 0.00 -0.06 -0.04 3.22 2.93 1hsbB1 HIS 13 H 0.05 -0.03 -0.01 -0.55 8.41 7.88 1hsbB1 HIS 13 HA 0.09 0.21 0.76 -0.75 4.63 4.94 1hsbB1 HIS 13 HB2 0.08 0.00 0.02 -0.04 3.26 3.32 1hsbB1 HIS 13 HB3 0.06 0.07 0.08 -0.04 3.20 3.37 1hsbB1 HIS 13 HD2 0.18 -0.06 0.05 -0.04 6.97 7.09 1hsbB1 HIS 13 HE1 0.04 0.00 -0.07 -0.04 7.75 7.69 1hsbB1 PRO 14 HA 0.14 0.01 0.53 -0.51 4.44 4.62 1hsbB1 PRO 14 HB2 0.08 0.00 0.03 -0.04 2.28 2.35 1hsbB1 PRO 14 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 1hsbB1 PRO 14 HG2 0.08 0.02 0.07 -0.04 2.03 2.16 1hsbB1 PRO 14 HG3 0.09 0.06 0.09 -0.04 2.03 2.23 1hsbB1 PRO 14 HD2 0.16 0.08 0.17 -0.04 3.68 4.05 1hsbB1 PRO 14 HD3 0.17 0.15 0.20 -0.04 3.65 4.14 1hsbB1 ALA 15 H 0.19 0.11 0.20 -0.55 8.40 8.36 1hsbB1 ALA 15 HA 0.13 0.13 0.69 -0.75 4.34 4.53 1hsbB1 ALA 15 HB3 0.41 -0.02 0.08 -0.04 1.41 1.84 1hsbB1 GLU 16 H 0.03 0.38 0.11 -0.55 8.60 8.57 1hsbB1 GLU 16 HA 0.04 0.08 0.70 -0.75 4.29 4.35 1hsbB1 GLU 16 HB2 0.00 0.01 0.08 -0.04 2.09 2.14 1hsbB1 GLU 16 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1hsbB1 GLU 16 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 1hsbB1 GLU 16 HG3 0.04 0.01 -0.73 -0.04 2.34 1.62 1hsbB1 ASN 17 H 0.03 0.11 0.02 -0.55 8.53 8.14 1hsbB1 ASN 17 HA 0.01 0.15 0.25 -0.75 4.76 4.42 1hsbB1 ASN 17 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 1hsbB1 ASN 17 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 1hsbB1 ASN 17 HD21 0.04 0.09 -0.17 -0.04 7.03 6.94 1hsbB1 ASN 17 HD22 0.03 0.00 -0.06 -0.04 7.74 7.67 1hsbB1 GLY 18 H -0.03 0.69 0.24 -0.55 8.43 8.79 1hsbB1 GLY 18 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.79 1hsbB1 GLY 18 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 1hsbB1 LYS 19 H -0.06 0.59 -0.49 -0.55 8.42 7.91 1hsbB1 LYS 19 HA -0.06 0.13 1.11 -0.75 4.32 4.74 1hsbB1 LYS 19 HB2 -0.05 -0.00 0.09 -0.04 1.87 1.87 1hsbB1 LYS 19 HB3 -0.05 0.04 0.02 -0.04 1.79 1.75 1hsbB1 LYS 19 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.28 1hsbB1 LYS 19 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.33 1hsbB1 LYS 19 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1hsbB1 LYS 19 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1hsbB1 LYS 19 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1hsbB1 LYS 19 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1hsbB1 SER 20 H -0.09 0.11 0.20 -0.55 8.46 8.12 1hsbB1 SER 20 HA -0.21 0.12 0.49 -0.75 4.49 4.13 1hsbB1 SER 20 HB2 -0.11 -0.02 0.09 -0.04 3.95 3.86 1hsbB1 SER 20 HB3 -0.09 -0.03 0.18 -0.04 3.93 3.95 1hsbB1 ASN 21 H -0.28 0.45 0.45 -0.55 8.53 8.60 1hsbB1 ASN 21 HA 0.04 0.07 0.68 -0.75 4.76 4.80 1hsbB1 ASN 21 HB2 -0.14 0.24 -0.45 -0.04 2.88 2.49 1hsbB1 ASN 21 HB3 -0.32 -0.01 0.01 -0.04 2.79 2.43 1hsbB1 ASN 21 HD21 0.18 0.33 -0.37 -0.04 7.03 7.13 1hsbB1 ASN 21 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 1hsbB1 PHE 22 H 0.24 0.14 0.26 -0.55 8.34 8.43 1hsbB1 PHE 22 HA 0.10 0.27 0.99 -0.75 4.62 5.22 1hsbB1 PHE 22 HB2 -0.07 -0.11 0.12 -0.04 3.15 3.05 1hsbB1 PHE 22 HB3 -0.02 0.06 -0.04 -0.04 3.06 3.01 1hsbB1 PHE 22 HD2 0.11 -0.05 -0.21 -0.04 7.28 7.08 1hsbB1 PHE 22 HE2 0.10 0.00 -0.07 -0.04 7.38 7.38 1hsbB1 PHE 22 HZ 0.05 0.01 -0.05 -0.04 7.32 7.29 1hsbB1 LEU 23 H -0.23 0.69 0.24 -0.55 8.37 8.52 1hsbB1 LEU 23 HA -0.76 0.14 0.91 -0.75 4.35 3.90 1hsbB1 LEU 23 HB2 -2.37 -0.04 -0.04 -0.04 1.64 -0.85 1hsbB1 LEU 23 HB3 -0.68 -0.01 0.08 -0.04 1.64 0.99 1hsbB1 LEU 23 HG -0.53 0.09 -0.29 -0.04 1.64 0.87 1hsbB1 LEU 23 HD13 -1.34 -0.00 -0.14 -0.04 0.93 -0.59 1hsbB1 LEU 23 HD23 -0.55 -0.02 -0.10 -0.04 0.89 0.18 1hsbB1 ASN 24 H -0.49 0.71 0.34 -0.55 8.53 8.54 1hsbB1 ASN 24 HA -0.11 0.33 1.08 -0.75 4.76 5.30 1hsbB1 ASN 24 HB2 -1.32 0.08 0.01 -0.04 2.88 1.60 1hsbB1 ASN 24 HB3 -0.48 -0.01 -0.12 -0.04 2.79 2.15 1hsbB1 ASN 24 HD21 -0.19 -0.05 -0.14 -0.04 7.03 6.61 1hsbB1 ASN 24 HD22 -0.40 0.05 -0.21 -0.04 7.74 7.13 1hsbB1 CYS 25 H 0.06 0.77 0.30 -0.55 8.50 9.08 1hsbB1 CYS 25 HA 0.09 0.26 0.84 -0.75 4.58 5.02 1hsbB1 CYS 25 HB2 -0.00 -0.02 -0.07 -0.04 2.97 2.84 1hsbB1 CYS 25 HB3 0.08 -0.06 0.12 -0.04 2.97 3.07 1hsbB1 TYR 26 H 0.39 0.67 0.19 -0.55 8.29 8.99 1hsbB1 TYR 26 HA 0.22 0.27 1.14 -0.75 4.56 5.43 1hsbB1 TYR 26 HB2 0.35 -0.03 0.03 -0.04 3.06 3.37 1hsbB1 TYR 26 HB3 0.27 -0.04 0.19 -0.04 2.98 3.36 1hsbB1 TYR 26 HD2 0.13 0.01 -0.10 -0.04 7.15 7.15 1hsbB1 TYR 26 HE2 0.00 -0.03 -0.17 -0.04 6.85 6.61 1hsbB1 VAL 27 H 0.11 0.50 0.24 -0.55 8.24 8.54 1hsbB1 VAL 27 HA -0.06 0.43 1.10 -0.75 4.13 4.85 1hsbB1 VAL 27 HB -0.31 0.03 0.00 -0.04 2.12 1.80 1hsbB1 VAL 27 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.66 1hsbB1 VAL 27 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 1hsbB1 SER 28 H 0.01 0.48 0.27 -0.55 8.46 8.67 1hsbB1 SER 28 HA 0.24 0.32 0.99 -0.75 4.49 5.28 1hsbB1 SER 28 HB2 0.03 -0.07 0.06 -0.04 3.95 3.93 1hsbB1 SER 28 HB3 -0.62 0.01 -0.32 -0.04 3.93 2.96 1hsbB1 GLY 29 H 0.11 0.18 0.07 -0.55 8.43 8.24 1hsbB1 GLY 29 HA2 0.07 -0.07 0.27 -0.51 4.01 3.77 1hsbB1 GLY 29 HA3 0.09 0.05 0.45 -0.51 4.01 4.09 1hsbB1 PHE 30 H 0.05 0.22 -0.30 -0.55 8.34 7.75 1hsbB1 PHE 30 HA 0.03 0.29 0.33 -0.75 4.62 4.51 1hsbB1 PHE 30 HB2 -0.40 0.11 -0.08 -0.04 3.15 2.74 1hsbB1 PHE 30 HB3 -0.21 -0.05 -0.29 -0.04 3.06 2.47 1hsbB1 PHE 30 HD2 0.01 0.13 -0.35 -0.04 7.28 7.03 1hsbB1 PHE 30 HE2 -0.02 0.19 -0.28 -0.04 7.38 7.23 1hsbB1 PHE 30 HZ 0.02 -0.03 -0.24 -0.04 7.32 7.03 1hsbB1 HIS 31 H 0.38 0.58 0.30 -0.55 8.41 9.13 1hsbB1 HIS 31 HA 0.34 -0.01 0.40 -0.75 4.63 4.61 1hsbB1 HIS 31 HB2 0.07 -0.05 -0.32 -0.04 3.26 2.92 1hsbB1 HIS 31 HB3 0.11 0.10 -0.10 -0.04 3.20 3.27 1hsbB1 HIS 31 HD2 -0.26 0.04 -0.22 -0.04 6.97 6.50 1hsbB1 HIS 31 HE1 0.05 -0.06 0.04 -0.04 7.75 7.73 1hsbB1 PRO 32 HA -0.03 0.11 0.39 -0.51 4.44 4.40 1hsbB1 PRO 32 HB2 0.04 -0.11 0.12 -0.04 2.28 2.29 1hsbB1 PRO 32 HB3 0.13 0.11 0.16 -0.04 2.02 2.39 1hsbB1 PRO 32 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1hsbB1 PRO 32 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 1hsbB1 PRO 32 HD2 0.06 0.06 0.66 -0.04 3.68 4.43 1hsbB1 PRO 32 HD3 0.14 0.17 0.14 -0.04 3.65 4.07 1hsbB1 SER 33 H -0.18 0.13 0.13 -0.55 8.46 7.99 1hsbB1 SER 33 HA -0.24 0.12 0.26 -0.75 4.49 3.88 1hsbB1 SER 33 HB2 -0.54 0.01 0.06 -0.04 3.95 3.44 1hsbB1 SER 33 HB3 -2.10 0.03 0.10 -0.04 3.93 1.91 1hsbB1 ASP 34 H 0.01 -0.00 -0.26 -0.55 8.40 7.61 1hsbB1 ASP 34 HA 0.00 0.07 0.42 -0.75 4.63 4.37 1hsbB1 ASP 34 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 1hsbB1 ASP 34 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 1hsbB1 ILE 35 H 0.01 0.27 0.28 -0.55 8.25 8.27 1hsbB1 ILE 35 HA 0.04 0.17 0.76 -0.75 4.18 4.39 1hsbB1 ILE 35 HB -0.13 0.11 -0.43 -0.04 1.89 1.40 1hsbB1 ILE 35 HG12 -0.30 -0.04 -0.17 -0.04 1.49 0.94 1hsbB1 ILE 35 HG13 -0.15 0.20 0.11 -0.04 1.21 1.33 1hsbB1 ILE 35 HG23 -0.13 0.00 -0.13 -0.04 0.93 0.64 1hsbB1 ILE 35 HD13 -0.91 -0.02 -0.13 -0.04 0.88 -0.23 1hsbB1 GLU 36 H -0.10 0.57 0.33 -0.55 8.60 8.85 1hsbB1 GLU 36 HA -0.09 0.14 0.90 -0.75 4.29 4.49 1hsbB1 GLU 36 HB2 -0.04 0.01 -0.09 -0.04 2.09 1.92 1hsbB1 GLU 36 HB3 -0.06 -0.08 0.17 -0.04 1.99 1.97 1hsbB1 GLU 36 HG2 -0.07 0.02 -0.12 -0.04 2.34 2.13 1hsbB1 GLU 36 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 1hsbB1 VAL 37 H -0.26 0.28 0.16 -0.55 8.24 7.86 1hsbB1 VAL 37 HA -0.28 0.34 0.99 -0.75 4.13 4.43 1hsbB1 VAL 37 HB -1.75 -0.01 0.04 -0.04 2.12 0.35 1hsbB1 VAL 37 HG13 -0.47 -0.01 -0.21 -0.04 0.97 0.24 1hsbB1 VAL 37 HG23 -0.43 -0.01 -0.23 -0.04 0.95 0.23 1hsbB1 ASP 38 H -0.16 0.62 0.31 -0.55 8.40 8.63 1hsbB1 ASP 38 HA -0.08 0.18 0.92 -0.75 4.63 4.89 1hsbB1 ASP 38 HB2 -0.06 -0.01 0.03 -0.04 2.71 2.63 1hsbB1 ASP 38 HB3 -0.04 0.04 -0.07 -0.04 2.70 2.60 1hsbB1 LEU 39 H -0.03 0.21 0.18 -0.55 8.37 8.18 1hsbB1 LEU 39 HA -0.03 0.28 0.99 -0.75 4.35 4.84 1hsbB1 LEU 39 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.61 1hsbB1 LEU 39 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 1hsbB1 LEU 39 HG -0.01 -0.02 -0.20 -0.04 1.64 1.37 1hsbB1 LEU 39 HD13 -0.07 0.01 -0.25 -0.04 0.93 0.57 1hsbB1 LEU 39 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.65 1hsbB1 LEU 40 H 0.03 0.66 0.26 -0.55 8.37 8.78 1hsbB1 LEU 40 HA 0.01 0.33 0.95 -0.75 4.35 4.89 1hsbB1 LEU 40 HB2 0.02 -0.14 -0.15 -0.04 1.64 1.34 1hsbB1 LEU 40 HB3 -0.00 -0.01 -0.41 -0.04 1.64 1.18 1hsbB1 LEU 40 HG -0.00 -0.01 -0.51 -0.04 1.64 1.08 1hsbB1 LEU 40 HD13 -0.00 0.01 -0.25 -0.04 0.93 0.64 1hsbB1 LEU 40 HD23 -0.01 0.07 -0.43 -0.04 0.89 0.48 1hsbB1 LYS 41 H -0.01 0.77 0.12 -0.55 8.42 8.74 1hsbB1 LYS 41 HA -0.35 0.28 0.91 -0.75 4.32 4.40 1hsbB1 LYS 41 HB2 0.07 -0.02 -0.04 -0.04 1.87 1.84 1hsbB1 LYS 41 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1hsbB1 LYS 41 HG2 -0.17 0.00 -0.24 -0.04 1.46 1.01 1hsbB1 LYS 41 HG3 -0.68 -0.01 -0.03 -0.04 1.46 0.70 1hsbB1 LYS 41 HD2 0.16 -0.01 -0.05 -0.04 1.69 1.75 1hsbB1 LYS 41 HD3 0.07 0.01 -0.05 -0.04 1.68 1.67 1hsbB1 LYS 41 HE2 0.05 0.00 -0.04 -0.04 2.99 2.97 1hsbB1 LYS 41 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.89 1hsbB1 ASN 42 H -0.19 0.72 0.23 -0.55 8.53 8.76 1hsbB1 ASN 42 HA -0.06 0.01 0.38 -0.75 4.76 4.34 1hsbB1 ASN 42 HB2 -0.05 0.12 0.08 -0.04 2.88 2.99 1hsbB1 ASN 42 HB3 -0.04 0.03 0.19 -0.04 2.79 2.92 1hsbB1 ASN 42 HD21 -0.08 -0.04 -0.06 -0.04 7.03 6.81 1hsbB1 ASN 42 HD22 -0.05 0.07 -0.11 -0.04 7.74 7.60 1hsbB1 GLY 43 H -0.03 0.08 -0.35 -0.55 8.43 7.58 1hsbB1 GLY 43 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 1hsbB1 GLY 43 HA3 -0.01 0.09 0.23 -0.51 4.01 3.81 1hsbB1 GLU 44 H -0.02 0.57 -0.42 -0.55 8.60 8.17 1hsbB1 GLU 44 HA -0.01 0.08 0.53 -0.75 4.29 4.14 1hsbB1 GLU 44 HB2 -0.01 0.10 0.07 -0.04 2.09 2.20 1hsbB1 GLU 44 HB3 -0.00 0.07 -0.24 -0.04 1.99 1.78 1hsbB1 GLU 44 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1hsbB1 GLU 44 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.31 1hsbB1 ARG 45 H -0.00 0.11 0.15 -0.55 8.46 8.16 1hsbB1 ARG 45 HA -0.00 0.18 0.51 -0.75 4.34 4.27 1hsbB1 ARG 45 HB2 -0.01 -0.03 0.14 -0.04 1.90 1.96 1hsbB1 ARG 45 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.80 1hsbB1 ARG 45 HG2 -0.01 0.17 0.05 -0.04 1.67 1.84 1hsbB1 ARG 45 HG3 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1hsbB1 ARG 45 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1hsbB1 ARG 45 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.12 1hsbB1 ILE 46 H 0.01 0.70 0.34 -0.55 8.25 8.75 1hsbB1 ILE 46 HA 0.02 0.01 0.63 -0.75 4.18 4.09 1hsbB1 ILE 46 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 1hsbB1 ILE 46 HG12 0.07 -0.00 -0.08 -0.04 1.49 1.44 1hsbB1 ILE 46 HG13 0.05 0.06 -0.16 -0.04 1.21 1.11 1hsbB1 ILE 46 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1hsbB1 ILE 46 HD13 0.12 -0.01 -0.24 -0.04 0.88 0.70 1hsbB1 GLU 47 H 0.01 0.06 0.12 -0.55 8.60 8.24 1hsbB1 GLU 47 HA 0.00 0.16 0.39 -0.75 4.29 4.09 1hsbB1 GLU 47 HB2 0.01 -0.06 0.19 -0.04 2.09 2.18 1hsbB1 GLU 47 HB3 0.00 0.03 0.03 -0.04 1.99 2.00 1hsbB1 GLU 47 HG2 0.01 0.09 -0.04 -0.04 2.34 2.36 1hsbB1 GLU 47 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1hsbB1 LYS 48 H 0.00 0.07 0.01 -0.55 8.42 7.95 1hsbB1 LYS 48 HA -0.01 0.26 0.87 -0.75 4.32 4.68 1hsbB1 LYS 48 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.88 1hsbB1 LYS 48 HB3 -0.00 -0.05 0.25 -0.04 1.79 1.95 1hsbB1 LYS 48 HG2 -0.03 0.01 0.02 -0.04 1.46 1.42 1hsbB1 LYS 48 HG3 -0.02 0.05 0.05 -0.04 1.46 1.50 1hsbB1 LYS 48 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1hsbB1 LYS 48 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1hsbB1 LYS 48 HE2 0.01 -0.01 0.07 -0.04 2.99 3.02 1hsbB1 LYS 48 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1hsbB1 VAL 49 H -0.01 0.40 -0.17 -0.55 8.24 7.90 1hsbB1 VAL 49 HA -0.09 0.16 0.87 -0.75 4.13 4.31 1hsbB1 VAL 49 HB 0.03 0.07 0.10 -0.04 2.12 2.28 1hsbB1 VAL 49 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 1hsbB1 VAL 49 HG23 -0.01 -0.06 -0.17 -0.04 0.95 0.66 1hsbB1 GLU 50 H -0.39 0.60 0.36 -0.55 8.60 8.63 1hsbB1 GLU 50 HA -0.30 0.15 0.77 -0.75 4.29 4.15 1hsbB1 GLU 50 HB2 -0.46 0.00 0.05 -0.04 2.09 1.64 1hsbB1 GLU 50 HB3 -1.73 -0.03 0.02 -0.04 1.99 0.21 1hsbB1 GLU 50 HG2 -0.10 -0.02 -0.03 -0.04 2.34 2.15 1hsbB1 GLU 50 HG3 -0.26 0.02 0.11 -0.04 2.34 2.18 1hsbB1 HIS 51 H -0.63 0.24 0.26 -0.55 8.41 7.73 1hsbB1 HIS 51 HA -0.17 0.28 0.83 -0.75 4.63 4.81 1hsbB1 HIS 51 HB2 -0.76 -0.03 0.09 -0.04 3.26 2.52 1hsbB1 HIS 51 HB3 -1.41 -0.03 -0.02 -0.04 3.20 1.69 1hsbB1 HIS 51 HD2 -0.11 0.02 -0.08 -0.04 6.97 6.75 1hsbB1 HIS 51 HE1 -0.04 -0.06 0.03 -0.04 7.75 7.63 1hsbB1 SER 52 H 0.14 0.33 0.30 -0.55 8.46 8.68 1hsbB1 SER 52 HA 0.09 0.05 0.50 -0.75 4.49 4.38 1hsbB1 SER 52 HB2 0.11 0.06 0.16 -0.04 3.95 4.23 1hsbB1 SER 52 HB3 0.11 0.00 0.15 -0.04 3.93 4.15 1hsbB1 ASP 53 H 0.06 0.08 0.17 -0.55 8.40 8.17 1hsbB1 ASP 53 HA 0.08 0.08 0.72 -0.75 4.63 4.75 1hsbB1 ASP 53 HB2 0.03 -0.03 0.15 -0.04 2.71 2.81 1hsbB1 ASP 53 HB3 0.03 0.08 0.06 -0.04 2.70 2.82 1hsbB1 LEU 54 H 0.03 0.08 0.17 -0.55 8.37 8.11 1hsbB1 LEU 54 HA -0.02 0.12 0.45 -0.75 4.35 4.15 1hsbB1 LEU 54 HB2 -0.05 0.01 0.18 -0.04 1.64 1.73 1hsbB1 LEU 54 HB3 -0.01 -0.06 0.17 -0.04 1.64 1.71 1hsbB1 LEU 54 HG 0.06 0.06 -0.10 -0.04 1.64 1.62 1hsbB1 LEU 54 HD13 -0.28 0.02 0.05 -0.04 0.93 0.68 1hsbB1 LEU 54 HD23 -0.39 -0.02 0.00 -0.04 0.89 0.44 1hsbB1 SER 55 H -0.21 0.43 0.41 -0.55 8.46 8.55 1hsbB1 SER 55 HA -0.09 0.10 0.50 -0.75 4.49 4.25 1hsbB1 SER 55 HB2 -0.13 0.11 -0.03 -0.04 3.95 3.86 1hsbB1 SER 55 HB3 -0.54 -0.02 0.05 -0.04 3.93 3.38 1hsbB1 PHE 56 H -0.56 0.24 0.19 -0.55 8.34 7.67 1hsbB1 PHE 56 HA -0.21 0.11 0.88 -0.75 4.62 4.64 1hsbB1 PHE 56 HB2 -0.26 0.09 -0.36 -0.04 3.15 2.58 1hsbB1 PHE 56 HB3 -0.34 0.01 -0.34 -0.04 3.06 2.34 1hsbB1 PHE 56 HD2 0.03 0.08 -0.24 -0.04 7.28 7.11 1hsbB1 PHE 56 HE2 0.12 -0.00 -0.06 -0.04 7.38 7.40 1hsbB1 PHE 56 HZ 0.26 -0.02 -0.03 -0.04 7.32 7.50 1hsbB1 SER 57 H 0.14 0.65 0.14 -0.55 8.46 8.85 1hsbB1 SER 57 HA 0.10 0.18 0.67 -0.75 4.49 4.68 1hsbB1 SER 57 HB2 0.06 -0.07 0.04 -0.04 3.95 3.94 1hsbB1 SER 57 HB3 0.03 -0.10 0.15 -0.04 3.93 3.96 1hsbB1 LYS 58 H -0.06 0.15 0.14 -0.55 8.42 8.09 1hsbB1 LYS 58 HA -0.30 0.13 0.19 -0.75 4.32 3.59 1hsbB1 LYS 58 HB2 -0.11 0.01 0.15 -0.04 1.87 1.87 1hsbB1 LYS 58 HB3 -0.12 -0.01 0.13 -0.04 1.79 1.75 1hsbB1 LYS 58 HG2 -0.12 0.00 0.02 -0.04 1.46 1.33 1hsbB1 LYS 58 HG3 -0.21 0.03 -0.04 -0.04 1.46 1.19 1hsbB1 LYS 58 HD2 -0.29 0.02 0.09 -0.04 1.69 1.46 1hsbB1 LYS 58 HD3 -0.14 -0.00 0.03 -0.04 1.68 1.53 1hsbB1 LYS 58 HE2 -0.25 0.01 0.04 -0.04 2.99 2.75 1hsbB1 LYS 58 HE3 -0.17 0.01 0.02 -0.04 2.99 2.81 1hsbB1 ASP 59 H -0.11 0.01 -0.30 -0.55 8.40 7.45 1hsbB1 ASP 59 HA -0.19 0.17 0.22 -0.75 4.63 4.07 1hsbB1 ASP 59 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 1hsbB1 ASP 59 HB3 -0.04 -0.02 0.03 -0.04 2.70 2.63 1hsbB1 TRP 60 H -0.29 0.46 -0.73 -0.55 7.97 6.86 1hsbB1 TRP 60 HA -0.15 0.08 0.12 -0.75 4.62 3.92 1hsbB1 TRP 60 HB2 -0.22 0.19 0.19 -0.04 3.23 3.34 1hsbB1 TRP 60 HB3 -0.36 -0.06 0.12 -0.04 3.23 2.89 1hsbB1 TRP 60 HD1 -0.10 0.07 -0.21 -0.04 7.22 6.94 1hsbB1 TRP 60 HE1 -0.05 -0.04 -0.04 -0.04 10.20 10.03 1hsbB1 TRP 60 HE3 -0.76 -0.02 -0.03 -0.04 7.59 6.75 1hsbB1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 1hsbB1 TRP 60 HZ3 0.11 -0.03 -0.03 -0.04 7.13 7.14 1hsbB1 TRP 60 HH2 0.05 -0.04 -0.01 -0.04 7.19 7.15 1hsbB1 SER 61 H 0.01 -0.13 -0.49 -0.55 8.46 7.30 1hsbB1 SER 61 HA -0.03 0.25 0.28 -0.75 4.49 4.24 1hsbB1 SER 61 HB2 0.04 0.10 -0.41 -0.04 3.95 3.63 1hsbB1 SER 61 HB3 0.05 0.06 -0.18 -0.04 3.93 3.82 1hsbB1 PHE 62 H -0.35 0.67 0.24 -0.55 8.34 8.35 1hsbB1 PHE 62 HA -0.18 0.17 1.09 -0.75 4.62 4.94 1hsbB1 PHE 62 HB2 -1.55 0.02 0.02 -0.04 3.15 1.59 1hsbB1 PHE 62 HB3 -0.59 0.03 0.11 -0.04 3.06 2.58 1hsbB1 PHE 62 HD2 -0.33 0.15 -0.13 -0.04 7.28 6.93 1hsbB1 PHE 62 HE2 -0.45 -0.08 -0.03 -0.04 7.38 6.78 1hsbB1 PHE 62 HZ -0.17 -0.03 0.00 -0.04 7.32 7.08 1hsbB1 TYR 63 H -0.23 0.66 0.34 -0.55 8.29 8.51 1hsbB1 TYR 63 HA 0.22 0.30 0.55 -0.75 4.56 4.88 1hsbB1 TYR 63 HB2 -0.06 0.06 0.05 -0.04 3.06 3.07 1hsbB1 TYR 63 HB3 0.01 -0.10 0.03 -0.04 2.98 2.88 1hsbB1 TYR 63 HD2 0.17 -0.03 -0.35 -0.04 7.15 6.91 1hsbB1 TYR 63 HE2 0.05 0.05 -0.27 -0.04 6.85 6.64 1hsbB1 LEU 64 H 0.32 0.66 0.31 -0.55 8.37 9.11 1hsbB1 LEU 64 HA 0.23 0.08 0.60 -0.75 4.35 4.50 1hsbB1 LEU 64 HB2 0.36 -0.02 0.01 -0.04 1.64 1.95 1hsbB1 LEU 64 HB3 0.04 0.02 -0.04 -0.04 1.64 1.62 1hsbB1 LEU 64 HG 0.22 0.01 -0.39 -0.04 1.64 1.44 1hsbB1 LEU 64 HD13 0.15 0.00 -0.07 -0.04 0.93 0.97 1hsbB1 LEU 64 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1hsbB1 LEU 65 H 0.22 0.10 0.17 -0.55 8.37 8.32 1hsbB1 LEU 65 HA 0.38 0.30 1.04 -0.75 4.35 5.32 1hsbB1 LEU 65 HB2 0.27 0.01 0.03 -0.04 1.64 1.91 1hsbB1 LEU 65 HB3 0.17 -0.11 0.15 -0.04 1.64 1.82 1hsbB1 LEU 65 HG 0.19 0.05 -0.33 -0.04 1.64 1.52 1hsbB1 LEU 65 HD13 0.16 0.03 -0.13 -0.04 0.93 0.94 1hsbB1 LEU 65 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 1hsbB1 TYR 66 H 0.41 0.70 0.32 -0.55 8.29 9.17 1hsbB1 TYR 66 HA 0.11 0.38 1.09 -0.75 4.56 5.40 1hsbB1 TYR 66 HB2 0.03 -0.04 0.13 -0.04 3.06 3.14 1hsbB1 TYR 66 HB3 -0.00 -0.00 -0.04 -0.04 2.98 2.89 1hsbB1 TYR 66 HD2 0.06 0.03 -0.18 -0.04 7.15 7.02 1hsbB1 TYR 66 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 1hsbB1 TYR 67 H -0.27 0.63 0.38 -0.55 8.29 8.48 1hsbB1 TYR 67 HA -0.04 0.44 1.11 -0.75 4.56 5.32 1hsbB1 TYR 67 HB2 -0.00 -0.05 -0.09 -0.04 3.06 2.88 1hsbB1 TYR 67 HB3 -0.06 -0.00 -0.25 -0.04 2.98 2.63 1hsbB1 TYR 67 HD2 -0.01 -0.03 -0.39 -0.04 7.15 6.68 1hsbB1 TYR 67 HE2 -0.07 -0.02 -0.21 -0.04 6.85 6.51 1hsbB1 THR 68 H 0.06 0.50 0.35 -0.55 8.28 8.65 1hsbB1 THR 68 HA 0.08 0.09 0.61 -0.75 4.39 4.42 1hsbB1 THR 68 HB -0.04 -0.02 -0.11 -0.04 4.32 4.11 1hsbB1 THR 68 HG23 -0.08 0.02 -0.12 -0.04 1.22 1.00 1hsbB1 GLU 69 H 0.10 0.14 0.21 -0.55 8.60 8.50 1hsbB1 GLU 69 HA -0.42 0.25 0.87 -0.75 4.29 4.23 1hsbB1 GLU 69 HB2 -0.01 -0.02 0.20 -0.04 2.09 2.22 1hsbB1 GLU 69 HB3 -0.04 -0.03 0.18 -0.04 1.99 2.05 1hsbB1 GLU 69 HG2 -0.20 -0.03 0.02 -0.04 2.34 2.09 1hsbB1 GLU 69 HG3 -0.58 0.11 0.15 -0.04 2.34 1.97 1hsbB1 PHE 70 H -0.01 0.54 0.19 -0.55 8.34 8.51 1hsbB1 PHE 70 HA -0.15 0.09 0.16 -0.75 4.62 3.96 1hsbB1 PHE 70 HB2 -0.38 -0.02 0.02 -0.04 3.15 2.73 1hsbB1 PHE 70 HB3 -0.32 0.08 -0.21 -0.04 3.06 2.58 1hsbB1 PHE 70 HD2 -1.06 -0.01 -0.38 -0.04 7.28 5.79 1hsbB1 PHE 70 HE2 -0.93 0.01 -0.24 -0.04 7.38 6.18 1hsbB1 PHE 70 HZ -1.50 -0.01 -0.13 -0.04 7.32 5.64 1hsbB1 THR 71 H -0.12 0.21 0.02 -0.55 8.28 7.84 1hsbB1 THR 71 HA -0.46 0.36 0.76 -0.75 4.39 4.30 1hsbB1 THR 71 HB -0.07 -0.07 0.04 -0.04 4.32 4.18 1hsbB1 THR 71 HG23 -0.08 0.03 -0.29 -0.04 1.22 0.84 1hsbB1 PRO 72 HA 0.09 0.06 0.47 -0.51 4.44 4.55 1hsbB1 PRO 72 HB2 0.11 -0.04 -0.22 -0.04 2.28 2.08 1hsbB1 PRO 72 HB3 0.50 0.03 0.01 -0.04 2.02 2.52 1hsbB1 PRO 72 HG2 -0.10 0.03 -0.01 -0.04 2.03 1.91 1hsbB1 PRO 72 HG3 -0.32 0.00 -0.01 -0.04 2.03 1.66 1hsbB1 PRO 72 HD2 -0.40 0.57 0.23 -0.04 3.68 4.04 1hsbB1 PRO 72 HD3 -1.35 0.11 -0.09 -0.04 3.65 2.27 1hsbB1 THR 73 H 0.27 0.34 0.23 -0.55 8.28 8.58 1hsbB1 THR 73 HA 0.06 0.08 0.57 -0.75 4.39 4.35 1hsbB1 THR 73 HB 0.06 -0.06 0.21 -0.04 4.32 4.50 1hsbB1 THR 73 HG23 0.07 0.08 -0.15 -0.04 1.22 1.18 1hsbB1 GLU 74 H 0.05 0.14 0.16 -0.55 8.60 8.41 1hsbB1 GLU 74 HA 0.05 0.16 0.62 -0.75 4.29 4.36 1hsbB1 GLU 74 HB2 0.03 -0.05 0.15 -0.04 2.09 2.18 1hsbB1 GLU 74 HB3 0.02 0.06 -0.04 -0.04 1.99 2.00 1hsbB1 GLU 74 HG2 0.02 0.05 0.06 -0.04 2.34 2.42 1hsbB1 GLU 74 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 1hsbB1 LYS 75 H 0.05 -0.02 -0.00 -0.55 8.42 7.89 1hsbB1 LYS 75 HA 0.03 0.36 1.11 -0.75 4.32 5.07 1hsbB1 LYS 75 HB2 0.02 -0.04 0.06 -0.04 1.87 1.86 1hsbB1 LYS 75 HB3 0.01 0.03 0.05 -0.04 1.79 1.85 1hsbB1 LYS 75 HG2 0.01 0.08 -0.07 -0.04 1.46 1.45 1hsbB1 LYS 75 HG3 0.02 -0.10 -0.14 -0.04 1.46 1.20 1hsbB1 LYS 75 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1hsbB1 LYS 75 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 1hsbB1 LYS 75 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1hsbB1 LYS 75 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1hsbB1 ASP 76 H 0.08 -0.06 -0.10 -0.55 8.40 7.77 1hsbB1 ASP 76 HA -0.04 0.11 0.71 -0.75 4.63 4.66 1hsbB1 ASP 76 HB2 0.18 -0.04 0.04 -0.04 2.71 2.85 1hsbB1 ASP 76 HB3 -0.32 0.04 -0.10 -0.04 2.70 2.27 1hsbB1 GLU 77 H -0.11 0.09 0.23 -0.55 8.60 8.26 1hsbB1 GLU 77 HA 0.12 0.27 0.79 -0.75 4.29 4.72 1hsbB1 GLU 77 HB2 -0.02 -0.19 0.14 -0.04 2.09 1.98 1hsbB1 GLU 77 HB3 0.05 0.09 0.01 -0.04 1.99 2.10 1hsbB1 GLU 77 HG2 0.03 0.09 -0.05 -0.04 2.34 2.37 1hsbB1 GLU 77 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1hsbB1 TYR 78 H 0.44 0.29 0.28 -0.55 8.29 8.75 1hsbB1 TYR 78 HA 0.09 0.48 1.10 -0.75 4.56 5.48 1hsbB1 TYR 78 HB2 0.41 -0.04 0.08 -0.04 3.06 3.46 1hsbB1 TYR 78 HB3 -0.06 0.03 0.09 -0.04 2.98 2.99 1hsbB1 TYR 78 HD2 0.26 0.08 -0.11 -0.04 7.15 7.33 1hsbB1 TYR 78 HE2 0.17 -0.01 -0.10 -0.04 6.85 6.87 1hsbB1 ALA 79 H 0.16 0.53 0.36 -0.55 8.40 8.90 1hsbB1 ALA 79 HA 0.16 0.07 0.72 -0.75 4.34 4.54 1hsbB1 ALA 79 HB3 0.06 0.01 -0.19 -0.04 1.41 1.25 1hsbB1 CYS 80 H 0.06 0.73 0.32 -0.55 8.50 9.05 1hsbB1 CYS 80 HA -0.02 0.31 1.02 -0.75 4.58 5.14 1hsbB1 CYS 80 HB2 0.01 -0.02 -0.05 -0.04 2.97 2.86 1hsbB1 CYS 80 HB3 0.03 -0.02 0.09 -0.04 2.97 3.02 1hsbB1 ARG 81 H -0.06 0.60 0.29 -0.55 8.46 8.74 1hsbB1 ARG 81 HA -0.03 0.29 0.87 -0.75 4.34 4.71 1hsbB1 ARG 81 HB2 -0.02 -0.04 -0.14 -0.04 1.90 1.65 1hsbB1 ARG 81 HB3 -0.05 -0.06 0.05 -0.04 1.80 1.70 1hsbB1 ARG 81 HG2 -0.03 0.06 -0.20 -0.04 1.67 1.45 1hsbB1 ARG 81 HG3 -0.02 -0.01 -0.16 -0.04 1.67 1.44 1hsbB1 ARG 81 HD2 -0.04 -0.04 -0.20 -0.04 3.22 2.91 1hsbB1 ARG 81 HD3 -0.03 0.01 -0.16 -0.04 3.22 3.00 1hsbB1 VAL 82 H -0.05 0.63 0.33 -0.55 8.24 8.60 1hsbB1 VAL 82 HA -0.14 0.39 1.10 -0.75 4.13 4.72 1hsbB1 VAL 82 HB -0.08 0.01 0.11 -0.04 2.12 2.12 1hsbB1 VAL 82 HG13 -0.18 -0.00 -0.15 -0.04 0.97 0.60 1hsbB1 VAL 82 HG23 -0.13 -0.02 -0.28 -0.04 0.95 0.48 1hsbB1 ASN 83 H -0.09 0.66 0.43 -0.55 8.53 8.99 1hsbB1 ASN 83 HA -0.02 0.19 0.98 -0.75 4.76 5.16 1hsbB1 ASN 83 HB2 -0.04 -0.03 -0.08 -0.04 2.88 2.69 1hsbB1 ASN 83 HB3 -0.03 -0.04 -0.00 -0.04 2.79 2.68 1hsbB1 ASN 83 HD21 -0.02 0.04 -0.09 -0.04 7.03 6.92 1hsbB1 ASN 83 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 1hsbB1 HIS 84 H 0.05 0.36 0.15 -0.55 8.41 8.43 1hsbB1 HIS 84 HA -0.05 0.17 0.70 -0.75 4.63 4.71 1hsbB1 HIS 84 HB2 -0.12 0.07 -0.28 -0.04 3.26 2.89 1hsbB1 HIS 84 HB3 -0.04 -0.04 -0.09 -0.04 3.20 2.99 1hsbB1 HIS 84 HD2 -0.04 0.19 0.13 -0.04 6.97 7.20 1hsbB1 HIS 84 HE1 0.18 0.25 -0.04 -0.04 7.75 8.08 1hsbB1 VAL 85 H -0.57 0.26 0.14 -0.55 8.24 7.52 1hsbB1 VAL 85 HA -0.09 0.07 0.26 -0.75 4.13 3.62 1hsbB1 VAL 85 HB -0.22 -0.00 0.16 -0.04 2.12 2.02 1hsbB1 VAL 85 HG13 -0.29 0.02 0.04 -0.04 0.97 0.70 1hsbB1 VAL 85 HG23 -0.06 0.00 0.04 -0.04 0.95 0.89 1hsbB1 THR 86 H 0.08 0.05 -0.38 -0.55 8.28 7.48 1hsbB1 THR 86 HA 0.05 0.10 0.37 -0.75 4.39 4.16 1hsbB1 THR 86 HB 0.11 -0.02 0.03 -0.04 4.32 4.40 1hsbB1 THR 86 HG23 0.15 -0.01 -0.17 -0.04 1.22 1.15 1hsbB1 LEU 87 H 0.05 0.68 -0.29 -0.55 8.37 8.26 1hsbB1 LEU 87 HA 0.03 0.10 0.93 -0.75 4.35 4.66 1hsbB1 LEU 87 HB2 0.04 -0.11 0.13 -0.04 1.64 1.65 1hsbB1 LEU 87 HB3 0.02 0.25 0.04 -0.04 1.64 1.91 1hsbB1 LEU 87 HG 0.08 -0.10 -0.18 -0.04 1.64 1.40 1hsbB1 LEU 87 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 1hsbB1 LEU 87 HD23 0.02 0.04 -0.01 -0.04 0.89 0.89 1hsbB1 SER 88 H 0.01 0.11 0.13 -0.55 8.46 8.16 1hsbB1 SER 88 HA 0.00 0.15 0.60 -0.75 4.49 4.50 1hsbB1 SER 88 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 1hsbB1 SER 88 HB3 0.01 0.01 0.08 -0.04 3.93 3.98 1hsbB1 GLN 89 H 0.01 0.15 -0.02 -0.55 8.47 8.06 1hsbB1 GLN 89 HA -0.00 0.15 0.43 -0.75 4.36 4.19 1hsbB1 GLN 89 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 1hsbB1 GLN 89 HB3 0.00 -0.00 -0.03 -0.04 2.02 1.94 1hsbB1 GLN 89 HG2 0.00 0.02 -0.14 -0.04 2.40 2.23 1hsbB1 GLN 89 HG3 0.00 0.03 -0.05 -0.04 2.39 2.33 1hsbB1 GLN 89 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.89 1hsbB1 GLN 89 HE22 0.00 0.02 -0.02 -0.04 7.69 7.66 1hsbB1 PRO 90 HA -0.01 0.18 0.57 -0.51 4.44 4.66 1hsbB1 PRO 90 HB2 -0.02 -0.03 -0.14 -0.04 2.28 2.05 1hsbB1 PRO 90 HB3 -0.03 0.02 -0.13 -0.04 2.02 1.85 1hsbB1 PRO 90 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.98 1hsbB1 PRO 90 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 1hsbB1 PRO 90 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 1hsbB1 PRO 90 HD3 -0.01 0.15 0.12 -0.04 3.65 3.87 1hsbB1 LYS 91 H -0.02 0.65 0.39 -0.55 8.42 8.88 1hsbB1 LYS 91 HA -0.00 0.11 0.79 -0.75 4.32 4.47 1hsbB1 LYS 91 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 1hsbB1 LYS 91 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.83 1hsbB1 LYS 91 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 1hsbB1 LYS 91 HG3 0.00 0.01 0.04 -0.04 1.46 1.48 1hsbB1 LYS 91 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1hsbB1 LYS 91 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1hsbB1 LYS 91 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 1hsbB1 LYS 91 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1hsbB1 ILE 92 H 0.00 0.21 0.11 -0.55 8.25 8.02 1hsbB1 ILE 92 HA 0.00 0.33 1.06 -0.75 4.18 4.81 1hsbB1 ILE 92 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 1hsbB1 ILE 92 HG12 -0.01 -0.00 -0.14 -0.04 1.49 1.30 1hsbB1 ILE 92 HG13 -0.00 -0.00 -0.34 -0.04 1.21 0.82 1hsbB1 ILE 92 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.65 1hsbB1 ILE 92 HD13 0.00 -0.00 -0.11 -0.04 0.88 0.73 1hsbB1 VAL 93 H 0.03 0.78 0.26 -0.55 8.24 8.76 1hsbB1 VAL 93 HA 0.04 0.11 0.81 -0.75 4.13 4.34 1hsbB1 VAL 93 HB 0.05 -0.04 0.09 -0.04 2.12 2.19 1hsbB1 VAL 93 HG13 0.08 0.02 -0.10 -0.04 0.97 0.93 1hsbB1 VAL 93 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1hsbB1 LYS 94 H 0.06 0.17 0.09 -0.55 8.42 8.18 1hsbB1 LYS 94 HA 0.13 0.05 0.70 -0.75 4.32 4.44 1hsbB1 LYS 94 HB2 0.08 0.10 0.07 -0.04 1.87 2.08 1hsbB1 LYS 94 HB3 0.06 -0.03 0.04 -0.04 1.79 1.82 1hsbB1 LYS 94 HG2 0.04 -0.03 0.10 -0.04 1.46 1.52 1hsbB1 LYS 94 HG3 0.03 -0.00 -0.11 -0.04 1.46 1.34 1hsbB1 LYS 94 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1hsbB1 LYS 94 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1hsbB1 LYS 94 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1hsbB1 LYS 94 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1hsbB1 TRP 95 H 0.34 0.51 0.20 -0.55 7.97 8.48 1hsbB1 TRP 95 HA 0.07 0.10 0.64 -0.75 4.62 4.68 1hsbB1 TRP 95 HB2 0.04 -0.01 -0.12 -0.04 3.23 3.10 1hsbB1 TRP 95 HB3 0.14 -0.00 0.05 -0.04 3.23 3.38 1hsbB1 TRP 95 HD1 0.08 0.18 -0.39 -0.04 7.22 7.05 1hsbB1 TRP 95 HE1 0.13 -0.08 -0.12 -0.04 10.20 10.10 1hsbB1 TRP 95 HE3 0.36 -0.03 -0.02 -0.04 7.59 7.86 1hsbB1 TRP 95 HZ2 0.20 0.03 -0.02 -0.04 7.44 7.60 1hsbB1 TRP 95 HZ3 0.31 0.01 -0.01 -0.04 7.13 7.40 1hsbB1 TRP 95 HH2 0.11 -0.01 -0.05 -0.04 7.19 7.20 1hsbB1 ASP 96 H -0.07 0.31 0.20 -0.55 8.40 8.29 1hsbB1 ASP 96 HA -0.40 0.20 0.88 -0.75 4.63 4.56 1hsbB1 ASP 96 HB2 -0.08 0.12 0.04 -0.04 2.71 2.74 1hsbB1 ASP 96 HB3 -0.08 -0.01 0.16 -0.04 2.70 2.72 1hsbB1 ARG 97 H -0.72 0.24 0.07 -0.55 8.46 7.49 1hsbB1 ARG 97 HA -0.18 0.07 0.44 -0.75 4.34 3.91 1hsbB1 ARG 97 HB2 -0.01 0.01 0.13 -0.04 1.90 1.99 1hsbB1 ARG 97 HB3 -0.88 0.01 0.07 -0.04 1.80 0.96 1hsbB1 ARG 97 HG2 -0.29 -0.04 0.05 -0.04 1.67 1.35 1hsbB1 ARG 97 HG3 -0.12 0.05 -0.22 -0.04 1.67 1.34 1hsbB1 ARG 97 HD2 -0.07 0.02 -0.03 -0.04 3.22 3.09 1hsbB1 ARG 97 HD3 -0.01 0.05 -0.05 -0.04 3.22 3.17 1hsbB1 ASP 98 H -0.15 0.04 -0.38 -0.55 8.40 7.36 1hsbB1 ASP 98 HA -0.01 0.19 0.79 -0.75 4.63 4.84 1hsbB1 ASP 98 HB2 -0.05 -0.01 -0.05 -0.04 2.71 2.57 1hsbB1 ASP 98 HB3 -0.02 0.04 0.12 -0.04 2.70 2.80 1hsbB1 MET 99 H -0.00 0.34 -0.30 -0.55 8.47 7.97 1hsbB1 MET 99 HA 0.03 0.25 0.50 -0.75 4.52 4.55 1hsbB1 MET 99 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 1hsbB1 MET 99 HB3 0.03 0.01 0.10 -0.04 2.03 2.12 1hsbB1 MET 99 HG2 0.00 0.10 -0.02 -0.04 2.63 2.67 1hsbB1 MET 99 HG3 -0.01 -0.14 -0.56 -0.04 2.56 1.81 1hsbB1 MET 99 HE3 0.02 -0.01 0.04 -0.04 2.10 2.12