============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 3 0.840 33.320 22.861 16.127 -99.200 -91.000 TRP 21 1.040 20.643 5.913 22.466 -99.200 -91.000 TRP6 21 1.020 20.960 4.394 20.692 -99.200 -91.000 PHE 40 1.000 22.357 -6.402 5.488 -99.200 -91.000 TYR 49 0.840 29.104 -1.638 -0.595 -99.200 -91.000 PHE 50 1.000 27.097 -4.214 5.653 -99.200 -91.000 HIS 68 0.900 28.027 -4.551 11.405 -99.200 -91.000 TYR 74 0.840 27.056 -1.103 23.411 -99.200 -91.000 PHE 79 1.000 28.222 8.474 15.826 -99.200 -91.000 PHE 96 1.000 32.511 4.635 15.631 -99.200 -91.000 HIS 100 0.900 31.149 3.315 8.233 -99.200 -91.000 PHE 110 1.000 27.311 6.490 7.666 -99.200 -91.000 PHE 126 1.000 10.330 7.346 20.180 -99.200 -91.000 TYR 130 0.840 10.465 12.008 18.440 -99.200 -91.000 TRP 134 1.040 17.353 9.273 15.639 -99.200 -91.000 TRP6 134 1.020 19.337 8.292 16.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5hbiB1 SER 2 HA 0.00 0.09 0.20 -0.75 4.49 4.03 5hbiB1 SER 2 HB2 0.02 -0.00 0.11 -0.04 3.95 4.04 5hbiB1 SER 2 HB3 0.02 0.09 0.07 -0.04 3.93 4.07 5hbiB1 VAL 3 H 0.01 0.15 0.10 -0.55 8.24 7.95 5hbiB1 VAL 3 HA -0.03 0.18 0.42 -0.75 4.13 3.95 5hbiB1 VAL 3 HB 0.02 -0.09 0.10 -0.04 2.12 2.11 5hbiB1 VAL 3 HG13 -0.05 0.05 -0.06 -0.04 0.97 0.87 5hbiB1 VAL 3 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 5hbiB1 TYR 4 H 0.14 0.10 -0.03 -0.55 8.29 7.94 5hbiB1 TYR 4 HA -0.04 0.07 0.38 -0.75 4.56 4.21 5hbiB1 TYR 4 HB2 -0.03 0.01 0.09 -0.04 3.06 3.09 5hbiB1 TYR 4 HB3 -0.03 0.02 0.02 -0.04 2.98 2.96 5hbiB1 TYR 4 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.98 5hbiB1 TYR 4 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.66 5hbiB1 ASP 5 H 0.07 0.11 -0.46 -0.55 8.40 7.58 5hbiB1 ASP 5 HA -0.04 0.01 0.31 -0.75 4.63 4.15 5hbiB1 ASP 5 HB2 -0.00 0.34 0.09 -0.04 2.71 3.09 5hbiB1 ASP 5 HB3 -0.02 -0.02 -0.08 -0.04 2.70 2.55 5hbiB1 ALA 6 H -0.04 0.49 -0.13 -0.55 8.40 8.17 5hbiB1 ALA 6 HA -0.07 0.00 0.33 -0.75 4.34 3.85 5hbiB1 ALA 6 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 5hbiB1 ALA 7 H -0.13 0.47 -0.25 -0.55 8.40 7.94 5hbiB1 ALA 7 HA -0.15 0.02 0.43 -0.75 4.34 3.89 5hbiB1 ALA 7 HB3 -0.21 -0.01 0.12 -0.04 1.41 1.28 5hbiB1 ALA 8 H -0.37 0.67 0.09 -0.55 8.40 8.25 5hbiB1 ALA 8 HA -0.24 -0.01 0.29 -0.75 4.34 3.63 5hbiB1 ALA 8 HB3 -0.34 -0.02 0.09 -0.04 1.41 1.10 5hbiB1 GLN 9 H -0.12 0.34 -0.60 -0.55 8.47 7.54 5hbiB1 GLN 9 HA -0.08 0.08 0.74 -0.75 4.36 4.34 5hbiB1 GLN 9 HB2 -0.06 -0.13 0.10 -0.04 2.15 2.02 5hbiB1 GLN 9 HB3 -0.06 0.00 0.03 -0.04 2.02 1.95 5hbiB1 GLN 9 HG2 -0.06 -0.08 -0.01 -0.04 2.40 2.21 5hbiB1 GLN 9 HG3 -0.08 0.43 0.03 -0.04 2.39 2.73 5hbiB1 GLN 9 HE21 -0.05 -0.10 -0.02 -0.04 6.97 6.77 5hbiB1 GLN 9 HE22 -0.05 0.04 0.00 -0.04 7.69 7.63 5hbiB1 LEU 10 H -0.12 0.68 -0.04 -0.55 8.37 8.35 5hbiB1 LEU 10 HA -0.09 -0.10 0.47 -0.75 4.35 3.87 5hbiB1 LEU 10 HB2 -0.12 0.08 0.17 -0.04 1.64 1.73 5hbiB1 LEU 10 HB3 -0.12 -0.13 0.02 -0.04 1.64 1.37 5hbiB1 LEU 10 HG -0.13 0.25 0.19 -0.04 1.64 1.92 5hbiB1 LEU 10 HD13 -0.16 -0.03 0.01 -0.04 0.93 0.72 5hbiB1 LEU 10 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.58 5hbiB1 THR 11 H -0.07 0.02 0.25 -0.55 8.28 7.93 5hbiB1 THR 11 HA -0.06 0.26 0.61 -0.75 4.39 4.45 5hbiB1 THR 11 HB -0.04 -0.13 0.18 -0.04 4.32 4.29 5hbiB1 THR 11 HG23 -0.05 0.11 0.09 -0.04 1.22 1.33 5hbiB1 ALA 12 H -0.04 0.21 0.17 -0.55 8.40 8.19 5hbiB1 ALA 12 HA -0.04 0.14 0.41 -0.75 4.34 4.10 5hbiB1 ALA 12 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 5hbiB1 ASP 13 H -0.04 0.11 -0.11 -0.55 8.40 7.81 5hbiB1 ASP 13 HA -0.03 0.11 0.43 -0.75 4.63 4.39 5hbiB1 ASP 13 HB2 -0.04 0.04 0.05 -0.04 2.71 2.71 5hbiB1 ASP 13 HB3 -0.03 0.03 0.09 -0.04 2.70 2.75 5hbiB1 VAL 14 H -0.06 0.08 -0.22 -0.55 8.24 7.48 5hbiB1 VAL 14 HA -0.10 0.03 0.44 -0.75 4.13 3.75 5hbiB1 VAL 14 HB -0.09 0.08 0.16 -0.04 2.12 2.22 5hbiB1 VAL 14 HG13 -0.14 0.02 -0.04 -0.04 0.97 0.76 5hbiB1 VAL 14 HG23 -0.07 0.00 0.06 -0.04 0.95 0.90 5hbiB1 LYS 15 H -0.08 0.65 -0.15 -0.55 8.42 8.28 5hbiB1 LYS 15 HA -0.13 0.03 0.34 -0.75 4.32 3.80 5hbiB1 LYS 15 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 5hbiB1 LYS 15 HB3 -0.06 -0.03 -0.02 -0.04 1.79 1.63 5hbiB1 LYS 15 HG2 -0.11 -0.04 -0.05 -0.04 1.46 1.22 5hbiB1 LYS 15 HG3 -0.09 0.15 -0.18 -0.04 1.46 1.31 5hbiB1 LYS 15 HD2 -0.06 -0.10 -0.17 -0.04 1.69 1.31 5hbiB1 LYS 15 HD3 -0.08 0.18 -0.12 -0.04 1.68 1.62 5hbiB1 LYS 15 HE2 -0.06 0.05 -0.32 -0.04 2.99 2.62 5hbiB1 LYS 15 HE3 -0.04 -0.10 -0.11 -0.04 2.99 2.70 5hbiB1 LYS 16 H -0.03 0.53 -0.19 -0.55 8.42 8.17 5hbiB1 LYS 16 HA 0.02 0.01 0.43 -0.75 4.32 4.02 5hbiB1 LYS 16 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 5hbiB1 LYS 16 HB3 -0.01 0.13 0.21 -0.04 1.79 2.09 5hbiB1 LYS 16 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.41 5hbiB1 LYS 16 HG3 0.06 -0.02 -0.17 -0.04 1.46 1.29 5hbiB1 LYS 16 HD2 0.05 -0.04 0.05 -0.04 1.69 1.71 5hbiB1 LYS 16 HD3 0.03 0.02 0.03 -0.04 1.68 1.71 5hbiB1 LYS 16 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 5hbiB1 LYS 16 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 5hbiB1 ASP 17 H -0.03 0.58 -0.09 -0.55 8.40 8.31 5hbiB1 ASP 17 HA 0.21 -0.02 0.35 -0.75 4.63 4.42 5hbiB1 ASP 17 HB2 -0.10 0.12 0.19 -0.04 2.71 2.88 5hbiB1 ASP 17 HB3 -0.11 -0.08 0.01 -0.04 2.70 2.48 5hbiB1 LEU 18 H -0.10 0.61 -0.16 -0.55 8.37 8.17 5hbiB1 LEU 18 HA -0.23 -0.02 0.36 -0.75 4.35 3.71 5hbiB1 LEU 18 HB2 -0.23 0.14 0.17 -0.04 1.64 1.68 5hbiB1 LEU 18 HB3 -0.49 -0.04 -0.01 -0.04 1.64 1.06 5hbiB1 LEU 18 HG -0.37 0.08 -0.03 -0.04 1.64 1.28 5hbiB1 LEU 18 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.42 5hbiB1 LEU 18 HD23 -1.42 0.00 -0.18 -0.04 0.89 -0.75 5hbiB1 ARG 19 H -0.00 0.67 -0.05 -0.55 8.46 8.53 5hbiB1 ARG 19 HA 0.15 -0.00 0.34 -0.75 4.34 4.07 5hbiB1 ARG 19 HB2 0.05 0.09 0.20 -0.04 1.90 2.19 5hbiB1 ARG 19 HB3 0.08 -0.05 0.02 -0.04 1.80 1.81 5hbiB1 ARG 19 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 5hbiB1 ARG 19 HG3 -0.02 0.13 0.09 -0.04 1.67 1.83 5hbiB1 ARG 19 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.09 5hbiB1 ARG 19 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 5hbiB1 ASP 20 H 0.12 0.68 -0.07 -0.55 8.40 8.58 5hbiB1 ASP 20 HA 0.11 0.02 0.37 -0.75 4.63 4.37 5hbiB1 ASP 20 HB2 0.26 0.06 0.15 -0.04 2.71 3.14 5hbiB1 ASP 20 HB3 0.21 -0.04 0.03 -0.04 2.70 2.86 5hbiB1 SER 21 H 0.08 0.62 -0.05 -0.55 8.46 8.57 5hbiB1 SER 21 HA -1.19 0.05 0.44 -0.75 4.49 3.04 5hbiB1 SER 21 HB2 -0.42 -0.07 0.04 -0.04 3.95 3.47 5hbiB1 SER 21 HB3 -0.81 -0.06 0.11 -0.04 3.93 3.13 5hbiB1 TRP 22 H 0.34 0.63 -0.18 -0.55 7.97 8.21 5hbiB1 TRP 22 HA 0.07 -0.08 0.33 -0.75 4.62 4.18 5hbiB1 TRP 22 HB2 0.30 0.06 0.07 -0.04 3.23 3.62 5hbiB1 TRP 22 HB3 0.08 0.11 0.09 -0.04 3.23 3.46 5hbiB1 TRP 22 HD1 0.03 0.04 -0.13 -0.04 7.22 7.12 5hbiB1 TRP 22 HE1 -0.02 0.01 -0.05 -0.04 10.20 10.11 5hbiB1 TRP 22 HE3 0.11 0.00 -0.09 -0.04 7.59 7.57 5hbiB1 TRP 22 HZ2 -0.15 0.03 0.00 -0.04 7.44 7.28 5hbiB1 TRP 22 HZ3 -0.18 0.00 -0.12 -0.04 7.13 6.78 5hbiB1 TRP 22 HH2 -0.15 0.01 0.04 -0.04 7.19 7.05 5hbiB1 LYS 23 H 0.09 0.58 -0.18 -0.55 8.42 8.35 5hbiB1 LYS 23 HA -0.08 -0.02 0.28 -0.75 4.32 3.75 5hbiB1 LYS 23 HB2 0.03 0.17 0.10 -0.04 1.87 2.13 5hbiB1 LYS 23 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 5hbiB1 LYS 23 HG2 0.07 -0.07 0.03 -0.04 1.46 1.45 5hbiB1 LYS 23 HG3 0.08 0.20 0.04 -0.04 1.46 1.74 5hbiB1 LYS 23 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 5hbiB1 LYS 23 HD3 0.03 -0.04 0.00 -0.04 1.68 1.64 5hbiB1 LYS 23 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 5hbiB1 LYS 23 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 5hbiB1 VAL 24 H -0.10 0.31 -0.47 -0.55 8.24 7.43 5hbiB1 VAL 24 HA -0.08 0.11 0.79 -0.75 4.13 4.20 5hbiB1 VAL 24 HB 0.10 0.09 0.19 -0.04 2.12 2.46 5hbiB1 VAL 24 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.94 5hbiB1 VAL 24 HG23 0.16 0.01 -0.02 -0.04 0.95 1.06 5hbiB1 ILE 25 H -0.24 0.63 0.20 -0.55 8.25 8.30 5hbiB1 ILE 25 HA -0.22 0.05 0.31 -0.75 4.18 3.56 5hbiB1 ILE 25 HB -0.25 -0.05 0.01 -0.04 1.89 1.55 5hbiB1 ILE 25 HG12 -0.13 0.20 -0.13 -0.04 1.49 1.39 5hbiB1 ILE 25 HG13 -0.27 0.01 -0.12 -0.04 1.21 0.79 5hbiB1 ILE 25 HG23 -0.16 0.01 -0.03 -0.04 0.93 0.71 5hbiB1 ILE 25 HD13 -0.36 -0.02 -0.11 -0.04 0.88 0.35 5hbiB1 GLY 26 H -0.96 0.63 -0.20 -0.55 8.43 7.35 5hbiB1 GLY 26 HA2 -1.42 -0.00 0.39 -0.51 4.01 2.47 5hbiB1 GLY 26 HA3 -2.41 0.06 0.24 -0.51 4.01 1.40 5hbiB1 SER 27 H -0.40 0.45 -0.50 -0.55 8.46 7.47 5hbiB1 SER 27 HA -0.21 0.06 0.51 -0.75 4.49 4.09 5hbiB1 SER 27 HB2 -0.11 -0.11 0.13 -0.04 3.95 3.81 5hbiB1 SER 27 HB3 -0.16 0.19 0.14 -0.04 3.93 4.05 5hbiB1 ASP 28 H -0.26 0.36 -0.45 -0.55 8.40 7.51 5hbiB1 ASP 28 HA -0.10 0.15 0.73 -0.75 4.63 4.65 5hbiB1 ASP 28 HB2 -0.09 0.12 -0.01 -0.04 2.71 2.68 5hbiB1 ASP 28 HB3 -0.12 0.05 0.17 -0.04 2.70 2.77 5hbiB1 LYS 29 H -0.13 0.26 -0.14 -0.55 8.42 7.86 5hbiB1 LYS 29 HA -0.16 0.13 0.35 -0.75 4.32 3.89 5hbiB1 LYS 29 HB2 -0.08 -0.04 0.12 -0.04 1.87 1.83 5hbiB1 LYS 29 HB3 -0.12 0.02 0.05 -0.04 1.79 1.70 5hbiB1 LYS 29 HG2 -0.26 -0.02 0.03 -0.04 1.46 1.17 5hbiB1 LYS 29 HG3 -0.25 0.23 0.02 -0.04 1.46 1.43 5hbiB1 LYS 29 HD2 -0.45 -0.03 -0.00 -0.04 1.69 1.17 5hbiB1 LYS 29 HD3 -0.92 -0.05 -0.08 -0.04 1.68 0.59 5hbiB1 LYS 29 HE2 -0.54 -0.06 -0.06 -0.04 2.99 2.29 5hbiB1 LYS 29 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 5hbiB1 LYS 30 H -0.03 0.12 -0.05 -0.55 8.42 7.91 5hbiB1 LYS 30 HA -0.01 0.09 0.43 -0.75 4.32 4.08 5hbiB1 LYS 30 HB2 0.01 0.04 0.09 -0.04 1.87 1.97 5hbiB1 LYS 30 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.80 5hbiB1 LYS 30 HG2 -0.01 0.01 -0.25 -0.04 1.46 1.17 5hbiB1 LYS 30 HG3 0.01 0.01 0.01 -0.04 1.46 1.44 5hbiB1 LYS 30 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 5hbiB1 LYS 30 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 5hbiB1 LYS 30 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 5hbiB1 LYS 30 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 5hbiB1 GLY 31 H -0.05 0.09 -0.21 -0.55 8.43 7.72 5hbiB1 GLY 31 HA2 -0.04 0.04 0.32 -0.51 4.01 3.82 5hbiB1 GLY 31 HA3 -0.05 0.07 0.28 -0.51 4.01 3.81 5hbiB1 ASN 32 H -0.10 0.65 -0.04 -0.55 8.53 8.50 5hbiB1 ASN 32 HA -0.09 0.02 0.46 -0.75 4.76 4.40 5hbiB1 ASN 32 HB2 -0.16 0.25 0.17 -0.04 2.88 3.09 5hbiB1 ASN 32 HB3 -0.15 -0.07 0.03 -0.04 2.79 2.56 5hbiB1 ASN 32 HD21 -0.14 -0.04 0.03 -0.04 7.03 6.85 5hbiB1 ASN 32 HD22 -0.22 0.44 0.18 -0.04 7.74 8.10 5hbiB1 GLY 33 H -0.08 0.62 -0.10 -0.55 8.43 8.33 5hbiB1 GLY 33 HA2 -0.07 -0.00 0.47 -0.51 4.01 3.89 5hbiB1 GLY 33 HA3 -0.05 0.17 0.28 -0.51 4.01 3.91 5hbiB1 VAL 34 H -0.04 0.57 -0.13 -0.55 8.24 8.09 5hbiB1 VAL 34 HA -0.03 0.00 0.35 -0.75 4.13 3.70 5hbiB1 VAL 34 HB -0.02 0.14 0.14 -0.04 2.12 2.33 5hbiB1 VAL 34 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.76 5hbiB1 VAL 34 HG23 0.01 0.02 -0.01 -0.04 0.95 0.92 5hbiB1 ALA 35 H -0.06 0.54 -0.19 -0.55 8.40 8.14 5hbiB1 ALA 35 HA -0.06 -0.04 0.36 -0.75 4.34 3.85 5hbiB1 ALA 35 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 5hbiB1 LEU 36 H -0.10 0.58 -0.22 -0.55 8.37 8.09 5hbiB1 LEU 36 HA -0.13 -0.02 0.31 -0.75 4.35 3.75 5hbiB1 LEU 36 HB2 -0.12 0.20 0.25 -0.04 1.64 1.93 5hbiB1 LEU 36 HB3 -0.15 -0.05 -0.04 -0.04 1.64 1.36 5hbiB1 LEU 36 HG -0.14 0.07 -0.01 -0.04 1.64 1.52 5hbiB1 LEU 36 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.69 5hbiB1 LEU 36 HD23 -0.16 -0.02 -0.16 -0.04 0.89 0.52 5hbiB1 MET 37 H -0.16 0.55 -0.09 -0.55 8.47 8.23 5hbiB1 MET 37 HA -0.50 0.01 0.32 -0.75 4.52 3.59 5hbiB1 MET 37 HB2 -0.13 0.08 0.17 -0.04 2.15 2.22 5hbiB1 MET 37 HB3 -0.39 -0.05 0.01 -0.04 2.03 1.56 5hbiB1 MET 37 HG2 -0.08 0.15 0.05 -0.04 2.63 2.72 5hbiB1 MET 37 HG3 0.07 -0.03 -0.02 -0.04 2.56 2.54 5hbiB1 MET 37 HE3 -0.59 -0.01 -0.03 -0.04 2.10 1.43 5hbiB1 THR 38 H -0.14 0.74 -0.00 -0.55 8.28 8.32 5hbiB1 THR 38 HA 0.00 -0.01 0.39 -0.75 4.39 4.01 5hbiB1 THR 38 HB 0.00 -0.05 0.04 -0.04 4.32 4.27 5hbiB1 THR 38 HG23 0.03 0.02 0.05 -0.04 1.22 1.27 5hbiB1 THR 39 H -0.13 0.66 -0.16 -0.55 8.28 8.10 5hbiB1 THR 39 HA -0.05 -0.02 0.50 -0.75 4.39 4.07 5hbiB1 THR 39 HB -0.11 0.11 0.15 -0.04 4.32 4.42 5hbiB1 THR 39 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.08 5hbiB1 LEU 40 H -0.28 0.57 -0.10 -0.55 8.37 8.01 5hbiB1 LEU 40 HA -0.11 0.01 0.45 -0.75 4.35 3.95 5hbiB1 LEU 40 HB2 -0.26 0.03 0.13 -0.04 1.64 1.49 5hbiB1 LEU 40 HB3 -0.67 0.15 0.19 -0.04 1.64 1.28 5hbiB1 LEU 40 HG -0.03 -0.02 -0.17 -0.04 1.64 1.38 5hbiB1 LEU 40 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 5hbiB1 LEU 40 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 5hbiB1 PHE 41 H -0.46 0.53 -0.12 -0.55 8.34 7.74 5hbiB1 PHE 41 HA -0.01 0.04 0.16 -0.75 4.62 4.05 5hbiB1 PHE 41 HB2 -0.05 0.11 0.05 -0.04 3.15 3.22 5hbiB1 PHE 41 HB3 -0.03 -0.09 -0.01 -0.04 3.06 2.89 5hbiB1 PHE 41 HD2 -0.06 -0.01 -0.16 -0.04 7.28 7.01 5hbiB1 PHE 41 HE2 -0.39 -0.01 -0.11 -0.04 7.38 6.83 5hbiB1 PHE 41 HZ -1.03 -0.02 -0.05 -0.04 7.32 6.19 5hbiB1 ALA 42 H 0.04 0.46 -0.27 -0.55 8.40 8.08 5hbiB1 ALA 42 HA 0.06 0.02 0.44 -0.75 4.34 4.10 5hbiB1 ALA 42 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 5hbiB1 ASP 43 H 0.01 0.54 -0.10 -0.55 8.40 8.30 5hbiB1 ASP 43 HA 0.02 0.13 0.75 -0.75 4.63 4.77 5hbiB1 ASP 43 HB2 -0.01 0.12 0.08 -0.04 2.71 2.87 5hbiB1 ASP 43 HB3 0.01 -0.07 0.07 -0.04 2.70 2.66 5hbiB1 ASN 44 H 0.06 0.54 -0.18 -0.55 8.53 8.41 5hbiB1 ASN 44 HA 0.05 0.10 0.82 -0.75 4.76 4.98 5hbiB1 ASN 44 HB2 0.07 0.22 0.21 -0.04 2.88 3.35 5hbiB1 ASN 44 HB3 0.10 -0.14 0.15 -0.04 2.79 2.85 5hbiB1 ASN 44 HD21 0.04 -0.01 0.02 -0.04 7.03 7.04 5hbiB1 ASN 44 HD22 0.06 -0.07 0.05 -0.04 7.74 7.73 5hbiB1 GLN 45 H 0.05 0.24 -0.14 -0.55 8.47 8.07 5hbiB1 GLN 45 HA 0.09 0.21 0.30 -0.75 4.36 4.21 5hbiB1 GLN 45 HB2 0.03 -0.04 0.06 -0.04 2.15 2.16 5hbiB1 GLN 45 HB3 0.02 -0.05 0.09 -0.04 2.02 2.04 5hbiB1 GLN 45 HG2 0.02 -0.06 0.06 -0.04 2.40 2.38 5hbiB1 GLN 45 HG3 0.05 0.32 0.09 -0.04 2.39 2.81 5hbiB1 GLN 45 HE21 0.02 -0.03 0.05 -0.04 6.97 6.97 5hbiB1 GLN 45 HE22 0.02 -0.06 0.05 -0.04 7.69 7.66 5hbiB1 GLU 46 H 0.05 0.10 -0.32 -0.55 8.60 7.88 5hbiB1 GLU 46 HA -0.01 0.07 0.43 -0.75 4.29 4.03 5hbiB1 GLU 46 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 5hbiB1 GLU 46 HB3 0.02 -0.01 0.07 -0.04 1.99 2.04 5hbiB1 GLU 46 HG2 0.10 0.05 -0.25 -0.04 2.34 2.20 5hbiB1 GLU 46 HG3 0.06 0.00 -0.03 -0.04 2.34 2.33 5hbiB1 THR 47 H 0.15 0.61 -0.30 -0.55 8.28 8.19 5hbiB1 THR 47 HA 0.19 0.11 0.62 -0.75 4.39 4.56 5hbiB1 THR 47 HB 0.56 -0.04 0.04 -0.04 4.32 4.85 5hbiB1 THR 47 HG23 0.25 -0.02 -0.03 -0.04 1.22 1.38 5hbiB1 ILE 48 H 0.07 0.48 -0.20 -0.55 8.25 8.05 5hbiB1 ILE 48 HA -0.13 0.01 0.22 -0.75 4.18 3.53 5hbiB1 ILE 48 HB -0.06 0.10 0.16 -0.04 1.89 2.05 5hbiB1 ILE 48 HG12 -0.36 -0.08 0.03 -0.04 1.49 1.05 5hbiB1 ILE 48 HG13 0.05 0.05 0.14 -0.04 1.21 1.40 5hbiB1 ILE 48 HG23 -0.20 -0.02 -0.09 -0.04 0.93 0.58 5hbiB1 ILE 48 HD13 -0.04 0.02 0.06 -0.04 0.88 0.88 5hbiB1 GLY 49 H -0.09 0.19 -0.25 -0.55 8.43 7.73 5hbiB1 GLY 49 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 5hbiB1 GLY 49 HA3 -0.16 0.06 0.26 -0.51 4.01 3.66 5hbiB1 TYR 50 H -0.13 0.37 -0.30 -0.55 8.29 7.68 5hbiB1 TYR 50 HA -0.10 0.05 0.40 -0.75 4.56 4.14 5hbiB1 TYR 50 HB2 -0.19 0.17 0.11 -0.04 3.06 3.11 5hbiB1 TYR 50 HB3 -0.44 -0.03 0.06 -0.04 2.98 2.54 5hbiB1 TYR 50 HD2 0.02 0.00 0.07 -0.04 7.15 7.21 5hbiB1 TYR 50 HE2 0.04 -0.02 0.01 -0.04 6.85 6.83 5hbiB1 PHE 51 H 0.22 0.57 -0.32 -0.55 8.34 8.26 5hbiB1 PHE 51 HA 0.02 0.13 0.75 -0.75 4.62 4.77 5hbiB1 PHE 51 HB2 -0.13 0.12 0.10 -0.04 3.15 3.20 5hbiB1 PHE 51 HB3 -0.04 -0.12 0.16 -0.04 3.06 3.02 5hbiB1 PHE 51 HD2 0.05 0.08 -0.05 -0.04 7.28 7.31 5hbiB1 PHE 51 HE2 0.17 -0.01 -0.07 -0.04 7.38 7.43 5hbiB1 PHE 51 HZ 0.15 -0.00 -0.07 -0.04 7.32 7.36 5hbiB1 LYS 52 H 0.02 0.42 -0.33 -0.55 8.42 7.98 5hbiB1 LYS 52 HA -0.00 0.07 0.35 -0.75 4.32 3.99 5hbiB1 LYS 52 HB2 -0.00 0.07 0.10 -0.04 1.87 2.00 5hbiB1 LYS 52 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.75 5hbiB1 LYS 52 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 5hbiB1 LYS 52 HG3 -0.02 0.30 0.15 -0.04 1.46 1.85 5hbiB1 LYS 52 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.60 5hbiB1 LYS 52 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.58 5hbiB1 LYS 52 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.96 5hbiB1 LYS 52 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 5hbiB1 ARG 53 H 0.02 0.16 -0.30 -0.55 8.46 7.79 5hbiB1 ARG 53 HA 0.02 0.07 0.40 -0.75 4.34 4.07 5hbiB1 ARG 53 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 5hbiB1 ARG 53 HB3 0.04 0.01 -0.01 -0.04 1.80 1.80 5hbiB1 ARG 53 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 5hbiB1 ARG 53 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 5hbiB1 ARG 53 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 5hbiB1 ARG 53 HD3 0.03 0.03 -0.01 -0.04 3.22 3.22 5hbiB1 LEU 54 H 0.06 0.45 -0.26 -0.55 8.37 8.07 5hbiB1 LEU 54 HA 0.04 0.00 0.35 -0.75 4.35 3.99 5hbiB1 LEU 54 HB2 0.04 0.20 -0.02 -0.04 1.64 1.81 5hbiB1 LEU 54 HB3 0.04 -0.16 -0.07 -0.04 1.64 1.40 5hbiB1 LEU 54 HG 0.12 0.01 -0.00 -0.04 1.64 1.73 5hbiB1 LEU 54 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 5hbiB1 LEU 54 HD23 0.06 0.01 -0.20 -0.04 0.89 0.72 5hbiB1 GLY 55 H 0.01 0.39 -0.51 -0.55 8.43 7.77 5hbiB1 GLY 55 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 5hbiB1 GLY 55 HA3 -0.00 -0.00 0.47 -0.51 4.01 3.97 5hbiB1 ASP 56 H -0.01 0.15 0.15 -0.55 8.40 8.13 5hbiB1 ASP 56 HA -0.05 0.10 0.43 -0.75 4.63 4.36 5hbiB1 ASP 56 HB2 -0.02 0.06 0.11 -0.04 2.71 2.82 5hbiB1 ASP 56 HB3 -0.01 -0.00 0.22 -0.04 2.70 2.86 5hbiB1 VAL 57 H -0.13 0.31 0.21 -0.55 8.24 8.08 5hbiB1 VAL 57 HA -0.02 0.10 0.31 -0.75 4.13 3.77 5hbiB1 VAL 57 HB -0.11 -0.01 0.05 -0.04 2.12 2.01 5hbiB1 VAL 57 HG13 -0.21 0.07 -0.08 -0.04 0.97 0.70 5hbiB1 VAL 57 HG23 -0.64 0.02 -0.02 -0.04 0.95 0.26 5hbiB1 SER 58 H -0.05 0.07 -0.26 -0.55 8.46 7.68 5hbiB1 SER 58 HA 0.02 0.15 0.58 -0.75 4.49 4.48 5hbiB1 SER 58 HB2 -0.00 0.05 0.09 -0.04 3.95 4.05 5hbiB1 SER 58 HB3 -0.02 0.01 0.06 -0.04 3.93 3.93 5hbiB1 GLN 59 H -0.00 0.36 -0.37 -0.55 8.47 7.91 5hbiB1 GLN 59 HA 0.00 0.10 0.49 -0.75 4.36 4.20 5hbiB1 GLN 59 HB2 0.01 0.14 0.03 -0.04 2.15 2.29 5hbiB1 GLN 59 HB3 0.01 -0.10 -0.00 -0.04 2.02 1.88 5hbiB1 GLN 59 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 5hbiB1 GLN 59 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 5hbiB1 GLN 59 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 5hbiB1 GLN 59 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 5hbiB1 GLY 60 H 0.03 0.33 -0.49 -0.55 8.43 7.76 5hbiB1 GLY 60 HA2 0.04 0.11 0.28 -0.51 4.01 3.93 5hbiB1 GLY 60 HA3 0.02 0.00 0.26 -0.51 4.01 3.78 5hbiB1 MET 61 H 0.01 0.16 0.18 -0.55 8.47 8.27 5hbiB1 MET 61 HA 0.01 0.05 0.25 -0.75 4.52 4.08 5hbiB1 MET 61 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 5hbiB1 MET 61 HB3 0.00 0.03 0.07 -0.04 2.03 2.10 5hbiB1 MET 61 HG2 -0.00 0.01 -0.02 -0.04 2.63 2.57 5hbiB1 MET 61 HG3 0.00 0.02 -0.03 -0.04 2.56 2.51 5hbiB1 MET 61 HE3 -0.01 0.02 -0.07 -0.04 2.10 1.99 5hbiB1 ALA 62 H 0.01 0.40 -0.21 -0.55 8.40 8.05 5hbiB1 ALA 62 HA 0.01 0.06 0.41 -0.75 4.34 4.06 5hbiB1 ALA 62 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 5hbiB1 ASN 63 H 0.02 0.42 -0.50 -0.55 8.53 7.91 5hbiB1 ASN 63 HA 0.02 0.04 0.57 -0.75 4.76 4.63 5hbiB1 ASN 63 HB2 0.01 0.02 0.00 -0.04 2.88 2.87 5hbiB1 ASN 63 HB3 0.03 0.19 0.10 -0.04 2.79 3.06 5hbiB1 ASN 63 HD21 0.01 0.55 -0.15 -0.04 7.03 7.39 5hbiB1 ASN 63 HD22 0.00 0.32 -0.26 -0.04 7.74 7.76 5hbiB1 ASP 64 H 0.02 0.27 0.22 -0.55 8.40 8.36 5hbiB1 ASP 64 HA 0.03 0.10 0.38 -0.75 4.63 4.39 5hbiB1 ASP 64 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 5hbiB1 ASP 64 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 5hbiB1 LYS 65 H 0.03 0.14 -0.13 -0.55 8.42 7.92 5hbiB1 LYS 65 HA 0.06 0.07 0.32 -0.75 4.32 4.02 5hbiB1 LYS 65 HB2 0.04 0.15 0.09 -0.04 1.87 2.11 5hbiB1 LYS 65 HB3 0.06 0.02 -0.00 -0.04 1.79 1.83 5hbiB1 LYS 65 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.40 5hbiB1 LYS 65 HG3 0.03 -0.03 0.04 -0.04 1.46 1.45 5hbiB1 LYS 65 HD2 0.03 0.22 0.03 -0.04 1.69 1.93 5hbiB1 LYS 65 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 5hbiB1 LYS 65 HE2 0.02 0.02 0.01 -0.04 2.99 3.01 5hbiB1 LYS 65 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.91 5hbiB1 LEU 66 H 0.05 0.12 -0.27 -0.55 8.37 7.73 5hbiB1 LEU 66 HA 0.11 0.05 0.40 -0.75 4.35 4.15 5hbiB1 LEU 66 HB2 0.06 -0.00 0.02 -0.04 1.64 1.68 5hbiB1 LEU 66 HB3 0.05 0.21 0.08 -0.04 1.64 1.94 5hbiB1 LEU 66 HG 0.07 -0.03 -0.24 -0.04 1.64 1.41 5hbiB1 LEU 66 HD13 0.14 -0.02 0.00 -0.04 0.93 1.01 5hbiB1 LEU 66 HD23 0.09 0.02 0.03 -0.04 0.89 0.99 5hbiB1 ARG 67 H 0.05 0.63 -0.14 -0.55 8.46 8.46 5hbiB1 ARG 67 HA 0.04 -0.02 0.36 -0.75 4.34 3.98 5hbiB1 ARG 67 HB2 0.03 0.21 0.05 -0.04 1.90 2.14 5hbiB1 ARG 67 HB3 0.04 0.04 0.11 -0.04 1.80 1.95 5hbiB1 ARG 67 HG2 0.03 -0.07 -0.06 -0.04 1.67 1.53 5hbiB1 ARG 67 HG3 0.02 -0.06 0.04 -0.04 1.67 1.64 5hbiB1 ARG 67 HD2 0.01 -0.09 -0.01 -0.04 3.22 3.10 5hbiB1 ARG 67 HD3 0.02 0.28 0.03 -0.04 3.22 3.51 5hbiB1 GLY 68 H 0.07 0.67 -0.08 -0.55 8.43 8.54 5hbiB1 GLY 68 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 5hbiB1 GLY 68 HA3 0.07 0.07 0.30 -0.51 4.01 3.94 5hbiB1 HIS 69 H 0.18 0.61 -0.16 -0.55 8.41 8.49 5hbiB1 HIS 69 HA 0.08 -0.01 0.42 -0.75 4.63 4.37 5hbiB1 HIS 69 HB2 0.10 0.00 0.10 -0.04 3.26 3.42 5hbiB1 HIS 69 HB3 0.08 0.11 0.17 -0.04 3.20 3.51 5hbiB1 HIS 69 HD2 0.02 0.02 -0.17 -0.04 6.97 6.80 5hbiB1 HIS 69 HE1 0.28 0.02 -0.05 -0.04 7.75 7.96 5hbiB1 SER 70 H 0.11 0.68 -0.14 -0.55 8.46 8.56 5hbiB1 SER 70 HA -0.09 0.00 0.37 -0.75 4.49 4.02 5hbiB1 SER 70 HB2 0.03 0.12 0.11 -0.04 3.95 4.16 5hbiB1 SER 70 HB3 -0.01 -0.21 -0.31 -0.04 3.93 3.36 5hbiB1 ILE 71 H 0.04 0.61 -0.12 -0.55 8.25 8.23 5hbiB1 ILE 71 HA 0.05 -0.02 0.31 -0.75 4.18 3.77 5hbiB1 ILE 71 HB 0.08 0.14 0.13 -0.04 1.89 2.20 5hbiB1 ILE 71 HG12 0.05 -0.16 -0.07 -0.04 1.49 1.27 5hbiB1 ILE 71 HG13 0.04 0.18 0.06 -0.04 1.21 1.44 5hbiB1 ILE 71 HG23 0.24 -0.02 -0.10 -0.04 0.93 1.00 5hbiB1 ILE 71 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 5hbiB1 ILE 72 H 0.04 0.59 -0.11 -0.55 8.25 8.23 5hbiB1 ILE 72 HA 0.18 -0.03 0.39 -0.75 4.18 3.97 5hbiB1 ILE 72 HB 0.00 0.15 0.18 -0.04 1.89 2.18 5hbiB1 ILE 72 HG12 0.03 -0.06 0.02 -0.04 1.49 1.45 5hbiB1 ILE 72 HG13 0.06 -0.03 0.07 -0.04 1.21 1.26 5hbiB1 ILE 72 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 5hbiB1 ILE 72 HD13 0.05 -0.01 -0.04 -0.04 0.88 0.83 5hbiB1 LEU 73 H -0.15 0.55 -0.21 -0.55 8.37 8.02 5hbiB1 LEU 73 HA -0.17 -0.00 0.39 -0.75 4.35 3.81 5hbiB1 LEU 73 HB2 -0.34 0.07 0.11 -0.04 1.64 1.44 5hbiB1 LEU 73 HB3 -0.14 0.15 0.17 -0.04 1.64 1.77 5hbiB1 LEU 73 HG -0.12 -0.06 0.04 -0.04 1.64 1.46 5hbiB1 LEU 73 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 5hbiB1 LEU 73 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 5hbiB1 MET 74 H -0.03 0.51 -0.17 -0.55 8.47 8.23 5hbiB1 MET 74 HA 0.07 -0.02 0.37 -0.75 4.52 4.19 5hbiB1 MET 74 HB2 -0.06 0.19 0.22 -0.04 2.15 2.45 5hbiB1 MET 74 HB3 0.01 -0.06 0.08 -0.04 2.03 2.02 5hbiB1 MET 74 HG2 -0.03 0.23 0.16 -0.04 2.63 2.94 5hbiB1 MET 74 HG3 -0.06 0.04 0.17 -0.04 2.56 2.67 5hbiB1 MET 74 HE3 -0.12 -0.02 -0.11 -0.04 2.10 1.82 5hbiB1 TYR 75 H 0.14 0.44 -0.20 -0.55 8.29 8.12 5hbiB1 TYR 75 HA 0.07 0.01 0.56 -0.75 4.56 4.45 5hbiB1 TYR 75 HB2 0.01 0.13 0.14 -0.04 3.06 3.30 5hbiB1 TYR 75 HB3 0.03 -0.04 0.03 -0.04 2.98 2.96 5hbiB1 TYR 75 HD2 0.04 0.10 -0.05 -0.04 7.15 7.21 5hbiB1 TYR 75 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.79 5hbiB1 ALA 76 H -0.13 0.49 -0.17 -0.55 8.40 8.04 5hbiB1 ALA 76 HA -0.32 0.02 0.50 -0.75 4.34 3.79 5hbiB1 ALA 76 HB3 -0.95 0.04 0.12 -0.04 1.41 0.57 5hbiB1 LEU 77 H -0.35 0.50 -0.08 -0.55 8.37 7.89 5hbiB1 LEU 77 HA -0.57 -0.00 0.36 -0.75 4.35 3.38 5hbiB1 LEU 77 HB2 -0.38 0.16 0.14 -0.04 1.64 1.51 5hbiB1 LEU 77 HB3 -0.56 -0.06 0.00 -0.04 1.64 0.99 5hbiB1 LEU 77 HG -0.19 0.15 0.01 -0.04 1.64 1.57 5hbiB1 LEU 77 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.78 5hbiB1 LEU 77 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.85 5hbiB1 GLN 78 H -0.23 0.56 -0.12 -0.55 8.47 8.13 5hbiB1 GLN 78 HA -0.39 -0.01 0.37 -0.75 4.36 3.58 5hbiB1 GLN 78 HB2 0.22 0.06 0.12 -0.04 2.15 2.51 5hbiB1 GLN 78 HB3 0.07 0.13 0.18 -0.04 2.02 2.35 5hbiB1 GLN 78 HG2 0.20 -0.02 -0.02 -0.04 2.40 2.52 5hbiB1 GLN 78 HG3 0.14 -0.02 -0.20 -0.04 2.39 2.26 5hbiB1 GLN 78 HE21 0.38 0.01 -0.04 -0.04 6.97 7.28 5hbiB1 GLN 78 HE22 0.17 -0.04 -0.02 -0.04 7.69 7.76 5hbiB1 ASN 79 H -0.11 0.55 -0.29 -0.55 8.53 8.13 5hbiB1 ASN 79 HA 0.06 -0.03 0.36 -0.75 4.76 4.39 5hbiB1 ASN 79 HB2 0.08 0.10 0.17 -0.04 2.88 3.20 5hbiB1 ASN 79 HB3 -0.04 0.22 0.22 -0.04 2.79 3.14 5hbiB1 ASN 79 HD21 0.15 -0.04 -0.01 -0.04 7.03 7.09 5hbiB1 ASN 79 HD22 0.28 0.02 0.01 -0.04 7.74 8.01 5hbiB1 PHE 80 H -0.20 0.53 -0.13 -0.55 8.34 7.99 5hbiB1 PHE 80 HA -0.04 -0.03 0.27 -0.75 4.62 4.06 5hbiB1 PHE 80 HB2 -0.20 0.14 0.14 -0.04 3.15 3.20 5hbiB1 PHE 80 HB3 -0.14 -0.06 -0.04 -0.04 3.06 2.78 5hbiB1 PHE 80 HD2 0.01 -0.05 -0.09 -0.04 7.28 7.11 5hbiB1 PHE 80 HE2 0.21 -0.02 -0.17 -0.04 7.38 7.37 5hbiB1 PHE 80 HZ 0.05 -0.02 -0.07 -0.04 7.32 7.25 5hbiB1 ILE 81 H -0.21 0.61 -0.15 -0.55 8.25 7.94 5hbiB1 ILE 81 HA -0.17 -0.03 0.36 -0.75 4.18 3.59 5hbiB1 ILE 81 HB -0.42 0.13 0.13 -0.04 1.89 1.68 5hbiB1 ILE 81 HG12 -0.61 0.24 0.03 -0.04 1.49 1.11 5hbiB1 ILE 81 HG13 -1.07 -0.05 -0.07 -0.04 1.21 -0.02 5hbiB1 ILE 81 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.70 5hbiB1 ILE 81 HD13 -0.45 -0.03 -0.10 -0.04 0.88 0.25 5hbiB1 ASP 82 H -0.04 0.67 -0.10 -0.55 8.40 8.39 5hbiB1 ASP 82 HA 0.02 -0.00 0.45 -0.75 4.63 4.34 5hbiB1 ASP 82 HB2 0.04 0.13 0.10 -0.04 2.71 2.94 5hbiB1 ASP 82 HB3 0.04 -0.09 0.05 -0.04 2.70 2.66 5hbiB1 GLN 83 H 0.03 0.48 -0.34 -0.55 8.47 8.09 5hbiB1 GLN 83 HA 0.02 0.11 0.81 -0.75 4.36 4.55 5hbiB1 GLN 83 HB2 0.04 0.08 -0.01 -0.04 2.15 2.22 5hbiB1 GLN 83 HB3 0.03 -0.17 0.03 -0.04 2.02 1.86 5hbiB1 GLN 83 HG2 0.11 0.25 -0.12 -0.04 2.40 2.61 5hbiB1 GLN 83 HG3 0.08 -0.05 -0.25 -0.04 2.39 2.13 5hbiB1 GLN 83 HE21 0.06 -0.04 -0.10 -0.04 6.97 6.85 5hbiB1 GLN 83 HE22 0.08 0.06 -0.03 -0.04 7.69 7.76 5hbiB1 LEU 84 H -0.03 0.45 -0.32 -0.55 8.37 7.92 5hbiB1 LEU 84 HA -0.07 0.02 0.15 -0.75 4.35 3.70 5hbiB1 LEU 84 HB2 -0.05 0.04 0.10 -0.04 1.64 1.68 5hbiB1 LEU 84 HB3 -0.08 -0.06 0.00 -0.04 1.64 1.46 5hbiB1 LEU 84 HG -0.10 0.19 0.19 -0.04 1.64 1.87 5hbiB1 LEU 84 HD13 -0.14 -0.04 0.04 -0.04 0.93 0.75 5hbiB1 LEU 84 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.62 5hbiB1 ASP 85 H -0.02 0.14 -0.34 -0.55 8.40 7.64 5hbiB1 ASP 85 HA -0.04 0.17 0.53 -0.75 4.63 4.54 5hbiB1 ASP 85 HB2 -0.01 0.02 0.01 -0.04 2.71 2.69 5hbiB1 ASP 85 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.74 5hbiB1 ASN 86 H -0.01 0.55 -0.31 -0.55 8.53 8.21 5hbiB1 ASN 86 HA 0.00 0.25 0.97 -0.75 4.76 5.23 5hbiB1 ASN 86 HB2 0.01 0.07 -0.04 -0.04 2.88 2.87 5hbiB1 ASN 86 HB3 0.01 -0.02 0.22 -0.04 2.79 2.96 5hbiB1 ASN 86 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 5hbiB1 ASN 86 HD22 0.02 0.06 0.02 -0.04 7.74 7.80 5hbiB1 PRO 87 HA -0.07 0.09 0.39 -0.51 4.44 4.34 5hbiB1 PRO 87 HB2 -0.05 -0.02 0.06 -0.04 2.28 2.22 5hbiB1 PRO 87 HB3 -0.39 0.01 0.07 -0.04 2.02 1.67 5hbiB1 PRO 87 HG2 -0.16 0.06 0.03 -0.04 2.03 1.92 5hbiB1 PRO 87 HG3 -0.15 0.17 -0.05 -0.04 2.03 1.95 5hbiB1 PRO 87 HD2 -0.01 0.08 0.13 -0.04 3.68 3.84 5hbiB1 PRO 87 HD3 -0.04 0.28 -0.39 -0.04 3.65 3.46 5hbiB1 ASP 88 H 0.11 0.14 -0.25 -0.55 8.40 7.85 5hbiB1 ASP 88 HA 0.15 0.06 0.39 -0.75 4.63 4.47 5hbiB1 ASP 88 HB2 0.05 0.00 0.08 -0.04 2.71 2.81 5hbiB1 ASP 88 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 5hbiB1 ASP 89 H 0.04 0.19 -0.13 -0.55 8.40 7.95 5hbiB1 ASP 89 HA 0.03 0.04 0.45 -0.75 4.63 4.39 5hbiB1 ASP 89 HB2 0.02 0.17 0.19 -0.04 2.71 3.05 5hbiB1 ASP 89 HB3 0.03 0.01 0.02 -0.04 2.70 2.73 5hbiB1 LEU 90 H 0.01 0.57 -0.02 -0.55 8.37 8.38 5hbiB1 LEU 90 HA 0.03 0.03 0.41 -0.75 4.35 4.06 5hbiB1 LEU 90 HB2 -0.04 0.16 -0.09 -0.04 1.64 1.63 5hbiB1 LEU 90 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 5hbiB1 LEU 90 HG -0.17 -0.07 -0.25 -0.04 1.64 1.12 5hbiB1 LEU 90 HD13 -0.15 0.02 -0.01 -0.04 0.93 0.75 5hbiB1 LEU 90 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.63 5hbiB1 VAL 91 H 0.02 0.70 -0.12 -0.55 8.24 8.29 5hbiB1 VAL 91 HA -0.03 -0.00 0.36 -0.75 4.13 3.71 5hbiB1 VAL 91 HB 0.09 0.11 0.16 -0.04 2.12 2.45 5hbiB1 VAL 91 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 5hbiB1 VAL 91 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95 5hbiB1 CYS 92 H 0.02 0.51 -0.09 -0.55 8.50 8.40 5hbiB1 CYS 92 HA 0.00 -0.00 0.44 -0.75 4.58 4.27 5hbiB1 CYS 92 HB2 -0.00 -0.05 0.10 -0.04 2.97 2.98 5hbiB1 CYS 92 HB3 0.01 0.02 0.13 -0.04 2.97 3.08 5hbiB1 VAL 93 H 0.05 0.51 -0.19 -0.55 8.24 8.06 5hbiB1 VAL 93 HA -0.00 0.05 0.65 -0.75 4.13 4.08 5hbiB1 VAL 93 HB 0.30 -0.06 0.03 -0.04 2.12 2.34 5hbiB1 VAL 93 HG13 0.08 0.03 0.00 -0.04 0.97 1.04 5hbiB1 VAL 93 HG23 0.25 0.05 0.03 -0.04 0.95 1.23 5hbiB1 VAL 94 H 0.05 0.69 -0.00 -0.55 8.24 8.42 5hbiB1 VAL 94 HA 0.20 -0.02 0.39 -0.75 4.13 3.95 5hbiB1 VAL 94 HB -0.08 0.11 0.16 -0.04 2.12 2.26 5hbiB1 VAL 94 HG13 -0.13 -0.01 -0.23 -0.04 0.97 0.57 5hbiB1 VAL 94 HG23 -0.50 0.00 -0.05 -0.04 0.95 0.36 5hbiB1 GLU 95 H 0.01 0.67 -0.05 -0.55 8.60 8.69 5hbiB1 GLU 95 HA 0.00 0.02 0.39 -0.75 4.29 3.95 5hbiB1 GLU 95 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 5hbiB1 GLU 95 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.96 5hbiB1 GLU 95 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.34 5hbiB1 GLU 95 HG3 -0.01 0.16 0.10 -0.04 2.34 2.54 5hbiB1 LYS 96 H -0.02 0.38 -0.36 -0.55 8.42 7.86 5hbiB1 LYS 96 HA -0.05 0.00 0.40 -0.75 4.32 3.92 5hbiB1 LYS 96 HB2 -0.12 0.12 0.19 -0.04 1.87 2.02 5hbiB1 LYS 96 HB3 -0.35 0.08 0.17 -0.04 1.79 1.66 5hbiB1 LYS 96 HG2 -0.10 -0.04 0.07 -0.04 1.46 1.34 5hbiB1 LYS 96 HG3 -0.16 -0.01 0.03 -0.04 1.46 1.28 5hbiB1 LYS 96 HD2 -0.34 -0.01 -0.05 -0.04 1.69 1.25 5hbiB1 LYS 96 HD3 -0.36 0.04 -0.39 -0.04 1.68 0.92 5hbiB1 LYS 96 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 5hbiB1 LYS 96 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 5hbiB1 PHE 97 H 0.07 0.56 -0.01 -0.55 8.34 8.40 5hbiB1 PHE 97 HA 0.15 -0.02 0.42 -0.75 4.62 4.41 5hbiB1 PHE 97 HB2 0.28 0.12 0.15 -0.04 3.15 3.66 5hbiB1 PHE 97 HB3 0.30 -0.05 0.02 -0.04 3.06 3.29 5hbiB1 PHE 97 HD2 0.28 0.02 -0.03 -0.04 7.28 7.51 5hbiB1 PHE 97 HE2 0.02 -0.01 -0.00 -0.04 7.38 7.35 5hbiB1 PHE 97 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.26 5hbiB1 ALA 98 H 0.15 0.64 -0.21 -0.55 8.40 8.44 5hbiB1 ALA 98 HA 0.04 -0.03 0.37 -0.75 4.34 3.96 5hbiB1 ALA 98 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 5hbiB1 VAL 99 H 0.05 0.56 -0.12 -0.55 8.24 8.18 5hbiB1 VAL 99 HA 0.02 -0.04 0.38 -0.75 4.13 3.74 5hbiB1 VAL 99 HB 0.01 0.23 0.24 -0.04 2.12 2.55 5hbiB1 VAL 99 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 5hbiB1 VAL 99 HG23 0.00 0.06 0.11 -0.04 0.95 1.08 5hbiB1 ASN 100 H 0.10 0.39 -0.19 -0.55 8.53 8.28 5hbiB1 ASN 100 HA -0.01 -0.02 0.33 -0.75 4.76 4.31 5hbiB1 ASN 100 HB2 0.11 0.25 0.13 -0.04 2.88 3.33 5hbiB1 ASN 100 HB3 -0.11 -0.06 0.03 -0.04 2.79 2.61 5hbiB1 ASN 100 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 5hbiB1 ASN 100 HD22 0.02 -0.02 0.03 -0.04 7.74 7.74 5hbiB1 HIS 101 H 0.18 0.47 -0.33 -0.55 8.41 8.19 5hbiB1 HIS 101 HA 0.04 0.08 0.66 -0.75 4.63 4.65 5hbiB1 HIS 101 HB2 0.01 0.14 0.15 -0.04 3.26 3.52 5hbiB1 HIS 101 HB3 0.08 -0.07 0.00 -0.04 3.20 3.17 5hbiB1 HIS 101 HD2 0.20 -0.03 -0.04 -0.04 6.97 7.05 5hbiB1 HIS 101 HE1 0.26 -0.05 -0.05 -0.04 7.75 7.87 5hbiB1 ILE 102 H 0.08 0.69 0.15 -0.55 8.25 8.62 5hbiB1 ILE 102 HA 0.02 0.01 0.47 -0.75 4.18 3.93 5hbiB1 ILE 102 HB 0.02 0.06 0.17 -0.04 1.89 2.10 5hbiB1 ILE 102 HG12 0.00 -0.09 0.06 -0.04 1.49 1.42 5hbiB1 ILE 102 HG13 0.02 0.06 0.05 -0.04 1.21 1.30 5hbiB1 ILE 102 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.79 5hbiB1 ILE 102 HD13 -0.00 0.04 -0.07 -0.04 0.88 0.80 5hbiB1 THR 103 H 0.00 0.64 -0.10 -0.55 8.28 8.28 5hbiB1 THR 103 HA -0.00 0.02 0.44 -0.75 4.39 4.09 5hbiB1 THR 103 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 5hbiB1 THR 103 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.22 5hbiB1 ARG 104 H -0.04 0.24 -0.49 -0.55 8.46 7.62 5hbiB1 ARG 104 HA -0.04 0.10 0.70 -0.75 4.34 4.35 5hbiB1 ARG 104 HB2 -0.11 0.11 0.19 -0.04 1.90 2.04 5hbiB1 ARG 104 HB3 -0.16 -0.07 0.15 -0.04 1.80 1.68 5hbiB1 ARG 104 HG2 -0.14 -0.04 0.07 -0.04 1.67 1.51 5hbiB1 ARG 104 HG3 -0.08 -0.03 0.08 -0.04 1.67 1.60 5hbiB1 ARG 104 HD2 -0.05 -0.08 -0.21 -0.04 3.22 2.85 5hbiB1 ARG 104 HD3 -0.10 0.43 0.12 -0.04 3.22 3.63 5hbiB1 LYS 105 H -0.02 0.42 -0.56 -0.55 8.42 7.71 5hbiB1 LYS 105 HA -0.00 0.05 0.29 -0.75 4.32 3.90 5hbiB1 LYS 105 HB2 0.01 0.15 -0.17 -0.04 1.87 1.81 5hbiB1 LYS 105 HB3 0.02 -0.12 0.19 -0.04 1.79 1.84 5hbiB1 LYS 105 HG2 0.00 0.16 -0.09 -0.04 1.46 1.49 5hbiB1 LYS 105 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.32 5hbiB1 LYS 105 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 5hbiB1 LYS 105 HD3 0.02 -0.07 0.02 -0.04 1.68 1.61 5hbiB1 LYS 105 HE2 0.01 -0.09 0.01 -0.04 2.99 2.88 5hbiB1 LYS 105 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 5hbiB1 ILE 106 H -0.01 0.56 -0.10 -0.55 8.25 8.16 5hbiB1 ILE 106 HA -0.09 0.04 0.68 -0.75 4.18 4.06 5hbiB1 ILE 106 HB 0.16 -0.04 0.02 -0.04 1.89 1.99 5hbiB1 ILE 106 HG12 -0.10 0.12 -0.14 -0.04 1.49 1.33 5hbiB1 ILE 106 HG13 0.11 -0.05 -0.03 -0.04 1.21 1.20 5hbiB1 ILE 106 HG23 0.16 0.00 -0.15 -0.04 0.93 0.90 5hbiB1 ILE 106 HD13 -0.61 0.01 -0.11 -0.04 0.88 0.13 5hbiB1 SER 107 H 0.03 0.13 0.14 -0.55 8.46 8.21 5hbiB1 SER 107 HA 0.02 0.17 0.55 -0.75 4.49 4.48 5hbiB1 SER 107 HB2 0.04 -0.05 0.13 -0.04 3.95 4.03 5hbiB1 SER 107 HB3 0.04 0.16 0.09 -0.04 3.93 4.18 5hbiB1 ALA 108 H 0.02 0.20 0.16 -0.55 8.40 8.23 5hbiB1 ALA 108 HA 0.02 0.12 0.41 -0.75 4.34 4.13 5hbiB1 ALA 108 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 5hbiB1 ALA 109 H 0.05 0.09 -0.11 -0.55 8.40 7.88 5hbiB1 ALA 109 HA 0.06 0.11 0.41 -0.75 4.34 4.17 5hbiB1 ALA 109 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 5hbiB1 GLU 110 H 0.08 0.04 -0.26 -0.55 8.60 7.91 5hbiB1 GLU 110 HA 0.09 0.07 0.37 -0.75 4.29 4.07 5hbiB1 GLU 110 HB2 0.08 0.01 0.12 -0.04 2.09 2.25 5hbiB1 GLU 110 HB3 0.10 0.06 0.02 -0.04 1.99 2.12 5hbiB1 GLU 110 HG2 0.13 0.03 0.02 -0.04 2.34 2.48 5hbiB1 GLU 110 HG3 0.09 -0.11 0.04 -0.04 2.34 2.32 5hbiB1 PHE 111 H 0.21 0.57 -0.21 -0.55 8.34 8.35 5hbiB1 PHE 111 HA 0.00 0.03 0.34 -0.75 4.62 4.23 5hbiB1 PHE 111 HB2 -0.04 0.09 -0.03 -0.04 3.15 3.14 5hbiB1 PHE 111 HB3 -0.02 0.09 0.02 -0.04 3.06 3.11 5hbiB1 PHE 111 HD2 -0.14 0.01 -0.14 -0.04 7.28 6.97 5hbiB1 PHE 111 HE2 -0.60 -0.00 -0.05 -0.04 7.38 6.69 5hbiB1 PHE 111 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 5hbiB1 GLY 112 H 0.16 0.43 -0.32 -0.55 8.43 8.15 5hbiB1 GLY 112 HA2 0.10 -0.03 0.32 -0.51 4.01 3.88 5hbiB1 GLY 112 HA3 0.08 0.07 0.29 -0.51 4.01 3.94 5hbiB1 LYS 113 H 0.04 0.50 -0.54 -0.55 8.42 7.86 5hbiB1 LYS 113 HA 0.02 -0.01 0.43 -0.75 4.32 4.00 5hbiB1 LYS 113 HB2 0.04 0.19 0.11 -0.04 1.87 2.16 5hbiB1 LYS 113 HB3 0.03 -0.07 0.10 -0.04 1.79 1.81 5hbiB1 LYS 113 HG2 0.05 -0.06 0.04 -0.04 1.46 1.45 5hbiB1 LYS 113 HG3 0.06 0.10 0.10 -0.04 1.46 1.69 5hbiB1 LYS 113 HD2 0.12 0.07 0.07 -0.04 1.69 1.90 5hbiB1 LYS 113 HD3 0.09 -0.05 0.03 -0.04 1.68 1.71 5hbiB1 LYS 113 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.99 5hbiB1 LYS 113 HE3 0.09 -0.04 -0.05 -0.04 2.99 2.95 5hbiB1 ILE 114 H -0.11 0.55 -0.30 -0.55 8.25 7.85 5hbiB1 ILE 114 HA -0.10 0.05 0.42 -0.75 4.18 3.80 5hbiB1 ILE 114 HB -0.30 0.08 0.10 -0.04 1.89 1.73 5hbiB1 ILE 114 HG12 -0.20 0.01 -0.02 -0.04 1.49 1.24 5hbiB1 ILE 114 HG13 -0.13 -0.11 0.02 -0.04 1.21 0.96 5hbiB1 ILE 114 HG23 -0.18 0.02 -0.09 -0.04 0.93 0.63 5hbiB1 ILE 114 HD13 -0.15 0.00 -0.01 -0.04 0.88 0.68 5hbiB1 ASN 115 H -0.01 0.52 -0.31 -0.55 8.53 8.18 5hbiB1 ASN 115 HA 0.02 -0.02 0.27 -0.75 4.76 4.27 5hbiB1 ASN 115 HB2 0.03 0.18 0.12 -0.04 2.88 3.16 5hbiB1 ASN 115 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.72 5hbiB1 ASN 115 HD21 0.07 -0.02 0.05 -0.04 7.03 7.08 5hbiB1 ASN 115 HD22 0.05 0.09 0.09 -0.04 7.74 7.92 5hbiB1 GLY 116 H -0.01 0.32 -0.27 -0.55 8.43 7.93 5hbiB1 GLY 116 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 5hbiB1 GLY 116 HA3 -0.01 0.10 0.28 -0.51 4.01 3.87 5hbiB1 PRO 117 HA -0.07 -0.00 0.50 -0.51 4.44 4.36 5hbiB1 PRO 117 HB2 -0.12 0.09 0.11 -0.04 2.28 2.33 5hbiB1 PRO 117 HB3 -0.13 0.09 0.12 -0.04 2.02 2.06 5hbiB1 PRO 117 HG2 -0.11 0.03 0.02 -0.04 2.03 1.93 5hbiB1 PRO 117 HG3 -0.08 0.01 -0.26 -0.04 2.03 1.66 5hbiB1 PRO 117 HD2 -0.06 0.20 0.07 -0.04 3.68 3.85 5hbiB1 PRO 117 HD3 -0.04 0.08 0.08 -0.04 3.65 3.73 5hbiB1 ILE 118 H -0.08 0.65 -0.17 -0.55 8.25 8.10 5hbiB1 ILE 118 HA -0.20 -0.01 0.34 -0.75 4.18 3.56 5hbiB1 ILE 118 HB -0.05 0.09 0.10 -0.04 1.89 1.98 5hbiB1 ILE 118 HG12 -0.26 -0.04 -0.03 -0.04 1.49 1.12 5hbiB1 ILE 118 HG13 -0.12 0.17 -0.01 -0.04 1.21 1.21 5hbiB1 ILE 118 HG23 -0.31 -0.03 -0.14 -0.04 0.93 0.41 5hbiB1 ILE 118 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 5hbiB1 LYS 119 H -0.03 0.66 -0.08 -0.55 8.42 8.42 5hbiB1 LYS 119 HA 0.02 -0.06 0.39 -0.75 4.32 3.92 5hbiB1 LYS 119 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 5hbiB1 LYS 119 HB3 0.00 0.17 0.19 -0.04 1.79 2.11 5hbiB1 LYS 119 HG2 0.03 0.00 -0.16 -0.04 1.46 1.28 5hbiB1 LYS 119 HG3 0.05 -0.10 0.02 -0.04 1.46 1.39 5hbiB1 LYS 119 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 5hbiB1 LYS 119 HD3 0.02 0.04 -0.02 -0.04 1.68 1.69 5hbiB1 LYS 119 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 5hbiB1 LYS 119 HE3 0.05 -0.10 -0.02 -0.04 2.99 2.88 5hbiB1 LYS 120 H -0.03 0.52 -0.15 -0.55 8.42 8.20 5hbiB1 LYS 120 HA -0.01 -0.01 0.44 -0.75 4.32 3.98 5hbiB1 LYS 120 HB2 -0.05 0.14 0.16 -0.04 1.87 2.08 5hbiB1 LYS 120 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.68 5hbiB1 LYS 120 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 5hbiB1 LYS 120 HG3 -0.02 0.16 0.05 -0.04 1.46 1.61 5hbiB1 LYS 120 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.59 5hbiB1 LYS 120 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 5hbiB1 LYS 120 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 5hbiB1 LYS 120 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 5hbiB1 VAL 121 H -0.08 0.63 -0.04 -0.55 8.24 8.20 5hbiB1 VAL 121 HA -0.06 0.01 0.43 -0.75 4.13 3.76 5hbiB1 VAL 121 HB -0.15 0.07 0.12 -0.04 2.12 2.12 5hbiB1 VAL 121 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 5hbiB1 VAL 121 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 5hbiB1 LEU 122 H -0.09 0.66 -0.12 -0.55 8.37 8.28 5hbiB1 LEU 122 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 5hbiB1 LEU 122 HB2 0.02 0.16 0.18 -0.04 1.64 1.96 5hbiB1 LEU 122 HB3 0.13 -0.03 0.02 -0.04 1.64 1.71 5hbiB1 LEU 122 HG -0.29 0.10 0.00 -0.04 1.64 1.41 5hbiB1 LEU 122 HD13 0.02 -0.05 -0.27 -0.04 0.93 0.58 5hbiB1 LEU 122 HD23 -0.25 -0.03 -0.05 -0.04 0.89 0.53 5hbiB1 ALA 123 H 0.01 0.55 -0.13 -0.55 8.40 8.29 5hbiB1 ALA 123 HA 0.04 0.01 0.32 -0.75 4.34 3.95 5hbiB1 ALA 123 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 5hbiB1 SER 124 H -0.01 0.50 -0.21 -0.55 8.46 8.19 5hbiB1 SER 124 HA -0.02 0.00 0.36 -0.75 4.49 4.08 5hbiB1 SER 124 HB2 -0.03 -0.06 0.08 -0.04 3.95 3.89 5hbiB1 SER 124 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.92 5hbiB1 LYS 125 H 0.03 0.42 -0.53 -0.55 8.42 7.79 5hbiB1 LYS 125 HA -0.05 0.13 0.81 -0.75 4.32 4.45 5hbiB1 LYS 125 HB2 0.28 0.06 0.08 -0.04 1.87 2.25 5hbiB1 LYS 125 HB3 0.10 -0.06 0.15 -0.04 1.79 1.93 5hbiB1 LYS 125 HG2 0.00 0.07 -0.14 -0.04 1.46 1.34 5hbiB1 LYS 125 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.31 5hbiB1 LYS 125 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 5hbiB1 LYS 125 HD3 -0.03 0.11 -0.05 -0.04 1.68 1.68 5hbiB1 LYS 125 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 5hbiB1 LYS 125 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 5hbiB1 ASN 126 H -0.06 0.54 -0.24 -0.55 8.53 8.22 5hbiB1 ASN 126 HA -0.08 0.06 0.30 -0.75 4.76 4.28 5hbiB1 ASN 126 HB2 -0.27 0.16 -0.08 -0.04 2.88 2.66 5hbiB1 ASN 126 HB3 -0.17 -0.11 0.21 -0.04 2.79 2.67 5hbiB1 ASN 126 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 5hbiB1 ASN 126 HD22 -0.06 -0.03 0.03 -0.04 7.74 7.64 5hbiB1 PHE 127 H 0.06 0.64 -0.15 -0.55 8.34 8.34 5hbiB1 PHE 127 HA -0.23 0.06 0.81 -0.75 4.62 4.51 5hbiB1 PHE 127 HB2 -0.11 0.03 0.10 -0.04 3.15 3.13 5hbiB1 PHE 127 HB3 -0.25 -0.11 0.02 -0.04 3.06 2.69 5hbiB1 PHE 127 HD2 -0.95 -0.02 0.00 -0.04 7.28 6.27 5hbiB1 PHE 127 HE2 -0.21 -0.04 -0.03 -0.04 7.38 7.05 5hbiB1 PHE 127 HZ -0.11 0.02 -0.02 -0.04 7.32 7.17 5hbiB1 GLY 128 H 0.31 0.13 0.01 -0.55 8.43 8.33 5hbiB1 GLY 128 HA2 0.13 0.23 0.46 -0.51 4.01 4.32 5hbiB1 GLY 128 HA3 0.15 0.01 0.32 -0.51 4.01 3.98 5hbiB1 ASP 129 H 0.10 0.21 0.13 -0.55 8.40 8.29 5hbiB1 ASP 129 HA 0.10 0.09 0.27 -0.75 4.63 4.33 5hbiB1 ASP 129 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 5hbiB1 ASP 129 HB3 0.05 0.05 -0.02 -0.04 2.70 2.74 5hbiB1 LYS 130 H 0.06 0.11 -0.13 -0.55 8.42 7.91 5hbiB1 LYS 130 HA -0.03 0.08 0.44 -0.75 4.32 4.06 5hbiB1 LYS 130 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 5hbiB1 LYS 130 HB3 -0.17 -0.02 0.05 -0.04 1.79 1.60 5hbiB1 LYS 130 HG2 -0.22 -0.01 -0.06 -0.04 1.46 1.13 5hbiB1 LYS 130 HG3 -0.11 0.02 0.01 -0.04 1.46 1.33 5hbiB1 LYS 130 HD2 -0.22 -0.01 -0.02 -0.04 1.69 1.41 5hbiB1 LYS 130 HD3 -0.80 0.01 -0.10 -0.04 1.68 0.75 5hbiB1 LYS 130 HE2 -0.17 -0.01 -0.04 -0.04 2.99 2.72 5hbiB1 LYS 130 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.85 5hbiB1 TYR 131 H 0.23 0.25 -0.25 -0.55 8.29 7.97 5hbiB1 TYR 131 HA 0.15 0.03 0.36 -0.75 4.56 4.35 5hbiB1 TYR 131 HB2 0.23 0.23 -0.04 -0.04 3.06 3.43 5hbiB1 TYR 131 HB3 0.23 0.03 -0.04 -0.04 2.98 3.16 5hbiB1 TYR 131 HD2 0.17 -0.03 0.02 -0.04 7.15 7.27 5hbiB1 TYR 131 HE2 0.15 0.03 0.06 -0.04 6.85 7.05 5hbiB1 ALA 132 H 0.24 0.40 -0.15 -0.55 8.40 8.35 5hbiB1 ALA 132 HA 0.23 0.03 0.32 -0.75 4.34 4.17 5hbiB1 ALA 132 HB3 0.11 0.04 0.06 -0.04 1.41 1.57 5hbiB1 ASN 133 H 0.10 0.59 -0.22 -0.55 8.53 8.45 5hbiB1 ASN 133 HA 0.06 0.01 0.35 -0.75 4.76 4.43 5hbiB1 ASN 133 HB2 0.01 0.12 0.12 -0.04 2.88 3.09 5hbiB1 ASN 133 HB3 0.01 -0.04 0.00 -0.04 2.79 2.72 5hbiB1 ASN 133 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.95 5hbiB1 ASN 133 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.62 5hbiB1 ALA 134 H 0.05 0.46 -0.14 -0.55 8.40 8.22 5hbiB1 ALA 134 HA -0.08 -0.01 0.50 -0.75 4.34 4.01 5hbiB1 ALA 134 HB3 -0.10 0.04 0.12 -0.04 1.41 1.44 5hbiB1 TRP 135 H 0.29 0.56 -0.11 -0.55 7.97 8.16 5hbiB1 TRP 135 HA 0.01 0.00 0.39 -0.75 4.62 4.26 5hbiB1 TRP 135 HB2 0.04 0.13 0.13 -0.04 3.23 3.48 5hbiB1 TRP 135 HB3 0.02 -0.05 -0.03 -0.04 3.23 3.13 5hbiB1 TRP 135 HD1 0.08 0.24 -0.08 -0.04 7.22 7.42 5hbiB1 TRP 135 HE1 0.03 -0.00 -0.04 -0.04 10.20 10.14 5hbiB1 TRP 135 HE3 0.01 -0.05 -0.02 -0.04 7.59 7.49 5hbiB1 TRP 135 HZ2 0.24 0.03 -0.05 -0.04 7.44 7.62 5hbiB1 TRP 135 HZ3 -0.11 -0.01 -0.05 -0.04 7.13 6.92 5hbiB1 TRP 135 HH2 -0.37 0.02 -0.07 -0.04 7.19 6.72 5hbiB1 ALA 136 H 0.17 0.62 -0.07 -0.55 8.40 8.58 5hbiB1 ALA 136 HA 0.12 -0.03 0.44 -0.75 4.34 4.11 5hbiB1 ALA 136 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 5hbiB1 LYS 137 H 0.00 0.44 -0.35 -0.55 8.42 7.96 5hbiB1 LYS 137 HA -0.02 0.03 0.53 -0.75 4.32 4.10 5hbiB1 LYS 137 HB2 -0.08 0.20 0.19 -0.04 1.87 2.14 5hbiB1 LYS 137 HB3 -0.08 -0.02 0.03 -0.04 1.79 1.68 5hbiB1 LYS 137 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 5hbiB1 LYS 137 HG3 -0.02 0.12 0.06 -0.04 1.46 1.58 5hbiB1 LYS 137 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.61 5hbiB1 LYS 137 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 5hbiB1 LYS 137 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.89 5hbiB1 LYS 137 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.79 5hbiB1 LEU 138 H -0.09 0.38 -0.10 -0.55 8.37 8.02 5hbiB1 LEU 138 HA -0.15 0.08 0.50 -0.75 4.35 4.02 5hbiB1 LEU 138 HB2 -0.32 0.01 0.07 -0.04 1.64 1.35 5hbiB1 LEU 138 HB3 -0.13 0.09 0.15 -0.04 1.64 1.72 5hbiB1 LEU 138 HG -0.03 -0.03 -0.20 -0.04 1.64 1.34 5hbiB1 LEU 138 HD13 -0.26 -0.01 -0.01 -0.04 0.93 0.62 5hbiB1 LEU 138 HD23 -0.31 -0.01 -0.07 -0.04 0.89 0.46 5hbiB1 VAL 139 H 0.10 0.62 -0.01 -0.55 8.24 8.40 5hbiB1 VAL 139 HA 0.20 -0.01 0.38 -0.75 4.13 3.95 5hbiB1 VAL 139 HB 0.12 0.11 0.13 -0.04 2.12 2.44 5hbiB1 VAL 139 HG13 0.21 -0.02 -0.12 -0.04 0.97 1.00 5hbiB1 VAL 139 HG23 0.20 0.04 -0.04 -0.04 0.95 1.10 5hbiB1 ALA 140 H 0.02 0.48 -0.42 -0.55 8.40 7.94 5hbiB1 ALA 140 HA 0.02 -0.06 0.28 -0.75 4.34 3.83 5hbiB1 ALA 140 HB3 -0.01 0.06 0.09 -0.04 1.41 1.52 5hbiB1 VAL 141 H -0.08 0.43 -0.45 -0.55 8.24 7.59 5hbiB1 VAL 141 HA -0.09 0.01 0.42 -0.75 4.13 3.72 5hbiB1 VAL 141 HB -0.21 0.15 0.11 -0.04 2.12 2.14 5hbiB1 VAL 141 HG13 -0.17 -0.02 -0.11 -0.04 0.97 0.63 5hbiB1 VAL 141 HG23 -0.14 0.05 -0.07 -0.04 0.95 0.75 5hbiB1 VAL 142 H -0.12 0.35 -0.11 -0.55 8.24 7.82 5hbiB1 VAL 142 HA -0.19 0.02 0.34 -0.75 4.13 3.54 5hbiB1 VAL 142 HB -0.21 0.11 0.08 -0.04 2.12 2.06 5hbiB1 VAL 142 HG13 -0.62 -0.01 -0.10 -0.04 0.97 0.20 5hbiB1 VAL 142 HG23 -0.07 0.02 0.01 -0.04 0.95 0.86 5hbiB1 GLN 143 H -0.07 0.53 -0.12 -0.55 8.47 8.25 5hbiB1 GLN 143 HA -0.14 -0.05 0.37 -0.75 4.36 3.79 5hbiB1 GLN 143 HB2 -0.01 0.13 0.08 -0.04 2.15 2.32 5hbiB1 GLN 143 HB3 -0.00 -0.08 -0.00 -0.04 2.02 1.90 5hbiB1 GLN 143 HG2 0.08 -0.00 0.05 -0.04 2.40 2.48 5hbiB1 GLN 143 HG3 0.11 0.12 -0.06 -0.04 2.39 2.52 5hbiB1 GLN 143 HE21 0.07 -0.05 -0.03 -0.04 6.97 6.92 5hbiB1 GLN 143 HE22 0.10 0.39 0.01 -0.04 7.69 8.16 5hbiB1 ALA 144 H -0.07 0.46 -0.43 -0.55 8.40 7.81 5hbiB1 ALA 144 HA -0.04 0.02 0.39 -0.75 4.34 3.96 5hbiB1 ALA 144 HB3 -0.05 0.03 0.01 -0.04 1.41 1.37 5hbiB1 ALA 145 H -0.10 0.51 -0.44 -0.55 8.40 7.82 5hbiB1 ALA 145 HA -0.04 0.07 0.75 -0.75 4.34 4.37 5hbiB1 ALA 145 HB3 -0.07 -0.01 0.06 -0.04 1.41 1.36 5hbiB1 LEU 146 H -0.08 0.42 -0.33 -0.55 8.37 7.83 5hbiB1 LEU 146 HA -0.05 0.21 0.61 -0.75 4.35 4.37 5hbiB1 LEU 146 HB2 -0.09 -0.02 0.07 -0.04 1.64 1.56 5hbiB1 LEU 146 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 5hbiB1 LEU 146 HG -0.25 0.14 -0.20 -0.04 1.64 1.29 5hbiB1 LEU 146 HD13 -0.52 -0.02 -0.23 -0.04 0.93 0.12 5hbiB1 LEU 146 HD23 -0.10 0.04 -0.09 -0.04 0.89 0.70