============================================================================= 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 31.424 -20.357 22.416 -99.200 -91.000 TRP 21 1.040 31.813 0.102 32.689 -99.200 -91.000 TRP6 21 1.020 33.686 0.791 31.420 -99.200 -91.000 PHE 40 1.000 49.994 4.430 22.587 -99.200 -91.000 TYR 49 0.840 51.740 -4.027 16.686 -99.200 -91.000 PHE 50 1.000 47.780 1.232 19.252 -99.200 -91.000 HIS 68 0.900 42.339 3.553 19.673 -99.200 -91.000 TYR 74 0.840 30.807 5.111 24.509 -99.200 -91.000 PHE 79 1.000 34.750 -6.519 25.131 -99.200 -91.000 PHE 96 1.000 34.690 -4.296 19.754 -99.200 -91.000 HIS 100 0.900 42.027 -5.340 18.778 -99.200 -91.000 PHE 110 1.000 43.146 -7.467 23.333 -99.200 -91.000 PHE 126 1.000 37.224 0.590 42.166 -99.200 -91.000 TYR 130 0.840 37.497 -4.138 42.943 -99.200 -91.000 TRP 134 1.040 38.251 -4.446 35.143 -99.200 -91.000 TRP6 134 1.020 37.140 -3.696 33.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5hbiA1 SER 2 HA 0.00 0.09 0.25 -0.75 4.49 4.08 5hbiA1 SER 2 HB2 0.11 -0.08 0.03 -0.04 3.95 3.97 5hbiA1 SER 2 HB3 0.04 0.09 0.07 -0.04 3.93 4.09 5hbiA1 VAL 3 H -0.05 0.19 0.07 -0.55 8.24 7.90 5hbiA1 VAL 3 HA -0.13 0.15 0.35 -0.75 4.13 3.74 5hbiA1 VAL 3 HB -0.41 -0.06 0.07 -0.04 2.12 1.67 5hbiA1 VAL 3 HG13 -0.26 0.04 -0.02 -0.04 0.97 0.70 5hbiA1 VAL 3 HG23 -0.13 0.04 -0.06 -0.04 0.95 0.76 5hbiA1 TYR 4 H 0.00 0.10 -0.13 -0.55 8.29 7.71 5hbiA1 TYR 4 HA -0.04 0.08 0.38 -0.75 4.56 4.23 5hbiA1 TYR 4 HB2 -0.03 0.01 0.03 -0.04 3.06 3.03 5hbiA1 TYR 4 HB3 -0.03 0.04 0.00 -0.04 2.98 2.95 5hbiA1 TYR 4 HD2 -0.03 -0.00 0.01 -0.04 7.15 7.09 5hbiA1 TYR 4 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 5hbiA1 ASP 5 H 0.06 0.20 -0.32 -0.55 8.40 7.79 5hbiA1 ASP 5 HA 0.03 0.05 0.38 -0.75 4.63 4.34 5hbiA1 ASP 5 HB2 0.01 0.22 0.12 -0.04 2.71 3.02 5hbiA1 ASP 5 HB3 0.00 -0.00 0.00 -0.04 2.70 2.67 5hbiA1 ALA 6 H -0.03 0.51 -0.09 -0.55 8.40 8.25 5hbiA1 ALA 6 HA -0.04 0.00 0.29 -0.75 4.34 3.84 5hbiA1 ALA 6 HB3 -0.08 0.03 0.02 -0.04 1.41 1.35 5hbiA1 ALA 7 H -0.09 0.61 -0.16 -0.55 8.40 8.22 5hbiA1 ALA 7 HA -0.10 0.01 0.37 -0.75 4.34 3.86 5hbiA1 ALA 7 HB3 -0.10 0.01 0.09 -0.04 1.41 1.36 5hbiA1 ALA 8 H -0.01 0.40 -0.32 -0.55 8.40 7.92 5hbiA1 ALA 8 HA -0.01 0.02 0.41 -0.75 4.34 4.00 5hbiA1 ALA 8 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 5hbiA1 GLN 9 H -0.04 0.47 -0.43 -0.55 8.47 7.92 5hbiA1 GLN 9 HA -0.03 0.01 0.55 -0.75 4.36 4.13 5hbiA1 GLN 9 HB2 -0.04 0.34 0.12 -0.04 2.15 2.53 5hbiA1 GLN 9 HB3 -0.03 -0.13 0.10 -0.04 2.02 1.92 5hbiA1 GLN 9 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.32 5hbiA1 GLN 9 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.32 5hbiA1 GLN 9 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 5hbiA1 GLN 9 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 5hbiA1 LEU 10 H -0.05 0.54 -0.44 -0.55 8.37 7.87 5hbiA1 LEU 10 HA -0.07 -0.03 0.64 -0.75 4.35 4.14 5hbiA1 LEU 10 HB2 -0.07 0.14 0.23 -0.04 1.64 1.89 5hbiA1 LEU 10 HB3 -0.10 -0.09 0.07 -0.04 1.64 1.48 5hbiA1 LEU 10 HG -0.09 0.13 0.02 -0.04 1.64 1.66 5hbiA1 LEU 10 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.73 5hbiA1 LEU 10 HD23 -0.12 -0.01 -0.26 -0.04 0.89 0.46 5hbiA1 THR 11 H -0.04 0.32 0.09 -0.55 8.28 8.10 5hbiA1 THR 11 HA -0.03 0.21 0.57 -0.75 4.39 4.39 5hbiA1 THR 11 HB -0.02 -0.09 0.12 -0.04 4.32 4.28 5hbiA1 THR 11 HG23 -0.02 0.09 0.00 -0.04 1.22 1.25 5hbiA1 ALA 12 H -0.02 0.19 0.16 -0.55 8.40 8.18 5hbiA1 ALA 12 HA -0.02 0.13 0.25 -0.75 4.34 3.94 5hbiA1 ALA 12 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 5hbiA1 ASP 13 H -0.02 0.09 -0.14 -0.55 8.40 7.78 5hbiA1 ASP 13 HA -0.01 0.08 0.37 -0.75 4.63 4.31 5hbiA1 ASP 13 HB2 -0.03 0.00 0.06 -0.04 2.71 2.71 5hbiA1 ASP 13 HB3 -0.03 0.03 0.03 -0.04 2.70 2.69 5hbiA1 VAL 14 H -0.04 0.13 -0.21 -0.55 8.24 7.56 5hbiA1 VAL 14 HA -0.07 0.02 0.39 -0.75 4.13 3.71 5hbiA1 VAL 14 HB -0.07 0.10 0.18 -0.04 2.12 2.30 5hbiA1 VAL 14 HG13 -0.11 0.01 -0.04 -0.04 0.97 0.79 5hbiA1 VAL 14 HG23 -0.05 0.02 0.10 -0.04 0.95 0.98 5hbiA1 LYS 15 H -0.06 0.67 -0.17 -0.55 8.42 8.32 5hbiA1 LYS 15 HA -0.11 0.01 0.28 -0.75 4.32 3.75 5hbiA1 LYS 15 HB2 -0.04 0.08 0.04 -0.04 1.87 1.91 5hbiA1 LYS 15 HB3 -0.04 -0.04 -0.04 -0.04 1.79 1.63 5hbiA1 LYS 15 HG2 -0.09 -0.06 -0.04 -0.04 1.46 1.23 5hbiA1 LYS 15 HG3 -0.06 0.15 -0.24 -0.04 1.46 1.26 5hbiA1 LYS 15 HD2 -0.04 -0.10 -0.13 -0.04 1.69 1.38 5hbiA1 LYS 15 HD3 -0.05 0.14 -0.03 -0.04 1.68 1.70 5hbiA1 LYS 15 HE2 -0.03 0.07 -0.14 -0.04 2.99 2.85 5hbiA1 LYS 15 HE3 -0.02 -0.11 -0.10 -0.04 2.99 2.71 5hbiA1 LYS 16 H -0.02 0.52 -0.21 -0.55 8.42 8.17 5hbiA1 LYS 16 HA 0.03 0.01 0.37 -0.75 4.32 3.98 5hbiA1 LYS 16 HB2 0.01 0.13 0.19 -0.04 1.87 2.16 5hbiA1 LYS 16 HB3 0.04 -0.01 -0.00 -0.04 1.79 1.78 5hbiA1 LYS 16 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 5hbiA1 LYS 16 HG3 0.03 -0.03 0.00 -0.04 1.46 1.42 5hbiA1 LYS 16 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.68 5hbiA1 LYS 16 HD3 0.06 -0.04 0.09 -0.04 1.68 1.75 5hbiA1 LYS 16 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 5hbiA1 LYS 16 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 5hbiA1 ASP 17 H 0.00 0.58 -0.06 -0.55 8.40 8.37 5hbiA1 ASP 17 HA 0.26 -0.01 0.39 -0.75 4.63 4.52 5hbiA1 ASP 17 HB2 -0.05 0.13 0.17 -0.04 2.71 2.93 5hbiA1 ASP 17 HB3 -0.02 -0.09 0.00 -0.04 2.70 2.55 5hbiA1 LEU 18 H -0.07 0.63 -0.17 -0.55 8.37 8.21 5hbiA1 LEU 18 HA -0.24 -0.02 0.42 -0.75 4.35 3.76 5hbiA1 LEU 18 HB2 -0.21 0.17 0.15 -0.04 1.64 1.71 5hbiA1 LEU 18 HB3 -0.48 -0.04 -0.02 -0.04 1.64 1.05 5hbiA1 LEU 18 HG -0.32 0.11 -0.07 -0.04 1.64 1.31 5hbiA1 LEU 18 HD13 -0.34 -0.01 -0.12 -0.04 0.93 0.42 5hbiA1 LEU 18 HD23 -1.31 -0.00 -0.21 -0.04 0.89 -0.68 5hbiA1 ARG 19 H 0.02 0.61 -0.04 -0.55 8.46 8.50 5hbiA1 ARG 19 HA 0.17 0.00 0.30 -0.75 4.34 4.06 5hbiA1 ARG 19 HB2 0.07 0.07 0.15 -0.04 1.90 2.16 5hbiA1 ARG 19 HB3 0.10 -0.05 0.01 -0.04 1.80 1.82 5hbiA1 ARG 19 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 5hbiA1 ARG 19 HG3 -0.00 0.22 0.09 -0.04 1.67 1.94 5hbiA1 ARG 19 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.16 5hbiA1 ARG 19 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.17 5hbiA1 ASP 20 H 0.14 0.61 -0.08 -0.55 8.40 8.52 5hbiA1 ASP 20 HA 0.12 0.02 0.39 -0.75 4.63 4.40 5hbiA1 ASP 20 HB2 0.29 0.05 0.15 -0.04 2.71 3.17 5hbiA1 ASP 20 HB3 0.24 -0.04 0.02 -0.04 2.70 2.88 5hbiA1 SER 21 H 0.16 0.59 -0.09 -0.55 8.46 8.57 5hbiA1 SER 21 HA -1.00 0.06 0.59 -0.75 4.49 3.38 5hbiA1 SER 21 HB2 -0.37 -0.07 0.03 -0.04 3.95 3.50 5hbiA1 SER 21 HB3 -0.46 -0.06 0.11 -0.04 3.93 3.49 5hbiA1 TRP 22 H 0.40 0.67 -0.10 -0.55 7.97 8.39 5hbiA1 TRP 22 HA 0.11 -0.08 0.32 -0.75 4.62 4.21 5hbiA1 TRP 22 HB2 0.28 0.06 0.07 -0.04 3.23 3.60 5hbiA1 TRP 22 HB3 0.08 0.10 0.08 -0.04 3.23 3.46 5hbiA1 TRP 22 HD1 0.03 0.03 -0.13 -0.04 7.22 7.12 5hbiA1 TRP 22 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.12 5hbiA1 TRP 22 HE3 0.22 0.00 -0.08 -0.04 7.59 7.69 5hbiA1 TRP 22 HZ2 -0.14 0.02 0.01 -0.04 7.44 7.29 5hbiA1 TRP 22 HZ3 -0.13 -0.00 -0.12 -0.04 7.13 6.84 5hbiA1 TRP 22 HH2 -0.14 0.04 0.04 -0.04 7.19 7.08 5hbiA1 LYS 23 H 0.07 0.52 -0.34 -0.55 8.42 8.12 5hbiA1 LYS 23 HA -0.13 -0.02 0.34 -0.75 4.32 3.76 5hbiA1 LYS 23 HB2 0.05 0.03 0.11 -0.04 1.87 2.01 5hbiA1 LYS 23 HB3 0.02 0.25 0.16 -0.04 1.79 2.18 5hbiA1 LYS 23 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.33 5hbiA1 LYS 23 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 5hbiA1 LYS 23 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 5hbiA1 LYS 23 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 5hbiA1 LYS 23 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 5hbiA1 LYS 23 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 5hbiA1 VAL 24 H -0.16 0.33 -0.26 -0.55 8.24 7.60 5hbiA1 VAL 24 HA -0.11 0.07 0.54 -0.75 4.13 3.87 5hbiA1 VAL 24 HB -0.19 0.08 0.22 -0.04 2.12 2.19 5hbiA1 VAL 24 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.92 5hbiA1 VAL 24 HG23 0.18 0.01 0.04 -0.04 0.95 1.14 5hbiA1 ILE 25 H -0.33 0.53 0.11 -0.55 8.25 8.02 5hbiA1 ILE 25 HA -0.27 0.05 0.21 -0.75 4.18 3.42 5hbiA1 ILE 25 HB -0.28 -0.05 -0.00 -0.04 1.89 1.51 5hbiA1 ILE 25 HG12 -0.18 0.16 -0.12 -0.04 1.49 1.30 5hbiA1 ILE 25 HG13 -0.32 0.02 -0.13 -0.04 1.21 0.74 5hbiA1 ILE 25 HG23 -0.26 0.01 -0.05 -0.04 0.93 0.60 5hbiA1 ILE 25 HD13 -0.43 -0.02 -0.11 -0.04 0.88 0.28 5hbiA1 GLY 26 H -0.98 0.64 -0.23 -0.55 8.43 7.31 5hbiA1 GLY 26 HA2 -1.37 -0.03 0.34 -0.51 4.01 2.44 5hbiA1 GLY 26 HA3 -2.10 0.09 0.25 -0.51 4.01 1.74 5hbiA1 SER 27 H -0.41 0.45 -0.43 -0.55 8.46 7.53 5hbiA1 SER 27 HA -0.21 0.02 0.40 -0.75 4.49 3.95 5hbiA1 SER 27 HB2 -0.12 -0.11 0.13 -0.04 3.95 3.80 5hbiA1 SER 27 HB3 -0.17 0.20 0.19 -0.04 3.93 4.10 5hbiA1 ASP 28 H -0.25 0.36 -0.37 -0.55 8.40 7.59 5hbiA1 ASP 28 HA -0.11 0.17 0.95 -0.75 4.63 4.90 5hbiA1 ASP 28 HB2 -0.10 0.10 -0.06 -0.04 2.71 2.62 5hbiA1 ASP 28 HB3 -0.12 0.05 0.17 -0.04 2.70 2.76 5hbiA1 LYS 29 H -0.13 0.28 -0.08 -0.55 8.42 7.94 5hbiA1 LYS 29 HA -0.15 0.13 0.31 -0.75 4.32 3.86 5hbiA1 LYS 29 HB2 -0.08 -0.04 0.14 -0.04 1.87 1.85 5hbiA1 LYS 29 HB3 -0.10 0.01 0.05 -0.04 1.79 1.71 5hbiA1 LYS 29 HG2 -0.20 -0.02 0.02 -0.04 1.46 1.22 5hbiA1 LYS 29 HG3 -0.24 0.28 0.03 -0.04 1.46 1.50 5hbiA1 LYS 29 HD2 -0.40 -0.03 0.00 -0.04 1.69 1.22 5hbiA1 LYS 29 HD3 -0.94 -0.04 -0.08 -0.04 1.68 0.58 5hbiA1 LYS 29 HE2 -0.74 -0.05 -0.05 -0.04 2.99 2.10 5hbiA1 LYS 29 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 5hbiA1 LYS 30 H -0.04 0.12 -0.05 -0.55 8.42 7.90 5hbiA1 LYS 30 HA -0.01 0.09 0.41 -0.75 4.32 4.05 5hbiA1 LYS 30 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 5hbiA1 LYS 30 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 5hbiA1 LYS 30 HG2 -0.01 0.00 -0.17 -0.04 1.46 1.25 5hbiA1 LYS 30 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 5hbiA1 LYS 30 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 5hbiA1 LYS 30 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 5hbiA1 LYS 30 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 5hbiA1 LYS 30 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 5hbiA1 GLY 31 H -0.05 0.09 -0.20 -0.55 8.43 7.72 5hbiA1 GLY 31 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 5hbiA1 GLY 31 HA3 -0.05 0.08 0.30 -0.51 4.01 3.83 5hbiA1 ASN 32 H -0.10 0.63 -0.00 -0.55 8.53 8.51 5hbiA1 ASN 32 HA -0.09 0.02 0.41 -0.75 4.76 4.34 5hbiA1 ASN 32 HB2 -0.15 0.22 0.10 -0.04 2.88 3.00 5hbiA1 ASN 32 HB3 -0.15 -0.07 0.03 -0.04 2.79 2.57 5hbiA1 ASN 32 HD21 -0.15 -0.04 0.04 -0.04 7.03 6.83 5hbiA1 ASN 32 HD22 -0.23 0.54 0.20 -0.04 7.74 8.20 5hbiA1 GLY 33 H -0.08 0.47 -0.27 -0.55 8.43 8.01 5hbiA1 GLY 33 HA2 -0.08 0.00 0.48 -0.51 4.01 3.90 5hbiA1 GLY 33 HA3 -0.06 0.19 0.27 -0.51 4.01 3.90 5hbiA1 VAL 34 H -0.04 0.64 -0.06 -0.55 8.24 8.23 5hbiA1 VAL 34 HA -0.03 0.01 0.37 -0.75 4.13 3.72 5hbiA1 VAL 34 HB -0.03 0.14 0.13 -0.04 2.12 2.32 5hbiA1 VAL 34 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.76 5hbiA1 VAL 34 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 5hbiA1 ALA 35 H -0.06 0.54 -0.18 -0.55 8.40 8.16 5hbiA1 ALA 35 HA -0.06 -0.03 0.36 -0.75 4.34 3.86 5hbiA1 ALA 35 HB3 -0.07 0.04 0.10 -0.04 1.41 1.43 5hbiA1 LEU 36 H -0.11 0.66 -0.15 -0.55 8.37 8.23 5hbiA1 LEU 36 HA -0.14 -0.02 0.33 -0.75 4.35 3.76 5hbiA1 LEU 36 HB2 -0.12 0.21 0.22 -0.04 1.64 1.90 5hbiA1 LEU 36 HB3 -0.15 -0.06 -0.05 -0.04 1.64 1.34 5hbiA1 LEU 36 HG -0.14 0.15 0.04 -0.04 1.64 1.65 5hbiA1 LEU 36 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.70 5hbiA1 LEU 36 HD23 -0.17 -0.02 -0.13 -0.04 0.89 0.53 5hbiA1 MET 37 H -0.16 0.51 -0.16 -0.55 8.47 8.11 5hbiA1 MET 37 HA -0.53 0.01 0.40 -0.75 4.52 3.64 5hbiA1 MET 37 HB2 -0.13 0.10 0.17 -0.04 2.15 2.25 5hbiA1 MET 37 HB3 -0.39 -0.06 0.01 -0.04 2.03 1.54 5hbiA1 MET 37 HG2 -0.09 0.18 0.06 -0.04 2.63 2.73 5hbiA1 MET 37 HG3 0.07 -0.03 -0.02 -0.04 2.56 2.54 5hbiA1 MET 37 HE3 -0.57 -0.01 -0.03 -0.04 2.10 1.45 5hbiA1 THR 38 H -0.13 0.73 0.03 -0.55 8.28 8.36 5hbiA1 THR 38 HA 0.04 -0.01 0.40 -0.75 4.39 4.07 5hbiA1 THR 38 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 5hbiA1 THR 38 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 5hbiA1 THR 39 H -0.13 0.63 -0.22 -0.55 8.28 8.01 5hbiA1 THR 39 HA -0.05 -0.01 0.46 -0.75 4.39 4.04 5hbiA1 THR 39 HB -0.11 0.12 0.16 -0.04 4.32 4.45 5hbiA1 THR 39 HG23 -0.06 -0.02 -0.05 -0.04 1.22 1.05 5hbiA1 LEU 40 H -0.28 0.54 -0.10 -0.55 8.37 7.99 5hbiA1 LEU 40 HA -0.11 0.01 0.35 -0.75 4.35 3.84 5hbiA1 LEU 40 HB2 -0.28 0.03 0.12 -0.04 1.64 1.48 5hbiA1 LEU 40 HB3 -0.69 0.14 0.20 -0.04 1.64 1.25 5hbiA1 LEU 40 HG -0.07 -0.03 -0.22 -0.04 1.64 1.28 5hbiA1 LEU 40 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 5hbiA1 LEU 40 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.55 5hbiA1 PHE 41 H -0.43 0.55 -0.14 -0.55 8.34 7.77 5hbiA1 PHE 41 HA -0.03 0.00 0.08 -0.75 4.62 3.92 5hbiA1 PHE 41 HB2 -0.06 0.09 0.08 -0.04 3.15 3.22 5hbiA1 PHE 41 HB3 -0.04 -0.08 -0.04 -0.04 3.06 2.86 5hbiA1 PHE 41 HD2 -0.09 -0.03 -0.15 -0.04 7.28 6.98 5hbiA1 PHE 41 HE2 -0.55 -0.01 -0.10 -0.04 7.38 6.68 5hbiA1 PHE 41 HZ -1.05 -0.01 -0.04 -0.04 7.32 6.18 5hbiA1 ALA 42 H 0.05 0.61 -0.16 -0.55 8.40 8.35 5hbiA1 ALA 42 HA 0.06 -0.00 0.45 -0.75 4.34 4.09 5hbiA1 ALA 42 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 5hbiA1 ASP 43 H 0.01 0.64 -0.12 -0.55 8.40 8.38 5hbiA1 ASP 43 HA 0.01 0.05 0.49 -0.75 4.63 4.43 5hbiA1 ASP 43 HB2 -0.01 0.13 0.09 -0.04 2.71 2.88 5hbiA1 ASP 43 HB3 0.00 -0.09 0.07 -0.04 2.70 2.64 5hbiA1 ASN 44 H 0.06 0.54 -0.26 -0.55 8.53 8.32 5hbiA1 ASN 44 HA 0.05 0.11 0.86 -0.75 4.76 5.03 5hbiA1 ASN 44 HB2 0.07 0.10 0.16 -0.04 2.88 3.17 5hbiA1 ASN 44 HB3 0.08 -0.12 0.13 -0.04 2.79 2.84 5hbiA1 ASN 44 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 5hbiA1 ASN 44 HD22 0.04 -0.06 0.02 -0.04 7.74 7.70 5hbiA1 GLN 45 H 0.05 0.26 -0.12 -0.55 8.47 8.12 5hbiA1 GLN 45 HA 0.09 0.17 0.36 -0.75 4.36 4.22 5hbiA1 GLN 45 HB2 0.03 -0.02 0.10 -0.04 2.15 2.22 5hbiA1 GLN 45 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 5hbiA1 GLN 45 HG2 0.04 -0.05 0.11 -0.04 2.40 2.45 5hbiA1 GLN 45 HG3 0.05 0.23 0.12 -0.04 2.39 2.75 5hbiA1 GLN 45 HE21 0.02 -0.09 0.06 -0.04 6.97 6.92 5hbiA1 GLN 45 HE22 0.03 0.40 0.16 -0.04 7.69 8.24 5hbiA1 GLU 46 H 0.06 0.10 -0.39 -0.55 8.60 7.82 5hbiA1 GLU 46 HA 0.01 0.07 0.47 -0.75 4.29 4.10 5hbiA1 GLU 46 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 5hbiA1 GLU 46 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 5hbiA1 GLU 46 HG2 0.10 0.04 -0.25 -0.04 2.34 2.19 5hbiA1 GLU 46 HG3 0.06 -0.00 -0.03 -0.04 2.34 2.32 5hbiA1 THR 47 H 0.16 0.68 -0.19 -0.55 8.28 8.38 5hbiA1 THR 47 HA 0.28 0.13 0.73 -0.75 4.39 4.78 5hbiA1 THR 47 HB 0.53 -0.04 0.04 -0.04 4.32 4.81 5hbiA1 THR 47 HG23 0.22 -0.01 -0.01 -0.04 1.22 1.38 5hbiA1 ILE 48 H 0.12 0.41 -0.17 -0.55 8.25 8.06 5hbiA1 ILE 48 HA 0.01 0.02 0.27 -0.75 4.18 3.73 5hbiA1 ILE 48 HB -0.04 0.12 0.12 -0.04 1.89 2.05 5hbiA1 ILE 48 HG12 -0.40 -0.07 0.02 -0.04 1.49 1.00 5hbiA1 ILE 48 HG13 0.09 0.03 0.10 -0.04 1.21 1.39 5hbiA1 ILE 48 HG23 -0.21 -0.02 -0.09 -0.04 0.93 0.57 5hbiA1 ILE 48 HD13 -0.04 0.02 0.04 -0.04 0.88 0.85 5hbiA1 GLY 49 H -0.04 0.19 -0.33 -0.55 8.43 7.70 5hbiA1 GLY 49 HA2 -0.06 0.01 0.30 -0.51 4.01 3.76 5hbiA1 GLY 49 HA3 -0.15 0.06 0.26 -0.51 4.01 3.67 5hbiA1 TYR 50 H -0.04 0.34 -0.29 -0.55 8.29 7.75 5hbiA1 TYR 50 HA -0.10 0.05 0.37 -0.75 4.56 4.12 5hbiA1 TYR 50 HB2 -0.18 0.18 0.11 -0.04 3.06 3.13 5hbiA1 TYR 50 HB3 -0.42 -0.02 0.05 -0.04 2.98 2.56 5hbiA1 TYR 50 HD2 0.02 0.03 0.10 -0.04 7.15 7.26 5hbiA1 TYR 50 HE2 0.03 -0.01 0.03 -0.04 6.85 6.86 5hbiA1 PHE 51 H 0.25 0.55 -0.33 -0.55 8.34 8.26 5hbiA1 PHE 51 HA 0.02 0.11 0.59 -0.75 4.62 4.59 5hbiA1 PHE 51 HB2 -0.13 0.12 0.13 -0.04 3.15 3.23 5hbiA1 PHE 51 HB3 -0.05 -0.11 0.16 -0.04 3.06 3.01 5hbiA1 PHE 51 HD2 0.06 0.06 -0.05 -0.04 7.28 7.31 5hbiA1 PHE 51 HE2 0.11 -0.00 -0.08 -0.04 7.38 7.37 5hbiA1 PHE 51 HZ 0.11 -0.00 -0.07 -0.04 7.32 7.31 5hbiA1 LYS 52 H 0.02 0.38 -0.65 -0.55 8.42 7.62 5hbiA1 LYS 52 HA -0.00 0.02 0.31 -0.75 4.32 3.90 5hbiA1 LYS 52 HB2 -0.01 0.39 0.17 -0.04 1.87 2.38 5hbiA1 LYS 52 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 5hbiA1 LYS 52 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.33 5hbiA1 LYS 52 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 5hbiA1 LYS 52 HD2 -0.02 0.09 0.06 -0.04 1.69 1.78 5hbiA1 LYS 52 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 5hbiA1 LYS 52 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 5hbiA1 LYS 52 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.88 5hbiA1 ARG 53 H 0.02 0.18 -0.14 -0.55 8.46 7.96 5hbiA1 ARG 53 HA 0.01 0.05 0.32 -0.75 4.34 3.96 5hbiA1 ARG 53 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 5hbiA1 ARG 53 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 5hbiA1 ARG 53 HG2 0.03 -0.02 0.02 -0.04 1.67 1.65 5hbiA1 ARG 53 HG3 0.02 -0.01 0.06 -0.04 1.67 1.70 5hbiA1 ARG 53 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 5hbiA1 ARG 53 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 5hbiA1 LEU 54 H 0.06 0.48 -0.35 -0.55 8.37 8.02 5hbiA1 LEU 54 HA 0.04 0.01 0.32 -0.75 4.35 3.96 5hbiA1 LEU 54 HB2 0.03 0.18 -0.02 -0.04 1.64 1.79 5hbiA1 LEU 54 HB3 0.04 -0.17 -0.06 -0.04 1.64 1.41 5hbiA1 LEU 54 HG 0.11 -0.00 -0.04 -0.04 1.64 1.66 5hbiA1 LEU 54 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 5hbiA1 LEU 54 HD23 0.07 0.00 -0.22 -0.04 0.89 0.71 5hbiA1 GLY 55 H 0.00 0.49 -0.34 -0.55 8.43 8.03 5hbiA1 GLY 55 HA2 -0.01 0.08 0.30 -0.51 4.01 3.86 5hbiA1 GLY 55 HA3 -0.01 -0.04 0.42 -0.51 4.01 3.87 5hbiA1 ASP 56 H -0.02 0.14 0.15 -0.55 8.40 8.12 5hbiA1 ASP 56 HA -0.05 0.09 0.40 -0.75 4.63 4.32 5hbiA1 ASP 56 HB2 -0.02 0.03 0.17 -0.04 2.71 2.85 5hbiA1 ASP 56 HB3 -0.02 -0.03 0.24 -0.04 2.70 2.86 5hbiA1 VAL 57 H -0.13 0.43 0.24 -0.55 8.24 8.23 5hbiA1 VAL 57 HA -0.04 0.05 0.20 -0.75 4.13 3.59 5hbiA1 VAL 57 HB -0.32 -0.02 0.05 -0.04 2.12 1.79 5hbiA1 VAL 57 HG13 -0.33 0.08 -0.03 -0.04 0.97 0.64 5hbiA1 VAL 57 HG23 -0.50 0.01 -0.00 -0.04 0.95 0.41 5hbiA1 SER 58 H -0.05 0.09 -0.36 -0.55 8.46 7.59 5hbiA1 SER 58 HA 0.01 0.10 0.35 -0.75 4.49 4.19 5hbiA1 SER 58 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 5hbiA1 SER 58 HB3 -0.02 0.03 0.04 -0.04 3.93 3.95 5hbiA1 GLN 59 H -0.01 0.44 -0.34 -0.55 8.47 8.02 5hbiA1 GLN 59 HA 0.00 0.08 0.51 -0.75 4.36 4.20 5hbiA1 GLN 59 HB2 0.00 0.09 -0.02 -0.04 2.15 2.18 5hbiA1 GLN 59 HB3 0.00 -0.09 -0.03 -0.04 2.02 1.86 5hbiA1 GLN 59 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.34 5hbiA1 GLN 59 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 5hbiA1 GLN 59 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 5hbiA1 GLN 59 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 5hbiA1 GLY 60 H 0.03 0.47 -0.29 -0.55 8.43 8.10 5hbiA1 GLY 60 HA2 0.04 0.10 0.29 -0.51 4.01 3.93 5hbiA1 GLY 60 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 5hbiA1 MET 61 H 0.01 0.16 0.17 -0.55 8.47 8.26 5hbiA1 MET 61 HA 0.01 0.04 0.28 -0.75 4.52 4.10 5hbiA1 MET 61 HB2 -0.00 -0.00 0.14 -0.04 2.15 2.24 5hbiA1 MET 61 HB3 0.00 0.04 0.07 -0.04 2.03 2.09 5hbiA1 MET 61 HG2 -0.00 0.01 -0.01 -0.04 2.63 2.58 5hbiA1 MET 61 HG3 0.00 0.02 -0.05 -0.04 2.56 2.49 5hbiA1 MET 61 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.00 5hbiA1 ALA 62 H 0.01 0.37 -0.24 -0.55 8.40 7.99 5hbiA1 ALA 62 HA 0.01 0.05 0.37 -0.75 4.34 4.01 5hbiA1 ALA 62 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 5hbiA1 ASN 63 H 0.02 0.56 -0.53 -0.55 8.53 8.03 5hbiA1 ASN 63 HA 0.01 0.06 0.66 -0.75 4.76 4.74 5hbiA1 ASN 63 HB2 0.01 0.03 -0.04 -0.04 2.88 2.83 5hbiA1 ASN 63 HB3 0.03 0.14 0.09 -0.04 2.79 3.01 5hbiA1 ASN 63 HD21 0.00 0.58 -0.07 -0.04 7.03 7.50 5hbiA1 ASN 63 HD22 -0.00 0.17 -0.36 -0.04 7.74 7.51 5hbiA1 ASP 64 H 0.02 0.24 0.17 -0.55 8.40 8.29 5hbiA1 ASP 64 HA 0.03 0.11 0.31 -0.75 4.63 4.32 5hbiA1 ASP 64 HB2 0.02 -0.02 0.15 -0.04 2.71 2.83 5hbiA1 ASP 64 HB3 0.02 0.00 0.05 -0.04 2.70 2.73 5hbiA1 LYS 65 H 0.03 0.14 -0.12 -0.55 8.42 7.91 5hbiA1 LYS 65 HA 0.06 0.08 0.36 -0.75 4.32 4.07 5hbiA1 LYS 65 HB2 0.04 0.12 0.07 -0.04 1.87 2.06 5hbiA1 LYS 65 HB3 0.06 0.03 -0.02 -0.04 1.79 1.82 5hbiA1 LYS 65 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 5hbiA1 LYS 65 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 5hbiA1 LYS 65 HD2 0.03 0.12 0.02 -0.04 1.69 1.81 5hbiA1 LYS 65 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 5hbiA1 LYS 65 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 5hbiA1 LYS 65 HE3 0.02 0.07 0.02 -0.04 2.99 3.06 5hbiA1 LEU 66 H 0.05 0.12 -0.26 -0.55 8.37 7.74 5hbiA1 LEU 66 HA 0.13 0.05 0.47 -0.75 4.35 4.25 5hbiA1 LEU 66 HB2 0.07 0.00 0.02 -0.04 1.64 1.69 5hbiA1 LEU 66 HB3 0.06 0.19 0.07 -0.04 1.64 1.92 5hbiA1 LEU 66 HG 0.08 -0.02 -0.25 -0.04 1.64 1.40 5hbiA1 LEU 66 HD13 0.17 -0.02 -0.00 -0.04 0.93 1.03 5hbiA1 LEU 66 HD23 0.10 0.03 0.02 -0.04 0.89 1.00 5hbiA1 ARG 67 H 0.05 0.62 -0.13 -0.55 8.46 8.45 5hbiA1 ARG 67 HA 0.04 -0.02 0.34 -0.75 4.34 3.94 5hbiA1 ARG 67 HB2 0.03 0.23 0.07 -0.04 1.90 2.18 5hbiA1 ARG 67 HB3 0.04 0.03 0.11 -0.04 1.80 1.94 5hbiA1 ARG 67 HG2 0.03 -0.07 -0.04 -0.04 1.67 1.54 5hbiA1 ARG 67 HG3 0.02 -0.06 0.05 -0.04 1.67 1.64 5hbiA1 ARG 67 HD2 0.01 -0.09 -0.00 -0.04 3.22 3.10 5hbiA1 ARG 67 HD3 0.01 0.25 0.04 -0.04 3.22 3.48 5hbiA1 GLY 68 H 0.06 0.63 -0.10 -0.55 8.43 8.48 5hbiA1 GLY 68 HA2 0.05 -0.03 0.32 -0.51 4.01 3.84 5hbiA1 GLY 68 HA3 0.06 0.08 0.31 -0.51 4.01 3.95 5hbiA1 HIS 69 H 0.17 0.60 -0.14 -0.55 8.41 8.49 5hbiA1 HIS 69 HA 0.07 -0.01 0.36 -0.75 4.63 4.29 5hbiA1 HIS 69 HB2 0.10 0.02 0.10 -0.04 3.26 3.45 5hbiA1 HIS 69 HB3 0.08 0.11 0.18 -0.04 3.20 3.52 5hbiA1 HIS 69 HD2 0.03 0.01 -0.15 -0.04 6.97 6.82 5hbiA1 HIS 69 HE1 0.24 0.02 -0.05 -0.04 7.75 7.91 5hbiA1 SER 70 H 0.09 0.66 -0.18 -0.55 8.46 8.49 5hbiA1 SER 70 HA -0.12 0.00 0.37 -0.75 4.49 3.99 5hbiA1 SER 70 HB2 0.02 0.11 0.09 -0.04 3.95 4.13 5hbiA1 SER 70 HB3 -0.02 -0.20 -0.34 -0.04 3.93 3.33 5hbiA1 ILE 71 H 0.02 0.61 -0.07 -0.55 8.25 8.27 5hbiA1 ILE 71 HA 0.04 -0.01 0.33 -0.75 4.18 3.78 5hbiA1 ILE 71 HB 0.07 0.15 0.15 -0.04 1.89 2.22 5hbiA1 ILE 71 HG12 0.05 -0.16 -0.06 -0.04 1.49 1.28 5hbiA1 ILE 71 HG13 0.03 0.17 0.07 -0.04 1.21 1.44 5hbiA1 ILE 71 HG23 0.23 -0.02 -0.11 -0.04 0.93 0.99 5hbiA1 ILE 71 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.82 5hbiA1 ILE 72 H 0.03 0.59 -0.12 -0.55 8.25 8.19 5hbiA1 ILE 72 HA 0.16 -0.04 0.35 -0.75 4.18 3.90 5hbiA1 ILE 72 HB -0.03 0.18 0.16 -0.04 1.89 2.16 5hbiA1 ILE 72 HG12 0.03 -0.07 0.02 -0.04 1.49 1.43 5hbiA1 ILE 72 HG13 0.05 0.05 0.10 -0.04 1.21 1.37 5hbiA1 ILE 72 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.84 5hbiA1 ILE 72 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 5hbiA1 LEU 73 H -0.16 0.52 -0.22 -0.55 8.37 7.97 5hbiA1 LEU 73 HA -0.18 -0.00 0.46 -0.75 4.35 3.87 5hbiA1 LEU 73 HB2 -0.35 0.06 0.10 -0.04 1.64 1.42 5hbiA1 LEU 73 HB3 -0.17 0.17 0.18 -0.04 1.64 1.79 5hbiA1 LEU 73 HG -0.11 -0.06 0.02 -0.04 1.64 1.45 5hbiA1 LEU 73 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 5hbiA1 LEU 73 HD23 -0.09 -0.01 -0.18 -0.04 0.89 0.58 5hbiA1 MET 74 H -0.04 0.52 -0.14 -0.55 8.47 8.26 5hbiA1 MET 74 HA 0.04 -0.01 0.43 -0.75 4.52 4.22 5hbiA1 MET 74 HB2 -0.07 0.14 0.21 -0.04 2.15 2.39 5hbiA1 MET 74 HB3 0.05 -0.06 0.08 -0.04 2.03 2.06 5hbiA1 MET 74 HG2 -0.04 0.20 0.15 -0.04 2.63 2.90 5hbiA1 MET 74 HG3 -0.05 0.07 0.16 -0.04 2.56 2.69 5hbiA1 MET 74 HE3 -0.10 -0.01 -0.14 -0.04 2.10 1.81 5hbiA1 TYR 75 H 0.12 0.45 -0.17 -0.55 8.29 8.14 5hbiA1 TYR 75 HA 0.06 0.02 0.63 -0.75 4.56 4.52 5hbiA1 TYR 75 HB2 -0.00 0.13 0.11 -0.04 3.06 3.26 5hbiA1 TYR 75 HB3 0.02 -0.04 0.01 -0.04 2.98 2.92 5hbiA1 TYR 75 HD2 0.04 0.08 -0.06 -0.04 7.15 7.16 5hbiA1 TYR 75 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.79 5hbiA1 ALA 76 H -0.13 0.47 -0.21 -0.55 8.40 7.97 5hbiA1 ALA 76 HA -0.29 0.02 0.54 -0.75 4.34 3.86 5hbiA1 ALA 76 HB3 -0.84 0.05 0.12 -0.04 1.41 0.71 5hbiA1 LEU 77 H -0.32 0.46 -0.09 -0.55 8.37 7.87 5hbiA1 LEU 77 HA -0.46 0.00 0.43 -0.75 4.35 3.57 5hbiA1 LEU 77 HB2 -0.31 0.15 0.15 -0.04 1.64 1.59 5hbiA1 LEU 77 HB3 -0.42 -0.05 0.00 -0.04 1.64 1.13 5hbiA1 LEU 77 HG -0.13 0.17 0.02 -0.04 1.64 1.66 5hbiA1 LEU 77 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 5hbiA1 LEU 77 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 5hbiA1 GLN 78 H -0.29 0.59 -0.10 -0.55 8.47 8.12 5hbiA1 GLN 78 HA -0.51 -0.01 0.38 -0.75 4.36 3.46 5hbiA1 GLN 78 HB2 0.20 0.07 0.14 -0.04 2.15 2.52 5hbiA1 GLN 78 HB3 0.04 0.13 0.19 -0.04 2.02 2.33 5hbiA1 GLN 78 HG2 0.19 -0.02 -0.01 -0.04 2.40 2.52 5hbiA1 GLN 78 HG3 0.12 -0.02 -0.19 -0.04 2.39 2.26 5hbiA1 GLN 78 HE21 0.42 0.01 -0.02 -0.04 6.97 7.33 5hbiA1 GLN 78 HE22 0.10 -0.07 0.05 -0.04 7.69 7.73 5hbiA1 ASN 79 H -0.15 0.55 -0.32 -0.55 8.53 8.07 5hbiA1 ASN 79 HA 0.02 -0.03 0.39 -0.75 4.76 4.39 5hbiA1 ASN 79 HB2 0.04 0.10 0.16 -0.04 2.88 3.14 5hbiA1 ASN 79 HB3 -0.13 0.20 0.20 -0.04 2.79 3.02 5hbiA1 ASN 79 HD21 0.10 -0.04 -0.01 -0.04 7.03 7.03 5hbiA1 ASN 79 HD22 0.21 0.02 0.01 -0.04 7.74 7.94 5hbiA1 PHE 80 H -0.32 0.54 -0.10 -0.55 8.34 7.91 5hbiA1 PHE 80 HA -0.06 -0.02 0.30 -0.75 4.62 4.09 5hbiA1 PHE 80 HB2 -0.20 0.12 0.11 -0.04 3.15 3.14 5hbiA1 PHE 80 HB3 -0.14 -0.06 -0.04 -0.04 3.06 2.78 5hbiA1 PHE 80 HD2 0.00 -0.05 -0.08 -0.04 7.28 7.11 5hbiA1 PHE 80 HE2 0.19 -0.02 -0.18 -0.04 7.38 7.33 5hbiA1 PHE 80 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.28 5hbiA1 ILE 81 H -0.24 0.55 -0.22 -0.55 8.25 7.80 5hbiA1 ILE 81 HA -0.18 -0.02 0.35 -0.75 4.18 3.58 5hbiA1 ILE 81 HB -0.42 0.16 0.14 -0.04 1.89 1.73 5hbiA1 ILE 81 HG12 -0.67 0.24 0.01 -0.04 1.49 1.02 5hbiA1 ILE 81 HG13 -1.22 -0.05 -0.07 -0.04 1.21 -0.17 5hbiA1 ILE 81 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.73 5hbiA1 ILE 81 HD13 -0.45 -0.03 -0.12 -0.04 0.88 0.24 5hbiA1 ASP 82 H -0.06 0.59 -0.12 -0.55 8.40 8.26 5hbiA1 ASP 82 HA 0.01 -0.01 0.29 -0.75 4.63 4.16 5hbiA1 ASP 82 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 5hbiA1 ASP 82 HB3 0.03 -0.09 0.06 -0.04 2.70 2.66 5hbiA1 GLN 83 H 0.02 0.43 -0.42 -0.55 8.47 7.95 5hbiA1 GLN 83 HA 0.01 0.07 0.70 -0.75 4.36 4.39 5hbiA1 GLN 83 HB2 0.04 0.11 0.02 -0.04 2.15 2.28 5hbiA1 GLN 83 HB3 0.02 -0.17 0.03 -0.04 2.02 1.86 5hbiA1 GLN 83 HG2 0.10 0.25 -0.12 -0.04 2.40 2.59 5hbiA1 GLN 83 HG3 0.07 -0.04 -0.23 -0.04 2.39 2.14 5hbiA1 GLN 83 HE21 0.04 -0.04 -0.11 -0.04 6.97 6.82 5hbiA1 GLN 83 HE22 0.05 0.15 -0.02 -0.04 7.69 7.83 5hbiA1 LEU 84 H -0.03 0.54 -0.27 -0.55 8.37 8.06 5hbiA1 LEU 84 HA -0.06 0.02 0.23 -0.75 4.35 3.79 5hbiA1 LEU 84 HB2 -0.05 0.05 0.10 -0.04 1.64 1.70 5hbiA1 LEU 84 HB3 -0.06 -0.06 0.01 -0.04 1.64 1.48 5hbiA1 LEU 84 HG -0.10 0.21 0.18 -0.04 1.64 1.89 5hbiA1 LEU 84 HD13 -0.13 -0.04 0.04 -0.04 0.93 0.76 5hbiA1 LEU 84 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.64 5hbiA1 ASP 85 H -0.01 0.17 -0.26 -0.55 8.40 7.76 5hbiA1 ASP 85 HA -0.01 0.05 0.46 -0.75 4.63 4.37 5hbiA1 ASP 85 HB2 0.00 0.01 0.02 -0.04 2.71 2.70 5hbiA1 ASP 85 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.64 5hbiA1 ASN 86 H -0.01 0.34 -0.28 -0.55 8.53 8.03 5hbiA1 ASN 86 HA -0.00 0.27 1.06 -0.75 4.76 5.34 5hbiA1 ASN 86 HB2 0.00 0.05 -0.06 -0.04 2.88 2.83 5hbiA1 ASN 86 HB3 0.00 -0.01 0.20 -0.04 2.79 2.94 5hbiA1 ASN 86 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 5hbiA1 ASN 86 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 5hbiA1 PRO 87 HA -0.03 0.08 0.33 -0.51 4.44 4.31 5hbiA1 PRO 87 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 5hbiA1 PRO 87 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 5hbiA1 PRO 87 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 5hbiA1 PRO 87 HG3 -0.02 0.17 0.02 -0.04 2.03 2.17 5hbiA1 PRO 87 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 5hbiA1 PRO 87 HD3 -0.01 0.46 0.04 -0.04 3.65 4.10 5hbiA1 ASP 88 H 0.02 0.14 -0.24 -0.55 8.40 7.78 5hbiA1 ASP 88 HA 0.09 0.08 0.41 -0.75 4.63 4.45 5hbiA1 ASP 88 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 5hbiA1 ASP 88 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 5hbiA1 ASP 89 H 0.01 0.28 -0.12 -0.55 8.40 8.03 5hbiA1 ASP 89 HA 0.01 0.07 0.53 -0.75 4.63 4.49 5hbiA1 ASP 89 HB2 0.01 0.16 0.16 -0.04 2.71 3.00 5hbiA1 ASP 89 HB3 0.02 0.00 0.01 -0.04 2.70 2.69 5hbiA1 LEU 90 H -0.02 0.53 -0.00 -0.55 8.37 8.34 5hbiA1 LEU 90 HA 0.01 0.02 0.39 -0.75 4.35 4.02 5hbiA1 LEU 90 HB2 -0.04 0.22 -0.08 -0.04 1.64 1.70 5hbiA1 LEU 90 HB3 -0.07 0.01 0.08 -0.04 1.64 1.61 5hbiA1 LEU 90 HG -0.18 -0.05 -0.20 -0.04 1.64 1.17 5hbiA1 LEU 90 HD13 -0.12 0.01 -0.03 -0.04 0.93 0.75 5hbiA1 LEU 90 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 5hbiA1 VAL 91 H -0.09 0.57 -0.21 -0.55 8.24 7.96 5hbiA1 VAL 91 HA -0.20 0.00 0.30 -0.75 4.13 3.48 5hbiA1 VAL 91 HB -0.15 0.11 0.13 -0.04 2.12 2.17 5hbiA1 VAL 91 HG13 -0.48 -0.03 -0.09 -0.04 0.97 0.33 5hbiA1 VAL 91 HG23 -0.45 0.02 -0.03 -0.04 0.95 0.45 5hbiA1 CYS 92 H -0.03 0.39 -0.19 -0.55 8.50 8.12 5hbiA1 CYS 92 HA -0.04 0.01 0.33 -0.75 4.58 4.12 5hbiA1 CYS 92 HB2 -0.02 -0.04 0.10 -0.04 2.97 2.97 5hbiA1 CYS 92 HB3 -0.00 0.04 0.14 -0.04 2.97 3.10 5hbiA1 VAL 93 H 0.01 0.54 -0.16 -0.55 8.24 8.08 5hbiA1 VAL 93 HA -0.06 0.04 0.59 -0.75 4.13 3.94 5hbiA1 VAL 93 HB 0.19 -0.06 0.03 -0.04 2.12 2.24 5hbiA1 VAL 93 HG13 0.04 0.03 -0.00 -0.04 0.97 1.00 5hbiA1 VAL 93 HG23 0.26 0.05 -0.01 -0.04 0.95 1.21 5hbiA1 VAL 94 H -0.00 0.63 -0.06 -0.55 8.24 8.26 5hbiA1 VAL 94 HA 0.13 -0.02 0.37 -0.75 4.13 3.86 5hbiA1 VAL 94 HB -0.16 0.11 0.16 -0.04 2.12 2.19 5hbiA1 VAL 94 HG13 -0.19 -0.02 -0.23 -0.04 0.97 0.48 5hbiA1 VAL 94 HG23 -0.50 -0.00 -0.06 -0.04 0.95 0.35 5hbiA1 GLU 95 H -0.06 0.70 -0.04 -0.55 8.60 8.66 5hbiA1 GLU 95 HA -0.04 0.02 0.41 -0.75 4.29 3.92 5hbiA1 GLU 95 HB2 -0.05 0.11 0.14 -0.04 2.09 2.24 5hbiA1 GLU 95 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 5hbiA1 GLU 95 HG2 -0.07 0.01 0.08 -0.04 2.34 2.32 5hbiA1 GLU 95 HG3 -0.11 0.05 0.08 -0.04 2.34 2.32 5hbiA1 LYS 96 H -0.06 0.38 -0.36 -0.55 8.42 7.82 5hbiA1 LYS 96 HA -0.07 0.01 0.46 -0.75 4.32 3.97 5hbiA1 LYS 96 HB2 -0.14 0.10 0.17 -0.04 1.87 1.97 5hbiA1 LYS 96 HB3 -0.37 0.09 0.19 -0.04 1.79 1.66 5hbiA1 LYS 96 HG2 -0.12 -0.04 0.06 -0.04 1.46 1.32 5hbiA1 LYS 96 HG3 -0.17 -0.02 0.02 -0.04 1.46 1.26 5hbiA1 LYS 96 HD2 -0.61 0.02 -0.07 -0.04 1.69 0.99 5hbiA1 LYS 96 HD3 -0.27 -0.03 -0.28 -0.04 1.68 1.05 5hbiA1 LYS 96 HE2 -0.13 -0.00 -0.02 -0.04 2.99 2.79 5hbiA1 LYS 96 HE3 -0.13 -0.01 -0.04 -0.04 2.99 2.77 5hbiA1 PHE 97 H -0.03 0.57 0.02 -0.55 8.34 8.35 5hbiA1 PHE 97 HA 0.14 -0.01 0.43 -0.75 4.62 4.43 5hbiA1 PHE 97 HB2 0.24 0.12 0.14 -0.04 3.15 3.61 5hbiA1 PHE 97 HB3 0.29 -0.05 0.01 -0.04 3.06 3.27 5hbiA1 PHE 97 HD2 0.27 0.01 -0.02 -0.04 7.28 7.50 5hbiA1 PHE 97 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 5hbiA1 PHE 97 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 5hbiA1 ALA 98 H 0.12 0.61 -0.22 -0.55 8.40 8.38 5hbiA1 ALA 98 HA 0.04 -0.02 0.34 -0.75 4.34 3.95 5hbiA1 ALA 98 HB3 -0.04 0.06 0.02 -0.04 1.41 1.41 5hbiA1 VAL 99 H 0.04 0.55 -0.13 -0.55 8.24 8.15 5hbiA1 VAL 99 HA 0.02 -0.04 0.40 -0.75 4.13 3.76 5hbiA1 VAL 99 HB 0.01 0.24 0.24 -0.04 2.12 2.56 5hbiA1 VAL 99 HG13 0.00 -0.03 -0.04 -0.04 0.97 0.86 5hbiA1 VAL 99 HG23 -0.00 0.04 0.11 -0.04 0.95 1.06 5hbiA1 ASN 100 H 0.11 0.39 -0.22 -0.55 8.53 8.26 5hbiA1 ASN 100 HA -0.01 -0.01 0.36 -0.75 4.76 4.35 5hbiA1 ASN 100 HB2 0.15 0.21 0.12 -0.04 2.88 3.33 5hbiA1 ASN 100 HB3 -0.07 -0.06 0.03 -0.04 2.79 2.65 5hbiA1 ASN 100 HD21 0.04 -0.03 -0.01 -0.04 7.03 7.00 5hbiA1 ASN 100 HD22 0.02 -0.02 0.03 -0.04 7.74 7.74 5hbiA1 HIS 101 H 0.20 0.48 -0.31 -0.55 8.41 8.24 5hbiA1 HIS 101 HA 0.03 0.09 0.75 -0.75 4.63 4.74 5hbiA1 HIS 101 HB2 0.03 0.14 0.14 -0.04 3.26 3.54 5hbiA1 HIS 101 HB3 0.09 -0.07 0.01 -0.04 3.20 3.19 5hbiA1 HIS 101 HD2 0.15 -0.04 -0.04 -0.04 6.97 7.00 5hbiA1 HIS 101 HE1 0.22 -0.05 -0.06 -0.04 7.75 7.82 5hbiA1 ILE 102 H 0.08 0.67 0.15 -0.55 8.25 8.59 5hbiA1 ILE 102 HA 0.02 0.01 0.43 -0.75 4.18 3.90 5hbiA1 ILE 102 HB 0.02 0.08 0.19 -0.04 1.89 2.14 5hbiA1 ILE 102 HG12 0.00 -0.11 0.07 -0.04 1.49 1.41 5hbiA1 ILE 102 HG13 0.02 0.15 0.04 -0.04 1.21 1.38 5hbiA1 ILE 102 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 5hbiA1 ILE 102 HD13 -0.01 0.04 -0.00 -0.04 0.88 0.87 5hbiA1 THR 103 H 0.00 0.58 -0.12 -0.55 8.28 8.20 5hbiA1 THR 103 HA 0.00 0.03 0.42 -0.75 4.39 4.09 5hbiA1 THR 103 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 5hbiA1 THR 103 HG23 0.00 0.01 0.05 -0.04 1.22 1.25 5hbiA1 ARG 104 H -0.04 0.24 -0.60 -0.55 8.46 7.51 5hbiA1 ARG 104 HA -0.02 0.10 0.76 -0.75 4.34 4.42 5hbiA1 ARG 104 HB2 -0.12 0.11 0.18 -0.04 1.90 2.03 5hbiA1 ARG 104 HB3 -0.16 -0.08 0.15 -0.04 1.80 1.67 5hbiA1 ARG 104 HG2 -0.17 -0.05 0.07 -0.04 1.67 1.48 5hbiA1 ARG 104 HG3 -0.08 -0.03 0.10 -0.04 1.67 1.62 5hbiA1 ARG 104 HD2 -0.05 -0.04 -0.22 -0.04 3.22 2.88 5hbiA1 ARG 104 HD3 -0.10 0.41 0.09 -0.04 3.22 3.58 5hbiA1 LYS 105 H -0.00 0.43 -0.45 -0.55 8.42 7.84 5hbiA1 LYS 105 HA 0.01 0.06 0.29 -0.75 4.32 3.93 5hbiA1 LYS 105 HB2 0.09 0.13 -0.27 -0.04 1.87 1.78 5hbiA1 LYS 105 HB3 0.07 -0.11 0.16 -0.04 1.79 1.88 5hbiA1 LYS 105 HG2 0.02 0.16 -0.00 -0.04 1.46 1.60 5hbiA1 LYS 105 HG3 0.04 0.02 -0.16 -0.04 1.46 1.32 5hbiA1 LYS 105 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 5hbiA1 LYS 105 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.64 5hbiA1 LYS 105 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 5hbiA1 LYS 105 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 5hbiA1 ILE 106 H -0.02 0.56 -0.12 -0.55 8.25 8.12 5hbiA1 ILE 106 HA -0.15 0.04 0.68 -0.75 4.18 3.99 5hbiA1 ILE 106 HB 0.14 -0.05 0.02 -0.04 1.89 1.96 5hbiA1 ILE 106 HG12 -0.14 0.12 -0.15 -0.04 1.49 1.28 5hbiA1 ILE 106 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.11 5hbiA1 ILE 106 HG23 0.09 0.01 -0.13 -0.04 0.93 0.85 5hbiA1 ILE 106 HD13 -0.87 0.01 -0.12 -0.04 0.88 -0.14 5hbiA1 SER 107 H 0.03 0.11 0.15 -0.55 8.46 8.21 5hbiA1 SER 107 HA 0.02 0.20 0.61 -0.75 4.49 4.57 5hbiA1 SER 107 HB2 0.04 -0.07 0.14 -0.04 3.95 4.02 5hbiA1 SER 107 HB3 0.04 0.17 0.08 -0.04 3.93 4.18 5hbiA1 ALA 108 H 0.02 0.21 0.17 -0.55 8.40 8.25 5hbiA1 ALA 108 HA 0.02 0.13 0.40 -0.75 4.34 4.13 5hbiA1 ALA 108 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 5hbiA1 ALA 109 H 0.05 0.09 -0.09 -0.55 8.40 7.90 5hbiA1 ALA 109 HA 0.06 0.11 0.34 -0.75 4.34 4.09 5hbiA1 ALA 109 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 5hbiA1 GLU 110 H 0.08 0.03 -0.29 -0.55 8.60 7.88 5hbiA1 GLU 110 HA 0.09 0.10 0.44 -0.75 4.29 4.16 5hbiA1 GLU 110 HB2 0.07 -0.10 0.13 -0.04 2.09 2.15 5hbiA1 GLU 110 HB3 0.08 0.07 0.01 -0.04 1.99 2.11 5hbiA1 GLU 110 HG2 0.11 0.01 -0.03 -0.04 2.34 2.38 5hbiA1 GLU 110 HG3 0.11 -0.05 0.03 -0.04 2.34 2.38 5hbiA1 PHE 111 H 0.20 0.58 -0.19 -0.55 8.34 8.38 5hbiA1 PHE 111 HA -0.01 0.04 0.40 -0.75 4.62 4.30 5hbiA1 PHE 111 HB2 -0.04 0.12 -0.02 -0.04 3.15 3.17 5hbiA1 PHE 111 HB3 -0.03 0.08 0.04 -0.04 3.06 3.10 5hbiA1 PHE 111 HD2 -0.13 0.01 -0.16 -0.04 7.28 6.96 5hbiA1 PHE 111 HE2 -0.57 0.00 -0.06 -0.04 7.38 6.71 5hbiA1 PHE 111 HZ -0.11 -0.00 -0.07 -0.04 7.32 7.10 5hbiA1 GLY 112 H 0.15 0.47 -0.33 -0.55 8.43 8.17 5hbiA1 GLY 112 HA2 0.11 -0.02 0.30 -0.51 4.01 3.89 5hbiA1 GLY 112 HA3 0.08 0.08 0.28 -0.51 4.01 3.94 5hbiA1 LYS 113 H 0.03 0.44 -0.61 -0.55 8.42 7.73 5hbiA1 LYS 113 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 5hbiA1 LYS 113 HB2 0.03 0.25 0.12 -0.04 1.87 2.22 5hbiA1 LYS 113 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 5hbiA1 LYS 113 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 5hbiA1 LYS 113 HG3 0.05 0.10 0.08 -0.04 1.46 1.65 5hbiA1 LYS 113 HD2 0.10 0.04 0.07 -0.04 1.69 1.86 5hbiA1 LYS 113 HD3 0.08 -0.03 0.03 -0.04 1.68 1.72 5hbiA1 LYS 113 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 5hbiA1 LYS 113 HE3 0.07 -0.01 -0.08 -0.04 2.99 2.93 5hbiA1 ILE 114 H -0.12 0.57 -0.32 -0.55 8.25 7.83 5hbiA1 ILE 114 HA -0.11 0.04 0.47 -0.75 4.18 3.83 5hbiA1 ILE 114 HB -0.32 0.08 0.10 -0.04 1.89 1.72 5hbiA1 ILE 114 HG12 -0.19 0.01 -0.02 -0.04 1.49 1.25 5hbiA1 ILE 114 HG13 -0.13 -0.11 0.05 -0.04 1.21 0.98 5hbiA1 ILE 114 HG23 -0.16 0.02 -0.09 -0.04 0.93 0.66 5hbiA1 ILE 114 HD13 -0.16 0.00 -0.02 -0.04 0.88 0.66 5hbiA1 ASN 115 H -0.01 0.56 -0.30 -0.55 8.53 8.24 5hbiA1 ASN 115 HA 0.02 -0.02 0.25 -0.75 4.76 4.25 5hbiA1 ASN 115 HB2 0.03 0.18 0.13 -0.04 2.88 3.18 5hbiA1 ASN 115 HB3 0.04 -0.06 -0.00 -0.04 2.79 2.72 5hbiA1 ASN 115 HD21 0.08 -0.02 0.03 -0.04 7.03 7.08 5hbiA1 ASN 115 HD22 0.05 0.09 0.09 -0.04 7.74 7.94 5hbiA1 GLY 116 H -0.01 0.30 -0.28 -0.55 8.43 7.90 5hbiA1 GLY 116 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.89 5hbiA1 GLY 116 HA3 -0.01 0.10 0.27 -0.51 4.01 3.86 5hbiA1 PRO 117 HA -0.07 -0.00 0.43 -0.51 4.44 4.29 5hbiA1 PRO 117 HB2 -0.12 0.09 0.14 -0.04 2.28 2.34 5hbiA1 PRO 117 HB3 -0.13 0.10 0.14 -0.04 2.02 2.09 5hbiA1 PRO 117 HG2 -0.12 0.03 0.04 -0.04 2.03 1.94 5hbiA1 PRO 117 HG3 -0.09 -0.01 -0.23 -0.04 2.03 1.66 5hbiA1 PRO 117 HD2 -0.06 0.21 0.04 -0.04 3.68 3.82 5hbiA1 PRO 117 HD3 -0.04 0.08 0.08 -0.04 3.65 3.72 5hbiA1 ILE 118 H -0.08 0.63 -0.18 -0.55 8.25 8.07 5hbiA1 ILE 118 HA -0.19 -0.02 0.31 -0.75 4.18 3.53 5hbiA1 ILE 118 HB -0.05 0.09 0.07 -0.04 1.89 1.97 5hbiA1 ILE 118 HG12 -0.23 -0.05 -0.03 -0.04 1.49 1.14 5hbiA1 ILE 118 HG13 -0.11 0.16 0.01 -0.04 1.21 1.22 5hbiA1 ILE 118 HG23 -0.32 -0.02 -0.12 -0.04 0.93 0.43 5hbiA1 ILE 118 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.72 5hbiA1 LYS 119 H -0.03 0.64 -0.12 -0.55 8.42 8.36 5hbiA1 LYS 119 HA 0.02 -0.07 0.34 -0.75 4.32 3.85 5hbiA1 LYS 119 HB2 0.02 0.17 0.19 -0.04 1.87 2.21 5hbiA1 LYS 119 HB3 0.00 0.14 0.18 -0.04 1.79 2.06 5hbiA1 LYS 119 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.36 5hbiA1 LYS 119 HG3 0.05 -0.11 0.04 -0.04 1.46 1.39 5hbiA1 LYS 119 HD2 0.03 0.06 -0.02 -0.04 1.69 1.72 5hbiA1 LYS 119 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 5hbiA1 LYS 119 HE2 0.03 0.02 -0.02 -0.04 2.99 2.97 5hbiA1 LYS 119 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.91 5hbiA1 LYS 120 H -0.04 0.51 -0.22 -0.55 8.42 8.11 5hbiA1 LYS 120 HA -0.01 -0.02 0.33 -0.75 4.32 3.85 5hbiA1 LYS 120 HB2 -0.05 0.14 0.15 -0.04 1.87 2.07 5hbiA1 LYS 120 HB3 -0.03 -0.06 -0.00 -0.04 1.79 1.66 5hbiA1 LYS 120 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.32 5hbiA1 LYS 120 HG3 -0.02 0.20 0.02 -0.04 1.46 1.62 5hbiA1 LYS 120 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.53 5hbiA1 LYS 120 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 5hbiA1 LYS 120 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 5hbiA1 LYS 120 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 5hbiA1 VAL 121 H -0.09 0.61 0.01 -0.55 8.24 8.22 5hbiA1 VAL 121 HA -0.07 0.02 0.36 -0.75 4.13 3.69 5hbiA1 VAL 121 HB -0.12 -0.05 0.05 -0.04 2.12 1.96 5hbiA1 VAL 121 HG13 -0.10 0.04 -0.05 -0.04 0.97 0.82 5hbiA1 VAL 121 HG23 -0.19 0.03 0.03 -0.04 0.95 0.77 5hbiA1 LEU 122 H -0.10 0.64 -0.13 -0.55 8.37 8.24 5hbiA1 LEU 122 HA -0.05 -0.02 0.32 -0.75 4.35 3.84 5hbiA1 LEU 122 HB2 0.01 0.15 0.17 -0.04 1.64 1.93 5hbiA1 LEU 122 HB3 0.11 0.02 0.04 -0.04 1.64 1.77 5hbiA1 LEU 122 HG -0.28 0.11 0.01 -0.04 1.64 1.44 5hbiA1 LEU 122 HD13 -0.01 -0.05 -0.26 -0.04 0.93 0.56 5hbiA1 LEU 122 HD23 -0.32 -0.03 -0.05 -0.04 0.89 0.45 5hbiA1 ALA 123 H 0.02 0.64 -0.02 -0.55 8.40 8.49 5hbiA1 ALA 123 HA 0.05 -0.05 0.31 -0.75 4.34 3.90 5hbiA1 ALA 123 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 5hbiA1 SER 124 H -0.01 0.55 -0.20 -0.55 8.46 8.26 5hbiA1 SER 124 HA -0.01 0.01 0.44 -0.75 4.49 4.18 5hbiA1 SER 124 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 5hbiA1 SER 124 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 5hbiA1 LYS 125 H 0.04 0.43 -0.50 -0.55 8.42 7.83 5hbiA1 LYS 125 HA 0.01 0.12 0.80 -0.75 4.32 4.50 5hbiA1 LYS 125 HB2 0.20 0.07 0.09 -0.04 1.87 2.19 5hbiA1 LYS 125 HB3 0.15 -0.08 0.14 -0.04 1.79 1.96 5hbiA1 LYS 125 HG2 -0.02 0.25 -0.04 -0.04 1.46 1.60 5hbiA1 LYS 125 HG3 -0.05 -0.10 -0.06 -0.04 1.46 1.22 5hbiA1 LYS 125 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 5hbiA1 LYS 125 HD3 -0.02 0.12 -0.15 -0.04 1.68 1.60 5hbiA1 LYS 125 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.82 5hbiA1 LYS 125 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 5hbiA1 ASN 126 H 0.00 0.47 -0.26 -0.55 8.53 8.20 5hbiA1 ASN 126 HA -0.05 0.02 0.29 -0.75 4.76 4.26 5hbiA1 ASN 126 HB2 -0.09 -0.01 -0.30 -0.04 2.88 2.45 5hbiA1 ASN 126 HB3 -0.24 0.11 0.16 -0.04 2.79 2.79 5hbiA1 ASN 126 HD21 -0.07 -0.05 0.02 -0.04 7.03 6.89 5hbiA1 ASN 126 HD22 -0.09 0.03 -0.01 -0.04 7.74 7.63 5hbiA1 PHE 127 H 0.13 0.61 -0.18 -0.55 8.34 8.35 5hbiA1 PHE 127 HA -0.10 0.08 0.83 -0.75 4.62 4.67 5hbiA1 PHE 127 HB2 -0.10 0.05 0.09 -0.04 3.15 3.14 5hbiA1 PHE 127 HB3 -0.16 -0.11 0.03 -0.04 3.06 2.78 5hbiA1 PHE 127 HD2 -1.16 -0.03 -0.08 -0.04 7.28 5.97 5hbiA1 PHE 127 HE2 -0.29 -0.02 -0.04 -0.04 7.38 6.99 5hbiA1 PHE 127 HZ -0.13 0.02 0.00 -0.04 7.32 7.17 5hbiA1 GLY 128 H 0.25 0.14 -0.02 -0.55 8.43 8.26 5hbiA1 GLY 128 HA2 0.12 0.21 0.42 -0.51 4.01 4.24 5hbiA1 GLY 128 HA3 0.13 0.00 0.33 -0.51 4.01 3.96 5hbiA1 ASP 129 H 0.09 0.20 0.14 -0.55 8.40 8.29 5hbiA1 ASP 129 HA 0.09 0.09 0.25 -0.75 4.63 4.31 5hbiA1 ASP 129 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 5hbiA1 ASP 129 HB3 0.04 0.05 -0.02 -0.04 2.70 2.74 5hbiA1 LYS 130 H 0.06 0.09 -0.18 -0.55 8.42 7.83 5hbiA1 LYS 130 HA -0.04 0.08 0.44 -0.75 4.32 4.05 5hbiA1 LYS 130 HB2 -0.05 -0.00 0.08 -0.04 1.87 1.86 5hbiA1 LYS 130 HB3 -0.29 -0.00 0.02 -0.04 1.79 1.48 5hbiA1 LYS 130 HG2 -0.32 0.01 -0.10 -0.04 1.46 1.01 5hbiA1 LYS 130 HG3 -0.12 0.01 0.03 -0.04 1.46 1.34 5hbiA1 LYS 130 HD2 -0.12 0.02 -0.02 -0.04 1.69 1.53 5hbiA1 LYS 130 HD3 -0.08 -0.00 0.00 -0.04 1.68 1.55 5hbiA1 LYS 130 HE2 -0.40 -0.03 -0.03 -0.04 2.99 2.49 5hbiA1 LYS 130 HE3 -0.58 0.00 -0.06 -0.04 2.99 2.32 5hbiA1 TYR 131 H 0.24 0.27 -0.24 -0.55 8.29 8.01 5hbiA1 TYR 131 HA 0.20 0.04 0.35 -0.75 4.56 4.40 5hbiA1 TYR 131 HB2 0.26 0.16 -0.04 -0.04 3.06 3.40 5hbiA1 TYR 131 HB3 0.28 0.03 -0.02 -0.04 2.98 3.22 5hbiA1 TYR 131 HD2 0.23 0.02 0.01 -0.04 7.15 7.36 5hbiA1 TYR 131 HE2 0.17 0.01 0.04 -0.04 6.85 7.03 5hbiA1 ALA 132 H 0.24 0.42 -0.14 -0.55 8.40 8.37 5hbiA1 ALA 132 HA 0.21 0.03 0.29 -0.75 4.34 4.12 5hbiA1 ALA 132 HB3 0.10 0.03 0.05 -0.04 1.41 1.56 5hbiA1 ASN 133 H 0.10 0.59 -0.29 -0.55 8.53 8.39 5hbiA1 ASN 133 HA 0.07 0.02 0.40 -0.75 4.76 4.50 5hbiA1 ASN 133 HB2 0.02 0.11 0.13 -0.04 2.88 3.10 5hbiA1 ASN 133 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 5hbiA1 ASN 133 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.95 5hbiA1 ASN 133 HD22 0.06 -0.04 -0.19 -0.04 7.74 7.53 5hbiA1 ALA 134 H 0.07 0.43 -0.11 -0.55 8.40 8.25 5hbiA1 ALA 134 HA -0.04 0.00 0.44 -0.75 4.34 3.99 5hbiA1 ALA 134 HB3 -0.04 0.04 0.11 -0.04 1.41 1.49 5hbiA1 TRP 135 H 0.35 0.60 -0.12 -0.55 7.97 8.26 5hbiA1 TRP 135 HA 0.02 -0.01 0.38 -0.75 4.62 4.26 5hbiA1 TRP 135 HB2 0.05 0.13 0.09 -0.04 3.23 3.46 5hbiA1 TRP 135 HB3 0.03 -0.04 -0.02 -0.04 3.23 3.16 5hbiA1 TRP 135 HD1 0.11 0.22 -0.07 -0.04 7.22 7.44 5hbiA1 TRP 135 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.18 5hbiA1 TRP 135 HE3 0.03 -0.04 -0.02 -0.04 7.59 7.51 5hbiA1 TRP 135 HZ2 0.29 0.01 -0.05 -0.04 7.44 7.66 5hbiA1 TRP 135 HZ3 -0.08 -0.01 -0.05 -0.04 7.13 6.95 5hbiA1 TRP 135 HH2 -0.23 0.01 -0.08 -0.04 7.19 6.85 5hbiA1 ALA 136 H 0.17 0.48 -0.24 -0.55 8.40 8.27 5hbiA1 ALA 136 HA 0.12 -0.03 0.33 -0.75 4.34 4.00 5hbiA1 ALA 136 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 5hbiA1 LYS 137 H 0.02 0.48 -0.26 -0.55 8.42 8.11 5hbiA1 LYS 137 HA -0.01 -0.00 0.37 -0.75 4.32 3.92 5hbiA1 LYS 137 HB2 -0.06 0.19 0.17 -0.04 1.87 2.13 5hbiA1 LYS 137 HB3 -0.06 -0.01 -0.05 -0.04 1.79 1.63 5hbiA1 LYS 137 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 5hbiA1 LYS 137 HG3 -0.01 0.11 0.06 -0.04 1.46 1.58 5hbiA1 LYS 137 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 5hbiA1 LYS 137 HD3 -0.04 0.09 0.01 -0.04 1.68 1.70 5hbiA1 LYS 137 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 5hbiA1 LYS 137 HE3 -0.02 -0.06 0.02 -0.04 2.99 2.88 5hbiA1 LEU 138 H -0.07 0.37 -0.16 -0.55 8.37 7.96 5hbiA1 LEU 138 HA -0.15 0.05 0.41 -0.75 4.35 3.91 5hbiA1 LEU 138 HB2 -0.29 0.00 0.05 -0.04 1.64 1.36 5hbiA1 LEU 138 HB3 -0.09 0.09 0.14 -0.04 1.64 1.74 5hbiA1 LEU 138 HG -0.07 -0.02 -0.19 -0.04 1.64 1.32 5hbiA1 LEU 138 HD13 -0.27 -0.01 -0.03 -0.04 0.93 0.58 5hbiA1 LEU 138 HD23 -0.30 -0.01 -0.08 -0.04 0.89 0.46 5hbiA1 VAL 139 H 0.10 0.68 -0.04 -0.55 8.24 8.43 5hbiA1 VAL 139 HA 0.17 -0.03 0.34 -0.75 4.13 3.86 5hbiA1 VAL 139 HB 0.12 0.15 0.12 -0.04 2.12 2.48 5hbiA1 VAL 139 HG13 0.24 -0.03 -0.13 -0.04 0.97 1.02 5hbiA1 VAL 139 HG23 0.21 0.02 -0.04 -0.04 0.95 1.10 5hbiA1 ALA 140 H 0.01 0.54 -0.35 -0.55 8.40 8.06 5hbiA1 ALA 140 HA -0.00 -0.07 0.28 -0.75 4.34 3.80 5hbiA1 ALA 140 HB3 -0.02 0.07 0.08 -0.04 1.41 1.50 5hbiA1 VAL 141 H -0.10 0.50 -0.37 -0.55 8.24 7.72 5hbiA1 VAL 141 HA -0.13 -0.02 0.40 -0.75 4.13 3.62 5hbiA1 VAL 141 HB -0.25 0.13 0.10 -0.04 2.12 2.06 5hbiA1 VAL 141 HG13 -0.22 -0.02 -0.07 -0.04 0.97 0.62 5hbiA1 VAL 141 HG23 -0.14 0.04 -0.13 -0.04 0.95 0.68 5hbiA1 VAL 142 H -0.17 0.37 -0.13 -0.55 8.24 7.75 5hbiA1 VAL 142 HA -0.25 0.01 0.27 -0.75 4.13 3.41 5hbiA1 VAL 142 HB -0.39 0.09 0.08 -0.04 2.12 1.85 5hbiA1 VAL 142 HG13 -0.60 -0.01 -0.11 -0.04 0.97 0.21 5hbiA1 VAL 142 HG23 -0.14 0.01 -0.01 -0.04 0.95 0.78 5hbiA1 GLN 143 H -0.14 0.54 -0.12 -0.55 8.47 8.20 5hbiA1 GLN 143 HA -0.21 -0.05 0.30 -0.75 4.36 3.65 5hbiA1 GLN 143 HB2 -0.03 0.12 0.11 -0.04 2.15 2.30 5hbiA1 GLN 143 HB3 -0.02 -0.09 -0.01 -0.04 2.02 1.86 5hbiA1 GLN 143 HG2 0.09 -0.02 0.03 -0.04 2.40 2.45 5hbiA1 GLN 143 HG3 0.10 0.13 -0.09 -0.04 2.39 2.49 5hbiA1 GLN 143 HE21 0.07 -0.04 -0.03 -0.04 6.97 6.93 5hbiA1 GLN 143 HE22 0.11 0.35 0.04 -0.04 7.69 8.15 5hbiA1 ALA 144 H -0.10 0.61 -0.26 -0.55 8.40 8.10 5hbiA1 ALA 144 HA -0.06 -0.00 0.31 -0.75 4.34 3.84 5hbiA1 ALA 144 HB3 -0.08 0.01 -0.08 -0.04 1.41 1.23 5hbiA1 ALA 145 H -0.15 0.49 -0.54 -0.55 8.40 7.65 5hbiA1 ALA 145 HA -0.08 0.05 0.71 -0.75 4.34 4.26 5hbiA1 ALA 145 HB3 -0.12 -0.01 0.05 -0.04 1.41 1.30 5hbiA1 LEU 146 H -0.10 0.46 -0.28 -0.55 8.37 7.90 5hbiA1 LEU 146 HA -0.05 0.17 0.52 -0.75 4.35 4.23 5hbiA1 LEU 146 HB2 -0.10 0.10 0.11 -0.04 1.64 1.72 5hbiA1 LEU 146 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 5hbiA1 LEU 146 HG -0.29 0.17 -0.16 -0.04 1.64 1.33 5hbiA1 LEU 146 HD13 -0.34 -0.03 -0.28 -0.04 0.93 0.24 5hbiA1 LEU 146 HD23 -0.08 0.04 -0.07 -0.04 0.89 0.73