============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 2 0.840 60.850 4.616 67.641 -99.200 -91.000 PHE 21 1.000 61.369 1.551 84.386 -99.200 -91.000 TRP 28 1.040 62.099 6.339 75.308 -99.200 -91.000 TRP6 28 1.020 60.908 5.444 73.463 -99.200 -91.000 HIS 29 0.900 64.326 9.462 78.621 -99.200 -91.000 PHE 30 1.000 71.207 9.905 77.939 -99.200 -91.000 PHE 38 1.000 67.838 19.010 79.135 -99.200 -91.000 TRP 39 1.040 67.484 13.781 79.649 -99.200 -91.000 TRP6 39 1.020 69.250 14.185 81.177 -99.200 -91.000 PHE 48 1.000 76.907 8.973 83.823 -99.200 -91.000 PHE 63 1.000 72.275 10.144 84.047 -99.200 -91.000 HIS 68 0.900 71.887 23.644 86.521 -99.200 -91.000 HIS 88 0.900 47.778 18.128 74.184 -99.200 -91.000 TYR 92 0.840 51.062 19.905 83.579 -99.200 -91.000 TYR 99 0.840 58.725 28.038 81.969 -99.200 -91.000 TYR 103 0.840 54.253 13.828 76.415 -99.200 -91.000 TRP 106 1.040 53.595 10.942 84.376 -99.200 -91.000 TRP6 106 1.020 54.697 9.181 85.519 -99.200 -91.000 TRP 113 1.040 51.627 3.103 92.455 -99.200 -91.000 TRP6 113 1.020 51.886 5.230 93.473 -99.200 -91.000 TYR 118 0.840 37.675 3.874 94.192 -99.200 -91.000 HIS 120 0.900 42.225 -6.311 94.846 -99.200 -91.000 HIS 138 0.900 51.080 25.729 90.368 -99.200 -91.000 PHE 155 1.000 39.600 18.701 89.260 -99.200 -91.000 PHE 156 1.000 31.541 19.969 91.625 -99.200 -91.000 TRP 164 1.040 48.036 36.855 96.952 -99.200 -91.000 TRP6 164 1.020 48.953 38.991 96.514 -99.200 -91.000 TYR 180 0.840 44.635 33.811 98.240 -99.200 -91.000 HIS 182 0.900 39.926 32.751 107.757 -99.200 -91.000 HIS 183 0.900 39.454 34.200 97.583 -99.200 -91.000 PHE 199 1.000 35.656 9.963 96.607 -99.200 -91.000 PHE 241 1.000 40.113 16.403 118.728 -99.200 -91.000 PHE 252 1.000 40.391 13.033 108.054 -99.200 -91.000 TYR 256 0.840 56.987 14.766 99.242 -99.200 -91.000 TYR 279 0.840 53.842 11.125 102.807 -99.200 -91.000 PHE 282 1.000 53.522 4.185 88.542 -99.200 -91.000 PHE 285 1.000 56.732 3.518 85.285 -99.200 -91.000 TYR 288 0.840 59.910 9.904 96.946 -99.200 -91.000 TYR 301 0.840 66.199 0.914 104.946 -99.200 -91.000 HIS 311 0.900 59.112 10.823 85.441 -99.200 -91.000 TRP 315 1.040 54.828 9.110 78.324 -99.200 -91.000 TRP6 315 1.020 54.514 7.164 79.646 -99.200 -91.000 PHE 317 1.000 67.487 10.188 83.256 -99.200 -91.000 TYR 318 0.840 62.434 16.147 83.978 -99.200 -91.000 PHE 336 1.000 56.544 -2.835 93.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hguB1 ASP 3 HA -0.11 -0.14 0.28 -0.75 4.63 3.91 3hguB1 ASP 3 HB2 -0.38 -0.03 0.01 -0.04 2.71 2.27 3hguB1 ASP 3 HB3 -0.14 0.01 0.07 -0.04 2.70 2.60 3hguB1 TYR 4 H -0.16 0.09 0.10 -0.55 8.29 7.77 3hguB1 TYR 4 HA 0.13 -0.08 0.35 -0.75 4.56 4.20 3hguB1 TYR 4 HB2 0.19 0.45 0.43 -0.04 3.06 4.10 3hguB1 TYR 4 HB3 0.51 -0.09 0.18 -0.04 2.98 3.54 3hguB1 TYR 4 HD2 0.08 0.10 0.02 -0.04 7.15 7.31 3hguB1 TYR 4 HE2 -0.05 0.03 -0.08 -0.04 6.85 6.72 3hguB1 SER 5 H 0.07 0.24 -0.56 -0.55 8.46 7.66 3hguB1 SER 5 HA 0.05 0.13 0.44 -0.75 4.49 4.35 3hguB1 SER 5 HB2 0.03 0.02 0.12 -0.04 3.95 4.07 3hguB1 SER 5 HB3 0.03 0.01 -0.05 -0.04 3.93 3.88 3hguB1 LEU 6 H 0.03 0.12 -0.09 -0.55 8.37 7.89 3hguB1 LEU 6 HA 0.01 0.10 0.34 -0.75 4.35 4.05 3hguB1 LEU 6 HB2 0.02 -0.02 0.04 -0.04 1.64 1.63 3hguB1 LEU 6 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 3hguB1 LEU 6 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 3hguB1 LEU 6 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 3hguB1 LEU 6 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3hguB1 GLU 7 H 0.07 0.01 -0.48 -0.55 8.60 7.65 3hguB1 GLU 7 HA -0.00 0.08 0.49 -0.75 4.29 4.11 3hguB1 GLU 7 HB2 0.21 -0.09 0.07 -0.04 2.09 2.24 3hguB1 GLU 7 HB3 0.25 0.17 0.09 -0.04 1.99 2.46 3hguB1 GLU 7 HG2 0.08 0.05 -0.10 -0.04 2.34 2.33 3hguB1 GLU 7 HG3 0.07 -0.02 0.06 -0.04 2.34 2.40 3hguB1 ILE 8 H -0.12 0.64 -0.06 -0.55 8.25 8.15 3hguB1 ILE 8 HA -0.65 0.05 0.54 -0.75 4.18 3.38 3hguB1 ILE 8 HB -0.18 0.08 0.19 -0.04 1.89 1.94 3hguB1 ILE 8 HG12 -1.16 -0.04 -0.01 -0.04 1.49 0.24 3hguB1 ILE 8 HG13 -0.51 0.04 0.05 -0.04 1.21 0.75 3hguB1 ILE 8 HG23 -0.46 -0.02 -0.07 -0.04 0.93 0.33 3hguB1 ILE 8 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 3hguB1 ASP 9 H -0.07 0.71 0.05 -0.55 8.40 8.54 3hguB1 ASP 9 HA 0.00 0.02 0.33 -0.75 4.63 4.22 3hguB1 ASP 9 HB2 -0.00 0.02 0.08 -0.04 2.71 2.77 3hguB1 ASP 9 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 3hguB1 ALA 10 H -0.07 0.27 -0.69 -0.55 8.40 7.37 3hguB1 ALA 10 HA -0.00 0.03 0.48 -0.75 4.34 4.09 3hguB1 ALA 10 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 3hguB1 VAL 11 H -0.16 0.44 -0.05 -0.55 8.24 7.92 3hguB1 VAL 11 HA -0.08 0.03 0.58 -0.75 4.13 3.90 3hguB1 VAL 11 HB -0.34 0.17 0.23 -0.04 2.12 2.13 3hguB1 VAL 11 HG13 -0.34 -0.02 -0.11 -0.04 0.97 0.46 3hguB1 VAL 11 HG23 -0.39 0.04 0.03 -0.04 0.95 0.59 3hguB1 MET 12 H -0.00 0.44 -0.27 -0.55 8.47 8.08 3hguB1 MET 12 HA 0.31 0.04 0.40 -0.75 4.52 4.52 3hguB1 MET 12 HB2 0.10 0.14 0.08 -0.04 2.15 2.43 3hguB1 MET 12 HB3 0.21 -0.01 0.03 -0.04 2.03 2.21 3hguB1 MET 12 HG2 -0.00 0.22 -0.00 -0.04 2.63 2.80 3hguB1 MET 12 HG3 0.13 -0.03 -0.07 -0.04 2.56 2.55 3hguB1 MET 12 HE3 0.10 0.00 -0.04 -0.04 2.10 2.13 3hguB1 LYS 13 H 0.05 0.42 -0.12 -0.55 8.42 8.22 3hguB1 LYS 13 HA 0.07 0.05 0.57 -0.75 4.32 4.26 3hguB1 LYS 13 HB2 0.04 0.10 0.16 -0.04 1.87 2.13 3hguB1 LYS 13 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 3hguB1 LYS 13 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 3hguB1 LYS 13 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 3hguB1 LYS 13 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 3hguB1 LYS 13 HD3 0.02 0.00 -0.05 -0.04 1.68 1.62 3hguB1 LYS 13 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3hguB1 LYS 13 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3hguB1 ALA 14 H 0.05 0.61 -0.16 -0.55 8.40 8.35 3hguB1 ALA 14 HA 0.04 -0.03 0.38 -0.75 4.34 3.97 3hguB1 ALA 14 HB3 0.10 0.07 0.06 -0.04 1.41 1.60 3hguB1 ALA 15 H 0.08 0.44 -0.30 -0.55 8.40 8.07 3hguB1 ALA 15 HA -0.39 -0.06 0.40 -0.75 4.34 3.53 3hguB1 ALA 15 HB3 -0.36 0.05 0.11 -0.04 1.41 1.17 3hguB1 GLN 16 H 0.08 0.53 -0.07 -0.55 8.47 8.46 3hguB1 GLN 16 HA 0.12 0.02 0.33 -0.75 4.36 4.09 3hguB1 GLN 16 HB2 0.12 0.08 0.18 -0.04 2.15 2.49 3hguB1 GLN 16 HB3 0.08 0.03 0.17 -0.04 2.02 2.26 3hguB1 GLN 16 HG2 0.09 -0.01 -0.06 -0.04 2.40 2.38 3hguB1 GLN 16 HG3 0.13 -0.00 0.09 -0.04 2.39 2.56 3hguB1 GLN 16 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.98 3hguB1 GLN 16 HE22 0.10 0.02 0.01 -0.04 7.69 7.77 3hguB1 ILE 17 H 0.05 0.45 -0.25 -0.55 8.25 7.95 3hguB1 ILE 17 HA 0.07 0.19 0.79 -0.75 4.18 4.48 3hguB1 ILE 17 HB 0.03 -0.04 0.15 -0.04 1.89 1.98 3hguB1 ILE 17 HG12 0.03 0.37 0.07 -0.04 1.49 1.92 3hguB1 ILE 17 HG13 0.02 -0.10 -0.12 -0.04 1.21 0.98 3hguB1 ILE 17 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.88 3hguB1 ILE 17 HD13 0.02 -0.04 -0.05 -0.04 0.88 0.78 3hguB1 ASN 18 H 0.04 0.47 -0.37 -0.55 8.53 8.12 3hguB1 ASN 18 HA 0.02 0.03 0.30 -0.75 4.76 4.36 3hguB1 ASN 18 HB2 0.16 0.08 -0.14 -0.04 2.88 2.94 3hguB1 ASN 18 HB3 0.01 0.14 0.08 -0.04 2.79 2.99 3hguB1 ASN 18 HD21 -0.10 0.11 -0.31 -0.04 7.03 6.68 3hguB1 ASN 18 HD22 -0.14 0.08 0.02 -0.04 7.74 7.65 3hguB1 ASP 19 H -0.00 0.66 -0.10 -0.55 8.40 8.42 3hguB1 ASP 19 HA 0.00 0.08 0.62 -0.75 4.63 4.58 3hguB1 ASP 19 HB2 0.01 0.10 0.03 -0.04 2.71 2.81 3hguB1 ASP 19 HB3 0.02 -0.01 0.22 -0.04 2.70 2.89 3hguB1 THR 20 H -0.01 0.51 -0.10 -0.55 8.28 8.13 3hguB1 THR 20 HA -0.06 0.08 0.14 -0.75 4.39 3.80 3hguB1 THR 20 HB -0.01 0.01 0.14 -0.04 4.32 4.42 3hguB1 THR 20 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 3hguB1 ASN 21 H 0.01 0.15 -0.03 -0.55 8.53 8.12 3hguB1 ASN 21 HA 0.02 0.11 0.53 -0.75 4.76 4.67 3hguB1 ASN 21 HB2 0.01 -0.03 0.13 -0.04 2.88 2.94 3hguB1 ASN 21 HB3 0.00 0.09 0.04 -0.04 2.79 2.88 3hguB1 ASN 21 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 3hguB1 ASN 21 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 3hguB1 ASN 22 H 0.02 0.14 -0.18 -0.55 8.53 7.96 3hguB1 ASN 22 HA -0.01 0.08 0.56 -0.75 4.76 4.64 3hguB1 ASN 22 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 3hguB1 ASN 22 HB3 0.00 0.03 0.03 -0.04 2.79 2.81 3hguB1 ASN 22 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 3hguB1 ASN 22 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 3hguB1 PHE 23 H 0.12 0.29 -0.34 -0.55 8.34 7.86 3hguB1 PHE 23 HA -0.13 0.05 0.57 -0.75 4.62 4.37 3hguB1 PHE 23 HB2 -0.15 -0.01 -0.10 -0.04 3.15 2.85 3hguB1 PHE 23 HB3 -0.14 0.07 0.08 -0.04 3.06 3.03 3hguB1 PHE 23 HD2 -0.23 0.07 -0.08 -0.04 7.28 7.00 3hguB1 PHE 23 HE2 -0.45 0.05 -0.13 -0.04 7.38 6.81 3hguB1 PHE 23 HZ -0.63 0.21 -0.04 -0.04 7.32 6.82 3hguB1 VAL 24 H 0.13 0.54 -0.01 -0.55 8.24 8.35 3hguB1 VAL 24 HA -0.16 0.04 0.21 -0.75 4.13 3.48 3hguB1 VAL 24 HB 0.01 0.17 -0.09 -0.04 2.12 2.17 3hguB1 VAL 24 HG13 -0.02 0.01 -0.39 -0.04 0.97 0.53 3hguB1 VAL 24 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 3hguB1 GLN 25 H -0.04 0.45 -0.23 -0.55 8.47 8.10 3hguB1 GLN 25 HA -0.04 0.14 0.37 -0.75 4.36 4.07 3hguB1 GLN 25 HB2 -0.03 -0.03 0.19 -0.04 2.15 2.23 3hguB1 GLN 25 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.93 3hguB1 GLN 25 HG2 -0.02 0.10 0.13 -0.04 2.40 2.58 3hguB1 GLN 25 HG3 -0.02 0.02 0.11 -0.04 2.39 2.47 3hguB1 GLN 25 HE21 -0.01 -0.08 -0.03 -0.04 6.97 6.81 3hguB1 GLN 25 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64 3hguB1 ALA 26 H -0.09 0.48 -0.12 -0.55 8.40 8.12 3hguB1 ALA 26 HA -0.05 -0.02 0.43 -0.75 4.34 3.95 3hguB1 ALA 26 HB3 -0.12 0.02 0.13 -0.04 1.41 1.40 3hguB1 LEU 27 H -0.26 0.45 -0.49 -0.55 8.37 7.53 3hguB1 LEU 27 HA -0.12 0.02 0.63 -0.75 4.35 4.12 3hguB1 LEU 27 HB2 -0.50 0.19 -0.02 -0.04 1.64 1.27 3hguB1 LEU 27 HB3 -0.25 -0.01 -0.12 -0.04 1.64 1.22 3hguB1 LEU 27 HG -0.61 -0.02 -0.13 -0.04 1.64 0.84 3hguB1 LEU 27 HD13 -1.03 -0.01 -0.24 -0.04 0.93 -0.39 3hguB1 LEU 27 HD23 -0.54 0.01 -0.24 -0.04 0.89 0.08 3hguB1 MET 28 H -0.12 0.56 -0.06 -0.55 8.47 8.29 3hguB1 MET 28 HA -0.01 0.02 0.51 -0.75 4.52 4.28 3hguB1 MET 28 HB2 -0.03 0.15 0.15 -0.04 2.15 2.37 3hguB1 MET 28 HB3 0.00 -0.08 -0.22 -0.04 2.03 1.69 3hguB1 MET 28 HG2 -0.12 0.22 -0.02 -0.04 2.63 2.68 3hguB1 MET 28 HG3 -0.01 0.05 -0.08 -0.04 2.56 2.48 3hguB1 MET 28 HE3 -0.88 -0.00 -0.12 -0.04 2.10 1.06 3hguB1 ARG 29 H -0.01 0.52 -0.21 -0.55 8.46 8.22 3hguB1 ARG 29 HA 0.03 0.00 0.37 -0.75 4.34 3.99 3hguB1 ARG 29 HB2 0.00 0.14 0.15 -0.04 1.90 2.15 3hguB1 ARG 29 HB3 0.02 -0.05 -0.04 -0.04 1.80 1.68 3hguB1 ARG 29 HG2 0.00 -0.07 -0.01 -0.04 1.67 1.56 3hguB1 ARG 29 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 3hguB1 ARG 29 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 3hguB1 ARG 29 HD3 -0.01 0.15 -0.11 -0.04 3.22 3.20 3hguB1 TRP 30 H 0.10 0.60 -0.07 -0.55 7.97 8.05 3hguB1 TRP 30 HA -0.25 -0.08 0.34 -0.75 4.62 3.88 3hguB1 TRP 30 HB2 -0.29 0.06 0.14 -0.04 3.23 3.10 3hguB1 TRP 30 HB3 -0.40 0.08 0.17 -0.04 3.23 3.04 3hguB1 TRP 30 HD1 -1.15 0.05 -0.16 -0.04 7.22 5.92 3hguB1 TRP 30 HE1 -0.49 0.42 0.09 -0.04 10.20 10.18 3hguB1 TRP 30 HE3 -0.26 -0.02 -0.02 -0.04 7.59 7.24 3hguB1 TRP 30 HZ2 -0.34 0.04 -0.23 -0.04 7.44 6.86 3hguB1 TRP 30 HZ3 -0.23 -0.11 -0.00 -0.04 7.13 6.75 3hguB1 TRP 30 HH2 -0.20 0.20 -0.13 -0.04 7.19 7.02 3hguB1 HIS 31 H -0.01 0.74 -0.24 -0.55 8.41 8.36 3hguB1 HIS 31 HA -0.33 0.01 0.33 -0.75 4.63 3.89 3hguB1 HIS 31 HB2 -0.44 0.12 0.09 -0.04 3.26 3.00 3hguB1 HIS 31 HB3 -0.78 -0.08 0.01 -0.04 3.20 2.30 3hguB1 HIS 31 HD2 -0.29 0.03 -0.08 -0.04 6.97 6.59 3hguB1 HIS 31 HE1 0.14 -0.03 -0.32 -0.04 7.75 7.50 3hguB1 PHE 32 H 0.04 0.38 -0.45 -0.55 8.34 7.76 3hguB1 PHE 32 HA -0.02 0.18 0.90 -0.75 4.62 4.94 3hguB1 PHE 32 HB2 -0.06 0.19 0.06 -0.04 3.15 3.30 3hguB1 PHE 32 HB3 -0.03 -0.11 0.14 -0.04 3.06 3.01 3hguB1 PHE 32 HD2 -0.05 0.09 0.02 -0.04 7.28 7.30 3hguB1 PHE 32 HE2 -0.08 0.02 0.00 -0.04 7.38 7.29 3hguB1 PHE 32 HZ -0.16 -0.02 -0.03 -0.04 7.32 7.07 3hguB1 SER 33 H -0.12 0.46 -0.06 -0.55 8.46 8.18 3hguB1 SER 33 HA -0.04 0.07 0.71 -0.75 4.49 4.48 3hguB1 SER 33 HB2 -0.23 -0.42 0.01 -0.04 3.95 3.27 3hguB1 SER 33 HB3 -0.09 -0.04 0.13 -0.04 3.93 3.89 3hguB1 LYS 34 H -0.05 0.14 0.17 -0.55 8.42 8.13 3hguB1 LYS 34 HA -0.07 0.17 0.45 -0.75 4.32 4.12 3hguB1 LYS 34 HB2 -0.03 -0.06 0.10 -0.04 1.87 1.84 3hguB1 LYS 34 HB3 -0.04 0.04 0.03 -0.04 1.79 1.79 3hguB1 LYS 34 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 3hguB1 LYS 34 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.48 3hguB1 LYS 34 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 3hguB1 LYS 34 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 3hguB1 LYS 34 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3hguB1 LYS 34 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 3hguB1 GLU 35 H -0.12 -0.04 -0.19 -0.55 8.60 7.70 3hguB1 GLU 35 HA -0.08 0.19 0.58 -0.75 4.29 4.23 3hguB1 GLU 35 HB2 -0.10 -0.05 0.04 -0.04 2.09 1.94 3hguB1 GLU 35 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 3hguB1 GLU 35 HG2 0.04 0.02 -0.01 -0.04 2.34 2.34 3hguB1 GLU 35 HG3 -0.01 0.04 -0.07 -0.04 2.34 2.26 3hguB1 THR 36 H -0.41 -0.02 -0.15 -0.55 8.28 7.15 3hguB1 THR 36 HA -0.82 0.19 0.69 -0.75 4.39 3.69 3hguB1 THR 36 HB -2.44 -0.02 0.06 -0.04 4.32 1.89 3hguB1 THR 36 HG23 -1.36 -0.03 -0.09 -0.04 1.22 -0.30 3hguB1 GLY 37 H -0.38 0.23 -0.07 -0.55 8.43 7.67 3hguB1 GLY 37 HA2 -0.43 0.06 0.37 -0.51 4.01 3.51 3hguB1 GLY 37 HA3 -0.24 0.18 0.25 -0.51 4.01 3.69 3hguB1 SER 38 H -0.02 0.16 0.22 -0.55 8.46 8.28 3hguB1 SER 38 HA -0.02 0.40 0.83 -0.75 4.49 4.94 3hguB1 SER 38 HB2 0.10 0.16 -0.36 -0.04 3.95 3.81 3hguB1 SER 38 HB3 0.13 0.07 -0.22 -0.04 3.93 3.88 3hguB1 PRO 39 HA -0.01 0.02 0.48 -0.51 4.44 4.42 3hguB1 PRO 39 HB2 0.03 0.00 0.12 -0.04 2.28 2.39 3hguB1 PRO 39 HB3 0.00 -0.03 0.11 -0.04 2.02 2.07 3hguB1 PRO 39 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 3hguB1 PRO 39 HG3 -0.01 0.01 0.09 -0.04 2.03 2.09 3hguB1 PRO 39 HD2 0.03 0.25 0.19 -0.04 3.68 4.10 3hguB1 PRO 39 HD3 -0.02 0.20 0.23 -0.04 3.65 4.03 3hguB1 PHE 40 H 0.12 0.60 -0.20 -0.55 8.34 8.31 3hguB1 PHE 40 HA -0.14 0.05 0.34 -0.75 4.62 4.12 3hguB1 PHE 40 HB2 -0.17 -0.02 -0.17 -0.04 3.15 2.75 3hguB1 PHE 40 HB3 -0.25 0.02 0.04 -0.04 3.06 2.82 3hguB1 PHE 40 HD2 -0.69 0.00 -0.07 -0.04 7.28 6.48 3hguB1 PHE 40 HE2 -0.80 0.00 -0.02 -0.04 7.38 6.53 3hguB1 PHE 40 HZ -0.45 -0.03 0.01 -0.04 7.32 6.81 3hguB1 TRP 41 H 0.07 0.16 -0.03 -0.55 7.97 7.62 3hguB1 TRP 41 HA -0.35 0.07 0.59 -0.75 4.62 4.18 3hguB1 TRP 41 HB2 -0.26 0.01 0.19 -0.04 3.23 3.12 3hguB1 TRP 41 HB3 -0.84 0.06 0.03 -0.04 3.23 2.43 3hguB1 TRP 41 HD1 -0.07 0.00 0.08 -0.04 7.22 7.19 3hguB1 TRP 41 HE1 -0.35 0.37 0.24 -0.04 10.20 10.43 3hguB1 TRP 41 HE3 0.13 -0.04 0.05 -0.04 7.59 7.69 3hguB1 TRP 41 HZ2 -0.53 0.06 0.06 -0.04 7.44 6.99 3hguB1 TRP 41 HZ3 0.22 -0.01 -0.02 -0.04 7.13 7.28 3hguB1 TRP 41 HH2 -0.12 0.02 0.04 -0.04 7.19 7.09 3hguB1 LEU 42 H 0.00 0.53 -0.15 -0.55 8.37 8.20 3hguB1 LEU 42 HA 0.10 0.08 0.62 -0.75 4.35 4.39 3hguB1 LEU 42 HB2 -0.01 0.05 0.08 -0.04 1.64 1.71 3hguB1 LEU 42 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.52 3hguB1 LEU 42 HG -0.05 0.10 -0.04 -0.04 1.64 1.61 3hguB1 LEU 42 HD13 -0.07 -0.01 -0.24 -0.04 0.93 0.57 3hguB1 LEU 42 HD23 -0.00 0.01 -0.27 -0.04 0.89 0.59 3hguB1 GLY 43 H -0.06 0.55 -0.11 -0.55 8.43 8.26 3hguB1 GLY 43 HA2 -0.02 0.03 0.48 -0.51 4.01 3.99 3hguB1 GLY 43 HA3 -0.06 0.06 0.34 -0.51 4.01 3.84 3hguB1 MET 44 H -0.05 0.16 -0.76 -0.55 8.47 7.28 3hguB1 MET 44 HA -0.11 0.09 0.75 -0.75 4.52 4.50 3hguB1 MET 44 HB2 -0.75 0.24 0.11 -0.04 2.15 1.71 3hguB1 MET 44 HB3 0.11 0.08 0.11 -0.04 2.03 2.28 3hguB1 MET 44 HG2 -0.45 -0.02 -0.00 -0.04 2.63 2.11 3hguB1 MET 44 HG3 0.15 -0.04 -0.03 -0.04 2.56 2.60 3hguB1 MET 44 HE3 -0.57 0.02 -0.02 -0.04 2.10 1.49 3hguB1 ARG 45 H 0.16 0.31 -0.16 -0.55 8.46 8.23 3hguB1 ARG 45 HA 0.15 0.02 0.27 -0.75 4.34 4.02 3hguB1 ARG 45 HB2 0.39 0.12 0.22 -0.04 1.90 2.60 3hguB1 ARG 45 HB3 0.11 0.06 0.19 -0.04 1.80 2.12 3hguB1 ARG 45 HG2 -0.05 -0.00 -0.17 -0.04 1.67 1.41 3hguB1 ARG 45 HG3 -0.19 -0.04 0.10 -0.04 1.67 1.50 3hguB1 ARG 45 HD2 0.18 0.07 0.09 -0.04 3.22 3.52 3hguB1 ARG 45 HD3 0.04 -0.01 0.05 -0.04 3.22 3.27 3hguB1 GLU 46 H 0.02 0.13 -0.21 -0.55 8.60 7.99 3hguB1 GLU 46 HA -0.03 0.07 0.31 -0.75 4.29 3.88 3hguB1 GLU 46 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 3hguB1 GLU 46 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 3hguB1 GLU 46 HG2 0.00 0.04 0.05 -0.04 2.34 2.40 3hguB1 GLU 46 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3hguB1 GLN 47 H -0.00 0.16 -0.18 -0.55 8.47 7.90 3hguB1 GLN 47 HA -0.00 0.06 0.36 -0.75 4.36 4.02 3hguB1 GLN 47 HB2 0.02 -0.04 0.15 -0.04 2.15 2.24 3hguB1 GLN 47 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 3hguB1 GLN 47 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.41 3hguB1 GLN 47 HG3 0.02 0.19 -0.05 -0.04 2.39 2.52 3hguB1 GLN 47 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 3hguB1 GLN 47 HE22 -0.02 0.06 0.05 -0.04 7.69 7.74 3hguB1 LEU 48 H -0.05 0.35 -0.63 -0.55 8.37 7.49 3hguB1 LEU 48 HA -0.02 0.02 0.77 -0.75 4.35 4.36 3hguB1 LEU 48 HB2 -0.33 0.33 0.21 -0.04 1.64 1.81 3hguB1 LEU 48 HB3 -0.69 -0.16 -0.01 -0.04 1.64 0.75 3hguB1 LEU 48 HG 0.06 0.17 -0.06 -0.04 1.64 1.77 3hguB1 LEU 48 HD13 -0.28 -0.02 -0.02 -0.04 0.93 0.56 3hguB1 LEU 48 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 3hguB1 ASN 49 H 0.07 0.15 0.12 -0.55 8.53 8.32 3hguB1 ASN 49 HA 0.02 0.12 0.45 -0.75 4.76 4.60 3hguB1 ASN 49 HB2 0.14 0.01 0.09 -0.04 2.88 3.08 3hguB1 ASN 49 HB3 0.06 -0.04 0.20 -0.04 2.79 2.98 3hguB1 ASN 49 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 3hguB1 ASN 49 HD22 0.08 0.02 0.06 -0.04 7.74 7.85 3hguB1 PHE 50 H -0.24 0.31 -0.86 -0.55 8.34 7.00 3hguB1 PHE 50 HA -0.09 0.07 0.37 -0.75 4.62 4.22 3hguB1 PHE 50 HB2 -0.14 -0.12 0.10 -0.04 3.15 2.95 3hguB1 PHE 50 HB3 -0.12 0.17 -0.17 -0.04 3.06 2.90 3hguB1 PHE 50 HD2 -0.21 -0.03 -0.43 -0.04 7.28 6.57 3hguB1 PHE 50 HE2 -0.51 0.05 -0.32 -0.04 7.38 6.56 3hguB1 PHE 50 HZ -2.57 -0.01 -0.19 -0.04 7.32 4.51 3hguB1 ASP 51 H 0.11 0.15 0.09 -0.55 8.40 8.20 3hguB1 ASP 51 HA -0.27 0.37 0.97 -0.75 4.63 4.94 3hguB1 ASP 51 HB2 -0.06 0.11 0.03 -0.04 2.71 2.75 3hguB1 ASP 51 HB3 -0.04 -0.18 0.19 -0.04 2.70 2.64 3hguB1 PRO 52 HA 0.01 0.09 0.24 -0.51 4.44 4.27 3hguB1 PRO 52 HB2 -0.68 0.07 -0.06 -0.04 2.28 1.58 3hguB1 PRO 52 HB3 -0.24 0.04 0.01 -0.04 2.02 1.79 3hguB1 PRO 52 HG2 -1.90 0.11 0.05 -0.04 2.03 0.24 3hguB1 PRO 52 HG3 -0.91 0.06 -0.03 -0.04 2.03 1.11 3hguB1 PRO 52 HD2 -0.49 0.06 0.19 -0.04 3.68 3.40 3hguB1 PRO 52 HD3 -0.61 0.39 0.18 -0.04 3.65 3.56 3hguB1 ILE 53 H -0.16 0.09 -0.23 -0.55 8.25 7.39 3hguB1 ILE 53 HA -0.04 0.18 0.47 -0.75 4.18 4.04 3hguB1 ILE 53 HB -0.05 -0.04 -0.00 -0.04 1.89 1.76 3hguB1 ILE 53 HG12 -0.01 0.05 -0.31 -0.04 1.49 1.18 3hguB1 ILE 53 HG13 -0.06 0.01 -0.06 -0.04 1.21 1.06 3hguB1 ILE 53 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.79 3hguB1 ILE 53 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 3hguB1 LYS 54 H -0.05 -0.01 -0.23 -0.55 8.42 7.58 3hguB1 LYS 54 HA -0.02 0.20 0.72 -0.75 4.32 4.47 3hguB1 LYS 54 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.84 3hguB1 LYS 54 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 3hguB1 LYS 54 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 3hguB1 LYS 54 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.38 3hguB1 LYS 54 HD2 -0.04 -0.13 -0.09 -0.04 1.69 1.40 3hguB1 LYS 54 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.61 3hguB1 LYS 54 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3hguB1 LYS 54 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 3hguB1 ASP 55 H 0.02 0.70 0.09 -0.55 8.40 8.66 3hguB1 ASP 55 HA -0.02 0.12 0.49 -0.75 4.63 4.46 3hguB1 ASP 55 HB2 0.16 0.04 0.07 -0.04 2.71 2.94 3hguB1 ASP 55 HB3 -0.05 0.01 0.17 -0.04 2.70 2.78 3hguB1 VAL 56 H -0.00 0.28 -0.73 -0.55 8.24 7.23 3hguB1 VAL 56 HA -0.03 0.01 0.76 -0.75 4.13 4.12 3hguB1 VAL 56 HB 0.04 0.31 0.04 -0.04 2.12 2.47 3hguB1 VAL 56 HG13 0.06 -0.05 -0.26 -0.04 0.97 0.68 3hguB1 VAL 56 HG23 0.10 -0.01 -0.28 -0.04 0.95 0.73 3hguB1 LYS 57 H -0.02 -0.02 0.10 -0.55 8.42 7.93 3hguB1 LYS 57 HA -0.01 0.28 0.91 -0.75 4.32 4.74 3hguB1 LYS 57 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.78 3hguB1 LYS 57 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 3hguB1 LYS 57 HG2 -0.02 -0.00 -0.24 -0.04 1.46 1.16 3hguB1 LYS 57 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 3hguB1 LYS 57 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.57 3hguB1 LYS 57 HD3 -0.01 0.19 -0.11 -0.04 1.68 1.71 3hguB1 LYS 57 HE2 -0.01 0.22 -0.04 -0.04 2.99 3.12 3hguB1 LYS 57 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.84 3hguB1 THR 58 H -0.00 0.02 0.16 -0.55 8.28 7.91 3hguB1 THR 58 HA 0.01 0.28 0.92 -0.75 4.39 4.86 3hguB1 THR 58 HB 0.01 -0.08 0.12 -0.04 4.32 4.33 3hguB1 THR 58 HG23 0.00 0.03 -0.15 -0.04 1.22 1.07 3hguB1 ILE 59 H 0.03 0.19 0.12 -0.55 8.25 8.03 3hguB1 ILE 59 HA 0.05 0.17 0.42 -0.75 4.18 4.07 3hguB1 ILE 59 HB 0.03 -0.07 0.14 -0.04 1.89 1.94 3hguB1 ILE 59 HG12 0.03 -0.03 0.04 -0.04 1.49 1.49 3hguB1 ILE 59 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.17 3hguB1 ILE 59 HG23 0.04 0.02 -0.18 -0.04 0.93 0.76 3hguB1 ILE 59 HD13 0.04 0.05 -0.03 -0.04 0.88 0.90 3hguB1 ASN 60 H 0.02 0.04 -0.16 -0.55 8.53 7.89 3hguB1 ASN 60 HA 0.03 0.13 0.33 -0.75 4.76 4.49 3hguB1 ASN 60 HB2 0.02 -0.02 0.08 -0.04 2.88 2.92 3hguB1 ASN 60 HB3 0.00 0.00 -0.00 -0.04 2.79 2.75 3hguB1 ASN 60 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 3hguB1 ASN 60 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.66 3hguB1 ASP 61 H 0.01 -0.02 -0.36 -0.55 8.40 7.48 3hguB1 ASP 61 HA -0.06 0.09 0.43 -0.75 4.63 4.34 3hguB1 ASP 61 HB2 -0.00 0.19 0.19 -0.04 2.71 3.04 3hguB1 ASP 61 HB3 -0.06 0.19 0.18 -0.04 2.70 2.97 3hguB1 LEU 62 H 0.08 0.39 -0.50 -0.55 8.37 7.79 3hguB1 LEU 62 HA 0.36 0.04 0.34 -0.75 4.35 4.33 3hguB1 LEU 62 HB2 0.16 0.14 0.05 -0.04 1.64 1.95 3hguB1 LEU 62 HB3 0.32 -0.06 0.07 -0.04 1.64 1.93 3hguB1 LEU 62 HG 0.13 0.02 0.01 -0.04 1.64 1.76 3hguB1 LEU 62 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.94 3hguB1 LEU 62 HD23 0.27 0.00 -0.09 -0.04 0.89 1.03 3hguB1 ARG 63 H 0.04 0.36 -0.53 -0.55 8.46 7.78 3hguB1 ARG 63 HA 0.08 0.03 0.36 -0.75 4.34 4.06 3hguB1 ARG 63 HB2 -0.02 0.09 0.08 -0.04 1.90 2.01 3hguB1 ARG 63 HB3 -0.00 -0.00 -0.06 -0.04 1.80 1.69 3hguB1 ARG 63 HG2 0.04 -0.02 0.03 -0.04 1.67 1.69 3hguB1 ARG 63 HG3 0.04 0.01 0.07 -0.04 1.67 1.75 3hguB1 ARG 63 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 3hguB1 ARG 63 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 3hguB1 GLN 64 H -0.17 0.31 -0.31 -0.55 8.47 7.76 3hguB1 GLN 64 HA -0.17 0.04 0.38 -0.75 4.36 3.86 3hguB1 GLN 64 HB2 -1.46 -0.01 -0.06 -0.04 2.15 0.58 3hguB1 GLN 64 HB3 -0.86 -0.05 -0.01 -0.04 2.02 1.06 3hguB1 GLN 64 HG2 -0.32 -0.06 0.01 -0.04 2.40 1.99 3hguB1 GLN 64 HG3 -0.37 0.24 0.14 -0.04 2.39 2.36 3hguB1 GLN 64 HE21 -0.33 0.30 0.18 -0.04 6.97 7.08 3hguB1 GLN 64 HE22 -0.36 0.06 0.17 -0.04 7.69 7.52 3hguB1 PHE 65 H 0.13 0.16 -0.29 -0.55 8.34 7.79 3hguB1 PHE 65 HA 0.37 -0.05 0.48 -0.75 4.62 4.67 3hguB1 PHE 65 HB2 0.18 0.29 0.09 -0.04 3.15 3.67 3hguB1 PHE 65 HB3 0.19 0.09 -0.07 -0.04 3.06 3.24 3hguB1 PHE 65 HD2 0.30 0.01 0.05 -0.04 7.28 7.59 3hguB1 PHE 65 HE2 0.13 0.00 -0.06 -0.04 7.38 7.41 3hguB1 PHE 65 HZ -0.09 -0.03 -0.05 -0.04 7.32 7.12 3hguB1 SER 66 H 0.41 0.05 0.13 -0.55 8.46 8.50 3hguB1 SER 66 HA 0.19 0.23 0.85 -0.75 4.49 5.01 3hguB1 SER 66 HB2 0.23 -0.03 0.07 -0.04 3.95 4.19 3hguB1 SER 66 HB3 0.20 0.00 0.00 -0.04 3.93 4.09 3hguB1 ASP 67 H 0.16 0.14 0.13 -0.55 8.40 8.28 3hguB1 ASP 67 HA 0.15 0.27 0.61 -0.75 4.63 4.90 3hguB1 ASP 67 HB2 0.11 0.35 0.24 -0.04 2.71 3.37 3hguB1 ASP 67 HB3 0.13 -0.04 0.28 -0.04 2.70 3.03 3hguB1 ILE 68 H 0.16 0.32 0.15 -0.55 8.25 8.32 3hguB1 ILE 68 HA -0.01 0.17 0.66 -0.75 4.18 4.25 3hguB1 ILE 68 HB 0.02 -0.06 0.20 -0.04 1.89 2.00 3hguB1 ILE 68 HG12 -0.09 0.07 0.07 -0.04 1.49 1.49 3hguB1 ILE 68 HG13 0.20 0.06 0.17 -0.04 1.21 1.59 3hguB1 ILE 68 HG23 0.07 0.05 -0.05 -0.04 0.93 0.96 3hguB1 ILE 68 HD13 0.10 -0.00 -0.10 -0.04 0.88 0.84 3hguB1 SER 69 H 0.08 0.17 -0.47 -0.55 8.46 7.70 3hguB1 SER 69 HA -0.07 0.09 0.15 -0.75 4.49 3.91 3hguB1 SER 69 HB2 0.05 0.04 0.04 -0.04 3.95 4.04 3hguB1 SER 69 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 3hguB1 HIS 70 H 0.16 0.16 -0.24 -0.55 8.41 7.95 3hguB1 HIS 70 HA -0.01 0.09 0.45 -0.75 4.63 4.41 3hguB1 HIS 70 HB2 0.01 0.03 0.09 -0.04 3.26 3.35 3hguB1 HIS 70 HB3 0.02 -0.01 0.08 -0.04 3.20 3.24 3hguB1 HIS 70 HD2 0.03 -0.00 -0.14 -0.04 6.97 6.80 3hguB1 HIS 70 HE1 0.06 0.07 0.01 -0.04 7.75 7.85 3hguB1 CYS 71 H -0.41 0.51 -0.27 -0.55 8.50 7.77 3hguB1 CYS 71 HA -0.11 0.05 0.57 -0.75 4.58 4.34 3hguB1 CYS 71 HB2 -0.18 0.17 0.12 -0.04 2.97 3.04 3hguB1 CYS 71 HB3 -0.06 -0.06 0.02 -0.04 2.97 2.83 3hguB1 LEU 72 H -0.13 0.39 -0.23 -0.55 8.37 7.86 3hguB1 LEU 72 HA -0.17 0.07 0.11 -0.75 4.35 3.60 3hguB1 LEU 72 HB2 -0.12 0.08 0.13 -0.04 1.64 1.69 3hguB1 LEU 72 HB3 -0.13 0.13 0.14 -0.04 1.64 1.74 3hguB1 LEU 72 HG -0.19 0.02 0.02 -0.04 1.64 1.45 3hguB1 LEU 72 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 3hguB1 LEU 72 HD23 -0.26 0.02 0.00 -0.04 0.89 0.61 3hguB1 ARG 73 H -0.02 0.14 -0.37 -0.55 8.46 7.65 3hguB1 ARG 73 HA 0.13 0.23 0.82 -0.75 4.34 4.76 3hguB1 ARG 73 HB2 0.03 -0.00 0.08 -0.04 1.90 1.96 3hguB1 ARG 73 HB3 0.06 0.01 -0.01 -0.04 1.80 1.82 3hguB1 ARG 73 HG2 -0.01 0.30 -0.15 -0.04 1.67 1.77 3hguB1 ARG 73 HG3 -0.02 -0.16 -0.18 -0.04 1.67 1.27 3hguB1 ARG 73 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.17 3hguB1 ARG 73 HD3 0.01 0.05 -0.07 -0.04 3.22 3.17 3hguB1 GLN 74 H 0.01 0.19 0.07 -0.55 8.47 8.19 3hguB1 GLN 74 HA -0.01 0.21 0.79 -0.75 4.36 4.59 3hguB1 GLN 74 HB2 0.00 0.01 0.06 -0.04 2.15 2.18 3hguB1 GLN 74 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 3hguB1 GLN 74 HG2 0.02 0.04 -0.09 -0.04 2.40 2.33 3hguB1 GLN 74 HG3 0.03 -0.05 -0.14 -0.04 2.39 2.18 3hguB1 GLN 74 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 3hguB1 GLN 74 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 3hguB1 GLU 75 H -0.05 0.37 0.07 -0.55 8.60 8.44 3hguB1 GLU 75 HA -0.04 0.03 0.52 -0.75 4.29 4.05 3hguB1 GLU 75 HB2 -0.16 0.04 0.02 -0.04 2.09 1.95 3hguB1 GLU 75 HB3 -0.22 -0.00 -0.07 -0.04 1.99 1.65 3hguB1 GLU 75 HG2 -0.56 -0.05 -0.11 -0.04 2.34 1.58 3hguB1 GLU 75 HG3 -0.15 0.11 -0.20 -0.04 2.34 2.06 3hguB1 PRO 76 HA -0.11 0.08 0.60 -0.51 4.44 4.49 3hguB1 PRO 76 HB2 -0.04 -0.11 0.09 -0.04 2.28 2.18 3hguB1 PRO 76 HB3 -0.06 0.00 0.12 -0.04 2.02 2.04 3hguB1 PRO 76 HG2 -0.03 0.00 0.11 -0.04 2.03 2.08 3hguB1 PRO 76 HG3 -0.05 0.09 0.13 -0.04 2.03 2.16 3hguB1 PRO 76 HD2 -0.02 0.01 0.24 -0.04 3.68 3.87 3hguB1 PRO 76 HD3 -0.03 0.35 0.32 -0.04 3.65 4.24 3hguB1 VAL 77 H -0.12 0.18 0.14 -0.55 8.24 7.89 3hguB1 VAL 77 HA -0.08 0.16 0.15 -0.75 4.13 3.61 3hguB1 VAL 77 HB -0.07 -0.01 -0.11 -0.04 2.12 1.89 3hguB1 VAL 77 HG13 -0.07 0.05 -0.09 -0.04 0.97 0.81 3hguB1 VAL 77 HG23 -0.13 -0.01 0.04 -0.04 0.95 0.82 3hguB1 ALA 78 H -0.06 0.05 -0.25 -0.55 8.40 7.60 3hguB1 ALA 78 HA -0.01 0.09 0.41 -0.75 4.34 4.08 3hguB1 ALA 78 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3hguB1 ASN 79 H -0.03 0.43 -0.46 -0.55 8.53 7.92 3hguB1 ASN 79 HA 0.02 0.08 0.33 -0.75 4.76 4.43 3hguB1 ASN 79 HB2 -0.01 0.31 0.04 -0.04 2.88 3.18 3hguB1 ASN 79 HB3 0.08 -0.10 -0.02 -0.04 2.79 2.70 3hguB1 ASN 79 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 3hguB1 ASN 79 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 3hguB1 LEU 80 H -0.01 0.46 -0.45 -0.55 8.37 7.82 3hguB1 LEU 80 HA 0.02 -0.01 0.57 -0.75 4.35 4.18 3hguB1 LEU 80 HB2 0.04 0.08 0.02 -0.04 1.64 1.74 3hguB1 LEU 80 HB3 0.04 -0.05 0.15 -0.04 1.64 1.73 3hguB1 LEU 80 HG -0.11 0.04 -0.04 -0.04 1.64 1.48 3hguB1 LEU 80 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 3hguB1 LEU 80 HD23 -0.47 -0.01 -0.10 -0.04 0.89 0.26 3hguB1 VAL 81 H 0.06 0.34 -0.26 -0.55 8.24 7.83 3hguB1 VAL 81 HA 0.21 0.11 0.51 -0.75 4.13 4.20 3hguB1 VAL 81 HB 0.07 0.09 0.16 -0.04 2.12 2.40 3hguB1 VAL 81 HG13 0.17 -0.00 -0.17 -0.04 0.97 0.93 3hguB1 VAL 81 HG23 0.12 -0.02 0.03 -0.04 0.95 1.04 3hguB1 PRO 82 HA -0.11 0.08 0.29 -0.51 4.44 4.20 3hguB1 PRO 82 HB2 -0.05 -0.15 0.10 -0.04 2.28 2.13 3hguB1 PRO 82 HB3 -0.26 0.07 0.05 -0.04 2.02 1.84 3hguB1 PRO 82 HG2 0.15 0.08 0.11 -0.04 2.03 2.34 3hguB1 PRO 82 HG3 0.20 -0.03 -0.03 -0.04 2.03 2.14 3hguB1 PRO 82 HD2 0.14 -0.05 0.26 -0.04 3.68 4.00 3hguB1 PRO 82 HD3 0.20 0.45 0.42 -0.04 3.65 4.68 3hguB1 GLN 83 H -0.19 0.73 0.10 -0.55 8.47 8.56 3hguB1 GLN 83 HA -0.06 -0.02 0.34 -0.75 4.36 3.86 3hguB1 GLN 83 HB2 -0.23 0.05 -0.08 -0.04 2.15 1.85 3hguB1 GLN 83 HB3 -0.10 -0.05 0.06 -0.04 2.02 1.89 3hguB1 GLN 83 HG2 -0.05 -0.12 0.05 -0.04 2.40 2.24 3hguB1 GLN 83 HG3 -0.07 0.04 0.10 -0.04 2.39 2.41 3hguB1 GLN 83 HE21 -0.07 -0.08 -0.14 -0.04 6.97 6.63 3hguB1 GLN 83 HE22 -0.07 0.01 -0.12 -0.04 7.69 7.47 3hguB1 GLY 84 H -0.59 0.45 -0.25 -0.55 8.43 7.49 3hguB1 GLY 84 HA2 -0.53 0.01 0.32 -0.51 4.01 3.29 3hguB1 GLY 84 HA3 -1.24 -0.09 0.28 -0.51 4.01 2.45 3hguB1 LEU 85 H -0.02 0.40 -0.32 -0.55 8.37 7.88 3hguB1 LEU 85 HA 0.15 -0.04 0.44 -0.75 4.35 4.14 3hguB1 LEU 85 HB2 0.03 0.17 0.04 -0.04 1.64 1.84 3hguB1 LEU 85 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 3hguB1 LEU 85 HG 0.05 0.07 0.07 -0.04 1.64 1.78 3hguB1 LEU 85 HD13 -0.35 -0.02 0.04 -0.04 0.93 0.56 3hguB1 LEU 85 HD23 -0.27 -0.04 -0.11 -0.04 0.89 0.43 3hguB1 PRO 86 HA 0.13 0.12 0.42 -0.51 4.44 4.60 3hguB1 PRO 86 HB2 0.13 -0.08 -0.03 -0.04 2.28 2.26 3hguB1 PRO 86 HB3 0.10 0.03 0.10 -0.04 2.02 2.22 3hguB1 PRO 86 HG2 0.14 -0.01 0.05 -0.04 2.03 2.16 3hguB1 PRO 86 HG3 0.12 0.08 0.08 -0.04 2.03 2.27 3hguB1 PRO 86 HD2 0.14 0.01 0.14 -0.04 3.68 3.93 3hguB1 PRO 86 HD3 0.12 0.15 0.20 -0.04 3.65 4.08 3hguB1 ALA 87 H 0.09 0.16 0.20 -0.55 8.40 8.30 3hguB1 ALA 87 HA 0.09 0.16 0.39 -0.75 4.34 4.22 3hguB1 ALA 87 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 3hguB1 ASP 88 H 0.10 0.01 -0.53 -0.55 8.40 7.44 3hguB1 ASP 88 HA 0.10 0.15 0.53 -0.75 4.63 4.65 3hguB1 ASP 88 HB2 0.08 0.02 0.12 -0.04 2.71 2.89 3hguB1 ASP 88 HB3 0.07 -0.04 0.02 -0.04 2.70 2.71 3hguB1 SER 89 H 0.18 0.33 -0.56 -0.55 8.46 7.86 3hguB1 SER 89 HA 0.25 -0.01 0.24 -0.75 4.49 4.22 3hguB1 SER 89 HB2 0.46 -0.11 -0.08 -0.04 3.95 4.18 3hguB1 SER 89 HB3 0.22 0.13 -0.00 -0.04 3.93 4.23 3hguB1 HIS 90 H 0.28 0.11 -0.02 -0.55 8.41 8.24 3hguB1 HIS 90 HA 0.06 0.06 0.36 -0.75 4.63 4.35 3hguB1 HIS 90 HB2 0.06 -0.03 -0.08 -0.04 3.26 3.17 3hguB1 HIS 90 HB3 0.08 0.41 0.66 -0.04 3.20 4.30 3hguB1 HIS 90 HD2 0.01 -0.10 0.04 -0.04 6.97 6.87 3hguB1 HIS 90 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.61 3hguB1 PRO 91 HA -0.94 0.15 0.63 -0.51 4.44 3.77 3hguB1 PRO 91 HB2 -0.25 0.01 -0.12 -0.04 2.28 1.88 3hguB1 PRO 91 HB3 -0.26 0.05 0.02 -0.04 2.02 1.79 3hguB1 PRO 91 HG2 -0.16 0.01 0.10 -0.04 2.03 1.94 3hguB1 PRO 91 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 3hguB1 PRO 91 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 3hguB1 PRO 91 HD3 0.11 0.08 0.14 -0.04 3.65 3.94 3hguB1 GLN 92 H -0.39 0.72 0.41 -0.55 8.47 8.66 3hguB1 GLN 92 HA -0.34 0.14 0.89 -0.75 4.36 4.29 3hguB1 GLN 92 HB2 -0.18 -0.06 -0.01 -0.04 2.15 1.86 3hguB1 GLN 92 HB3 -0.31 0.01 0.04 -0.04 2.02 1.72 3hguB1 GLN 92 HG2 -0.03 0.01 -0.09 -0.04 2.40 2.25 3hguB1 GLN 92 HG3 -0.26 0.07 -0.17 -0.04 2.39 1.99 3hguB1 GLN 92 HE21 0.11 -0.08 -0.09 -0.04 6.97 6.86 3hguB1 GLN 92 HE22 0.10 0.09 0.06 -0.04 7.69 7.90 3hguB1 VAL 93 H -0.33 0.13 0.13 -0.55 8.24 7.63 3hguB1 VAL 93 HA -0.21 0.33 1.18 -0.75 4.13 4.67 3hguB1 VAL 93 HB -0.11 0.02 0.05 -0.04 2.12 2.05 3hguB1 VAL 93 HG13 -0.16 -0.02 0.06 -0.04 0.97 0.82 3hguB1 VAL 93 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 3hguB1 TYR 94 H -0.01 0.64 0.36 -0.55 8.29 8.73 3hguB1 TYR 94 HA -0.06 0.29 0.90 -0.75 4.56 4.93 3hguB1 TYR 94 HB2 -0.04 -0.02 -0.05 -0.04 3.06 2.91 3hguB1 TYR 94 HB3 -0.04 -0.12 0.15 -0.04 2.98 2.93 3hguB1 TYR 94 HD2 -0.03 0.06 -0.40 -0.04 7.15 6.75 3hguB1 TYR 94 HE2 -0.02 -0.00 -0.22 -0.04 6.85 6.56 3hguB1 GLU 95 H -0.00 0.52 0.36 -0.55 8.60 8.93 3hguB1 GLU 95 HA -0.15 0.49 1.11 -0.75 4.29 4.99 3hguB1 GLU 95 HB2 -0.22 -0.12 -0.04 -0.04 2.09 1.67 3hguB1 GLU 95 HB3 -0.33 0.03 0.01 -0.04 1.99 1.66 3hguB1 GLU 95 HG2 -0.27 0.12 -0.22 -0.04 2.34 1.93 3hguB1 GLU 95 HG3 -0.06 -0.13 -0.54 -0.04 2.34 1.57 3hguB1 SER 96 H -0.17 0.59 0.32 -0.55 8.46 8.66 3hguB1 SER 96 HA -0.01 0.04 0.44 -0.75 4.49 4.20 3hguB1 SER 96 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 3hguB1 SER 96 HB3 -0.03 0.04 -0.06 -0.04 3.93 3.84 3hguB1 GLY 97 H -0.01 0.10 0.07 -0.55 8.43 8.05 3hguB1 GLY 97 HA2 -0.01 0.05 0.24 -0.51 4.01 3.77 3hguB1 GLY 97 HA3 -0.04 0.15 0.32 -0.51 4.01 3.94 3hguB1 ALA 102 HA -0.04 -0.05 -0.48 -0.75 4.34 3.02 3hguB1 ALA 102 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.49 3hguB1 PRO 103 HA -0.12 -0.09 0.09 -0.51 4.44 3.81 3hguB1 PRO 103 HB2 -0.32 0.04 -0.10 -0.04 2.28 1.85 3hguB1 PRO 103 HB3 -0.14 0.02 -0.15 -0.04 2.02 1.71 3hguB1 PRO 103 HG2 -0.63 0.06 -0.17 -0.04 2.03 1.25 3hguB1 PRO 103 HG3 -0.17 -0.04 -0.14 -0.04 2.03 1.64 3hguB1 PRO 103 HD2 -0.10 0.16 0.21 -0.04 3.68 3.91 3hguB1 PRO 103 HD3 -0.04 0.06 -0.77 -0.04 3.65 2.85 3hguB1 LYS 104 H -0.20 0.63 0.32 -0.55 8.42 8.62 3hguB1 LYS 104 HA -0.17 0.22 0.59 -0.75 4.32 4.21 3hguB1 LYS 104 HB2 -0.14 -0.11 0.09 -0.04 1.87 1.67 3hguB1 LYS 104 HB3 -0.15 0.07 -0.09 -0.04 1.79 1.58 3hguB1 LYS 104 HG2 -0.08 0.14 -0.02 -0.04 1.46 1.46 3hguB1 LYS 104 HG3 -0.08 -0.05 -0.16 -0.04 1.46 1.13 3hguB1 LYS 104 HD2 -0.09 -0.06 -0.05 -0.04 1.69 1.45 3hguB1 LYS 104 HD3 -0.04 -0.00 -0.13 -0.04 1.68 1.48 3hguB1 LYS 104 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 3hguB1 LYS 104 HE3 -0.07 0.03 -0.16 -0.04 2.99 2.75 3hguB1 TYR 105 H 0.02 0.76 0.23 -0.55 8.29 8.75 3hguB1 TYR 105 HA -0.08 0.18 1.00 -0.75 4.56 4.90 3hguB1 TYR 105 HB2 -0.10 0.13 0.16 -0.04 3.06 3.21 3hguB1 TYR 105 HB3 -0.09 -0.08 0.07 -0.04 2.98 2.84 3hguB1 TYR 105 HD2 -0.08 0.12 0.11 -0.04 7.15 7.26 3hguB1 TYR 105 HE2 -0.05 0.02 0.05 -0.04 6.85 6.82 3hguB1 VAL 106 H 0.01 0.72 0.41 -0.55 8.24 8.84 3hguB1 VAL 106 HA -0.00 0.18 0.72 -0.75 4.13 4.28 3hguB1 VAL 106 HB -0.01 0.04 0.09 -0.04 2.12 2.20 3hguB1 VAL 106 HG13 -0.37 -0.00 -0.17 -0.04 0.97 0.39 3hguB1 VAL 106 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.68 3hguB1 VAL 107 H 0.10 0.23 0.19 -0.55 8.24 8.20 3hguB1 VAL 107 HA -0.04 0.31 1.03 -0.75 4.13 4.68 3hguB1 VAL 107 HB 0.07 0.03 0.03 -0.04 2.12 2.21 3hguB1 VAL 107 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.63 3hguB1 VAL 107 HG23 -0.06 -0.01 -0.28 -0.04 0.95 0.56 3hguB1 ALA 108 H -0.05 0.73 0.39 -0.55 8.40 8.92 3hguB1 ALA 108 HA 0.18 0.15 0.57 -0.75 4.34 4.49 3hguB1 ALA 108 HB3 0.26 -0.00 -0.04 -0.04 1.41 1.58 3hguB1 TYR 109 H 0.26 0.20 0.19 -0.55 8.29 8.38 3hguB1 TYR 109 HA 0.08 0.35 0.86 -0.75 4.56 5.09 3hguB1 TYR 109 HB2 -0.30 -0.09 0.04 -0.04 3.06 2.66 3hguB1 TYR 109 HB3 0.00 -0.04 -0.03 -0.04 2.98 2.86 3hguB1 TYR 109 HD2 0.20 -0.01 -0.21 -0.04 7.15 7.08 3hguB1 TYR 109 HE2 0.18 0.05 -0.17 -0.04 6.85 6.87 3hguB1 ASP 110 H 0.15 0.38 0.18 -0.55 8.40 8.56 3hguB1 ASP 110 HA -0.00 0.05 0.46 -0.75 4.63 4.38 3hguB1 ASP 110 HB2 0.08 0.08 0.15 -0.04 2.71 2.99 3hguB1 ASP 110 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 3hguB1 ALA 111 H 0.03 0.17 -0.11 -0.55 8.40 7.94 3hguB1 ALA 111 HA -0.06 0.11 0.38 -0.75 4.34 4.01 3hguB1 ALA 111 HB3 0.17 0.03 0.02 -0.04 1.41 1.58 3hguB1 TRP 112 H -0.64 0.10 -0.32 -0.55 7.97 6.56 3hguB1 TRP 112 HA -1.10 0.08 0.52 -0.75 4.62 3.36 3hguB1 TRP 112 HB2 -1.13 -0.03 0.07 -0.04 3.23 2.10 3hguB1 TRP 112 HB3 -0.51 0.07 0.18 -0.04 3.23 2.93 3hguB1 TRP 112 HD1 -0.09 -0.08 -0.03 -0.04 7.22 6.98 3hguB1 TRP 112 HE1 0.00 0.62 0.13 -0.04 10.20 10.91 3hguB1 TRP 112 HE3 -0.12 -0.04 0.04 -0.04 7.59 7.42 3hguB1 TRP 112 HZ2 0.20 0.08 -0.15 -0.04 7.44 7.53 3hguB1 TRP 112 HZ3 -0.44 0.01 -0.02 -0.04 7.13 6.64 3hguB1 TRP 112 HH2 0.15 -0.01 -0.08 -0.04 7.19 7.21 3hguB1 ILE 113 H -0.20 0.43 -0.01 -0.55 8.25 7.92 3hguB1 ILE 113 HA -0.71 0.04 0.39 -0.75 4.18 3.15 3hguB1 ILE 113 HB -0.15 0.06 0.09 -0.04 1.89 1.85 3hguB1 ILE 113 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.37 3hguB1 ILE 113 HG13 0.05 0.15 -0.00 -0.04 1.21 1.38 3hguB1 ILE 113 HG23 -0.19 0.00 -0.13 -0.04 0.93 0.56 3hguB1 ILE 113 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.59 3hguB1 GLU 114 H -0.25 0.64 -0.18 -0.55 8.60 8.27 3hguB1 GLU 114 HA -0.19 0.03 0.37 -0.75 4.29 3.75 3hguB1 GLU 114 HB2 -0.13 0.07 0.13 -0.04 2.09 2.12 3hguB1 GLU 114 HB3 -0.09 -0.01 -0.01 -0.04 1.99 1.83 3hguB1 GLU 114 HG2 -0.09 0.00 0.01 -0.04 2.34 2.22 3hguB1 GLU 114 HG3 -0.11 -0.00 0.04 -0.04 2.34 2.23 3hguB1 ALA 115 H -0.34 0.42 -0.24 -0.55 8.40 7.70 3hguB1 ALA 115 HA -0.12 0.03 0.48 -0.75 4.34 3.98 3hguB1 ALA 115 HB3 -0.16 0.04 0.14 -0.04 1.41 1.38 3hguB1 LEU 116 H -0.81 0.59 -0.02 -0.55 8.37 7.58 3hguB1 LEU 116 HA -1.00 -0.00 0.46 -0.75 4.35 3.05 3hguB1 LEU 116 HB2 -1.29 0.02 0.14 -0.04 1.64 0.47 3hguB1 LEU 116 HB3 -0.76 0.14 0.21 -0.04 1.64 1.19 3hguB1 LEU 116 HG -0.14 0.00 -0.11 -0.04 1.64 1.35 3hguB1 LEU 116 HD13 0.03 -0.01 0.11 -0.04 0.93 1.03 3hguB1 LEU 116 HD23 -0.15 -0.03 0.07 -0.04 0.89 0.75 3hguB1 ILE 117 H -0.33 0.50 -0.28 -0.55 8.25 7.59 3hguB1 ILE 117 HA -0.18 -0.01 0.31 -0.75 4.18 3.54 3hguB1 ILE 117 HB -0.20 0.10 0.06 -0.04 1.89 1.81 3hguB1 ILE 117 HG12 -0.22 0.04 -0.00 -0.04 1.49 1.26 3hguB1 ILE 117 HG13 -0.17 -0.03 -0.10 -0.04 1.21 0.86 3hguB1 ILE 117 HG23 -0.16 0.02 -0.26 -0.04 0.93 0.48 3hguB1 ILE 117 HD13 -0.14 -0.02 -0.11 -0.04 0.88 0.56 3hguB1 SER 118 H -0.19 0.53 -0.12 -0.55 8.46 8.13 3hguB1 SER 118 HA -0.09 0.03 0.39 -0.75 4.49 4.07 3hguB1 SER 118 HB2 -0.08 0.08 0.17 -0.04 3.95 4.08 3hguB1 SER 118 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 3hguB1 TRP 119 H -0.21 0.45 -0.30 -0.55 7.97 7.37 3hguB1 TRP 119 HA -0.20 0.04 0.51 -0.75 4.62 4.22 3hguB1 TRP 119 HB2 -0.86 -0.02 0.09 -0.04 3.23 2.40 3hguB1 TRP 119 HB3 -1.23 0.12 0.21 -0.04 3.23 2.29 3hguB1 TRP 119 HD1 -0.02 0.02 0.03 -0.04 7.22 7.20 3hguB1 TRP 119 HE1 -0.02 -0.01 -0.03 -0.04 10.20 10.11 3hguB1 TRP 119 HE3 -0.45 0.22 0.14 -0.04 7.59 7.45 3hguB1 TRP 119 HZ2 0.08 0.01 -0.44 -0.04 7.44 7.05 3hguB1 TRP 119 HZ3 -0.03 0.11 0.08 -0.04 7.13 7.25 3hguB1 TRP 119 HH2 0.11 0.01 0.12 -0.04 7.19 7.39 3hguB1 ARG 120 H -0.18 0.67 0.08 -0.55 8.46 8.48 3hguB1 ARG 120 HA -1.33 -0.04 0.32 -0.75 4.34 2.54 3hguB1 ARG 120 HB2 -0.18 -0.00 0.09 -0.04 1.90 1.76 3hguB1 ARG 120 HB3 -0.24 0.07 0.10 -0.04 1.80 1.68 3hguB1 ARG 120 HG2 -0.30 0.03 -0.14 -0.04 1.67 1.23 3hguB1 ARG 120 HG3 -0.34 -0.07 -0.02 -0.04 1.67 1.20 3hguB1 ARG 120 HD2 -0.06 -0.08 -0.14 -0.04 3.22 2.90 3hguB1 ARG 120 HD3 -0.15 0.04 -0.12 -0.04 3.22 2.95 3hguB1 MET 121 H -0.25 0.67 -0.35 -0.55 8.47 7.99 3hguB1 MET 121 HA -0.17 0.06 0.49 -0.75 4.52 4.14 3hguB1 MET 121 HB2 -0.11 0.10 -0.00 -0.04 2.15 2.10 3hguB1 MET 121 HB3 -0.04 -0.04 0.09 -0.04 2.03 2.00 3hguB1 MET 121 HG2 -0.20 0.06 -0.04 -0.04 2.63 2.41 3hguB1 MET 121 HG3 -0.23 0.02 -0.05 -0.04 2.56 2.26 3hguB1 MET 121 HE3 -0.47 0.01 -0.07 -0.04 2.10 1.53 3hguB1 SER 122 H -0.26 0.57 -0.42 -0.55 8.46 7.80 3hguB1 SER 122 HA -0.02 0.05 0.31 -0.75 4.49 4.08 3hguB1 SER 122 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.86 3hguB1 SER 122 HB3 -0.03 0.06 0.17 -0.04 3.93 4.09 3hguB1 GLY 123 H -0.11 0.19 -0.16 -0.55 8.43 7.80 3hguB1 GLY 123 HA2 0.03 0.06 0.48 -0.51 4.01 4.06 3hguB1 GLY 123 HA3 -0.02 0.04 0.19 -0.51 4.01 3.71 3hguB1 TYR 124 H 0.06 0.16 -0.38 -0.55 8.29 7.57 3hguB1 TYR 124 HA -0.04 0.04 0.20 -0.75 4.56 3.99 3hguB1 TYR 124 HB2 -0.11 -0.10 0.04 -0.04 3.06 2.85 3hguB1 TYR 124 HB3 -0.10 0.17 0.07 -0.04 2.98 3.08 3hguB1 TYR 124 HD2 -0.06 -0.04 -0.06 -0.04 7.15 6.95 3hguB1 TYR 124 HE2 0.01 0.09 0.02 -0.04 6.85 6.93 3hguB1 GLN 125 H 0.02 0.20 -0.78 -0.55 8.47 7.36 3hguB1 GLN 125 HA -0.18 0.08 0.77 -0.75 4.36 4.28 3hguB1 GLN 125 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 3hguB1 GLN 125 HB3 0.09 0.03 0.21 -0.04 2.02 2.30 3hguB1 GLN 125 HG2 -0.36 -0.04 -0.09 -0.04 2.40 1.87 3hguB1 GLN 125 HG3 -0.13 -0.01 0.05 -0.04 2.39 2.26 3hguB1 GLN 125 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 3hguB1 GLN 125 HE22 -0.09 -0.02 -0.00 -0.04 7.69 7.53 3hguB1 HIS 126 H 0.15 0.19 0.08 -0.55 8.41 8.28 3hguB1 HIS 126 HA -0.04 0.02 0.51 -0.75 4.63 4.37 3hguB1 HIS 126 HB2 -0.02 0.01 0.25 -0.04 3.26 3.47 3hguB1 HIS 126 HB3 -0.02 -0.06 0.21 -0.04 3.20 3.30 3hguB1 HIS 126 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 3hguB1 HIS 126 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 3hguB1 ARG 127 H -0.09 0.54 -0.42 -0.55 8.46 7.94 3hguB1 ARG 127 HA 0.00 0.05 0.48 -0.75 4.34 4.12 3hguB1 ARG 127 HB2 -0.02 0.02 -0.15 -0.04 1.90 1.71 3hguB1 ARG 127 HB3 0.01 0.02 -0.13 -0.04 1.80 1.66 3hguB1 ARG 127 HG2 0.02 -0.06 0.01 -0.04 1.67 1.59 3hguB1 ARG 127 HG3 0.02 0.17 -0.13 -0.04 1.67 1.69 3hguB1 ARG 127 HD2 0.01 -0.10 -0.17 -0.04 3.22 2.92 3hguB1 ARG 127 HD3 0.05 -0.08 -0.73 -0.04 3.22 2.43 3hguB1 PRO 128 HA -0.04 -0.07 0.12 -0.51 4.44 3.94 3hguB1 PRO 128 HB2 -0.01 0.07 0.06 -0.04 2.28 2.36 3hguB1 PRO 128 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 3hguB1 PRO 128 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 3hguB1 PRO 128 HG3 -0.00 -0.00 0.06 -0.04 2.03 2.04 3hguB1 PRO 128 HD2 0.00 0.13 0.06 -0.04 3.68 3.83 3hguB1 PRO 128 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 3hguB1 GLY 129 H -0.06 0.02 0.13 -0.55 8.43 7.98 3hguB1 GLY 129 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.80 3hguB1 GLY 129 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.74 3hguB1 ARG 130 H -0.14 0.06 0.05 -0.55 8.46 7.87 3hguB1 ARG 130 HA -0.01 0.09 0.21 -0.75 4.34 3.88 3hguB1 ARG 130 HB2 -0.32 0.06 0.07 -0.04 1.90 1.67 3hguB1 ARG 130 HB3 -0.44 0.12 0.13 -0.04 1.80 1.57 3hguB1 ARG 130 HG2 -0.20 -0.19 0.08 -0.04 1.67 1.32 3hguB1 ARG 130 HG3 -0.24 0.04 -0.11 -0.04 1.67 1.32 3hguB1 ARG 130 HD2 -1.30 0.04 0.10 -0.04 3.22 2.01 3hguB1 ARG 130 HD3 -0.58 0.19 0.19 -0.04 3.22 2.98 3hguB1 PRO 131 HA 0.07 0.08 0.79 -0.51 4.44 4.87 3hguB1 PRO 131 HB2 -0.06 0.02 0.01 -0.04 2.28 2.21 3hguB1 PRO 131 HB3 -0.00 0.05 0.16 -0.04 2.02 2.19 3hguB1 PRO 131 HG2 0.50 -0.03 0.03 -0.04 2.03 2.48 3hguB1 PRO 131 HG3 0.12 0.03 0.07 -0.04 2.03 2.21 3hguB1 PRO 131 HD2 0.28 0.03 0.18 -0.04 3.68 4.14 3hguB1 PRO 131 HD3 0.10 0.17 0.14 -0.04 3.65 4.02 3hguB1 SER 132 H 0.10 0.15 0.25 -0.55 8.46 8.41 3hguB1 SER 132 HA 0.43 0.27 0.62 -0.75 4.49 5.05 3hguB1 SER 132 HB2 0.16 0.09 0.21 -0.04 3.95 4.37 3hguB1 SER 132 HB3 0.19 0.02 -0.01 -0.04 3.93 4.09 3hguB1 GLY 133 H 0.27 0.64 0.12 -0.55 8.43 8.92 3hguB1 GLY 133 HA2 0.09 0.03 0.36 -0.51 4.01 3.98 3hguB1 GLY 133 HA3 0.03 0.11 0.57 -0.51 4.01 4.21 3hguB1 ASN 134 H 0.07 0.24 0.23 -0.55 8.53 8.52 3hguB1 ASN 134 HA 0.21 0.03 0.52 -0.75 4.76 4.77 3hguB1 ASN 134 HB2 0.02 0.17 0.20 -0.04 2.88 3.23 3hguB1 ASN 134 HB3 0.31 0.05 -0.03 -0.04 2.79 3.07 3hguB1 ASN 134 HD21 0.14 -0.08 0.09 -0.04 7.03 7.14 3hguB1 ASN 134 HD22 0.02 0.48 0.15 -0.04 7.74 8.35 3hguB1 THR 135 H 0.24 0.59 0.30 -0.55 8.28 8.87 3hguB1 THR 135 HA 0.19 0.26 0.96 -0.75 4.39 5.05 3hguB1 THR 135 HB 0.21 -0.07 0.10 -0.04 4.32 4.52 3hguB1 THR 135 HG23 0.11 -0.03 -0.32 -0.04 1.22 0.94 3hguB1 LEU 136 H 0.01 0.68 0.29 -0.55 8.37 8.80 3hguB1 LEU 136 HA -0.05 0.19 0.87 -0.75 4.35 4.61 3hguB1 LEU 136 HB2 -0.16 0.03 -0.03 -0.04 1.64 1.44 3hguB1 LEU 136 HB3 -0.08 0.03 0.17 -0.04 1.64 1.71 3hguB1 LEU 136 HG -0.07 -0.10 -0.26 -0.04 1.64 1.17 3hguB1 LEU 136 HD13 -0.07 0.02 -0.34 -0.04 0.93 0.51 3hguB1 LEU 136 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.66 3hguB1 ALA 137 H -0.27 0.75 0.13 -0.55 8.40 8.46 3hguB1 ALA 137 HA -0.00 0.08 0.89 -0.75 4.34 4.55 3hguB1 ALA 137 HB3 0.06 0.01 0.01 -0.04 1.41 1.44 3hguB1 ALA 138 H -0.02 0.75 0.19 -0.55 8.40 8.78 3hguB1 ALA 138 HA -0.03 0.03 0.54 -0.75 4.34 4.13 3hguB1 ALA 138 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 3hguB1 ILE 139 H 0.02 0.55 -0.30 -0.55 8.25 7.97 3hguB1 ILE 139 HA 0.02 0.13 0.75 -0.75 4.18 4.33 3hguB1 ILE 139 HB 0.04 -0.01 -0.07 -0.04 1.89 1.81 3hguB1 ILE 139 HG12 0.08 -0.01 -0.24 -0.04 1.49 1.28 3hguB1 ILE 139 HG13 0.08 -0.10 -0.35 -0.04 1.21 0.80 3hguB1 ILE 139 HG23 0.03 -0.01 -0.43 -0.04 0.93 0.48 3hguB1 ILE 139 HD13 0.16 0.02 -0.32 -0.04 0.88 0.70 3hguB1 PRO 140 HA 0.06 0.07 0.43 -0.51 4.44 4.49 3hguB1 PRO 140 HB2 -0.24 -0.02 0.05 -0.04 2.28 2.03 3hguB1 PRO 140 HB3 -0.23 0.04 0.12 -0.04 2.02 1.91 3hguB1 PRO 140 HG2 -0.22 -0.01 0.06 -0.04 2.03 1.81 3hguB1 PRO 140 HG3 -0.09 0.02 0.02 -0.04 2.03 1.93 3hguB1 PRO 140 HD2 -0.02 0.06 0.11 -0.04 3.68 3.78 3hguB1 PRO 140 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 3hguB1 THR 141 H 0.14 0.09 0.13 -0.55 8.28 8.09 3hguB1 THR 141 HA 0.17 0.14 0.72 -0.75 4.39 4.67 3hguB1 THR 141 HB 0.14 0.01 0.20 -0.04 4.32 4.64 3hguB1 THR 141 HG23 0.22 0.04 -0.04 -0.04 1.22 1.40 3hguB1 GLY 142 H 0.12 0.13 0.15 -0.55 8.43 8.28 3hguB1 GLY 142 HA2 0.07 0.06 0.37 -0.51 4.01 3.99 3hguB1 GLY 142 HA3 0.11 0.04 0.43 -0.51 4.01 4.07 3hguB1 PRO 143 HA -0.04 0.24 0.53 -0.51 4.44 4.65 3hguB1 PRO 143 HB2 -0.24 -0.06 0.09 -0.04 2.28 2.03 3hguB1 PRO 143 HB3 -0.10 0.08 0.08 -0.04 2.02 2.04 3hguB1 PRO 143 HG2 -0.48 -0.01 0.03 -0.04 2.03 1.53 3hguB1 PRO 143 HG3 -0.11 0.05 0.05 -0.04 2.03 1.98 3hguB1 PRO 143 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 3hguB1 PRO 143 HD3 -0.00 0.09 0.19 -0.04 3.65 3.89 3hguB1 HIS 144 H 0.14 0.66 -0.51 -0.55 8.41 8.15 3hguB1 HIS 144 HA 0.09 0.14 0.62 -0.75 4.63 4.72 3hguB1 HIS 144 HB2 0.06 0.13 -0.07 -0.04 3.26 3.35 3hguB1 HIS 144 HB3 0.03 -0.14 -0.00 -0.04 3.20 3.04 3hguB1 HIS 144 HD2 0.06 0.17 0.01 -0.04 6.97 7.17 3hguB1 HIS 144 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.65 3hguB1 ILE 145 H 0.00 0.23 0.20 -0.55 8.25 8.13 3hguB1 ILE 145 HA -0.73 0.11 0.24 -0.75 4.18 3.05 3hguB1 ILE 145 HB -0.37 0.09 0.05 -0.04 1.89 1.62 3hguB1 ILE 145 HG12 -0.36 -0.07 -0.09 -0.04 1.49 0.93 3hguB1 ILE 145 HG13 -1.46 0.04 -0.06 -0.04 1.21 -0.31 3hguB1 ILE 145 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 3hguB1 ILE 145 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 3hguB1 VAL 146 H 0.02 0.06 -0.32 -0.55 8.24 7.44 3hguB1 VAL 146 HA -0.02 0.04 0.22 -0.75 4.13 3.61 3hguB1 VAL 146 HB 0.02 -0.07 0.00 -0.04 2.12 2.03 3hguB1 VAL 146 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 3hguB1 VAL 146 HG23 0.02 0.00 -0.09 -0.04 0.95 0.85 3hguB1 GLY 147 H 0.07 0.33 -0.34 -0.55 8.43 7.94 3hguB1 GLY 147 HA2 0.13 0.04 0.34 -0.51 4.01 4.01 3hguB1 GLY 147 HA3 0.11 0.07 0.36 -0.51 4.01 4.04 3hguB1 ALA 148 H -0.04 0.24 -0.13 -0.55 8.40 7.92 3hguB1 ALA 148 HA -0.12 0.03 0.38 -0.75 4.34 3.88 3hguB1 ALA 148 HB3 -0.07 0.03 0.01 -0.04 1.41 1.34 3hguB1 ILE 149 H -0.12 0.54 -0.20 -0.55 8.25 7.92 3hguB1 ILE 149 HA -0.14 0.03 0.39 -0.75 4.18 3.70 3hguB1 ILE 149 HB -0.06 0.05 0.02 -0.04 1.89 1.86 3hguB1 ILE 149 HG12 -0.13 0.02 -0.05 -0.04 1.49 1.29 3hguB1 ILE 149 HG13 -0.12 0.01 -0.09 -0.04 1.21 0.96 3hguB1 ILE 149 HG23 -0.06 -0.01 -0.23 -0.04 0.93 0.59 3hguB1 ILE 149 HD13 -0.00 -0.01 -0.34 -0.04 0.88 0.48 3hguB1 ASN 150 H -0.05 0.55 -0.13 -0.55 8.53 8.35 3hguB1 ASN 150 HA -0.04 0.02 0.44 -0.75 4.76 4.42 3hguB1 ASN 150 HB2 0.11 0.16 0.09 -0.04 2.88 3.20 3hguB1 ASN 150 HB3 0.26 -0.03 -0.08 -0.04 2.79 2.89 3hguB1 ASN 150 HD21 0.04 -0.11 -0.12 -0.04 7.03 6.80 3hguB1 ASN 150 HD22 0.04 0.47 0.01 -0.04 7.74 8.22 3hguB1 LYS 151 H -0.37 0.57 -0.19 -0.55 8.42 7.87 3hguB1 LYS 151 HA -1.05 -0.01 0.49 -0.75 4.32 3.00 3hguB1 LYS 151 HB2 -1.07 0.01 0.07 -0.04 1.87 0.84 3hguB1 LYS 151 HB3 -0.40 0.10 0.13 -0.04 1.79 1.58 3hguB1 LYS 151 HG2 -0.28 0.01 -0.14 -0.04 1.46 1.01 3hguB1 LYS 151 HG3 -0.52 -0.05 0.04 -0.04 1.46 0.90 3hguB1 LYS 151 HD2 -0.34 -0.02 -0.01 -0.04 1.69 1.28 3hguB1 LYS 151 HD3 -0.24 -0.01 -0.03 -0.04 1.68 1.35 3hguB1 LYS 151 HE2 -0.12 0.02 -0.03 -0.04 2.99 2.81 3hguB1 LYS 151 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.87 3hguB1 GLU 152 H -0.21 0.50 -0.17 -0.55 8.60 8.17 3hguB1 GLU 152 HA -0.14 0.00 0.39 -0.75 4.29 3.79 3hguB1 GLU 152 HB2 -0.15 -0.04 0.05 -0.04 2.09 1.91 3hguB1 GLU 152 HB3 -0.17 0.13 0.11 -0.04 1.99 2.03 3hguB1 GLU 152 HG2 -0.17 -0.03 -0.24 -0.04 2.34 1.86 3hguB1 GLU 152 HG3 -0.15 0.03 -0.22 -0.04 2.34 1.96 3hguB1 ARG 153 H -0.15 0.49 -0.16 -0.55 8.46 8.09 3hguB1 ARG 153 HA -0.18 0.03 0.36 -0.75 4.34 3.80 3hguB1 ARG 153 HB2 -0.14 -0.04 0.00 -0.04 1.90 1.68 3hguB1 ARG 153 HB3 -0.11 0.07 0.08 -0.04 1.80 1.80 3hguB1 ARG 153 HG2 -0.25 0.03 -0.34 -0.04 1.67 1.07 3hguB1 ARG 153 HG3 -0.26 0.01 -0.09 -0.04 1.67 1.29 3hguB1 ARG 153 HD2 -0.15 -0.04 -0.14 -0.04 3.22 2.86 3hguB1 ARG 153 HD3 -0.11 -0.05 -0.14 -0.04 3.22 2.88 3hguB1 ALA 154 H -0.07 0.49 -0.23 -0.55 8.40 8.04 3hguB1 ALA 154 HA -0.08 0.02 0.26 -0.75 4.34 3.79 3hguB1 ALA 154 HB3 0.18 0.01 -0.01 -0.04 1.41 1.54 3hguB1 LEU 155 H -0.08 0.44 -0.21 -0.55 8.37 7.97 3hguB1 LEU 155 HA -0.03 0.04 0.43 -0.75 4.35 4.05 3hguB1 LEU 155 HB2 -0.07 -0.02 0.13 -0.04 1.64 1.63 3hguB1 LEU 155 HB3 -0.09 0.23 0.15 -0.04 1.64 1.89 3hguB1 LEU 155 HG -0.04 0.02 -0.12 -0.04 1.64 1.45 3hguB1 LEU 155 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.90 3hguB1 LEU 155 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.76 3hguB1 ARG 156 H -0.12 0.38 -0.31 -0.55 8.46 7.85 3hguB1 ARG 156 HA -0.05 0.01 0.47 -0.75 4.34 4.02 3hguB1 ARG 156 HB2 -0.22 0.11 0.03 -0.04 1.90 1.78 3hguB1 ARG 156 HB3 -0.08 -0.05 0.06 -0.04 1.80 1.69 3hguB1 ARG 156 HG2 -0.13 0.27 0.12 -0.04 1.67 1.90 3hguB1 ARG 156 HG3 -0.14 -0.08 -0.05 -0.04 1.67 1.35 3hguB1 ARG 156 HD2 -0.06 -0.00 -0.03 -0.04 3.22 3.08 3hguB1 ARG 156 HD3 -0.07 -0.04 -0.12 -0.04 3.22 2.95 3hguB1 LEU 157 H -0.17 0.38 -0.31 -0.55 8.37 7.73 3hguB1 LEU 157 HA -0.26 0.14 0.43 -0.75 4.35 3.91 3hguB1 LEU 157 HB2 -0.28 0.05 0.06 -0.04 1.64 1.43 3hguB1 LEU 157 HB3 -0.53 -0.03 0.07 -0.04 1.64 1.11 3hguB1 LEU 157 HG -0.55 0.13 -0.08 -0.04 1.64 1.10 3hguB1 LEU 157 HD13 -1.00 -0.06 -0.20 -0.04 0.93 -0.36 3hguB1 LEU 157 HD23 -1.32 0.01 -0.09 -0.04 0.89 -0.55 3hguB1 GLY 158 H 0.00 0.27 -0.34 -0.55 8.43 7.82 3hguB1 GLY 158 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 3hguB1 GLY 158 HA3 0.09 0.05 0.37 -0.51 4.01 4.00 3hguB1 GLY 159 H 0.06 0.34 -0.02 -0.55 8.43 8.27 3hguB1 GLY 159 HA2 0.08 0.05 0.27 -0.51 4.01 3.90 3hguB1 GLY 159 HA3 0.13 -0.04 -0.02 -0.51 4.01 3.57 3hguB1 MET 160 H 0.15 0.10 0.12 -0.55 8.47 8.30 3hguB1 MET 160 HA 0.05 0.20 0.72 -0.75 4.52 4.74 3hguB1 MET 160 HB2 -0.03 -0.00 0.00 -0.04 2.15 2.09 3hguB1 MET 160 HB3 -0.15 0.01 0.02 -0.04 2.03 1.87 3hguB1 MET 160 HG2 -0.00 0.06 -0.13 -0.04 2.63 2.52 3hguB1 MET 160 HG3 0.04 -0.02 -0.08 -0.04 2.56 2.46 3hguB1 MET 160 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3hguB1 PHE 161 H 0.10 0.14 0.15 -0.55 8.34 8.18 3hguB1 PHE 161 HA 0.07 0.19 0.75 -0.75 4.62 4.87 3hguB1 PHE 161 HB2 -0.02 0.05 0.09 -0.04 3.15 3.22 3hguB1 PHE 161 HB3 -0.05 -0.04 0.19 -0.04 3.06 3.11 3hguB1 PHE 161 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.15 3hguB1 PHE 161 HE2 0.01 -0.06 -0.18 -0.04 7.38 7.10 3hguB1 PHE 161 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 3hguB1 PHE 162 H 0.05 0.94 0.46 -0.55 8.34 9.24 3hguB1 PHE 162 HA -0.19 0.14 0.99 -0.75 4.62 4.81 3hguB1 PHE 162 HB2 -0.16 0.00 0.15 -0.04 3.15 3.10 3hguB1 PHE 162 HB3 -0.14 0.02 0.01 -0.04 3.06 2.91 3hguB1 PHE 162 HD2 -0.05 0.11 -0.09 -0.04 7.28 7.20 3hguB1 PHE 162 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.22 3hguB1 PHE 162 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 3hguB1 SER 163 H -0.08 0.17 0.18 -0.55 8.46 8.18 3hguB1 SER 163 HA -0.23 0.00 0.85 -0.75 4.49 4.35 3hguB1 SER 163 HB2 -0.19 0.00 -0.11 -0.04 3.95 3.61 3hguB1 SER 163 HB3 -0.04 0.00 0.01 -0.04 3.93 3.86 3hguB1 ILE 164 H -0.03 0.36 0.22 -0.55 8.25 8.25 3hguB1 ILE 164 HA -0.02 0.18 0.61 -0.75 4.18 4.19 3hguB1 ILE 164 HB -0.08 0.02 0.06 -0.04 1.89 1.85 3hguB1 ILE 164 HG12 -0.03 -0.05 -0.09 -0.04 1.49 1.28 3hguB1 ILE 164 HG13 -0.02 -0.04 -0.63 -0.04 1.21 0.48 3hguB1 ILE 164 HG23 -0.06 0.02 -0.28 -0.04 0.93 0.56 3hguB1 ILE 164 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.68 3hguB1 ASP 165 H -0.02 0.18 0.10 -0.55 8.40 8.11 3hguB1 ASP 165 HA 0.06 0.10 0.79 -0.75 4.63 4.82 3hguB1 ASP 165 HB2 0.05 0.02 0.13 -0.04 2.71 2.87 3hguB1 ASP 165 HB3 0.11 -0.02 -0.08 -0.04 2.70 2.67 3hguB1 ILE 166 H 0.10 0.25 0.06 -0.55 8.25 8.11 3hguB1 ILE 166 HA 0.25 0.10 0.59 -0.75 4.18 4.36 3hguB1 ILE 166 HB 0.05 0.15 -0.37 -0.04 1.89 1.68 3hguB1 ILE 166 HG12 0.11 -0.09 -0.38 -0.04 1.49 1.09 3hguB1 ILE 166 HG13 0.24 -0.02 -0.13 -0.04 1.21 1.26 3hguB1 ILE 166 HG23 0.05 0.01 -0.42 -0.04 0.93 0.53 3hguB1 ILE 166 HD13 0.06 0.01 -0.15 -0.04 0.88 0.75 3hguB1 ASP 167 H 0.43 0.23 -0.01 -0.55 8.40 8.50 3hguB1 ASP 167 HA 0.13 0.25 0.86 -0.75 4.63 5.11 3hguB1 ASP 167 HB2 0.11 0.10 -0.02 -0.04 2.71 2.86 3hguB1 ASP 167 HB3 0.09 0.01 0.17 -0.04 2.70 2.93 3hguB1 PRO 168 HA 0.04 0.08 0.42 -0.51 4.44 4.47 3hguB1 PRO 168 HB2 -0.07 0.05 0.02 -0.04 2.28 2.23 3hguB1 PRO 168 HB3 -0.08 0.06 0.07 -0.04 2.02 2.03 3hguB1 PRO 168 HG2 -0.07 0.02 0.08 -0.04 2.03 2.01 3hguB1 PRO 168 HG3 -0.65 0.08 0.07 -0.04 2.03 1.49 3hguB1 PRO 168 HD2 0.08 0.13 0.29 -0.04 3.68 4.14 3hguB1 PRO 168 HD3 -0.01 0.24 -0.02 -0.04 3.65 3.82 3hguB1 ARG 169 H 0.10 0.14 -0.22 -0.55 8.46 7.93 3hguB1 ARG 169 HA 0.04 0.12 0.44 -0.75 4.34 4.19 3hguB1 ARG 169 HB2 0.12 -0.03 0.04 -0.04 1.90 1.99 3hguB1 ARG 169 HB3 0.08 0.09 -0.01 -0.04 1.80 1.92 3hguB1 ARG 169 HG2 0.08 0.09 0.00 -0.04 1.67 1.80 3hguB1 ARG 169 HG3 0.15 -0.10 -0.01 -0.04 1.67 1.68 3hguB1 ARG 169 HD2 0.11 -0.03 -0.01 -0.04 3.22 3.25 3hguB1 ARG 169 HD3 0.06 0.07 -0.02 -0.04 3.22 3.28 3hguB1 TRP 170 H 0.21 0.07 -0.19 -0.55 7.97 7.52 3hguB1 TRP 170 HA -0.09 0.10 0.50 -0.75 4.62 4.37 3hguB1 TRP 170 HB2 -0.13 0.00 0.08 -0.04 3.23 3.14 3hguB1 TRP 170 HB3 -0.31 0.10 0.10 -0.04 3.23 3.08 3hguB1 TRP 170 HD1 -1.42 -0.01 -0.13 -0.04 7.22 5.62 3hguB1 TRP 170 HE1 -0.15 0.01 -0.07 -0.04 10.20 9.95 3hguB1 TRP 170 HE3 -0.07 -0.01 0.00 -0.04 7.59 7.48 3hguB1 TRP 170 HZ2 -0.02 -0.00 -0.03 -0.04 7.44 7.34 3hguB1 TRP 170 HZ3 -0.03 0.04 -0.02 -0.04 7.13 7.07 3hguB1 TRP 170 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.13 3hguB1 VAL 171 H -0.02 0.34 -0.24 -0.55 8.24 7.78 3hguB1 VAL 171 HA -0.28 0.03 0.39 -0.75 4.13 3.51 3hguB1 VAL 171 HB -0.01 0.11 0.17 -0.04 2.12 2.35 3hguB1 VAL 171 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 3hguB1 VAL 171 HG23 0.08 0.05 -0.00 -0.04 0.95 1.04 3hguB1 LYS 172 H -0.05 0.51 -0.05 -0.55 8.42 8.28 3hguB1 LYS 172 HA -0.07 -0.01 0.39 -0.75 4.32 3.87 3hguB1 LYS 172 HB2 -0.02 0.06 0.20 -0.04 1.87 2.07 3hguB1 LYS 172 HB3 -0.03 0.02 0.03 -0.04 1.79 1.77 3hguB1 LYS 172 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 3hguB1 LYS 172 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.42 3hguB1 LYS 172 HD2 0.00 -0.07 -0.01 -0.04 1.69 1.57 3hguB1 LYS 172 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3hguB1 LYS 172 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 3hguB1 LYS 172 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 3hguB1 ARG 173 H -0.11 0.75 -0.06 -0.55 8.46 8.49 3hguB1 ARG 173 HA -0.11 0.02 0.41 -0.75 4.34 3.91 3hguB1 ARG 173 HB2 -0.04 0.02 0.11 -0.04 1.90 1.94 3hguB1 ARG 173 HB3 -0.21 0.02 0.14 -0.04 1.80 1.71 3hguB1 ARG 173 HG2 -0.21 -0.01 -0.18 -0.04 1.67 1.23 3hguB1 ARG 173 HG3 -0.07 0.00 0.04 -0.04 1.67 1.60 3hguB1 ARG 173 HD2 0.12 -0.04 -0.03 -0.04 3.22 3.23 3hguB1 ARG 173 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 3hguB1 SER 174 H -0.45 0.51 -0.36 -0.55 8.46 7.62 3hguB1 SER 174 HA -0.43 0.03 0.47 -0.75 4.49 3.81 3hguB1 SER 174 HB2 -0.52 0.11 0.19 -0.04 3.95 3.69 3hguB1 SER 174 HB3 -0.38 -0.07 -0.01 -0.04 3.93 3.43 3hguB1 LEU 175 H -0.18 0.60 0.08 -0.55 8.37 8.33 3hguB1 LEU 175 HA -0.09 -0.00 0.52 -0.75 4.35 4.02 3hguB1 LEU 175 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.60 3hguB1 LEU 175 HB3 -0.06 -0.06 0.05 -0.04 1.64 1.53 3hguB1 LEU 175 HG -0.08 0.18 0.05 -0.04 1.64 1.76 3hguB1 LEU 175 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.78 3hguB1 LEU 175 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 3hguB1 SER 176 H -0.11 0.53 -0.20 -0.55 8.46 8.13 3hguB1 SER 176 HA -0.05 0.04 0.54 -0.75 4.49 4.27 3hguB1 SER 176 HB2 -0.05 -0.07 0.09 -0.04 3.95 3.88 3hguB1 SER 176 HB3 -0.08 0.23 0.15 -0.04 3.93 4.19 3hguB1 GLU 177 H -0.12 0.29 -0.41 -0.55 8.60 7.82 3hguB1 GLU 177 HA -0.06 0.15 0.75 -0.75 4.29 4.38 3hguB1 GLU 177 HB2 -0.13 0.06 0.18 -0.04 2.09 2.15 3hguB1 GLU 177 HB3 -0.07 -0.07 0.20 -0.04 1.99 2.00 3hguB1 GLU 177 HG2 -0.06 -0.02 0.05 -0.04 2.34 2.27 3hguB1 GLU 177 HG3 -0.10 0.17 0.05 -0.04 2.34 2.41 3hguB1 GLY 178 H -0.06 0.40 -0.57 -0.55 8.43 7.65 3hguB1 GLY 178 HA2 -0.04 0.07 0.30 -0.51 4.01 3.83 3hguB1 GLY 178 HA3 -0.03 0.04 0.42 -0.51 4.01 3.93 3hguB1 ASP 179 H -0.09 0.44 -0.29 -0.55 8.40 7.91 3hguB1 ASP 179 HA -0.04 0.08 0.53 -0.75 4.63 4.44 3hguB1 ASP 179 HB2 -0.08 0.15 0.03 -0.04 2.71 2.76 3hguB1 ASP 179 HB3 -0.14 0.13 0.21 -0.04 2.70 2.86 3hguB1 THR 180 H -0.02 0.41 0.21 -0.55 8.28 8.33 3hguB1 THR 180 HA -0.02 0.07 0.36 -0.75 4.39 4.05 3hguB1 THR 180 HB 0.01 0.00 0.03 -0.04 4.32 4.33 3hguB1 THR 180 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 3hguB1 ALA 181 H 0.00 0.14 -0.06 -0.55 8.40 7.93 3hguB1 ALA 181 HA 0.04 0.14 0.64 -0.75 4.34 4.40 3hguB1 ALA 181 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 3hguB1 THR 182 H 0.01 0.17 -0.22 -0.55 8.28 7.70 3hguB1 THR 182 HA 0.13 0.08 0.43 -0.75 4.39 4.27 3hguB1 THR 182 HB -0.07 0.19 0.10 -0.04 4.32 4.49 3hguB1 THR 182 HG23 0.07 0.00 -0.10 -0.04 1.22 1.14 3hguB1 VAL 183 H 0.00 0.29 -0.17 -0.55 8.24 7.80 3hguB1 VAL 183 HA 0.06 0.03 0.38 -0.75 4.13 3.84 3hguB1 VAL 183 HB 0.01 0.07 0.09 -0.04 2.12 2.25 3hguB1 VAL 183 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 3hguB1 VAL 183 HG23 -0.08 0.08 -0.06 -0.04 0.95 0.85 3hguB1 ARG 184 H 0.08 0.44 -0.28 -0.55 8.46 8.14 3hguB1 ARG 184 HA 0.14 0.03 0.44 -0.75 4.34 4.20 3hguB1 ARG 184 HB2 0.08 0.05 0.14 -0.04 1.90 2.13 3hguB1 ARG 184 HB3 0.09 0.10 0.19 -0.04 1.80 2.13 3hguB1 ARG 184 HG2 0.14 -0.01 -0.26 -0.04 1.67 1.49 3hguB1 ARG 184 HG3 0.19 -0.02 0.00 -0.04 1.67 1.80 3hguB1 ARG 184 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 3hguB1 ARG 184 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 3hguB1 LYS 185 H 0.13 0.56 -0.07 -0.55 8.42 8.48 3hguB1 LYS 185 HA 0.14 0.03 0.42 -0.75 4.32 4.16 3hguB1 LYS 185 HB2 0.12 0.21 0.20 -0.04 1.87 2.36 3hguB1 LYS 185 HB3 0.17 0.01 -0.01 -0.04 1.79 1.92 3hguB1 LYS 185 HG2 0.08 -0.03 0.06 -0.04 1.46 1.53 3hguB1 LYS 185 HG3 0.07 0.01 0.03 -0.04 1.46 1.53 3hguB1 LYS 185 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.69 3hguB1 LYS 185 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.69 3hguB1 LYS 185 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 3hguB1 LYS 185 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 3hguB1 TYR 186 H 0.29 0.68 -0.22 -0.55 8.29 8.49 3hguB1 TYR 186 HA 0.21 0.02 0.44 -0.75 4.56 4.47 3hguB1 TYR 186 HB2 0.29 0.08 0.07 -0.04 3.06 3.46 3hguB1 TYR 186 HB3 0.16 0.04 0.09 -0.04 2.98 3.22 3hguB1 TYR 186 HD2 0.20 0.04 -0.10 -0.04 7.15 7.24 3hguB1 TYR 186 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.82 3hguB1 THR 187 H 0.19 0.68 -0.07 -0.55 8.28 8.52 3hguB1 THR 187 HA 0.02 -0.05 0.44 -0.75 4.39 4.05 3hguB1 THR 187 HB -0.01 0.15 0.19 -0.04 4.32 4.61 3hguB1 THR 187 HG23 -0.18 -0.03 -0.14 -0.04 1.22 0.83 3hguB1 HIS 188 H 0.15 0.52 -0.22 -0.55 8.41 8.32 3hguB1 HIS 188 HA -0.00 0.01 0.57 -0.75 4.63 4.45 3hguB1 HIS 188 HB2 0.04 0.11 0.12 -0.04 3.26 3.49 3hguB1 HIS 188 HB3 0.02 -0.03 0.03 -0.04 3.20 3.18 3hguB1 HIS 188 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.92 3hguB1 HIS 188 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 3hguB1 HIS 189 H 0.12 0.49 -0.14 -0.55 8.41 8.33 3hguB1 HIS 189 HA -0.05 0.01 0.57 -0.75 4.63 4.41 3hguB1 HIS 189 HB2 -0.07 0.00 0.14 -0.04 3.26 3.29 3hguB1 HIS 189 HB3 -0.30 0.20 0.27 -0.04 3.20 3.33 3hguB1 HIS 189 HD2 -1.07 -0.02 -0.03 -0.04 6.97 5.80 3hguB1 HIS 189 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 3hguB1 LEU 190 H -0.21 0.48 -0.18 -0.55 8.37 7.91 3hguB1 LEU 190 HA -0.34 0.05 0.53 -0.75 4.35 3.83 3hguB1 LEU 190 HB2 -0.11 0.17 0.17 -0.04 1.64 1.84 3hguB1 LEU 190 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 3hguB1 LEU 190 HG -0.28 0.29 0.07 -0.04 1.64 1.68 3hguB1 LEU 190 HD13 0.13 -0.04 -0.04 -0.04 0.93 0.94 3hguB1 LEU 190 HD23 -0.18 -0.05 0.00 -0.04 0.89 0.62 3hguB1 VAL 191 H -0.10 0.47 -0.04 -0.55 8.24 8.02 3hguB1 VAL 191 HA -0.07 -0.01 0.37 -0.75 4.13 3.67 3hguB1 VAL 191 HB -0.02 0.10 0.18 -0.04 2.12 2.34 3hguB1 VAL 191 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 3hguB1 VAL 191 HG23 -0.16 0.08 0.08 -0.04 0.95 0.91 3hguB1 ASP 192 H -0.04 0.64 -0.18 -0.55 8.40 8.27 3hguB1 ASP 192 HA -0.01 0.01 0.38 -0.75 4.63 4.25 3hguB1 ASP 192 HB2 -0.04 0.12 0.20 -0.04 2.71 2.95 3hguB1 ASP 192 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 3hguB1 GLN 193 H -0.16 0.45 -0.22 -0.55 8.47 8.00 3hguB1 GLN 193 HA -0.07 0.02 0.45 -0.75 4.36 4.00 3hguB1 GLN 193 HB2 -0.18 0.12 0.18 -0.04 2.15 2.23 3hguB1 GLN 193 HB3 -0.10 -0.07 0.05 -0.04 2.02 1.85 3hguB1 GLN 193 HG2 -0.13 -0.06 0.08 -0.04 2.40 2.25 3hguB1 GLN 193 HG3 -0.35 0.28 0.15 -0.04 2.39 2.43 3hguB1 GLN 193 HE21 -0.29 0.42 0.13 -0.04 6.97 7.19 3hguB1 GLN 193 HE22 -1.00 0.06 -0.14 -0.04 7.69 6.57 3hguB1 VAL 194 H -0.09 0.58 -0.09 -0.55 8.24 8.09 3hguB1 VAL 194 HA -0.07 -0.00 0.41 -0.75 4.13 3.71 3hguB1 VAL 194 HB -0.06 0.08 0.13 -0.04 2.12 2.23 3hguB1 VAL 194 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 3hguB1 VAL 194 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 3hguB1 GLN 195 H -0.05 0.77 -0.08 -0.55 8.47 8.56 3hguB1 GLN 195 HA -0.04 -0.01 0.37 -0.75 4.36 3.92 3hguB1 GLN 195 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 3hguB1 GLN 195 HB3 -0.03 0.14 0.16 -0.04 2.02 2.25 3hguB1 GLN 195 HG2 -0.02 0.03 -0.28 -0.04 2.40 2.08 3hguB1 GLN 195 HG3 -0.02 -0.05 -0.04 -0.04 2.39 2.24 3hguB1 GLN 195 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 3hguB1 GLN 195 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.59 3hguB1 ASN 196 H -0.05 0.46 -0.23 -0.55 8.53 8.16 3hguB1 ASN 196 HA -0.03 -0.01 0.31 -0.75 4.76 4.27 3hguB1 ASN 196 HB2 -0.04 0.11 0.20 -0.04 2.88 3.12 3hguB1 ASN 196 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.69 3hguB1 ASN 196 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.88 3hguB1 ASN 196 HD22 -0.02 -0.04 0.00 -0.04 7.74 7.64 3hguB1 THR 197 H -0.07 0.42 -0.13 -0.55 8.28 7.96 3hguB1 THR 197 HA -0.11 -0.01 0.44 -0.75 4.39 3.97 3hguB1 THR 197 HB -0.12 0.07 0.07 -0.04 4.32 4.30 3hguB1 THR 197 HG23 -0.37 -0.01 -0.15 -0.04 1.22 0.65 3hguB1 LEU 198 H -0.10 0.59 -0.04 -0.55 8.37 8.26 3hguB1 LEU 198 HA -0.15 0.02 0.45 -0.75 4.35 3.93 3hguB1 LEU 198 HB2 -0.07 0.04 0.11 -0.04 1.64 1.68 3hguB1 LEU 198 HB3 -0.08 -0.01 -0.05 -0.04 1.64 1.46 3hguB1 LEU 198 HG -0.09 0.10 -0.01 -0.04 1.64 1.60 3hguB1 LEU 198 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.68 3hguB1 LEU 198 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 3hguB1 MET 199 H -0.07 0.52 -0.23 -0.55 8.47 8.15 3hguB1 MET 199 HA -0.05 0.07 0.47 -0.75 4.52 4.26 3hguB1 MET 199 HB2 -0.04 0.06 0.09 -0.04 2.15 2.23 3hguB1 MET 199 HB3 -0.03 -0.08 0.03 -0.04 2.03 1.90 3hguB1 MET 199 HG2 -0.04 0.23 0.04 -0.04 2.63 2.83 3hguB1 MET 199 HG3 -0.03 -0.12 -0.05 -0.04 2.56 2.32 3hguB1 MET 199 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 3hguB1 ASN 200 H -0.07 0.33 -0.11 -0.55 8.53 8.13 3hguB1 ASN 200 HA -0.04 0.09 0.55 -0.75 4.76 4.61 3hguB1 ASN 200 HB2 -0.04 0.14 0.13 -0.04 2.88 3.07 3hguB1 ASN 200 HB3 -0.02 -0.10 0.03 -0.04 2.79 2.66 3hguB1 ASN 200 HD21 -0.01 -0.09 -0.00 -0.04 7.03 6.89 3hguB1 ASN 200 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 3hguB1 GLN 201 H -0.14 0.60 -0.01 -0.55 8.47 8.38 3hguB1 GLN 201 HA -0.07 0.11 0.82 -0.75 4.36 4.47 3hguB1 GLN 201 HB2 -0.46 0.07 -0.03 -0.04 2.15 1.69 3hguB1 GLN 201 HB3 -0.27 -0.06 -0.02 -0.04 2.02 1.63 3hguB1 GLN 201 HG2 -0.02 -0.06 -0.37 -0.04 2.40 1.91 3hguB1 GLN 201 HG3 0.13 -0.07 -0.08 -0.04 2.39 2.33 3hguB1 GLN 201 HE21 0.06 -0.05 0.01 -0.04 6.97 6.95 3hguB1 GLN 201 HE22 0.04 -0.02 -0.07 -0.04 7.69 7.60 3hguB1 ASP 202 H -0.08 0.08 0.08 -0.55 8.40 7.94 3hguB1 ASP 202 HA -0.10 0.21 0.58 -0.75 4.63 4.56 3hguB1 ASP 202 HB2 -0.05 0.00 0.06 -0.04 2.71 2.69 3hguB1 ASP 202 HB3 -0.03 -0.09 0.21 -0.04 2.70 2.75 3hguB1 ILE 203 H -0.15 0.35 0.17 -0.55 8.25 8.07 3hguB1 ILE 203 HA -0.15 0.03 0.61 -0.75 4.18 3.91 3hguB1 ILE 203 HB -0.16 0.05 0.03 -0.04 1.89 1.77 3hguB1 ILE 203 HG12 -0.30 0.29 -0.27 -0.04 1.49 1.17 3hguB1 ILE 203 HG13 -0.28 -0.10 -0.26 -0.04 1.21 0.53 3hguB1 ILE 203 HG23 -0.11 -0.05 -0.24 -0.04 0.93 0.49 3hguB1 ILE 203 HD13 -0.72 -0.02 -0.42 -0.04 0.88 -0.32 3hguB1 ARG 204 H -0.12 0.44 0.25 -0.55 8.46 8.47 3hguB1 ARG 204 HA -0.33 0.44 0.86 -0.75 4.34 4.55 3hguB1 ARG 204 HB2 -0.26 -0.05 -0.01 -0.04 1.90 1.53 3hguB1 ARG 204 HB3 -0.79 0.01 -0.20 -0.04 1.80 0.78 3hguB1 ARG 204 HG2 -0.53 0.03 -0.26 -0.04 1.67 0.87 3hguB1 ARG 204 HG3 -1.01 -0.17 0.02 -0.04 1.67 0.47 3hguB1 ARG 204 HD2 -0.22 -0.05 0.07 -0.04 3.22 2.99 3hguB1 ARG 204 HD3 -0.26 0.41 0.21 -0.04 3.22 3.53 3hguB1 PHE 205 H -0.03 0.40 0.24 -0.55 8.34 8.40 3hguB1 PHE 205 HA -0.08 0.30 1.09 -0.75 4.62 5.18 3hguB1 PHE 205 HB2 -0.04 -0.11 -0.04 -0.04 3.15 2.92 3hguB1 PHE 205 HB3 -0.06 -0.01 -0.10 -0.04 3.06 2.85 3hguB1 PHE 205 HD2 -0.05 -0.01 -0.29 -0.04 7.28 6.89 3hguB1 PHE 205 HE2 -0.01 0.06 -0.19 -0.04 7.38 7.20 3hguB1 PHE 205 HZ 0.05 0.34 -0.36 -0.04 7.32 7.30 3hguB1 LEU 206 H 0.01 0.73 0.36 -0.55 8.37 8.93 3hguB1 LEU 206 HA -0.01 0.29 1.10 -0.75 4.35 4.97 3hguB1 LEU 206 HB2 -0.06 0.04 -0.12 -0.04 1.64 1.45 3hguB1 LEU 206 HB3 -0.07 0.03 0.08 -0.04 1.64 1.64 3hguB1 LEU 206 HG -0.03 -0.09 -0.39 -0.04 1.64 1.09 3hguB1 LEU 206 HD13 -0.05 0.04 -0.01 -0.04 0.93 0.88 3hguB1 LEU 206 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.66 3hguB1 VAL 207 H -0.00 0.61 0.37 -0.55 8.24 8.67 3hguB1 VAL 207 HA 0.01 0.27 1.04 -0.75 4.13 4.70 3hguB1 VAL 207 HB 0.03 -0.17 0.13 -0.04 2.12 2.08 3hguB1 VAL 207 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.81 3hguB1 VAL 207 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 3hguB1 THR 208 H 0.02 0.71 0.31 -0.55 8.28 8.77 3hguB1 THR 208 HA 0.02 0.18 0.59 -0.75 4.39 4.42 3hguB1 THR 208 HB -0.01 0.10 -0.28 -0.04 4.32 4.10 3hguB1 THR 208 HG23 0.02 0.02 -0.17 -0.04 1.22 1.04 3hguB1 THR 209 H 0.02 0.16 0.22 -0.55 8.28 8.13 3hguB1 THR 209 HA 0.05 0.24 0.92 -0.75 4.39 4.84 3hguB1 THR 209 HB 0.04 0.08 0.14 -0.04 4.32 4.54 3hguB1 THR 209 HG23 0.04 0.02 -0.15 -0.04 1.22 1.08 3hguB1 PRO 210 HA 0.05 0.07 0.45 -0.51 4.44 4.50 3hguB1 PRO 210 HB2 0.03 0.10 0.10 -0.04 2.28 2.46 3hguB1 PRO 210 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 3hguB1 PRO 210 HG2 0.05 0.14 -0.03 -0.04 2.03 2.15 3hguB1 PRO 210 HG3 0.07 0.01 0.04 -0.04 2.03 2.11 3hguB1 PRO 210 HD2 0.05 0.12 0.21 -0.04 3.68 4.02 3hguB1 PRO 210 HD3 0.07 0.18 0.20 -0.04 3.65 4.06 3hguB1 PRO 211 HA 0.00 0.11 0.38 -0.51 4.44 4.42 3hguB1 PRO 211 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 3hguB1 PRO 211 HB3 0.00 0.06 0.05 -0.04 2.02 2.10 3hguB1 PRO 211 HG2 0.02 0.04 0.03 -0.04 2.03 2.08 3hguB1 PRO 211 HG3 0.02 0.09 0.04 -0.04 2.03 2.13 3hguB1 PRO 211 HD2 0.02 0.01 -0.08 -0.04 3.68 3.60 3hguB1 PRO 211 HD3 0.03 0.17 0.11 -0.04 3.65 3.92 3hguB1 VAL 212 H 0.00 0.15 -0.25 -0.55 8.24 7.59 3hguB1 VAL 212 HA -0.06 0.10 0.54 -0.75 4.13 3.95 3hguB1 VAL 212 HB -0.01 -0.04 0.18 -0.04 2.12 2.21 3hguB1 VAL 212 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 3hguB1 VAL 212 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 3hguB1 LEU 213 H 0.02 0.53 0.02 -0.55 8.37 8.39 3hguB1 LEU 213 HA 0.02 0.04 0.25 -0.75 4.35 3.90 3hguB1 LEU 213 HB2 0.05 -0.02 -0.03 -0.04 1.64 1.60 3hguB1 LEU 213 HB3 0.06 0.02 0.03 -0.04 1.64 1.71 3hguB1 LEU 213 HG 0.09 0.01 -0.29 -0.04 1.64 1.41 3hguB1 LEU 213 HD13 0.08 0.00 -0.08 -0.04 0.93 0.89 3hguB1 LEU 213 HD23 0.22 0.00 -0.15 -0.04 0.89 0.92 3hguB1 ARG 214 H 0.02 0.60 -0.20 -0.55 8.46 8.32 3hguB1 ARG 214 HA 0.03 0.02 0.33 -0.75 4.34 3.97 3hguB1 ARG 214 HB2 0.02 0.14 0.10 -0.04 1.90 2.11 3hguB1 ARG 214 HB3 0.00 0.07 -0.00 -0.04 1.80 1.83 3hguB1 ARG 214 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.55 3hguB1 ARG 214 HG3 0.02 0.00 0.00 -0.04 1.67 1.65 3hguB1 ARG 214 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.13 3hguB1 ARG 214 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 3hguB1 GLU 215 H -0.02 0.33 -0.31 -0.55 8.60 8.06 3hguB1 GLU 215 HA 0.04 0.08 0.53 -0.75 4.29 4.18 3hguB1 GLU 215 HB2 -0.10 0.04 0.10 -0.04 2.09 2.09 3hguB1 GLU 215 HB3 0.02 -0.04 0.05 -0.04 1.99 1.97 3hguB1 GLU 215 HG2 -0.08 0.31 0.14 -0.04 2.34 2.67 3hguB1 GLU 215 HG3 -0.37 -0.07 0.01 -0.04 2.34 1.86 3hguB1 LEU 216 H -0.00 0.54 -0.04 -0.55 8.37 8.32 3hguB1 LEU 216 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 3hguB1 LEU 216 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 3hguB1 LEU 216 HB3 0.01 0.06 -0.10 -0.04 1.64 1.57 3hguB1 LEU 216 HG -0.01 0.02 -0.08 -0.04 1.64 1.53 3hguB1 LEU 216 HD13 -0.02 -0.04 -0.00 -0.04 0.93 0.83 3hguB1 LEU 216 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.67 3hguB1 LEU 217 H 0.03 0.48 -0.31 -0.55 8.37 8.03 3hguB1 LEU 217 HA 0.03 0.04 0.35 -0.75 4.35 4.02 3hguB1 LEU 217 HB2 0.05 0.11 0.02 -0.04 1.64 1.78 3hguB1 LEU 217 HB3 0.06 -0.03 0.05 -0.04 1.64 1.67 3hguB1 LEU 217 HG 0.05 0.18 -0.01 -0.04 1.64 1.83 3hguB1 LEU 217 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.84 3hguB1 LEU 217 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.79 3hguB1 LYS 218 H 0.03 0.42 -0.62 -0.55 8.42 7.69 3hguB1 LYS 218 HA 0.03 0.10 0.63 -0.75 4.32 4.33 3hguB1 LYS 218 HB2 0.05 0.13 0.12 -0.04 1.87 2.14 3hguB1 LYS 218 HB3 0.04 -0.09 0.17 -0.04 1.79 1.87 3hguB1 LYS 218 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 3hguB1 LYS 218 HG3 0.04 0.21 0.00 -0.04 1.46 1.67 3hguB1 LYS 218 HD2 0.07 -0.03 0.02 -0.04 1.69 1.71 3hguB1 LYS 218 HD3 0.04 -0.05 0.01 -0.04 1.68 1.63 3hguB1 LYS 218 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.90 3hguB1 LYS 218 HE3 0.03 0.10 -0.16 -0.04 2.99 2.93 3hguB1 ARG 219 H 0.02 0.44 -0.37 -0.55 8.46 8.00 3hguB1 ARG 219 HA 0.01 0.19 0.89 -0.75 4.34 4.68 3hguB1 ARG 219 HB2 0.01 0.13 0.22 -0.04 1.90 2.21 3hguB1 ARG 219 HB3 0.01 -0.12 0.07 -0.04 1.80 1.72 3hguB1 ARG 219 HG2 0.02 0.00 -0.06 -0.04 1.67 1.60 3hguB1 ARG 219 HG3 0.04 0.04 -0.31 -0.04 1.67 1.39 3hguB1 ARG 219 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3hguB1 ARG 219 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 3hguB1 PRO 220 HA 0.01 0.11 0.27 -0.51 4.44 4.32 3hguB1 PRO 220 HB2 0.00 0.00 0.03 -0.04 2.28 2.28 3hguB1 PRO 220 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 3hguB1 PRO 220 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 3hguB1 PRO 220 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3hguB1 PRO 220 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 3hguB1 PRO 220 HD3 0.01 0.38 0.12 -0.04 3.65 4.12 3hguB1 GLU 221 H -0.00 0.11 -0.19 -0.55 8.60 7.97 3hguB1 GLU 221 HA -0.01 0.09 0.42 -0.75 4.29 4.04 3hguB1 GLU 221 HB2 -0.01 0.06 0.06 -0.04 2.09 2.15 3hguB1 GLU 221 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 3hguB1 GLU 221 HG2 -0.01 -0.07 -0.02 -0.04 2.34 2.20 3hguB1 GLU 221 HG3 -0.01 0.08 -0.28 -0.04 2.34 2.09 3hguB1 VAL 222 H -0.00 0.22 -0.17 -0.55 8.24 7.73 3hguB1 VAL 222 HA -0.02 0.07 0.42 -0.75 4.13 3.85 3hguB1 VAL 222 HB -0.00 0.26 0.17 -0.04 2.12 2.51 3hguB1 VAL 222 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 3hguB1 VAL 222 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.89 3hguB1 VAL 223 H 0.00 0.48 -0.07 -0.55 8.24 8.11 3hguB1 VAL 223 HA 0.01 0.00 0.45 -0.75 4.13 3.84 3hguB1 VAL 223 HB 0.01 0.07 0.08 -0.04 2.12 2.23 3hguB1 VAL 223 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 3hguB1 VAL 223 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 3hguB1 LEU 224 H -0.01 0.45 -0.18 -0.55 8.37 8.08 3hguB1 LEU 224 HA -0.01 0.04 0.38 -0.75 4.35 4.00 3hguB1 LEU 224 HB2 -0.01 0.07 0.16 -0.04 1.64 1.81 3hguB1 LEU 224 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.57 3hguB1 LEU 224 HG -0.00 0.11 0.08 -0.04 1.64 1.79 3hguB1 LEU 224 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.82 3hguB1 LEU 224 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 3hguB1 GLN 225 H -0.02 0.46 -0.14 -0.55 8.47 8.23 3hguB1 GLN 225 HA -0.04 0.02 0.46 -0.75 4.36 4.05 3hguB1 GLN 225 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.18 3hguB1 GLN 225 HB3 -0.04 0.02 0.14 -0.04 2.02 2.11 3hguB1 GLN 225 HG2 -0.06 0.02 -0.28 -0.04 2.40 2.04 3hguB1 GLN 225 HG3 -0.06 -0.04 -0.24 -0.04 2.39 2.00 3hguB1 GLN 225 HE21 -0.05 -0.04 0.02 -0.04 6.97 6.85 3hguB1 GLN 225 HE22 -0.06 -0.06 0.08 -0.04 7.69 7.61 3hguB1 MET 226 H -0.03 0.71 -0.05 -0.55 8.47 8.56 3hguB1 MET 226 HA -0.06 -0.00 0.46 -0.75 4.52 4.17 3hguB1 MET 226 HB2 -0.01 0.09 0.10 -0.04 2.15 2.29 3hguB1 MET 226 HB3 -0.03 -0.05 -0.06 -0.04 2.03 1.86 3hguB1 MET 226 HG2 -0.05 -0.05 -0.05 -0.04 2.63 2.44 3hguB1 MET 226 HG3 -0.03 0.22 0.00 -0.04 2.56 2.71 3hguB1 MET 226 HE3 0.01 -0.01 -0.41 -0.04 2.10 1.65 3hguB1 LYS 227 H -0.02 0.65 -0.03 -0.55 8.42 8.47 3hguB1 LYS 227 HA -0.01 -0.02 0.45 -0.75 4.32 3.99 3hguB1 LYS 227 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 3hguB1 LYS 227 HB3 -0.02 -0.06 -0.04 -0.04 1.79 1.64 3hguB1 LYS 227 HG2 -0.00 -0.01 0.14 -0.04 1.46 1.55 3hguB1 LYS 227 HG3 0.00 0.01 0.08 -0.04 1.46 1.51 3hguB1 LYS 227 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 3hguB1 LYS 227 HD3 -0.01 -0.09 -0.06 -0.04 1.68 1.49 3hguB1 LYS 227 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3hguB1 LYS 227 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 3hguB1 GLN 228 H -0.03 0.37 -0.37 -0.55 8.47 7.89 3hguB1 GLN 228 HA -0.03 -0.01 0.48 -0.75 4.36 4.05 3hguB1 GLN 228 HB2 -0.03 -0.02 0.11 -0.04 2.15 2.17 3hguB1 GLN 228 HB3 -0.04 0.13 0.18 -0.04 2.02 2.25 3hguB1 GLN 228 HG2 -0.03 -0.09 0.00 -0.04 2.40 2.24 3hguB1 GLN 228 HG3 -0.04 0.01 -0.10 -0.04 2.39 2.22 3hguB1 GLN 228 HE21 -0.03 -0.06 0.04 -0.04 6.97 6.88 3hguB1 GLN 228 HE22 -0.03 0.01 0.02 -0.04 7.69 7.64 3hguB1 SER 229 H -0.06 0.27 -0.09 -0.55 8.46 8.03 3hguB1 SER 229 HA -0.09 0.14 0.75 -0.75 4.49 4.54 3hguB1 SER 229 HB2 -0.10 -0.12 0.03 -0.04 3.95 3.72 3hguB1 SER 229 HB3 -0.08 -0.05 0.00 -0.04 3.93 3.76 3hguB1 LEU 230 H -0.09 0.53 0.14 -0.55 8.37 8.40 3hguB1 LEU 230 HA -0.20 0.12 0.44 -0.75 4.35 3.95 3hguB1 LEU 230 HB2 -0.10 0.11 0.08 -0.04 1.64 1.69 3hguB1 LEU 230 HB3 -0.15 -0.09 -0.16 -0.04 1.64 1.19 3hguB1 LEU 230 HG -0.10 -0.00 -0.02 -0.04 1.64 1.48 3hguB1 LEU 230 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.62 3hguB1 LEU 230 HD23 -0.13 0.04 -0.38 -0.04 0.89 0.38 3hguB1 ALA 231 H -0.34 0.54 0.46 -0.55 8.40 8.51 3hguB1 ALA 231 HA -0.11 0.23 0.89 -0.75 4.34 4.59 3hguB1 ALA 231 HB3 -0.25 -0.01 0.14 -0.04 1.41 1.25 3hguB1 GLN 232 H -0.17 0.38 0.25 -0.55 8.47 8.38 3hguB1 GLN 232 HA -0.13 0.23 0.98 -0.75 4.36 4.69 3hguB1 GLN 232 HB2 0.37 -0.09 -0.02 -0.04 2.15 2.36 3hguB1 GLN 232 HB3 0.05 -0.02 -0.11 -0.04 2.02 1.90 3hguB1 GLN 232 HG2 0.08 0.06 -0.10 -0.04 2.40 2.40 3hguB1 GLN 232 HG3 0.20 -0.03 -0.50 -0.04 2.39 2.01 3hguB1 GLN 232 HE21 -0.08 -0.02 -0.14 -0.04 6.97 6.69 3hguB1 GLN 232 HE22 0.07 -0.05 -0.18 -0.04 7.69 7.48 3hguB1 ILE 233 H -0.40 0.80 0.30 -0.55 8.25 8.40 3hguB1 ILE 233 HA -0.14 0.27 0.97 -0.75 4.18 4.53 3hguB1 ILE 233 HB -1.07 0.04 0.04 -0.04 1.89 0.86 3hguB1 ILE 233 HG12 -0.15 -0.04 -0.05 -0.04 1.49 1.21 3hguB1 ILE 233 HG13 -0.31 0.05 -0.34 -0.04 1.21 0.57 3hguB1 ILE 233 HG23 -0.05 -0.05 -0.31 -0.04 0.93 0.49 3hguB1 ILE 233 HD13 -0.17 -0.01 -0.15 -0.04 0.88 0.51 3hguB1 THR 234 H -0.03 0.68 0.35 -0.55 8.28 8.72 3hguB1 THR 234 HA 0.02 0.26 0.94 -0.75 4.39 4.85 3hguB1 THR 234 HB 0.01 -0.09 0.08 -0.04 4.32 4.28 3hguB1 THR 234 HG23 0.04 -0.02 -0.33 -0.04 1.22 0.87 3hguB1 LEU 235 H 0.08 0.73 0.38 -0.55 8.37 9.01 3hguB1 LEU 235 HA 0.07 0.25 0.96 -0.75 4.35 4.87 3hguB1 LEU 235 HB2 0.12 0.01 0.09 -0.04 1.64 1.82 3hguB1 LEU 235 HB3 0.10 -0.02 -0.03 -0.04 1.64 1.65 3hguB1 LEU 235 HG 0.14 0.03 -0.35 -0.04 1.64 1.42 3hguB1 LEU 235 HD13 0.20 -0.00 -0.11 -0.04 0.93 0.98 3hguB1 LEU 235 HD23 0.09 -0.02 -0.36 -0.04 0.89 0.56 3hguB1 GLY 236 H 0.07 0.51 0.42 -0.55 8.43 8.88 3hguB1 GLY 236 HA2 0.13 0.32 0.91 -0.51 4.01 4.85 3hguB1 GLY 236 HA3 0.08 -0.04 0.33 -0.51 4.01 3.87 3hguB1 GLY 237 H 0.10 0.09 0.21 -0.55 8.43 8.29 3hguB1 GLY 237 HA2 0.08 -0.01 0.39 -0.51 4.01 3.96 3hguB1 GLY 237 HA3 0.07 0.12 0.72 -0.51 4.01 4.40 3hguB1 THR 238 H 0.06 0.14 0.09 -0.55 8.28 8.03 3hguB1 THR 238 HA 0.04 0.25 0.80 -0.75 4.39 4.73 3hguB1 THR 238 HB 0.00 0.05 -0.12 -0.04 4.32 4.22 3hguB1 THR 238 HG23 0.13 -0.02 -0.16 -0.04 1.22 1.13 3hguB1 GLU 239 H 0.05 0.12 -0.31 -0.55 8.60 7.92 3hguB1 GLU 239 HA 0.03 0.31 0.86 -0.75 4.29 4.73 3hguB1 GLU 239 HB2 0.03 -0.10 0.07 -0.04 2.09 2.05 3hguB1 GLU 239 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 3hguB1 GLU 239 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 3hguB1 GLU 239 HG3 0.02 0.13 -0.30 -0.04 2.34 2.16 3hguB1 LEU 240 H 0.05 0.22 -0.20 -0.55 8.37 7.89 3hguB1 LEU 240 HA 0.05 0.08 0.54 -0.75 4.35 4.26 3hguB1 LEU 240 HB2 0.08 0.03 0.01 -0.04 1.64 1.72 3hguB1 LEU 240 HB3 0.06 -0.03 -0.19 -0.04 1.64 1.44 3hguB1 LEU 240 HG 0.08 0.00 -0.10 -0.04 1.64 1.59 3hguB1 LEU 240 HD13 0.10 0.02 -0.29 -0.04 0.93 0.72 3hguB1 LEU 240 HD23 0.15 0.01 -0.09 -0.04 0.89 0.91 3hguB1 ASN 241 H 0.03 0.21 0.09 -0.55 8.53 8.32 3hguB1 ASN 241 HA 0.01 0.21 0.86 -0.75 4.76 5.10 3hguB1 ASN 241 HB2 0.01 0.14 -0.02 -0.04 2.88 2.97 3hguB1 ASN 241 HB3 0.01 -0.03 0.17 -0.04 2.79 2.91 3hguB1 ASN 241 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.01 3hguB1 ASN 241 HD22 -0.00 0.08 -0.01 -0.04 7.74 7.77 3hguB1 LEU 242 H 0.01 0.27 0.01 -0.55 8.37 8.12 3hguB1 LEU 242 HA 0.00 0.07 0.17 -0.75 4.35 3.84 3hguB1 LEU 242 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.53 3hguB1 LEU 242 HB3 0.00 0.03 0.02 -0.04 1.64 1.66 3hguB1 LEU 242 HG -0.01 0.08 -0.31 -0.04 1.64 1.36 3hguB1 LEU 242 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.71 3hguB1 LEU 242 HD23 -0.00 -0.01 -0.50 -0.04 0.89 0.34 3hguB1 ASP 243 H 0.00 0.08 -0.13 -0.55 8.40 7.80 3hguB1 ASP 243 HA 0.01 0.16 0.37 -0.75 4.63 4.42 3hguB1 ASP 243 HB2 -0.00 -0.08 0.04 -0.04 2.71 2.63 3hguB1 ASP 243 HB3 -0.00 0.06 -0.07 -0.04 2.70 2.65 3hguB1 GLU 244 H 0.00 0.04 -0.29 -0.55 8.60 7.81 3hguB1 GLU 244 HA 0.02 0.08 0.41 -0.75 4.29 4.04 3hguB1 GLU 244 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 3hguB1 GLU 244 HB3 0.01 0.07 0.13 -0.04 1.99 2.16 3hguB1 GLU 244 HG2 0.03 0.02 -0.21 -0.04 2.34 2.13 3hguB1 GLU 244 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 3hguB1 ILE 245 H -0.01 0.45 -0.13 -0.55 8.25 8.01 3hguB1 ILE 245 HA -0.13 0.01 0.29 -0.75 4.18 3.60 3hguB1 ILE 245 HB -0.04 0.09 0.04 -0.04 1.89 1.93 3hguB1 ILE 245 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.44 3hguB1 ILE 245 HG13 0.01 0.09 0.03 -0.04 1.21 1.30 3hguB1 ILE 245 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.63 3hguB1 ILE 245 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.73 3hguB1 LYS 246 H -0.04 0.54 -0.23 -0.55 8.42 8.14 3hguB1 LYS 246 HA -0.14 0.04 0.32 -0.75 4.32 3.79 3hguB1 LYS 246 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 3hguB1 LYS 246 HB3 -0.03 -0.03 -0.06 -0.04 1.79 1.64 3hguB1 LYS 246 HG2 -0.04 0.06 -0.15 -0.04 1.46 1.29 3hguB1 LYS 246 HG3 -0.04 -0.04 -0.05 -0.04 1.46 1.29 3hguB1 LYS 246 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 3hguB1 LYS 246 HD3 -0.01 -0.13 -0.19 -0.04 1.68 1.31 3hguB1 LYS 246 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.85 3hguB1 LYS 246 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 3hguB1 PHE 247 H 0.10 0.57 -0.17 -0.55 8.34 8.29 3hguB1 PHE 247 HA -0.06 0.02 0.51 -0.75 4.62 4.33 3hguB1 PHE 247 HB2 -0.05 -0.00 0.10 -0.04 3.15 3.16 3hguB1 PHE 247 HB3 -0.06 0.09 0.17 -0.04 3.06 3.22 3hguB1 PHE 247 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 3hguB1 PHE 247 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.28 3hguB1 PHE 247 HZ -0.01 0.02 -0.04 -0.04 7.32 7.24 3hguB1 ILE 248 H 0.00 0.55 -0.11 -0.55 8.25 8.14 3hguB1 ILE 248 HA -0.07 -0.04 0.32 -0.75 4.18 3.64 3hguB1 ILE 248 HB -0.28 0.08 0.10 -0.04 1.89 1.75 3hguB1 ILE 248 HG12 0.10 -0.01 -0.03 -0.04 1.49 1.50 3hguB1 ILE 248 HG13 0.12 0.09 0.04 -0.04 1.21 1.42 3hguB1 ILE 248 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 3hguB1 ILE 248 HD13 0.05 -0.04 -0.15 -0.04 0.88 0.70 3hguB1 ALA 249 H -0.47 0.53 -0.17 -0.55 8.40 7.75 3hguB1 ALA 249 HA -0.22 0.13 0.30 -0.75 4.34 3.80 3hguB1 ALA 249 HB3 -0.40 -0.01 0.05 -0.04 1.41 1.01 3hguB1 SER 250 H -0.23 0.37 -0.24 -0.55 8.46 7.81 3hguB1 SER 250 HA -0.10 0.21 0.85 -0.75 4.49 4.70 3hguB1 SER 250 HB2 -0.11 -0.05 0.04 -0.04 3.95 3.79 3hguB1 SER 250 HB3 -0.10 -0.08 0.05 -0.04 3.93 3.76 3hguB1 GLU 251 H -0.43 0.62 0.07 -0.55 8.60 8.31 3hguB1 GLU 251 HA -0.22 0.14 0.60 -0.75 4.29 4.06 3hguB1 GLU 251 HB2 -1.23 0.06 0.08 -0.04 2.09 0.96 3hguB1 GLU 251 HB3 -0.41 -0.05 0.03 -0.04 1.99 1.52 3hguB1 GLU 251 HG2 -0.90 0.00 0.05 -0.04 2.34 1.45 3hguB1 GLU 251 HG3 -0.46 -0.07 0.00 -0.04 2.34 1.77 3hguB1 ILE 252 H -0.19 0.33 0.02 -0.55 8.25 7.86 3hguB1 ILE 252 HA -0.04 0.13 0.66 -0.75 4.18 4.17 3hguB1 ILE 252 HB -0.01 0.02 0.15 -0.04 1.89 2.00 3hguB1 ILE 252 HG12 0.03 0.03 -0.12 -0.04 1.49 1.39 3hguB1 ILE 252 HG13 -0.14 -0.11 -0.24 -0.04 1.21 0.68 3hguB1 ILE 252 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.82 3hguB1 ILE 252 HD13 0.21 -0.02 -0.07 -0.04 0.88 0.96 3hguB1 LEU 253 H -0.01 0.61 0.08 -0.55 8.37 8.51 3hguB1 LEU 253 HA 0.04 0.21 0.86 -0.75 4.35 4.71 3hguB1 LEU 253 HB2 0.35 -0.01 0.03 -0.04 1.64 1.97 3hguB1 LEU 253 HB3 0.13 0.04 0.01 -0.04 1.64 1.78 3hguB1 LEU 253 HG 0.11 -0.12 -0.30 -0.04 1.64 1.29 3hguB1 LEU 253 HD13 0.18 -0.02 -0.15 -0.04 0.93 0.89 3hguB1 LEU 253 HD23 0.03 0.08 -0.19 -0.04 0.89 0.77 3hguB1 PRO 254 HA -0.00 0.41 0.32 -0.51 4.44 4.66 3hguB1 PRO 254 HB2 -0.02 -0.05 -0.00 -0.04 2.28 2.17 3hguB1 PRO 254 HB3 -0.04 0.17 0.01 -0.04 2.02 2.12 3hguB1 PRO 254 HG2 -0.01 0.00 -0.03 -0.04 2.03 1.95 3hguB1 PRO 254 HG3 -0.03 0.01 -0.06 -0.04 2.03 1.91 3hguB1 PRO 254 HD2 -0.00 0.16 -0.03 -0.04 3.68 3.77 3hguB1 PRO 254 HD3 -0.03 0.09 -0.63 -0.04 3.65 3.04 3hguB1 ASP 255 H 0.02 0.09 -0.38 -0.55 8.40 7.58 3hguB1 ASP 255 HA 0.01 0.16 0.92 -0.75 4.63 4.96 3hguB1 ASP 255 HB2 -0.01 0.10 0.03 -0.04 2.71 2.79 3hguB1 ASP 255 HB3 -0.01 0.01 0.18 -0.04 2.70 2.83 3hguB1 CYS 256 H 0.09 0.42 -0.16 -0.55 8.50 8.30 3hguB1 CYS 256 HA -0.05 0.32 0.80 -0.75 4.58 4.90 3hguB1 CYS 256 HB2 -0.04 0.11 -0.15 -0.04 2.97 2.84 3hguB1 CYS 256 HB3 0.10 0.02 0.01 -0.04 2.97 3.05 3hguB1 GLU 257 H -0.05 0.71 0.30 -0.55 8.60 9.02 3hguB1 GLU 257 HA 0.12 0.11 0.73 -0.75 4.29 4.49 3hguB1 GLU 257 HB2 0.01 0.03 0.18 -0.04 2.09 2.27 3hguB1 GLU 257 HB3 0.04 -0.09 0.01 -0.04 1.99 1.92 3hguB1 GLU 257 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 3hguB1 GLU 257 HG3 0.03 0.16 0.04 -0.04 2.34 2.53 3hguB1 PHE 258 H 0.26 0.23 0.28 -0.55 8.34 8.55 3hguB1 PHE 258 HA 0.01 0.38 1.15 -0.75 4.62 5.41 3hguB1 PHE 258 HB2 -0.00 0.04 0.13 -0.04 3.15 3.28 3hguB1 PHE 258 HB3 0.01 -0.09 -0.01 -0.04 3.06 2.92 3hguB1 PHE 258 HD2 0.00 0.02 -0.11 -0.04 7.28 7.16 3hguB1 PHE 258 HE2 -0.00 0.10 -0.10 -0.04 7.38 7.34 3hguB1 PHE 258 HZ -0.01 -0.02 -0.18 -0.04 7.32 7.07 3hguB1 SER 259 H 0.06 0.63 0.44 -0.55 8.46 9.04 3hguB1 SER 259 HA 0.04 0.12 0.56 -0.75 4.49 4.45 3hguB1 SER 259 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 3hguB1 SER 259 HB3 0.01 0.05 -0.25 -0.04 3.93 3.70 3hguB1 ALA 260 H -0.02 0.20 0.20 -0.55 8.40 8.24 3hguB1 ALA 260 HA 0.11 0.30 1.15 -0.75 4.34 5.15 3hguB1 ALA 260 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.43 3hguB1 SER 261 H 0.20 0.68 0.32 -0.55 8.46 9.11 3hguB1 SER 261 HA 0.26 0.31 0.93 -0.75 4.49 5.24 3hguB1 SER 261 HB2 0.10 0.06 -0.20 -0.04 3.95 3.87 3hguB1 SER 261 HB3 0.11 -0.07 -0.09 -0.04 3.93 3.85 3hguB1 TYR 262 H 0.35 0.78 0.21 -0.55 8.29 9.08 3hguB1 TYR 262 HA 0.01 0.12 0.97 -0.75 4.56 4.90 3hguB1 TYR 262 HB2 -0.62 0.04 -0.15 -0.04 3.06 2.29 3hguB1 TYR 262 HB3 -0.18 0.01 0.01 -0.04 2.98 2.77 3hguB1 TYR 262 HD2 -0.13 -0.01 -0.14 -0.04 7.15 6.84 3hguB1 TYR 262 HE2 -0.15 -0.03 -0.17 -0.04 6.85 6.46 3hguB1 GLY 263 H -0.09 0.12 0.06 -0.55 8.43 7.97 3hguB1 GLY 263 HA2 -0.06 0.14 0.52 -0.51 4.01 4.10 3hguB1 GLY 263 HA3 -0.08 -0.02 0.28 -0.51 4.01 3.68 3hguB1 SER 264 H -0.05 0.84 0.21 -0.55 8.46 8.92 3hguB1 SER 264 HA -0.14 0.13 0.69 -0.75 4.49 4.42 3hguB1 SER 264 HB2 0.07 0.07 -0.13 -0.04 3.95 3.92 3hguB1 SER 264 HB3 0.06 -0.08 -0.04 -0.04 3.93 3.84 3hguB1 THR 265 H -0.06 0.21 -0.22 -0.55 8.28 7.66 3hguB1 THR 265 HA -0.02 0.06 0.35 -0.75 4.39 4.02 3hguB1 THR 265 HB -0.03 -0.02 0.04 -0.04 4.32 4.26 3hguB1 THR 265 HG23 -0.04 0.03 -0.22 -0.04 1.22 0.95 3hguB1 SER 266 H -0.04 0.07 -0.31 -0.55 8.46 7.63 3hguB1 SER 266 HA -0.20 0.13 0.30 -0.75 4.49 3.96 3hguB1 SER 266 HB2 -0.00 -0.03 -0.15 -0.04 3.95 3.73 3hguB1 SER 266 HB3 -0.06 0.08 -0.08 -0.04 3.93 3.83 3hguB1 ALA 267 H 0.01 0.30 -0.54 -0.55 8.40 7.63 3hguB1 ALA 267 HA 0.14 0.18 0.64 -0.75 4.34 4.54 3hguB1 ALA 267 HB3 0.14 -0.00 -0.14 -0.04 1.41 1.36 3hguB1 LEU 268 H -0.02 0.30 -0.42 -0.55 8.37 7.68 3hguB1 LEU 268 HA 0.04 -0.01 0.21 -0.75 4.35 3.83 3hguB1 LEU 268 HB2 -0.28 0.13 -0.18 -0.04 1.64 1.27 3hguB1 LEU 268 HB3 0.05 -0.08 0.05 -0.04 1.64 1.62 3hguB1 LEU 268 HG -0.33 -0.03 -0.47 -0.04 1.64 0.77 3hguB1 LEU 268 HD13 -0.45 -0.01 -0.10 -0.04 0.93 0.33 3hguB1 LEU 268 HD23 -0.08 0.05 -0.11 -0.04 0.89 0.71 3hguB1 GLY 269 H 0.14 0.34 -0.35 -0.55 8.43 8.01 3hguB1 GLY 269 HA2 0.23 0.17 0.74 -0.51 4.01 4.63 3hguB1 GLY 269 HA3 0.34 0.12 0.08 -0.51 4.01 4.04 3hguB1 VAL 270 H 0.16 0.32 0.13 -0.55 8.24 8.30 3hguB1 VAL 270 HA 0.10 0.08 0.77 -0.75 4.13 4.32 3hguB1 VAL 270 HB 0.13 0.05 -0.13 -0.04 2.12 2.12 3hguB1 VAL 270 HG13 0.04 -0.04 -0.29 -0.04 0.97 0.64 3hguB1 VAL 270 HG23 0.12 0.02 -0.19 -0.04 0.95 0.86 3hguB1 SER 271 H 0.25 0.62 0.24 -0.55 8.46 9.03 3hguB1 SER 271 HA 0.58 0.22 0.94 -0.75 4.49 5.47 3hguB1 SER 271 HB2 0.49 -0.09 -0.03 -0.04 3.95 4.28 3hguB1 SER 271 HB3 0.55 0.21 -0.14 -0.04 3.93 4.50 3hguB1 ARG 272 H 0.43 0.39 0.25 -0.55 8.46 8.98 3hguB1 ARG 272 HA 0.19 0.18 0.96 -0.75 4.34 4.91 3hguB1 ARG 272 HB2 -0.05 0.14 0.10 -0.04 1.90 2.05 3hguB1 ARG 272 HB3 -0.05 -0.05 -0.01 -0.04 1.80 1.65 3hguB1 ARG 272 HG2 -0.47 -0.03 0.06 -0.04 1.67 1.19 3hguB1 ARG 272 HG3 0.00 -0.08 0.10 -0.04 1.67 1.66 3hguB1 ARG 272 HD2 -0.17 -0.00 -0.05 -0.04 3.22 2.96 3hguB1 ARG 272 HD3 -0.23 0.03 0.02 -0.04 3.22 3.00 3hguB1 SER 273 H 0.01 0.45 0.29 -0.55 8.46 8.67 3hguB1 SER 273 HA -0.25 0.28 0.79 -0.75 4.49 4.56 3hguB1 SER 273 HB2 -0.54 -0.10 0.03 -0.04 3.95 3.29 3hguB1 SER 273 HB3 -0.57 -0.06 -0.01 -0.04 3.93 3.25 3hguB1 LEU 274 H -0.10 0.37 0.32 -0.55 8.37 8.41 3hguB1 LEU 274 HA -0.03 0.09 0.74 -0.75 4.35 4.41 3hguB1 LEU 274 HB2 -0.04 -0.07 0.11 -0.04 1.64 1.60 3hguB1 LEU 274 HB3 -0.02 0.05 0.13 -0.04 1.64 1.76 3hguB1 LEU 274 HG -0.01 0.06 0.10 -0.04 1.64 1.75 3hguB1 LEU 274 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 3hguB1 LEU 274 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 3hguB1 LEU 275 H -0.01 0.10 0.14 -0.55 8.37 8.05 3hguB1 LEU 275 HA 0.02 0.17 0.55 -0.75 4.35 4.33 3hguB1 LEU 275 HB2 0.01 -0.01 0.17 -0.04 1.64 1.76 3hguB1 LEU 275 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 3hguB1 LEU 275 HG 0.05 0.07 0.02 -0.04 1.64 1.74 3hguB1 LEU 275 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 3hguB1 LEU 275 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 3hguB1 ILE 276 H 0.06 0.69 0.36 -0.55 8.25 8.81 3hguB1 ILE 276 HA -0.00 0.03 0.77 -0.75 4.18 4.23 3hguB1 ILE 276 HB 0.07 0.03 0.07 -0.04 1.89 2.03 3hguB1 ILE 276 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 3hguB1 ILE 276 HG13 -0.01 0.17 -0.05 -0.04 1.21 1.28 3hguB1 ILE 276 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 3hguB1 ILE 276 HD13 0.04 -0.04 -0.19 -0.04 0.88 0.64 3hguB1 THR 277 H -0.01 0.10 0.20 -0.55 8.28 8.02 3hguB1 THR 277 HA -0.00 0.32 0.87 -0.75 4.39 4.82 3hguB1 THR 277 HB -0.00 0.03 0.13 -0.04 4.32 4.44 3hguB1 THR 277 HG23 0.01 0.08 -0.22 -0.04 1.22 1.05 3hguB1 SER 278 H -0.02 0.24 0.14 -0.55 8.46 8.27 3hguB1 SER 278 HA -0.03 0.11 0.40 -0.75 4.49 4.22 3hguB1 SER 278 HB2 -0.02 0.01 0.10 -0.04 3.95 4.01 3hguB1 SER 278 HB3 -0.03 0.08 0.12 -0.04 3.93 4.06 3hguB1 GLU 279 H -0.01 -0.02 -0.47 -0.55 8.60 7.55 3hguB1 GLU 279 HA -0.01 0.24 0.74 -0.75 4.29 4.50 3hguB1 GLU 279 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.03 3hguB1 GLU 279 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 3hguB1 GLU 279 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.28 3hguB1 GLU 279 HG3 -0.01 -0.07 -0.21 -0.04 2.34 2.01 3hguB1 SER 280 H -0.01 0.45 -0.24 -0.55 8.46 8.11 3hguB1 SER 280 HA -0.01 0.01 0.51 -0.75 4.49 4.24 3hguB1 SER 280 HB2 -0.01 0.12 0.10 -0.04 3.95 4.11 3hguB1 SER 280 HB3 -0.02 0.05 0.03 -0.04 3.93 3.96 3hguB1 GLN 281 H -0.00 0.04 0.26 -0.55 8.47 8.22 3hguB1 GLN 281 HA -0.00 0.21 0.87 -0.75 4.36 4.69 3hguB1 GLN 281 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 3hguB1 GLN 281 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 3hguB1 GLN 281 HG2 -0.00 0.17 -0.16 -0.04 2.40 2.37 3hguB1 GLN 281 HG3 0.00 -0.04 -0.03 -0.04 2.39 2.28 3hguB1 GLN 281 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.83 3hguB1 GLN 281 HE22 -0.00 0.03 -0.12 -0.04 7.69 7.56 3hguB1 GLN 282 H -0.01 0.08 0.20 -0.55 8.47 8.20 3hguB1 GLN 282 HA 0.01 0.17 0.74 -0.75 4.36 4.52 3hguB1 GLN 282 HB2 0.00 -0.01 -0.06 -0.04 2.15 2.04 3hguB1 GLN 282 HB3 0.01 0.00 -0.09 -0.04 2.02 1.90 3hguB1 GLN 282 HG2 0.01 0.08 -0.05 -0.04 2.40 2.40 3hguB1 GLN 282 HG3 0.01 -0.06 -0.44 -0.04 2.39 1.86 3hguB1 GLN 282 HE21 0.02 0.02 -0.09 -0.04 6.97 6.88 3hguB1 GLN 282 HE22 0.02 0.01 -0.07 -0.04 7.69 7.61 3hguB1 VAL 283 H 0.01 0.13 0.13 -0.55 8.24 7.96 3hguB1 VAL 283 HA -0.09 0.25 0.92 -0.75 4.13 4.45 3hguB1 VAL 283 HB 0.05 -0.13 0.17 -0.04 2.12 2.17 3hguB1 VAL 283 HG13 -0.36 0.03 -0.13 -0.04 0.97 0.47 3hguB1 VAL 283 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 3hguB1 ILE 284 H -0.18 0.24 0.15 -0.55 8.25 7.92 3hguB1 ILE 284 HA 0.03 0.31 0.97 -0.75 4.18 4.73 3hguB1 ILE 284 HB -0.03 -0.04 0.13 -0.04 1.89 1.90 3hguB1 ILE 284 HG12 0.02 0.05 -0.21 -0.04 1.49 1.31 3hguB1 ILE 284 HG13 -0.02 -0.13 -0.44 -0.04 1.21 0.59 3hguB1 ILE 284 HG23 0.05 0.03 -0.23 -0.04 0.93 0.73 3hguB1 ILE 284 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 3hguB1 TYR 285 H 0.28 0.83 0.34 -0.55 8.29 9.18 3hguB1 TYR 285 HA 0.12 0.35 0.96 -0.75 4.56 5.23 3hguB1 TYR 285 HB2 0.05 -0.10 -0.06 -0.04 3.06 2.91 3hguB1 TYR 285 HB3 0.20 0.05 -0.27 -0.04 2.98 2.92 3hguB1 TYR 285 HD2 0.07 0.12 -0.42 -0.04 7.15 6.88 3hguB1 TYR 285 HE2 0.03 -0.07 -0.37 -0.04 6.85 6.40 3hguB1 ASP 286 H 0.31 0.66 0.33 -0.55 8.40 9.14 3hguB1 ASP 286 HA 0.32 0.10 0.87 -0.75 4.63 5.17 3hguB1 ASP 286 HB2 0.33 0.05 0.09 -0.04 2.71 3.14 3hguB1 ASP 286 HB3 0.38 0.05 0.08 -0.04 2.70 3.16 3hguB1 SER 287 H 0.30 0.18 0.17 -0.55 8.46 8.56 3hguB1 SER 287 HA 0.25 0.13 0.78 -0.75 4.49 4.90 3hguB1 SER 287 HB2 -0.15 -0.05 -0.10 -0.04 3.95 3.60 3hguB1 SER 287 HB3 0.23 -0.03 -0.11 -0.04 3.93 3.97 3hguB1 PHE 288 H -0.46 0.13 0.08 -0.55 8.34 7.54 3hguB1 PHE 288 HA -2.06 0.17 0.62 -0.75 4.62 2.60 3hguB1 PHE 288 HB2 -1.73 0.05 0.16 -0.04 3.15 1.59 3hguB1 PHE 288 HB3 -0.48 -0.07 0.23 -0.04 3.06 2.69 3hguB1 PHE 288 HD2 -0.84 0.04 0.02 -0.04 7.28 6.45 3hguB1 PHE 288 HE2 -0.36 0.00 -0.11 -0.04 7.38 6.87 3hguB1 PHE 288 HZ -0.16 0.00 -0.10 -0.04 7.32 7.02 3hguB1 SER 289 H -0.36 0.39 0.01 -0.55 8.46 7.96 3hguB1 SER 289 HA -0.30 0.06 0.43 -0.75 4.49 3.93 3hguB1 SER 289 HB2 -0.09 0.13 0.12 -0.04 3.95 4.07 3hguB1 SER 289 HB3 -0.22 -0.04 0.15 -0.04 3.93 3.78 3hguB1 PRO 290 HA -0.34 0.05 0.26 -0.51 4.44 3.90 3hguB1 PRO 290 HB2 -0.82 0.03 0.03 -0.04 2.28 1.47 3hguB1 PRO 290 HB3 -0.48 -0.08 0.08 -0.04 2.02 1.49 3hguB1 PRO 290 HG2 -2.68 0.07 -0.02 -0.04 2.03 -0.64 3hguB1 PRO 290 HG3 -1.21 -0.01 0.02 -0.04 2.03 0.79 3hguB1 PRO 290 HD2 -1.06 0.09 0.21 -0.04 3.68 2.89 3hguB1 PRO 290 HD3 -0.54 0.19 0.33 -0.04 3.65 3.60 3hguB1 PHE 291 H -0.62 0.24 0.02 -0.55 8.34 7.43 3hguB1 PHE 291 HA -0.07 0.32 0.52 -0.75 4.62 4.63 3hguB1 PHE 291 HB2 -0.28 0.07 0.13 -0.04 3.15 3.04 3hguB1 PHE 291 HB3 -0.03 -0.07 0.04 -0.04 3.06 2.96 3hguB1 PHE 291 HD2 -0.77 0.08 0.01 -0.04 7.28 6.56 3hguB1 PHE 291 HE2 -0.06 -0.00 -0.03 -0.04 7.38 7.24 3hguB1 PHE 291 HZ 0.11 -0.01 0.01 -0.04 7.32 7.39 3hguB1 ILE 292 H -0.13 0.62 -0.02 -0.55 8.25 8.17 3hguB1 ILE 292 HA -0.04 0.40 1.02 -0.75 4.18 4.80 3hguB1 ILE 292 HB -0.07 -0.19 0.01 -0.04 1.89 1.60 3hguB1 ILE 292 HG12 0.26 0.15 -0.14 -0.04 1.49 1.73 3hguB1 ILE 292 HG13 0.40 -0.03 -0.17 -0.04 1.21 1.37 3hguB1 ILE 292 HG23 -0.21 -0.03 -0.27 -0.04 0.93 0.38 3hguB1 ILE 292 HD13 0.38 -0.01 -0.15 -0.04 0.88 1.06 3hguB1 THR 293 H -0.12 0.51 0.20 -0.55 8.28 8.33 3hguB1 THR 293 HA -0.15 0.16 0.83 -0.75 4.39 4.47 3hguB1 THR 293 HB 0.01 -0.06 -0.08 -0.04 4.32 4.14 3hguB1 THR 293 HG23 -0.08 0.05 -0.34 -0.04 1.22 0.81 3hguB1 TYR 294 H 0.06 0.20 0.18 -0.55 8.29 8.18 3hguB1 TYR 294 HA 0.09 0.35 1.04 -0.75 4.56 5.28 3hguB1 TYR 294 HB2 0.11 0.09 0.00 -0.04 3.06 3.22 3hguB1 TYR 294 HB3 0.10 0.04 -0.16 -0.04 2.98 2.92 3hguB1 TYR 294 HD2 0.14 0.17 -0.15 -0.04 7.15 7.27 3hguB1 TYR 294 HE2 0.20 -0.02 -0.27 -0.04 6.85 6.72 3hguB1 ASP 295 H 0.20 0.71 0.36 -0.55 8.40 9.12 3hguB1 ASP 295 HA 0.12 0.07 0.67 -0.75 4.63 4.74 3hguB1 ASP 295 HB2 0.10 -0.01 -0.07 -0.04 2.71 2.69 3hguB1 ASP 295 HB3 0.10 0.03 -0.02 -0.04 2.70 2.77 3hguB1 VAL 296 H 0.07 0.20 0.06 -0.55 8.24 8.02 3hguB1 VAL 296 HA 0.05 0.39 0.86 -0.75 4.13 4.68 3hguB1 VAL 296 HB 0.05 -0.05 0.08 -0.04 2.12 2.15 3hguB1 VAL 296 HG13 0.02 0.04 -0.21 -0.04 0.97 0.78 3hguB1 VAL 296 HG23 0.05 -0.01 -0.32 -0.04 0.95 0.63 3hguB1 VAL 297 H 0.04 0.72 0.13 -0.55 8.24 8.57 3hguB1 VAL 297 HA 0.02 0.18 0.81 -0.75 4.13 4.38 3hguB1 VAL 297 HB 0.02 -0.09 -0.55 -0.04 2.12 1.47 3hguB1 VAL 297 HG13 0.04 0.00 -0.42 -0.04 0.97 0.55 3hguB1 VAL 297 HG23 0.04 0.06 -0.25 -0.04 0.95 0.76 3hguB1 ASP 298 H 0.01 0.54 0.12 -0.55 8.40 8.52 3hguB1 ASP 298 HA 0.01 0.13 0.67 -0.75 4.63 4.69 3hguB1 ASP 298 HB2 0.01 0.21 0.16 -0.04 2.71 3.04 3hguB1 ASP 298 HB3 0.01 -0.27 0.19 -0.04 2.70 2.59 3hguB1 SER 299 H 0.01 0.17 0.23 -0.55 8.46 8.33 3hguB1 SER 299 HA 0.02 0.14 0.32 -0.75 4.49 4.22 3hguB1 SER 299 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 3hguB1 SER 299 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 3hguB1 ILE 300 H 0.01 -0.11 -0.14 -0.55 8.25 7.46 3hguB1 ILE 300 HA 0.01 0.26 0.79 -0.75 4.18 4.48 3hguB1 ILE 300 HB 0.01 -0.09 0.10 -0.04 1.89 1.86 3hguB1 ILE 300 HG12 0.01 0.04 -0.01 -0.04 1.49 1.49 3hguB1 ILE 300 HG13 0.01 0.07 -0.15 -0.04 1.21 1.10 3hguB1 ILE 300 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 3hguB1 ILE 300 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 3hguB1 THR 301 H 0.01 -0.11 -0.01 -0.55 8.28 7.62 3hguB1 THR 301 HA 0.01 0.23 0.45 -0.75 4.39 4.32 3hguB1 THR 301 HB 0.00 0.09 0.07 -0.04 4.32 4.45 3hguB1 THR 301 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 3hguB1 ALA 302 H 0.01 0.16 -0.11 -0.55 8.40 7.91 3hguB1 ALA 302 HA 0.02 0.13 0.21 -0.75 4.34 3.96 3hguB1 ALA 302 HB3 0.03 0.08 0.08 -0.04 1.41 1.56 3hguB1 GLN 303 H 0.01 -0.08 -0.20 -0.55 8.47 7.66 3hguB1 GLN 303 HA 0.01 0.21 0.76 -0.75 4.36 4.59 3hguB1 GLN 303 HB2 -0.00 -0.07 -0.01 -0.04 2.15 2.03 3hguB1 GLN 303 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 3hguB1 GLN 303 HG2 0.00 -0.05 -0.15 -0.04 2.40 2.17 3hguB1 GLN 303 HG3 -0.00 0.00 -0.03 -0.04 2.39 2.32 3hguB1 GLN 303 HE21 0.00 0.03 -0.11 -0.04 6.97 6.85 3hguB1 GLN 303 HE22 0.01 0.20 -0.25 -0.04 7.69 7.60 3hguB1 THR 304 H -0.00 0.13 0.12 -0.55 8.28 7.99 3hguB1 THR 304 HA 0.00 0.14 0.45 -0.75 4.39 4.23 3hguB1 THR 304 HB -0.03 -0.03 0.13 -0.04 4.32 4.34 3hguB1 THR 304 HG23 -0.05 0.06 -0.00 -0.04 1.22 1.19 3hguB1 VAL 305 H -0.01 0.53 0.34 -0.55 8.24 8.55 3hguB1 VAL 305 HA -0.02 0.04 0.45 -0.75 4.13 3.85 3hguB1 VAL 305 HB -0.00 -0.09 0.05 -0.04 2.12 2.03 3hguB1 VAL 305 HG13 0.01 0.00 -0.20 -0.04 0.97 0.74 3hguB1 VAL 305 HG23 0.01 0.09 -0.25 -0.04 0.95 0.76 3hguB1 GLU 306 H -0.02 0.06 0.11 -0.55 8.60 8.21 3hguB1 GLU 306 HA -0.13 0.13 0.71 -0.75 4.29 4.25 3hguB1 GLU 306 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 3hguB1 GLU 306 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 3hguB1 GLU 306 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 3hguB1 GLU 306 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 3hguB1 TYR 307 H -0.20 0.10 0.11 -0.55 8.29 7.74 3hguB1 TYR 307 HA 0.03 0.14 0.41 -0.75 4.56 4.38 3hguB1 TYR 307 HB2 0.02 -0.04 0.11 -0.04 3.06 3.11 3hguB1 TYR 307 HB3 0.02 0.06 0.04 -0.04 2.98 3.06 3hguB1 TYR 307 HD2 0.03 0.02 -0.21 -0.04 7.15 6.95 3hguB1 TYR 307 HE2 0.04 0.03 -0.11 -0.04 6.85 6.77 3hguB1 GLY 308 H 0.15 0.70 0.31 -0.55 8.43 9.05 3hguB1 GLY 308 HA2 0.06 -0.02 0.35 -0.51 4.01 3.89 3hguB1 GLY 308 HA3 0.07 0.11 0.71 -0.51 4.01 4.39 3hguB1 GLU 309 H 0.06 0.62 -0.11 -0.55 8.60 8.62 3hguB1 GLU 309 HA 0.03 0.12 0.85 -0.75 4.29 4.53 3hguB1 GLU 309 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 3hguB1 GLU 309 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 3hguB1 GLU 309 HG2 0.02 0.02 -0.01 -0.04 2.34 2.32 3hguB1 GLU 309 HG3 0.02 0.07 -0.14 -0.04 2.34 2.25 3hguB1 ARG 310 H 0.02 0.13 0.17 -0.55 8.46 8.21 3hguB1 ARG 310 HA 0.01 0.25 0.59 -0.75 4.34 4.43 3hguB1 ARG 310 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 3hguB1 ARG 310 HB3 0.01 -0.04 0.11 -0.04 1.80 1.83 3hguB1 ARG 310 HG2 0.00 -0.04 -0.21 -0.04 1.67 1.38 3hguB1 ARG 310 HG3 -0.00 0.01 -0.14 -0.04 1.67 1.49 3hguB1 ARG 310 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.10 3hguB1 ARG 310 HD3 -0.00 0.01 -0.11 -0.04 3.22 3.08 3hguB1 GLY 311 H 0.01 0.60 0.32 -0.55 8.43 8.81 3hguB1 GLY 311 HA2 0.01 0.07 0.53 -0.51 4.01 4.11 3hguB1 GLY 311 HA3 0.01 0.04 0.20 -0.51 4.01 3.76 3hguB1 ASN 312 H 0.02 0.42 0.23 -0.55 8.53 8.65 3hguB1 ASN 312 HA 0.02 0.15 0.77 -0.75 4.76 4.94 3hguB1 ASN 312 HB2 0.03 0.00 0.01 -0.04 2.88 2.89 3hguB1 ASN 312 HB3 0.04 0.13 -0.01 -0.04 2.79 2.91 3hguB1 ASN 312 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 3hguB1 ASN 312 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 3hguB1 VAL 313 H 0.03 0.59 0.34 -0.55 8.24 8.64 3hguB1 VAL 313 HA 0.05 0.13 0.60 -0.75 4.13 4.16 3hguB1 VAL 313 HB 0.08 -0.10 0.03 -0.04 2.12 2.09 3hguB1 VAL 313 HG13 0.15 -0.02 -0.24 -0.04 0.97 0.82 3hguB1 VAL 313 HG23 -0.09 0.00 -0.28 -0.04 0.95 0.54 3hguB1 ILE 314 H 0.15 0.57 0.35 -0.55 8.25 8.77 3hguB1 ILE 314 HA 0.12 0.31 0.81 -0.75 4.18 4.66 3hguB1 ILE 314 HB 0.11 -0.07 0.04 -0.04 1.89 1.92 3hguB1 ILE 314 HG12 0.08 -0.00 -0.79 -0.04 1.49 0.74 3hguB1 ILE 314 HG13 0.07 -0.05 -0.23 -0.04 1.21 0.97 3hguB1 ILE 314 HG23 0.10 0.01 -0.31 -0.04 0.93 0.69 3hguB1 ILE 314 HD13 0.07 0.01 -0.14 -0.04 0.88 0.78 3hguB1 VAL 315 H 0.14 0.55 0.20 -0.55 8.24 8.57 3hguB1 VAL 315 HA 0.15 0.34 1.20 -0.75 4.13 5.06 3hguB1 VAL 315 HB 0.35 -0.05 -0.20 -0.04 2.12 2.18 3hguB1 VAL 315 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.89 3hguB1 VAL 315 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.64 3hguB1 THR 316 H 0.02 0.59 0.30 -0.55 8.28 8.64 3hguB1 THR 316 HA 0.10 0.38 1.01 -0.75 4.39 5.13 3hguB1 THR 316 HB 0.09 0.04 0.16 -0.04 4.32 4.56 3hguB1 THR 316 HG23 0.09 -0.03 -0.15 -0.04 1.22 1.09 3hguB1 HIS 317 H 0.20 0.64 0.26 -0.55 8.41 8.97 3hguB1 HIS 317 HA 0.07 0.43 1.10 -0.75 4.63 5.47 3hguB1 HIS 317 HB2 0.08 -0.09 0.11 -0.04 3.26 3.31 3hguB1 HIS 317 HB3 0.19 -0.06 0.13 -0.04 3.20 3.42 3hguB1 HIS 317 HD2 -0.01 -0.01 -0.72 -0.04 6.97 6.19 3hguB1 HIS 317 HE1 -2.69 -0.05 -0.13 -0.04 7.75 4.84 3hguB1 LEU 318 H -0.23 0.74 0.27 -0.55 8.37 8.60 3hguB1 LEU 318 HA 0.12 0.18 0.77 -0.75 4.35 4.67 3hguB1 LEU 318 HB2 0.09 -0.06 -0.21 -0.04 1.64 1.42 3hguB1 LEU 318 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 3hguB1 LEU 318 HG -0.34 -0.00 -0.01 -0.04 1.64 1.25 3hguB1 LEU 318 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.59 3hguB1 LEU 318 HD23 -0.25 0.01 -0.13 -0.04 0.89 0.48 3hguB1 SER 319 H 0.15 0.83 0.33 -0.55 8.46 9.22 3hguB1 SER 319 HA 0.13 0.13 0.54 -0.75 4.49 4.54 3hguB1 SER 319 HB2 0.61 0.01 0.15 -0.04 3.95 4.67 3hguB1 SER 319 HB3 0.12 0.10 -0.23 -0.04 3.93 3.88 3hguB1 PRO 320 HA -1.02 0.11 0.45 -0.51 4.44 3.48 3hguB1 PRO 320 HB2 -2.01 -0.00 -0.05 -0.04 2.28 0.17 3hguB1 PRO 320 HB3 -1.41 0.04 0.06 -0.04 2.02 0.68 3hguB1 PRO 320 HG2 -0.93 0.03 0.04 -0.04 2.03 1.14 3hguB1 PRO 320 HG3 -0.82 0.05 0.08 -0.04 2.03 1.30 3hguB1 PRO 320 HD2 -0.16 0.08 0.18 -0.04 3.68 3.74 3hguB1 PRO 320 HD3 -0.13 0.16 0.14 -0.04 3.65 3.78 3hguB1 TRP 321 H 0.18 0.00 -0.33 -0.55 7.97 7.27 3hguB1 TRP 321 HA -0.00 0.21 0.69 -0.75 4.62 4.77 3hguB1 TRP 321 HB2 0.01 -0.00 -0.02 -0.04 3.23 3.18 3hguB1 TRP 321 HB3 0.10 0.01 0.02 -0.04 3.23 3.32 3hguB1 TRP 321 HD1 -0.70 0.08 -0.06 -0.04 7.22 6.49 3hguB1 TRP 321 HE1 -0.02 0.02 -0.07 -0.04 10.20 10.09 3hguB1 TRP 321 HE3 0.16 0.03 -0.00 -0.04 7.59 7.73 3hguB1 TRP 321 HZ2 0.06 0.02 -0.12 -0.04 7.44 7.36 3hguB1 TRP 321 HZ3 0.19 0.06 -0.00 -0.04 7.13 7.34 3hguB1 TRP 321 HH2 0.09 0.05 -0.09 -0.04 7.19 7.20 3hguB1 ALA 322 H 0.36 0.21 -0.14 -0.55 8.40 8.29 3hguB1 ALA 322 HA 0.25 0.18 0.55 -0.75 4.34 4.58 3hguB1 ALA 322 HB3 -0.09 0.02 -0.13 -0.04 1.41 1.17 3hguB1 PHE 323 H -0.24 0.25 0.10 -0.55 8.34 7.90 3hguB1 PHE 323 HA -0.19 0.26 0.70 -0.75 4.62 4.63 3hguB1 PHE 323 HB2 -1.37 0.07 -0.06 -0.04 3.15 1.75 3hguB1 PHE 323 HB3 -1.10 -0.03 0.11 -0.04 3.06 1.99 3hguB1 PHE 323 HD2 -1.45 0.10 0.09 -0.04 7.28 5.98 3hguB1 PHE 323 HE2 -1.12 -0.03 -0.07 -0.04 7.38 6.12 3hguB1 PHE 323 HZ -1.56 -0.02 -0.04 -0.04 7.32 5.66 3hguB1 TYR 324 H 0.03 0.78 0.18 -0.55 8.29 8.73 3hguB1 TYR 324 HA -0.08 0.17 0.85 -0.75 4.56 4.76 3hguB1 TYR 324 HB2 0.03 -0.07 0.20 -0.04 3.06 3.18 3hguB1 TYR 324 HB3 -0.01 -0.05 0.08 -0.04 2.98 2.96 3hguB1 TYR 324 HD2 -0.10 -0.04 -0.01 -0.04 7.15 6.97 3hguB1 TYR 324 HE2 -0.17 0.01 -0.01 -0.04 6.85 6.63 3hguB1 PRO 325 HA -0.02 -0.02 0.62 -0.51 4.44 4.51 3hguB1 PRO 325 HB2 0.07 0.16 -0.17 -0.04 2.28 2.29 3hguB1 PRO 325 HB3 -0.32 -0.00 0.03 -0.04 2.02 1.68 3hguB1 PRO 325 HG2 0.00 0.24 0.05 -0.04 2.03 2.28 3hguB1 PRO 325 HG3 -0.96 0.02 0.02 -0.04 2.03 1.07 3hguB1 PRO 325 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 3hguB1 PRO 325 HD3 -1.45 0.16 -0.14 -0.04 3.65 2.18 3hguB1 ARG 326 H 0.09 0.07 0.02 -0.55 8.46 8.09 3hguB1 ARG 326 HA 0.10 -0.03 0.12 -0.75 4.34 3.77 3hguB1 ARG 326 HB2 0.14 0.08 -0.33 -0.04 1.90 1.75 3hguB1 ARG 326 HB3 0.11 -0.03 -0.00 -0.04 1.80 1.84 3hguB1 ARG 326 HG2 0.17 -0.14 -0.28 -0.04 1.67 1.37 3hguB1 ARG 326 HG3 0.17 0.32 -0.13 -0.04 1.67 1.99 3hguB1 ARG 326 HD2 0.11 -0.08 -0.15 -0.04 3.22 3.06 3hguB1 ARG 326 HD3 0.12 -0.05 -0.39 -0.04 3.22 2.86 3hguB1 VAL 327 H 0.09 0.57 -0.06 -0.55 8.24 8.30 3hguB1 VAL 327 HA 0.08 0.03 0.59 -0.75 4.13 4.08 3hguB1 VAL 327 HB 0.07 -0.12 0.01 -0.04 2.12 2.04 3hguB1 VAL 327 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.77 3hguB1 VAL 327 HG23 0.07 0.05 -0.15 -0.04 0.95 0.88 3hguB1 ALA 328 H 0.07 0.14 0.22 -0.55 8.40 8.28 3hguB1 ALA 328 HA 0.07 0.18 0.77 -0.75 4.34 4.61 3hguB1 ALA 328 HB3 0.06 0.01 0.14 -0.04 1.41 1.58 3hguB1 GLU 329 H 0.09 0.48 0.26 -0.55 8.60 8.88 3hguB1 GLU 329 HA 0.06 0.04 0.55 -0.75 4.29 4.19 3hguB1 GLU 329 HB2 0.12 0.09 0.03 -0.04 2.09 2.28 3hguB1 GLU 329 HB3 0.11 -0.10 0.05 -0.04 1.99 2.01 3hguB1 GLU 329 HG2 0.11 0.15 -0.16 -0.04 2.34 2.41 3hguB1 GLU 329 HG3 0.18 -0.02 -0.15 -0.04 2.34 2.31 3hguB1 ARG 330 H 0.05 0.09 0.11 -0.55 8.46 8.16 3hguB1 ARG 330 HA 0.03 0.26 0.69 -0.75 4.34 4.58 3hguB1 ARG 330 HB2 0.03 -0.05 0.17 -0.04 1.90 2.01 3hguB1 ARG 330 HB3 0.03 -0.06 0.27 -0.04 1.80 2.00 3hguB1 ARG 330 HG2 0.02 0.04 0.02 -0.04 1.67 1.72 3hguB1 ARG 330 HG3 0.03 0.08 -0.11 -0.04 1.67 1.62 3hguB1 ARG 330 HD2 0.02 -0.04 0.03 -0.04 3.22 3.18 3hguB1 ARG 330 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 3hguB1 ASP 331 H 0.06 0.26 -0.56 -0.55 8.40 7.61 3hguB1 ASP 331 HA 0.02 0.18 1.01 -0.75 4.63 5.08 3hguB1 ASP 331 HB2 0.07 -0.06 -0.08 -0.04 2.71 2.60 3hguB1 ASP 331 HB3 -0.04 0.14 0.02 -0.04 2.70 2.79 3hguB1 THR 332 H -0.02 0.69 0.29 -0.55 8.28 8.68 3hguB1 THR 332 HA -0.01 0.24 0.96 -0.75 4.39 4.82 3hguB1 THR 332 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 3hguB1 THR 332 HG23 0.00 -0.02 -0.23 -0.04 1.22 0.93 3hguB1 ALA 333 H -0.03 0.60 0.30 -0.55 8.40 8.73 3hguB1 ALA 333 HA -0.07 0.27 0.51 -0.75 4.34 4.30 3hguB1 ALA 333 HB3 -0.15 -0.02 -0.16 -0.04 1.41 1.05 3hguB1 ILE 334 H -0.01 0.61 0.18 -0.55 8.25 8.48 3hguB1 ILE 334 HA 0.02 0.17 0.51 -0.75 4.18 4.13 3hguB1 ILE 334 HB 0.03 -0.10 0.04 -0.04 1.89 1.82 3hguB1 ILE 334 HG12 0.01 0.07 -0.04 -0.04 1.49 1.49 3hguB1 ILE 334 HG13 0.02 -0.00 -0.08 -0.04 1.21 1.11 3hguB1 ILE 334 HG23 0.05 0.01 -0.31 -0.04 0.93 0.64 3hguB1 ILE 334 HD13 0.02 0.02 -0.21 -0.04 0.88 0.66 3hguB1 ARG 335 H 0.06 0.61 0.19 -0.55 8.46 8.76 3hguB1 ARG 335 HA 0.10 0.16 0.65 -0.75 4.34 4.48 3hguB1 ARG 335 HB2 0.07 -0.02 0.02 -0.04 1.90 1.92 3hguB1 ARG 335 HB3 0.09 0.04 0.01 -0.04 1.80 1.90 3hguB1 ARG 335 HG2 0.33 0.03 -0.29 -0.04 1.67 1.70 3hguB1 ARG 335 HG3 0.14 -0.05 -0.01 -0.04 1.67 1.71 3hguB1 ARG 335 HD2 -0.01 0.02 -0.10 -0.04 3.22 3.09 3hguB1 ARG 335 HD3 -0.11 -0.04 -0.44 -0.04 3.22 2.59 3hguB1 LEU 336 H 0.15 0.68 0.28 -0.55 8.37 8.93 3hguB1 LEU 336 HA 0.06 0.12 0.92 -0.75 4.35 4.70 3hguB1 LEU 336 HB2 0.06 -0.04 -0.27 -0.04 1.64 1.35 3hguB1 LEU 336 HB3 -0.01 0.11 -0.03 -0.04 1.64 1.67 3hguB1 LEU 336 HG 0.06 -0.01 -0.57 -0.04 1.64 1.07 3hguB1 LEU 336 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.70 3hguB1 LEU 336 HD23 0.03 0.02 -0.07 -0.04 0.89 0.83 3hguB1 PRO 337 HA -0.37 -0.03 0.58 -0.51 4.44 4.11 3hguB1 PRO 337 HB2 -0.24 0.11 0.09 -0.04 2.28 2.20 3hguB1 PRO 337 HB3 -0.45 0.02 0.13 -0.04 2.02 1.68 3hguB1 PRO 337 HG2 -0.38 0.05 0.09 -0.04 2.03 1.74 3hguB1 PRO 337 HG3 -1.50 -0.01 0.09 -0.04 2.03 0.57 3hguB1 PRO 337 HD2 -0.21 0.12 0.18 -0.04 3.68 3.73 3hguB1 PRO 337 HD3 -0.37 0.08 0.21 -0.04 3.65 3.53 3hguB1 GLY 338 H 0.09 0.07 0.25 -0.55 8.43 8.29 3hguB1 GLY 338 HA2 0.12 0.03 0.51 -0.51 4.01 4.15 3hguB1 GLY 338 HA3 0.13 0.26 0.36 -0.51 4.01 4.26 3hguB1 VAL 339 H 0.17 0.09 0.02 -0.55 8.24 7.97 3hguB1 VAL 339 HA 0.10 -0.10 0.23 -0.75 4.13 3.61 3hguB1 VAL 339 HB 0.00 0.46 -0.00 -0.04 2.12 2.54 3hguB1 VAL 339 HG13 -0.07 0.20 -0.06 -0.04 0.97 0.99 3hguB1 VAL 339 HG23 0.06 0.03 -0.31 -0.04 0.95 0.68 3hguB1 SER 340 H -0.14 0.13 0.04 -0.55 8.46 7.95 3hguB1 SER 340 HA -0.10 0.16 -0.10 -0.75 4.49 3.70 3hguB1 SER 340 HB2 0.02 0.03 0.26 -0.04 3.95 4.22 3hguB1 SER 340 HB3 -0.22 0.02 0.26 -0.04 3.93 3.95 3hguB1 GLY 341 H -0.16 0.09 -0.01 -0.55 8.43 7.80 3hguB1 GLY 341 HA2 -0.14 0.03 0.30 -0.51 4.01 3.69 3hguB1 GLY 341 HA3 -0.32 0.24 0.79 -0.51 4.01 4.21 3hguB1 PHE 342 H -0.38 -0.13 -0.05 -0.55 8.34 7.22 3hguB1 PHE 342 HA -0.03 0.05 0.18 -0.75 4.62 4.07 3hguB1 PHE 342 HB2 0.04 -0.04 0.07 -0.04 3.15 3.18 3hguB1 PHE 342 HB3 -0.03 0.06 0.09 -0.04 3.06 3.14 3hguB1 PHE 342 HD2 0.03 -0.07 -0.00 -0.04 7.28 7.20 3hguB1 PHE 342 HE2 0.08 0.06 0.01 -0.04 7.38 7.49 3hguB1 PHE 342 HZ 0.10 0.05 0.03 -0.04 7.32 7.46 3hguB1 ALA 343 H 0.10 0.05 0.18 -0.55 8.40 8.18 3hguB1 ALA 343 HA 0.07 0.10 0.68 -0.75 4.34 4.43 3hguB1 ALA 343 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 3hguB1 GLY 344 H 0.08 0.03 0.12 -0.55 8.43 8.11 3hguB1 GLY 344 HA2 0.10 0.05 0.43 -0.51 4.01 4.07 3hguB1 GLY 344 HA3 0.08 0.13 0.80 -0.51 4.01 4.50 3hguB1 ASP 345 H 0.19 0.59 0.31 -0.55 8.40 8.94 3hguB1 ASP 345 HA 0.21 0.06 0.76 -0.75 4.63 4.91 3hguB1 ASP 345 HB2 0.21 -0.05 -0.06 -0.04 2.71 2.77 3hguB1 ASP 345 HB3 0.19 0.17 0.11 -0.04 2.70 3.13 3hguB1 ARG 346 H 0.16 0.51 0.11 -0.55 8.46 8.69 3hguB1 ARG 346 HA 0.22 0.16 0.74 -0.75 4.34 4.70 3hguB1 ARG 346 HB2 0.10 0.12 -0.34 -0.04 1.90 1.74 3hguB1 ARG 346 HB3 0.09 -0.12 -0.25 -0.04 1.80 1.49 3hguB1 ARG 346 HG2 0.14 0.07 -0.08 -0.04 1.67 1.76 3hguB1 ARG 346 HG3 0.16 -0.09 -0.00 -0.04 1.67 1.69 3hguB1 ARG 346 HD2 0.06 0.34 -0.06 -0.04 3.22 3.51 3hguB1 ARG 346 HD3 0.05 -0.09 -0.14 -0.04 3.22 3.01 3hguB1 LEU 347 H 0.16 0.55 0.24 -0.55 8.37 8.78 3hguB1 LEU 347 HA 0.02 0.33 0.84 -0.75 4.35 4.79 3hguB1 LEU 347 HB2 -0.12 -0.08 -0.09 -0.04 1.64 1.31 3hguB1 LEU 347 HB3 -0.21 0.00 -0.09 -0.04 1.64 1.30 3hguB1 LEU 347 HG -0.33 0.03 -0.29 -0.04 1.64 1.01 3hguB1 LEU 347 HD13 -0.99 -0.02 -0.22 -0.04 0.93 -0.33 3hguB1 LEU 347 HD23 -0.12 0.03 -0.38 -0.04 0.89 0.38 3hguB1 ALA 348 H 0.02 0.47 0.22 -0.55 8.40 8.56 3hguB1 ALA 348 HA 0.16 0.38 0.90 -0.75 4.34 5.02 3hguB1 ALA 348 HB3 0.05 -0.02 -0.06 -0.04 1.41 1.34 3hguB1 ASP 349 H 0.15 0.45 0.26 -0.55 8.40 8.71 3hguB1 ASP 349 HA 0.07 -0.00 0.42 -0.75 4.63 4.36 3hguB1 ASP 349 HB2 0.02 0.03 -0.25 -0.04 2.71 2.47 3hguB1 ASP 349 HB3 0.02 0.07 0.11 -0.04 2.70 2.86 3hguB1 ILE 350 H -0.03 -0.03 0.01 -0.55 8.25 7.64 3hguB1 ILE 350 HA -0.16 0.33 0.66 -0.75 4.18 4.25 3hguB1 ILE 350 HB -0.32 -0.07 0.04 -0.04 1.89 1.50 3hguB1 ILE 350 HG12 -1.14 -0.02 -0.13 -0.04 1.49 0.15 3hguB1 ILE 350 HG13 -0.46 0.03 -0.15 -0.04 1.21 0.60 3hguB1 ILE 350 HG23 -0.29 0.01 -0.08 -0.04 0.93 0.53 3hguB1 ILE 350 HD13 -1.09 -0.02 -0.16 -0.04 0.88 -0.44 3hguB1 GLU 351 H -0.07 0.56 0.44 -0.55 8.60 8.98 3hguB1 GLU 351 HA -0.01 0.28 0.85 -0.75 4.29 4.65 3hguB1 GLU 351 HB2 -0.02 -0.09 0.05 -0.04 2.09 2.00 3hguB1 GLU 351 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 3hguB1 GLU 351 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 3hguB1 GLU 351 HG3 -0.01 0.16 -0.42 -0.04 2.34 2.02 3hguB1 PRO 352 HA 0.02 0.09 0.80 -0.51 4.44 4.84 3hguB1 PRO 352 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 3hguB1 PRO 352 HB3 0.02 -0.04 0.15 -0.04 2.02 2.11 3hguB1 PRO 352 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 3hguB1 PRO 352 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 3hguB1 PRO 352 HD2 0.00 0.12 0.31 -0.04 3.68 4.07 3hguB1 PRO 352 HD3 0.01 0.21 0.17 -0.04 3.65 3.99 3hguB1 LEU 353 H 0.02 0.72 0.24 -0.55 8.37 8.80 3hguB1 LEU 353 HA 0.01 0.12 0.42 -0.75 4.35 4.13 3hguB1 LEU 353 HB2 0.02 0.10 -0.06 -0.04 1.64 1.66 3hguB1 LEU 353 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 3hguB1 LEU 353 HG 0.02 -0.00 -0.29 -0.04 1.64 1.32 3hguB1 LEU 353 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 3hguB1 LEU 353 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81