============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 32 0.840 5.817 22.003 -48.110 -99.200 -91.000 PHE 33 1.000 -1.532 25.867 -43.919 -99.200 -91.000 HIS 34 0.900 6.517 28.233 -43.283 -99.200 -91.000 PHE 45 1.000 7.207 21.267 -23.026 -99.200 -91.000 PHE 50 1.000 8.269 25.058 -27.459 -99.200 -91.000 PHE 55 1.000 3.429 18.116 -47.951 -99.200 -91.000 TYR 60 0.840 -6.161 17.735 -45.289 -99.200 -91.000 PHE 69 1.000 6.736 20.344 -31.358 -99.200 -91.000 TYR 74 0.840 14.058 15.929 -21.918 -99.200 -91.000 HIS 75 0.900 5.543 16.058 -25.400 -99.200 -91.000 TRP 93 1.040 -6.737 11.990 -41.093 -99.200 -91.000 TRP6 93 1.020 -6.667 14.236 -40.351 -99.200 -91.000 TRP 127 1.040 7.233 13.923 -18.470 -99.200 -91.000 TRP6 127 1.020 8.351 15.599 -19.698 -99.200 -91.000 TRP 141 1.040 16.686 19.988 -23.660 -99.200 -91.000 TRP6 141 1.020 16.510 18.589 -25.545 -99.200 -91.000 TYR 145 0.840 18.054 23.586 -27.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hcuB1 GLY 3 HA2 0.01 -0.04 0.16 -0.51 4.01 3.64 3hcuB1 GLY 3 HA3 0.02 -0.04 0.13 -0.51 4.01 3.61 3hcuB1 LEU 4 H 0.02 0.21 0.09 -0.55 8.37 8.14 3hcuB1 LEU 4 HA 0.02 0.21 0.92 -0.75 4.35 4.75 3hcuB1 LEU 4 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 3hcuB1 LEU 4 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 3hcuB1 LEU 4 HG 0.03 0.02 -0.01 -0.04 1.64 1.65 3hcuB1 LEU 4 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 3hcuB1 LEU 4 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 3hcuB1 PRO 5 HA 0.03 0.03 0.40 -0.51 4.44 4.38 3hcuB1 PRO 5 HB2 0.05 -0.17 0.05 -0.04 2.28 2.17 3hcuB1 PRO 5 HB3 0.03 0.11 0.17 -0.04 2.02 2.29 3hcuB1 PRO 5 HG2 0.05 -0.04 0.08 -0.04 2.03 2.07 3hcuB1 PRO 5 HG3 0.04 0.19 0.12 -0.04 2.03 2.35 3hcuB1 PRO 5 HD2 0.03 0.09 0.28 -0.04 3.68 4.03 3hcuB1 PRO 5 HD3 0.02 0.19 0.22 -0.04 3.65 4.05 3hcuB1 ARG 6 H 0.02 0.17 0.20 -0.55 8.46 8.30 3hcuB1 ARG 6 HA 0.03 0.15 0.51 -0.75 4.34 4.27 3hcuB1 ARG 6 HB2 0.02 -0.02 0.14 -0.04 1.90 2.00 3hcuB1 ARG 6 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 3hcuB1 ARG 6 HG2 0.02 -0.01 0.11 -0.04 1.67 1.74 3hcuB1 ARG 6 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 3hcuB1 ARG 6 HD2 0.02 0.06 0.02 -0.04 3.22 3.28 3hcuB1 ARG 6 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 3hcuB1 ARG 7 H 0.04 0.11 -0.09 -0.55 8.46 7.97 3hcuB1 ARG 7 HA 0.04 0.08 0.41 -0.75 4.34 4.11 3hcuB1 ARG 7 HB2 0.02 0.04 0.10 -0.04 1.90 2.03 3hcuB1 ARG 7 HB3 0.05 -0.03 0.09 -0.04 1.80 1.88 3hcuB1 ARG 7 HG2 -0.01 0.09 -0.02 -0.04 1.67 1.70 3hcuB1 ARG 7 HG3 0.18 0.01 -0.28 -0.04 1.67 1.54 3hcuB1 ARG 7 HD2 0.09 -0.11 -0.04 -0.04 3.22 3.12 3hcuB1 ARG 7 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 3hcuB1 ILE 8 H 0.09 0.12 -0.31 -0.55 8.25 7.60 3hcuB1 ILE 8 HA 0.11 0.05 0.36 -0.75 4.18 3.95 3hcuB1 ILE 8 HB 0.06 0.12 -0.02 -0.04 1.89 2.01 3hcuB1 ILE 8 HG12 0.04 0.01 -0.05 -0.04 1.49 1.45 3hcuB1 ILE 8 HG13 0.18 -0.09 -0.05 -0.04 1.21 1.21 3hcuB1 ILE 8 HG23 0.07 -0.00 -0.21 -0.04 0.93 0.75 3hcuB1 ILE 8 HD13 0.03 0.03 -0.02 -0.04 0.88 0.87 3hcuB1 ILE 9 H 0.05 0.46 -0.18 -0.55 8.25 8.03 3hcuB1 ILE 9 HA 0.05 0.02 0.38 -0.75 4.18 3.88 3hcuB1 ILE 9 HB 0.03 0.01 0.20 -0.04 1.89 2.09 3hcuB1 ILE 9 HG12 0.04 0.38 -0.01 -0.04 1.49 1.86 3hcuB1 ILE 9 HG13 0.03 -0.00 0.01 -0.04 1.21 1.21 3hcuB1 ILE 9 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 3hcuB1 ILE 9 HD13 0.03 -0.05 0.00 -0.04 0.88 0.83 3hcuB1 LYS 10 H 0.04 0.82 -0.03 -0.55 8.42 8.70 3hcuB1 LYS 10 HA 0.03 0.02 0.50 -0.75 4.32 4.12 3hcuB1 LYS 10 HB2 0.03 0.08 0.13 -0.04 1.87 2.07 3hcuB1 LYS 10 HB3 0.03 0.02 0.10 -0.04 1.79 1.90 3hcuB1 LYS 10 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 3hcuB1 LYS 10 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 3hcuB1 LYS 10 HD2 0.02 -0.01 0.00 -0.04 1.69 1.65 3hcuB1 LYS 10 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.63 3hcuB1 LYS 10 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3hcuB1 LYS 10 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 3hcuB1 GLU 11 H 0.06 0.65 -0.06 -0.55 8.60 8.71 3hcuB1 GLU 11 HA 0.04 -0.01 0.34 -0.75 4.29 3.90 3hcuB1 GLU 11 HB2 0.08 0.14 0.16 -0.04 2.09 2.43 3hcuB1 GLU 11 HB3 0.07 0.07 0.11 -0.04 1.99 2.19 3hcuB1 GLU 11 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 3hcuB1 GLU 11 HG3 0.05 -0.00 0.08 -0.04 2.34 2.42 3hcuB1 THR 12 H 0.09 0.56 -0.29 -0.55 8.28 8.10 3hcuB1 THR 12 HA 0.16 -0.02 0.40 -0.75 4.39 4.18 3hcuB1 THR 12 HB 0.09 0.13 0.15 -0.04 4.32 4.65 3hcuB1 THR 12 HG23 0.12 -0.02 -0.10 -0.04 1.22 1.18 3hcuB1 GLN 13 H 0.06 0.45 -0.07 -0.55 8.47 8.37 3hcuB1 GLN 13 HA 0.04 0.01 0.42 -0.75 4.36 4.08 3hcuB1 GLN 13 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 3hcuB1 GLN 13 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 3hcuB1 GLN 13 HG2 0.03 -0.07 0.09 -0.04 2.40 2.40 3hcuB1 GLN 13 HG3 0.04 0.43 0.26 -0.04 2.39 3.07 3hcuB1 GLN 13 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 3hcuB1 GLN 13 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 3hcuB1 ARG 14 H 0.04 0.40 -0.29 -0.55 8.46 8.06 3hcuB1 ARG 14 HA 0.02 0.01 0.40 -0.75 4.34 4.03 3hcuB1 ARG 14 HB2 0.03 0.07 0.06 -0.04 1.90 2.02 3hcuB1 ARG 14 HB3 0.02 -0.04 0.07 -0.04 1.80 1.80 3hcuB1 ARG 14 HG2 0.03 0.19 0.12 -0.04 1.67 1.97 3hcuB1 ARG 14 HG3 0.03 -0.07 -0.03 -0.04 1.67 1.55 3hcuB1 ARG 14 HD2 0.02 -0.01 0.00 -0.04 3.22 3.18 3hcuB1 ARG 14 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 3hcuB1 LEU 15 H 0.05 0.40 -0.18 -0.55 8.37 8.09 3hcuB1 LEU 15 HA 0.03 0.08 0.35 -0.75 4.35 4.05 3hcuB1 LEU 15 HB2 0.09 0.10 0.14 -0.04 1.64 1.93 3hcuB1 LEU 15 HB3 0.05 -0.06 -0.01 -0.04 1.64 1.58 3hcuB1 LEU 15 HG 0.03 0.35 0.11 -0.04 1.64 2.09 3hcuB1 LEU 15 HD13 -0.06 -0.05 -0.09 -0.04 0.93 0.69 3hcuB1 LEU 15 HD23 0.01 -0.07 -0.06 -0.04 0.89 0.73 3hcuB1 LEU 16 H 0.07 0.47 0.02 -0.55 8.37 8.39 3hcuB1 LEU 16 HA 0.05 0.03 0.42 -0.75 4.35 4.10 3hcuB1 LEU 16 HB2 0.04 0.05 0.10 -0.04 1.64 1.79 3hcuB1 LEU 16 HB3 0.03 -0.05 0.07 -0.04 1.64 1.66 3hcuB1 LEU 16 HG 0.09 0.13 0.09 -0.04 1.64 1.91 3hcuB1 LEU 16 HD13 0.02 -0.03 0.01 -0.04 0.93 0.88 3hcuB1 LEU 16 HD23 0.06 -0.02 0.13 -0.04 0.89 1.02 3hcuB1 ALA 17 H 0.03 0.30 -0.46 -0.55 8.40 7.72 3hcuB1 ALA 17 HA 0.02 -0.01 0.51 -0.75 4.34 4.11 3hcuB1 ALA 17 HB3 0.02 -0.04 0.10 -0.04 1.41 1.46 3hcuB1 GLU 18 H 0.02 0.74 -0.01 -0.55 8.60 8.81 3hcuB1 GLU 18 HA 0.02 0.15 0.91 -0.75 4.29 4.61 3hcuB1 GLU 18 HB2 0.01 -0.09 0.09 -0.04 2.09 2.07 3hcuB1 GLU 18 HB3 0.01 -0.06 0.24 -0.04 1.99 2.15 3hcuB1 GLU 18 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 3hcuB1 GLU 18 HG3 0.01 -0.10 0.03 -0.04 2.34 2.24 3hcuB1 PRO 19 HA 0.03 -0.06 0.49 -0.51 4.44 4.39 3hcuB1 PRO 19 HB2 0.03 0.09 0.03 -0.04 2.28 2.39 3hcuB1 PRO 19 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 3hcuB1 PRO 19 HG2 0.02 -0.08 0.01 -0.04 2.03 1.94 3hcuB1 PRO 19 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 3hcuB1 PRO 19 HD2 0.02 0.11 0.04 -0.04 3.68 3.81 3hcuB1 PRO 19 HD3 0.03 0.31 -0.44 -0.04 3.65 3.50 3hcuB1 VAL 20 H 0.02 0.02 0.17 -0.55 8.24 7.90 3hcuB1 VAL 20 HA 0.01 0.12 0.52 -0.75 4.13 4.03 3hcuB1 VAL 20 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 3hcuB1 VAL 20 HG13 0.01 0.03 -0.04 -0.04 0.97 0.92 3hcuB1 VAL 20 HG23 0.00 -0.02 0.06 -0.04 0.95 0.96 3hcuB1 PRO 21 HA 0.03 0.03 0.49 -0.51 4.44 4.47 3hcuB1 PRO 21 HB2 0.02 -0.00 0.09 -0.04 2.28 2.34 3hcuB1 PRO 21 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 3hcuB1 PRO 21 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 3hcuB1 PRO 21 HG3 0.02 0.10 0.09 -0.04 2.03 2.19 3hcuB1 PRO 21 HD2 0.01 0.03 0.21 -0.04 3.68 3.90 3hcuB1 PRO 21 HD3 0.01 0.23 0.28 -0.04 3.65 4.13 3hcuB1 GLY 22 H 0.03 0.13 0.18 -0.55 8.43 8.23 3hcuB1 GLY 22 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 3hcuB1 GLY 22 HA3 0.04 0.12 0.51 -0.51 4.01 4.18 3hcuB1 ILE 23 H 0.03 0.48 -0.29 -0.55 8.25 7.93 3hcuB1 ILE 23 HA 0.04 0.28 1.10 -0.75 4.18 4.85 3hcuB1 ILE 23 HB 0.02 -0.02 -0.08 -0.04 1.89 1.77 3hcuB1 ILE 23 HG12 0.02 0.02 -0.16 -0.04 1.49 1.33 3hcuB1 ILE 23 HG13 0.02 0.06 -0.60 -0.04 1.21 0.65 3hcuB1 ILE 23 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 3hcuB1 ILE 23 HD13 -0.01 -0.04 -0.21 -0.04 0.88 0.59 3hcuB1 LYS 24 H 0.05 0.68 0.34 -0.55 8.42 8.93 3hcuB1 LYS 24 HA 0.05 0.15 0.87 -0.75 4.32 4.63 3hcuB1 LYS 24 HB2 0.05 -0.04 0.15 -0.04 1.87 1.98 3hcuB1 LYS 24 HB3 0.04 0.01 0.04 -0.04 1.79 1.85 3hcuB1 LYS 24 HG2 0.04 0.06 -0.24 -0.04 1.46 1.28 3hcuB1 LYS 24 HG3 0.05 0.02 -0.18 -0.04 1.46 1.30 3hcuB1 LYS 24 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.62 3hcuB1 LYS 24 HD3 0.04 0.00 -0.06 -0.04 1.68 1.62 3hcuB1 LYS 24 HE2 0.05 0.01 -0.14 -0.04 2.99 2.88 3hcuB1 LYS 24 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 3hcuB1 ALA 25 H 0.07 0.28 0.12 -0.55 8.40 8.33 3hcuB1 ALA 25 HA 0.12 0.41 0.90 -0.75 4.34 5.02 3hcuB1 ALA 25 HB3 0.12 -0.02 -0.16 -0.04 1.41 1.31 3hcuB1 GLU 26 H 0.14 0.45 0.28 -0.55 8.60 8.93 3hcuB1 GLU 26 HA 0.05 0.19 0.90 -0.75 4.29 4.66 3hcuB1 GLU 26 HB2 -0.01 0.11 0.04 -0.04 2.09 2.20 3hcuB1 GLU 26 HB3 0.03 0.02 0.03 -0.04 1.99 2.02 3hcuB1 GLU 26 HG2 0.07 -0.06 -0.12 -0.04 2.34 2.18 3hcuB1 GLU 26 HG3 0.09 -0.01 0.11 -0.04 2.34 2.49 3hcuB1 PRO 27 HA -1.20 0.26 0.70 -0.51 4.44 3.70 3hcuB1 PRO 27 HB2 -0.34 0.01 0.05 -0.04 2.28 1.96 3hcuB1 PRO 27 HB3 -0.85 0.05 0.14 -0.04 2.02 1.32 3hcuB1 PRO 27 HG2 -0.15 0.01 -0.05 -0.04 2.03 1.79 3hcuB1 PRO 27 HG3 -0.16 0.02 0.04 -0.04 2.03 1.90 3hcuB1 PRO 27 HD2 -0.09 0.09 0.23 -0.04 3.68 3.87 3hcuB1 PRO 27 HD3 -0.17 0.14 0.15 -0.04 3.65 3.73 3hcuB1 ASP 28 H -0.21 0.60 0.26 -0.55 8.40 8.51 3hcuB1 ASP 28 HA 0.17 0.08 0.46 -0.75 4.63 4.59 3hcuB1 ASP 28 HB2 0.06 0.11 0.08 -0.04 2.71 2.92 3hcuB1 ASP 28 HB3 0.06 -0.07 0.17 -0.04 2.70 2.82 3hcuB1 GLU 29 H 0.02 0.21 0.15 -0.55 8.60 8.43 3hcuB1 GLU 29 HA -0.02 0.12 0.33 -0.75 4.29 3.96 3hcuB1 GLU 29 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 3hcuB1 GLU 29 HB3 -0.02 0.06 0.11 -0.04 1.99 2.09 3hcuB1 GLU 29 HG2 -0.02 -0.02 -0.12 -0.04 2.34 2.13 3hcuB1 GLU 29 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.28 3hcuB1 SER 30 H 0.01 -0.17 -1.02 -0.55 8.46 6.73 3hcuB1 SER 30 HA -0.00 0.22 0.80 -0.75 4.49 4.76 3hcuB1 SER 30 HB2 -0.02 0.03 -0.15 -0.04 3.95 3.77 3hcuB1 SER 30 HB3 -0.02 -0.03 -0.08 -0.04 3.93 3.76 3hcuB1 ASN 31 H 0.03 0.22 -0.16 -0.55 8.53 8.07 3hcuB1 ASN 31 HA 0.07 0.07 0.48 -0.75 4.76 4.63 3hcuB1 ASN 31 HB2 0.10 0.25 -0.10 -0.04 2.88 3.09 3hcuB1 ASN 31 HB3 0.22 -0.05 0.04 -0.04 2.79 2.95 3hcuB1 ASN 31 HD21 0.23 0.00 0.00 -0.04 7.03 7.22 3hcuB1 ASN 31 HD22 0.17 0.07 0.03 -0.04 7.74 7.96 3hcuB1 ALA 32 H 0.03 0.20 0.12 -0.55 8.40 8.20 3hcuB1 ALA 32 HA -0.12 0.09 0.44 -0.75 4.34 4.00 3hcuB1 ALA 32 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3hcuB1 ARG 33 H 0.10 0.03 -0.35 -0.55 8.46 7.68 3hcuB1 ARG 33 HA -0.04 0.08 0.46 -0.75 4.34 4.09 3hcuB1 ARG 33 HB2 0.11 -0.03 0.02 -0.04 1.90 1.96 3hcuB1 ARG 33 HB3 -0.30 0.03 0.13 -0.04 1.80 1.61 3hcuB1 ARG 33 HG2 0.01 -0.10 0.03 -0.04 1.67 1.57 3hcuB1 ARG 33 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 3hcuB1 ARG 33 HD2 -0.28 0.54 0.12 -0.04 3.22 3.55 3hcuB1 ARG 33 HD3 -0.15 -0.08 0.07 -0.04 3.22 3.02 3hcuB1 TYR 34 H 0.23 0.49 -0.24 -0.55 8.29 8.22 3hcuB1 TYR 34 HA 0.20 0.28 1.14 -0.75 4.56 5.42 3hcuB1 TYR 34 HB2 -0.01 0.02 0.16 -0.04 3.06 3.20 3hcuB1 TYR 34 HB3 -0.10 0.02 0.00 -0.04 2.98 2.87 3hcuB1 TYR 34 HD2 0.05 0.01 -0.05 -0.04 7.15 7.12 3hcuB1 TYR 34 HE2 -0.16 -0.00 -0.07 -0.04 6.85 6.58 3hcuB1 PHE 35 H 0.20 0.65 0.41 -0.55 8.34 9.04 3hcuB1 PHE 35 HA -0.08 0.23 1.02 -0.75 4.62 5.04 3hcuB1 PHE 35 HB2 -0.08 -0.02 0.02 -0.04 3.15 3.02 3hcuB1 PHE 35 HB3 -0.05 -0.02 -0.17 -0.04 3.06 2.77 3hcuB1 PHE 35 HD2 -0.05 -0.04 -0.55 -0.04 7.28 6.59 3hcuB1 PHE 35 HE2 -0.06 0.06 -0.09 -0.04 7.38 7.25 3hcuB1 PHE 35 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.16 3hcuB1 HIS 36 H 0.09 0.71 0.27 -0.55 8.41 8.94 3hcuB1 HIS 36 HA 0.07 0.18 0.98 -0.75 4.63 5.10 3hcuB1 HIS 36 HB2 0.02 0.01 0.19 -0.04 3.26 3.44 3hcuB1 HIS 36 HB3 0.03 0.03 0.05 -0.04 3.20 3.26 3hcuB1 HIS 36 HD2 -0.04 0.10 -0.21 -0.04 6.97 6.78 3hcuB1 HIS 36 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 3hcuB1 VAL 37 H 0.08 0.66 0.36 -0.55 8.24 8.79 3hcuB1 VAL 37 HA 0.08 0.36 1.14 -0.75 4.13 4.96 3hcuB1 VAL 37 HB -0.02 -0.06 0.00 -0.04 2.12 2.00 3hcuB1 VAL 37 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 3hcuB1 VAL 37 HG23 0.02 -0.02 -0.26 -0.04 0.95 0.65 3hcuB1 VAL 38 H 0.06 0.70 0.38 -0.55 8.24 8.83 3hcuB1 VAL 38 HA 0.09 0.39 1.04 -0.75 4.13 4.90 3hcuB1 VAL 38 HB 0.06 -0.06 0.16 -0.04 2.12 2.24 3hcuB1 VAL 38 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.80 3hcuB1 VAL 38 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 3hcuB1 ILE 39 H 0.15 0.58 0.26 -0.55 8.25 8.69 3hcuB1 ILE 39 HA 0.08 0.27 1.16 -0.75 4.18 4.94 3hcuB1 ILE 39 HB 0.11 -0.07 0.03 -0.04 1.89 1.92 3hcuB1 ILE 39 HG12 0.00 0.06 -0.10 -0.04 1.49 1.41 3hcuB1 ILE 39 HG13 -0.01 -0.11 -0.32 -0.04 1.21 0.73 3hcuB1 ILE 39 HG23 0.04 0.03 -0.23 -0.04 0.93 0.73 3hcuB1 ILE 39 HD13 -0.11 -0.01 -0.17 -0.04 0.88 0.55 3hcuB1 ALA 40 H 0.10 0.66 0.30 -0.55 8.40 8.91 3hcuB1 ALA 40 HA 0.19 0.10 0.72 -0.75 4.34 4.61 3hcuB1 ALA 40 HB3 0.10 -0.02 0.11 -0.04 1.41 1.56 3hcuB1 GLY 41 H 0.35 0.65 0.41 -0.55 8.43 9.30 3hcuB1 GLY 41 HA2 0.22 -0.01 0.35 -0.51 4.01 4.06 3hcuB1 GLY 41 HA3 0.43 0.32 0.39 -0.51 4.01 4.64 3hcuB1 PRO 42 HA 0.10 0.03 0.40 -0.51 4.44 4.45 3hcuB1 PRO 42 HB2 0.14 -0.00 -0.12 -0.04 2.28 2.26 3hcuB1 PRO 42 HB3 0.08 0.03 0.12 -0.04 2.02 2.21 3hcuB1 PRO 42 HG2 0.06 -0.09 -0.01 -0.04 2.03 1.95 3hcuB1 PRO 42 HG3 0.05 0.12 0.12 -0.04 2.03 2.29 3hcuB1 PRO 42 HD2 0.19 0.00 -0.01 -0.04 3.68 3.82 3hcuB1 PRO 42 HD3 0.04 0.16 0.15 -0.04 3.65 3.97 3hcuB1 GLN 43 H 0.08 0.11 0.19 -0.55 8.47 8.30 3hcuB1 GLN 43 HA 0.09 0.11 0.66 -0.75 4.36 4.46 3hcuB1 GLN 43 HB2 0.06 0.00 0.15 -0.04 2.15 2.32 3hcuB1 GLN 43 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 3hcuB1 GLN 43 HG2 0.07 0.04 0.03 -0.04 2.40 2.50 3hcuB1 GLN 43 HG3 0.05 -0.01 0.04 -0.04 2.39 2.44 3hcuB1 GLN 43 HE21 0.06 -0.00 0.00 -0.04 6.97 6.99 3hcuB1 GLN 43 HE22 0.07 0.03 0.00 -0.04 7.69 7.75 3hcuB1 ASP 44 H 0.06 0.15 0.17 -0.55 8.40 8.23 3hcuB1 ASP 44 HA 0.05 -0.02 0.35 -0.75 4.63 4.26 3hcuB1 ASP 44 HB2 0.05 0.29 -0.12 -0.04 2.71 2.90 3hcuB1 ASP 44 HB3 0.05 0.01 0.15 -0.04 2.70 2.86 3hcuB1 SER 45 H 0.10 0.06 -1.08 -0.55 8.46 6.99 3hcuB1 SER 45 HA 0.10 0.21 0.61 -0.75 4.49 4.66 3hcuB1 SER 45 HB2 0.29 0.15 -0.02 -0.04 3.95 4.34 3hcuB1 SER 45 HB3 0.16 0.05 -0.13 -0.04 3.93 3.97 3hcuB1 PRO 46 HA -0.10 0.06 0.39 -0.51 4.44 4.28 3hcuB1 PRO 46 HB2 -1.02 0.04 -0.02 -0.04 2.28 1.24 3hcuB1 PRO 46 HB3 -0.23 0.04 0.14 -0.04 2.02 1.93 3hcuB1 PRO 46 HG2 0.28 0.04 0.11 -0.04 2.03 2.42 3hcuB1 PRO 46 HG3 0.04 0.01 0.11 -0.04 2.03 2.15 3hcuB1 PRO 46 HD2 0.08 0.20 0.18 -0.04 3.68 4.10 3hcuB1 PRO 46 HD3 0.11 0.20 0.24 -0.04 3.65 4.15 3hcuB1 PHE 47 H 0.03 0.11 -0.55 -0.55 8.34 7.38 3hcuB1 PHE 47 HA 0.28 0.18 0.56 -0.75 4.62 4.88 3hcuB1 PHE 47 HB2 0.09 -0.00 -0.03 -0.04 3.15 3.17 3hcuB1 PHE 47 HB3 0.30 -0.02 0.07 -0.04 3.06 3.38 3hcuB1 PHE 47 HD2 0.16 0.04 -0.08 -0.04 7.28 7.36 3hcuB1 PHE 47 HE2 0.12 0.07 -0.01 -0.04 7.38 7.52 3hcuB1 PHE 47 HZ 0.08 0.00 0.06 -0.04 7.32 7.42 3hcuB1 GLU 48 H 0.13 0.35 -0.54 -0.55 8.60 7.99 3hcuB1 GLU 48 HA 0.17 0.18 0.30 -0.75 4.29 4.19 3hcuB1 GLU 48 HB2 0.09 0.23 0.15 -0.04 2.09 2.52 3hcuB1 GLU 48 HB3 0.08 -0.03 0.06 -0.04 1.99 2.05 3hcuB1 GLU 48 HG2 0.08 0.02 -0.06 -0.04 2.34 2.34 3hcuB1 GLU 48 HG3 0.09 -0.03 0.14 -0.04 2.34 2.50 3hcuB1 GLY 49 H 0.14 0.19 0.21 -0.55 8.43 8.43 3hcuB1 GLY 49 HA2 0.09 -0.05 0.33 -0.51 4.01 3.86 3hcuB1 GLY 49 HA3 0.08 0.07 0.50 -0.51 4.01 4.15 3hcuB1 GLY 50 H 0.23 0.21 0.18 -0.55 8.43 8.50 3hcuB1 GLY 50 HA2 -0.01 0.42 1.09 -0.51 4.01 5.01 3hcuB1 GLY 50 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 3hcuB1 THR 51 H -0.17 0.59 0.31 -0.55 8.28 8.47 3hcuB1 THR 51 HA 0.07 0.15 0.94 -0.75 4.39 4.80 3hcuB1 THR 51 HB -0.03 -0.08 0.13 -0.04 4.32 4.29 3hcuB1 THR 51 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.01 3hcuB1 PHE 52 H 0.32 0.63 0.22 -0.55 8.34 8.96 3hcuB1 PHE 52 HA 0.15 0.13 0.93 -0.75 4.62 5.07 3hcuB1 PHE 52 HB2 0.18 0.05 0.11 -0.04 3.15 3.46 3hcuB1 PHE 52 HB3 0.35 -0.02 -0.02 -0.04 3.06 3.33 3hcuB1 PHE 52 HD2 0.13 0.15 -0.06 -0.04 7.28 7.46 3hcuB1 PHE 52 HE2 0.21 0.07 -0.02 -0.04 7.38 7.60 3hcuB1 PHE 52 HZ 0.41 -0.00 -0.03 -0.04 7.32 7.66 3hcuB1 LYS 53 H 0.19 0.10 0.27 -0.55 8.42 8.43 3hcuB1 LYS 53 HA 0.10 0.42 1.15 -0.75 4.32 5.24 3hcuB1 LYS 53 HB2 0.10 -0.12 0.14 -0.04 1.87 1.95 3hcuB1 LYS 53 HB3 0.09 0.07 0.05 -0.04 1.79 1.96 3hcuB1 LYS 53 HG2 0.06 0.08 -0.06 -0.04 1.46 1.50 3hcuB1 LYS 53 HG3 0.06 -0.03 -0.20 -0.04 1.46 1.26 3hcuB1 LYS 53 HD2 0.03 -0.10 -0.11 -0.04 1.69 1.48 3hcuB1 LYS 53 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 3hcuB1 LYS 53 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.92 3hcuB1 LYS 53 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.95 3hcuB1 LEU 54 H 0.03 0.78 0.41 -0.55 8.37 9.04 3hcuB1 LEU 54 HA -0.05 0.18 1.13 -0.75 4.35 4.85 3hcuB1 LEU 54 HB2 -0.15 -0.08 -0.09 -0.04 1.64 1.28 3hcuB1 LEU 54 HB3 -0.24 0.02 -0.08 -0.04 1.64 1.30 3hcuB1 LEU 54 HG -0.73 0.00 -0.21 -0.04 1.64 0.66 3hcuB1 LEU 54 HD13 -0.20 -0.01 -0.37 -0.04 0.93 0.31 3hcuB1 LEU 54 HD23 -1.00 -0.01 -0.28 -0.04 0.89 -0.44 3hcuB1 GLU 55 H -0.03 0.66 0.32 -0.55 8.60 9.01 3hcuB1 GLU 55 HA 0.00 0.31 1.16 -0.75 4.29 5.01 3hcuB1 GLU 55 HB2 0.05 -0.02 -0.03 -0.04 2.09 2.05 3hcuB1 GLU 55 HB3 0.05 -0.04 0.09 -0.04 1.99 2.04 3hcuB1 GLU 55 HG2 0.13 -0.02 -0.10 -0.04 2.34 2.31 3hcuB1 GLU 55 HG3 -0.06 0.14 0.12 -0.04 2.34 2.50 3hcuB1 LEU 56 H 0.02 0.47 0.26 -0.55 8.37 8.58 3hcuB1 LEU 56 HA -0.05 0.34 1.07 -0.75 4.35 4.96 3hcuB1 LEU 56 HB2 -0.11 -0.04 -0.12 -0.04 1.64 1.33 3hcuB1 LEU 56 HB3 -0.07 -0.05 0.03 -0.04 1.64 1.50 3hcuB1 LEU 56 HG -0.21 0.11 -0.19 -0.04 1.64 1.31 3hcuB1 LEU 56 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.50 3hcuB1 LEU 56 HD23 -0.45 -0.01 -0.34 -0.04 0.89 0.05 3hcuB1 PHE 57 H -0.02 0.78 0.35 -0.55 8.34 8.90 3hcuB1 PHE 57 HA -0.25 0.39 1.13 -0.75 4.62 5.14 3hcuB1 PHE 57 HB2 -0.29 -0.03 -0.08 -0.04 3.15 2.72 3hcuB1 PHE 57 HB3 -0.18 -0.00 0.10 -0.04 3.06 2.93 3hcuB1 PHE 57 HD2 -0.79 0.00 -0.16 -0.04 7.28 6.29 3hcuB1 PHE 57 HE2 -0.29 -0.07 -0.10 -0.04 7.38 6.88 3hcuB1 PHE 57 HZ -0.14 -0.06 -0.09 -0.04 7.32 6.98 3hcuB1 LEU 58 H -0.77 0.71 0.31 -0.55 8.37 8.08 3hcuB1 LEU 58 HA -0.65 0.13 0.89 -0.75 4.35 3.97 3hcuB1 LEU 58 HB2 -0.45 -0.06 0.25 -0.04 1.64 1.33 3hcuB1 LEU 58 HB3 -0.65 0.03 0.03 -0.04 1.64 1.02 3hcuB1 LEU 58 HG -0.40 0.08 -0.09 -0.04 1.64 1.19 3hcuB1 LEU 58 HD13 -0.30 -0.02 -0.04 -0.04 0.93 0.53 3hcuB1 LEU 58 HD23 -1.01 -0.01 -0.12 -0.04 0.89 -0.30 3hcuB1 PRO 59 HA -0.35 0.05 0.37 -0.51 4.44 4.00 3hcuB1 PRO 59 HB2 -0.11 -0.10 -0.06 -0.04 2.28 1.97 3hcuB1 PRO 59 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.01 3hcuB1 PRO 59 HG2 -0.16 0.22 0.03 -0.04 2.03 2.07 3hcuB1 PRO 59 HG3 -0.13 0.00 0.07 -0.04 2.03 1.92 3hcuB1 PRO 59 HD2 -0.28 0.15 0.03 -0.04 3.68 3.53 3hcuB1 PRO 59 HD3 -0.46 0.28 0.40 -0.04 3.65 3.84 3hcuB1 GLU 60 H -0.03 0.12 0.19 -0.55 8.60 8.33 3hcuB1 GLU 60 HA -0.03 0.17 0.51 -0.75 4.29 4.19 3hcuB1 GLU 60 HB2 0.01 -0.05 0.19 -0.04 2.09 2.20 3hcuB1 GLU 60 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 3hcuB1 GLU 60 HG2 0.01 0.03 0.10 -0.04 2.34 2.44 3hcuB1 GLU 60 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 3hcuB1 GLU 61 H -0.02 0.01 -0.15 -0.55 8.60 7.89 3hcuB1 GLU 61 HA 0.00 0.16 0.48 -0.75 4.29 4.18 3hcuB1 GLU 61 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 3hcuB1 GLU 61 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.98 3hcuB1 GLU 61 HG2 0.00 -0.05 -0.02 -0.04 2.34 2.23 3hcuB1 GLU 61 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 3hcuB1 TYR 62 H 0.05 0.28 -0.70 -0.55 8.29 7.37 3hcuB1 TYR 62 HA -0.04 0.18 0.39 -0.75 4.56 4.33 3hcuB1 TYR 62 HB2 -0.21 -0.00 -0.05 -0.04 3.06 2.76 3hcuB1 TYR 62 HB3 -0.12 0.09 -0.05 -0.04 2.98 2.85 3hcuB1 TYR 62 HD2 -0.15 0.08 -0.16 -0.04 7.15 6.88 3hcuB1 TYR 62 HE2 0.05 -0.04 -0.12 -0.04 6.85 6.70 3hcuB1 PRO 63 HA -1.07 0.11 0.25 -0.51 4.44 3.22 3hcuB1 PRO 63 HB2 -0.25 0.15 0.18 -0.04 2.28 2.32 3hcuB1 PRO 63 HB3 -0.82 -0.03 0.08 -0.04 2.02 1.20 3hcuB1 PRO 63 HG2 -0.14 0.01 -0.02 -0.04 2.03 1.84 3hcuB1 PRO 63 HG3 -0.17 -0.00 0.09 -0.04 2.03 1.90 3hcuB1 PRO 63 HD2 -0.10 0.09 0.30 -0.04 3.68 3.93 3hcuB1 PRO 63 HD3 -0.17 -0.01 0.15 -0.04 3.65 3.58 3hcuB1 MET 64 H -0.05 0.48 0.16 -0.55 8.47 8.52 3hcuB1 MET 64 HA 0.09 0.04 0.61 -0.75 4.52 4.51 3hcuB1 MET 64 HB2 0.01 0.22 0.19 -0.04 2.15 2.54 3hcuB1 MET 64 HB3 0.03 -0.07 0.05 -0.04 2.03 2.00 3hcuB1 MET 64 HG2 -0.02 0.01 0.00 -0.04 2.63 2.58 3hcuB1 MET 64 HG3 -0.00 -0.05 0.03 -0.04 2.56 2.50 3hcuB1 MET 64 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 3hcuB1 ALA 65 H 0.00 0.19 -0.43 -0.55 8.40 7.61 3hcuB1 ALA 65 HA -0.05 0.18 0.68 -0.75 4.34 4.40 3hcuB1 ALA 65 HB3 -0.07 -0.04 -0.10 -0.04 1.41 1.17 3hcuB1 ALA 66 H -0.49 0.13 0.04 -0.55 8.40 7.54 3hcuB1 ALA 66 HA -2.00 0.10 0.38 -0.75 4.34 2.07 3hcuB1 ALA 66 HB3 -0.82 0.04 0.07 -0.04 1.41 0.65 3hcuB1 PRO 67 HA -0.39 0.14 0.62 -0.51 4.44 4.30 3hcuB1 PRO 67 HB2 -0.30 -0.04 -0.05 -0.04 2.28 1.85 3hcuB1 PRO 67 HB3 -0.41 0.02 -0.06 -0.04 2.02 1.52 3hcuB1 PRO 67 HG2 -0.19 -0.04 -0.08 -0.04 2.03 1.67 3hcuB1 PRO 67 HG3 -0.32 0.05 -0.03 -0.04 2.03 1.68 3hcuB1 PRO 67 HD2 -0.84 0.08 0.14 -0.04 3.68 3.01 3hcuB1 PRO 67 HD3 -1.97 0.15 0.13 -0.04 3.65 1.91 3hcuB1 LYS 68 H -0.19 0.49 0.38 -0.55 8.42 8.55 3hcuB1 LYS 68 HA -0.11 0.12 0.77 -0.75 4.32 4.34 3hcuB1 LYS 68 HB2 0.08 -0.05 0.19 -0.04 1.87 2.05 3hcuB1 LYS 68 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 3hcuB1 LYS 68 HG2 -0.06 0.04 -0.00 -0.04 1.46 1.40 3hcuB1 LYS 68 HG3 -0.07 0.08 0.09 -0.04 1.46 1.52 3hcuB1 LYS 68 HD2 0.18 -0.03 0.01 -0.04 1.69 1.81 3hcuB1 LYS 68 HD3 0.03 -0.02 0.00 -0.04 1.68 1.66 3hcuB1 LYS 68 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3hcuB1 LYS 68 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 3hcuB1 VAL 69 H -0.08 0.21 0.25 -0.55 8.24 8.08 3hcuB1 VAL 69 HA -0.07 0.37 1.17 -0.75 4.13 4.85 3hcuB1 VAL 69 HB -0.12 -0.04 -0.02 -0.04 2.12 1.90 3hcuB1 VAL 69 HG13 -0.17 -0.00 -0.19 -0.04 0.97 0.56 3hcuB1 VAL 69 HG23 -0.14 0.03 -0.30 -0.04 0.95 0.50 3hcuB1 ARG 70 H -0.07 0.46 0.28 -0.55 8.46 8.58 3hcuB1 ARG 70 HA -0.00 0.14 0.70 -0.75 4.34 4.43 3hcuB1 ARG 70 HB2 0.05 0.11 -0.11 -0.04 1.90 1.91 3hcuB1 ARG 70 HB3 0.02 -0.04 -0.21 -0.04 1.80 1.53 3hcuB1 ARG 70 HG2 0.02 0.04 -0.00 -0.04 1.67 1.68 3hcuB1 ARG 70 HG3 0.03 0.02 -0.18 -0.04 1.67 1.51 3hcuB1 ARG 70 HD2 0.03 -0.00 -0.11 -0.04 3.22 3.10 3hcuB1 ARG 70 HD3 0.02 -0.06 -0.11 -0.04 3.22 3.04 3hcuB1 PHE 71 H 0.23 0.80 0.31 -0.55 8.34 9.13 3hcuB1 PHE 71 HA 0.04 0.05 0.74 -0.75 4.62 4.69 3hcuB1 PHE 71 HB2 0.02 -0.04 0.15 -0.04 3.15 3.23 3hcuB1 PHE 71 HB3 0.07 0.22 -0.05 -0.04 3.06 3.27 3hcuB1 PHE 71 HD2 0.03 0.04 -0.07 -0.04 7.28 7.23 3hcuB1 PHE 71 HE2 -0.25 -0.01 -0.16 -0.04 7.38 6.91 3hcuB1 PHE 71 HZ -0.38 0.03 -0.18 -0.04 7.32 6.75 3hcuB1 MET 72 H 0.19 0.87 0.51 -0.55 8.47 9.48 3hcuB1 MET 72 HA 0.10 0.13 0.72 -0.75 4.52 4.72 3hcuB1 MET 72 HB2 0.10 0.01 -0.02 -0.04 2.15 2.20 3hcuB1 MET 72 HB3 0.08 -0.05 0.01 -0.04 2.03 2.03 3hcuB1 MET 72 HG2 0.06 -0.01 -0.27 -0.04 2.63 2.37 3hcuB1 MET 72 HG3 0.08 -0.02 -0.20 -0.04 2.56 2.37 3hcuB1 MET 72 HE3 0.05 -0.02 -0.04 -0.04 2.10 2.05 3hcuB1 THR 73 H 0.27 0.14 0.27 -0.55 8.28 8.41 3hcuB1 THR 73 HA 0.10 0.09 0.62 -0.75 4.39 4.44 3hcuB1 THR 73 HB 0.39 -0.01 0.15 -0.04 4.32 4.81 3hcuB1 THR 73 HG23 0.01 0.11 -0.03 -0.04 1.22 1.27 3hcuB1 LYS 74 H -0.04 0.09 0.15 -0.55 8.42 8.07 3hcuB1 LYS 74 HA 0.02 0.07 0.30 -0.75 4.32 3.95 3hcuB1 LYS 74 HB2 -1.03 -0.01 0.07 -0.04 1.87 0.86 3hcuB1 LYS 74 HB3 -0.53 -0.04 -0.03 -0.04 1.79 1.15 3hcuB1 LYS 74 HG2 -0.33 0.03 0.09 -0.04 1.46 1.21 3hcuB1 LYS 74 HG3 -0.85 -0.03 0.03 -0.04 1.46 0.57 3hcuB1 LYS 74 HD2 -0.16 -0.06 0.03 -0.04 1.69 1.46 3hcuB1 LYS 74 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 3hcuB1 LYS 74 HE2 -0.00 0.18 -0.01 -0.04 2.99 3.11 3hcuB1 LYS 74 HE3 -0.03 0.07 -0.12 -0.04 2.99 2.87 3hcuB1 ILE 75 H 0.28 0.23 0.11 -0.55 8.25 8.32 3hcuB1 ILE 75 HA 0.58 0.08 0.43 -0.75 4.18 4.51 3hcuB1 ILE 75 HB 0.11 0.19 -0.31 -0.04 1.89 1.84 3hcuB1 ILE 75 HG12 0.00 -0.05 -0.44 -0.04 1.49 0.96 3hcuB1 ILE 75 HG13 0.29 0.02 -0.05 -0.04 1.21 1.42 3hcuB1 ILE 75 HG23 -0.68 -0.01 -0.14 -0.04 0.93 0.05 3hcuB1 ILE 75 HD13 -1.31 -0.00 -0.17 -0.04 0.88 -0.64 3hcuB1 TYR 76 H 0.50 0.24 0.01 -0.55 8.29 8.49 3hcuB1 TYR 76 HA -0.38 0.08 0.68 -0.75 4.56 4.18 3hcuB1 TYR 76 HB2 -1.17 0.00 0.00 -0.04 3.06 1.86 3hcuB1 TYR 76 HB3 -0.13 0.01 0.18 -0.04 2.98 3.00 3hcuB1 TYR 76 HD2 -1.00 0.04 -0.06 -0.04 7.15 6.09 3hcuB1 TYR 76 HE2 -0.28 -0.03 -0.01 -0.04 6.85 6.49 3hcuB1 HIS 77 H -0.13 0.37 0.05 -0.55 8.41 8.15 3hcuB1 HIS 77 HA -0.25 0.21 0.64 -0.75 4.63 4.47 3hcuB1 HIS 77 HB2 -0.17 0.14 -0.29 -0.04 3.26 2.90 3hcuB1 HIS 77 HB3 -0.33 -0.02 -0.15 -0.04 3.20 2.66 3hcuB1 HIS 77 HD2 -0.33 0.08 0.01 -0.04 6.97 6.68 3hcuB1 HIS 77 HE1 -0.21 0.01 -0.06 -0.04 7.75 7.44 3hcuB1 PRO 78 HA -0.17 -0.00 0.34 -0.51 4.44 4.10 3hcuB1 PRO 78 HB2 -0.28 0.04 -0.05 -0.04 2.28 1.95 3hcuB1 PRO 78 HB3 -0.21 0.05 -0.16 -0.04 2.02 1.65 3hcuB1 PRO 78 HG2 -1.08 0.02 -0.05 -0.04 2.03 0.88 3hcuB1 PRO 78 HG3 -1.17 0.13 -0.04 -0.04 2.03 0.91 3hcuB1 PRO 78 HD2 -1.71 0.20 0.19 -0.04 3.68 2.32 3hcuB1 PRO 78 HD3 -0.84 0.12 0.00 -0.04 3.65 2.89 3hcuB1 ASN 79 H 0.85 0.13 -0.58 -0.55 8.53 8.38 3hcuB1 ASN 79 HA 0.01 0.09 1.03 -0.75 4.76 5.13 3hcuB1 ASN 79 HB2 0.11 0.04 0.01 -0.04 2.88 3.00 3hcuB1 ASN 79 HB3 0.02 0.10 0.20 -0.04 2.79 3.06 3hcuB1 ASN 79 HD21 -0.08 0.17 -0.18 -0.04 7.03 6.89 3hcuB1 ASN 79 HD22 -0.04 0.18 -0.50 -0.04 7.74 7.34 3hcuB1 VAL 80 H 0.01 0.50 -0.03 -0.55 8.24 8.17 3hcuB1 VAL 80 HA 0.01 0.45 0.95 -0.75 4.13 4.78 3hcuB1 VAL 80 HB -0.17 0.03 0.01 -0.04 2.12 1.95 3hcuB1 VAL 80 HG13 -0.03 0.06 -0.21 -0.04 0.97 0.75 3hcuB1 VAL 80 HG23 -0.40 -0.03 -0.32 -0.04 0.95 0.16 3hcuB1 ASP 81 H 0.03 0.37 0.15 -0.55 8.40 8.39 3hcuB1 ASP 81 HA 0.01 0.19 0.79 -0.75 4.63 4.87 3hcuB1 ASP 81 HB2 0.02 -0.07 0.19 -0.04 2.71 2.82 3hcuB1 ASP 81 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 3hcuB1 LYS 82 H 0.05 0.12 0.17 -0.55 8.42 8.20 3hcuB1 LYS 82 HA 0.11 0.18 0.45 -0.75 4.32 4.31 3hcuB1 LYS 82 HB2 0.06 -0.06 0.13 -0.04 1.87 1.95 3hcuB1 LYS 82 HB3 0.07 0.08 0.01 -0.04 1.79 1.91 3hcuB1 LYS 82 HG2 0.16 0.07 0.05 -0.04 1.46 1.69 3hcuB1 LYS 82 HG3 0.10 -0.06 0.08 -0.04 1.46 1.54 3hcuB1 LYS 82 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 3hcuB1 LYS 82 HD3 0.07 0.04 0.02 -0.04 1.68 1.77 3hcuB1 LYS 82 HE2 0.11 -0.04 0.02 -0.04 2.99 3.04 3hcuB1 LYS 82 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 3hcuB1 LEU 83 H 0.04 -0.03 -0.13 -0.55 8.37 7.71 3hcuB1 LEU 83 HA 0.04 0.19 0.54 -0.75 4.35 4.36 3hcuB1 LEU 83 HB2 0.03 -0.12 0.03 -0.04 1.64 1.55 3hcuB1 LEU 83 HB3 0.03 0.09 0.09 -0.04 1.64 1.81 3hcuB1 LEU 83 HG 0.03 -0.10 0.01 -0.04 1.64 1.54 3hcuB1 LEU 83 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 3hcuB1 LEU 83 HD23 0.02 0.03 0.00 -0.04 0.89 0.91 3hcuB1 GLY 84 H 0.07 0.21 -0.64 -0.55 8.43 7.52 3hcuB1 GLY 84 HA2 0.13 0.09 0.21 -0.51 4.01 3.93 3hcuB1 GLY 84 HA3 0.13 0.46 0.64 -0.51 4.01 4.73 3hcuB1 ARG 85 H 0.06 -0.11 -0.21 -0.55 8.46 7.65 3hcuB1 ARG 85 HA 0.05 0.22 0.64 -0.75 4.34 4.49 3hcuB1 ARG 85 HB2 0.03 -0.18 0.06 -0.04 1.90 1.77 3hcuB1 ARG 85 HB3 0.02 0.09 -0.07 -0.04 1.80 1.80 3hcuB1 ARG 85 HG2 0.03 0.05 -0.09 -0.04 1.67 1.62 3hcuB1 ARG 85 HG3 0.02 -0.05 -0.03 -0.04 1.67 1.57 3hcuB1 ARG 85 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 3hcuB1 ARG 85 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 3hcuB1 ILE 86 H 0.02 0.30 0.27 -0.55 8.25 8.29 3hcuB1 ILE 86 HA 0.05 0.34 0.91 -0.75 4.18 4.73 3hcuB1 ILE 86 HB -0.02 -0.01 0.11 -0.04 1.89 1.92 3hcuB1 ILE 86 HG12 0.21 0.03 -0.13 -0.04 1.49 1.56 3hcuB1 ILE 86 HG13 0.17 0.01 -0.15 -0.04 1.21 1.20 3hcuB1 ILE 86 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 3hcuB1 ILE 86 HD13 -0.25 0.00 -0.25 -0.04 0.88 0.35 3hcuB1 CYS 87 H 0.00 0.79 0.21 -0.55 8.50 8.96 3hcuB1 CYS 87 HA -0.00 0.11 0.73 -0.75 4.58 4.67 3hcuB1 CYS 87 HB2 -0.00 -0.06 -0.12 -0.04 2.97 2.75 3hcuB1 CYS 87 HB3 -0.00 -0.00 0.11 -0.04 2.97 3.03 3hcuB1 LEU 88 H -0.00 0.32 0.02 -0.55 8.37 8.16 3hcuB1 LEU 88 HA 0.00 0.21 0.82 -0.75 4.35 4.62 3hcuB1 LEU 88 HB2 -0.01 0.07 -0.35 -0.04 1.64 1.30 3hcuB1 LEU 88 HB3 0.00 -0.02 -0.10 -0.04 1.64 1.48 3hcuB1 LEU 88 HG 0.02 -0.19 -0.13 -0.04 1.64 1.30 3hcuB1 LEU 88 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 3hcuB1 LEU 88 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.69 3hcuB1 ASP 89 H 0.01 0.25 0.13 -0.55 8.40 8.25 3hcuB1 ASP 89 HA 0.03 0.08 0.46 -0.75 4.63 4.44 3hcuB1 ASP 89 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 3hcuB1 ASP 89 HB3 0.01 0.18 0.21 -0.04 2.70 3.06 3hcuB1 ILE 90 H 0.05 0.16 -0.06 -0.55 8.25 7.86 3hcuB1 ILE 90 HA 0.13 0.12 -0.09 -0.75 4.18 3.59 3hcuB1 ILE 90 HB 0.20 0.03 0.04 -0.04 1.89 2.11 3hcuB1 ILE 90 HG12 0.07 -0.07 -0.08 -0.04 1.49 1.37 3hcuB1 ILE 90 HG13 0.14 0.06 -0.39 -0.04 1.21 0.98 3hcuB1 ILE 90 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 3hcuB1 ILE 90 HD13 0.11 0.00 -0.12 -0.04 0.88 0.82 3hcuB1 LEU 91 H 0.07 0.19 -0.97 -0.55 8.37 7.11 3hcuB1 LEU 91 HA 0.00 0.17 0.80 -0.75 4.35 4.57 3hcuB1 LEU 91 HB2 -0.01 0.07 0.01 -0.04 1.64 1.66 3hcuB1 LEU 91 HB3 -0.08 0.04 0.10 -0.04 1.64 1.66 3hcuB1 LEU 91 HG 0.02 -0.14 -0.21 -0.04 1.64 1.26 3hcuB1 LEU 91 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3hcuB1 LEU 91 HD23 -0.08 0.08 -0.07 -0.04 0.89 0.78 3hcuB1 LYS 92 H 0.07 0.56 -0.02 -0.55 8.42 8.47 3hcuB1 LYS 92 HA 0.01 0.20 0.93 -0.75 4.32 4.70 3hcuB1 LYS 92 HB2 0.03 0.00 0.32 -0.04 1.87 2.18 3hcuB1 LYS 92 HB3 0.02 -0.04 0.19 -0.04 1.79 1.92 3hcuB1 LYS 92 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.43 3hcuB1 LYS 92 HG3 0.01 0.12 -0.02 -0.04 1.46 1.53 3hcuB1 LYS 92 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3hcuB1 LYS 92 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 3hcuB1 LYS 92 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 3hcuB1 LYS 92 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 3hcuB1 ASP 93 H 0.04 0.09 0.22 -0.55 8.40 8.21 3hcuB1 ASP 93 HA 0.06 0.20 0.69 -0.75 4.63 4.83 3hcuB1 ASP 93 HB2 0.03 -0.02 0.12 -0.04 2.71 2.79 3hcuB1 ASP 93 HB3 0.03 0.03 0.08 -0.04 2.70 2.80 3hcuB1 LYS 94 H 0.06 0.10 0.01 -0.55 8.42 8.04 3hcuB1 LYS 94 HA 0.03 0.17 0.47 -0.75 4.32 4.23 3hcuB1 LYS 94 HB2 0.05 -0.11 -0.32 -0.04 1.87 1.45 3hcuB1 LYS 94 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 3hcuB1 LYS 94 HG2 0.01 0.06 -0.01 -0.04 1.46 1.47 3hcuB1 LYS 94 HG3 0.02 -0.04 -0.00 -0.04 1.46 1.39 3hcuB1 LYS 94 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 3hcuB1 LYS 94 HD3 0.01 -0.06 0.01 -0.04 1.68 1.59 3hcuB1 LYS 94 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3hcuB1 LYS 94 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 3hcuB1 TRP 95 H 0.23 0.15 -0.93 -0.55 7.97 6.87 3hcuB1 TRP 95 HA -0.02 0.07 0.68 -0.75 4.62 4.59 3hcuB1 TRP 95 HB2 -0.02 0.27 -0.10 -0.04 3.23 3.34 3hcuB1 TRP 95 HB3 -0.02 0.06 -0.14 -0.04 3.23 3.09 3hcuB1 TRP 95 HD1 -0.04 0.08 -0.34 -0.04 7.22 6.88 3hcuB1 TRP 95 HE1 -0.11 0.39 -0.62 -0.04 10.20 9.82 3hcuB1 TRP 95 HE3 -0.01 0.32 0.08 -0.04 7.59 7.94 3hcuB1 TRP 95 HZ2 -0.13 0.01 -0.15 -0.04 7.44 7.13 3hcuB1 TRP 95 HZ3 0.00 -0.08 -0.11 -0.04 7.13 6.90 3hcuB1 TRP 95 HH2 0.13 -0.12 -0.40 -0.04 7.19 6.76 3hcuB1 SER 96 H -1.77 0.21 0.18 -0.55 8.46 6.54 3hcuB1 SER 96 HA -0.33 0.23 0.68 -0.75 4.49 4.32 3hcuB1 SER 96 HB2 -0.24 0.12 0.01 -0.04 3.95 3.81 3hcuB1 SER 96 HB3 -0.41 0.00 -0.05 -0.04 3.93 3.43 3hcuB1 PRO 97 HA -0.11 0.41 0.43 -0.51 4.44 4.67 3hcuB1 PRO 97 HB2 -0.10 -0.05 0.01 -0.04 2.28 2.10 3hcuB1 PRO 97 HB3 -0.03 0.05 -0.06 -0.04 2.02 1.93 3hcuB1 PRO 97 HG2 -0.13 -0.01 -0.04 -0.04 2.03 1.80 3hcuB1 PRO 97 HG3 -0.07 0.01 0.05 -0.04 2.03 1.97 3hcuB1 PRO 97 HD2 -0.18 0.05 0.22 -0.04 3.68 3.73 3hcuB1 PRO 97 HD3 -0.07 0.21 0.20 -0.04 3.65 3.95 3hcuB1 ALA 98 H -0.39 -0.09 -0.96 -0.55 8.40 6.41 3hcuB1 ALA 98 HA -0.17 0.13 0.68 -0.75 4.34 4.22 3hcuB1 ALA 98 HB3 -0.18 -0.02 -0.01 -0.04 1.41 1.16 3hcuB1 LEU 99 H -0.78 0.52 0.07 -0.55 8.37 7.64 3hcuB1 LEU 99 HA -0.26 0.01 0.53 -0.75 4.35 3.88 3hcuB1 LEU 99 HB2 -1.93 0.10 0.11 -0.04 1.64 -0.12 3hcuB1 LEU 99 HB3 -0.33 -0.07 0.12 -0.04 1.64 1.32 3hcuB1 LEU 99 HG -0.74 -0.03 0.15 -0.04 1.64 0.99 3hcuB1 LEU 99 HD13 -0.20 0.02 0.07 -0.04 0.93 0.78 3hcuB1 LEU 99 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.53 3hcuB1 GLN 100 H -0.01 0.03 0.18 -0.55 8.47 8.13 3hcuB1 GLN 100 HA 0.26 0.35 0.85 -0.75 4.36 5.07 3hcuB1 GLN 100 HB2 0.02 -0.07 0.04 -0.04 2.15 2.11 3hcuB1 GLN 100 HB3 0.06 -0.19 0.17 -0.04 2.02 2.02 3hcuB1 GLN 100 HG2 0.06 0.05 -0.02 -0.04 2.40 2.46 3hcuB1 GLN 100 HG3 -0.01 0.19 -0.40 -0.04 2.39 2.13 3hcuB1 GLN 100 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 3hcuB1 GLN 100 HE22 -0.00 0.07 -0.03 -0.04 7.69 7.68 3hcuB1 ILE 101 H 0.08 0.25 0.13 -0.55 8.25 8.15 3hcuB1 ILE 101 HA -0.04 0.13 0.38 -0.75 4.18 3.90 3hcuB1 ILE 101 HB -0.13 0.01 0.08 -0.04 1.89 1.81 3hcuB1 ILE 101 HG12 -0.36 0.04 -0.05 -0.04 1.49 1.08 3hcuB1 ILE 101 HG13 -0.10 -0.03 0.02 -0.04 1.21 1.06 3hcuB1 ILE 101 HG23 -0.35 0.02 -0.17 -0.04 0.93 0.39 3hcuB1 ILE 101 HD13 -0.56 0.03 -0.08 -0.04 0.88 0.22 3hcuB1 ARG 102 H -0.00 0.13 -0.08 -0.55 8.46 7.95 3hcuB1 ARG 102 HA -0.02 0.11 0.35 -0.75 4.34 4.02 3hcuB1 ARG 102 HB2 -0.00 0.08 0.06 -0.04 1.90 2.00 3hcuB1 ARG 102 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 3hcuB1 ARG 102 HG2 -0.00 -0.03 -0.19 -0.04 1.67 1.41 3hcuB1 ARG 102 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 3hcuB1 ARG 102 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.09 3hcuB1 ARG 102 HD3 0.00 0.07 -0.03 -0.04 3.22 3.22 3hcuB1 THR 103 H 0.03 0.01 -0.55 -0.55 8.28 7.23 3hcuB1 THR 103 HA 0.01 0.09 0.35 -0.75 4.39 4.08 3hcuB1 THR 103 HB 0.08 0.22 0.09 -0.04 4.32 4.67 3hcuB1 THR 103 HG23 -0.02 0.01 0.02 -0.04 1.22 1.18 3hcuB1 VAL 104 H 0.08 0.35 -0.20 -0.55 8.24 7.92 3hcuB1 VAL 104 HA 0.05 0.01 0.42 -0.75 4.13 3.86 3hcuB1 VAL 104 HB -0.03 0.09 0.11 -0.04 2.12 2.26 3hcuB1 VAL 104 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 3hcuB1 VAL 104 HG23 0.17 0.06 -0.03 -0.04 0.95 1.11 3hcuB1 LEU 105 H -0.03 0.66 -0.03 -0.55 8.37 8.42 3hcuB1 LEU 105 HA -0.06 -0.00 0.27 -0.75 4.35 3.80 3hcuB1 LEU 105 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 3hcuB1 LEU 105 HB3 -0.02 0.03 -0.11 -0.04 1.64 1.50 3hcuB1 LEU 105 HG -0.03 0.01 -0.13 -0.04 1.64 1.45 3hcuB1 LEU 105 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.65 3hcuB1 LEU 105 HD23 -0.08 0.05 -0.22 -0.04 0.89 0.60 3hcuB1 LEU 106 H -0.01 0.61 -0.24 -0.55 8.37 8.18 3hcuB1 LEU 106 HA -0.01 0.05 0.37 -0.75 4.35 4.00 3hcuB1 LEU 106 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 3hcuB1 LEU 106 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.54 3hcuB1 LEU 106 HG -0.00 -0.03 0.01 -0.04 1.64 1.58 3hcuB1 LEU 106 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 3hcuB1 LEU 106 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 3hcuB1 SER 107 H -0.00 0.45 -0.23 -0.55 8.46 8.13 3hcuB1 SER 107 HA -0.01 0.01 0.38 -0.75 4.49 4.12 3hcuB1 SER 107 HB2 0.01 0.10 0.14 -0.04 3.95 4.16 3hcuB1 SER 107 HB3 0.00 0.06 0.14 -0.04 3.93 4.09 3hcuB1 ILE 108 H -0.04 0.63 -0.09 -0.55 8.25 8.21 3hcuB1 ILE 108 HA -0.07 -0.02 0.31 -0.75 4.18 3.65 3hcuB1 ILE 108 HB -0.10 0.14 0.02 -0.04 1.89 1.92 3hcuB1 ILE 108 HG12 -0.10 -0.05 -0.09 -0.04 1.49 1.21 3hcuB1 ILE 108 HG13 -0.07 0.08 -0.03 -0.04 1.21 1.14 3hcuB1 ILE 108 HG23 -0.17 -0.01 -0.25 -0.04 0.93 0.45 3hcuB1 ILE 108 HD13 -0.19 -0.02 -0.19 -0.04 0.88 0.44 3hcuB1 GLN 109 H -0.04 0.50 -0.30 -0.55 8.47 8.09 3hcuB1 GLN 109 HA -0.05 0.02 0.34 -0.75 4.36 3.92 3hcuB1 GLN 109 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 3hcuB1 GLN 109 HB3 -0.01 0.11 0.10 -0.04 2.02 2.18 3hcuB1 GLN 109 HG2 0.01 -0.07 -0.27 -0.04 2.40 2.03 3hcuB1 GLN 109 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 3hcuB1 GLN 109 HE21 0.01 0.00 -0.03 -0.04 6.97 6.92 3hcuB1 GLN 109 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 3hcuB1 ALA 110 H -0.02 0.53 -0.18 -0.55 8.40 8.19 3hcuB1 ALA 110 HA 0.01 0.00 0.48 -0.75 4.34 4.08 3hcuB1 ALA 110 HB3 -0.00 0.02 0.08 -0.04 1.41 1.48 3hcuB1 LEU 111 H -0.03 0.46 -0.31 -0.55 8.37 7.95 3hcuB1 LEU 111 HA 0.01 0.12 0.22 -0.75 4.35 3.94 3hcuB1 LEU 111 HB2 -0.04 0.11 0.09 -0.04 1.64 1.75 3hcuB1 LEU 111 HB3 -0.13 0.12 -0.04 -0.04 1.64 1.56 3hcuB1 LEU 111 HG 0.08 -0.12 0.03 -0.04 1.64 1.60 3hcuB1 LEU 111 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 3hcuB1 LEU 111 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 3hcuB1 LEU 112 H -0.06 0.30 -0.65 -0.55 8.37 7.42 3hcuB1 LEU 112 HA -0.13 0.04 0.57 -0.75 4.35 4.08 3hcuB1 LEU 112 HB2 -0.07 0.16 0.13 -0.04 1.64 1.82 3hcuB1 LEU 112 HB3 -0.20 -0.08 -0.00 -0.04 1.64 1.31 3hcuB1 LEU 112 HG -0.18 0.18 -0.07 -0.04 1.64 1.53 3hcuB1 LEU 112 HD13 -0.31 -0.01 -0.12 -0.04 0.93 0.45 3hcuB1 LEU 112 HD23 -0.74 -0.03 -0.18 -0.04 0.89 -0.11 3hcuB1 SER 113 H 0.03 0.38 0.01 -0.55 8.46 8.34 3hcuB1 SER 113 HA 0.11 -0.05 0.31 -0.75 4.49 4.11 3hcuB1 SER 113 HB2 0.04 0.10 0.07 -0.04 3.95 4.12 3hcuB1 SER 113 HB3 0.05 -0.06 0.10 -0.04 3.93 3.99 3hcuB1 ALA 114 H 0.05 0.22 -0.82 -0.55 8.40 7.30 3hcuB1 ALA 114 HA 0.04 0.06 0.41 -0.75 4.34 4.10 3hcuB1 ALA 114 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 3hcuB1 PRO 115 HA -0.12 0.07 0.42 -0.51 4.44 4.31 3hcuB1 PRO 115 HB2 -0.76 -0.01 0.02 -0.04 2.28 1.49 3hcuB1 PRO 115 HB3 -1.16 -0.11 0.06 -0.04 2.02 0.77 3hcuB1 PRO 115 HG2 -0.75 -0.03 0.09 -0.04 2.03 1.30 3hcuB1 PRO 115 HG3 -0.36 0.10 0.12 -0.04 2.03 1.85 3hcuB1 PRO 115 HD2 -0.06 0.05 0.14 -0.04 3.68 3.77 3hcuB1 PRO 115 HD3 0.05 0.28 0.01 -0.04 3.65 3.95 3hcuB1 ASN 116 H -0.12 0.10 0.06 -0.55 8.53 8.02 3hcuB1 ASN 116 HA -0.08 0.25 0.84 -0.75 4.76 5.02 3hcuB1 ASN 116 HB2 -0.04 -0.06 0.20 -0.04 2.88 2.94 3hcuB1 ASN 116 HB3 -0.04 0.01 0.06 -0.04 2.79 2.78 3hcuB1 ASN 116 HD21 -0.02 -0.00 -0.06 -0.04 7.03 6.91 3hcuB1 ASN 116 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 3hcuB1 PRO 117 HA -0.13 -0.00 0.32 -0.51 4.44 4.12 3hcuB1 PRO 117 HB2 -0.03 0.00 0.10 -0.04 2.28 2.31 3hcuB1 PRO 117 HB3 -0.03 0.16 0.16 -0.04 2.02 2.26 3hcuB1 PRO 117 HG2 -0.05 0.08 -0.04 -0.04 2.03 1.98 3hcuB1 PRO 117 HG3 -0.34 -0.04 -0.06 -0.04 2.03 1.55 3hcuB1 PRO 117 HD2 -0.09 0.13 0.05 -0.04 3.68 3.73 3hcuB1 PRO 117 HD3 -0.24 0.23 -0.84 -0.04 3.65 2.76 3hcuB1 ASP 118 H -0.05 0.89 -0.03 -0.55 8.40 8.65 3hcuB1 ASP 118 HA -0.02 -0.15 0.11 -0.75 4.63 3.82 3hcuB1 ASP 118 HB2 -0.02 0.05 -0.31 -0.04 2.71 2.40 3hcuB1 ASP 118 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 3hcuB1 ASP 119 H -0.02 0.48 0.35 -0.55 8.40 8.67 3hcuB1 ASP 119 HA -0.01 0.04 0.42 -0.75 4.63 4.33 3hcuB1 ASP 119 HB2 -0.00 -0.14 0.25 -0.04 2.71 2.78 3hcuB1 ASP 119 HB3 -0.01 0.18 -0.07 -0.04 2.70 2.76 3hcuB1 PRO 120 HA -0.01 0.12 0.26 -0.51 4.44 4.31 3hcuB1 PRO 120 HB2 -0.00 0.01 0.14 -0.04 2.28 2.39 3hcuB1 PRO 120 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 3hcuB1 PRO 120 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 3hcuB1 PRO 120 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.02 3hcuB1 PRO 120 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 3hcuB1 PRO 120 HD3 0.00 0.21 0.31 -0.04 3.65 4.13 3hcuB1 LEU 121 H -0.01 0.23 0.14 -0.55 8.37 8.19 3hcuB1 LEU 121 HA -0.02 0.18 0.64 -0.75 4.35 4.39 3hcuB1 LEU 121 HB2 -0.04 0.10 -0.11 -0.04 1.64 1.55 3hcuB1 LEU 121 HB3 -0.04 0.13 -0.13 -0.04 1.64 1.55 3hcuB1 LEU 121 HG -0.02 -0.20 -0.32 -0.04 1.64 1.06 3hcuB1 LEU 121 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3hcuB1 LEU 121 HD23 -0.02 0.04 -0.43 -0.04 0.89 0.43 3hcuB1 ALA 122 H -0.03 0.53 0.18 -0.55 8.40 8.53 3hcuB1 ALA 122 HA -0.01 -0.02 0.43 -0.75 4.34 4.00 3hcuB1 ALA 122 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.22 3hcuB1 ASN 123 H -0.01 0.17 0.24 -0.55 8.53 8.39 3hcuB1 ASN 123 HA -0.00 0.08 0.29 -0.75 4.76 4.38 3hcuB1 ASN 123 HB2 0.00 -0.10 0.15 -0.04 2.88 2.89 3hcuB1 ASN 123 HB3 0.00 0.03 0.12 -0.04 2.79 2.91 3hcuB1 ASN 123 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 3hcuB1 ASN 123 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 3hcuB1 ASP 124 H 0.00 0.05 0.03 -0.55 8.40 7.94 3hcuB1 ASP 124 HA 0.01 0.02 0.32 -0.75 4.63 4.23 3hcuB1 ASP 124 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 3hcuB1 ASP 124 HB3 -0.02 0.00 0.13 -0.04 2.70 2.77 3hcuB1 VAL 125 H -0.09 0.12 0.05 -0.55 8.24 7.76 3hcuB1 VAL 125 HA -0.08 -0.04 0.32 -0.75 4.13 3.57 3hcuB1 VAL 125 HB -0.19 0.09 -0.11 -0.04 2.12 1.87 3hcuB1 VAL 125 HG13 -0.11 -0.01 -0.26 -0.04 0.97 0.55 3hcuB1 VAL 125 HG23 -0.58 -0.01 0.01 -0.04 0.95 0.32 3hcuB1 ALA 126 H -0.05 0.40 -0.41 -0.55 8.40 7.79 3hcuB1 ALA 126 HA -0.06 -0.07 0.33 -0.75 4.34 3.79 3hcuB1 ALA 126 HB3 -0.03 0.09 -0.08 -0.04 1.41 1.36 3hcuB1 GLU 127 H 0.01 0.61 0.05 -0.55 8.60 8.72 3hcuB1 GLU 127 HA 0.04 0.13 0.61 -0.75 4.29 4.31 3hcuB1 GLU 127 HB2 0.01 0.03 0.08 -0.04 2.09 2.18 3hcuB1 GLU 127 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 3hcuB1 GLU 127 HG2 0.02 -0.10 -0.07 -0.04 2.34 2.15 3hcuB1 GLU 127 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 3hcuB1 GLN 128 H 0.04 0.35 -0.08 -0.55 8.47 8.24 3hcuB1 GLN 128 HA 0.01 -0.05 0.39 -0.75 4.36 3.96 3hcuB1 GLN 128 HB2 0.04 0.07 -0.11 -0.04 2.15 2.11 3hcuB1 GLN 128 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 3hcuB1 GLN 128 HG2 0.02 0.11 -0.27 -0.04 2.40 2.22 3hcuB1 GLN 128 HG3 0.04 -0.04 -0.13 -0.04 2.39 2.21 3hcuB1 GLN 128 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 3hcuB1 GLN 128 HE22 0.01 0.83 -0.05 -0.04 7.69 8.44 3hcuB1 TRP 129 H 0.22 0.66 -0.40 -0.55 7.97 7.90 3hcuB1 TRP 129 HA -0.04 -0.03 0.36 -0.75 4.62 4.15 3hcuB1 TRP 129 HB2 -0.12 0.07 -0.01 -0.04 3.23 3.13 3hcuB1 TRP 129 HB3 -0.09 0.13 -0.05 -0.04 3.23 3.18 3hcuB1 TRP 129 HD1 -0.05 0.03 0.06 -0.04 7.22 7.21 3hcuB1 TRP 129 HE1 -0.05 0.04 0.05 -0.04 10.20 10.20 3hcuB1 TRP 129 HE3 -0.21 -0.06 -0.13 -0.04 7.59 7.15 3hcuB1 TRP 129 HZ2 -0.07 0.04 0.03 -0.04 7.44 7.40 3hcuB1 TRP 129 HZ3 -0.05 0.03 -0.22 -0.04 7.13 6.85 3hcuB1 TRP 129 HH2 -0.05 0.06 0.03 -0.04 7.19 7.18 3hcuB1 LYS 130 H 0.11 0.32 -0.59 -0.55 8.42 7.70 3hcuB1 LYS 130 HA 0.10 0.11 0.60 -0.75 4.32 4.37 3hcuB1 LYS 130 HB2 0.04 0.03 0.25 -0.04 1.87 2.15 3hcuB1 LYS 130 HB3 0.04 -0.06 0.07 -0.04 1.79 1.80 3hcuB1 LYS 130 HG2 0.06 0.01 0.07 -0.04 1.46 1.55 3hcuB1 LYS 130 HG3 0.07 0.20 0.40 -0.04 1.46 2.09 3hcuB1 LYS 130 HD2 0.02 -0.10 0.08 -0.04 1.69 1.65 3hcuB1 LYS 130 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 3hcuB1 LYS 130 HE2 0.02 -0.15 -0.38 -0.04 2.99 2.43 3hcuB1 LYS 130 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.82 3hcuB1 THR 131 H 0.02 0.38 0.09 -0.55 8.28 8.22 3hcuB1 THR 131 HA 0.00 0.11 0.55 -0.75 4.39 4.30 3hcuB1 THR 131 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 3hcuB1 THR 131 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 3hcuB1 ASN 132 H -0.04 0.19 0.07 -0.55 8.53 8.21 3hcuB1 ASN 132 HA -0.06 0.16 0.77 -0.75 4.76 4.87 3hcuB1 ASN 132 HB2 -0.08 0.04 0.25 -0.04 2.88 3.05 3hcuB1 ASN 132 HB3 -0.08 -0.10 0.21 -0.04 2.79 2.78 3hcuB1 ASN 132 HD21 -0.02 0.03 0.02 -0.04 7.03 7.01 3hcuB1 ASN 132 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.69 3hcuB1 GLU 133 H -0.08 0.50 -0.43 -0.55 8.60 8.04 3hcuB1 GLU 133 HA -0.43 0.06 0.32 -0.75 4.29 3.48 3hcuB1 GLU 133 HB2 -0.03 0.29 0.06 -0.04 2.09 2.37 3hcuB1 GLU 133 HB3 -0.07 -0.08 0.04 -0.04 1.99 1.84 3hcuB1 GLU 133 HG2 -0.11 -0.10 -0.03 -0.04 2.34 2.06 3hcuB1 GLU 133 HG3 -0.18 0.02 0.15 -0.04 2.34 2.29 3hcuB1 ALA 134 H -0.13 0.08 -0.33 -0.55 8.40 7.46 3hcuB1 ALA 134 HA -0.15 0.14 0.49 -0.75 4.34 4.07 3hcuB1 ALA 134 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 3hcuB1 GLN 135 H -0.16 0.11 -0.11 -0.55 8.47 7.76 3hcuB1 GLN 135 HA -0.15 0.04 0.47 -0.75 4.36 3.96 3hcuB1 GLN 135 HB2 -0.10 -0.04 0.12 -0.04 2.15 2.10 3hcuB1 GLN 135 HB3 -0.13 0.18 0.23 -0.04 2.02 2.27 3hcuB1 GLN 135 HG2 -0.10 0.02 -0.18 -0.04 2.40 2.10 3hcuB1 GLN 135 HG3 -0.10 -0.03 0.01 -0.04 2.39 2.23 3hcuB1 GLN 135 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.90 3hcuB1 GLN 135 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.59 3hcuB1 ALA 136 H -0.35 0.70 -0.05 -0.55 8.40 8.16 3hcuB1 ALA 136 HA -0.20 -0.04 0.33 -0.75 4.34 3.69 3hcuB1 ALA 136 HB3 -0.95 0.05 -0.11 -0.04 1.41 0.36 3hcuB1 ILE 137 H -0.61 0.44 -0.34 -0.55 8.25 7.19 3hcuB1 ILE 137 HA -0.46 0.04 0.44 -0.75 4.18 3.45 3hcuB1 ILE 137 HB -0.23 0.10 0.20 -0.04 1.89 1.92 3hcuB1 ILE 137 HG12 -0.06 -0.04 0.09 -0.04 1.49 1.44 3hcuB1 ILE 137 HG13 -0.67 0.17 0.19 -0.04 1.21 0.87 3hcuB1 ILE 137 HG23 -0.09 -0.02 -0.02 -0.04 0.93 0.76 3hcuB1 ILE 137 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.80 3hcuB1 GLU 138 H -0.23 0.46 -0.06 -0.55 8.60 8.22 3hcuB1 GLU 138 HA -0.11 0.06 0.45 -0.75 4.29 3.95 3hcuB1 GLU 138 HB2 -0.11 0.06 0.15 -0.04 2.09 2.15 3hcuB1 GLU 138 HB3 -0.12 0.02 0.08 -0.04 1.99 1.93 3hcuB1 GLU 138 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.24 3hcuB1 GLU 138 HG3 -0.06 0.01 0.06 -0.04 2.34 2.32 3hcuB1 THR 139 H -0.29 0.54 -0.20 -0.55 8.28 7.78 3hcuB1 THR 139 HA -0.21 0.00 0.47 -0.75 4.39 3.89 3hcuB1 THR 139 HB -1.04 0.16 0.10 -0.04 4.32 3.50 3hcuB1 THR 139 HG23 -0.98 -0.04 -0.01 -0.04 1.22 0.15 3hcuB1 ALA 140 H -0.25 0.45 -0.21 -0.55 8.40 7.84 3hcuB1 ALA 140 HA 0.03 -0.08 0.49 -0.75 4.34 4.03 3hcuB1 ALA 140 HB3 0.06 0.05 0.14 -0.04 1.41 1.61 3hcuB1 ARG 141 H -0.09 0.46 -0.08 -0.55 8.46 8.20 3hcuB1 ARG 141 HA 0.02 0.33 0.54 -0.75 4.34 4.48 3hcuB1 ARG 141 HB2 -0.02 0.01 0.13 -0.04 1.90 1.98 3hcuB1 ARG 141 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 3hcuB1 ARG 141 HG2 -0.08 -0.01 0.16 -0.04 1.67 1.70 3hcuB1 ARG 141 HG3 -0.10 0.57 0.33 -0.04 1.67 2.42 3hcuB1 ARG 141 HD2 -0.07 -0.10 -0.14 -0.04 3.22 2.87 3hcuB1 ARG 141 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 3hcuB1 ALA 142 H 0.02 0.53 -0.19 -0.55 8.40 8.22 3hcuB1 ALA 142 HA 0.07 0.02 0.42 -0.75 4.34 4.09 3hcuB1 ALA 142 HB3 0.10 0.03 0.14 -0.04 1.41 1.64 3hcuB1 TRP 143 H 0.43 0.57 -0.14 -0.55 7.97 8.29 3hcuB1 TRP 143 HA 0.19 -0.02 0.36 -0.75 4.62 4.39 3hcuB1 TRP 143 HB2 0.24 0.12 0.15 -0.04 3.23 3.70 3hcuB1 TRP 143 HB3 0.35 -0.05 -0.10 -0.04 3.23 3.39 3hcuB1 TRP 143 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.17 3hcuB1 TRP 143 HE1 -0.03 -0.04 -0.03 -0.04 10.20 10.06 3hcuB1 TRP 143 HE3 0.19 -0.06 -0.38 -0.04 7.59 7.29 3hcuB1 TRP 143 HZ2 0.17 -0.03 -0.04 -0.04 7.44 7.50 3hcuB1 TRP 143 HZ3 0.06 0.03 -0.18 -0.04 7.13 7.00 3hcuB1 TRP 143 HH2 0.14 -0.04 -0.05 -0.04 7.19 7.20 3hcuB1 THR 144 H 0.34 0.52 -0.36 -0.55 8.28 8.22 3hcuB1 THR 144 HA 0.37 -0.02 0.41 -0.75 4.39 4.39 3hcuB1 THR 144 HB 0.20 0.20 0.15 -0.04 4.32 4.83 3hcuB1 THR 144 HG23 0.24 -0.01 -0.31 -0.04 1.22 1.10 3hcuB1 ARG 145 H 0.12 0.52 -0.15 -0.55 8.46 8.41 3hcuB1 ARG 145 HA 0.03 0.08 0.45 -0.75 4.34 4.14 3hcuB1 ARG 145 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 3hcuB1 ARG 145 HB3 0.00 -0.08 0.03 -0.04 1.80 1.71 3hcuB1 ARG 145 HG2 0.05 0.03 0.00 -0.04 1.67 1.71 3hcuB1 ARG 145 HG3 0.04 0.14 0.04 -0.04 1.67 1.85 3hcuB1 ARG 145 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.13 3hcuB1 ARG 145 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 3hcuB1 LEU 146 H 0.01 0.46 -0.18 -0.55 8.37 8.11 3hcuB1 LEU 146 HA -0.20 0.06 0.50 -0.75 4.35 3.95 3hcuB1 LEU 146 HB2 -0.18 0.21 0.13 -0.04 1.64 1.76 3hcuB1 LEU 146 HB3 -0.89 -0.01 -0.02 -0.04 1.64 0.68 3hcuB1 LEU 146 HG -0.20 -0.02 0.00 -0.04 1.64 1.38 3hcuB1 LEU 146 HD13 -0.47 -0.02 -0.04 -0.04 0.93 0.35 3hcuB1 LEU 146 HD23 -0.35 -0.01 0.05 -0.04 0.89 0.54 3hcuB1 TYR 147 H 0.07 0.58 -0.06 -0.55 8.29 8.33 3hcuB1 TYR 147 HA -0.04 0.19 1.07 -0.75 4.56 5.03 3hcuB1 TYR 147 HB2 0.08 0.22 0.04 -0.04 3.06 3.35 3hcuB1 TYR 147 HB3 0.01 -0.13 0.11 -0.04 2.98 2.93 3hcuB1 TYR 147 HD2 -0.09 0.07 0.03 -0.04 7.15 7.13 3hcuB1 TYR 147 HE2 -0.68 -0.03 -0.03 -0.04 6.85 6.07 3hcuB1 ALA 148 H 0.03 0.52 0.01 -0.55 8.40 8.41 3hcuB1 ALA 148 HA -0.11 0.16 1.07 -0.75 4.34 4.71 3hcuB1 ALA 148 HB3 -0.54 -0.00 0.05 -0.04 1.41 0.88 3hcuB1 MET 149 H -0.03 0.14 -0.11 -0.55 8.47 7.91 3hcuB1 MET 149 HA -0.02 0.21 1.00 -0.75 4.52 4.95 3hcuB1 MET 149 HB2 -0.02 0.15 0.09 -0.04 2.15 2.33 3hcuB1 MET 149 HB3 -0.00 -0.05 0.22 -0.04 2.03 2.15 3hcuB1 MET 149 HG2 0.01 0.10 -0.37 -0.04 2.63 2.32 3hcuB1 MET 149 HG3 0.01 -0.12 0.15 -0.04 2.56 2.56 3hcuB1 MET 149 HE3 0.03 -0.04 0.01 -0.04 2.10 2.06 3hcuB1 ASN 150 H -0.03 0.08 -0.05 -0.55 8.53 7.99 3hcuB1 ASN 150 HA -0.01 0.24 0.80 -0.75 4.76 5.03 3hcuB1 ASN 150 HB2 -0.02 0.00 0.15 -0.04 2.88 2.98 3hcuB1 ASN 150 HB3 -0.03 0.07 -0.00 -0.04 2.79 2.79 3hcuB1 ASN 150 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 3hcuB1 ASN 150 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 3hcuB1 ASN 151 H -0.02 0.11 -0.31 -0.55 8.53 7.77 3hcuB1 ASN 151 HA -0.02 0.03 0.23 -0.75 4.76 4.25 3hcuB1 ASN 151 HB2 0.00 0.01 0.08 -0.04 2.88 2.94 3hcuB1 ASN 151 HB3 -0.00 0.02 0.00 -0.04 2.79 2.77 3hcuB1 ASN 151 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 3hcuB1 ASN 151 HD22 0.00 0.01 0.08 -0.04 7.74 7.79 3hcuB1 ILE 152 H -0.00 0.02 -0.35 -0.55 8.25 7.37 3hcuB1 ILE 152 HA -0.00 0.12 0.23 -0.75 4.18 3.77 3hcuB1 ILE 152 HB 0.02 0.00 0.06 -0.04 1.89 1.93 3hcuB1 ILE 152 HG12 0.00 0.02 0.03 -0.04 1.49 1.50 3hcuB1 ILE 152 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.13 3hcuB1 ILE 152 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 3hcuB1 ILE 152 HD13 0.02 -0.00 0.04 -0.04 0.88 0.89