============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 6 0.900 9.095 -11.641 52.410 -99.200 -91.000 PHE 9 1.000 7.475 -2.592 55.529 -99.200 -91.000 TYR 35 0.840 10.918 -1.052 46.568 -99.200 -91.000 TRP 38 1.040 13.325 4.374 40.649 -99.200 -91.000 TRP6 38 1.020 14.032 6.079 42.127 -99.200 -91.000 PHE 45 1.000 17.620 -0.801 54.614 -99.200 -91.000 TYR 48 0.840 19.985 -10.511 50.442 -99.200 -91.000 PHE 50 1.000 12.963 -3.199 55.838 -99.200 -91.000 HIS 82 0.900 4.225 16.211 54.835 -99.200 -91.000 PHE 93 1.000 13.296 4.280 62.432 -99.200 -91.000 PHE 94 1.000 6.727 9.823 60.867 -99.200 -91.000 HIS 101 0.900 11.682 11.666 68.065 -99.200 -91.000 PHE 109 1.000 21.877 -3.561 53.324 -99.200 -91.000 PHE 115 1.000 16.299 -1.356 60.385 -99.200 -91.000 HIS 118 0.900 19.065 3.797 63.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc7A1 ALA 2 HA 0.00 -0.05 0.16 -0.75 4.34 3.69 1uc7A1 ALA 2 HB3 -0.00 0.00 0.13 -0.04 1.41 1.49 1uc7A1 GLN 3 H -0.00 0.05 0.13 -0.55 8.47 8.11 1uc7A1 GLN 3 HA 0.00 0.14 0.59 -0.75 4.36 4.34 1uc7A1 GLN 3 HB2 0.00 -0.03 0.10 -0.04 2.15 2.19 1uc7A1 GLN 3 HB3 0.00 -0.01 0.04 -0.04 2.02 2.00 1uc7A1 GLN 3 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 1uc7A1 GLN 3 HG3 0.00 0.01 0.08 -0.04 2.39 2.44 1uc7A1 GLN 3 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1uc7A1 GLN 3 HE22 0.00 -0.02 0.02 -0.04 7.69 7.66 1uc7A1 THR 4 H -0.01 0.09 -0.01 -0.55 8.28 7.80 1uc7A1 THR 4 HA -0.00 0.22 0.84 -0.75 4.39 4.70 1uc7A1 THR 4 HB -0.01 0.02 0.04 -0.04 4.32 4.33 1uc7A1 THR 4 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 1uc7A1 GLN 5 H -0.03 0.26 0.14 -0.55 8.47 8.30 1uc7A1 GLN 5 HA -0.09 0.12 0.73 -0.75 4.36 4.36 1uc7A1 GLN 5 HB2 -0.06 0.05 -0.31 -0.04 2.15 1.79 1uc7A1 GLN 5 HB3 -0.18 -0.03 -0.09 -0.04 2.02 1.67 1uc7A1 GLN 5 HG2 -0.37 0.12 -0.05 -0.04 2.40 2.06 1uc7A1 GLN 5 HG3 -0.12 0.01 0.08 -0.04 2.39 2.33 1uc7A1 GLN 5 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1uc7A1 GLN 5 HE22 -0.02 0.04 -0.09 -0.04 7.69 7.58 1uc7A1 THR 6 H -0.15 0.18 0.13 -0.55 8.28 7.90 1uc7A1 THR 6 HA -0.08 0.11 0.78 -0.75 4.39 4.44 1uc7A1 THR 6 HB -0.06 0.02 0.11 -0.04 4.32 4.35 1uc7A1 THR 6 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1uc7A1 HIS 7 H 0.02 0.19 0.18 -0.55 8.41 8.26 1uc7A1 HIS 7 HA 0.04 0.24 0.88 -0.75 4.63 5.03 1uc7A1 HIS 7 HB2 0.02 -0.03 -0.02 -0.04 3.26 3.19 1uc7A1 HIS 7 HB3 0.05 0.07 -0.00 -0.04 3.20 3.28 1uc7A1 HIS 7 HD2 0.07 0.03 -0.04 -0.04 6.97 6.99 1uc7A1 HIS 7 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.56 1uc7A1 LEU 8 H 0.15 0.16 0.10 -0.55 8.37 8.23 1uc7A1 LEU 8 HA -0.10 0.09 0.47 -0.75 4.35 4.06 1uc7A1 LEU 8 HB2 -0.22 -0.08 0.06 -0.04 1.64 1.36 1uc7A1 LEU 8 HB3 -0.61 0.04 -0.10 -0.04 1.64 0.92 1uc7A1 LEU 8 HG 0.01 0.17 0.05 -0.04 1.64 1.82 1uc7A1 LEU 8 HD13 -0.29 -0.03 -0.05 -0.04 0.93 0.52 1uc7A1 LEU 8 HD23 -0.12 0.01 -0.03 -0.04 0.89 0.70 1uc7A1 ASN 9 H -0.15 0.20 0.11 -0.55 8.53 8.14 1uc7A1 ASN 9 HA -0.01 0.10 0.71 -0.75 4.76 4.81 1uc7A1 ASN 9 HB2 -0.03 0.02 0.08 -0.04 2.88 2.91 1uc7A1 ASN 9 HB3 -0.07 0.02 0.22 -0.04 2.79 2.91 1uc7A1 ASN 9 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 1uc7A1 ASN 9 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 1uc7A1 PHE 10 H 0.15 0.19 0.01 -0.55 8.34 8.14 1uc7A1 PHE 10 HA -0.07 0.21 0.52 -0.75 4.62 4.52 1uc7A1 PHE 10 HB2 -0.09 -0.05 -0.06 -0.04 3.15 2.91 1uc7A1 PHE 10 HB3 -0.08 0.00 -0.34 -0.04 3.06 2.59 1uc7A1 PHE 10 HD2 -0.12 0.05 -0.33 -0.04 7.28 6.84 1uc7A1 PHE 10 HE2 -0.26 0.01 -0.09 -0.04 7.38 7.00 1uc7A1 PHE 10 HZ -1.20 -0.02 -0.10 -0.04 7.32 5.95 1uc7A1 THR 11 H 0.09 0.74 0.34 -0.55 8.28 8.90 1uc7A1 THR 11 HA 0.02 0.06 0.71 -0.75 4.39 4.44 1uc7A1 THR 11 HB 0.01 0.05 0.22 -0.04 4.32 4.57 1uc7A1 THR 11 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.04 1uc7A1 GLN 12 H 0.01 0.14 0.16 -0.55 8.47 8.23 1uc7A1 GLN 12 HA -0.01 0.26 0.73 -0.75 4.36 4.58 1uc7A1 GLN 12 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 1uc7A1 GLN 12 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 1uc7A1 GLN 12 HG2 -0.00 0.09 0.04 -0.04 2.40 2.48 1uc7A1 GLN 12 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 1uc7A1 GLN 12 HE21 -0.11 -0.05 -0.17 -0.04 6.97 6.60 1uc7A1 GLN 12 HE22 0.02 0.19 -0.22 -0.04 7.69 7.65 1uc7A1 ILE 13 H -0.01 0.63 0.39 -0.55 8.25 8.71 1uc7A1 ILE 13 HA -0.01 0.15 0.87 -0.75 4.18 4.44 1uc7A1 ILE 13 HB -0.01 -0.14 -0.09 -0.04 1.89 1.61 1uc7A1 ILE 13 HG12 -0.01 0.07 -0.13 -0.04 1.49 1.38 1uc7A1 ILE 13 HG13 -0.00 -0.06 -0.29 -0.04 1.21 0.82 1uc7A1 ILE 13 HG23 -0.02 0.05 -0.27 -0.04 0.93 0.66 1uc7A1 ILE 13 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 1uc7A1 LYS 14 H -0.01 0.00 0.17 -0.55 8.42 8.03 1uc7A1 LYS 14 HA 0.01 0.23 0.99 -0.75 4.32 4.79 1uc7A1 LYS 14 HB2 0.00 0.07 -0.06 -0.04 1.87 1.84 1uc7A1 LYS 14 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 1uc7A1 LYS 14 HG2 0.01 0.02 -0.03 -0.04 1.46 1.41 1uc7A1 LYS 14 HG3 0.01 -0.05 -0.23 -0.04 1.46 1.15 1uc7A1 LYS 14 HD2 0.02 0.03 0.09 -0.04 1.69 1.79 1uc7A1 LYS 14 HD3 0.01 0.06 0.03 -0.04 1.68 1.75 1uc7A1 LYS 14 HE2 0.02 0.06 0.00 -0.04 2.99 3.02 1uc7A1 LYS 14 HE3 0.02 -0.13 -0.03 -0.04 2.99 2.81 1uc7A1 THR 15 H -0.01 -0.02 0.18 -0.55 8.28 7.88 1uc7A1 THR 15 HA -0.00 0.40 1.08 -0.75 4.39 5.11 1uc7A1 THR 15 HB -0.02 -0.02 0.17 -0.04 4.32 4.41 1uc7A1 THR 15 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.10 1uc7A1 VAL 16 H -0.04 0.23 0.16 -0.55 8.24 8.03 1uc7A1 VAL 16 HA -0.08 0.16 0.40 -0.75 4.13 3.86 1uc7A1 VAL 16 HB -0.15 -0.04 0.10 -0.04 2.12 1.99 1uc7A1 VAL 16 HG13 -0.61 0.04 -0.07 -0.04 0.97 0.28 1uc7A1 VAL 16 HG23 -0.10 0.03 -0.01 -0.04 0.95 0.83 1uc7A1 ASP 17 H -0.06 0.06 -0.11 -0.55 8.40 7.74 1uc7A1 ASP 17 HA -0.06 0.16 0.43 -0.75 4.63 4.41 1uc7A1 ASP 17 HB2 -0.03 -0.08 0.05 -0.04 2.71 2.61 1uc7A1 ASP 17 HB3 -0.03 0.09 -0.02 -0.04 2.70 2.70 1uc7A1 GLU 18 H -0.03 -0.01 -0.28 -0.55 8.60 7.73 1uc7A1 GLU 18 HA -0.03 0.13 0.49 -0.75 4.29 4.13 1uc7A1 GLU 18 HB2 -0.02 -0.03 0.14 -0.04 2.09 2.13 1uc7A1 GLU 18 HB3 -0.02 0.14 0.09 -0.04 1.99 2.16 1uc7A1 GLU 18 HG2 -0.02 0.12 0.03 -0.04 2.34 2.43 1uc7A1 GLU 18 HG3 -0.02 -0.12 0.08 -0.04 2.34 2.24 1uc7A1 LEU 19 H -0.04 0.33 -0.28 -0.55 8.37 7.84 1uc7A1 LEU 19 HA -0.06 0.06 0.36 -0.75 4.35 3.95 1uc7A1 LEU 19 HB2 -0.01 -0.04 -0.00 -0.04 1.64 1.56 1uc7A1 LEU 19 HB3 -0.02 0.15 0.15 -0.04 1.64 1.87 1uc7A1 LEU 19 HG -0.08 0.04 -0.31 -0.04 1.64 1.25 1uc7A1 LEU 19 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.60 1uc7A1 LEU 19 HD23 0.15 -0.00 -0.10 -0.04 0.89 0.90 1uc7A1 ASN 20 H -0.05 0.41 -0.15 -0.55 8.53 8.19 1uc7A1 ASN 20 HA -0.04 0.08 0.39 -0.75 4.76 4.43 1uc7A1 ASN 20 HB2 -0.04 0.03 0.11 -0.04 2.88 2.94 1uc7A1 ASN 20 HB3 -0.04 0.05 0.14 -0.04 2.79 2.91 1uc7A1 ASN 20 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 1uc7A1 ASN 20 HD22 -0.02 -0.00 -0.12 -0.04 7.74 7.55 1uc7A1 GLN 21 H -0.04 0.47 -0.15 -0.55 8.47 8.20 1uc7A1 GLN 21 HA -0.03 0.02 0.41 -0.75 4.36 4.01 1uc7A1 GLN 21 HB2 -0.03 0.05 0.15 -0.04 2.15 2.28 1uc7A1 GLN 21 HB3 -0.02 -0.00 0.00 -0.04 2.02 1.96 1uc7A1 GLN 21 HG2 -0.02 0.10 0.08 -0.04 2.40 2.52 1uc7A1 GLN 21 HG3 -0.02 -0.07 0.01 -0.04 2.39 2.27 1uc7A1 GLN 21 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1uc7A1 GLN 21 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1uc7A1 ALA 22 H -0.05 0.43 -0.32 -0.55 8.40 7.92 1uc7A1 ALA 22 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1uc7A1 ALA 22 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 1uc7A1 LEU 23 H -0.09 0.45 -0.19 -0.55 8.37 7.99 1uc7A1 LEU 23 HA -0.11 0.06 0.35 -0.75 4.35 3.90 1uc7A1 LEU 23 HB2 -0.08 0.06 0.16 -0.04 1.64 1.74 1uc7A1 LEU 23 HB3 -0.08 -0.00 -0.02 -0.04 1.64 1.50 1uc7A1 LEU 23 HG -0.28 0.14 -0.02 -0.04 1.64 1.44 1uc7A1 LEU 23 HD13 -0.21 0.00 -0.05 -0.04 0.93 0.64 1uc7A1 LEU 23 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.15 1uc7A1 VAL 24 H -0.04 0.55 -0.12 -0.55 8.24 8.08 1uc7A1 VAL 24 HA -0.01 0.02 0.36 -0.75 4.13 3.74 1uc7A1 VAL 24 HB -0.02 0.09 0.15 -0.04 2.12 2.31 1uc7A1 VAL 24 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1uc7A1 VAL 24 HG23 -0.01 0.02 0.02 -0.04 0.95 0.94 1uc7A1 GLU 25 H -0.03 0.44 -0.26 -0.55 8.60 8.21 1uc7A1 GLU 25 HA -0.01 -0.01 0.43 -0.75 4.29 3.95 1uc7A1 GLU 25 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 1uc7A1 GLU 25 HB3 -0.02 0.10 0.08 -0.04 1.99 2.10 1uc7A1 GLU 25 HG2 -0.02 -0.06 -0.00 -0.04 2.34 2.22 1uc7A1 GLU 25 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 1uc7A1 ALA 26 H -0.03 0.36 -0.40 -0.55 8.40 7.79 1uc7A1 ALA 26 HA -0.01 0.09 0.54 -0.75 4.34 4.20 1uc7A1 ALA 26 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 1uc7A1 LYS 27 H -0.00 0.27 -0.61 -0.55 8.42 7.52 1uc7A1 LYS 27 HA 0.01 0.02 0.37 -0.75 4.32 3.97 1uc7A1 LYS 27 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1uc7A1 LYS 27 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 1uc7A1 LYS 27 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 1uc7A1 LYS 27 HG3 -0.00 0.61 0.21 -0.04 1.46 2.25 1uc7A1 LYS 27 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1uc7A1 LYS 27 HD3 0.00 -0.08 0.03 -0.04 1.68 1.60 1uc7A1 LYS 27 HE2 0.00 -0.04 0.04 -0.04 2.99 2.95 1uc7A1 LYS 27 HE3 -0.00 0.06 0.06 -0.04 2.99 3.07 1uc7A1 GLY 28 H 0.02 0.62 0.40 -0.55 8.43 8.92 1uc7A1 GLY 28 HA2 0.02 -0.13 0.44 -0.51 4.01 3.83 1uc7A1 GLY 28 HA3 0.01 0.04 0.55 -0.51 4.01 4.09 1uc7A1 LYS 29 H 0.02 0.74 -0.06 -0.55 8.42 8.56 1uc7A1 LYS 29 HA 0.01 0.16 1.03 -0.75 4.32 4.77 1uc7A1 LYS 29 HB2 0.01 0.00 0.04 -0.04 1.87 1.88 1uc7A1 LYS 29 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 1uc7A1 LYS 29 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 1uc7A1 LYS 29 HG3 0.00 0.11 -0.31 -0.04 1.46 1.22 1uc7A1 LYS 29 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 1uc7A1 LYS 29 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1uc7A1 LYS 29 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.86 1uc7A1 LYS 29 HE3 -0.00 0.08 -0.04 -0.04 2.99 2.99 1uc7A1 PRO 30 HA 0.08 0.09 0.51 -0.51 4.44 4.61 1uc7A1 PRO 30 HB2 0.08 0.02 -0.00 -0.04 2.28 2.34 1uc7A1 PRO 30 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 1uc7A1 PRO 30 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 1uc7A1 PRO 30 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 1uc7A1 PRO 30 HD2 0.01 0.22 0.35 -0.04 3.68 4.22 1uc7A1 PRO 30 HD3 0.02 0.05 0.17 -0.04 3.65 3.85 1uc7A1 VAL 31 H 0.18 0.54 0.32 -0.55 8.24 8.73 1uc7A1 VAL 31 HA 0.06 0.23 1.02 -0.75 4.13 4.70 1uc7A1 VAL 31 HB 0.15 -0.14 0.01 -0.04 2.12 2.09 1uc7A1 VAL 31 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.66 1uc7A1 VAL 31 HG23 -0.00 0.05 -0.24 -0.04 0.95 0.72 1uc7A1 MET 32 H 0.05 0.74 0.32 -0.55 8.47 9.03 1uc7A1 MET 32 HA -0.10 0.30 1.13 -0.75 4.52 5.09 1uc7A1 MET 32 HB2 0.05 0.03 -0.08 -0.04 2.15 2.11 1uc7A1 MET 32 HB3 0.00 -0.02 0.07 -0.04 2.03 2.04 1uc7A1 MET 32 HG2 -0.15 -0.07 -0.29 -0.04 2.63 2.08 1uc7A1 MET 32 HG3 -0.80 0.08 -0.04 -0.04 2.56 1.77 1uc7A1 MET 32 HE3 -0.07 -0.03 -0.12 -0.04 2.10 1.84 1uc7A1 LEU 33 H -0.08 0.71 0.27 -0.55 8.37 8.73 1uc7A1 LEU 33 HA 0.03 0.26 1.01 -0.75 4.35 4.90 1uc7A1 LEU 33 HB2 0.12 0.03 -0.15 -0.04 1.64 1.60 1uc7A1 LEU 33 HB3 0.21 -0.03 0.05 -0.04 1.64 1.83 1uc7A1 LEU 33 HG 0.03 -0.03 -0.46 -0.04 1.64 1.14 1uc7A1 LEU 33 HD13 0.01 0.01 -0.27 -0.04 0.93 0.63 1uc7A1 LEU 33 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.80 1uc7A1 ASP 34 H -0.06 0.68 0.31 -0.55 8.40 8.78 1uc7A1 ASP 34 HA -0.10 0.15 0.91 -0.75 4.63 4.84 1uc7A1 ASP 34 HB2 -0.15 0.04 0.02 -0.04 2.71 2.58 1uc7A1 ASP 34 HB3 -0.42 0.02 0.19 -0.04 2.70 2.45 1uc7A1 LEU 35 H -0.07 0.49 0.32 -0.55 8.37 8.56 1uc7A1 LEU 35 HA -0.03 0.12 0.95 -0.75 4.35 4.64 1uc7A1 LEU 35 HB2 -0.04 -0.02 0.27 -0.04 1.64 1.81 1uc7A1 LEU 35 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.53 1uc7A1 LEU 35 HG -0.01 0.09 -0.12 -0.04 1.64 1.57 1uc7A1 LEU 35 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1uc7A1 LEU 35 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1uc7A1 TYR 36 H 0.01 0.79 0.40 -0.55 8.29 8.94 1uc7A1 TYR 36 HA -0.20 0.14 0.97 -0.75 4.56 4.72 1uc7A1 TYR 36 HB2 -0.17 0.06 -0.16 -0.04 3.06 2.76 1uc7A1 TYR 36 HB3 -0.18 0.06 -0.03 -0.04 2.98 2.79 1uc7A1 TYR 36 HD2 -0.13 -0.04 -0.26 -0.04 7.15 6.68 1uc7A1 TYR 36 HE2 -0.11 -0.03 -0.19 -0.04 6.85 6.49 1uc7A1 ALA 37 H -1.26 0.36 0.20 -0.55 8.40 7.15 1uc7A1 ALA 37 HA -0.63 -0.00 0.64 -0.75 4.34 3.59 1uc7A1 ALA 37 HB3 -1.77 0.04 -0.09 -0.04 1.41 -0.44 1uc7A1 ASP 38 H -0.43 0.14 0.14 -0.55 8.40 7.70 1uc7A1 ASP 38 HA -0.29 0.15 0.45 -0.75 4.63 4.18 1uc7A1 ASP 38 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 1uc7A1 ASP 38 HB3 0.03 0.09 0.04 -0.04 2.70 2.81 1uc7A1 TRP 39 H -1.03 0.01 -0.24 -0.55 7.97 6.16 1uc7A1 TRP 39 HA -0.06 0.21 0.59 -0.75 4.62 4.61 1uc7A1 TRP 39 HB2 -0.05 0.04 0.05 -0.04 3.23 3.23 1uc7A1 TRP 39 HB3 -0.04 0.05 0.05 -0.04 3.23 3.25 1uc7A1 TRP 39 HD1 -0.04 -0.01 0.01 -0.04 7.22 7.14 1uc7A1 TRP 39 HE1 -0.04 0.21 0.20 -0.04 10.20 10.53 1uc7A1 TRP 39 HE3 -0.05 0.01 -0.23 -0.04 7.59 7.28 1uc7A1 TRP 39 HZ2 -0.03 0.17 -0.09 -0.04 7.44 7.46 1uc7A1 TRP 39 HZ3 -0.03 0.01 -0.06 -0.04 7.13 7.01 1uc7A1 TRP 39 HH2 -0.03 0.03 -0.08 -0.04 7.19 7.08 1uc7A1 CYS 40 H -0.64 0.24 -0.50 -0.55 8.50 7.06 1uc7A1 CYS 40 HA -0.04 0.16 0.71 -0.75 4.58 4.64 1uc7A1 CYS 40 HB2 -0.50 0.06 -0.03 -0.04 2.97 2.46 1uc7A1 CYS 40 HB3 -0.66 0.07 0.18 -0.04 2.97 2.53 1uc7A1 VAL 41 H -0.02 0.29 0.15 -0.55 8.24 8.11 1uc7A1 VAL 41 HA -0.05 0.13 0.37 -0.75 4.13 3.83 1uc7A1 VAL 41 HB -0.03 -0.02 0.15 -0.04 2.12 2.18 1uc7A1 VAL 41 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.77 1uc7A1 VAL 41 HG23 -0.00 0.05 0.05 -0.04 0.95 1.01 1uc7A1 ALA 42 H -0.03 0.17 -0.04 -0.55 8.40 7.96 1uc7A1 ALA 42 HA -0.12 0.07 0.40 -0.75 4.34 3.93 1uc7A1 ALA 42 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1uc7A1 CYS 43 H -0.04 0.11 -0.49 -0.55 8.50 7.53 1uc7A1 CYS 43 HA 0.20 0.08 0.41 -0.75 4.58 4.51 1uc7A1 CYS 43 HB2 -0.31 0.30 0.18 -0.04 2.97 3.09 1uc7A1 CYS 43 HB3 -0.03 -0.03 0.09 -0.04 2.97 2.96 1uc7A1 LYS 44 H -0.03 0.43 -0.07 -0.55 8.42 8.19 1uc7A1 LYS 44 HA 0.17 0.02 0.44 -0.75 4.32 4.20 1uc7A1 LYS 44 HB2 -0.01 0.13 0.17 -0.04 1.87 2.11 1uc7A1 LYS 44 HB3 0.03 -0.01 0.01 -0.04 1.79 1.77 1uc7A1 LYS 44 HG2 0.14 -0.05 0.03 -0.04 1.46 1.54 1uc7A1 LYS 44 HG3 -0.06 0.11 0.05 -0.04 1.46 1.52 1uc7A1 LYS 44 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1uc7A1 LYS 44 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1uc7A1 LYS 44 HE2 0.05 -0.10 0.03 -0.04 2.99 2.93 1uc7A1 LYS 44 HE3 -0.06 0.25 0.11 -0.04 2.99 3.26 1uc7A1 GLU 45 H -0.05 0.49 -0.19 -0.55 8.60 8.30 1uc7A1 GLU 45 HA 0.05 0.04 0.39 -0.75 4.29 4.01 1uc7A1 GLU 45 HB2 -0.32 0.06 0.08 -0.04 2.09 1.87 1uc7A1 GLU 45 HB3 -0.64 0.08 0.08 -0.04 1.99 1.47 1uc7A1 GLU 45 HG2 -0.93 -0.05 -0.08 -0.04 2.34 1.24 1uc7A1 GLU 45 HG3 -0.29 0.02 0.03 -0.04 2.34 2.06 1uc7A1 PHE 46 H 0.13 0.46 -0.26 -0.55 8.34 8.12 1uc7A1 PHE 46 HA -0.03 -0.02 0.45 -0.75 4.62 4.27 1uc7A1 PHE 46 HB2 -0.14 0.17 0.24 -0.04 3.15 3.38 1uc7A1 PHE 46 HB3 -0.76 0.01 -0.04 -0.04 3.06 2.22 1uc7A1 PHE 46 HD2 -0.51 -0.03 -0.05 -0.04 7.28 6.65 1uc7A1 PHE 46 HE2 -0.40 0.04 -0.20 -0.04 7.38 6.79 1uc7A1 PHE 46 HZ -0.15 0.14 -0.02 -0.04 7.32 7.26 1uc7A1 GLU 47 H 0.06 0.51 -0.07 -0.55 8.60 8.56 1uc7A1 GLU 47 HA 0.20 0.00 0.37 -0.75 4.29 4.10 1uc7A1 GLU 47 HB2 0.06 0.07 0.18 -0.04 2.09 2.35 1uc7A1 GLU 47 HB3 -0.02 0.05 -0.05 -0.04 1.99 1.92 1uc7A1 GLU 47 HG2 -0.22 -0.04 -0.04 -0.04 2.34 2.00 1uc7A1 GLU 47 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 1uc7A1 LYS 48 H -0.03 0.56 -0.15 -0.55 8.42 8.24 1uc7A1 LYS 48 HA -0.11 0.11 0.49 -0.75 4.32 4.05 1uc7A1 LYS 48 HB2 -0.16 0.02 0.08 -0.04 1.87 1.77 1uc7A1 LYS 48 HB3 -0.38 -0.02 0.10 -0.04 1.79 1.45 1uc7A1 LYS 48 HG2 -1.20 -0.00 -0.11 -0.04 1.46 0.10 1uc7A1 LYS 48 HG3 -0.31 0.01 0.03 -0.04 1.46 1.15 1uc7A1 LYS 48 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.49 1uc7A1 LYS 48 HD3 -0.12 -0.04 -0.05 -0.04 1.68 1.43 1uc7A1 LYS 48 HE2 -0.12 -0.00 -0.03 -0.04 2.99 2.80 1uc7A1 LYS 48 HE3 -0.11 0.03 -0.02 -0.04 2.99 2.84 1uc7A1 TYR 49 H 0.06 0.58 0.02 -0.55 8.29 8.40 1uc7A1 TYR 49 HA 0.06 0.28 1.09 -0.75 4.56 5.24 1uc7A1 TYR 49 HB2 0.05 0.07 0.09 -0.04 3.06 3.23 1uc7A1 TYR 49 HB3 0.06 -0.09 0.08 -0.04 2.98 2.99 1uc7A1 TYR 49 HD2 -0.05 0.02 0.04 -0.04 7.15 7.12 1uc7A1 TYR 49 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.73 1uc7A1 THR 50 H 0.08 0.44 0.21 -0.55 8.28 8.45 1uc7A1 THR 50 HA 0.11 0.06 1.01 -0.75 4.39 4.81 1uc7A1 THR 50 HB -0.17 0.05 0.24 -0.04 4.32 4.40 1uc7A1 THR 50 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 1uc7A1 PHE 51 H -0.01 0.67 0.19 -0.55 8.34 8.63 1uc7A1 PHE 51 HA 0.13 0.08 0.41 -0.75 4.62 4.48 1uc7A1 PHE 51 HB2 0.17 0.14 0.08 -0.04 3.15 3.49 1uc7A1 PHE 51 HB3 0.20 -0.04 0.08 -0.04 3.06 3.26 1uc7A1 PHE 51 HD2 0.07 0.01 -0.15 -0.04 7.28 7.17 1uc7A1 PHE 51 HE2 -0.40 -0.01 -0.11 -0.04 7.38 6.82 1uc7A1 PHE 51 HZ -0.46 -0.01 -0.09 -0.04 7.32 6.72 1uc7A1 SER 52 H 0.19 0.01 -0.69 -0.55 8.46 7.42 1uc7A1 SER 52 HA 0.14 0.21 0.66 -0.75 4.49 4.75 1uc7A1 SER 52 HB2 0.02 -0.02 0.09 -0.04 3.95 3.99 1uc7A1 SER 52 HB3 0.16 0.09 -0.01 -0.04 3.93 4.12 1uc7A1 ASP 53 H 0.16 0.26 -0.42 -0.55 8.40 7.86 1uc7A1 ASP 53 HA 0.08 0.16 0.56 -0.75 4.63 4.68 1uc7A1 ASP 53 HB2 0.12 0.12 0.19 -0.04 2.71 3.10 1uc7A1 ASP 53 HB3 0.15 0.09 0.22 -0.04 2.70 3.11 1uc7A1 PRO 54 HA 0.04 0.13 0.38 -0.51 4.44 4.47 1uc7A1 PRO 54 HB2 0.03 -0.03 0.07 -0.04 2.28 2.32 1uc7A1 PRO 54 HB3 0.02 0.06 0.08 -0.04 2.02 2.15 1uc7A1 PRO 54 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1uc7A1 PRO 54 HG3 0.02 0.12 0.13 -0.04 2.03 2.26 1uc7A1 PRO 54 HD2 0.05 0.01 0.24 -0.04 3.68 3.94 1uc7A1 PRO 54 HD3 0.05 0.28 0.33 -0.04 3.65 4.27 1uc7A1 GLN 55 H 0.06 0.10 -0.15 -0.55 8.47 7.94 1uc7A1 GLN 55 HA 0.04 0.13 0.46 -0.75 4.36 4.24 1uc7A1 GLN 55 HB2 0.05 0.01 0.07 -0.04 2.15 2.23 1uc7A1 GLN 55 HB3 0.07 -0.04 0.02 -0.04 2.02 2.03 1uc7A1 GLN 55 HG2 0.04 -0.01 -0.04 -0.04 2.40 2.36 1uc7A1 GLN 55 HG3 0.06 0.03 -0.17 -0.04 2.39 2.26 1uc7A1 GLN 55 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1uc7A1 GLN 55 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 1uc7A1 VAL 56 H 0.12 0.09 -0.25 -0.55 8.24 7.66 1uc7A1 VAL 56 HA 0.18 0.06 0.42 -0.75 4.13 4.04 1uc7A1 VAL 56 HB 0.22 0.19 0.13 -0.04 2.12 2.62 1uc7A1 VAL 56 HG13 0.46 -0.00 -0.21 -0.04 0.97 1.18 1uc7A1 VAL 56 HG23 0.28 -0.04 0.07 -0.04 0.95 1.23 1uc7A1 GLN 57 H 0.10 0.50 -0.19 -0.55 8.47 8.34 1uc7A1 GLN 57 HA 0.05 0.04 0.31 -0.75 4.36 4.01 1uc7A1 GLN 57 HB2 0.04 0.04 -0.02 -0.04 2.15 2.17 1uc7A1 GLN 57 HB3 0.01 -0.03 -0.08 -0.04 2.02 1.88 1uc7A1 GLN 57 HG2 0.07 0.00 -0.09 -0.04 2.40 2.35 1uc7A1 GLN 57 HG3 0.09 0.27 -0.21 -0.04 2.39 2.51 1uc7A1 GLN 57 HE21 -0.00 0.31 -0.27 -0.04 6.97 6.97 1uc7A1 GLN 57 HE22 0.10 0.30 0.08 -0.04 7.69 8.14 1uc7A1 LYS 58 H 0.05 0.35 -0.34 -0.55 8.42 7.92 1uc7A1 LYS 58 HA 0.01 0.05 0.45 -0.75 4.32 4.08 1uc7A1 LYS 58 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 1uc7A1 LYS 58 HB3 0.03 0.07 0.13 -0.04 1.79 1.97 1uc7A1 LYS 58 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 1uc7A1 LYS 58 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1uc7A1 LYS 58 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 1uc7A1 LYS 58 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1uc7A1 LYS 58 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1uc7A1 LYS 58 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1uc7A1 ALA 59 H 0.05 0.40 -0.23 -0.55 8.40 8.07 1uc7A1 ALA 59 HA 0.01 0.03 0.42 -0.75 4.34 4.05 1uc7A1 ALA 59 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1uc7A1 LEU 60 H 0.04 0.29 -0.54 -0.55 8.37 7.61 1uc7A1 LEU 60 HA 0.03 0.14 0.71 -0.75 4.35 4.48 1uc7A1 LEU 60 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 1uc7A1 LEU 60 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 1uc7A1 LEU 60 HG 0.14 0.05 -0.14 -0.04 1.64 1.65 1uc7A1 LEU 60 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 1uc7A1 LEU 60 HD23 0.13 0.01 -0.11 -0.04 0.89 0.88 1uc7A1 ALA 61 H 0.00 0.38 -0.42 -0.55 8.40 7.81 1uc7A1 ALA 61 HA -0.02 0.04 0.39 -0.75 4.34 3.99 1uc7A1 ALA 61 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1uc7A1 ASP 62 H -0.00 0.13 -0.33 -0.55 8.40 7.64 1uc7A1 ASP 62 HA -0.01 0.22 0.90 -0.75 4.63 4.98 1uc7A1 ASP 62 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 1uc7A1 ASP 62 HB3 -0.00 0.01 0.19 -0.04 2.70 2.85 1uc7A1 THR 63 H -0.01 0.49 -0.36 -0.55 8.28 7.85 1uc7A1 THR 63 HA 0.02 0.28 0.91 -0.75 4.39 4.85 1uc7A1 THR 63 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 1uc7A1 THR 63 HG23 0.07 0.00 -0.36 -0.04 1.22 0.90 1uc7A1 VAL 64 H 0.01 0.71 0.27 -0.55 8.24 8.69 1uc7A1 VAL 64 HA -0.03 0.05 0.58 -0.75 4.13 3.97 1uc7A1 VAL 64 HB -0.00 -0.02 0.17 -0.04 2.12 2.22 1uc7A1 VAL 64 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 1uc7A1 VAL 64 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1uc7A1 LEU 65 H -0.08 0.19 0.22 -0.55 8.37 8.15 1uc7A1 LEU 65 HA -0.03 0.20 0.97 -0.75 4.35 4.74 1uc7A1 LEU 65 HB2 -0.33 0.05 0.14 -0.04 1.64 1.45 1uc7A1 LEU 65 HB3 -0.68 -0.07 -0.07 -0.04 1.64 0.78 1uc7A1 LEU 65 HG -0.18 0.27 -0.04 -0.04 1.64 1.64 1uc7A1 LEU 65 HD13 -0.51 -0.01 -0.09 -0.04 0.93 0.28 1uc7A1 LEU 65 HD23 -0.18 -0.00 -0.17 -0.04 0.89 0.50 1uc7A1 LEU 66 H 0.10 0.79 0.45 -0.55 8.37 9.17 1uc7A1 LEU 66 HA 0.09 0.28 1.08 -0.75 4.35 5.04 1uc7A1 LEU 66 HB2 0.02 -0.04 0.05 -0.04 1.64 1.63 1uc7A1 LEU 66 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 1uc7A1 LEU 66 HG -0.01 0.07 -0.27 -0.04 1.64 1.39 1uc7A1 LEU 66 HD13 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1uc7A1 LEU 66 HD23 -0.01 0.03 -0.17 -0.04 0.89 0.69 1uc7A1 GLN 67 H 0.02 0.54 0.30 -0.55 8.47 8.77 1uc7A1 GLN 67 HA -0.13 0.24 0.90 -0.75 4.36 4.62 1uc7A1 GLN 67 HB2 -0.68 0.05 -0.27 -0.04 2.15 1.20 1uc7A1 GLN 67 HB3 -0.19 -0.04 -0.12 -0.04 2.02 1.62 1uc7A1 GLN 67 HG2 -0.22 -0.08 -0.31 -0.04 2.40 1.75 1uc7A1 GLN 67 HG3 -0.36 0.08 -0.02 -0.04 2.39 2.05 1uc7A1 GLN 67 HE21 -0.54 0.00 -0.11 -0.04 6.97 6.29 1uc7A1 GLN 67 HE22 -0.53 -0.00 -0.13 -0.04 7.69 6.99 1uc7A1 ALA 68 H -0.07 0.66 0.38 -0.55 8.40 8.83 1uc7A1 ALA 68 HA -0.02 0.30 1.08 -0.75 4.34 4.94 1uc7A1 ALA 68 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1uc7A1 ASN 69 H 0.00 0.27 0.16 -0.55 8.53 8.41 1uc7A1 ASN 69 HA 0.09 0.28 0.89 -0.75 4.76 5.27 1uc7A1 ASN 69 HB2 0.01 0.08 0.02 -0.04 2.88 2.94 1uc7A1 ASN 69 HB3 0.03 0.01 0.23 -0.04 2.79 3.02 1uc7A1 ASN 69 HD21 0.11 -0.02 -0.02 -0.04 7.03 7.06 1uc7A1 ASN 69 HD22 0.01 0.09 -0.02 -0.04 7.74 7.79 1uc7A1 VAL 70 H -0.03 0.69 0.25 -0.55 8.24 8.60 1uc7A1 VAL 70 HA 0.08 0.12 0.82 -0.75 4.13 4.39 1uc7A1 VAL 70 HB 0.14 -0.03 0.14 -0.04 2.12 2.32 1uc7A1 VAL 70 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1uc7A1 VAL 70 HG23 -0.00 0.06 -0.12 -0.04 0.95 0.84 1uc7A1 THR 71 H 0.05 0.13 -0.28 -0.55 8.28 7.63 1uc7A1 THR 71 HA 0.46 0.01 0.39 -0.75 4.39 4.49 1uc7A1 THR 71 HB 0.11 0.03 0.11 -0.04 4.32 4.54 1uc7A1 THR 71 HG23 0.25 0.04 -0.10 -0.04 1.22 1.37 1uc7A1 ALA 72 H 0.13 0.09 -0.09 -0.55 8.40 7.97 1uc7A1 ALA 72 HA 0.10 0.10 0.33 -0.75 4.34 4.12 1uc7A1 ALA 72 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 1uc7A1 ASN 73 H 0.14 0.04 -0.41 -0.55 8.53 7.76 1uc7A1 ASN 73 HA 0.11 -0.01 0.29 -0.75 4.76 4.39 1uc7A1 ASN 73 HB2 0.06 0.11 -0.18 -0.04 2.88 2.84 1uc7A1 ASN 73 HB3 -0.00 0.16 0.31 -0.04 2.79 3.21 1uc7A1 ASN 73 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.95 1uc7A1 ASN 73 HD22 -0.11 0.02 0.06 -0.04 7.74 7.67 1uc7A1 ASP 74 H 0.05 -0.06 -0.06 -0.55 8.40 7.78 1uc7A1 ASP 74 HA 0.02 0.33 0.66 -0.75 4.63 4.88 1uc7A1 ASP 74 HB2 0.02 -0.06 0.18 -0.04 2.71 2.81 1uc7A1 ASP 74 HB3 0.03 0.13 0.02 -0.04 2.70 2.84 1uc7A1 ALA 75 H 0.01 0.22 0.16 -0.55 8.40 8.24 1uc7A1 ALA 75 HA 0.02 0.14 0.37 -0.75 4.34 4.11 1uc7A1 ALA 75 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1uc7A1 GLN 76 H 0.02 0.07 -0.19 -0.55 8.47 7.82 1uc7A1 GLN 76 HA 0.01 0.11 0.54 -0.75 4.36 4.26 1uc7A1 GLN 76 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 1uc7A1 GLN 76 HB3 0.01 0.11 0.00 -0.04 2.02 2.10 1uc7A1 GLN 76 HG2 0.01 -0.02 0.02 -0.04 2.40 2.36 1uc7A1 GLN 76 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 1uc7A1 GLN 76 HE21 -0.00 0.06 -0.04 -0.04 6.97 6.95 1uc7A1 GLN 76 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 1uc7A1 ASP 77 H 0.04 0.09 -0.24 -0.55 8.40 7.73 1uc7A1 ASP 77 HA 0.05 0.13 0.47 -0.75 4.63 4.52 1uc7A1 ASP 77 HB2 0.07 0.11 0.09 -0.04 2.71 2.93 1uc7A1 ASP 77 HB3 0.09 0.07 0.05 -0.04 2.70 2.86 1uc7A1 VAL 78 H 0.04 0.53 -0.14 -0.55 8.24 8.13 1uc7A1 VAL 78 HA 0.05 0.07 0.35 -0.75 4.13 3.84 1uc7A1 VAL 78 HB 0.03 0.05 0.06 -0.04 2.12 2.22 1uc7A1 VAL 78 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1uc7A1 VAL 78 HG23 0.03 0.05 -0.09 -0.04 0.95 0.90 1uc7A1 ALA 79 H 0.03 0.40 -0.23 -0.55 8.40 8.05 1uc7A1 ALA 79 HA 0.04 0.06 0.42 -0.75 4.34 4.11 1uc7A1 ALA 79 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 1uc7A1 LEU 80 H 0.05 0.46 -0.23 -0.55 8.37 8.10 1uc7A1 LEU 80 HA 0.10 -0.02 0.43 -0.75 4.35 4.09 1uc7A1 LEU 80 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 1uc7A1 LEU 80 HB3 0.05 0.13 0.14 -0.04 1.64 1.92 1uc7A1 LEU 80 HG 0.08 0.03 -0.31 -0.04 1.64 1.39 1uc7A1 LEU 80 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.77 1uc7A1 LEU 80 HD23 0.04 -0.00 -0.21 -0.04 0.89 0.67 1uc7A1 LEU 81 H 0.07 0.52 -0.13 -0.55 8.37 8.28 1uc7A1 LEU 81 HA 0.06 0.01 0.38 -0.75 4.35 4.05 1uc7A1 LEU 81 HB2 0.06 0.10 0.09 -0.04 1.64 1.84 1uc7A1 LEU 81 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 1uc7A1 LEU 81 HG 0.07 0.16 0.04 -0.04 1.64 1.87 1uc7A1 LEU 81 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.86 1uc7A1 LEU 81 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 1uc7A1 LYS 82 H 0.07 0.44 -0.21 -0.55 8.42 8.16 1uc7A1 LYS 82 HA 0.04 0.07 0.50 -0.75 4.32 4.18 1uc7A1 LYS 82 HB2 0.04 0.00 0.09 -0.04 1.87 1.96 1uc7A1 LYS 82 HB3 0.06 0.00 0.16 -0.04 1.79 1.97 1uc7A1 LYS 82 HG2 0.06 0.03 -0.28 -0.04 1.46 1.22 1uc7A1 LYS 82 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 1uc7A1 LYS 82 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.65 1uc7A1 LYS 82 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1uc7A1 LYS 82 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1uc7A1 LYS 82 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1uc7A1 HIS 83 H 0.16 0.45 -0.15 -0.55 8.41 8.32 1uc7A1 HIS 83 HA 0.03 0.02 0.41 -0.75 4.63 4.34 1uc7A1 HIS 83 HB2 0.03 -0.05 0.13 -0.04 3.26 3.33 1uc7A1 HIS 83 HB3 0.03 0.10 0.21 -0.04 3.20 3.49 1uc7A1 HIS 83 HD2 0.05 -0.01 -0.10 -0.04 6.97 6.87 1uc7A1 HIS 83 HE1 0.04 0.00 -0.01 -0.04 7.75 7.73 1uc7A1 LEU 84 H 0.06 0.36 -0.29 -0.55 8.37 7.96 1uc7A1 LEU 84 HA -0.15 0.10 0.54 -0.75 4.35 4.08 1uc7A1 LEU 84 HB2 0.05 0.02 -0.01 -0.04 1.64 1.65 1uc7A1 LEU 84 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1uc7A1 LEU 84 HG 0.17 0.03 -0.05 -0.04 1.64 1.75 1uc7A1 LEU 84 HD13 0.11 -0.03 -0.16 -0.04 0.93 0.81 1uc7A1 LEU 84 HD23 0.16 -0.00 -0.10 -0.04 0.89 0.91 1uc7A1 ASN 85 H 0.00 0.23 -0.49 -0.55 8.53 7.72 1uc7A1 ASN 85 HA 0.01 0.03 0.29 -0.75 4.76 4.33 1uc7A1 ASN 85 HB2 -0.02 0.02 -0.16 -0.04 2.88 2.68 1uc7A1 ASN 85 HB3 -0.02 0.18 0.09 -0.04 2.79 3.00 1uc7A1 ASN 85 HD21 -0.00 -0.06 0.03 -0.04 7.03 6.96 1uc7A1 ASN 85 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 1uc7A1 VAL 86 H 0.03 0.47 0.03 -0.55 8.24 8.21 1uc7A1 VAL 86 HA 0.02 0.14 0.77 -0.75 4.13 4.32 1uc7A1 VAL 86 HB 0.04 -0.04 0.02 -0.04 2.12 2.09 1uc7A1 VAL 86 HG13 0.03 -0.04 -0.19 -0.04 0.97 0.74 1uc7A1 VAL 86 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1uc7A1 LEU 87 H 0.03 0.15 0.13 -0.55 8.37 8.14 1uc7A1 LEU 87 HA 0.03 0.13 0.57 -0.75 4.35 4.33 1uc7A1 LEU 87 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 1uc7A1 LEU 87 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 1uc7A1 LEU 87 HG 0.02 0.06 -0.02 -0.04 1.64 1.67 1uc7A1 LEU 87 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.91 1uc7A1 LEU 87 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1uc7A1 GLY 88 H 0.05 0.23 0.08 -0.55 8.43 8.24 1uc7A1 GLY 88 HA2 0.09 0.07 0.36 -0.51 4.01 4.03 1uc7A1 GLY 88 HA3 0.07 0.07 0.29 -0.51 4.01 3.93 1uc7A1 LEU 89 H 0.10 0.12 0.10 -0.55 8.37 8.15 1uc7A1 LEU 89 HA 0.00 0.16 0.68 -0.75 4.35 4.44 1uc7A1 LEU 89 HB2 -0.11 -0.05 0.00 -0.04 1.64 1.45 1uc7A1 LEU 89 HB3 -0.14 -0.01 0.04 -0.04 1.64 1.49 1uc7A1 LEU 89 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 1uc7A1 LEU 89 HD13 -0.43 -0.01 -0.28 -0.04 0.93 0.17 1uc7A1 LEU 89 HD23 -0.02 0.05 -0.29 -0.04 0.89 0.59 1uc7A1 PRO 90 HA -0.03 0.04 0.40 -0.51 4.44 4.34 1uc7A1 PRO 90 HB2 0.04 0.11 -0.14 -0.04 2.28 2.25 1uc7A1 PRO 90 HB3 0.08 -0.12 -0.05 -0.04 2.02 1.88 1uc7A1 PRO 90 HG2 0.18 0.10 -0.44 -0.04 2.03 1.83 1uc7A1 PRO 90 HG3 0.28 -0.09 -0.26 -0.04 2.03 1.93 1uc7A1 PRO 90 HD2 0.09 0.28 0.23 -0.04 3.68 4.24 1uc7A1 PRO 90 HD3 0.07 -0.13 0.15 -0.04 3.65 3.70 1uc7A1 THR 91 H -0.04 0.23 0.22 -0.55 8.28 8.14 1uc7A1 THR 91 HA 0.02 0.40 0.89 -0.75 4.39 4.95 1uc7A1 THR 91 HB 0.00 -0.14 0.09 -0.04 4.32 4.24 1uc7A1 THR 91 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 1uc7A1 ILE 92 H 0.01 0.66 0.35 -0.55 8.25 8.72 1uc7A1 ILE 92 HA -0.11 0.25 1.12 -0.75 4.18 4.70 1uc7A1 ILE 92 HB 0.04 -0.04 0.18 -0.04 1.89 2.03 1uc7A1 ILE 92 HG12 -0.18 -0.03 -0.02 -0.04 1.49 1.23 1uc7A1 ILE 92 HG13 -0.24 -0.09 -0.28 -0.04 1.21 0.56 1uc7A1 ILE 92 HG23 -0.27 0.02 -0.16 -0.04 0.93 0.48 1uc7A1 ILE 92 HD13 -0.57 -0.00 -0.08 -0.04 0.88 0.19 1uc7A1 LEU 93 H -0.14 0.62 0.33 -0.55 8.37 8.63 1uc7A1 LEU 93 HA -0.04 0.18 0.93 -0.75 4.35 4.66 1uc7A1 LEU 93 HB2 0.02 0.00 0.00 -0.04 1.64 1.62 1uc7A1 LEU 93 HB3 -0.26 0.00 -0.01 -0.04 1.64 1.33 1uc7A1 LEU 93 HG -0.00 0.00 -0.18 -0.04 1.64 1.42 1uc7A1 LEU 93 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1uc7A1 LEU 93 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.66 1uc7A1 PHE 94 H 0.03 0.18 0.14 -0.55 8.34 8.13 1uc7A1 PHE 94 HA 0.10 0.35 1.14 -0.75 4.62 5.46 1uc7A1 PHE 94 HB2 -0.01 -0.05 0.09 -0.04 3.15 3.14 1uc7A1 PHE 94 HB3 0.00 0.10 0.03 -0.04 3.06 3.16 1uc7A1 PHE 94 HD2 0.06 0.01 -0.18 -0.04 7.28 7.13 1uc7A1 PHE 94 HE2 0.10 0.01 -0.11 -0.04 7.38 7.35 1uc7A1 PHE 94 HZ 0.18 -0.08 -0.12 -0.04 7.32 7.26 1uc7A1 PHE 95 H 0.39 0.77 0.37 -0.55 8.34 9.32 1uc7A1 PHE 95 HA 0.18 0.23 0.89 -0.75 4.62 5.16 1uc7A1 PHE 95 HB2 0.06 0.02 -0.01 -0.04 3.15 3.18 1uc7A1 PHE 95 HB3 0.08 -0.04 -0.25 -0.04 3.06 2.81 1uc7A1 PHE 95 HD2 0.04 0.09 -0.41 -0.04 7.28 6.97 1uc7A1 PHE 95 HE2 0.01 -0.02 -0.18 -0.04 7.38 7.15 1uc7A1 PHE 95 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.14 1uc7A1 ASP 96 H 0.28 0.44 0.25 -0.55 8.40 8.82 1uc7A1 ASP 96 HA 0.06 0.24 0.69 -0.75 4.63 4.87 1uc7A1 ASP 96 HB2 0.06 -0.06 0.19 -0.04 2.71 2.87 1uc7A1 ASP 96 HB3 0.00 0.07 0.10 -0.04 2.70 2.84 1uc7A1 GLY 97 H 0.05 0.17 0.07 -0.55 8.43 8.16 1uc7A1 GLY 97 HA2 0.05 0.42 0.22 -0.51 4.01 4.19 1uc7A1 GLY 97 HA3 0.04 0.07 0.18 -0.51 4.01 3.79 1uc7A1 GLN 98 H 0.09 -0.04 -0.48 -0.55 8.47 7.50 1uc7A1 GLN 98 HA 0.04 0.20 0.74 -0.75 4.36 4.59 1uc7A1 GLN 98 HB2 0.08 -0.06 -0.04 -0.04 2.15 2.09 1uc7A1 GLN 98 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1uc7A1 GLN 98 HG2 0.07 -0.08 -0.03 -0.04 2.40 2.32 1uc7A1 GLN 98 HG3 0.05 0.02 -0.01 -0.04 2.39 2.42 1uc7A1 GLN 98 HE21 0.02 0.02 -0.02 -0.04 6.97 6.96 1uc7A1 GLN 98 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1uc7A1 GLY 99 H 0.11 0.51 -0.28 -0.55 8.43 8.22 1uc7A1 GLY 99 HA2 0.10 0.11 0.20 -0.51 4.01 3.91 1uc7A1 GLY 99 HA3 0.06 0.11 0.43 -0.51 4.01 4.11 1uc7A1 GLN 100 H 0.19 -0.05 -0.10 -0.55 8.47 7.96 1uc7A1 GLN 100 HA 0.19 0.21 0.92 -0.75 4.36 4.93 1uc7A1 GLN 100 HB2 0.07 0.02 -0.08 -0.04 2.15 2.13 1uc7A1 GLN 100 HB3 0.08 -0.07 0.03 -0.04 2.02 2.01 1uc7A1 GLN 100 HG2 -0.03 -0.04 0.01 -0.04 2.40 2.30 1uc7A1 GLN 100 HG3 -0.07 0.26 -0.02 -0.04 2.39 2.52 1uc7A1 GLN 100 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1uc7A1 GLN 100 HE22 0.02 -0.02 0.00 -0.04 7.69 7.64 1uc7A1 GLU 101 H 0.07 0.12 0.16 -0.55 8.60 8.40 1uc7A1 GLU 101 HA -0.40 0.23 0.64 -0.75 4.29 4.00 1uc7A1 GLU 101 HB2 -0.47 -0.00 0.05 -0.04 2.09 1.63 1uc7A1 GLU 101 HB3 -0.18 -0.00 0.04 -0.04 1.99 1.80 1uc7A1 GLU 101 HG2 -0.35 -0.06 0.08 -0.04 2.34 1.98 1uc7A1 GLU 101 HG3 -0.92 -0.05 -0.09 -0.04 2.34 1.24 1uc7A1 HIS 102 H -0.01 0.50 0.24 -0.55 8.41 8.60 1uc7A1 HIS 102 HA -0.04 0.17 0.88 -0.75 4.63 4.89 1uc7A1 HIS 102 HB2 -0.01 0.09 0.21 -0.04 3.26 3.51 1uc7A1 HIS 102 HB3 -0.03 -0.06 0.14 -0.04 3.20 3.22 1uc7A1 HIS 102 HD2 0.01 0.14 -0.17 -0.04 6.97 6.89 1uc7A1 HIS 102 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 1uc7A1 PRO 103 HA 0.00 0.06 0.43 -0.51 4.44 4.42 1uc7A1 PRO 103 HB2 -0.01 0.01 0.05 -0.04 2.28 2.28 1uc7A1 PRO 103 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 1uc7A1 PRO 103 HG2 -0.05 0.05 0.05 -0.04 2.03 2.04 1uc7A1 PRO 103 HG3 -0.06 0.06 0.03 -0.04 2.03 2.02 1uc7A1 PRO 103 HD2 -0.08 0.09 0.17 -0.04 3.68 3.82 1uc7A1 PRO 103 HD3 -0.11 0.32 -0.25 -0.04 3.65 3.56 1uc7A1 GLN 104 H 0.03 0.09 -0.25 -0.55 8.47 7.80 1uc7A1 GLN 104 HA 0.04 0.09 0.50 -0.75 4.36 4.24 1uc7A1 GLN 104 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 1uc7A1 GLN 104 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 1uc7A1 GLN 104 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 1uc7A1 GLN 104 HG3 0.01 -0.06 0.03 -0.04 2.39 2.33 1uc7A1 GLN 104 HE21 0.01 0.00 0.01 -0.04 6.97 6.94 1uc7A1 GLN 104 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1uc7A1 ALA 105 H 0.08 0.44 -0.20 -0.55 8.40 8.18 1uc7A1 ALA 105 HA 0.04 0.14 0.64 -0.75 4.34 4.40 1uc7A1 ALA 105 HB3 -0.08 0.02 0.07 -0.04 1.41 1.37 1uc7A1 ARG 106 H 0.13 0.25 -0.31 -0.55 8.46 7.98 1uc7A1 ARG 106 HA 0.27 0.14 0.50 -0.75 4.34 4.50 1uc7A1 ARG 106 HB2 0.08 0.06 0.08 -0.04 1.90 2.08 1uc7A1 ARG 106 HB3 0.08 -0.05 -0.04 -0.04 1.80 1.75 1uc7A1 ARG 106 HG2 0.05 -0.07 0.07 -0.04 1.67 1.68 1uc7A1 ARG 106 HG3 0.06 0.00 0.15 -0.04 1.67 1.84 1uc7A1 ARG 106 HD2 0.03 0.03 0.06 -0.04 3.22 3.30 1uc7A1 ARG 106 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 1uc7A1 VAL 107 H 0.16 0.45 0.37 -0.55 8.24 8.68 1uc7A1 VAL 107 HA 0.04 0.14 0.83 -0.75 4.13 4.38 1uc7A1 VAL 107 HB 0.15 -0.09 0.19 -0.04 2.12 2.33 1uc7A1 VAL 107 HG13 0.23 -0.04 -0.08 -0.04 0.97 1.04 1uc7A1 VAL 107 HG23 -0.05 0.05 -0.06 -0.04 0.95 0.86 1uc7A1 THR 108 H 0.08 0.14 0.11 -0.55 8.28 8.06 1uc7A1 THR 108 HA 0.07 0.36 1.07 -0.75 4.39 5.14 1uc7A1 THR 108 HB 0.06 0.00 0.15 -0.04 4.32 4.49 1uc7A1 THR 108 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.05 1uc7A1 GLY 109 H 0.14 0.19 0.07 -0.55 8.43 8.28 1uc7A1 GLY 109 HA2 0.13 0.14 0.71 -0.51 4.01 4.48 1uc7A1 GLY 109 HA3 0.09 0.05 0.28 -0.51 4.01 3.92 1uc7A1 PHE 110 H 0.16 0.08 0.12 -0.55 8.34 8.15 1uc7A1 PHE 110 HA -0.57 0.07 0.39 -0.75 4.62 3.76 1uc7A1 PHE 110 HB2 -0.23 -0.04 0.12 -0.04 3.15 2.96 1uc7A1 PHE 110 HB3 -0.16 -0.00 0.08 -0.04 3.06 2.93 1uc7A1 PHE 110 HD2 -0.64 0.03 -0.11 -0.04 7.28 6.53 1uc7A1 PHE 110 HE2 -0.33 -0.01 -0.26 -0.04 7.38 6.75 1uc7A1 PHE 110 HZ -0.17 -0.03 -0.17 -0.04 7.32 6.91 1uc7A1 MET 111 H -1.98 0.24 0.16 -0.55 8.47 6.34 1uc7A1 MET 111 HA -0.48 0.12 0.75 -0.75 4.52 4.16 1uc7A1 MET 111 HB2 0.00 -0.00 0.03 -0.04 2.15 2.14 1uc7A1 MET 111 HB3 -0.02 -0.06 -0.09 -0.04 2.03 1.81 1uc7A1 MET 111 HG2 -0.04 0.04 -0.08 -0.04 2.63 2.51 1uc7A1 MET 111 HG3 0.07 0.13 -0.32 -0.04 2.56 2.40 1uc7A1 MET 111 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1uc7A1 ASP 112 H -0.32 0.12 0.11 -0.55 8.40 7.76 1uc7A1 ASP 112 HA -0.24 0.19 0.49 -0.75 4.63 4.31 1uc7A1 ASP 112 HB2 0.02 0.00 0.17 -0.04 2.71 2.86 1uc7A1 ASP 112 HB3 -0.00 0.00 0.11 -0.04 2.70 2.77 1uc7A1 ALA 113 H 0.04 0.24 0.19 -0.55 8.40 8.32 1uc7A1 ALA 113 HA 0.15 0.14 0.42 -0.75 4.34 4.30 1uc7A1 ALA 113 HB3 0.10 0.04 0.19 -0.04 1.41 1.70 1uc7A1 GLU 114 H 0.04 0.07 -0.16 -0.55 8.60 8.01 1uc7A1 GLU 114 HA 0.06 0.14 0.47 -0.75 4.29 4.20 1uc7A1 GLU 114 HB2 0.03 -0.06 0.08 -0.04 2.09 2.09 1uc7A1 GLU 114 HB3 0.03 0.08 -0.04 -0.04 1.99 2.01 1uc7A1 GLU 114 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 1uc7A1 GLU 114 HG3 0.04 -0.04 0.04 -0.04 2.34 2.33 1uc7A1 THR 115 H 0.02 0.03 -0.16 -0.55 8.28 7.62 1uc7A1 THR 115 HA 0.04 0.12 0.45 -0.75 4.39 4.24 1uc7A1 THR 115 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1uc7A1 THR 115 HG23 0.03 0.04 -0.05 -0.04 1.22 1.20 1uc7A1 PHE 116 H 0.18 0.59 -0.23 -0.55 8.34 8.33 1uc7A1 PHE 116 HA 0.09 0.08 0.41 -0.75 4.62 4.45 1uc7A1 PHE 116 HB2 0.05 0.04 -0.09 -0.04 3.15 3.11 1uc7A1 PHE 116 HB3 0.11 0.04 -0.03 -0.04 3.06 3.15 1uc7A1 PHE 116 HD2 0.20 -0.01 -0.10 -0.04 7.28 7.33 1uc7A1 PHE 116 HE2 0.27 0.04 -0.09 -0.04 7.38 7.55 1uc7A1 PHE 116 HZ 0.34 0.03 -0.10 -0.04 7.32 7.54 1uc7A1 SER 117 H 0.15 0.44 -0.20 -0.55 8.46 8.31 1uc7A1 SER 117 HA -0.00 0.07 0.41 -0.75 4.49 4.21 1uc7A1 SER 117 HB2 0.06 0.00 0.17 -0.04 3.95 4.13 1uc7A1 SER 117 HB3 0.03 0.00 -0.02 -0.04 3.93 3.90 1uc7A1 ALA 118 H 0.03 0.33 -0.35 -0.55 8.40 7.86 1uc7A1 ALA 118 HA -0.03 0.04 0.45 -0.75 4.34 4.05 1uc7A1 ALA 118 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1uc7A1 HIS 119 H 0.03 0.36 -0.21 -0.55 8.41 8.04 1uc7A1 HIS 119 HA -0.12 0.02 0.39 -0.75 4.63 4.16 1uc7A1 HIS 119 HB2 -0.05 0.01 0.14 -0.04 3.26 3.32 1uc7A1 HIS 119 HB3 -0.30 0.13 0.14 -0.04 3.20 3.12 1uc7A1 HIS 119 HD2 -0.46 -0.02 -0.23 -0.04 6.97 6.21 1uc7A1 HIS 119 HE1 -0.01 0.08 -0.07 -0.04 7.75 7.70 1uc7A1 LEU 120 H -0.22 0.47 -0.21 -0.55 8.37 7.87 1uc7A1 LEU 120 HA -0.31 0.01 0.40 -0.75 4.35 3.69 1uc7A1 LEU 120 HB2 -0.14 0.09 0.12 -0.04 1.64 1.67 1uc7A1 LEU 120 HB3 -0.12 0.05 -0.03 -0.04 1.64 1.50 1uc7A1 LEU 120 HG -0.64 0.15 0.02 -0.04 1.64 1.13 1uc7A1 LEU 120 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.76 1uc7A1 LEU 120 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1uc7A1 ARG 121 H -0.11 0.39 -0.17 -0.55 8.46 8.00 1uc7A1 ARG 121 HA -0.09 0.05 0.42 -0.75 4.34 3.97 1uc7A1 ARG 121 HB2 -0.05 0.01 0.15 -0.04 1.90 1.97 1uc7A1 ARG 121 HB3 -0.07 0.04 0.18 -0.04 1.80 1.91 1uc7A1 ARG 121 HG2 -0.06 0.02 -0.17 -0.04 1.67 1.42 1uc7A1 ARG 121 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.60 1uc7A1 ARG 121 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1uc7A1 ARG 121 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1uc7A1 ASP 122 H -0.15 0.55 -0.07 -0.55 8.40 8.18 1uc7A1 ASP 122 HA -0.11 0.14 0.75 -0.75 4.63 4.65 1uc7A1 ASP 122 HB2 -0.14 0.03 0.04 -0.04 2.71 2.59 1uc7A1 ASP 122 HB3 -0.10 -0.07 0.04 -0.04 2.70 2.53 1uc7A1 ARG 123 H -0.36 0.64 0.03 -0.55 8.46 8.22 1uc7A1 ARG 123 HA -0.26 0.18 1.05 -0.75 4.34 4.55 1uc7A1 ARG 123 HB2 -1.18 0.00 0.08 -0.04 1.90 0.76 1uc7A1 ARG 123 HB3 -0.51 0.00 0.03 -0.04 1.80 1.28 1uc7A1 ARG 123 HG2 -0.34 0.00 -0.20 -0.04 1.67 1.09 1uc7A1 ARG 123 HG3 -0.51 0.00 -0.02 -0.04 1.67 1.10 1uc7A1 ARG 123 HD2 -0.16 -0.00 -0.04 -0.04 3.22 2.97 1uc7A1 ARG 123 HD3 -0.17 0.00 -0.11 -0.04 3.22 2.90 1uc7A1 GLN 124 H -0.37 0.29 0.09 -0.55 8.47 7.94 1uc7A1 GLN 124 HA -0.52 -0.01 0.40 -0.75 4.36 3.47 1uc7A1 GLN 124 HB2 -0.36 -0.15 0.15 -0.04 2.15 1.75 1uc7A1 GLN 124 HB3 -0.19 0.15 0.15 -0.04 2.02 2.09 1uc7A1 GLN 124 HG2 -0.07 0.31 -0.26 -0.04 2.40 2.34 1uc7A1 GLN 124 HG3 -0.05 -0.11 -0.02 -0.04 2.39 2.17 1uc7A1 GLN 124 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1uc7A1 GLN 124 HE22 -0.09 0.10 0.00 -0.04 7.69 7.66 1uc7A1 PRO 125 HA -0.25 0.14 0.25 -0.51 4.44 4.07 1uc7A1 PRO 125 HB2 -0.35 -0.05 -0.09 -0.04 2.28 1.76 1uc7A1 PRO 125 HB3 -1.05 -0.01 0.02 -0.04 2.02 0.94 1uc7A1 PRO 125 HG2 -0.22 -0.01 -0.04 -0.04 2.03 1.72 1uc7A1 PRO 125 HG3 -0.35 0.10 0.06 -0.04 2.03 1.79 1uc7A1 PRO 125 HD2 -0.06 0.05 0.05 -0.04 3.68 3.68 1uc7A1 PRO 125 HD3 -0.32 0.18 0.23 -0.04 3.65 3.70