============================================================================= 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. HIS 6 0.900 -10.679 -4.928 -16.087 -99.200 -91.000 HIS 7 0.900 -8.465 -6.376 -22.093 -99.200 -91.000 HIS 8 0.900 -3.664 -9.730 -14.279 -99.200 -91.000 HIS 9 0.900 -1.356 -7.151 -21.149 -99.200 -91.000 HIS 10 0.900 3.672 -5.626 -15.533 -99.200 -91.000 HIS 11 0.900 3.120 0.060 -20.506 -99.200 -91.000 TRP 66 1.040 -1.852 -7.034 -7.057 -99.200 -91.000 TRP6 66 1.020 -3.255 -5.318 -7.831 -99.200 -91.000 TRP 74 1.040 -8.001 9.044 12.406 -99.200 -91.000 TRP6 74 1.020 -9.213 9.741 14.293 -99.200 -91.000 TYR 75 0.840 -16.223 5.721 9.273 -99.200 -91.000 PHE 78 1.000 -5.670 6.410 2.078 -99.200 -91.000 HIS 81 0.900 -9.499 7.108 -8.105 -99.200 -91.000 TYR 87 0.840 -5.553 9.380 -0.141 -99.200 -91.000 HIS 90 0.900 4.237 12.273 8.225 -99.200 -91.000 TYR 98 0.840 -8.070 -2.054 8.615 -99.200 -91.000 TYR 99 0.840 -2.877 -8.207 6.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uh6A1 MET 1 HA -0.00 -0.07 0.23 -0.75 4.52 3.92 1uh6A1 MET 1 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1uh6A1 MET 1 HB3 -0.00 -0.02 0.07 -0.04 2.03 2.03 1uh6A1 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.58 1uh6A1 MET 1 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.53 1uh6A1 MET 1 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 1uh6A1 LYS 2 H -0.00 0.28 0.17 -0.55 8.42 8.31 1uh6A1 LYS 2 HA -0.00 0.00 0.42 -0.75 4.32 3.99 1uh6A1 LYS 2 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.94 1uh6A1 LYS 2 HB3 -0.00 0.26 0.01 -0.04 1.79 2.01 1uh6A1 LYS 2 HG2 -0.00 -0.04 -0.12 -0.04 1.46 1.26 1uh6A1 LYS 2 HG3 -0.00 0.01 -0.18 -0.04 1.46 1.25 1uh6A1 LYS 2 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.53 1uh6A1 LYS 2 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1uh6A1 LYS 2 HE2 -0.00 0.12 -0.30 -0.04 2.99 2.76 1uh6A1 LYS 2 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1uh6A1 GLY 3 H -0.00 0.15 0.13 -0.55 8.43 8.16 1uh6A1 GLY 3 HA2 -0.00 0.19 0.75 -0.51 4.01 4.44 1uh6A1 GLY 3 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 1uh6A1 SER 4 H 0.00 0.35 0.22 -0.55 8.46 8.48 1uh6A1 SER 4 HA 0.02 0.00 0.42 -0.75 4.49 4.17 1uh6A1 SER 4 HB2 -0.00 -0.00 -0.42 -0.04 3.95 3.48 1uh6A1 SER 4 HB3 -0.00 -0.02 -0.07 -0.04 3.93 3.79 1uh6A1 SER 5 H 0.06 0.06 0.12 -0.55 8.46 8.15 1uh6A1 SER 5 HA 0.05 -0.02 0.39 -0.75 4.49 4.16 1uh6A1 SER 5 HB2 -0.02 0.05 -0.47 -0.04 3.95 3.47 1uh6A1 SER 5 HB3 -0.05 0.07 -0.01 -0.04 3.93 3.91 1uh6A1 HIS 6 H -0.31 0.07 0.13 -0.55 8.41 7.75 1uh6A1 HIS 6 HA -0.16 0.24 0.82 -0.75 4.63 4.77 1uh6A1 HIS 6 HB2 -0.17 0.02 0.01 -0.04 3.26 3.09 1uh6A1 HIS 6 HB3 -0.07 0.07 -0.09 -0.04 3.20 3.07 1uh6A1 HIS 6 HD2 0.10 0.02 -0.00 -0.04 6.97 7.04 1uh6A1 HIS 6 HE1 0.08 0.00 0.04 -0.04 7.75 7.82 1uh6A1 HIS 7 H -0.83 0.20 0.27 -0.55 8.41 7.50 1uh6A1 HIS 7 HA -0.04 0.21 0.65 -0.75 4.63 4.70 1uh6A1 HIS 7 HB2 0.12 -0.04 -0.06 -0.04 3.26 3.25 1uh6A1 HIS 7 HB3 0.06 -0.04 0.04 -0.04 3.20 3.22 1uh6A1 HIS 7 HD2 0.12 -0.04 -0.09 -0.04 6.97 6.92 1uh6A1 HIS 7 HE1 0.05 -0.01 0.03 -0.04 7.75 7.77 1uh6A1 HIS 8 H 0.02 0.24 0.04 -0.55 8.41 8.17 1uh6A1 HIS 8 HA -0.01 0.11 0.77 -0.75 4.63 4.75 1uh6A1 HIS 8 HB2 -0.06 -0.02 -0.23 -0.04 3.26 2.92 1uh6A1 HIS 8 HB3 -0.11 0.02 0.14 -0.04 3.20 3.22 1uh6A1 HIS 8 HD2 0.08 0.05 0.12 -0.04 6.97 7.17 1uh6A1 HIS 8 HE1 0.12 0.00 -0.03 -0.04 7.75 7.79 1uh6A1 HIS 9 H 0.01 0.30 0.12 -0.55 8.41 8.31 1uh6A1 HIS 9 HA -0.05 0.13 0.64 -0.75 4.63 4.60 1uh6A1 HIS 9 HB2 -0.01 -0.08 -0.12 -0.04 3.26 3.01 1uh6A1 HIS 9 HB3 -0.03 0.07 -0.03 -0.04 3.20 3.17 1uh6A1 HIS 9 HD2 -0.05 -0.05 0.19 -0.04 6.97 7.01 1uh6A1 HIS 9 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.67 1uh6A1 HIS 10 H -0.07 0.25 0.20 -0.55 8.41 8.25 1uh6A1 HIS 10 HA -0.01 0.20 0.96 -0.75 4.63 5.03 1uh6A1 HIS 10 HB2 -0.11 -0.04 0.07 -0.04 3.26 3.15 1uh6A1 HIS 10 HB3 -0.14 0.02 -0.10 -0.04 3.20 2.93 1uh6A1 HIS 10 HD2 -0.08 -0.15 -0.09 -0.04 6.97 6.59 1uh6A1 HIS 10 HE1 -0.03 0.03 0.01 -0.04 7.75 7.72 1uh6A1 HIS 11 H 0.13 0.14 0.01 -0.55 8.41 8.14 1uh6A1 HIS 11 HA -0.10 0.21 0.76 -0.75 4.63 4.74 1uh6A1 HIS 11 HB2 -0.04 -0.04 -0.18 -0.04 3.26 2.96 1uh6A1 HIS 11 HB3 -0.02 0.00 0.21 -0.04 3.20 3.34 1uh6A1 HIS 11 HD2 -0.04 -0.01 -0.00 -0.04 6.97 6.87 1uh6A1 HIS 11 HE1 -0.12 -0.00 0.01 -0.04 7.75 7.60 1uh6A1 SER 12 H 0.11 0.24 0.05 -0.55 8.46 8.32 1uh6A1 SER 12 HA 0.01 0.26 0.92 -0.75 4.49 4.92 1uh6A1 SER 12 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 1uh6A1 SER 12 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.90 1uh6A1 SER 13 H -0.01 0.24 0.09 -0.55 8.46 8.23 1uh6A1 SER 13 HA -0.02 0.04 0.44 -0.75 4.49 4.20 1uh6A1 SER 13 HB2 -0.05 -0.04 -0.41 -0.04 3.95 3.41 1uh6A1 SER 13 HB3 -0.03 0.04 -0.15 -0.04 3.93 3.75 1uh6A1 GLY 14 H -0.02 0.17 0.12 -0.55 8.43 8.15 1uh6A1 GLY 14 HA2 -0.01 0.11 0.73 -0.51 4.01 4.33 1uh6A1 GLY 14 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1uh6A1 ALA 15 H -0.01 0.19 0.09 -0.55 8.40 8.13 1uh6A1 ALA 15 HA -0.01 0.15 0.94 -0.75 4.34 4.67 1uh6A1 ALA 15 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1uh6A1 SER 16 H -0.01 0.14 0.07 -0.55 8.46 8.12 1uh6A1 SER 16 HA -0.00 -0.03 0.33 -0.75 4.49 4.04 1uh6A1 SER 16 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 1uh6A1 SER 16 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.89 1uh6A1 LEU 17 H -0.00 0.03 0.12 -0.55 8.37 7.97 1uh6A1 LEU 17 HA 0.00 -0.08 0.41 -0.75 4.35 3.92 1uh6A1 LEU 17 HB2 -0.00 0.11 -0.40 -0.04 1.64 1.31 1uh6A1 LEU 17 HB3 -0.00 0.05 0.04 -0.04 1.64 1.68 1uh6A1 LEU 17 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1uh6A1 LEU 17 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1uh6A1 LEU 17 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1uh6A1 VAL 18 H 0.00 0.01 0.10 -0.55 8.24 7.80 1uh6A1 VAL 18 HA 0.00 0.16 0.31 -0.75 4.13 3.85 1uh6A1 VAL 18 HB 0.00 -0.02 -0.03 -0.04 2.12 2.03 1uh6A1 VAL 18 HG13 0.00 0.03 0.04 -0.04 0.97 1.00 1uh6A1 VAL 18 HG23 0.00 -0.01 0.12 -0.04 0.95 1.02 1uh6A1 PRO 19 HA 0.00 0.09 0.49 -0.51 4.44 4.51 1uh6A1 PRO 19 HB2 -0.00 -0.00 0.26 -0.04 2.28 2.50 1uh6A1 PRO 19 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 1uh6A1 PRO 19 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 1uh6A1 PRO 19 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1uh6A1 PRO 19 HD2 0.00 -0.00 0.06 -0.04 3.68 3.69 1uh6A1 PRO 19 HD3 -0.00 0.27 0.09 -0.04 3.65 3.97 1uh6A1 ARG 20 H 0.00 0.60 -0.31 -0.55 8.46 8.20 1uh6A1 ARG 20 HA 0.00 -0.04 0.32 -0.75 4.34 3.87 1uh6A1 ARG 20 HB2 0.00 -0.01 -0.30 -0.04 1.90 1.55 1uh6A1 ARG 20 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 1uh6A1 ARG 20 HG2 0.00 -0.04 -0.09 -0.04 1.67 1.51 1uh6A1 ARG 20 HG3 0.00 0.00 -0.00 -0.04 1.67 1.63 1uh6A1 ARG 20 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1uh6A1 ARG 20 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 1uh6A1 GLY 21 H 0.00 0.09 -0.02 -0.55 8.43 7.97 1uh6A1 GLY 21 HA2 0.00 0.21 0.40 -0.51 4.01 4.12 1uh6A1 GLY 21 HA3 0.00 -0.07 0.30 -0.51 4.01 3.73 1uh6A1 SER 22 H 0.00 0.62 -0.01 -0.55 8.46 8.53 1uh6A1 SER 22 HA 0.00 0.09 0.64 -0.75 4.49 4.47 1uh6A1 SER 22 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 1uh6A1 SER 22 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 1uh6A1 GLU 23 H 0.00 0.15 0.05 -0.55 8.60 8.25 1uh6A1 GLU 23 HA 0.00 0.01 0.37 -0.75 4.29 3.92 1uh6A1 GLU 23 HB2 0.00 0.06 -0.42 -0.04 2.09 1.69 1uh6A1 GLU 23 HB3 0.00 0.02 0.14 -0.04 1.99 2.11 1uh6A1 GLU 23 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1uh6A1 GLU 23 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1uh6A1 GLY 24 H 0.00 0.58 0.25 -0.55 8.43 8.72 1uh6A1 GLY 24 HA2 0.00 0.01 0.44 -0.51 4.01 3.95 1uh6A1 GLY 24 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 1uh6A1 ALA 25 H 0.00 0.23 0.21 -0.55 8.40 8.29 1uh6A1 ALA 25 HA 0.01 0.06 0.24 -0.75 4.34 3.89 1uh6A1 ALA 25 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1uh6A1 ALA 26 H 0.01 0.17 0.01 -0.55 8.40 8.04 1uh6A1 ALA 26 HA 0.01 -0.07 0.63 -0.75 4.34 4.16 1uh6A1 ALA 26 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 1uh6A1 THR 27 H 0.02 0.10 0.09 -0.55 8.28 7.93 1uh6A1 THR 27 HA 0.01 0.21 0.82 -0.75 4.39 4.67 1uh6A1 THR 27 HB 0.02 0.02 -0.02 -0.04 4.32 4.31 1uh6A1 THR 27 HG23 0.02 0.05 0.06 -0.04 1.22 1.30 1uh6A1 MET 28 H 0.01 0.19 0.20 -0.55 8.47 8.33 1uh6A1 MET 28 HA 0.01 0.21 0.98 -0.75 4.52 4.97 1uh6A1 MET 28 HB2 0.01 -0.02 0.17 -0.04 2.15 2.27 1uh6A1 MET 28 HB3 0.01 0.03 -0.03 -0.04 2.03 1.99 1uh6A1 MET 28 HG2 0.01 0.01 -0.16 -0.04 2.63 2.45 1uh6A1 MET 28 HG3 0.01 -0.00 -0.05 -0.04 2.56 2.47 1uh6A1 MET 28 HE3 0.00 -0.01 -0.23 -0.04 2.10 1.82 1uh6A1 ILE 29 H 0.01 0.66 0.35 -0.55 8.25 8.72 1uh6A1 ILE 29 HA 0.01 0.12 0.84 -0.75 4.18 4.40 1uh6A1 ILE 29 HB 0.00 -0.01 -0.19 -0.04 1.89 1.65 1uh6A1 ILE 29 HG12 0.03 -0.06 -0.22 -0.04 1.49 1.19 1uh6A1 ILE 29 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 1uh6A1 ILE 29 HG23 0.03 0.01 -0.34 -0.04 0.93 0.59 1uh6A1 ILE 29 HD13 0.03 0.07 -0.37 -0.04 0.88 0.57 1uh6A1 GLU 30 H -0.01 0.11 0.17 -0.55 8.60 8.32 1uh6A1 GLU 30 HA -0.01 0.25 0.92 -0.75 4.29 4.69 1uh6A1 GLU 30 HB2 -0.00 -0.00 0.03 -0.04 2.09 2.07 1uh6A1 GLU 30 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1uh6A1 GLU 30 HG2 -0.02 0.15 0.03 -0.04 2.34 2.46 1uh6A1 GLU 30 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1uh6A1 VAL 31 H -0.03 0.56 0.38 -0.55 8.24 8.61 1uh6A1 VAL 31 HA -0.08 0.15 1.00 -0.75 4.13 4.45 1uh6A1 VAL 31 HB -0.06 0.04 -0.04 -0.04 2.12 2.01 1uh6A1 VAL 31 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.70 1uh6A1 VAL 31 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 1uh6A1 VAL 32 H -0.09 0.60 0.20 -0.55 8.24 8.40 1uh6A1 VAL 32 HA -0.05 0.23 1.00 -0.75 4.13 4.56 1uh6A1 VAL 32 HB -0.06 0.01 -0.04 -0.04 2.12 1.99 1uh6A1 VAL 32 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 1uh6A1 VAL 32 HG23 -0.04 0.01 -0.40 -0.04 0.95 0.48 1uh6A1 CYS 33 H -0.06 0.97 0.31 -0.55 8.50 9.17 1uh6A1 CYS 33 HA -0.14 0.14 0.77 -0.75 4.58 4.60 1uh6A1 CYS 33 HB2 -0.05 0.08 0.16 -0.04 2.97 3.13 1uh6A1 CYS 33 HB3 -0.10 -0.02 -0.04 -0.04 2.97 2.78 1uh6A1 ASN 34 H -0.16 0.70 0.36 -0.55 8.53 8.88 1uh6A1 ASN 34 HA -0.09 -0.03 0.56 -0.75 4.76 4.44 1uh6A1 ASN 34 HB2 -0.18 0.12 0.28 -0.04 2.88 3.06 1uh6A1 ASN 34 HB3 -0.14 0.06 0.09 -0.04 2.79 2.76 1uh6A1 ASN 34 HD21 -0.10 0.18 0.07 -0.04 7.03 7.13 1uh6A1 ASN 34 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.57 1uh6A1 ASP 35 H -0.06 0.17 0.28 -0.55 8.40 8.24 1uh6A1 ASP 35 HA -0.17 0.23 0.61 -0.75 4.63 4.54 1uh6A1 ASP 35 HB2 0.08 -0.14 0.14 -0.04 2.71 2.75 1uh6A1 ASP 35 HB3 0.04 0.04 0.06 -0.04 2.70 2.80 1uh6A1 ARG 36 H 0.04 0.18 0.10 -0.55 8.46 8.22 1uh6A1 ARG 36 HA 0.00 0.25 0.89 -0.75 4.34 4.72 1uh6A1 ARG 36 HB2 0.08 -0.00 0.13 -0.04 1.90 2.07 1uh6A1 ARG 36 HB3 0.04 0.02 0.20 -0.04 1.80 2.02 1uh6A1 ARG 36 HG2 0.00 0.07 -0.20 -0.04 1.67 1.51 1uh6A1 ARG 36 HG3 0.03 0.04 0.03 -0.04 1.67 1.74 1uh6A1 ARG 36 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 1uh6A1 ARG 36 HD3 0.12 0.01 -0.00 -0.04 3.22 3.30 1uh6A1 LEU 37 H 0.03 0.07 -0.33 -0.55 8.37 7.59 1uh6A1 LEU 37 HA 0.03 0.24 0.84 -0.75 4.35 4.71 1uh6A1 LEU 37 HB2 0.04 0.03 0.06 -0.04 1.64 1.73 1uh6A1 LEU 37 HB3 0.02 0.04 0.09 -0.04 1.64 1.75 1uh6A1 LEU 37 HG 0.11 -0.13 -0.16 -0.04 1.64 1.42 1uh6A1 LEU 37 HD13 0.07 0.02 -0.01 -0.04 0.93 0.97 1uh6A1 LEU 37 HD23 0.03 0.03 0.01 -0.04 0.89 0.91 1uh6A1 GLY 38 H 0.00 0.08 -0.19 -0.55 8.43 7.78 1uh6A1 GLY 38 HA2 -0.00 0.03 0.26 -0.51 4.01 3.80 1uh6A1 GLY 38 HA3 0.00 0.23 0.81 -0.51 4.01 4.54 1uh6A1 LYS 39 H 0.00 0.13 -0.20 -0.55 8.42 7.80 1uh6A1 LYS 39 HA -0.01 0.15 0.86 -0.75 4.32 4.57 1uh6A1 LYS 39 HB2 -0.00 0.04 0.08 -0.04 1.87 1.94 1uh6A1 LYS 39 HB3 0.00 -0.00 0.00 -0.04 1.79 1.75 1uh6A1 LYS 39 HG2 0.01 -0.13 0.05 -0.04 1.46 1.35 1uh6A1 LYS 39 HG3 0.00 0.12 -0.08 -0.04 1.46 1.47 1uh6A1 LYS 39 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1uh6A1 LYS 39 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1uh6A1 LYS 39 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 1uh6A1 LYS 39 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1uh6A1 LYS 40 H -0.01 0.10 0.15 -0.55 8.42 8.11 1uh6A1 LYS 40 HA -0.03 0.05 0.53 -0.75 4.32 4.12 1uh6A1 LYS 40 HB2 -0.02 0.00 0.07 -0.04 1.87 1.89 1uh6A1 LYS 40 HB3 -0.03 -0.02 -0.07 -0.04 1.79 1.63 1uh6A1 LYS 40 HG2 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1uh6A1 LYS 40 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 1uh6A1 LYS 40 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1uh6A1 LYS 40 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.55 1uh6A1 LYS 40 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1uh6A1 LYS 40 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1uh6A1 VAL 41 H -0.03 0.33 0.14 -0.55 8.24 8.13 1uh6A1 VAL 41 HA -0.01 0.17 0.91 -0.75 4.13 4.45 1uh6A1 VAL 41 HB -0.01 0.05 0.20 -0.04 2.12 2.32 1uh6A1 VAL 41 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 1uh6A1 VAL 41 HG23 0.02 0.06 -0.15 -0.04 0.95 0.84 1uh6A1 ARG 42 H -0.01 0.20 0.14 -0.55 8.46 8.24 1uh6A1 ARG 42 HA -0.02 0.31 1.14 -0.75 4.34 5.02 1uh6A1 ARG 42 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.88 1uh6A1 ARG 42 HB3 -0.01 0.02 0.03 -0.04 1.80 1.79 1uh6A1 ARG 42 HG2 -0.02 0.03 -0.13 -0.04 1.67 1.51 1uh6A1 ARG 42 HG3 -0.02 -0.13 -0.26 -0.04 1.67 1.22 1uh6A1 ARG 42 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 1uh6A1 ARG 42 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 1uh6A1 VAL 43 H -0.02 0.53 0.37 -0.55 8.24 8.57 1uh6A1 VAL 43 HA -0.00 0.16 0.72 -0.75 4.13 4.25 1uh6A1 VAL 43 HB -0.01 -0.05 -0.08 -0.04 2.12 1.94 1uh6A1 VAL 43 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 1uh6A1 VAL 43 HG23 0.00 -0.01 -0.39 -0.04 0.95 0.52 1uh6A1 LYS 44 H -0.00 0.22 0.15 -0.55 8.42 8.24 1uh6A1 LYS 44 HA -0.00 0.17 1.00 -0.75 4.32 4.74 1uh6A1 LYS 44 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 1uh6A1 LYS 44 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1uh6A1 LYS 44 HG2 -0.00 0.01 -0.07 -0.04 1.46 1.36 1uh6A1 LYS 44 HG3 -0.00 -0.01 -0.18 -0.04 1.46 1.23 1uh6A1 LYS 44 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1uh6A1 LYS 44 HD3 0.00 0.02 -0.07 -0.04 1.68 1.59 1uh6A1 LYS 44 HE2 0.00 0.01 -0.03 -0.04 2.99 2.92 1uh6A1 LYS 44 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1uh6A1 CYS 45 H 0.00 0.50 0.29 -0.55 8.50 8.75 1uh6A1 CYS 45 HA 0.01 0.12 0.63 -0.75 4.58 4.59 1uh6A1 CYS 45 HB2 0.02 0.02 0.08 -0.04 2.97 3.05 1uh6A1 CYS 45 HB3 0.01 0.07 -0.04 -0.04 2.97 2.97 1uh6A1 ASN 46 H 0.01 0.12 0.19 -0.55 8.53 8.31 1uh6A1 ASN 46 HA 0.02 0.38 1.19 -0.75 4.76 5.59 1uh6A1 ASN 46 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 1uh6A1 ASN 46 HB3 0.01 -0.18 0.01 -0.04 2.79 2.59 1uh6A1 ASN 46 HD21 0.01 -0.06 -0.14 -0.04 7.03 6.79 1uh6A1 ASN 46 HD22 0.01 0.04 -0.17 -0.04 7.74 7.58 1uh6A1 THR 47 H 0.02 0.49 0.25 -0.55 8.28 8.49 1uh6A1 THR 47 HA 0.04 0.05 0.46 -0.75 4.39 4.19 1uh6A1 THR 47 HB 0.03 -0.05 0.02 -0.04 4.32 4.28 1uh6A1 THR 47 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1uh6A1 ASP 48 H 0.02 -0.00 -0.28 -0.55 8.40 7.59 1uh6A1 ASP 48 HA 0.02 0.15 0.40 -0.75 4.63 4.44 1uh6A1 ASP 48 HB2 0.01 0.09 0.10 -0.04 2.71 2.88 1uh6A1 ASP 48 HB3 0.01 -0.08 -0.01 -0.04 2.70 2.59 1uh6A1 ASP 49 H 0.02 0.21 -0.40 -0.55 8.40 7.69 1uh6A1 ASP 49 HA 0.02 0.10 0.66 -0.75 4.63 4.65 1uh6A1 ASP 49 HB2 0.03 0.11 0.13 -0.04 2.71 2.93 1uh6A1 ASP 49 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.61 1uh6A1 THR 50 H 0.04 0.11 0.16 -0.55 8.28 8.04 1uh6A1 THR 50 HA 0.09 0.08 0.57 -0.75 4.39 4.38 1uh6A1 THR 50 HB 0.10 0.03 -0.22 -0.04 4.32 4.19 1uh6A1 THR 50 HG23 0.04 0.06 -0.03 -0.04 1.22 1.25 1uh6A1 ILE 51 H 0.17 0.44 0.13 -0.55 8.25 8.44 1uh6A1 ILE 51 HA 0.14 0.05 0.33 -0.75 4.18 3.95 1uh6A1 ILE 51 HB 0.24 0.10 0.24 -0.04 1.89 2.44 1uh6A1 ILE 51 HG12 0.38 0.17 0.14 -0.04 1.49 2.14 1uh6A1 ILE 51 HG13 0.56 0.03 0.05 -0.04 1.21 1.81 1uh6A1 ILE 51 HG23 0.18 -0.02 -0.11 -0.04 0.93 0.95 1uh6A1 ILE 51 HD13 0.19 -0.02 -0.03 -0.04 0.88 0.97 1uh6A1 GLY 52 H 0.17 0.13 -0.16 -0.55 8.43 8.02 1uh6A1 GLY 52 HA2 0.31 0.13 0.37 -0.51 4.01 4.31 1uh6A1 GLY 52 HA3 0.18 0.08 0.30 -0.51 4.01 4.06 1uh6A1 ASP 53 H 0.05 0.05 -0.19 -0.55 8.40 7.76 1uh6A1 ASP 53 HA -0.08 0.04 0.32 -0.75 4.63 4.16 1uh6A1 ASP 53 HB2 0.02 0.02 0.11 -0.04 2.71 2.81 1uh6A1 ASP 53 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.61 1uh6A1 LEU 54 H 0.06 0.67 -0.32 -0.55 8.37 8.24 1uh6A1 LEU 54 HA 0.03 -0.01 0.35 -0.75 4.35 3.97 1uh6A1 LEU 54 HB2 0.05 0.01 -0.10 -0.04 1.64 1.56 1uh6A1 LEU 54 HB3 0.07 0.10 0.09 -0.04 1.64 1.87 1uh6A1 LEU 54 HG 0.02 0.00 -0.26 -0.04 1.64 1.37 1uh6A1 LEU 54 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 1uh6A1 LEU 54 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1uh6A1 LYS 55 H 0.12 1.09 0.10 -0.55 8.42 9.17 1uh6A1 LYS 55 HA 0.10 -0.06 0.30 -0.75 4.32 3.90 1uh6A1 LYS 55 HB2 0.29 0.09 0.20 -0.04 1.87 2.41 1uh6A1 LYS 55 HB3 0.22 0.01 0.07 -0.04 1.79 2.04 1uh6A1 LYS 55 HG2 0.08 -0.09 -0.09 -0.04 1.46 1.32 1uh6A1 LYS 55 HG3 0.12 0.09 -0.00 -0.04 1.46 1.62 1uh6A1 LYS 55 HD2 0.20 -0.14 -0.17 -0.04 1.69 1.54 1uh6A1 LYS 55 HD3 0.14 0.20 0.07 -0.04 1.68 2.05 1uh6A1 LYS 55 HE2 0.06 0.04 -0.13 -0.04 2.99 2.92 1uh6A1 LYS 55 HE3 0.08 -0.08 -0.06 -0.04 2.99 2.88 1uh6A1 LYS 56 H 0.12 0.62 -0.30 -0.55 8.42 8.32 1uh6A1 LYS 56 HA 0.22 -0.09 0.35 -0.75 4.32 4.04 1uh6A1 LYS 56 HB2 -0.08 0.25 0.18 -0.04 1.87 2.18 1uh6A1 LYS 56 HB3 -0.11 -0.03 -0.01 -0.04 1.79 1.59 1uh6A1 LYS 56 HG2 -0.55 -0.08 0.02 -0.04 1.46 0.80 1uh6A1 LYS 56 HG3 -0.15 0.13 0.02 -0.04 1.46 1.42 1uh6A1 LYS 56 HD2 -0.49 -0.07 -0.18 -0.04 1.69 0.91 1uh6A1 LYS 56 HD3 -0.36 0.00 -0.02 -0.04 1.68 1.26 1uh6A1 LYS 56 HE2 -0.86 0.02 -0.04 -0.04 2.99 2.07 1uh6A1 LYS 56 HE3 -2.13 -0.01 -0.06 -0.04 2.99 0.74 1uh6A1 LEU 57 H 0.02 0.46 -0.11 -0.55 8.37 8.20 1uh6A1 LEU 57 HA 0.01 0.02 0.39 -0.75 4.35 4.01 1uh6A1 LEU 57 HB2 0.02 0.14 0.21 -0.04 1.64 1.97 1uh6A1 LEU 57 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1uh6A1 LEU 57 HG -0.01 0.09 0.08 -0.04 1.64 1.76 1uh6A1 LEU 57 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1uh6A1 LEU 57 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1uh6A1 ILE 58 H 0.05 0.62 -0.07 -0.55 8.25 8.30 1uh6A1 ILE 58 HA 0.03 -0.01 0.32 -0.75 4.18 3.77 1uh6A1 ILE 58 HB 0.07 0.14 0.11 -0.04 1.89 2.16 1uh6A1 ILE 58 HG12 0.01 -0.02 -0.10 -0.04 1.49 1.34 1uh6A1 ILE 58 HG13 0.02 -0.01 -0.06 -0.04 1.21 1.12 1uh6A1 ILE 58 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 1uh6A1 ILE 58 HD13 0.01 -0.02 -0.29 -0.04 0.88 0.54 1uh6A1 ALA 59 H 0.11 0.83 -0.16 -0.55 8.40 8.63 1uh6A1 ALA 59 HA 0.08 -0.21 0.19 -0.75 4.34 3.64 1uh6A1 ALA 59 HB3 0.15 -0.01 -0.47 -0.04 1.41 1.03 1uh6A1 ALA 60 H 0.06 0.35 -0.59 -0.55 8.40 7.67 1uh6A1 ALA 60 HA 0.03 0.04 0.52 -0.75 4.34 4.17 1uh6A1 ALA 60 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1uh6A1 GLN 61 H 0.03 0.61 0.13 -0.55 8.47 8.70 1uh6A1 GLN 61 HA 0.01 0.04 0.52 -0.75 4.36 4.17 1uh6A1 GLN 61 HB2 0.02 -0.02 0.14 -0.04 2.15 2.24 1uh6A1 GLN 61 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1uh6A1 GLN 61 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 1uh6A1 GLN 61 HG3 0.01 -0.10 -0.01 -0.04 2.39 2.25 1uh6A1 GLN 61 HE21 0.00 -0.04 0.13 -0.04 6.97 7.02 1uh6A1 GLN 61 HE22 0.00 -0.03 0.07 -0.04 7.69 7.70 1uh6A1 THR 62 H 0.03 0.91 0.16 -0.55 8.28 8.84 1uh6A1 THR 62 HA 0.02 0.07 0.54 -0.75 4.39 4.26 1uh6A1 THR 62 HB 0.03 -0.04 -0.00 -0.04 4.32 4.26 1uh6A1 THR 62 HG23 0.06 -0.00 -0.02 -0.04 1.22 1.22 1uh6A1 GLY 63 H 0.02 0.30 -0.21 -0.55 8.43 8.00 1uh6A1 GLY 63 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1uh6A1 GLY 63 HA3 -0.01 0.08 0.81 -0.51 4.01 4.38 1uh6A1 THR 64 H -0.01 -0.09 -0.08 -0.55 8.28 7.56 1uh6A1 THR 64 HA -0.07 0.09 0.38 -0.75 4.39 4.04 1uh6A1 THR 64 HB -0.06 -0.00 0.07 -0.04 4.32 4.29 1uh6A1 THR 64 HG23 -0.38 0.01 -0.06 -0.04 1.22 0.75 1uh6A1 ARG 65 H -0.02 0.13 0.12 -0.55 8.46 8.14 1uh6A1 ARG 65 HA 0.08 0.28 0.76 -0.75 4.34 4.71 1uh6A1 ARG 65 HB2 -0.04 0.05 0.09 -0.04 1.90 1.96 1uh6A1 ARG 65 HB3 -0.11 -0.22 -0.08 -0.04 1.80 1.35 1uh6A1 ARG 65 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.60 1uh6A1 ARG 65 HG3 0.04 0.11 0.00 -0.04 1.67 1.78 1uh6A1 ARG 65 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 1uh6A1 ARG 65 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1uh6A1 TRP 66 H 0.34 0.27 0.11 -0.55 7.97 8.14 1uh6A1 TRP 66 HA 0.04 0.14 0.15 -0.75 4.62 4.19 1uh6A1 TRP 66 HB2 0.03 0.00 -0.05 -0.04 3.23 3.17 1uh6A1 TRP 66 HB3 0.02 0.10 0.09 -0.04 3.23 3.39 1uh6A1 TRP 66 HD1 0.03 0.04 0.02 -0.04 7.22 7.27 1uh6A1 TRP 66 HE1 0.09 0.03 -0.04 -0.04 10.20 10.24 1uh6A1 TRP 66 HE3 0.05 0.02 -0.03 -0.04 7.59 7.58 1uh6A1 TRP 66 HZ2 0.13 0.02 -0.03 -0.04 7.44 7.51 1uh6A1 TRP 66 HZ3 0.07 -0.06 -0.01 -0.04 7.13 7.09 1uh6A1 TRP 66 HH2 0.08 0.00 -0.01 -0.04 7.19 7.22 1uh6A1 ASN 67 H -0.47 0.02 -0.58 -0.55 8.53 6.95 1uh6A1 ASN 67 HA -0.77 0.20 0.71 -0.75 4.76 4.16 1uh6A1 ASN 67 HB2 -0.44 0.03 0.15 -0.04 2.88 2.58 1uh6A1 ASN 67 HB3 -1.11 0.00 0.02 -0.04 2.79 1.66 1uh6A1 ASN 67 HD21 -0.19 0.03 -0.27 -0.04 7.03 6.56 1uh6A1 ASN 67 HD22 -0.13 0.03 -0.11 -0.04 7.74 7.49 1uh6A1 LYS 68 H -0.08 0.76 -0.48 -0.55 8.42 8.06 1uh6A1 LYS 68 HA -0.03 0.11 0.80 -0.75 4.32 4.45 1uh6A1 LYS 68 HB2 -0.03 -0.11 0.14 -0.04 1.87 1.84 1uh6A1 LYS 68 HB3 0.03 0.00 0.25 -0.04 1.79 2.03 1uh6A1 LYS 68 HG2 -0.07 0.20 -0.04 -0.04 1.46 1.52 1uh6A1 LYS 68 HG3 -0.07 -0.05 -0.15 -0.04 1.46 1.15 1uh6A1 LYS 68 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1uh6A1 LYS 68 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1uh6A1 LYS 68 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 1uh6A1 LYS 68 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1uh6A1 ILE 69 H 0.01 0.25 -0.17 -0.55 8.25 7.79 1uh6A1 ILE 69 HA 0.11 0.31 0.98 -0.75 4.18 4.82 1uh6A1 ILE 69 HB 0.11 0.00 0.04 -0.04 1.89 2.01 1uh6A1 ILE 69 HG12 0.25 0.02 -0.16 -0.04 1.49 1.56 1uh6A1 ILE 69 HG13 0.15 0.04 -0.74 -0.04 1.21 0.62 1uh6A1 ILE 69 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 1uh6A1 ILE 69 HD13 0.14 -0.04 -0.26 -0.04 0.88 0.68 1uh6A1 VAL 70 H -0.01 0.92 0.34 -0.55 8.24 8.95 1uh6A1 VAL 70 HA 0.04 0.15 0.97 -0.75 4.13 4.53 1uh6A1 VAL 70 HB 0.09 0.02 -0.09 -0.04 2.12 2.11 1uh6A1 VAL 70 HG13 0.13 -0.00 -0.23 -0.04 0.97 0.83 1uh6A1 VAL 70 HG23 0.03 0.01 -0.22 -0.04 0.95 0.72 1uh6A1 LEU 71 H 0.01 0.20 0.14 -0.55 8.37 8.17 1uh6A1 LEU 71 HA -0.24 0.36 1.00 -0.75 4.35 4.72 1uh6A1 LEU 71 HB2 -0.16 -0.03 0.12 -0.04 1.64 1.53 1uh6A1 LEU 71 HB3 -0.66 0.00 -0.05 -0.04 1.64 0.90 1uh6A1 LEU 71 HG -0.17 -0.04 -0.11 -0.04 1.64 1.27 1uh6A1 LEU 71 HD13 -0.25 0.01 -0.18 -0.04 0.93 0.47 1uh6A1 LEU 71 HD23 -0.05 -0.02 -0.32 -0.04 0.89 0.46 1uh6A1 LYS 72 H -0.23 0.65 0.31 -0.55 8.42 8.60 1uh6A1 LYS 72 HA 0.14 0.32 1.05 -0.75 4.32 5.08 1uh6A1 LYS 72 HB2 0.22 0.01 -0.04 -0.04 1.87 2.02 1uh6A1 LYS 72 HB3 0.13 -0.01 -0.08 -0.04 1.79 1.79 1uh6A1 LYS 72 HG2 0.13 0.00 -0.18 -0.04 1.46 1.37 1uh6A1 LYS 72 HG3 0.17 -0.08 -0.56 -0.04 1.46 0.94 1uh6A1 LYS 72 HD2 0.11 -0.01 -0.18 -0.04 1.69 1.57 1uh6A1 LYS 72 HD3 0.18 0.03 -0.16 -0.04 1.68 1.68 1uh6A1 LYS 72 HE2 0.04 -0.05 -0.17 -0.04 2.99 2.77 1uh6A1 LYS 72 HE3 -0.06 0.00 -0.13 -0.04 2.99 2.77 1uh6A1 LYS 73 H 0.24 0.46 0.18 -0.55 8.42 8.76 1uh6A1 LYS 73 HA 0.12 0.13 0.98 -0.75 4.32 4.79 1uh6A1 LYS 73 HB2 0.12 0.03 -0.12 -0.04 1.87 1.86 1uh6A1 LYS 73 HB3 0.36 -0.01 0.14 -0.04 1.79 2.24 1uh6A1 LYS 73 HG2 0.20 0.00 -0.01 -0.04 1.46 1.61 1uh6A1 LYS 73 HG3 0.40 0.00 -0.10 -0.04 1.46 1.72 1uh6A1 LYS 73 HD2 0.08 0.06 0.17 -0.04 1.69 1.97 1uh6A1 LYS 73 HD3 0.09 -0.05 -0.02 -0.04 1.68 1.66 1uh6A1 LYS 73 HE2 0.13 -0.03 0.03 -0.04 2.99 3.08 1uh6A1 LYS 73 HE3 0.20 -0.04 0.01 -0.04 2.99 3.11 1uh6A1 TRP 74 H 0.14 0.21 0.05 -0.55 7.97 7.83 1uh6A1 TRP 74 HA 0.09 0.07 0.40 -0.75 4.62 4.42 1uh6A1 TRP 74 HB2 0.10 0.13 -0.18 -0.04 3.23 3.23 1uh6A1 TRP 74 HB3 0.12 0.04 0.11 -0.04 3.23 3.47 1uh6A1 TRP 74 HD1 0.04 -0.04 -0.06 -0.04 7.22 7.12 1uh6A1 TRP 74 HE1 0.03 0.02 0.01 -0.04 10.20 10.22 1uh6A1 TRP 74 HE3 0.07 0.01 -0.02 -0.04 7.59 7.61 1uh6A1 TRP 74 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 1uh6A1 TRP 74 HZ3 0.03 0.00 -0.00 -0.04 7.13 7.12 1uh6A1 TRP 74 HH2 0.02 0.00 0.00 -0.04 7.19 7.18 1uh6A1 TYR 75 H 0.43 0.45 0.41 -0.55 8.29 9.03 1uh6A1 TYR 75 HA 0.14 0.13 0.54 -0.75 4.56 4.63 1uh6A1 TYR 75 HB2 0.23 -0.04 -0.23 -0.04 3.06 2.98 1uh6A1 TYR 75 HB3 0.14 0.00 0.11 -0.04 2.98 3.19 1uh6A1 TYR 75 HD2 0.09 0.02 0.05 -0.04 7.15 7.27 1uh6A1 TYR 75 HE2 0.04 -0.01 0.01 -0.04 6.85 6.85 1uh6A1 THR 76 H 0.24 0.22 0.03 -0.55 8.28 8.23 1uh6A1 THR 76 HA 0.16 0.19 1.01 -0.75 4.39 4.99 1uh6A1 THR 76 HB 0.20 0.04 0.21 -0.04 4.32 4.73 1uh6A1 THR 76 HG23 -0.02 0.03 -0.11 -0.04 1.22 1.08 1uh6A1 ILE 77 H 0.12 0.19 0.16 -0.55 8.25 8.17 1uh6A1 ILE 77 HA 0.23 0.17 0.85 -0.75 4.18 4.68 1uh6A1 ILE 77 HB 0.09 -0.01 0.09 -0.04 1.89 2.02 1uh6A1 ILE 77 HG12 0.04 0.03 -0.09 -0.04 1.49 1.43 1uh6A1 ILE 77 HG13 0.06 -0.04 -0.32 -0.04 1.21 0.87 1uh6A1 ILE 77 HG23 0.11 0.00 -0.12 -0.04 0.93 0.87 1uh6A1 ILE 77 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1uh6A1 PHE 78 H 0.42 0.37 0.26 -0.55 8.34 8.84 1uh6A1 PHE 78 HA 0.30 0.08 0.90 -0.75 4.62 5.15 1uh6A1 PHE 78 HB2 0.06 0.19 0.33 -0.04 3.15 3.68 1uh6A1 PHE 78 HB3 0.17 -0.00 0.07 -0.04 3.06 3.26 1uh6A1 PHE 78 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 1uh6A1 PHE 78 HE2 -0.48 -0.05 -0.11 -0.04 7.38 6.70 1uh6A1 PHE 78 HZ -0.51 0.01 -0.10 -0.04 7.32 6.68 1uh6A1 LYS 79 H 0.24 0.13 0.20 -0.55 8.42 8.43 1uh6A1 LYS 79 HA 0.13 0.22 0.59 -0.75 4.32 4.50 1uh6A1 LYS 79 HB2 0.27 0.05 0.15 -0.04 1.87 2.30 1uh6A1 LYS 79 HB3 0.01 -0.20 0.18 -0.04 1.79 1.74 1uh6A1 LYS 79 HG2 0.06 0.06 -0.08 -0.04 1.46 1.45 1uh6A1 LYS 79 HG3 -0.05 0.06 0.03 -0.04 1.46 1.46 1uh6A1 LYS 79 HD2 -0.18 -0.06 0.07 -0.04 1.69 1.48 1uh6A1 LYS 79 HD3 0.00 0.04 0.06 -0.04 1.68 1.74 1uh6A1 LYS 79 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1uh6A1 LYS 79 HE3 -0.10 0.02 0.01 -0.04 2.99 2.88 1uh6A1 ASP 80 H 0.10 0.23 0.19 -0.55 8.40 8.36 1uh6A1 ASP 80 HA 0.20 0.12 0.80 -0.75 4.63 5.00 1uh6A1 ASP 80 HB2 0.21 -0.02 0.20 -0.04 2.71 3.06 1uh6A1 ASP 80 HB3 0.21 0.09 0.11 -0.04 2.70 3.07 1uh6A1 HIS 81 H 0.34 0.01 -0.19 -0.55 8.41 8.03 1uh6A1 HIS 81 HA 0.05 0.25 0.90 -0.75 4.63 5.08 1uh6A1 HIS 81 HB2 0.02 0.07 0.14 -0.04 3.26 3.46 1uh6A1 HIS 81 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.18 1uh6A1 HIS 81 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 1uh6A1 HIS 81 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.71 1uh6A1 VAL 82 H 0.23 0.10 -0.27 -0.55 8.24 7.75 1uh6A1 VAL 82 HA -0.18 0.20 0.96 -0.75 4.13 4.36 1uh6A1 VAL 82 HB 0.08 -0.07 0.15 -0.04 2.12 2.23 1uh6A1 VAL 82 HG13 -0.79 0.02 -0.08 -0.04 0.97 0.07 1uh6A1 VAL 82 HG23 -0.23 0.04 -0.06 -0.04 0.95 0.65 1uh6A1 SER 83 H -0.07 0.19 0.11 -0.55 8.46 8.14 1uh6A1 SER 83 HA 0.10 0.03 0.68 -0.75 4.49 4.55 1uh6A1 SER 83 HB2 0.04 0.25 -0.00 -0.04 3.95 4.20 1uh6A1 SER 83 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 1uh6A1 LEU 84 H 0.09 0.43 0.18 -0.55 8.37 8.52 1uh6A1 LEU 84 HA 0.25 0.11 0.52 -0.75 4.35 4.48 1uh6A1 LEU 84 HB2 0.08 0.02 0.06 -0.04 1.64 1.76 1uh6A1 LEU 84 HB3 0.11 0.04 -0.03 -0.04 1.64 1.71 1uh6A1 LEU 84 HG 0.09 0.03 -0.12 -0.04 1.64 1.59 1uh6A1 LEU 84 HD13 0.22 -0.05 -0.17 -0.04 0.93 0.89 1uh6A1 LEU 84 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 1uh6A1 GLY 85 H 0.04 0.21 -0.05 -0.55 8.43 8.09 1uh6A1 GLY 85 HA2 0.03 0.11 0.35 -0.51 4.01 3.99 1uh6A1 GLY 85 HA3 0.01 0.10 0.25 -0.51 4.01 3.86 1uh6A1 ASP 86 H -0.04 0.07 -0.68 -0.55 8.40 7.20 1uh6A1 ASP 86 HA -0.09 0.19 0.60 -0.75 4.63 4.58 1uh6A1 ASP 86 HB2 -0.29 0.08 0.05 -0.04 2.71 2.52 1uh6A1 ASP 86 HB3 -0.35 0.05 -0.05 -0.04 2.70 2.31 1uh6A1 TYR 87 H 0.05 0.12 -0.13 -0.55 8.29 7.78 1uh6A1 TYR 87 HA -0.02 0.17 0.59 -0.75 4.56 4.54 1uh6A1 TYR 87 HB2 0.10 -0.03 0.15 -0.04 3.06 3.23 1uh6A1 TYR 87 HB3 0.13 -0.02 0.05 -0.04 2.98 3.10 1uh6A1 TYR 87 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 1uh6A1 TYR 87 HE2 -0.26 0.00 -0.02 -0.04 6.85 6.53 1uh6A1 GLU 88 H 0.09 0.14 -0.49 -0.55 8.60 7.80 1uh6A1 GLU 88 HA 0.07 -0.00 0.21 -0.75 4.29 3.81 1uh6A1 GLU 88 HB2 0.07 0.02 -0.46 -0.04 2.09 1.67 1uh6A1 GLU 88 HB3 0.08 -0.01 0.08 -0.04 1.99 2.09 1uh6A1 GLU 88 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1uh6A1 GLU 88 HG3 0.03 0.00 -0.04 -0.04 2.34 2.29 1uh6A1 ILE 89 H 0.17 0.01 -0.53 -0.55 8.25 7.36 1uh6A1 ILE 89 HA 0.11 0.04 0.25 -0.75 4.18 3.83 1uh6A1 ILE 89 HB 0.10 -0.10 -0.04 -0.04 1.89 1.81 1uh6A1 ILE 89 HG12 0.17 0.10 -0.05 -0.04 1.49 1.67 1uh6A1 ILE 89 HG13 0.29 -0.09 -0.01 -0.04 1.21 1.36 1uh6A1 ILE 89 HG23 -0.01 0.04 -0.15 -0.04 0.93 0.76 1uh6A1 ILE 89 HD13 0.14 -0.00 -0.09 -0.04 0.88 0.89 1uh6A1 HIS 90 H 0.09 0.07 0.15 -0.55 8.41 8.17 1uh6A1 HIS 90 HA 0.03 0.18 0.77 -0.75 4.63 4.86 1uh6A1 HIS 90 HB2 0.03 0.01 0.06 -0.04 3.26 3.32 1uh6A1 HIS 90 HB3 0.03 0.05 0.07 -0.04 3.20 3.31 1uh6A1 HIS 90 HD2 0.03 -0.02 -0.07 -0.04 6.97 6.87 1uh6A1 HIS 90 HE1 0.02 0.09 -0.18 -0.04 7.75 7.63 1uh6A1 ASP 91 H 0.16 0.16 0.12 -0.55 8.40 8.29 1uh6A1 ASP 91 HA -0.05 -0.00 0.46 -0.75 4.63 4.28 1uh6A1 ASP 91 HB2 0.04 0.02 0.26 -0.04 2.71 2.99 1uh6A1 ASP 91 HB3 0.11 0.03 0.26 -0.04 2.70 3.06 1uh6A1 GLY 92 H -0.20 0.59 0.54 -0.55 8.43 8.81 1uh6A1 GLY 92 HA2 -0.09 -0.04 0.21 -0.51 4.01 3.58 1uh6A1 GLY 92 HA3 -0.03 0.15 0.85 -0.51 4.01 4.47 1uh6A1 MET 93 H -0.34 0.22 0.31 -0.55 8.47 8.11 1uh6A1 MET 93 HA -0.19 0.10 0.63 -0.75 4.52 4.30 1uh6A1 MET 93 HB2 -0.26 0.02 0.17 -0.04 2.15 2.04 1uh6A1 MET 93 HB3 -0.13 -0.08 0.16 -0.04 2.03 1.94 1uh6A1 MET 93 HG2 -0.04 0.05 -0.36 -0.04 2.63 2.24 1uh6A1 MET 93 HG3 0.04 0.03 0.02 -0.04 2.56 2.60 1uh6A1 MET 93 HE3 0.11 0.03 -0.02 -0.04 2.10 2.18 1uh6A1 ASN 94 H 0.00 0.18 0.22 -0.55 8.53 8.38 1uh6A1 ASN 94 HA -0.07 0.17 0.80 -0.75 4.76 4.91 1uh6A1 ASN 94 HB2 0.02 -0.02 0.22 -0.04 2.88 3.06 1uh6A1 ASN 94 HB3 -0.03 0.01 0.01 -0.04 2.79 2.74 1uh6A1 ASN 94 HD21 0.02 0.06 0.07 -0.04 7.03 7.14 1uh6A1 ASN 94 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 1uh6A1 LEU 95 H -0.12 0.63 0.43 -0.55 8.37 8.76 1uh6A1 LEU 95 HA -0.13 0.18 1.03 -0.75 4.35 4.67 1uh6A1 LEU 95 HB2 -0.25 -0.03 -0.01 -0.04 1.64 1.30 1uh6A1 LEU 95 HB3 -0.38 0.04 -0.01 -0.04 1.64 1.25 1uh6A1 LEU 95 HG -0.14 -0.05 -0.60 -0.04 1.64 0.81 1uh6A1 LEU 95 HD13 -0.22 -0.02 -0.12 -0.04 0.93 0.54 1uh6A1 LEU 95 HD23 -0.30 0.00 -0.14 -0.04 0.89 0.41 1uh6A1 GLU 96 H -0.22 0.66 0.39 -0.55 8.60 8.89 1uh6A1 GLU 96 HA -0.37 0.10 0.70 -0.75 4.29 3.96 1uh6A1 GLU 96 HB2 -0.20 0.09 0.16 -0.04 2.09 2.10 1uh6A1 GLU 96 HB3 -0.93 0.02 -0.02 -0.04 1.99 1.01 1uh6A1 GLU 96 HG2 -0.18 -0.04 0.01 -0.04 2.34 2.09 1uh6A1 GLU 96 HG3 -0.07 -0.05 0.00 -0.04 2.34 2.18 1uh6A1 LEU 97 H -0.45 0.51 0.36 -0.55 8.37 8.24 1uh6A1 LEU 97 HA -0.38 0.16 0.78 -0.75 4.35 4.15 1uh6A1 LEU 97 HB2 -0.23 -0.09 -0.11 -0.04 1.64 1.17 1uh6A1 LEU 97 HB3 -0.27 0.09 -0.51 -0.04 1.64 0.91 1uh6A1 LEU 97 HG -0.53 -0.06 -0.30 -0.04 1.64 0.71 1uh6A1 LEU 97 HD13 -0.37 -0.01 -0.19 -0.04 0.93 0.31 1uh6A1 LEU 97 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 1uh6A1 TYR 98 H -0.25 0.52 0.38 -0.55 8.29 8.38 1uh6A1 TYR 98 HA -0.38 0.15 0.88 -0.75 4.56 4.46 1uh6A1 TYR 98 HB2 -0.12 -0.01 0.02 -0.04 3.06 2.90 1uh6A1 TYR 98 HB3 -0.11 0.04 -0.08 -0.04 2.98 2.78 1uh6A1 TYR 98 HD2 -0.13 -0.01 -0.07 -0.04 7.15 6.90 1uh6A1 TYR 98 HE2 -0.10 -0.03 -0.09 -0.04 6.85 6.59 1uh6A1 TYR 99 H -0.01 0.19 0.15 -0.55 8.29 8.07 1uh6A1 TYR 99 HA 0.02 0.33 0.87 -0.75 4.56 5.03 1uh6A1 TYR 99 HB2 0.02 -0.01 0.11 -0.04 3.06 3.14 1uh6A1 TYR 99 HB3 0.00 0.07 0.07 -0.04 2.98 3.08 1uh6A1 TYR 99 HD2 0.01 0.20 0.05 -0.04 7.15 7.38 1uh6A1 TYR 99 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.68 1uh6A1 GLN 100 H 0.10 0.07 -0.08 -0.55 8.47 8.02 1uh6A1 GLN 100 HA 0.02 0.15 0.27 -0.75 4.36 4.05 1uh6A1 GLN 100 HB2 -0.02 0.04 0.17 -0.04 2.15 2.30 1uh6A1 GLN 100 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1uh6A1 GLN 100 HG2 0.02 -0.07 -0.28 -0.04 2.40 2.03 1uh6A1 GLN 100 HG3 -0.03 0.09 -0.11 -0.04 2.39 2.29 1uh6A1 GLN 100 HE21 -0.04 0.04 -0.04 -0.04 6.97 6.88 1uh6A1 GLN 100 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57