============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 15 0.840 -0.971 2.834 21.367 -99.200 -91.000 PHE 29 1.000 3.973 0.868 8.203 -99.200 -91.000 PHE 33 1.000 -0.681 8.256 18.997 -99.200 -91.000 HIS 35 0.900 -5.442 12.302 23.058 -99.200 -91.000 HIS 38 0.900 -14.386 15.549 22.195 -99.200 -91.000 HIS 46 0.900 -3.007 8.393 25.523 -99.200 -91.000 TRP 48 1.040 2.933 3.556 17.486 -99.200 -91.000 TRP6 48 1.020 4.851 3.172 16.173 -99.200 -91.000 HIS 65 0.900 13.082 7.930 36.011 -99.200 -91.000 PHE 72 1.000 6.852 12.176 30.073 -99.200 -91.000 PHE 83 1.000 11.246 9.797 19.770 -99.200 -91.000 PHE 97 1.000 8.956 2.285 11.317 -99.200 -91.000 TYR 108 0.840 11.087 -5.360 15.644 -99.200 -91.000 TYR 110 0.840 1.526 -0.826 18.410 -99.200 -91.000 PHE 111 1.000 7.327 1.486 24.752 -99.200 -91.000 TYR 114 0.840 1.485 11.490 30.468 -99.200 -91.000 HIS 117 0.900 -0.639 7.225 29.787 -99.200 -91.000 PHE 118 1.000 5.973 0.335 31.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uatA1 ALA 1 HA -0.04 -0.07 0.19 -0.75 4.34 3.67 1uatA1 ALA 1 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.24 1uatA1 SER 2 H -0.04 0.05 0.08 -0.55 8.46 7.99 1uatA1 SER 2 HA -0.02 0.05 0.23 -0.75 4.49 3.99 1uatA1 SER 2 HB2 -0.04 -0.06 0.17 -0.04 3.95 3.98 1uatA1 SER 2 HB3 -0.02 0.03 -0.00 -0.04 3.93 3.89 1uatA1 CYS 3 H -0.09 0.05 -0.02 -0.55 8.50 7.89 1uatA1 CYS 3 HA 0.02 0.21 0.89 -0.75 4.58 4.95 1uatA1 CYS 3 HB2 -0.09 -0.07 0.25 -0.04 2.97 3.02 1uatA1 CYS 3 HB3 -0.02 0.19 0.39 -0.04 2.97 3.49 1uatA1 GLU 4 H -0.21 0.60 -0.10 -0.55 8.60 8.33 1uatA1 GLU 4 HA -1.11 0.10 0.73 -0.75 4.29 3.26 1uatA1 GLU 4 HB2 -0.36 0.09 0.17 -0.04 2.09 1.94 1uatA1 GLU 4 HB3 -0.33 -0.09 -0.34 -0.04 1.99 1.18 1uatA1 GLU 4 HG2 -0.16 0.08 -0.18 -0.04 2.34 2.03 1uatA1 GLU 4 HG3 -0.18 0.02 -0.22 -0.04 2.34 1.92 1uatA1 THR 5 H -0.42 0.56 0.42 -0.55 8.28 8.29 1uatA1 THR 5 HA -0.08 0.29 0.76 -0.75 4.39 4.61 1uatA1 THR 5 HB -0.05 0.03 -0.27 -0.04 4.32 4.00 1uatA1 THR 5 HG23 0.07 0.02 0.12 -0.04 1.22 1.38 1uatA1 THR 6 H -0.05 0.24 0.16 -0.55 8.28 8.09 1uatA1 THR 6 HA -0.10 0.26 1.05 -0.75 4.39 4.85 1uatA1 THR 6 HB -0.04 -0.02 0.09 -0.04 4.32 4.31 1uatA1 THR 6 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.94 1uatA1 VAL 7 H -0.04 0.82 0.38 -0.55 8.24 8.85 1uatA1 VAL 7 HA 0.04 0.12 0.88 -0.75 4.13 4.42 1uatA1 VAL 7 HB 0.04 0.01 0.09 -0.04 2.12 2.22 1uatA1 VAL 7 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.98 1uatA1 VAL 7 HG23 -0.22 0.00 -0.18 -0.04 0.95 0.51 1uatA1 THR 8 H 0.10 0.09 0.19 -0.55 8.28 8.12 1uatA1 THR 8 HA -0.08 0.27 1.24 -0.75 4.39 5.06 1uatA1 THR 8 HB -0.05 0.06 0.13 -0.04 4.32 4.43 1uatA1 THR 8 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 1uatA1 SER 9 H -0.17 0.56 0.42 -0.55 8.46 8.73 1uatA1 SER 9 HA -0.08 0.23 0.75 -0.75 4.49 4.63 1uatA1 SER 9 HB2 -0.50 0.06 0.13 -0.04 3.95 3.60 1uatA1 SER 9 HB3 0.11 0.00 -0.16 -0.04 3.93 3.84 1uatA1 GLY 10 H -0.22 0.33 0.13 -0.55 8.43 8.13 1uatA1 GLY 10 HA2 -0.13 -0.08 0.47 -0.51 4.01 3.76 1uatA1 GLY 10 HA3 -0.06 0.05 0.33 -0.51 4.01 3.82 1uatA1 ASP 11 H -0.00 0.16 0.06 -0.55 8.40 8.07 1uatA1 ASP 11 HA 0.08 0.24 0.57 -0.75 4.63 4.76 1uatA1 ASP 11 HB2 -0.02 -0.00 0.19 -0.04 2.71 2.83 1uatA1 ASP 11 HB3 0.00 0.05 0.21 -0.04 2.70 2.93 1uatA1 THR 12 H 0.01 0.46 -0.37 -0.55 8.28 7.83 1uatA1 THR 12 HA -0.04 0.19 0.74 -0.75 4.39 4.53 1uatA1 THR 12 HB -0.05 -0.05 0.10 -0.04 4.32 4.28 1uatA1 THR 12 HG23 -0.03 -0.00 -0.21 -0.04 1.22 0.94 1uatA1 MET 13 H -0.09 0.15 0.05 -0.55 8.47 8.04 1uatA1 MET 13 HA -0.19 0.25 0.77 -0.75 4.52 4.59 1uatA1 MET 13 HB2 -0.11 -0.01 0.09 -0.04 2.15 2.08 1uatA1 MET 13 HB3 -0.15 0.00 0.18 -0.04 2.03 2.02 1uatA1 MET 13 HG2 -0.14 -0.06 -0.12 -0.04 2.63 2.27 1uatA1 MET 13 HG3 -0.15 -0.00 -0.01 -0.04 2.56 2.36 1uatA1 MET 13 HE3 -0.22 0.03 -0.15 -0.04 2.10 1.72 1uatA1 THR 14 H -0.16 0.13 -0.36 -0.55 8.28 7.33 1uatA1 THR 14 HA -0.11 0.24 0.97 -0.75 4.39 4.73 1uatA1 THR 14 HB -0.04 -0.07 -0.06 -0.04 4.32 4.11 1uatA1 THR 14 HG23 0.03 0.13 0.01 -0.04 1.22 1.35 1uatA1 TYR 15 H 0.09 0.17 0.12 -0.55 8.29 8.12 1uatA1 TYR 15 HA 0.09 0.23 0.82 -0.75 4.56 4.93 1uatA1 TYR 15 HB2 0.22 0.10 -0.02 -0.04 3.06 3.31 1uatA1 TYR 15 HB3 0.25 -0.12 0.03 -0.04 2.98 3.09 1uatA1 TYR 15 HD2 0.30 0.06 -0.19 -0.04 7.15 7.28 1uatA1 TYR 15 HE2 0.15 0.05 -0.33 -0.04 6.85 6.67 1uatA1 SER 16 H 0.25 0.36 0.28 -0.55 8.46 8.80 1uatA1 SER 16 HA 0.09 0.07 0.26 -0.75 4.49 4.16 1uatA1 SER 16 HB2 0.06 0.03 0.08 -0.04 3.95 4.08 1uatA1 SER 16 HB3 0.07 0.01 0.10 -0.04 3.93 4.07 1uatA1 THR 17 H 0.23 0.14 -0.16 -0.55 8.28 7.94 1uatA1 THR 17 HA 0.12 0.16 0.70 -0.75 4.39 4.61 1uatA1 THR 17 HB 0.09 0.07 -0.03 -0.04 4.32 4.42 1uatA1 THR 17 HG23 0.13 -0.02 -0.07 -0.04 1.22 1.22 1uatA1 ARG 18 H 0.12 0.16 0.16 -0.55 8.46 8.35 1uatA1 ARG 18 HA 0.17 0.26 0.85 -0.75 4.34 4.87 1uatA1 ARG 18 HB2 0.07 -0.02 0.16 -0.04 1.90 2.07 1uatA1 ARG 18 HB3 0.04 -0.03 0.28 -0.04 1.80 2.05 1uatA1 ARG 18 HG2 0.05 0.02 0.11 -0.04 1.67 1.81 1uatA1 ARG 18 HG3 0.11 0.13 0.04 -0.04 1.67 1.91 1uatA1 ARG 18 HD2 0.06 0.03 -0.01 -0.04 3.22 3.26 1uatA1 ARG 18 HD3 0.10 -0.04 -0.18 -0.04 3.22 3.06 1uatA1 SER 19 H 0.18 0.15 -0.14 -0.55 8.46 8.11 1uatA1 SER 19 HA 0.18 0.30 0.99 -0.75 4.49 5.21 1uatA1 SER 19 HB2 0.08 0.02 -0.24 -0.04 3.95 3.77 1uatA1 SER 19 HB3 0.09 -0.04 0.03 -0.04 3.93 3.97 1uatA1 ILE 20 H 0.25 0.75 0.36 -0.55 8.25 9.05 1uatA1 ILE 20 HA 0.12 0.17 0.83 -0.75 4.18 4.54 1uatA1 ILE 20 HB 0.24 -0.04 0.01 -0.04 1.89 2.06 1uatA1 ILE 20 HG12 0.06 0.07 -0.08 -0.04 1.49 1.50 1uatA1 ILE 20 HG13 0.17 -0.05 -0.50 -0.04 1.21 0.79 1uatA1 ILE 20 HG23 0.07 -0.00 -0.25 -0.04 0.93 0.70 1uatA1 ILE 20 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.43 1uatA1 SER 21 H 0.05 0.23 0.10 -0.55 8.46 8.30 1uatA1 SER 21 HA 0.01 0.22 1.01 -0.75 4.49 4.97 1uatA1 SER 21 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 1uatA1 SER 21 HB3 0.01 0.02 -0.10 -0.04 3.93 3.82 1uatA1 VAL 22 H -0.10 0.68 0.28 -0.55 8.24 8.56 1uatA1 VAL 22 HA -0.46 0.22 0.82 -0.75 4.13 3.96 1uatA1 VAL 22 HB -0.17 -0.08 0.05 -0.04 2.12 1.88 1uatA1 VAL 22 HG13 -0.27 0.03 -0.23 -0.04 0.97 0.45 1uatA1 VAL 22 HG23 -0.67 -0.00 -0.27 -0.04 0.95 -0.03 1uatA1 PRO 23 HA 0.01 0.22 0.64 -0.51 4.44 4.80 1uatA1 PRO 23 HB2 0.04 -0.11 0.05 -0.04 2.28 2.22 1uatA1 PRO 23 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1uatA1 PRO 23 HG2 0.10 0.12 0.12 -0.04 2.03 2.33 1uatA1 PRO 23 HG3 0.06 0.07 0.09 -0.04 2.03 2.20 1uatA1 PRO 23 HD2 0.13 0.05 0.21 -0.04 3.68 4.02 1uatA1 PRO 23 HD3 0.06 0.35 0.30 -0.04 3.65 4.31 1uatA1 ALA 24 H 0.01 0.51 0.27 -0.55 8.40 8.64 1uatA1 ALA 24 HA 0.01 0.14 0.27 -0.75 4.34 4.00 1uatA1 ALA 24 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 1uatA1 SER 25 H 0.01 0.05 -0.30 -0.55 8.46 7.67 1uatA1 SER 25 HA 0.01 0.14 0.56 -0.75 4.49 4.45 1uatA1 SER 25 HB2 0.01 -0.00 0.11 -0.04 3.95 4.02 1uatA1 SER 25 HB3 0.01 -0.02 0.05 -0.04 3.93 3.92 1uatA1 CYS 26 H 0.02 0.39 -0.36 -0.55 8.50 8.01 1uatA1 CYS 26 HA 0.01 0.01 0.59 -0.75 4.58 4.44 1uatA1 CYS 26 HB2 0.05 0.14 -0.02 -0.04 2.97 3.09 1uatA1 CYS 26 HB3 0.05 0.10 -0.07 -0.04 2.97 3.00 1uatA1 ALA 27 H -0.01 0.08 0.23 -0.55 8.40 8.16 1uatA1 ALA 27 HA 0.00 0.16 0.69 -0.75 4.34 4.45 1uatA1 ALA 27 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1uatA1 GLU 28 H -0.03 0.11 0.19 -0.55 8.60 8.33 1uatA1 GLU 28 HA -0.08 0.19 0.86 -0.75 4.29 4.51 1uatA1 GLU 28 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.98 1uatA1 GLU 28 HB3 -0.11 0.05 -0.02 -0.04 1.99 1.88 1uatA1 GLU 28 HG2 -0.03 0.04 -0.04 -0.04 2.34 2.26 1uatA1 GLU 28 HG3 -0.03 -0.08 -0.21 -0.04 2.34 1.99 1uatA1 PHE 29 H -0.36 0.62 0.28 -0.55 8.34 8.33 1uatA1 PHE 29 HA -0.25 0.37 0.98 -0.75 4.62 4.97 1uatA1 PHE 29 HB2 -0.33 -0.02 -0.23 -0.04 3.15 2.54 1uatA1 PHE 29 HB3 -1.02 -0.05 -0.07 -0.04 3.06 1.88 1uatA1 PHE 29 HD2 -0.18 -0.04 -0.23 -0.04 7.28 6.80 1uatA1 PHE 29 HE2 -0.08 0.01 -0.17 -0.04 7.38 7.11 1uatA1 PHE 29 HZ -0.06 0.03 -0.24 -0.04 7.32 7.01 1uatA1 THR 30 H -0.92 0.62 0.37 -0.55 8.28 7.81 1uatA1 THR 30 HA -0.30 0.27 1.20 -0.75 4.39 4.81 1uatA1 THR 30 HB -0.36 -0.01 0.14 -0.04 4.32 4.05 1uatA1 THR 30 HG23 -0.19 -0.01 -0.28 -0.04 1.22 0.69 1uatA1 VAL 31 H -0.24 0.65 0.28 -0.55 8.24 8.38 1uatA1 VAL 31 HA -0.36 0.18 0.92 -0.75 4.13 4.12 1uatA1 VAL 31 HB -0.74 -0.03 0.08 -0.04 2.12 1.39 1uatA1 VAL 31 HG13 -1.32 -0.01 -0.24 -0.04 0.97 -0.64 1uatA1 VAL 31 HG23 -0.41 -0.01 -0.24 -0.04 0.95 0.25 1uatA1 ASN 32 H -0.22 0.74 0.40 -0.55 8.53 8.90 1uatA1 ASN 32 HA -0.09 0.17 1.02 -0.75 4.76 5.10 1uatA1 ASN 32 HB2 -0.10 -0.05 0.18 -0.04 2.88 2.86 1uatA1 ASN 32 HB3 -0.07 0.02 0.07 -0.04 2.79 2.77 1uatA1 ASN 32 HD21 -0.15 -0.03 -0.11 -0.04 7.03 6.70 1uatA1 ASN 32 HD22 -0.14 0.05 -0.12 -0.04 7.74 7.48 1uatA1 PHE 33 H 0.06 0.76 0.27 -0.55 8.34 8.88 1uatA1 PHE 33 HA -0.08 0.35 1.06 -0.75 4.62 5.19 1uatA1 PHE 33 HB2 -0.16 -0.03 -0.24 -0.04 3.15 2.68 1uatA1 PHE 33 HB3 -0.00 -0.05 -0.05 -0.04 3.06 2.92 1uatA1 PHE 33 HD2 0.09 0.02 -0.17 -0.04 7.28 7.18 1uatA1 PHE 33 HE2 0.36 0.06 -0.43 -0.04 7.38 7.33 1uatA1 PHE 33 HZ 0.26 -0.02 -0.31 -0.04 7.32 7.21 1uatA1 GLU 34 H -0.28 0.55 0.36 -0.55 8.60 8.68 1uatA1 GLU 34 HA -0.17 0.23 1.13 -0.75 4.29 4.73 1uatA1 GLU 34 HB2 -0.10 -0.09 0.04 -0.04 2.09 1.90 1uatA1 GLU 34 HB3 -0.07 0.08 -0.03 -0.04 1.99 1.93 1uatA1 GLU 34 HG2 -0.05 0.04 -0.15 -0.04 2.34 2.14 1uatA1 GLU 34 HG3 -0.06 -0.03 -0.26 -0.04 2.34 1.95 1uatA1 HIS 35 H -0.04 0.73 0.22 -0.55 8.41 8.77 1uatA1 HIS 35 HA -0.14 0.10 0.87 -0.75 4.63 4.71 1uatA1 HIS 35 HB2 -0.10 0.02 -0.20 -0.04 3.26 2.94 1uatA1 HIS 35 HB3 -0.04 0.12 0.04 -0.04 3.20 3.29 1uatA1 HIS 35 HD2 0.11 0.15 -0.10 -0.04 6.97 7.08 1uatA1 HIS 35 HE1 0.01 -0.10 -0.18 -0.04 7.75 7.44 1uatA1 LYS 36 H -0.00 0.85 0.30 -0.55 8.42 9.02 1uatA1 LYS 36 HA 0.08 0.19 0.65 -0.75 4.32 4.49 1uatA1 LYS 36 HB2 0.00 -0.00 0.11 -0.04 1.87 1.94 1uatA1 LYS 36 HB3 0.04 -0.02 0.18 -0.04 1.79 1.95 1uatA1 LYS 36 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.33 1uatA1 LYS 36 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.37 1uatA1 LYS 36 HD2 0.02 0.07 -0.09 -0.04 1.69 1.66 1uatA1 LYS 36 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 1uatA1 LYS 36 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 1uatA1 LYS 36 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1uatA1 GLY 37 H 0.62 0.00 -0.29 -0.55 8.43 8.21 1uatA1 GLY 37 HA2 -0.05 0.05 0.59 -0.51 4.01 4.08 1uatA1 GLY 37 HA3 0.13 0.03 0.26 -0.51 4.01 3.92 1uatA1 HIS 38 H -0.08 0.06 0.15 -0.55 8.41 8.00 1uatA1 HIS 38 HA -0.00 0.23 0.59 -0.75 4.63 4.69 1uatA1 HIS 38 HB2 0.00 -0.05 0.07 -0.04 3.26 3.24 1uatA1 HIS 38 HB3 -0.00 0.03 -0.03 -0.04 3.20 3.15 1uatA1 HIS 38 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 1uatA1 HIS 38 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1uatA1 MET 39 H 0.03 0.08 0.07 -0.55 8.47 8.10 1uatA1 MET 39 HA 0.00 0.30 0.66 -0.75 4.52 4.73 1uatA1 MET 39 HB2 0.02 -0.09 -0.04 -0.04 2.15 2.00 1uatA1 MET 39 HB3 0.01 0.11 0.04 -0.04 2.03 2.15 1uatA1 MET 39 HG2 0.05 -0.06 -0.29 -0.04 2.63 2.28 1uatA1 MET 39 HG3 0.02 -0.03 -0.04 -0.04 2.56 2.47 1uatA1 MET 39 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 1uatA1 PRO 40 HA -0.09 -0.12 0.51 -0.51 4.44 4.23 1uatA1 PRO 40 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1uatA1 PRO 40 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1uatA1 PRO 40 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1uatA1 PRO 40 HG3 -0.02 0.10 0.05 -0.04 2.03 2.11 1uatA1 PRO 40 HD2 -0.01 0.09 0.18 -0.04 3.68 3.91 1uatA1 PRO 40 HD3 -0.02 0.27 0.18 -0.04 3.65 4.03 1uatA1 LYS 41 H -0.06 0.15 0.19 -0.55 8.42 8.15 1uatA1 LYS 41 HA -0.00 0.19 0.76 -0.75 4.32 4.52 1uatA1 LYS 41 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.81 1uatA1 LYS 41 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 1uatA1 LYS 41 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.44 1uatA1 LYS 41 HG3 -0.01 0.13 -0.32 -0.04 1.46 1.22 1uatA1 LYS 41 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 1uatA1 LYS 41 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1uatA1 LYS 41 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1uatA1 LYS 41 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1uatA1 THR 42 H 0.01 0.17 0.09 -0.55 8.28 8.00 1uatA1 THR 42 HA 0.05 -0.02 0.35 -0.75 4.39 4.02 1uatA1 THR 42 HB 0.03 0.03 0.14 -0.04 4.32 4.47 1uatA1 THR 42 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 1uatA1 GLY 43 H 0.10 0.09 0.22 -0.55 8.43 8.29 1uatA1 GLY 43 HA2 0.12 0.01 0.37 -0.51 4.01 4.00 1uatA1 GLY 43 HA3 0.06 0.12 0.42 -0.51 4.01 4.10 1uatA1 MET 44 H -0.14 0.39 -0.18 -0.55 8.47 7.99 1uatA1 MET 44 HA -0.24 0.29 0.83 -0.75 4.52 4.65 1uatA1 MET 44 HB2 -0.05 -0.02 0.02 -0.04 2.15 2.06 1uatA1 MET 44 HB3 0.01 -0.05 0.14 -0.04 2.03 2.10 1uatA1 MET 44 HG2 -0.04 0.12 -0.31 -0.04 2.63 2.36 1uatA1 MET 44 HG3 -0.01 -0.09 -0.07 -0.04 2.56 2.36 1uatA1 MET 44 HE3 0.01 0.03 0.08 -0.04 2.10 2.19 1uatA1 GLY 45 H -0.66 -0.03 -0.12 -0.55 8.43 7.07 1uatA1 GLY 45 HA2 -0.04 0.21 0.59 -0.51 4.01 4.26 1uatA1 GLY 45 HA3 -0.07 -0.07 0.24 -0.51 4.01 3.61 1uatA1 HIS 46 H 0.30 0.60 0.33 -0.55 8.41 9.09 1uatA1 HIS 46 HA 0.25 0.10 0.74 -0.75 4.63 4.97 1uatA1 HIS 46 HB2 0.41 -0.04 -0.07 -0.04 3.26 3.52 1uatA1 HIS 46 HB3 0.40 0.04 0.00 -0.04 3.20 3.61 1uatA1 HIS 46 HD2 -0.64 -0.15 -0.06 -0.04 6.97 6.07 1uatA1 HIS 46 HE1 -0.23 -0.01 0.04 -0.04 7.75 7.50 1uatA1 ASN 47 H 0.35 0.12 0.13 -0.55 8.53 8.58 1uatA1 ASN 47 HA 0.31 0.23 0.49 -0.75 4.76 5.04 1uatA1 ASN 47 HB2 0.21 0.17 -0.08 -0.04 2.88 3.14 1uatA1 ASN 47 HB3 0.28 -0.03 -0.44 -0.04 2.79 2.56 1uatA1 ASN 47 HD21 0.13 0.02 -0.12 -0.04 7.03 7.03 1uatA1 ASN 47 HD22 0.23 0.20 -0.09 -0.04 7.74 8.03 1uatA1 TRP 48 H 0.08 0.24 0.05 -0.55 7.97 7.79 1uatA1 TRP 48 HA -0.16 0.21 0.71 -0.75 4.62 4.63 1uatA1 TRP 48 HB2 -0.96 0.03 -0.22 -0.04 3.23 2.04 1uatA1 TRP 48 HB3 -0.37 -0.05 0.02 -0.04 3.23 2.79 1uatA1 TRP 48 HD1 -0.86 0.02 -0.17 -0.04 7.22 6.17 1uatA1 TRP 48 HE1 -1.59 0.01 -0.21 -0.04 10.20 8.37 1uatA1 TRP 48 HE3 -0.11 -0.07 -0.36 -0.04 7.59 7.01 1uatA1 TRP 48 HZ2 -0.25 -0.01 -0.23 -0.04 7.44 6.91 1uatA1 TRP 48 HZ3 -0.10 -0.02 -0.32 -0.04 7.13 6.65 1uatA1 TRP 48 HH2 -0.08 -0.00 -0.25 -0.04 7.19 6.82 1uatA1 VAL 49 H -0.64 0.48 0.28 -0.55 8.24 7.81 1uatA1 VAL 49 HA -0.20 0.21 1.11 -0.75 4.13 4.49 1uatA1 VAL 49 HB -1.57 -0.01 0.01 -0.04 2.12 0.51 1uatA1 VAL 49 HG13 -0.27 0.01 -0.12 -0.04 0.97 0.55 1uatA1 VAL 49 HG23 -0.21 0.01 -0.16 -0.04 0.95 0.55 1uatA1 LEU 50 H -0.29 0.68 0.35 -0.55 8.37 8.55 1uatA1 LEU 50 HA -0.41 0.27 1.09 -0.75 4.35 4.55 1uatA1 LEU 50 HB2 -0.89 -0.02 -0.16 -0.04 1.64 0.54 1uatA1 LEU 50 HB3 -0.33 -0.07 0.09 -0.04 1.64 1.30 1uatA1 LEU 50 HG -0.19 0.00 -0.29 -0.04 1.64 1.12 1uatA1 LEU 50 HD13 -0.10 0.03 -0.22 -0.04 0.93 0.59 1uatA1 LEU 50 HD23 -0.44 -0.01 -0.21 -0.04 0.89 0.19 1uatA1 ALA 51 H 0.05 0.65 0.37 -0.55 8.40 8.92 1uatA1 ALA 51 HA 0.07 0.14 0.73 -0.75 4.34 4.53 1uatA1 ALA 51 HB3 0.13 -0.01 -0.03 -0.04 1.41 1.46 1uatA1 LYS 52 H 0.09 0.20 0.23 -0.55 8.42 8.39 1uatA1 LYS 52 HA -0.08 0.25 0.77 -0.75 4.32 4.51 1uatA1 LYS 52 HB2 -0.02 -0.07 0.17 -0.04 1.87 1.90 1uatA1 LYS 52 HB3 -0.11 -0.06 0.19 -0.04 1.79 1.77 1uatA1 LYS 52 HG2 -0.14 0.06 0.11 -0.04 1.46 1.46 1uatA1 LYS 52 HG3 0.07 0.06 0.14 -0.04 1.46 1.69 1uatA1 LYS 52 HD2 -0.08 -0.06 0.09 -0.04 1.69 1.60 1uatA1 LYS 52 HD3 -0.05 0.05 0.07 -0.04 1.68 1.71 1uatA1 LYS 52 HE2 0.02 0.04 0.07 -0.04 2.99 3.07 1uatA1 LYS 52 HE3 -0.02 -0.05 0.04 -0.04 2.99 2.92 1uatA1 SER 53 H -0.12 0.55 0.19 -0.55 8.46 8.54 1uatA1 SER 53 HA -0.05 0.12 0.31 -0.75 4.49 4.11 1uatA1 SER 53 HB2 -0.07 -0.02 0.08 -0.04 3.95 3.90 1uatA1 SER 53 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 1uatA1 ALA 54 H -0.07 0.10 -0.16 -0.55 8.40 7.72 1uatA1 ALA 54 HA -0.05 0.11 0.33 -0.75 4.34 3.98 1uatA1 ALA 54 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1uatA1 ASP 55 H -0.05 0.37 -0.39 -0.55 8.40 7.78 1uatA1 ASP 55 HA -0.06 0.11 0.74 -0.75 4.63 4.67 1uatA1 ASP 55 HB2 -0.02 0.15 0.08 -0.04 2.71 2.89 1uatA1 ASP 55 HB3 -0.03 -0.05 0.07 -0.04 2.70 2.65 1uatA1 VAL 56 H -0.12 0.39 -0.23 -0.55 8.24 7.72 1uatA1 VAL 56 HA -0.43 0.05 0.19 -0.75 4.13 3.19 1uatA1 VAL 56 HB -0.20 0.02 0.07 -0.04 2.12 1.97 1uatA1 VAL 56 HG13 -0.71 0.01 -0.24 -0.04 0.97 -0.02 1uatA1 VAL 56 HG23 -0.16 0.03 -0.04 -0.04 0.95 0.74 1uatA1 GLY 57 H -0.16 0.19 -0.15 -0.55 8.43 7.76 1uatA1 GLY 57 HA2 -0.35 0.06 0.37 -0.51 4.01 3.59 1uatA1 GLY 57 HA3 -0.10 0.07 0.26 -0.51 4.01 3.72 1uatA1 ASP 58 H -0.13 0.16 -0.23 -0.55 8.40 7.65 1uatA1 ASP 58 HA -0.09 0.03 0.36 -0.75 4.63 4.17 1uatA1 ASP 58 HB2 -0.07 0.09 0.13 -0.04 2.71 2.82 1uatA1 ASP 58 HB3 -0.05 -0.00 -0.01 -0.04 2.70 2.59 1uatA1 VAL 59 H -0.13 0.62 -0.07 -0.55 8.24 8.10 1uatA1 VAL 59 HA -0.05 -0.03 0.38 -0.75 4.13 3.67 1uatA1 VAL 59 HB -0.02 0.12 -0.01 -0.04 2.12 2.17 1uatA1 VAL 59 HG13 0.11 -0.00 -0.21 -0.04 0.97 0.83 1uatA1 VAL 59 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 1uatA1 ALA 60 H -0.39 0.62 -0.16 -0.55 8.40 7.92 1uatA1 ALA 60 HA -0.08 0.10 0.54 -0.75 4.34 4.15 1uatA1 ALA 60 HB3 -0.94 -0.00 0.02 -0.04 1.41 0.45 1uatA1 LYS 61 H -0.34 0.66 -0.02 -0.55 8.42 8.17 1uatA1 LYS 61 HA -0.16 0.01 0.45 -0.75 4.32 3.87 1uatA1 LYS 61 HB2 -0.12 0.16 0.16 -0.04 1.87 2.02 1uatA1 LYS 61 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 1uatA1 LYS 61 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1uatA1 LYS 61 HG3 -0.09 -0.05 0.00 -0.04 1.46 1.28 1uatA1 LYS 61 HD2 0.11 -0.04 -0.01 -0.04 1.69 1.71 1uatA1 LYS 61 HD3 -0.09 0.10 -0.01 -0.04 1.68 1.63 1uatA1 LYS 61 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 1uatA1 LYS 61 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1uatA1 GLU 62 H -0.08 0.59 -0.11 -0.55 8.60 8.45 1uatA1 GLU 62 HA 0.13 0.04 0.46 -0.75 4.29 4.17 1uatA1 GLU 62 HB2 -0.03 0.10 0.15 -0.04 2.09 2.27 1uatA1 GLU 62 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.90 1uatA1 GLU 62 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1uatA1 GLU 62 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1uatA1 GLY 63 H -0.06 0.58 -0.17 -0.55 8.43 8.24 1uatA1 GLY 63 HA2 -0.02 -0.15 0.07 -0.51 4.01 3.40 1uatA1 GLY 63 HA3 -0.01 0.28 0.25 -0.51 4.01 4.02 1uatA1 ALA 64 H -0.14 0.51 -0.33 -0.55 8.40 7.90 1uatA1 ALA 64 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1uatA1 ALA 64 HB3 -0.33 0.03 0.11 -0.04 1.41 1.18 1uatA1 HIS 65 H -0.21 0.44 -0.34 -0.55 8.41 7.75 1uatA1 HIS 65 HA 0.04 0.03 0.50 -0.75 4.63 4.46 1uatA1 HIS 65 HB2 0.00 0.15 0.11 -0.04 3.26 3.48 1uatA1 HIS 65 HB3 0.00 -0.07 0.12 -0.04 3.20 3.21 1uatA1 HIS 65 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.86 1uatA1 HIS 65 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 1uatA1 ALA 66 H 0.05 0.54 -0.42 -0.55 8.40 8.02 1uatA1 ALA 66 HA -0.01 0.02 0.28 -0.75 4.34 3.88 1uatA1 ALA 66 HB3 -0.05 -0.01 -0.13 -0.04 1.41 1.17 1uatA1 GLY 67 H -0.02 0.29 -0.35 -0.55 8.43 7.81 1uatA1 GLY 67 HA2 -0.14 0.06 0.32 -0.51 4.01 3.73 1uatA1 GLY 67 HA3 -0.16 0.12 0.54 -0.51 4.01 4.00 1uatA1 ALA 68 H -0.34 0.18 0.15 -0.55 8.40 7.84 1uatA1 ALA 68 HA -1.02 0.07 0.30 -0.75 4.34 2.93 1uatA1 ALA 68 HB3 -0.07 0.03 0.12 -0.04 1.41 1.44 1uatA1 ASP 69 H -0.17 0.10 -0.12 -0.55 8.40 7.67 1uatA1 ASP 69 HA -0.06 0.09 0.32 -0.75 4.63 4.22 1uatA1 ASP 69 HB2 -0.07 0.03 0.06 -0.04 2.71 2.69 1uatA1 ASP 69 HB3 -0.04 0.05 0.05 -0.04 2.70 2.72 1uatA1 ASN 70 H -0.21 0.27 -0.51 -0.55 8.53 7.53 1uatA1 ASN 70 HA -0.04 0.17 0.86 -0.75 4.76 4.99 1uatA1 ASN 70 HB2 -0.14 0.15 -0.11 -0.04 2.88 2.75 1uatA1 ASN 70 HB3 -0.09 0.13 0.15 -0.04 2.79 2.94 1uatA1 ASN 70 HD21 -0.03 -0.08 0.04 -0.04 7.03 6.91 1uatA1 ASN 70 HD22 -0.06 0.25 0.13 -0.04 7.74 8.02 1uatA1 ASN 71 H -0.18 0.43 -0.35 -0.55 8.53 7.89 1uatA1 ASN 71 HA -0.03 -0.01 0.28 -0.75 4.76 4.25 1uatA1 ASN 71 HB2 0.15 0.21 -0.31 -0.04 2.88 2.89 1uatA1 ASN 71 HB3 0.21 -0.02 0.12 -0.04 2.79 3.06 1uatA1 ASN 71 HD21 0.11 0.02 -0.05 -0.04 7.03 7.07 1uatA1 ASN 71 HD22 0.23 0.06 -0.24 -0.04 7.74 7.75 1uatA1 PHE 72 H -0.53 0.39 -0.40 -0.55 8.34 7.24 1uatA1 PHE 72 HA -0.08 0.12 0.05 -0.75 4.62 3.95 1uatA1 PHE 72 HB2 -0.03 -0.03 -0.43 -0.04 3.15 2.63 1uatA1 PHE 72 HB3 -0.08 0.11 -0.14 -0.04 3.06 2.91 1uatA1 PHE 72 HD2 -0.08 0.08 -0.18 -0.04 7.28 7.06 1uatA1 PHE 72 HE2 -0.18 0.02 -0.02 -0.04 7.38 7.15 1uatA1 PHE 72 HZ -0.26 -0.05 -0.00 -0.04 7.32 6.96 1uatA1 VAL 73 H -0.12 0.45 -0.36 -0.55 8.24 7.67 1uatA1 VAL 73 HA -0.12 0.07 0.79 -0.75 4.13 4.11 1uatA1 VAL 73 HB -0.61 0.09 -0.07 -0.04 2.12 1.48 1uatA1 VAL 73 HG13 -0.54 -0.00 -0.16 -0.04 0.97 0.22 1uatA1 VAL 73 HG23 -0.36 0.03 -0.23 -0.04 0.95 0.35 1uatA1 THR 74 H -0.09 0.09 0.04 -0.55 8.28 7.77 1uatA1 THR 74 HA -0.05 0.13 0.55 -0.75 4.39 4.26 1uatA1 THR 74 HB -0.05 -0.10 0.05 -0.04 4.32 4.18 1uatA1 THR 74 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 1uatA1 PRO 75 HA -0.03 0.01 0.43 -0.51 4.44 4.34 1uatA1 PRO 75 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.33 1uatA1 PRO 75 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1uatA1 PRO 75 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1uatA1 PRO 75 HG3 -0.03 0.10 0.14 -0.04 2.03 2.19 1uatA1 PRO 75 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 1uatA1 PRO 75 HD3 -0.05 0.25 0.33 -0.04 3.65 4.14 1uatA1 GLY 76 H 0.01 0.15 0.18 -0.55 8.43 8.22 1uatA1 GLY 76 HA2 0.03 0.02 0.27 -0.51 4.01 3.83 1uatA1 GLY 76 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 1uatA1 ASP 77 H -0.03 0.33 -0.13 -0.55 8.40 8.02 1uatA1 ASP 77 HA -0.01 0.02 0.44 -0.75 4.63 4.33 1uatA1 ASP 77 HB2 -0.05 0.15 -0.00 -0.04 2.71 2.77 1uatA1 ASP 77 HB3 -0.05 0.01 0.13 -0.04 2.70 2.74 1uatA1 LYS 78 H 0.00 0.16 0.22 -0.55 8.42 8.25 1uatA1 LYS 78 HA 0.02 0.18 0.09 -0.75 4.32 3.86 1uatA1 LYS 78 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1uatA1 LYS 78 HB3 0.02 0.06 0.13 -0.04 1.79 1.95 1uatA1 LYS 78 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1uatA1 LYS 78 HG3 0.01 -0.14 0.07 -0.04 1.46 1.36 1uatA1 LYS 78 HD2 0.01 0.02 -0.34 -0.04 1.69 1.35 1uatA1 LYS 78 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1uatA1 LYS 78 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1uatA1 LYS 78 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1uatA1 ARG 79 H 0.00 0.01 -0.26 -0.55 8.46 7.66 1uatA1 ARG 79 HA 0.02 0.07 0.47 -0.75 4.34 4.14 1uatA1 ARG 79 HB2 -0.00 0.01 -0.03 -0.04 1.90 1.83 1uatA1 ARG 79 HB3 0.01 -0.04 0.04 -0.04 1.80 1.76 1uatA1 ARG 79 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.65 1uatA1 ARG 79 HG3 -0.00 -0.04 0.00 -0.04 1.67 1.59 1uatA1 ARG 79 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1uatA1 ARG 79 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 1uatA1 VAL 80 H 0.01 0.38 -0.32 -0.55 8.24 7.76 1uatA1 VAL 80 HA 0.02 0.16 0.84 -0.75 4.13 4.39 1uatA1 VAL 80 HB -0.00 0.14 0.11 -0.04 2.12 2.32 1uatA1 VAL 80 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 1uatA1 VAL 80 HG23 -0.05 -0.04 -0.08 -0.04 0.95 0.74 1uatA1 ILE 81 H -0.02 0.55 0.29 -0.55 8.25 8.52 1uatA1 ILE 81 HA -0.00 0.12 0.47 -0.75 4.18 4.02 1uatA1 ILE 81 HB -0.18 -0.04 -0.02 -0.04 1.89 1.62 1uatA1 ILE 81 HG12 0.01 0.06 -0.04 -0.04 1.49 1.47 1uatA1 ILE 81 HG13 0.02 0.06 -0.09 -0.04 1.21 1.15 1uatA1 ILE 81 HG23 -0.23 -0.02 -0.17 -0.04 0.93 0.47 1uatA1 ILE 81 HD13 0.05 -0.04 -0.12 -0.04 0.88 0.73 1uatA1 ALA 82 H -0.04 0.27 0.15 -0.55 8.40 8.23 1uatA1 ALA 82 HA 0.11 0.14 0.45 -0.75 4.34 4.28 1uatA1 ALA 82 HB3 0.01 0.01 -0.15 -0.04 1.41 1.25 1uatA1 PHE 83 H -0.09 0.32 0.18 -0.55 8.34 8.21 1uatA1 PHE 83 HA 0.11 0.25 0.76 -0.75 4.62 4.99 1uatA1 PHE 83 HB2 -0.02 0.10 0.13 -0.04 3.15 3.32 1uatA1 PHE 83 HB3 -0.06 -0.05 -0.12 -0.04 3.06 2.79 1uatA1 PHE 83 HD2 0.03 0.09 -0.29 -0.04 7.28 7.07 1uatA1 PHE 83 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.20 1uatA1 PHE 83 HZ 0.02 -0.03 -0.09 -0.04 7.32 7.19 1uatA1 THR 84 H 0.25 0.46 0.29 -0.55 8.28 8.73 1uatA1 THR 84 HA -0.06 0.21 0.93 -0.75 4.39 4.72 1uatA1 THR 84 HB 0.13 0.03 0.06 -0.04 4.32 4.50 1uatA1 THR 84 HG23 0.09 0.01 -0.17 -0.04 1.22 1.11 1uatA1 PRO 85 HA 0.23 0.08 0.51 -0.51 4.44 4.75 1uatA1 PRO 85 HB2 0.13 0.12 -0.16 -0.04 2.28 2.33 1uatA1 PRO 85 HB3 0.11 0.03 0.09 -0.04 2.02 2.20 1uatA1 PRO 85 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 1uatA1 PRO 85 HG3 0.03 0.05 0.08 -0.04 2.03 2.16 1uatA1 PRO 85 HD2 0.09 0.03 0.19 -0.04 3.68 3.95 1uatA1 PRO 85 HD3 -0.03 0.20 0.23 -0.04 3.65 4.00 1uatA1 ILE 86 H 0.19 0.08 0.11 -0.55 8.25 8.08 1uatA1 ILE 86 HA 0.31 0.16 0.29 -0.75 4.18 4.18 1uatA1 ILE 86 HB 0.20 -0.01 0.08 -0.04 1.89 2.12 1uatA1 ILE 86 HG12 0.27 0.06 -0.07 -0.04 1.49 1.71 1uatA1 ILE 86 HG13 0.43 -0.05 -0.14 -0.04 1.21 1.42 1uatA1 ILE 86 HG23 0.31 -0.04 -0.27 -0.04 0.93 0.89 1uatA1 ILE 86 HD13 0.42 0.01 -0.36 -0.04 0.88 0.91 1uatA1 ILE 87 H 0.34 0.71 0.34 -0.55 8.25 9.09 1uatA1 ILE 87 HA 0.13 0.16 0.88 -0.75 4.18 4.60 1uatA1 ILE 87 HB 0.10 0.01 -0.06 -0.04 1.89 1.90 1uatA1 ILE 87 HG12 0.45 0.12 -0.07 -0.04 1.49 1.95 1uatA1 ILE 87 HG13 0.34 -0.07 -0.10 -0.04 1.21 1.34 1uatA1 ILE 87 HG23 0.15 0.02 -0.32 -0.04 0.93 0.73 1uatA1 ILE 87 HD13 -0.11 -0.01 -0.35 -0.04 0.88 0.37 1uatA1 GLY 88 H 0.00 0.16 0.09 -0.55 8.43 8.14 1uatA1 GLY 88 HA2 -0.25 0.22 0.76 -0.51 4.01 4.24 1uatA1 GLY 88 HA3 -0.13 -0.02 0.28 -0.51 4.01 3.64 1uatA1 GLY 89 H -0.47 0.07 -0.11 -0.55 8.43 7.37 1uatA1 GLY 89 HA2 -0.49 -0.06 0.22 -0.51 4.01 3.17 1uatA1 GLY 89 HA3 -0.22 -0.02 -0.24 -0.51 4.01 3.01 1uatA1 GLY 90 H 0.00 0.47 0.24 -0.55 8.43 8.59 1uatA1 GLY 90 HA2 0.03 0.01 0.41 -0.51 4.01 3.95 1uatA1 GLY 90 HA3 -0.00 0.08 0.56 -0.51 4.01 4.14 1uatA1 GLU 91 H -0.03 0.37 -0.09 -0.55 8.60 8.30 1uatA1 GLU 91 HA 0.00 0.16 0.88 -0.75 4.29 4.58 1uatA1 GLU 91 HB2 0.02 -0.01 0.04 -0.04 2.09 2.09 1uatA1 GLU 91 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1uatA1 GLU 91 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1uatA1 GLU 91 HG3 -0.03 0.11 -0.25 -0.04 2.34 2.13 1uatA1 LYS 92 H 0.01 0.26 0.26 -0.55 8.42 8.40 1uatA1 LYS 92 HA -0.02 0.18 0.96 -0.75 4.32 4.68 1uatA1 LYS 92 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 1uatA1 LYS 92 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 1uatA1 LYS 92 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.30 1uatA1 LYS 92 HG3 -0.04 0.05 0.03 -0.04 1.46 1.46 1uatA1 LYS 92 HD2 -0.01 0.06 -0.23 -0.04 1.69 1.47 1uatA1 LYS 92 HD3 -0.01 -0.02 -0.16 -0.04 1.68 1.44 1uatA1 LYS 92 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1uatA1 LYS 92 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1uatA1 THR 93 H 0.05 0.74 0.41 -0.55 8.28 8.93 1uatA1 THR 93 HA 0.03 0.12 0.68 -0.75 4.39 4.47 1uatA1 THR 93 HB 0.11 0.05 -0.20 -0.04 4.32 4.23 1uatA1 THR 93 HG23 0.26 0.03 -0.13 -0.04 1.22 1.34 1uatA1 SER 94 H 0.02 0.33 0.28 -0.55 8.46 8.53 1uatA1 SER 94 HA -0.06 0.29 0.99 -0.75 4.49 4.96 1uatA1 SER 94 HB2 -0.04 -0.04 -0.32 -0.04 3.95 3.51 1uatA1 SER 94 HB3 -0.05 -0.03 -0.08 -0.04 3.93 3.74 1uatA1 VAL 95 H -0.12 0.58 0.31 -0.55 8.24 8.46 1uatA1 VAL 95 HA -0.04 0.15 0.66 -0.75 4.13 4.14 1uatA1 VAL 95 HB -0.02 0.10 -0.12 -0.04 2.12 2.04 1uatA1 VAL 95 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.81 1uatA1 VAL 95 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 1uatA1 LYS 96 H 0.00 0.23 0.17 -0.55 8.42 8.27 1uatA1 LYS 96 HA -0.12 0.34 1.02 -0.75 4.32 4.81 1uatA1 LYS 96 HB2 -0.08 -0.03 -0.02 -0.04 1.87 1.70 1uatA1 LYS 96 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 1uatA1 LYS 96 HG2 -0.14 0.06 -0.07 -0.04 1.46 1.27 1uatA1 LYS 96 HG3 -0.15 -0.01 -0.14 -0.04 1.46 1.12 1uatA1 LYS 96 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.53 1uatA1 LYS 96 HD3 -0.06 -0.03 -0.12 -0.04 1.68 1.43 1uatA1 LYS 96 HE2 -0.09 -0.01 -0.10 -0.04 2.99 2.75 1uatA1 LYS 96 HE3 -0.09 0.01 -0.08 -0.04 2.99 2.79 1uatA1 PHE 97 H -0.43 0.58 0.29 -0.55 8.34 8.23 1uatA1 PHE 97 HA 0.02 0.17 0.64 -0.75 4.62 4.70 1uatA1 PHE 97 HB2 0.05 0.05 0.08 -0.04 3.15 3.28 1uatA1 PHE 97 HB3 0.06 0.06 -0.06 -0.04 3.06 3.08 1uatA1 PHE 97 HD2 0.07 0.07 -0.39 -0.04 7.28 6.99 1uatA1 PHE 97 HE2 0.08 -0.01 -0.27 -0.04 7.38 7.13 1uatA1 PHE 97 HZ 0.07 -0.02 -0.25 -0.04 7.32 7.08 1uatA1 LYS 98 H 0.19 0.19 0.15 -0.55 8.42 8.40 1uatA1 LYS 98 HA 0.02 0.19 0.79 -0.75 4.32 4.57 1uatA1 LYS 98 HB2 0.09 0.01 0.13 -0.04 1.87 2.06 1uatA1 LYS 98 HB3 0.06 -0.06 0.03 -0.04 1.79 1.78 1uatA1 LYS 98 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 1uatA1 LYS 98 HG3 0.06 -0.02 0.04 -0.04 1.46 1.50 1uatA1 LYS 98 HD2 0.04 0.03 0.02 -0.04 1.69 1.74 1uatA1 LYS 98 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 1uatA1 LYS 98 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1uatA1 LYS 98 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1uatA1 VAL 99 H 0.02 0.68 0.18 -0.55 8.24 8.57 1uatA1 VAL 99 HA 0.12 0.03 0.11 -0.75 4.13 3.64 1uatA1 VAL 99 HB 0.02 0.13 0.06 -0.04 2.12 2.29 1uatA1 VAL 99 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1uatA1 VAL 99 HG23 -0.02 -0.02 -0.40 -0.04 0.95 0.46 1uatA1 SER 100 H 0.05 0.08 -0.15 -0.55 8.46 7.89 1uatA1 SER 100 HA 0.04 0.14 0.38 -0.75 4.49 4.29 1uatA1 SER 100 HB2 0.04 0.02 0.09 -0.04 3.95 4.06 1uatA1 SER 100 HB3 0.03 -0.00 0.10 -0.04 3.93 4.02 1uatA1 ALA 101 H 0.09 0.33 -0.41 -0.55 8.40 7.87 1uatA1 ALA 101 HA 0.06 0.05 0.55 -0.75 4.34 4.25 1uatA1 ALA 101 HB3 0.08 0.00 0.05 -0.04 1.41 1.50 1uatA1 LEU 102 H 0.06 0.50 -0.31 -0.55 8.37 8.07 1uatA1 LEU 102 HA 0.01 0.10 0.80 -0.75 4.35 4.51 1uatA1 LEU 102 HB2 0.02 0.21 0.01 -0.04 1.64 1.83 1uatA1 LEU 102 HB3 -0.01 -0.07 -0.21 -0.04 1.64 1.32 1uatA1 LEU 102 HG -0.64 -0.05 -0.15 -0.04 1.64 0.76 1uatA1 LEU 102 HD13 -0.23 0.02 -0.30 -0.04 0.93 0.38 1uatA1 LEU 102 HD23 0.07 -0.02 -0.20 -0.04 0.89 0.69 1uatA1 SER 103 H 0.36 0.14 0.11 -0.55 8.46 8.53 1uatA1 SER 103 HA 0.09 0.18 0.95 -0.75 4.49 4.95 1uatA1 SER 103 HB2 0.09 0.03 -0.11 -0.04 3.95 3.92 1uatA1 SER 103 HB3 0.12 -0.13 0.03 -0.04 3.93 3.91 1uatA1 LYS 104 H 0.06 0.12 0.14 -0.55 8.42 8.19 1uatA1 LYS 104 HA 0.07 0.11 0.68 -0.75 4.32 4.44 1uatA1 LYS 104 HB2 0.04 0.01 0.15 -0.04 1.87 2.03 1uatA1 LYS 104 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 1uatA1 LYS 104 HG2 0.04 0.18 0.20 -0.04 1.46 1.84 1uatA1 LYS 104 HG3 0.03 -0.06 0.05 -0.04 1.46 1.45 1uatA1 LYS 104 HD2 0.02 -0.05 0.08 -0.04 1.69 1.69 1uatA1 LYS 104 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 1uatA1 LYS 104 HE2 0.02 -0.01 0.09 -0.04 2.99 3.04 1uatA1 LYS 104 HE3 0.02 -0.12 0.14 -0.04 2.99 2.99 1uatA1 ASP 105 H 0.02 0.13 0.16 -0.55 8.40 8.16 1uatA1 ASP 105 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1uatA1 ASP 105 HB2 0.01 0.36 0.29 -0.04 2.71 3.33 1uatA1 ASP 105 HB3 -0.01 -0.07 0.09 -0.04 2.70 2.68 1uatA1 GLU 106 H 0.00 0.35 -0.61 -0.55 8.60 7.79 1uatA1 GLU 106 HA -0.14 0.16 0.79 -0.75 4.29 4.34 1uatA1 GLU 106 HB2 -0.08 0.04 0.03 -0.04 2.09 2.04 1uatA1 GLU 106 HB3 -0.27 0.05 0.02 -0.04 1.99 1.75 1uatA1 GLU 106 HG2 -0.28 0.01 0.04 -0.04 2.34 2.07 1uatA1 GLU 106 HG3 -0.86 0.08 -0.05 -0.04 2.34 1.47 1uatA1 ALA 107 H -0.30 0.12 0.17 -0.55 8.40 7.85 1uatA1 ALA 107 HA -0.14 0.21 0.91 -0.75 4.34 4.57 1uatA1 ALA 107 HB3 -0.11 0.00 0.13 -0.04 1.41 1.39 1uatA1 TYR 108 H 0.04 0.37 0.32 -0.55 8.29 8.46 1uatA1 TYR 108 HA -0.01 0.11 1.16 -0.75 4.56 5.06 1uatA1 TYR 108 HB2 0.02 0.13 0.08 -0.04 3.06 3.25 1uatA1 TYR 108 HB3 -0.01 0.04 -0.04 -0.04 2.98 2.93 1uatA1 TYR 108 HD2 -0.00 0.05 -0.22 -0.04 7.15 6.94 1uatA1 TYR 108 HE2 0.00 0.11 -0.04 -0.04 6.85 6.88 1uatA1 THR 109 H 0.11 0.75 0.30 -0.55 8.28 8.90 1uatA1 THR 109 HA -0.04 0.26 1.15 -0.75 4.39 5.00 1uatA1 THR 109 HB 0.01 -0.06 0.03 -0.04 4.32 4.27 1uatA1 THR 109 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 1uatA1 TYR 110 H -0.34 0.40 0.22 -0.55 8.29 8.02 1uatA1 TYR 110 HA -0.43 0.41 1.17 -0.75 4.56 4.96 1uatA1 TYR 110 HB2 -1.61 -0.02 -0.04 -0.04 3.06 1.35 1uatA1 TYR 110 HB3 -0.90 -0.06 -0.09 -0.04 2.98 1.89 1uatA1 TYR 110 HD2 -0.27 -0.01 -0.36 -0.04 7.15 6.46 1uatA1 TYR 110 HE2 -0.10 0.08 -0.33 -0.04 6.85 6.46 1uatA1 PHE 111 H -0.52 0.44 0.36 -0.55 8.34 8.06 1uatA1 PHE 111 HA 0.24 0.24 0.81 -0.75 4.62 5.15 1uatA1 PHE 111 HB2 0.14 0.10 0.12 -0.04 3.15 3.46 1uatA1 PHE 111 HB3 0.03 0.03 -0.19 -0.04 3.06 2.89 1uatA1 PHE 111 HD2 0.00 0.07 -0.45 -0.04 7.28 6.86 1uatA1 PHE 111 HE2 -0.10 -0.01 -0.23 -0.04 7.38 7.00 1uatA1 PHE 111 HZ -0.11 -0.04 -0.22 -0.04 7.32 6.91 1uatA1 CYS 112 H 0.34 0.50 0.17 -0.55 8.50 8.97 1uatA1 CYS 112 HA 0.14 0.12 0.75 -0.75 4.58 4.84 1uatA1 CYS 112 HB2 0.14 0.10 0.07 -0.04 2.97 3.25 1uatA1 CYS 112 HB3 0.26 0.03 0.09 -0.04 2.97 3.30 1uatA1 SER 113 H 0.11 0.16 -0.02 -0.55 8.46 8.15 1uatA1 SER 113 HA 0.26 0.12 0.68 -0.75 4.49 4.79 1uatA1 SER 113 HB2 0.11 0.07 0.12 -0.04 3.95 4.21 1uatA1 SER 113 HB3 0.10 -0.07 -0.09 -0.04 3.93 3.84 1uatA1 TYR 114 H 0.16 -0.04 -0.25 -0.55 8.29 7.61 1uatA1 TYR 114 HA -0.70 0.07 0.36 -0.75 4.56 3.55 1uatA1 TYR 114 HB2 -0.14 -0.07 -0.08 -0.04 3.06 2.72 1uatA1 TYR 114 HB3 -0.86 0.01 -0.01 -0.04 2.98 2.08 1uatA1 TYR 114 HD2 -0.35 0.04 -0.20 -0.04 7.15 6.59 1uatA1 TYR 114 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 1uatA1 PRO 115 HA -0.20 0.02 0.37 -0.51 4.44 4.12 1uatA1 PRO 115 HB2 -0.30 -0.02 0.15 -0.04 2.28 2.07 1uatA1 PRO 115 HB3 -0.24 0.03 0.11 -0.04 2.02 1.89 1uatA1 PRO 115 HG2 -0.76 -0.02 0.11 -0.04 2.03 1.32 1uatA1 PRO 115 HG3 -0.71 0.13 0.16 -0.04 2.03 1.57 1uatA1 PRO 115 HD2 -2.24 0.01 0.18 -0.04 3.68 1.59 1uatA1 PRO 115 HD3 -2.49 0.21 0.20 -0.04 3.65 1.53 1uatA1 GLY 116 H 0.12 0.13 0.12 -0.55 8.43 8.25 1uatA1 GLY 116 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 1uatA1 GLY 116 HA3 0.10 0.16 0.49 -0.51 4.01 4.25 1uatA1 HIS 117 H 0.23 0.74 -0.27 -0.55 8.41 8.57 1uatA1 HIS 117 HA 0.02 0.04 0.17 -0.75 4.63 4.12 1uatA1 HIS 117 HB2 0.19 0.09 -0.01 -0.04 3.26 3.49 1uatA1 HIS 117 HB3 0.10 -0.07 0.09 -0.04 3.20 3.28 1uatA1 HIS 117 HD2 0.09 -0.07 -0.15 -0.04 6.97 6.80 1uatA1 HIS 117 HE1 -0.52 0.06 -0.06 -0.04 7.75 7.19 1uatA1 PHE 118 H 0.40 0.07 -0.18 -0.55 8.34 8.08 1uatA1 PHE 118 HA 0.18 0.12 0.28 -0.75 4.62 4.44 1uatA1 PHE 118 HB2 -0.02 -0.03 -0.02 -0.04 3.15 3.04 1uatA1 PHE 118 HB3 0.15 0.12 0.07 -0.04 3.06 3.36 1uatA1 PHE 118 HD2 -0.11 -0.02 -0.19 -0.04 7.28 6.92 1uatA1 PHE 118 HE2 -0.08 -0.03 -0.10 -0.04 7.38 7.13 1uatA1 PHE 118 HZ -0.06 -0.01 -0.05 -0.04 7.32 7.16 1uatA1 SER 119 H -0.59 0.17 -0.35 -0.55 8.46 7.14 1uatA1 SER 119 HA -0.44 0.04 0.48 -0.75 4.49 3.81 1uatA1 SER 119 HB2 -0.58 -0.04 0.07 -0.04 3.95 3.36 1uatA1 SER 119 HB3 -0.26 0.03 0.09 -0.04 3.93 3.75 1uatA1 MET 120 H -0.12 0.18 0.00 -0.55 8.47 7.99 1uatA1 MET 120 HA -0.07 0.18 0.89 -0.75 4.52 4.77 1uatA1 MET 120 HB2 -0.07 0.12 -0.04 -0.04 2.15 2.12 1uatA1 MET 120 HB3 -0.07 -0.06 0.08 -0.04 2.03 1.95 1uatA1 MET 120 HG2 -0.09 -0.06 0.11 -0.04 2.63 2.54 1uatA1 MET 120 HG3 -0.10 0.04 0.09 -0.04 2.56 2.55 1uatA1 MET 120 HE3 -0.06 0.00 -0.00 -0.04 2.10 2.00 1uatA1 MET 121 H -0.02 0.57 0.14 -0.55 8.47 8.61 1uatA1 MET 121 HA -0.10 0.12 0.83 -0.75 4.52 4.62 1uatA1 MET 121 HB2 -0.10 0.02 0.15 -0.04 2.15 2.19 1uatA1 MET 121 HB3 0.03 -0.15 0.17 -0.04 2.03 2.03 1uatA1 MET 121 HG2 -0.93 -0.06 -0.15 -0.04 2.63 1.45 1uatA1 MET 121 HG3 -0.56 -0.02 -0.28 -0.04 2.56 1.66 1uatA1 MET 121 HE3 -0.92 -0.00 -0.17 -0.04 2.10 0.96 1uatA1 ARG 122 H 0.09 0.40 0.23 -0.55 8.46 8.63 1uatA1 ARG 122 HA 0.25 0.15 0.77 -0.75 4.34 4.75 1uatA1 ARG 122 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 1uatA1 ARG 122 HB3 0.13 0.11 -0.18 -0.04 1.80 1.81 1uatA1 ARG 122 HG2 0.01 0.04 -0.40 -0.04 1.67 1.27 1uatA1 ARG 122 HG3 -0.01 -0.05 -0.20 -0.04 1.67 1.36 1uatA1 ARG 122 HD2 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1uatA1 ARG 122 HD3 -0.03 -0.08 -0.07 -0.04 3.22 3.00 1uatA1 GLY 123 H -0.52 0.61 0.41 -0.55 8.43 8.38 1uatA1 GLY 123 HA2 -0.20 0.13 0.76 -0.51 4.01 4.18 1uatA1 GLY 123 HA3 -0.72 -0.00 0.24 -0.51 4.01 3.01 1uatA1 THR 124 H -0.09 0.69 0.38 -0.55 8.28 8.71 1uatA1 THR 124 HA -0.05 0.24 1.01 -0.75 4.39 4.84 1uatA1 THR 124 HB 0.03 -0.02 0.21 -0.04 4.32 4.50 1uatA1 THR 124 HG23 0.04 0.01 -0.03 -0.04 1.22 1.19 1uatA1 LEU 125 H 0.14 0.54 0.24 -0.55 8.37 8.75 1uatA1 LEU 125 HA 0.20 0.31 1.03 -0.75 4.35 5.14 1uatA1 LEU 125 HB2 0.40 -0.02 -0.20 -0.04 1.64 1.77 1uatA1 LEU 125 HB3 0.19 -0.06 -0.08 -0.04 1.64 1.65 1uatA1 LEU 125 HG 0.08 0.08 -0.12 -0.04 1.64 1.65 1uatA1 LEU 125 HD13 0.28 -0.01 -0.23 -0.04 0.93 0.93 1uatA1 LEU 125 HD23 -0.05 -0.02 -0.38 -0.04 0.89 0.41 1uatA1 LYS 126 H 0.08 0.63 0.33 -0.55 8.42 8.91 1uatA1 LYS 126 HA 0.15 0.17 0.95 -0.75 4.32 4.83 1uatA1 LYS 126 HB2 0.06 0.02 0.05 -0.04 1.87 1.97 1uatA1 LYS 126 HB3 0.05 0.02 -0.19 -0.04 1.79 1.63 1uatA1 LYS 126 HG2 0.06 0.03 0.06 -0.04 1.46 1.58 1uatA1 LYS 126 HG3 0.07 -0.01 -0.21 -0.04 1.46 1.27 1uatA1 LYS 126 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1uatA1 LYS 126 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.59 1uatA1 LYS 126 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 1uatA1 LYS 126 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 1uatA1 LEU 127 H 0.11 0.20 0.09 -0.55 8.37 8.23 1uatA1 LEU 127 HA -0.01 0.18 0.74 -0.75 4.35 4.51 1uatA1 LEU 127 HB2 0.09 0.02 -0.06 -0.04 1.64 1.64 1uatA1 LEU 127 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.56 1uatA1 LEU 127 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 1uatA1 LEU 127 HD13 0.05 -0.01 -0.25 -0.04 0.93 0.67 1uatA1 LEU 127 HD23 -0.00 0.05 -0.21 -0.04 0.89 0.69 1uatA1 GLU 128 H -0.01 0.70 0.19 -0.55 8.60 8.94 1uatA1 GLU 128 HA 0.02 0.09 0.96 -0.75 4.29 4.61 1uatA1 GLU 128 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 1uatA1 GLU 128 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 1uatA1 GLU 128 HG2 0.02 -0.02 -0.23 -0.04 2.34 2.07 1uatA1 GLU 128 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 1uatA1 GLU 129 H 0.02 0.14 0.05 -0.55 8.60 8.27 1uatA1 GLU 129 HA 0.01 0.08 0.49 -0.75 4.29 4.12 1uatA1 GLU 129 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1uatA1 GLU 129 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 1uatA1 GLU 129 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1uatA1 GLU 129 HG3 0.02 0.03 0.05 -0.04 2.34 2.40