============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 15 0.840 -3.895 11.305 7.436 -99.200 -91.000 PHE 29 1.000 -13.452 19.753 1.794 -99.200 -91.000 HIS 32 0.900 -14.440 19.863 10.950 -99.200 -91.000 HIS 35 0.900 -3.545 10.794 17.810 -99.200 -91.000 HIS 46 0.900 -0.728 10.325 13.662 -99.200 -91.000 TRP 48 1.040 -5.451 16.387 5.864 -99.200 -91.000 TRP6 48 1.020 -5.850 18.395 4.711 -99.200 -91.000 TYR 72 0.840 7.778 17.804 14.091 -99.200 -91.000 HIS 83 0.900 0.210 24.344 8.929 -99.200 -91.000 PHE 97 1.000 -8.310 23.283 1.636 -99.200 -91.000 TYR 108 0.840 -4.308 20.038 -5.835 -99.200 -91.000 TYR 110 0.840 -5.771 13.163 2.349 -99.200 -91.000 PHE 111 1.000 2.701 15.658 2.995 -99.200 -91.000 PHE 114 1.000 5.382 13.283 15.543 -99.200 -91.000 HIS 117 0.900 3.657 9.820 12.410 -99.200 -91.000 TRP 118 1.040 7.995 11.210 4.740 -99.200 -91.000 TRP6 118 1.020 8.360 10.265 2.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uriA1 ALA 1 HA -0.01 -0.08 0.23 -0.75 4.34 3.72 1uriA1 ALA 1 HB3 -0.03 -0.03 -0.01 -0.04 1.41 1.30 1uriA1 GLN 2 H -0.01 0.05 0.11 -0.55 8.47 8.07 1uriA1 GLN 2 HA 0.00 -0.02 0.39 -0.75 4.36 3.99 1uriA1 GLN 2 HB2 -0.03 -0.02 0.15 -0.04 2.15 2.22 1uriA1 GLN 2 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 1uriA1 GLN 2 HG2 -0.04 -0.01 -0.14 -0.04 2.40 2.17 1uriA1 GLN 2 HG3 -0.07 0.38 -0.24 -0.04 2.39 2.41 1uriA1 GLN 2 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 1uriA1 GLN 2 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.57 1uriA1 CYS 3 H -0.08 0.11 0.18 -0.55 8.50 8.16 1uriA1 CYS 3 HA 0.07 0.11 0.90 -0.75 4.58 4.91 1uriA1 CYS 3 HB2 -0.09 -0.04 0.22 -0.04 2.97 3.02 1uriA1 CYS 3 HB3 -0.06 0.26 0.40 -0.04 2.97 3.53 1uriA1 GLU 4 H -0.26 0.59 -0.32 -0.55 8.60 8.07 1uriA1 GLU 4 HA -1.22 -0.02 0.57 -0.75 4.29 2.87 1uriA1 GLU 4 HB2 -0.34 0.03 0.16 -0.04 2.09 1.91 1uriA1 GLU 4 HB3 -0.37 -0.07 0.10 -0.04 1.99 1.60 1uriA1 GLU 4 HG2 -0.13 0.10 -0.02 -0.04 2.34 2.24 1uriA1 GLU 4 HG3 -0.05 0.03 -0.10 -0.04 2.34 2.17 1uriA1 ALA 5 H -0.51 0.66 0.43 -0.55 8.40 8.43 1uriA1 ALA 5 HA -0.07 0.24 0.64 -0.75 4.34 4.40 1uriA1 ALA 5 HB3 0.05 -0.00 -0.03 -0.04 1.41 1.39 1uriA1 THR 6 H -0.04 0.28 0.21 -0.55 8.28 8.19 1uriA1 THR 6 HA -0.05 0.27 1.00 -0.75 4.39 4.86 1uriA1 THR 6 HB -0.01 -0.02 0.08 -0.04 4.32 4.32 1uriA1 THR 6 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1uriA1 ILE 7 H -0.11 0.69 0.37 -0.55 8.25 8.65 1uriA1 ILE 7 HA -0.04 0.07 0.75 -0.75 4.18 4.20 1uriA1 ILE 7 HB -0.25 0.03 -0.23 -0.04 1.89 1.40 1uriA1 ILE 7 HG12 -0.08 0.07 -0.12 -0.04 1.49 1.32 1uriA1 ILE 7 HG13 -0.03 -0.10 0.12 -0.04 1.21 1.16 1uriA1 ILE 7 HG23 -0.41 0.01 -0.12 -0.04 0.93 0.37 1uriA1 ILE 7 HD13 -0.35 0.02 -0.11 -0.04 0.88 0.41 1uriA1 GLU 8 H 0.04 0.10 0.22 -0.55 8.60 8.42 1uriA1 GLU 8 HA 0.05 0.26 0.94 -0.75 4.29 4.79 1uriA1 GLU 8 HB2 0.04 -0.08 0.13 -0.04 2.09 2.14 1uriA1 GLU 8 HB3 0.04 0.04 0.02 -0.04 1.99 2.04 1uriA1 GLU 8 HG2 0.02 0.05 -0.11 -0.04 2.34 2.27 1uriA1 GLU 8 HG3 0.02 -0.02 -0.15 -0.04 2.34 2.15 1uriA1 SER 9 H 0.03 0.74 0.49 -0.55 8.46 9.18 1uriA1 SER 9 HA -0.10 0.45 0.89 -0.75 4.49 4.97 1uriA1 SER 9 HB2 -0.75 0.03 0.06 -0.04 3.95 3.24 1uriA1 SER 9 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 1uriA1 ASN 10 H -0.20 0.24 0.20 -0.55 8.53 8.22 1uriA1 ASN 10 HA -0.01 0.09 0.92 -0.75 4.76 5.01 1uriA1 ASN 10 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 1uriA1 ASN 10 HB3 -0.00 0.10 -0.20 -0.04 2.79 2.65 1uriA1 ASN 10 HD21 -0.02 0.09 -0.10 -0.04 7.03 6.96 1uriA1 ASN 10 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 1uriA1 ASP 11 H 0.06 0.19 0.15 -0.55 8.40 8.25 1uriA1 ASP 11 HA 0.11 0.24 0.67 -0.75 4.63 4.90 1uriA1 ASP 11 HB2 0.05 0.04 0.13 -0.04 2.71 2.88 1uriA1 ASP 11 HB3 0.04 0.10 0.21 -0.04 2.70 3.02 1uriA1 ALA 12 H -0.01 -0.03 -0.53 -0.55 8.40 7.28 1uriA1 ALA 12 HA -0.03 0.25 0.78 -0.75 4.34 4.59 1uriA1 ALA 12 HB3 -0.03 0.00 0.00 -0.04 1.41 1.35 1uriA1 MET 13 H -0.03 0.19 -0.23 -0.55 8.47 7.85 1uriA1 MET 13 HA -0.15 0.05 0.24 -0.75 4.52 3.91 1uriA1 MET 13 HB2 -0.23 0.00 -0.19 -0.04 2.15 1.68 1uriA1 MET 13 HB3 -0.17 0.21 -0.01 -0.04 2.03 2.02 1uriA1 MET 13 HG2 -0.26 -0.02 0.16 -0.04 2.63 2.47 1uriA1 MET 13 HG3 -0.67 -0.02 0.05 -0.04 2.56 1.88 1uriA1 MET 13 HE3 -0.13 -0.01 0.06 -0.04 2.10 1.98 1uriA1 GLN 14 H -0.20 -0.07 -0.03 -0.55 8.47 7.62 1uriA1 GLN 14 HA -0.15 0.29 0.87 -0.75 4.36 4.63 1uriA1 GLN 14 HB2 -0.06 -0.20 -0.13 -0.04 2.15 1.73 1uriA1 GLN 14 HB3 -0.02 0.18 -0.06 -0.04 2.02 2.07 1uriA1 GLN 14 HG2 -0.05 0.10 -0.10 -0.04 2.40 2.31 1uriA1 GLN 14 HG3 -0.07 0.14 -0.50 -0.04 2.39 1.92 1uriA1 GLN 14 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 1uriA1 GLN 14 HE22 -0.03 0.10 -0.05 -0.04 7.69 7.67 1uriA1 TYR 15 H 0.03 0.27 0.20 -0.55 8.29 8.24 1uriA1 TYR 15 HA -0.01 0.35 1.04 -0.75 4.56 5.19 1uriA1 TYR 15 HB2 0.16 0.13 0.09 -0.04 3.06 3.40 1uriA1 TYR 15 HB3 0.16 -0.14 0.10 -0.04 2.98 3.06 1uriA1 TYR 15 HD2 0.15 0.10 -0.15 -0.04 7.15 7.21 1uriA1 TYR 15 HE2 0.23 0.04 -0.28 -0.04 6.85 6.79 1uriA1 ASN 16 H 0.14 0.42 0.22 -0.55 8.53 8.77 1uriA1 ASN 16 HA 0.08 0.14 0.66 -0.75 4.76 4.88 1uriA1 ASN 16 HB2 0.05 0.02 0.14 -0.04 2.88 3.05 1uriA1 ASN 16 HB3 0.05 -0.02 0.08 -0.04 2.79 2.86 1uriA1 ASN 16 HD21 0.02 0.05 -0.02 -0.04 7.03 7.05 1uriA1 ASN 16 HD22 0.03 0.01 0.01 -0.04 7.74 7.76 1uriA1 LEU 17 H 0.19 0.14 -0.21 -0.55 8.37 7.94 1uriA1 LEU 17 HA 0.10 0.20 1.04 -0.75 4.35 4.94 1uriA1 LEU 17 HB2 0.11 -0.05 0.04 -0.04 1.64 1.71 1uriA1 LEU 17 HB3 0.13 0.12 0.01 -0.04 1.64 1.87 1uriA1 LEU 17 HG 0.04 -0.16 -0.05 -0.04 1.64 1.42 1uriA1 LEU 17 HD13 -0.01 0.05 0.00 -0.04 0.93 0.93 1uriA1 LEU 17 HD23 0.05 0.06 0.05 -0.04 0.89 1.01 1uriA1 LYS 18 H 0.12 0.15 0.15 -0.55 8.42 8.28 1uriA1 LYS 18 HA 0.15 0.30 0.98 -0.75 4.32 5.00 1uriA1 LYS 18 HB2 0.07 -0.03 0.09 -0.04 1.87 1.96 1uriA1 LYS 18 HB3 0.05 0.01 0.19 -0.04 1.79 2.00 1uriA1 LYS 18 HG2 0.07 -0.02 -0.02 -0.04 1.46 1.45 1uriA1 LYS 18 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1uriA1 LYS 18 HD2 0.07 0.09 0.11 -0.04 1.69 1.92 1uriA1 LYS 18 HD3 0.13 0.02 -0.27 -0.04 1.68 1.52 1uriA1 LYS 18 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 1uriA1 LYS 18 HE3 0.05 0.02 0.07 -0.04 2.99 3.09 1uriA1 GLU 19 H 0.16 0.15 0.07 -0.55 8.60 8.43 1uriA1 GLU 19 HA 0.17 0.30 0.97 -0.75 4.29 4.96 1uriA1 GLU 19 HB2 0.08 -0.09 0.02 -0.04 2.09 2.06 1uriA1 GLU 19 HB3 0.09 0.02 -0.11 -0.04 1.99 1.96 1uriA1 GLU 19 HG2 0.06 0.05 0.12 -0.04 2.34 2.54 1uriA1 GLU 19 HG3 0.05 -0.02 -0.17 -0.04 2.34 2.16 1uriA1 MET 20 H 0.25 0.66 0.36 -0.55 8.47 9.19 1uriA1 MET 20 HA 0.11 0.13 0.74 -0.75 4.52 4.75 1uriA1 MET 20 HB2 0.24 -0.01 -0.01 -0.04 2.15 2.33 1uriA1 MET 20 HB3 0.05 0.02 -0.12 -0.04 2.03 1.94 1uriA1 MET 20 HG2 0.05 0.04 -0.06 -0.04 2.63 2.61 1uriA1 MET 20 HG3 0.13 -0.01 -0.45 -0.04 2.56 2.19 1uriA1 MET 20 HE3 0.04 -0.00 -0.22 -0.04 2.10 1.87 1uriA1 VAL 21 H 0.05 0.25 0.08 -0.55 8.24 8.07 1uriA1 VAL 21 HA 0.00 0.30 0.98 -0.75 4.13 4.66 1uriA1 VAL 21 HB 0.03 -0.01 0.04 -0.04 2.12 2.15 1uriA1 VAL 21 HG13 0.02 0.01 -0.20 -0.04 0.97 0.75 1uriA1 VAL 21 HG23 0.04 -0.00 -0.20 -0.04 0.95 0.75 1uriA1 VAL 22 H -0.11 0.62 0.26 -0.55 8.24 8.46 1uriA1 VAL 22 HA -0.43 0.11 0.66 -0.75 4.13 3.72 1uriA1 VAL 22 HB -0.17 -0.04 0.06 -0.04 2.12 1.94 1uriA1 VAL 22 HG13 -0.17 0.03 -0.18 -0.04 0.97 0.61 1uriA1 VAL 22 HG23 -0.86 -0.00 -0.21 -0.04 0.95 -0.16 1uriA1 ASP 23 H 0.08 0.21 0.15 -0.55 8.40 8.29 1uriA1 ASP 23 HA 0.02 0.31 0.67 -0.75 4.63 4.88 1uriA1 ASP 23 HB2 0.05 0.11 0.14 -0.04 2.71 2.97 1uriA1 ASP 23 HB3 0.05 -0.04 0.11 -0.04 2.70 2.78 1uriA1 LYS 24 H 0.01 0.39 0.28 -0.55 8.42 8.55 1uriA1 LYS 24 HA 0.01 0.15 0.34 -0.75 4.32 4.07 1uriA1 LYS 24 HB2 0.01 -0.06 -0.01 -0.04 1.87 1.78 1uriA1 LYS 24 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1uriA1 LYS 24 HG2 0.02 0.06 -0.11 -0.04 1.46 1.38 1uriA1 LYS 24 HG3 0.01 0.03 -0.34 -0.04 1.46 1.12 1uriA1 LYS 24 HD2 0.02 -0.09 -0.16 -0.04 1.69 1.41 1uriA1 LYS 24 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 1uriA1 LYS 24 HE2 0.02 0.04 -0.11 -0.04 2.99 2.90 1uriA1 LYS 24 HE3 0.02 -0.02 -0.24 -0.04 2.99 2.71 1uriA1 SER 25 H 0.02 0.03 -0.35 -0.55 8.46 7.61 1uriA1 SER 25 HA 0.01 0.16 0.71 -0.75 4.49 4.62 1uriA1 SER 25 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1uriA1 SER 25 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 1uriA1 CYS 26 H 0.02 0.48 -0.31 -0.55 8.50 8.14 1uriA1 CYS 26 HA 0.01 0.01 0.62 -0.75 4.58 4.47 1uriA1 CYS 26 HB2 0.04 0.10 0.06 -0.04 2.97 3.13 1uriA1 CYS 26 HB3 0.04 0.21 -0.00 -0.04 2.97 3.18 1uriA1 LYS 27 H -0.01 0.10 0.24 -0.55 8.42 8.20 1uriA1 LYS 27 HA -0.01 0.14 0.78 -0.75 4.32 4.47 1uriA1 LYS 27 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 1uriA1 LYS 27 HB3 -0.02 -0.02 0.18 -0.04 1.79 1.89 1uriA1 LYS 27 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 1uriA1 LYS 27 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.30 1uriA1 LYS 27 HD2 0.00 -0.00 0.02 -0.04 1.69 1.67 1uriA1 LYS 27 HD3 -0.00 -0.12 0.15 -0.04 1.68 1.67 1uriA1 LYS 27 HE2 0.00 0.08 0.04 -0.04 2.99 3.07 1uriA1 LYS 27 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1uriA1 GLN 28 H -0.04 0.12 0.20 -0.55 8.47 8.19 1uriA1 GLN 28 HA -0.11 0.25 1.04 -0.75 4.36 4.78 1uriA1 GLN 28 HB2 -0.09 -0.03 0.04 -0.04 2.15 2.03 1uriA1 GLN 28 HB3 -0.11 0.05 0.03 -0.04 2.02 1.95 1uriA1 GLN 28 HG2 -0.04 0.03 -0.10 -0.04 2.40 2.25 1uriA1 GLN 28 HG3 -0.04 -0.11 -0.17 -0.04 2.39 2.03 1uriA1 GLN 28 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.85 1uriA1 GLN 28 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.55 1uriA1 PHE 29 H -0.40 0.50 0.31 -0.55 8.34 8.20 1uriA1 PHE 29 HA -0.26 0.36 0.76 -0.75 4.62 4.73 1uriA1 PHE 29 HB2 -0.39 -0.01 -0.16 -0.04 3.15 2.55 1uriA1 PHE 29 HB3 -1.01 -0.06 -0.07 -0.04 3.06 1.89 1uriA1 PHE 29 HD2 -0.14 -0.03 -0.18 -0.04 7.28 6.89 1uriA1 PHE 29 HE2 -0.10 0.02 -0.15 -0.04 7.38 7.11 1uriA1 PHE 29 HZ -0.07 0.04 -0.28 -0.04 7.32 6.97 1uriA1 THR 30 H -0.90 0.53 0.31 -0.55 8.28 7.67 1uriA1 THR 30 HA -0.30 0.30 1.17 -0.75 4.39 4.81 1uriA1 THR 30 HB -0.43 0.01 0.17 -0.04 4.32 4.02 1uriA1 THR 30 HG23 -0.44 -0.01 -0.23 -0.04 1.22 0.50 1uriA1 VAL 31 H -0.33 0.58 0.30 -0.55 8.24 8.23 1uriA1 VAL 31 HA -0.52 0.31 0.96 -0.75 4.13 4.13 1uriA1 VAL 31 HB -0.82 -0.05 0.02 -0.04 2.12 1.23 1uriA1 VAL 31 HG13 -1.17 -0.01 -0.27 -0.04 0.97 -0.52 1uriA1 VAL 31 HG23 -0.45 -0.00 -0.28 -0.04 0.95 0.17 1uriA1 HIS 32 H -0.35 0.66 0.40 -0.55 8.41 8.57 1uriA1 HIS 32 HA -0.14 0.16 1.05 -0.75 4.63 4.95 1uriA1 HIS 32 HB2 -0.12 -0.08 0.18 -0.04 3.26 3.20 1uriA1 HIS 32 HB3 -0.09 0.01 -0.00 -0.04 3.20 3.08 1uriA1 HIS 32 HD2 -0.15 0.01 -0.21 -0.04 6.97 6.57 1uriA1 HIS 32 HE1 -0.12 -0.02 -0.12 -0.04 7.75 7.45 1uriA1 LEU 33 H -0.05 0.71 0.30 -0.55 8.37 8.79 1uriA1 LEU 33 HA -0.07 0.21 0.92 -0.75 4.35 4.65 1uriA1 LEU 33 HB2 -0.03 -0.04 -0.06 -0.04 1.64 1.46 1uriA1 LEU 33 HB3 0.05 0.00 0.12 -0.04 1.64 1.77 1uriA1 LEU 33 HG 0.14 -0.01 -0.48 -0.04 1.64 1.24 1uriA1 LEU 33 HD13 0.19 0.02 -0.23 -0.04 0.93 0.86 1uriA1 LEU 33 HD23 0.24 -0.02 -0.36 -0.04 0.89 0.72 1uriA1 LYS 34 H 0.03 0.67 0.38 -0.55 8.42 8.94 1uriA1 LYS 34 HA 0.07 0.22 1.05 -0.75 4.32 4.91 1uriA1 LYS 34 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 1uriA1 LYS 34 HB3 0.05 0.03 -0.06 -0.04 1.79 1.76 1uriA1 LYS 34 HG2 0.01 0.05 -0.10 -0.04 1.46 1.39 1uriA1 LYS 34 HG3 0.01 -0.03 -0.31 -0.04 1.46 1.09 1uriA1 LYS 34 HD2 -0.02 0.00 -0.10 -0.04 1.69 1.53 1uriA1 LYS 34 HD3 0.00 -0.04 -0.12 -0.04 1.68 1.48 1uriA1 LYS 34 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 1uriA1 LYS 34 HE3 0.00 0.03 -0.08 -0.04 2.99 2.90 1uriA1 HIS 35 H 0.17 0.80 0.22 -0.55 8.41 9.06 1uriA1 HIS 35 HA 0.11 0.16 0.93 -0.75 4.63 5.07 1uriA1 HIS 35 HB2 0.12 0.01 -0.14 -0.04 3.26 3.21 1uriA1 HIS 35 HB3 0.07 0.08 0.08 -0.04 3.20 3.38 1uriA1 HIS 35 HD2 0.07 0.12 -0.18 -0.04 6.97 6.95 1uriA1 HIS 35 HE1 0.04 -0.21 -0.22 -0.04 7.75 7.32 1uriA1 VAL 36 H 0.11 0.67 0.23 -0.55 8.24 8.70 1uriA1 VAL 36 HA 0.10 0.19 0.80 -0.75 4.13 4.47 1uriA1 VAL 36 HB 0.05 -0.00 0.14 -0.04 2.12 2.27 1uriA1 VAL 36 HG13 0.05 0.01 -0.11 -0.04 0.97 0.87 1uriA1 VAL 36 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1uriA1 GLY 37 H 0.53 0.09 -0.17 -0.55 8.43 8.34 1uriA1 GLY 37 HA2 0.11 0.18 0.86 -0.51 4.01 4.65 1uriA1 GLY 37 HA3 0.24 -0.08 0.33 -0.51 4.01 4.00 1uriA1 LYS 38 H 0.06 0.08 0.16 -0.55 8.42 8.16 1uriA1 LYS 38 HA -0.03 0.24 0.79 -0.75 4.32 4.57 1uriA1 LYS 38 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 1uriA1 LYS 38 HB3 0.01 0.06 -0.06 -0.04 1.79 1.76 1uriA1 LYS 38 HG2 0.03 -0.07 0.06 -0.04 1.46 1.44 1uriA1 LYS 38 HG3 0.01 0.01 -0.15 -0.04 1.46 1.28 1uriA1 LYS 38 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1uriA1 LYS 38 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1uriA1 LYS 38 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1uriA1 LYS 38 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1uriA1 MET 39 H 0.04 -0.01 0.02 -0.55 8.47 7.97 1uriA1 MET 39 HA -0.02 0.14 0.60 -0.75 4.52 4.49 1uriA1 MET 39 HB2 0.04 -0.06 0.11 -0.04 2.15 2.20 1uriA1 MET 39 HB3 -0.01 0.11 -0.17 -0.04 2.03 1.91 1uriA1 MET 39 HG2 0.00 0.06 -0.05 -0.04 2.63 2.60 1uriA1 MET 39 HG3 -0.00 -0.08 0.12 -0.04 2.56 2.55 1uriA1 MET 39 HE3 0.02 0.03 0.01 -0.04 2.10 2.11 1uriA1 ALA 40 H -0.03 0.12 0.17 -0.55 8.40 8.12 1uriA1 ALA 40 HA -0.06 0.16 0.33 -0.75 4.34 4.01 1uriA1 ALA 40 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1uriA1 LYS 41 H -0.02 0.20 0.14 -0.55 8.42 8.18 1uriA1 LYS 41 HA -0.10 0.18 0.13 -0.75 4.32 3.77 1uriA1 LYS 41 HB2 0.06 0.07 -0.18 -0.04 1.87 1.77 1uriA1 LYS 41 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.66 1uriA1 LYS 41 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1uriA1 LYS 41 HG3 0.09 0.02 -0.25 -0.04 1.46 1.28 1uriA1 LYS 41 HD2 0.09 -0.00 -0.12 -0.04 1.69 1.62 1uriA1 LYS 41 HD3 0.11 0.02 -0.22 -0.04 1.68 1.56 1uriA1 LYS 41 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1uriA1 LYS 41 HE3 0.06 0.08 -0.03 -0.04 2.99 3.06 1uriA1 VAL 42 H 0.05 0.02 -0.23 -0.55 8.24 7.53 1uriA1 VAL 42 HA 0.25 0.13 0.45 -0.75 4.13 4.21 1uriA1 VAL 42 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 1uriA1 VAL 42 HG13 0.09 0.02 -0.01 -0.04 0.97 1.03 1uriA1 VAL 42 HG23 0.08 -0.01 -0.00 -0.04 0.95 0.98 1uriA1 ALA 43 H 0.03 0.02 -0.42 -0.55 8.40 7.49 1uriA1 ALA 43 HA 0.10 0.16 0.54 -0.75 4.34 4.38 1uriA1 ALA 43 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1uriA1 MET 44 H -0.14 0.56 -0.13 -0.55 8.47 8.21 1uriA1 MET 44 HA -0.27 0.20 0.60 -0.75 4.52 4.29 1uriA1 MET 44 HB2 -0.03 0.06 -0.30 -0.04 2.15 1.83 1uriA1 MET 44 HB3 -0.04 -0.14 -0.07 -0.04 2.03 1.75 1uriA1 MET 44 HG2 0.02 -0.12 0.06 -0.04 2.63 2.55 1uriA1 MET 44 HG3 -0.15 0.00 0.06 -0.04 2.56 2.43 1uriA1 MET 44 HE3 -0.00 0.02 -0.02 -0.04 2.10 2.06 1uriA1 GLY 45 H -1.10 0.27 -0.09 -0.55 8.43 6.96 1uriA1 GLY 45 HA2 -0.17 0.17 0.63 -0.51 4.01 4.13 1uriA1 GLY 45 HA3 -0.38 0.02 0.30 -0.51 4.01 3.44 1uriA1 HIS 46 H 0.14 0.43 0.30 -0.55 8.41 8.73 1uriA1 HIS 46 HA 0.11 0.12 0.77 -0.75 4.63 4.88 1uriA1 HIS 46 HB2 0.06 -0.05 -0.07 -0.04 3.26 3.16 1uriA1 HIS 46 HB3 0.12 0.06 0.01 -0.04 3.20 3.35 1uriA1 HIS 46 HD2 -0.97 -0.11 -0.19 -0.04 6.97 5.67 1uriA1 HIS 46 HE1 -0.34 -0.07 -0.02 -0.04 7.75 7.28 1uriA1 ASN 47 H 0.32 0.10 0.13 -0.55 8.53 8.53 1uriA1 ASN 47 HA 0.27 0.27 0.50 -0.75 4.76 5.05 1uriA1 ASN 47 HB2 0.24 0.05 -0.10 -0.04 2.88 3.03 1uriA1 ASN 47 HB3 0.25 0.01 -0.32 -0.04 2.79 2.69 1uriA1 ASN 47 HD21 0.13 -0.05 -0.15 -0.04 7.03 6.91 1uriA1 ASN 47 HD22 0.16 0.33 -0.14 -0.04 7.74 8.05 1uriA1 TRP 48 H 0.35 0.21 0.10 -0.55 7.97 8.09 1uriA1 TRP 48 HA 0.16 0.19 0.49 -0.75 4.62 4.70 1uriA1 TRP 48 HB2 0.00 0.04 -0.18 -0.04 3.23 3.05 1uriA1 TRP 48 HB3 -0.00 -0.08 -0.00 -0.04 3.23 3.10 1uriA1 TRP 48 HD1 -0.69 0.02 -0.17 -0.04 7.22 6.34 1uriA1 TRP 48 HE1 -1.45 0.02 -0.23 -0.04 10.20 8.49 1uriA1 TRP 48 HE3 -0.04 -0.11 -0.36 -0.04 7.59 7.04 1uriA1 TRP 48 HZ2 -0.23 0.00 -0.25 -0.04 7.44 6.91 1uriA1 TRP 48 HZ3 -0.16 -0.02 -0.36 -0.04 7.13 6.55 1uriA1 TRP 48 HH2 -0.11 0.00 -0.26 -0.04 7.19 6.78 1uriA1 VAL 49 H -0.62 0.46 0.27 -0.55 8.24 7.80 1uriA1 VAL 49 HA -0.27 0.23 1.01 -0.75 4.13 4.35 1uriA1 VAL 49 HB -1.27 -0.02 -0.03 -0.04 2.12 0.77 1uriA1 VAL 49 HG13 -0.28 0.01 -0.14 -0.04 0.97 0.52 1uriA1 VAL 49 HG23 -0.15 -0.00 -0.19 -0.04 0.95 0.56 1uriA1 LEU 50 H -0.38 0.54 0.31 -0.55 8.37 8.29 1uriA1 LEU 50 HA -0.39 0.34 1.12 -0.75 4.35 4.66 1uriA1 LEU 50 HB2 -0.96 -0.03 -0.17 -0.04 1.64 0.45 1uriA1 LEU 50 HB3 -0.42 -0.10 0.09 -0.04 1.64 1.17 1uriA1 LEU 50 HG -0.22 -0.01 -0.24 -0.04 1.64 1.13 1uriA1 LEU 50 HD13 0.01 0.06 -0.19 -0.04 0.93 0.78 1uriA1 LEU 50 HD23 -0.35 -0.01 -0.22 -0.04 0.89 0.26 1uriA1 THR 51 H 0.05 0.67 0.33 -0.55 8.28 8.78 1uriA1 THR 51 HA 0.05 0.21 0.89 -0.75 4.39 4.78 1uriA1 THR 51 HB 0.09 -0.04 0.05 -0.04 4.32 4.38 1uriA1 THR 51 HG23 0.12 0.02 -0.32 -0.04 1.22 1.00 1uriA1 LYS 52 H 0.11 0.20 0.21 -0.55 8.42 8.38 1uriA1 LYS 52 HA 0.05 0.18 0.73 -0.75 4.32 4.52 1uriA1 LYS 52 HB2 0.01 -0.14 0.15 -0.04 1.87 1.85 1uriA1 LYS 52 HB3 -0.07 0.01 0.19 -0.04 1.79 1.88 1uriA1 LYS 52 HG2 0.24 0.08 0.09 -0.04 1.46 1.83 1uriA1 LYS 52 HG3 0.11 0.04 0.14 -0.04 1.46 1.71 1uriA1 LYS 52 HD2 -0.00 0.01 0.07 -0.04 1.69 1.73 1uriA1 LYS 52 HD3 0.08 0.09 0.05 -0.04 1.68 1.86 1uriA1 LYS 52 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 1uriA1 LYS 52 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1uriA1 GLU 53 H -0.10 0.39 0.27 -0.55 8.60 8.62 1uriA1 GLU 53 HA -0.03 0.06 0.32 -0.75 4.29 3.89 1uriA1 GLU 53 HB2 -0.08 0.16 0.11 -0.04 2.09 2.24 1uriA1 GLU 53 HB3 -0.06 0.00 0.04 -0.04 1.99 1.93 1uriA1 GLU 53 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.24 1uriA1 GLU 53 HG3 -0.03 -0.01 0.00 -0.04 2.34 2.26 1uriA1 ALA 54 H -0.05 0.06 -0.30 -0.55 8.40 7.56 1uriA1 ALA 54 HA -0.05 0.09 0.36 -0.75 4.34 3.98 1uriA1 ALA 54 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1uriA1 ASP 55 H -0.03 0.31 -0.21 -0.55 8.40 7.93 1uriA1 ASP 55 HA -0.06 0.10 0.48 -0.75 4.63 4.40 1uriA1 ASP 55 HB2 0.01 0.12 0.09 -0.04 2.71 2.89 1uriA1 ASP 55 HB3 -0.01 -0.07 0.15 -0.04 2.70 2.72 1uriA1 LYS 56 H -0.11 0.45 -0.47 -0.55 8.42 7.73 1uriA1 LYS 56 HA -0.26 0.04 0.15 -0.75 4.32 3.49 1uriA1 LYS 56 HB2 -0.20 0.05 0.03 -0.04 1.87 1.71 1uriA1 LYS 56 HB3 -0.24 0.05 0.07 -0.04 1.79 1.63 1uriA1 LYS 56 HG2 -0.81 -0.06 -0.30 -0.04 1.46 0.24 1uriA1 LYS 56 HG3 -1.52 -0.01 -0.12 -0.04 1.46 -0.23 1uriA1 LYS 56 HD2 -0.16 0.00 -0.07 -0.04 1.69 1.42 1uriA1 LYS 56 HD3 -0.10 -0.00 -0.08 -0.04 1.68 1.45 1uriA1 LYS 56 HE2 0.02 -0.13 -0.20 -0.04 2.99 2.63 1uriA1 LYS 56 HE3 -0.16 0.02 -0.11 -0.04 2.99 2.71 1uriA1 GLN 57 H -0.26 0.23 -0.10 -0.55 8.47 7.79 1uriA1 GLN 57 HA -0.80 0.09 0.39 -0.75 4.36 3.29 1uriA1 GLN 57 HB2 -0.35 0.05 0.07 -0.04 2.15 1.88 1uriA1 GLN 57 HB3 -0.25 0.02 0.06 -0.04 2.02 1.81 1uriA1 GLN 57 HG2 -0.25 0.01 -0.08 -0.04 2.40 2.04 1uriA1 GLN 57 HG3 -0.56 -0.05 0.03 -0.04 2.39 1.77 1uriA1 GLN 57 HE21 0.07 0.03 -0.02 -0.04 6.97 7.01 1uriA1 GLN 57 HE22 -0.28 -0.03 -0.01 -0.04 7.69 7.33 1uriA1 GLY 58 H -0.18 0.14 -0.26 -0.55 8.43 7.58 1uriA1 GLY 58 HA2 -0.14 0.05 0.35 -0.51 4.01 3.77 1uriA1 GLY 58 HA3 -0.10 0.07 0.29 -0.51 4.01 3.75 1uriA1 VAL 59 H -0.09 0.60 -0.09 -0.55 8.24 8.12 1uriA1 VAL 59 HA -0.01 -0.01 0.34 -0.75 4.13 3.69 1uriA1 VAL 59 HB 0.17 0.11 -0.01 -0.04 2.12 2.35 1uriA1 VAL 59 HG13 0.12 -0.00 -0.22 -0.04 0.97 0.82 1uriA1 VAL 59 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1uriA1 ALA 60 H -0.20 0.56 -0.17 -0.55 8.40 8.05 1uriA1 ALA 60 HA 0.10 0.07 0.46 -0.75 4.34 4.21 1uriA1 ALA 60 HB3 -0.55 0.01 0.08 -0.04 1.41 0.90 1uriA1 THR 61 H -0.27 0.60 -0.16 -0.55 8.28 7.91 1uriA1 THR 61 HA -0.13 0.00 0.40 -0.75 4.39 3.92 1uriA1 THR 61 HB -0.14 0.06 0.19 -0.04 4.32 4.39 1uriA1 THR 61 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 1uriA1 ASP 62 H -0.07 0.60 0.04 -0.55 8.40 8.42 1uriA1 ASP 62 HA -0.03 0.02 0.35 -0.75 4.63 4.21 1uriA1 ASP 62 HB2 -0.03 0.09 0.13 -0.04 2.71 2.86 1uriA1 ASP 62 HB3 -0.02 -0.06 -0.02 -0.04 2.70 2.56 1uriA1 GLY 63 H -0.01 0.50 -0.45 -0.55 8.43 7.92 1uriA1 GLY 63 HA2 0.02 -0.21 0.02 -0.51 4.01 3.33 1uriA1 GLY 63 HA3 0.05 0.28 0.26 -0.51 4.01 4.10 1uriA1 MET 64 H 0.01 0.59 -0.04 -0.55 8.47 8.48 1uriA1 MET 64 HA 0.03 0.03 0.37 -0.75 4.52 4.19 1uriA1 MET 64 HB2 -0.02 0.07 0.18 -0.04 2.15 2.34 1uriA1 MET 64 HB3 -0.01 0.08 0.17 -0.04 2.03 2.23 1uriA1 MET 64 HG2 -0.03 -0.02 -0.03 -0.04 2.63 2.51 1uriA1 MET 64 HG3 -0.19 -0.05 0.13 -0.04 2.56 2.41 1uriA1 MET 64 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 1uriA1 ASN 65 H 0.02 0.44 -0.42 -0.55 8.53 8.02 1uriA1 ASN 65 HA 0.03 0.01 0.36 -0.75 4.76 4.40 1uriA1 ASN 65 HB2 -0.00 0.13 0.05 -0.04 2.88 3.01 1uriA1 ASN 65 HB3 -0.00 -0.08 0.08 -0.04 2.79 2.75 1uriA1 ASN 65 HD21 -0.02 -0.06 -0.07 -0.04 7.03 6.84 1uriA1 ASN 65 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1uriA1 ALA 66 H 0.05 0.51 -0.48 -0.55 8.40 7.93 1uriA1 ALA 66 HA -0.02 0.10 0.78 -0.75 4.34 4.44 1uriA1 ALA 66 HB3 -0.03 -0.02 -0.13 -0.04 1.41 1.19 1uriA1 GLY 67 H 0.01 0.36 -0.20 -0.55 8.43 8.05 1uriA1 GLY 67 HA2 -0.17 0.07 0.33 -0.51 4.01 3.72 1uriA1 GLY 67 HA3 -0.17 0.09 0.46 -0.51 4.01 3.89 1uriA1 LEU 68 H -0.36 0.18 0.15 -0.55 8.37 7.79 1uriA1 LEU 68 HA -0.86 0.09 0.36 -0.75 4.35 3.18 1uriA1 LEU 68 HB2 -0.08 0.06 0.10 -0.04 1.64 1.68 1uriA1 LEU 68 HB3 -0.10 -0.01 0.14 -0.04 1.64 1.62 1uriA1 LEU 68 HG -0.02 0.02 -0.18 -0.04 1.64 1.41 1uriA1 LEU 68 HD13 0.19 0.01 -0.04 -0.04 0.93 1.05 1uriA1 LEU 68 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 1uriA1 ALA 69 H -0.15 0.11 -0.06 -0.55 8.40 7.75 1uriA1 ALA 69 HA -0.05 0.07 0.35 -0.75 4.34 3.95 1uriA1 ALA 69 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1uriA1 GLN 70 H -0.18 0.26 -0.72 -0.55 8.47 7.29 1uriA1 GLN 70 HA -0.03 0.15 0.77 -0.75 4.36 4.49 1uriA1 GLN 70 HB2 -0.11 0.08 -0.11 -0.04 2.15 1.97 1uriA1 GLN 70 HB3 -0.06 0.16 0.19 -0.04 2.02 2.27 1uriA1 GLN 70 HG2 -0.06 -0.05 -0.11 -0.04 2.40 2.13 1uriA1 GLN 70 HG3 -0.05 -0.02 0.06 -0.04 2.39 2.34 1uriA1 GLN 70 HE21 -0.00 -0.04 0.05 -0.04 6.97 6.94 1uriA1 GLN 70 HE22 -0.02 0.05 0.09 -0.04 7.69 7.78 1uriA1 ASP 71 H -0.10 0.55 -0.24 -0.55 8.40 8.06 1uriA1 ASP 71 HA 0.01 0.00 0.29 -0.75 4.63 4.17 1uriA1 ASP 71 HB2 0.06 0.19 -0.15 -0.04 2.71 2.77 1uriA1 ASP 71 HB3 0.14 -0.04 0.13 -0.04 2.70 2.89 1uriA1 TYR 72 H -0.34 0.40 -0.39 -0.55 8.29 7.42 1uriA1 TYR 72 HA -0.04 0.13 0.08 -0.75 4.56 3.97 1uriA1 TYR 72 HB2 0.03 0.00 -0.41 -0.04 3.06 2.64 1uriA1 TYR 72 HB3 -0.02 0.09 -0.17 -0.04 2.98 2.85 1uriA1 TYR 72 HD2 -0.01 0.10 -0.13 -0.04 7.15 7.07 1uriA1 TYR 72 HE2 -0.15 0.05 0.00 -0.04 6.85 6.71 1uriA1 VAL 73 H -0.07 0.51 -0.33 -0.55 8.24 7.80 1uriA1 VAL 73 HA -0.05 0.05 0.71 -0.75 4.13 4.09 1uriA1 VAL 73 HB -0.43 0.08 -0.07 -0.04 2.12 1.67 1uriA1 VAL 73 HG13 -0.25 0.01 -0.14 -0.04 0.97 0.54 1uriA1 VAL 73 HG23 -0.26 0.05 -0.28 -0.04 0.95 0.43 1uriA1 LYS 74 H -0.04 0.09 -0.08 -0.55 8.42 7.84 1uriA1 LYS 74 HA -0.03 0.04 0.40 -0.75 4.32 3.98 1uriA1 LYS 74 HB2 -0.02 0.04 -0.10 -0.04 1.87 1.74 1uriA1 LYS 74 HB3 -0.02 -0.10 0.01 -0.04 1.79 1.63 1uriA1 LYS 74 HG2 -0.01 0.21 -0.23 -0.04 1.46 1.38 1uriA1 LYS 74 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 1uriA1 LYS 74 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 1uriA1 LYS 74 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1uriA1 LYS 74 HE2 -0.02 -0.07 -0.07 -0.04 2.99 2.80 1uriA1 LYS 74 HE3 -0.01 0.07 -0.13 -0.04 2.99 2.88 1uriA1 ALA 75 H -0.02 0.09 0.19 -0.55 8.40 8.11 1uriA1 ALA 75 HA -0.00 0.06 0.34 -0.75 4.34 3.99 1uriA1 ALA 75 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1uriA1 GLY 76 H 0.03 0.14 0.15 -0.55 8.43 8.20 1uriA1 GLY 76 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 1uriA1 GLY 76 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 1uriA1 ASP 77 H 0.00 0.34 -0.24 -0.55 8.40 7.95 1uriA1 ASP 77 HA -0.00 -0.00 0.40 -0.75 4.63 4.28 1uriA1 ASP 77 HB2 -0.02 0.24 0.02 -0.04 2.71 2.91 1uriA1 ASP 77 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 1uriA1 THR 78 H 0.01 0.15 0.24 -0.55 8.28 8.13 1uriA1 THR 78 HA 0.02 0.14 0.24 -0.75 4.39 4.04 1uriA1 THR 78 HB 0.01 0.01 0.05 -0.04 4.32 4.35 1uriA1 THR 78 HG23 0.01 0.04 0.08 -0.04 1.22 1.31 1uriA1 ARG 79 H 0.01 0.00 -0.29 -0.55 8.46 7.63 1uriA1 ARG 79 HA 0.02 0.11 0.49 -0.75 4.34 4.20 1uriA1 ARG 79 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 1uriA1 ARG 79 HB3 0.02 -0.06 0.09 -0.04 1.80 1.80 1uriA1 ARG 79 HG2 0.00 0.02 0.01 -0.04 1.67 1.65 1uriA1 ARG 79 HG3 -0.00 -0.04 -0.00 -0.04 1.67 1.59 1uriA1 ARG 79 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1uriA1 ARG 79 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 1uriA1 VAL 80 H 0.01 0.46 -0.40 -0.55 8.24 7.76 1uriA1 VAL 80 HA -0.01 0.12 0.71 -0.75 4.13 4.20 1uriA1 VAL 80 HB 0.03 0.15 0.08 -0.04 2.12 2.33 1uriA1 VAL 80 HG13 0.03 -0.02 -0.23 -0.04 0.97 0.71 1uriA1 VAL 80 HG23 -0.02 -0.05 -0.13 -0.04 0.95 0.72 1uriA1 ILE 81 H -0.07 0.55 0.34 -0.55 8.25 8.52 1uriA1 ILE 81 HA -0.04 0.08 0.53 -0.75 4.18 4.00 1uriA1 ILE 81 HB -0.22 0.01 -0.02 -0.04 1.89 1.62 1uriA1 ILE 81 HG12 -0.03 0.05 -0.06 -0.04 1.49 1.41 1uriA1 ILE 81 HG13 -0.02 0.04 -0.03 -0.04 1.21 1.16 1uriA1 ILE 81 HG23 -0.25 -0.02 -0.18 -0.04 0.93 0.44 1uriA1 ILE 81 HD13 -0.06 -0.03 -0.21 -0.04 0.88 0.53 1uriA1 ALA 82 H -0.14 0.30 0.15 -0.55 8.40 8.16 1uriA1 ALA 82 HA 0.00 0.15 0.37 -0.75 4.34 4.11 1uriA1 ALA 82 HB3 -0.09 0.01 -0.16 -0.04 1.41 1.12 1uriA1 HIS 83 H -0.06 0.32 0.15 -0.55 8.41 8.29 1uriA1 HIS 83 HA 0.12 0.24 0.81 -0.75 4.63 5.05 1uriA1 HIS 83 HB2 0.02 0.08 0.11 -0.04 3.26 3.43 1uriA1 HIS 83 HB3 -0.03 -0.08 -0.17 -0.04 3.20 2.88 1uriA1 HIS 83 HD2 0.01 -0.04 -0.16 -0.04 6.97 6.74 1uriA1 HIS 83 HE1 0.03 -0.04 -0.14 -0.04 7.75 7.55 1uriA1 THR 84 H 0.33 0.34 0.25 -0.55 8.28 8.65 1uriA1 THR 84 HA 0.07 0.15 0.74 -0.75 4.39 4.59 1uriA1 THR 84 HB 0.12 -0.07 0.08 -0.04 4.32 4.40 1uriA1 THR 84 HG23 0.12 -0.00 -0.17 -0.04 1.22 1.13 1uriA1 LYS 85 H 0.11 0.05 0.08 -0.55 8.42 8.11 1uriA1 LYS 85 HA 0.18 0.16 0.65 -0.75 4.32 4.56 1uriA1 LYS 85 HB2 0.09 -0.05 -0.02 -0.04 1.87 1.85 1uriA1 LYS 85 HB3 0.10 0.11 0.05 -0.04 1.79 2.01 1uriA1 LYS 85 HG2 0.08 0.04 0.04 -0.04 1.46 1.57 1uriA1 LYS 85 HG3 0.06 -0.02 0.05 -0.04 1.46 1.50 1uriA1 LYS 85 HD2 0.05 -0.02 0.04 -0.04 1.69 1.72 1uriA1 LYS 85 HD3 0.06 0.05 0.03 -0.04 1.68 1.78 1uriA1 LYS 85 HE2 0.03 -0.01 0.04 -0.04 2.99 3.00 1uriA1 LYS 85 HE3 0.04 0.01 0.03 -0.04 2.99 3.03 1uriA1 VAL 86 H 0.14 0.12 0.11 -0.55 8.24 8.07 1uriA1 VAL 86 HA 0.22 0.25 0.56 -0.75 4.13 4.41 1uriA1 VAL 86 HB 0.18 -0.04 0.10 -0.04 2.12 2.32 1uriA1 VAL 86 HG13 0.31 -0.03 -0.22 -0.04 0.97 1.00 1uriA1 VAL 86 HG23 0.35 0.01 -0.25 -0.04 0.95 1.02 1uriA1 ILE 87 H 0.18 0.57 0.27 -0.55 8.25 8.72 1uriA1 ILE 87 HA 0.08 0.13 0.81 -0.75 4.18 4.44 1uriA1 ILE 87 HB 0.09 0.03 -0.07 -0.04 1.89 1.89 1uriA1 ILE 87 HG12 0.19 0.16 -0.06 -0.04 1.49 1.75 1uriA1 ILE 87 HG13 0.26 -0.05 -0.16 -0.04 1.21 1.22 1uriA1 ILE 87 HG23 0.10 0.00 -0.41 -0.04 0.93 0.58 1uriA1 ILE 87 HD13 0.16 -0.01 -0.38 -0.04 0.88 0.60 1uriA1 GLY 88 H -0.00 0.14 0.10 -0.55 8.43 8.12 1uriA1 GLY 88 HA2 -0.17 0.22 0.75 -0.51 4.01 4.30 1uriA1 GLY 88 HA3 -0.11 -0.12 0.31 -0.51 4.01 3.58 1uriA1 GLY 89 H -0.42 0.53 0.03 -0.55 8.43 8.02 1uriA1 GLY 89 HA2 -0.70 -0.06 0.19 -0.51 4.01 2.93 1uriA1 GLY 89 HA3 -0.28 -0.06 -0.01 -0.51 4.01 3.14 1uriA1 GLY 90 H -0.00 0.41 0.27 -0.55 8.43 8.55 1uriA1 GLY 90 HA2 0.01 -0.01 0.41 -0.51 4.01 3.91 1uriA1 GLY 90 HA3 -0.02 0.00 0.47 -0.51 4.01 3.96 1uriA1 GLU 91 H -0.00 0.28 -0.13 -0.55 8.60 8.20 1uriA1 GLU 91 HA 0.02 0.18 0.94 -0.75 4.29 4.68 1uriA1 GLU 91 HB2 0.03 0.09 0.04 -0.04 2.09 2.21 1uriA1 GLU 91 HB3 0.03 -0.02 0.14 -0.04 1.99 2.10 1uriA1 GLU 91 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 1uriA1 GLU 91 HG3 -0.03 0.17 -0.32 -0.04 2.34 2.12 1uriA1 SER 92 H 0.04 0.27 0.25 -0.55 8.46 8.48 1uriA1 SER 92 HA 0.07 0.17 0.77 -0.75 4.49 4.75 1uriA1 SER 92 HB2 0.03 0.11 0.09 -0.04 3.95 4.13 1uriA1 SER 92 HB3 0.03 -0.01 -0.10 -0.04 3.93 3.80 1uriA1 ASP 93 H 0.06 0.62 0.35 -0.55 8.40 8.88 1uriA1 ASP 93 HA 0.04 0.12 0.53 -0.75 4.63 4.57 1uriA1 ASP 93 HB2 0.07 0.06 -0.09 -0.04 2.71 2.72 1uriA1 ASP 93 HB3 0.08 -0.03 0.04 -0.04 2.70 2.75 1uriA1 SER 94 H 0.02 0.20 0.23 -0.55 8.46 8.37 1uriA1 SER 94 HA -0.07 0.32 1.19 -0.75 4.49 5.17 1uriA1 SER 94 HB2 0.03 -0.05 0.06 -0.04 3.95 3.95 1uriA1 SER 94 HB3 -0.05 0.04 0.01 -0.04 3.93 3.89 1uriA1 VAL 95 H -0.15 0.57 0.34 -0.55 8.24 8.44 1uriA1 VAL 95 HA -0.01 0.12 0.70 -0.75 4.13 4.19 1uriA1 VAL 95 HB 0.02 0.06 -0.18 -0.04 2.12 1.98 1uriA1 VAL 95 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.80 1uriA1 VAL 95 HG23 0.08 -0.01 -0.06 -0.04 0.95 0.92 1uriA1 THR 96 H 0.01 0.22 0.19 -0.55 8.28 8.16 1uriA1 THR 96 HA -0.09 0.33 1.06 -0.75 4.39 4.94 1uriA1 THR 96 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 1uriA1 THR 96 HG23 -0.09 0.00 -0.12 -0.04 1.22 0.96 1uriA1 PHE 97 H -0.31 0.56 0.35 -0.55 8.34 8.38 1uriA1 PHE 97 HA 0.02 0.17 0.81 -0.75 4.62 4.86 1uriA1 PHE 97 HB2 0.04 0.06 0.08 -0.04 3.15 3.28 1uriA1 PHE 97 HB3 0.06 0.04 -0.17 -0.04 3.06 2.95 1uriA1 PHE 97 HD2 0.06 0.06 -0.36 -0.04 7.28 6.99 1uriA1 PHE 97 HE2 0.09 -0.01 -0.28 -0.04 7.38 7.14 1uriA1 PHE 97 HZ 0.08 -0.02 -0.25 -0.04 7.32 7.09 1uriA1 ASP 98 H 0.18 0.20 0.16 -0.55 8.40 8.39 1uriA1 ASP 98 HA -0.01 0.21 0.85 -0.75 4.63 4.93 1uriA1 ASP 98 HB2 0.06 0.03 0.16 -0.04 2.71 2.92 1uriA1 ASP 98 HB3 0.08 -0.02 0.16 -0.04 2.70 2.88 1uriA1 VAL 99 H -0.03 0.72 0.22 -0.55 8.24 8.60 1uriA1 VAL 99 HA 0.06 0.01 0.23 -0.75 4.13 3.67 1uriA1 VAL 99 HB -0.01 0.11 0.01 -0.04 2.12 2.19 1uriA1 VAL 99 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1uriA1 VAL 99 HG23 -0.09 -0.01 -0.44 -0.04 0.95 0.36 1uriA1 SER 100 H 0.03 0.07 -0.23 -0.55 8.46 7.78 1uriA1 SER 100 HA 0.03 0.17 0.46 -0.75 4.49 4.40 1uriA1 SER 100 HB2 0.03 0.02 0.08 -0.04 3.95 4.03 1uriA1 SER 100 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1uriA1 LYS 101 H 0.07 0.34 -0.48 -0.55 8.42 7.79 1uriA1 LYS 101 HA 0.04 0.05 0.55 -0.75 4.32 4.21 1uriA1 LYS 101 HB2 0.08 0.09 0.02 -0.04 1.87 2.02 1uriA1 LYS 101 HB3 0.02 -0.04 0.07 -0.04 1.79 1.79 1uriA1 LYS 101 HG2 0.05 -0.03 0.01 -0.04 1.46 1.45 1uriA1 LYS 101 HG3 0.08 -0.03 0.06 -0.04 1.46 1.53 1uriA1 LYS 101 HD2 0.10 -0.00 0.08 -0.04 1.69 1.83 1uriA1 LYS 101 HD3 0.03 0.02 0.07 -0.04 1.68 1.76 1uriA1 LYS 101 HE2 0.04 -0.03 0.04 -0.04 2.99 3.01 1uriA1 LYS 101 HE3 0.07 -0.10 0.08 -0.04 2.99 2.99 1uriA1 LEU 102 H 0.02 0.53 -0.29 -0.55 8.37 8.09 1uriA1 LEU 102 HA -0.09 0.07 0.71 -0.75 4.35 4.29 1uriA1 LEU 102 HB2 -0.02 0.09 -0.09 -0.04 1.64 1.59 1uriA1 LEU 102 HB3 -0.14 -0.02 -0.09 -0.04 1.64 1.35 1uriA1 LEU 102 HG 0.03 -0.00 -0.13 -0.04 1.64 1.50 1uriA1 LEU 102 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.66 1uriA1 LEU 102 HD23 -0.71 -0.00 -0.24 -0.04 0.89 -0.10 1uriA1 THR 103 H 0.38 0.13 0.11 -0.55 8.28 8.35 1uriA1 THR 103 HA 0.09 0.25 0.91 -0.75 4.39 4.88 1uriA1 THR 103 HB 0.11 -0.09 0.09 -0.04 4.32 4.39 1uriA1 THR 103 HG23 0.05 0.03 0.06 -0.04 1.22 1.32 1uriA1 PRO 104 HA 0.07 0.05 0.60 -0.51 4.44 4.65 1uriA1 PRO 104 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 1uriA1 PRO 104 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1uriA1 PRO 104 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1uriA1 PRO 104 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1uriA1 PRO 104 HD2 0.05 0.13 0.27 -0.04 3.68 4.10 1uriA1 PRO 104 HD3 0.05 0.20 0.04 -0.04 3.65 3.90 1uriA1 GLY 105 H 0.05 0.22 0.17 -0.55 8.43 8.32 1uriA1 GLY 105 HA2 0.02 -0.01 0.40 -0.51 4.01 3.90 1uriA1 GLY 105 HA3 0.01 0.09 0.42 -0.51 4.01 4.03 1uriA1 GLU 106 H 0.03 0.47 -0.64 -0.55 8.60 7.91 1uriA1 GLU 106 HA -0.10 -0.06 0.50 -0.75 4.29 3.87 1uriA1 GLU 106 HB2 0.01 0.11 0.04 -0.04 2.09 2.20 1uriA1 GLU 106 HB3 -0.07 0.01 0.06 -0.04 1.99 1.95 1uriA1 GLU 106 HG2 -0.13 -0.05 0.12 -0.04 2.34 2.24 1uriA1 GLU 106 HG3 -0.06 0.00 0.06 -0.04 2.34 2.30 1uriA1 ALA 107 H -0.18 0.07 0.27 -0.55 8.40 8.01 1uriA1 ALA 107 HA -0.03 0.26 1.04 -0.75 4.34 4.86 1uriA1 ALA 107 HB3 -0.05 0.00 0.13 -0.04 1.41 1.45 1uriA1 TYR 108 H 0.14 0.62 0.43 -0.55 8.29 8.93 1uriA1 TYR 108 HA 0.01 -0.01 1.02 -0.75 4.56 4.83 1uriA1 TYR 108 HB2 0.06 0.03 0.07 -0.04 3.06 3.17 1uriA1 TYR 108 HB3 0.02 0.09 0.02 -0.04 2.98 3.06 1uriA1 TYR 108 HD2 0.02 0.09 -0.19 -0.04 7.15 7.03 1uriA1 TYR 108 HE2 0.02 0.11 -0.04 -0.04 6.85 6.90 1uriA1 ALA 109 H 0.14 0.59 0.29 -0.55 8.40 8.87 1uriA1 ALA 109 HA -0.01 0.32 0.99 -0.75 4.34 4.89 1uriA1 ALA 109 HB3 0.06 -0.01 0.01 -0.04 1.41 1.42 1uriA1 TYR 110 H -0.26 0.59 0.30 -0.55 8.29 8.37 1uriA1 TYR 110 HA -0.40 0.43 1.03 -0.75 4.56 4.86 1uriA1 TYR 110 HB2 -1.32 -0.02 -0.05 -0.04 3.06 1.63 1uriA1 TYR 110 HB3 -0.46 -0.05 -0.11 -0.04 2.98 2.32 1uriA1 TYR 110 HD2 0.04 -0.01 -0.43 -0.04 7.15 6.72 1uriA1 TYR 110 HE2 0.07 0.10 -0.33 -0.04 6.85 6.65 1uriA1 PHE 111 H -0.52 0.46 0.32 -0.55 8.34 8.04 1uriA1 PHE 111 HA 0.34 0.24 0.66 -0.75 4.62 5.11 1uriA1 PHE 111 HB2 0.18 0.13 0.15 -0.04 3.15 3.57 1uriA1 PHE 111 HB3 0.09 0.04 -0.11 -0.04 3.06 3.04 1uriA1 PHE 111 HD2 0.08 0.02 -0.47 -0.04 7.28 6.87 1uriA1 PHE 111 HE2 -0.02 -0.03 -0.24 -0.04 7.38 7.05 1uriA1 PHE 111 HZ -0.05 -0.06 -0.20 -0.04 7.32 6.97 1uriA1 CYS 112 H 0.35 0.49 0.14 -0.55 8.50 8.94 1uriA1 CYS 112 HA 0.19 0.07 0.63 -0.75 4.58 4.71 1uriA1 CYS 112 HB2 0.15 0.11 0.02 -0.04 2.97 3.21 1uriA1 CYS 112 HB3 0.22 0.06 0.09 -0.04 2.97 3.30 1uriA1 SER 113 H 0.14 0.18 -0.03 -0.55 8.46 8.19 1uriA1 SER 113 HA 0.34 0.09 0.70 -0.75 4.49 4.87 1uriA1 SER 113 HB2 0.15 0.05 0.13 -0.04 3.95 4.24 1uriA1 SER 113 HB3 0.19 -0.08 -0.08 -0.04 3.93 3.92 1uriA1 PHE 114 H 0.23 -0.07 -0.28 -0.55 8.34 7.67 1uriA1 PHE 114 HA -0.49 0.09 0.36 -0.75 4.62 3.82 1uriA1 PHE 114 HB2 -0.07 -0.12 -0.15 -0.04 3.15 2.76 1uriA1 PHE 114 HB3 -0.54 -0.01 -0.05 -0.04 3.06 2.42 1uriA1 PHE 114 HD2 -0.45 -0.02 -0.24 -0.04 7.28 6.53 1uriA1 PHE 114 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.31 1uriA1 PHE 114 HZ -0.02 0.20 -0.16 -0.04 7.32 7.29 1uriA1 PRO 115 HA -0.17 -0.08 0.40 -0.51 4.44 4.08 1uriA1 PRO 115 HB2 -0.43 0.04 0.12 -0.04 2.28 1.97 1uriA1 PRO 115 HB3 -0.22 0.01 0.10 -0.04 2.02 1.86 1uriA1 PRO 115 HG2 -0.73 0.01 0.11 -0.04 2.03 1.38 1uriA1 PRO 115 HG3 -0.57 0.08 0.16 -0.04 2.03 1.65 1uriA1 PRO 115 HD2 -2.50 0.08 0.15 -0.04 3.68 1.37 1uriA1 PRO 115 HD3 -2.22 0.18 0.21 -0.04 3.65 1.78 1uriA1 GLY 116 H 0.12 0.10 0.15 -0.55 8.43 8.26 1uriA1 GLY 116 HA2 0.07 -0.04 0.34 -0.51 4.01 3.88 1uriA1 GLY 116 HA3 0.10 0.12 0.31 -0.51 4.01 4.03 1uriA1 HIS 117 H 0.23 0.65 -0.24 -0.55 8.41 8.50 1uriA1 HIS 117 HA -0.03 0.17 0.79 -0.75 4.63 4.80 1uriA1 HIS 117 HB2 0.21 0.10 -0.02 -0.04 3.26 3.52 1uriA1 HIS 117 HB3 0.10 -0.10 0.08 -0.04 3.20 3.23 1uriA1 HIS 117 HD2 0.12 -0.04 -0.35 -0.04 6.97 6.65 1uriA1 HIS 117 HE1 -0.57 0.02 -0.12 -0.04 7.75 7.03 1uriA1 TRP 118 H 0.35 0.05 -0.04 -0.55 7.97 7.79 1uriA1 TRP 118 HA 0.22 0.13 0.21 -0.75 4.62 4.42 1uriA1 TRP 118 HB2 -0.08 -0.01 -0.05 -0.04 3.23 3.05 1uriA1 TRP 118 HB3 0.16 0.07 0.09 -0.04 3.23 3.51 1uriA1 TRP 118 HD1 0.03 0.00 -0.01 -0.04 7.22 7.20 1uriA1 TRP 118 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.12 1uriA1 TRP 118 HE3 -0.17 0.04 -0.36 -0.04 7.59 7.06 1uriA1 TRP 118 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.35 1uriA1 TRP 118 HZ3 -0.10 0.01 -0.08 -0.04 7.13 6.92 1uriA1 TRP 118 HH2 -0.05 0.00 -0.03 -0.04 7.19 7.07 1uriA1 ALA 119 H -1.30 0.07 -0.30 -0.55 8.40 6.32 1uriA1 ALA 119 HA -0.88 0.02 0.24 -0.75 4.34 2.95 1uriA1 ALA 119 HB3 -1.00 0.00 0.02 -0.04 1.41 0.39 1uriA1 MET 120 H -0.25 0.25 -0.25 -0.55 8.47 7.67 1uriA1 MET 120 HA -0.13 0.15 0.76 -0.75 4.52 4.54 1uriA1 MET 120 HB2 -0.16 0.10 0.14 -0.04 2.15 2.19 1uriA1 MET 120 HB3 -0.12 0.01 0.07 -0.04 2.03 1.95 1uriA1 MET 120 HG2 -0.24 -0.09 -0.04 -0.04 2.63 2.22 1uriA1 MET 120 HG3 -0.15 0.02 0.02 -0.04 2.56 2.41 1uriA1 MET 120 HE3 -0.09 -0.00 0.02 -0.04 2.10 1.99 1uriA1 GLN 121 H -0.06 0.47 0.08 -0.55 8.47 8.41 1uriA1 GLN 121 HA -0.16 0.02 0.67 -0.75 4.36 4.14 1uriA1 GLN 121 HB2 -0.19 0.10 0.10 -0.04 2.15 2.11 1uriA1 GLN 121 HB3 -0.08 -0.13 0.19 -0.04 2.02 1.96 1uriA1 GLN 121 HG2 -1.52 -0.04 -0.16 -0.04 2.40 0.64 1uriA1 GLN 121 HG3 -0.69 -0.07 -0.28 -0.04 2.39 1.31 1uriA1 GLN 121 HE21 -1.52 -0.04 -0.09 -0.04 6.97 5.28 1uriA1 GLN 121 HE22 -0.94 0.07 -0.34 -0.04 7.69 6.43 1uriA1 LYS 122 H 0.10 0.35 0.27 -0.55 8.42 8.59 1uriA1 LYS 122 HA 0.25 0.23 0.88 -0.75 4.32 4.92 1uriA1 LYS 122 HB2 0.10 0.17 -0.43 -0.04 1.87 1.67 1uriA1 LYS 122 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 1uriA1 LYS 122 HG2 0.06 0.08 0.18 -0.04 1.46 1.74 1uriA1 LYS 122 HG3 0.05 -0.05 -0.03 -0.04 1.46 1.39 1uriA1 LYS 122 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 1uriA1 LYS 122 HD3 -0.07 0.02 -0.15 -0.04 1.68 1.44 1uriA1 LYS 122 HE2 -0.05 0.05 0.10 -0.04 2.99 3.05 1uriA1 LYS 122 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1uriA1 GLY 123 H -0.36 0.54 0.42 -0.55 8.43 8.48 1uriA1 GLY 123 HA2 -0.16 0.12 0.50 -0.51 4.01 3.96 1uriA1 GLY 123 HA3 -0.59 0.03 0.40 -0.51 4.01 3.33 1uriA1 THR 124 H -0.11 0.58 0.39 -0.55 8.28 8.59 1uriA1 THR 124 HA -0.07 0.33 1.12 -0.75 4.39 5.01 1uriA1 THR 124 HB 0.03 -0.06 0.14 -0.04 4.32 4.38 1uriA1 THR 124 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 1uriA1 LEU 125 H 0.17 0.60 0.28 -0.55 8.37 8.88 1uriA1 LEU 125 HA 0.22 0.27 0.92 -0.75 4.35 5.01 1uriA1 LEU 125 HB2 0.50 -0.01 -0.21 -0.04 1.64 1.88 1uriA1 LEU 125 HB3 0.28 -0.05 -0.06 -0.04 1.64 1.77 1uriA1 LEU 125 HG 0.07 0.07 -0.14 -0.04 1.64 1.60 1uriA1 LEU 125 HD13 0.24 -0.01 -0.23 -0.04 0.93 0.89 1uriA1 LEU 125 HD23 0.06 -0.01 -0.35 -0.04 0.89 0.55 1uriA1 LYS 126 H 0.09 0.55 0.31 -0.55 8.42 8.82 1uriA1 LYS 126 HA 0.17 0.26 0.84 -0.75 4.32 4.84 1uriA1 LYS 126 HB2 0.06 0.05 -0.05 -0.04 1.87 1.89 1uriA1 LYS 126 HB3 0.07 0.05 0.01 -0.04 1.79 1.88 1uriA1 LYS 126 HG2 0.07 -0.02 -0.14 -0.04 1.46 1.33 1uriA1 LYS 126 HG3 0.05 -0.04 -0.04 -0.04 1.46 1.40 1uriA1 LYS 126 HD2 0.04 0.03 -0.07 -0.04 1.69 1.65 1uriA1 LYS 126 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 1uriA1 LYS 126 HE2 0.03 0.06 -0.15 -0.04 2.99 2.89 1uriA1 LYS 126 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1uriA1 LEU 127 H 0.10 0.25 0.14 -0.55 8.37 8.31 1uriA1 LEU 127 HA -0.01 0.25 0.82 -0.75 4.35 4.65 1uriA1 LEU 127 HB2 0.04 0.02 -0.10 -0.04 1.64 1.55 1uriA1 LEU 127 HB3 0.07 -0.06 0.08 -0.04 1.64 1.69 1uriA1 LEU 127 HG 0.03 -0.08 -0.16 -0.04 1.64 1.38 1uriA1 LEU 127 HD13 -0.01 0.06 -0.18 -0.04 0.93 0.76 1uriA1 LEU 127 HD23 0.04 -0.00 -0.30 -0.04 0.89 0.59 1uriA1 SER 128 H 0.00 0.70 0.27 -0.55 8.46 8.89 1uriA1 SER 128 HA 0.02 0.09 0.52 -0.75 4.49 4.37 1uriA1 SER 128 HB2 0.02 0.08 -0.30 -0.04 3.95 3.71 1uriA1 SER 128 HB3 0.02 0.01 -0.10 -0.04 3.93 3.82 1uriA1 ASN 129 H 0.02 0.18 0.06 -0.55 8.53 8.24 1uriA1 ASN 129 HA 0.02 0.15 0.40 -0.75 4.76 4.58 1uriA1 ASN 129 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 1uriA1 ASN 129 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 1uriA1 ASN 129 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1uriA1 ASN 129 HD22 0.01 0.00 0.05 -0.04 7.74 7.77