============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 3 1.040 10.885 18.590 46.637 -99.200 -91.000 TRP6 3 1.020 11.086 19.039 48.953 -99.200 -91.000 PHE 5 1.000 14.705 28.327 42.027 -99.200 -91.000 TYR 11 0.840 27.528 23.375 41.803 -99.200 -91.000 TYR 21 0.840 19.676 34.697 46.901 -99.200 -91.000 TYR 24 0.840 15.694 39.743 48.973 -99.200 -91.000 TYR 27 0.840 6.101 39.116 42.469 -99.200 -91.000 PHE 45 1.000 7.237 40.539 37.736 -99.200 -91.000 HIS 47 0.900 11.733 30.668 39.517 -99.200 -91.000 TYR 51 0.840 8.787 27.711 38.347 -99.200 -91.000 TYR 64 0.840 14.874 21.153 36.789 -99.200 -91.000 TYR 66 0.840 20.139 20.095 38.730 -99.200 -91.000 PHE 96 1.000 17.735 33.985 43.137 -99.200 -91.000 TYR 103 0.840 19.963 38.802 50.143 -99.200 -91.000 TYR 107 0.840 13.617 45.279 50.269 -99.200 -91.000 TRP 108 1.040 16.559 36.145 54.996 -99.200 -91.000 TRP6 108 1.020 17.552 35.750 57.110 -99.200 -91.000 PHE 109 1.000 12.690 33.517 56.006 -99.200 -91.000 TYR 110 0.840 9.129 43.642 52.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u73A1 SER 1 HA 0.03 0.13 -0.15 -0.75 4.49 3.75 1u73A1 SER 1 HB2 0.17 0.03 -0.03 -0.04 3.95 4.07 1u73A1 SER 1 HB3 0.06 0.10 -0.66 -0.04 3.93 3.39 1u73A1 LEU 2 H 0.01 0.62 0.23 -0.55 8.37 8.69 1u73A1 LEU 2 HA 0.25 0.06 0.43 -0.75 4.35 4.33 1u73A1 LEU 2 HB2 -0.28 0.02 0.14 -0.04 1.64 1.49 1u73A1 LEU 2 HB3 -0.07 -0.02 0.07 -0.04 1.64 1.58 1u73A1 LEU 2 HG 0.10 0.09 0.19 -0.04 1.64 1.99 1u73A1 LEU 2 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1u73A1 LEU 2 HD23 0.29 0.00 0.02 -0.04 0.89 1.16 1u73A1 TRP 3 H 0.04 0.16 -0.31 -0.55 7.97 7.31 1u73A1 TRP 3 HA 0.08 0.08 0.42 -0.75 4.62 4.45 1u73A1 TRP 3 HB2 0.03 0.02 -0.00 -0.04 3.23 3.24 1u73A1 TRP 3 HB3 0.05 0.02 0.00 -0.04 3.23 3.25 1u73A1 TRP 3 HD1 0.02 0.05 0.02 -0.04 7.22 7.27 1u73A1 TRP 3 HE1 0.03 0.02 0.02 -0.04 10.20 10.23 1u73A1 TRP 3 HE3 0.06 -0.02 0.02 -0.04 7.59 7.61 1u73A1 TRP 3 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.44 1u73A1 TRP 3 HZ3 0.05 0.00 -0.01 -0.04 7.13 7.13 1u73A1 TRP 3 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 1u73A1 GLN 4 H 0.20 0.36 -0.31 -0.55 8.47 8.17 1u73A1 GLN 4 HA 0.24 0.03 0.49 -0.75 4.36 4.37 1u73A1 GLN 4 HB2 -0.14 0.33 0.10 -0.04 2.15 2.40 1u73A1 GLN 4 HB3 0.10 -0.06 -0.02 -0.04 2.02 1.99 1u73A1 GLN 4 HG2 0.14 -0.03 -0.02 -0.04 2.40 2.46 1u73A1 GLN 4 HG3 0.05 -0.08 -0.02 -0.04 2.39 2.30 1u73A1 GLN 4 HE21 -0.13 0.41 0.17 -0.04 6.97 7.38 1u73A1 GLN 4 HE22 0.03 -0.05 0.03 -0.04 7.69 7.67 1u73A1 PHE 5 H 0.31 0.49 -0.07 -0.55 8.34 8.51 1u73A1 PHE 5 HA 0.09 0.01 0.35 -0.75 4.62 4.32 1u73A1 PHE 5 HB2 0.20 0.08 0.05 -0.04 3.15 3.44 1u73A1 PHE 5 HB3 0.09 0.10 0.13 -0.04 3.06 3.34 1u73A1 PHE 5 HD2 0.04 -0.01 0.01 -0.04 7.28 7.28 1u73A1 PHE 5 HE2 -0.20 0.09 0.01 -0.04 7.38 7.24 1u73A1 PHE 5 HZ -0.44 -0.01 -0.06 -0.04 7.32 6.77 1u73A1 GLY 6 H 0.17 0.50 -0.36 -0.55 8.43 8.19 1u73A1 GLY 6 HA2 -0.08 0.02 0.37 -0.51 4.01 3.80 1u73A1 GLY 6 HA3 0.08 0.09 0.26 -0.51 4.01 3.93 1u73A1 LYS 7 H 0.17 0.38 -0.19 -0.55 8.42 8.23 1u73A1 LYS 7 HA 0.14 0.01 0.41 -0.75 4.32 4.12 1u73A1 LYS 7 HB2 0.24 0.11 0.18 -0.04 1.87 2.36 1u73A1 LYS 7 HB3 0.24 -0.03 -0.07 -0.04 1.79 1.89 1u73A1 LYS 7 HG2 0.14 -0.04 0.03 -0.04 1.46 1.55 1u73A1 LYS 7 HG3 0.18 0.10 0.06 -0.04 1.46 1.77 1u73A1 LYS 7 HD2 0.17 0.00 -0.02 -0.04 1.69 1.80 1u73A1 LYS 7 HD3 0.14 -0.02 -0.03 -0.04 1.68 1.74 1u73A1 LYS 7 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.99 1u73A1 LYS 7 HE3 0.08 0.00 -0.02 -0.04 2.99 3.02 1u73A1 MET 8 H 0.11 0.67 -0.22 -0.55 8.47 8.48 1u73A1 MET 8 HA 0.14 -0.00 0.33 -0.75 4.52 4.23 1u73A1 MET 8 HB2 -0.07 0.11 0.03 -0.04 2.15 2.18 1u73A1 MET 8 HB3 0.09 0.13 0.02 -0.04 2.03 2.23 1u73A1 MET 8 HG2 0.04 -0.02 -0.13 -0.04 2.63 2.49 1u73A1 MET 8 HG3 -0.08 -0.04 -0.06 -0.04 2.56 2.33 1u73A1 MET 8 HE3 -0.41 -0.01 -0.14 -0.04 2.10 1.49 1u73A1 ILE 9 H -0.05 0.50 -0.28 -0.55 8.25 7.88 1u73A1 ILE 9 HA -0.04 0.04 0.43 -0.75 4.18 3.85 1u73A1 ILE 9 HB -0.12 0.11 0.09 -0.04 1.89 1.92 1u73A1 ILE 9 HG12 -0.18 -0.05 -0.04 -0.04 1.49 1.18 1u73A1 ILE 9 HG13 -0.50 0.22 0.05 -0.04 1.21 0.95 1u73A1 ILE 9 HG23 -0.08 -0.02 -0.31 -0.04 0.93 0.47 1u73A1 ILE 9 HD13 -0.77 -0.03 -0.14 -0.04 0.88 -0.10 1u73A1 ASN 10 H 0.05 0.57 -0.14 -0.55 8.53 8.46 1u73A1 ASN 10 HA 0.04 0.19 0.28 -0.75 4.76 4.52 1u73A1 ASN 10 HB2 0.10 0.12 0.14 -0.04 2.88 3.21 1u73A1 ASN 10 HB3 0.09 -0.07 -0.10 -0.04 2.79 2.67 1u73A1 ASN 10 HD21 0.08 -0.03 0.03 -0.04 7.03 7.07 1u73A1 ASN 10 HD22 0.09 -0.01 -0.01 -0.04 7.74 7.77 1u73A1 TYR 11 H 0.20 0.43 -0.41 -0.55 8.29 7.96 1u73A1 TYR 11 HA 0.04 0.01 0.47 -0.75 4.56 4.33 1u73A1 TYR 11 HB2 0.09 -0.02 0.01 -0.04 3.06 3.11 1u73A1 TYR 11 HB3 0.08 0.10 0.04 -0.04 2.98 3.16 1u73A1 TYR 11 HD2 0.06 0.03 -0.16 -0.04 7.15 7.04 1u73A1 TYR 11 HE2 0.04 0.12 -0.17 -0.04 6.85 6.81 1u73A1 VAL 12 H 0.06 0.40 -0.11 -0.55 8.24 8.04 1u73A1 VAL 12 HA -0.20 0.23 0.72 -0.75 4.13 4.13 1u73A1 VAL 12 HB -0.00 0.00 0.14 -0.04 2.12 2.23 1u73A1 VAL 12 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1u73A1 VAL 12 HG23 0.09 0.05 0.01 -0.04 0.95 1.05 1u73A1 MET 13 H -0.04 0.77 0.10 -0.55 8.47 8.75 1u73A1 MET 13 HA -0.06 0.19 0.87 -0.75 4.52 4.77 1u73A1 MET 13 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 1u73A1 MET 13 HB3 -0.02 -0.07 0.09 -0.04 2.03 1.98 1u73A1 MET 13 HG2 -0.09 -0.01 -0.03 -0.04 2.63 2.45 1u73A1 MET 13 HG3 -0.40 -0.06 -0.04 -0.04 2.56 2.02 1u73A1 MET 13 HE3 -0.03 -0.00 -0.14 -0.04 2.10 1.89 1u73A1 GLY 15 H -0.04 0.26 -0.32 -0.55 8.43 7.79 1u73A1 GLY 15 HA2 -0.03 0.06 0.35 -0.51 4.01 3.89 1u73A1 GLY 15 HA3 -0.03 0.13 0.81 -0.51 4.01 4.41 1u73A1 GLU 16 H 0.01 0.16 0.17 -0.55 8.60 8.39 1u73A1 GLU 16 HA 0.04 0.08 0.39 -0.75 4.29 4.05 1u73A1 GLU 16 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 1u73A1 GLU 16 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 1u73A1 GLU 16 HG2 0.05 0.03 0.06 -0.04 2.34 2.44 1u73A1 GLU 16 HG3 0.04 0.02 0.04 -0.04 2.34 2.39 1u73A1 SER 17 H -0.00 0.15 -0.29 -0.55 8.46 7.76 1u73A1 SER 17 HA 0.03 0.12 0.60 -0.75 4.49 4.49 1u73A1 SER 17 HB2 -0.04 0.00 0.09 -0.04 3.95 3.97 1u73A1 SER 17 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 1u73A1 GLY 18 H 0.02 0.62 -0.51 -0.55 8.43 8.01 1u73A1 GLY 18 HA2 0.08 0.05 0.20 -0.51 4.01 3.83 1u73A1 GLY 18 HA3 0.05 0.18 0.06 -0.51 4.01 3.79 1u73A1 VAL 19 H 0.06 0.23 -0.19 -0.55 8.24 7.78 1u73A1 VAL 19 HA 0.03 0.06 0.32 -0.75 4.13 3.78 1u73A1 VAL 19 HB 0.08 0.02 0.07 -0.04 2.12 2.25 1u73A1 VAL 19 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 1u73A1 VAL 19 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 1u73A1 LEU 20 H 0.13 0.16 -0.25 -0.55 8.37 7.86 1u73A1 LEU 20 HA 0.29 0.05 0.35 -0.75 4.35 4.29 1u73A1 LEU 20 HB2 0.21 -0.04 0.07 -0.04 1.64 1.83 1u73A1 LEU 20 HB3 0.23 0.11 0.05 -0.04 1.64 1.98 1u73A1 LEU 20 HG 0.85 0.04 -0.15 -0.04 1.64 2.34 1u73A1 LEU 20 HD13 0.30 -0.00 0.02 -0.04 0.93 1.21 1u73A1 LEU 20 HD23 0.29 -0.00 -0.02 -0.04 0.89 1.11 1u73A1 GLN 21 H 0.09 0.32 -0.34 -0.55 8.47 8.00 1u73A1 GLN 21 HA 0.00 0.03 0.39 -0.75 4.36 4.02 1u73A1 GLN 21 HB2 -0.16 0.19 0.06 -0.04 2.15 2.20 1u73A1 GLN 21 HB3 -0.31 0.05 -0.02 -0.04 2.02 1.69 1u73A1 GLN 21 HG2 -0.98 -0.05 -0.03 -0.04 2.40 1.31 1u73A1 GLN 21 HG3 -0.64 -0.04 -0.01 -0.04 2.39 1.66 1u73A1 GLN 21 HE21 -0.24 0.01 -0.10 -0.04 6.97 6.60 1u73A1 GLN 21 HE22 -0.23 0.03 -0.19 -0.04 7.69 7.26 1u73A1 TYR 22 H 0.09 0.45 -0.18 -0.55 8.29 8.10 1u73A1 TYR 22 HA -0.10 0.18 0.95 -0.75 4.56 4.83 1u73A1 TYR 22 HB2 -0.34 0.08 -0.04 -0.04 3.06 2.73 1u73A1 TYR 22 HB3 -0.71 -0.06 -0.02 -0.04 2.98 2.14 1u73A1 TYR 22 HD2 -0.78 0.04 -0.05 -0.04 7.15 6.32 1u73A1 TYR 22 HE2 -0.31 -0.03 -0.06 -0.04 6.85 6.41 1u73A1 LEU 23 H 0.08 0.58 0.00 -0.55 8.37 8.48 1u73A1 LEU 23 HA 0.04 0.10 0.51 -0.75 4.35 4.24 1u73A1 LEU 23 HB2 0.04 0.17 0.09 -0.04 1.64 1.90 1u73A1 LEU 23 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 1u73A1 LEU 23 HG 0.00 0.00 -0.01 -0.04 1.64 1.59 1u73A1 LEU 23 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 1u73A1 LEU 23 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 1u73A1 SER 24 H -0.02 0.15 -0.67 -0.55 8.46 7.37 1u73A1 SER 24 HA -0.19 0.28 0.59 -0.75 4.49 4.41 1u73A1 SER 24 HB2 -0.73 0.05 -0.14 -0.04 3.95 3.09 1u73A1 SER 24 HB3 -1.79 0.01 0.15 -0.04 3.93 2.26 1u73A1 TYR 25 H 0.08 0.52 0.04 -0.55 8.29 8.38 1u73A1 TYR 25 HA 0.04 0.24 0.90 -0.75 4.56 4.99 1u73A1 TYR 25 HB2 0.01 0.19 -0.22 -0.04 3.06 3.00 1u73A1 TYR 25 HB3 -0.02 -0.05 -0.00 -0.04 2.98 2.88 1u73A1 TYR 25 HD2 -0.11 -0.00 -0.20 -0.04 7.15 6.79 1u73A1 TYR 25 HE2 -0.73 -0.12 -0.13 -0.04 6.85 5.83 1u73A1 GLY 26 H -0.39 0.69 0.31 -0.55 8.43 8.49 1u73A1 GLY 26 HA2 -0.36 0.10 0.39 -0.51 4.01 3.64 1u73A1 GLY 26 HA3 -0.15 -0.19 0.46 -0.51 4.01 3.62 1u73A1 CYS 27 H 0.05 -0.06 0.22 -0.55 8.50 8.16 1u73A1 CYS 27 HA -0.01 0.22 0.71 -0.75 4.58 4.74 1u73A1 CYS 27 HB2 0.16 -0.11 -0.08 -0.04 2.97 2.90 1u73A1 CYS 27 HB3 -0.16 0.32 0.07 -0.04 2.97 3.15 1u73A1 TYR 28 H 0.23 -0.09 0.05 -0.55 8.29 7.93 1u73A1 TYR 28 HA 0.09 0.24 0.95 -0.75 4.56 5.08 1u73A1 TYR 28 HB2 0.16 -0.01 -0.09 -0.04 3.06 3.08 1u73A1 TYR 28 HB3 0.16 0.06 -0.34 -0.04 2.98 2.82 1u73A1 TYR 28 HD2 0.10 -0.13 -0.20 -0.04 7.15 6.88 1u73A1 TYR 28 HE2 0.09 0.07 -0.51 -0.04 6.85 6.46 1u73A1 CYS 29 H 0.21 0.19 0.07 -0.55 8.50 8.42 1u73A1 CYS 29 HA 0.23 0.01 0.48 -0.75 4.58 4.54 1u73A1 CYS 29 HB2 0.22 0.00 0.26 -0.04 2.97 3.41 1u73A1 CYS 29 HB3 0.15 0.47 0.06 -0.04 2.97 3.61 1u73A1 GLY 30 H 0.16 0.32 0.19 -0.55 8.43 8.55 1u73A1 GLY 30 HA2 0.06 0.06 0.35 -0.51 4.01 3.98 1u73A1 GLY 30 HA3 0.03 0.10 0.56 -0.51 4.01 4.18 1u73A1 LEU 31 H 0.03 0.33 -0.03 -0.55 8.37 8.15 1u73A1 LEU 31 HA 0.06 0.05 0.65 -0.75 4.35 4.36 1u73A1 LEU 31 HB2 0.08 0.04 -0.33 -0.04 1.64 1.39 1u73A1 LEU 31 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 1u73A1 LEU 31 HG 0.13 -0.05 -0.01 -0.04 1.64 1.67 1u73A1 LEU 31 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.87 1u73A1 LEU 31 HD23 0.05 -0.01 0.09 -0.04 0.89 0.98 1u73A1 GLY 32 H 0.06 0.10 0.14 -0.55 8.43 8.18 1u73A1 GLY 32 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 1u73A1 GLY 32 HA3 0.02 0.07 0.53 -0.51 4.01 4.12 1u73A1 GLY 33 H 0.06 -0.03 0.06 -0.55 8.43 7.97 1u73A1 GLY 33 HA2 -0.23 0.17 0.63 -0.51 4.01 4.06 1u73A1 GLY 33 HA3 -0.62 0.08 0.41 -0.51 4.01 3.37 1u73A1 GLN 34 H -0.63 0.45 0.22 -0.55 8.47 7.95 1u73A1 GLN 34 HA 0.03 0.05 0.56 -0.75 4.36 4.24 1u73A1 GLN 34 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.17 1u73A1 GLN 34 HB3 -0.04 0.09 -0.18 -0.04 2.02 1.85 1u73A1 GLN 34 HG2 -0.11 -0.05 -0.12 -0.04 2.40 2.08 1u73A1 GLN 34 HG3 -0.08 0.15 -0.26 -0.04 2.39 2.16 1u73A1 GLN 34 HE21 -0.03 -0.05 -0.12 -0.04 6.97 6.73 1u73A1 GLN 34 HE22 -0.05 -0.01 -0.19 -0.04 7.69 7.40 1u73A1 GLY 35 H 0.10 0.03 0.17 -0.55 8.43 8.19 1u73A1 GLY 35 HA2 0.05 0.26 0.09 -0.51 4.01 3.91 1u73A1 GLY 35 HA3 0.04 0.20 0.75 -0.51 4.01 4.49 1u73A1 GLN 36 H 0.05 0.18 0.15 -0.55 8.47 8.31 1u73A1 GLN 36 HA -0.06 0.14 0.88 -0.75 4.36 4.56 1u73A1 GLN 36 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 1u73A1 GLN 36 HB3 -0.06 0.07 -0.01 -0.04 2.02 1.98 1u73A1 GLN 36 HG2 -0.00 0.03 -0.15 -0.04 2.40 2.23 1u73A1 GLN 36 HG3 -0.02 -0.02 -0.03 -0.04 2.39 2.28 1u73A1 GLN 36 HE21 -0.06 -0.05 -0.11 -0.04 6.97 6.71 1u73A1 GLN 36 HE22 -0.02 0.24 -0.20 -0.04 7.69 7.68 1u73A1 PRO 37 HA 0.07 -0.13 0.38 -0.51 4.44 4.25 1u73A1 PRO 37 HB2 -0.18 0.05 -0.03 -0.04 2.28 2.08 1u73A1 PRO 37 HB3 -0.10 -0.07 -0.19 -0.04 2.02 1.62 1u73A1 PRO 37 HG2 -0.85 0.06 0.02 -0.04 2.03 1.22 1u73A1 PRO 37 HG3 -0.76 0.04 -0.03 -0.04 2.03 1.24 1u73A1 PRO 37 HD2 -0.34 0.11 0.17 -0.04 3.68 3.58 1u73A1 PRO 37 HD3 -0.45 0.24 0.25 -0.04 3.65 3.64 1u73A1 THR 38 H -0.14 -0.11 0.22 -0.55 8.28 7.71 1u73A1 THR 38 HA -0.27 0.25 0.49 -0.75 4.39 4.10 1u73A1 THR 38 HB -1.68 0.07 0.05 -0.04 4.32 2.72 1u73A1 THR 38 HG23 -0.49 0.01 0.09 -0.04 1.22 0.79 1u73A1 ASP 39 H -0.15 -0.02 0.06 -0.55 8.40 7.74 1u73A1 ASP 39 HA -0.07 0.28 0.48 -0.75 4.63 4.57 1u73A1 ASP 39 HB2 0.03 -0.03 0.22 -0.04 2.71 2.88 1u73A1 ASP 39 HB3 -0.09 0.23 -0.07 -0.04 2.70 2.72 1u73A1 ALA 40 H 0.03 0.27 0.14 -0.55 8.40 8.29 1u73A1 ALA 40 HA 0.03 0.12 0.36 -0.75 4.34 4.10 1u73A1 ALA 40 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1u73A1 THR 41 H 0.09 0.16 -0.09 -0.55 8.28 7.89 1u73A1 THR 41 HA 0.19 0.17 0.35 -0.75 4.39 4.35 1u73A1 THR 41 HB -0.07 -0.10 0.02 -0.04 4.32 4.13 1u73A1 THR 41 HG23 -0.18 0.03 -0.15 -0.04 1.22 0.88 1u73A1 ASP 42 H 0.15 0.05 -0.31 -0.55 8.40 7.75 1u73A1 ASP 42 HA 0.25 0.11 0.42 -0.75 4.63 4.66 1u73A1 ASP 42 HB2 0.09 0.05 0.12 -0.04 2.71 2.93 1u73A1 ASP 42 HB3 0.01 0.06 0.12 -0.04 2.70 2.85 1u73A1 ARG 43 H 0.07 0.40 -0.31 -0.55 8.46 8.07 1u73A1 ARG 43 HA 0.07 0.01 0.43 -0.75 4.34 4.10 1u73A1 ARG 43 HB2 0.04 0.10 0.21 -0.04 1.90 2.21 1u73A1 ARG 43 HB3 0.06 0.00 -0.04 -0.04 1.80 1.78 1u73A1 ARG 43 HG2 -0.01 0.00 0.01 -0.04 1.67 1.63 1u73A1 ARG 43 HG3 -0.06 -0.04 -0.05 -0.04 1.67 1.48 1u73A1 ARG 43 HD2 0.01 0.00 -0.05 -0.04 3.22 3.13 1u73A1 ARG 43 HD3 -0.03 0.03 -0.08 -0.04 3.22 3.10 1u73A1 CYS 44 H 0.13 0.38 -0.35 -0.55 8.50 8.11 1u73A1 CYS 44 HA 0.02 0.04 0.40 -0.75 4.58 4.28 1u73A1 CYS 44 HB2 0.28 0.29 0.16 -0.04 2.97 3.65 1u73A1 CYS 44 HB3 -0.15 -0.01 0.01 -0.04 2.97 2.78 1u73A1 CYS 45 H 0.24 0.28 -0.25 -0.55 8.50 8.22 1u73A1 CYS 45 HA 0.17 0.08 0.48 -0.75 4.58 4.55 1u73A1 CYS 45 HB2 0.30 0.00 -0.02 -0.04 2.97 3.22 1u73A1 CYS 45 HB3 0.28 0.12 -0.49 -0.04 2.97 2.84 1u73A1 PHE 46 H 0.19 0.39 -0.26 -0.55 8.34 8.11 1u73A1 PHE 46 HA -0.32 0.04 0.42 -0.75 4.62 4.00 1u73A1 PHE 46 HB2 -0.47 -0.05 0.05 -0.04 3.15 2.65 1u73A1 PHE 46 HB3 -0.18 0.13 0.18 -0.04 3.06 3.16 1u73A1 PHE 46 HD2 -0.85 -0.01 -0.07 -0.04 7.28 6.31 1u73A1 PHE 46 HE2 -0.15 0.07 -0.09 -0.04 7.38 7.16 1u73A1 PHE 46 HZ -0.10 0.14 -0.64 -0.04 7.32 6.69 1u73A1 VAL 47 H 0.03 0.59 -0.13 -0.55 8.24 8.18 1u73A1 VAL 47 HA -0.30 0.02 0.39 -0.75 4.13 3.49 1u73A1 VAL 47 HB -0.03 0.14 0.13 -0.04 2.12 2.32 1u73A1 VAL 47 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.74 1u73A1 VAL 47 HG23 0.01 0.04 0.04 -0.04 0.95 1.00 1u73A1 HIS 48 H 0.02 0.39 -0.31 -0.55 8.41 7.97 1u73A1 HIS 48 HA -0.19 0.03 0.43 -0.75 4.63 4.14 1u73A1 HIS 48 HB2 -0.16 0.07 0.16 -0.04 3.26 3.29 1u73A1 HIS 48 HB3 -0.11 0.10 0.20 -0.04 3.20 3.34 1u73A1 HIS 48 HD2 -0.36 0.25 -0.16 -0.04 6.97 6.66 1u73A1 HIS 48 HE1 -0.95 0.01 -0.02 -0.04 7.75 6.74 1u73A1 ASP 49 H -0.05 0.63 -0.15 -0.55 8.40 8.28 1u73A1 ASP 49 HA -0.23 -0.03 0.46 -0.75 4.63 4.08 1u73A1 ASP 49 HB2 0.13 0.11 0.19 -0.04 2.71 3.10 1u73A1 ASP 49 HB3 -0.05 0.15 0.17 -0.04 2.70 2.92 1u73A1 CYS 50 H -0.34 0.58 -0.17 -0.55 8.50 8.03 1u73A1 CYS 50 HA -0.18 0.01 0.43 -0.75 4.58 4.09 1u73A1 CYS 50 HB2 -0.35 0.14 0.16 -0.04 2.97 2.87 1u73A1 CYS 50 HB3 -0.24 -0.08 0.04 -0.04 2.97 2.65 1u73A1 CYS 51 H -0.20 0.43 -0.38 -0.55 8.50 7.80 1u73A1 CYS 51 HA -0.09 0.01 0.47 -0.75 4.58 4.22 1u73A1 CYS 51 HB2 -0.13 0.13 0.17 -0.04 2.97 3.10 1u73A1 CYS 51 HB3 -0.18 0.15 0.23 -0.04 2.97 3.13 1u73A1 TYR 52 H -0.07 0.57 0.03 -0.55 8.29 8.26 1u73A1 TYR 52 HA -0.16 -0.03 0.45 -0.75 4.56 4.06 1u73A1 TYR 52 HB2 -0.18 0.16 0.23 -0.04 3.06 3.22 1u73A1 TYR 52 HB3 -0.11 -0.05 0.03 -0.04 2.98 2.81 1u73A1 TYR 52 HD2 -0.24 -0.04 -0.00 -0.04 7.15 6.82 1u73A1 TYR 52 HE2 -0.20 -0.03 -0.08 -0.04 6.85 6.49 1u73A1 GLY 53 H -0.01 0.34 -0.49 -0.55 8.43 7.72 1u73A1 GLY 53 HA2 0.00 0.02 0.43 -0.51 4.01 3.95 1u73A1 GLY 53 HA3 -0.02 0.02 0.30 -0.51 4.01 3.80 1u73A1 LYS 57 H -0.04 0.45 -0.42 -0.55 8.42 7.86 1u73A1 LYS 57 HA -0.03 0.05 0.58 -0.75 4.32 4.16 1u73A1 LYS 57 HB2 -0.05 0.15 0.11 -0.04 1.87 2.04 1u73A1 LYS 57 HB3 -0.04 -0.12 0.11 -0.04 1.79 1.70 1u73A1 LYS 57 HG2 -0.06 0.29 0.13 -0.04 1.46 1.78 1u73A1 LYS 57 HG3 -0.06 -0.09 0.06 -0.04 1.46 1.33 1u73A1 LYS 57 HD2 -0.04 -0.07 0.03 -0.04 1.69 1.57 1u73A1 LYS 57 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1u73A1 LYS 57 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.92 1u73A1 LYS 57 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1u73A1 VAL 58 H -0.05 0.38 -0.30 -0.55 8.24 7.72 1u73A1 VAL 58 HA -0.05 -0.06 0.65 -0.75 4.13 3.90 1u73A1 VAL 58 HB -0.13 0.19 0.26 -0.04 2.12 2.40 1u73A1 VAL 58 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.69 1u73A1 VAL 58 HG23 -0.12 0.02 -0.03 -0.04 0.95 0.77 1u73A1 THR 59 H -0.03 -0.00 0.26 -0.55 8.28 7.95 1u73A1 THR 59 HA -0.03 0.32 1.05 -0.75 4.39 4.97 1u73A1 THR 59 HB -0.02 -0.03 0.10 -0.04 4.32 4.33 1u73A1 THR 59 HG23 -0.02 0.04 -0.24 -0.04 1.22 0.96 1u73A1 GLY 60 H -0.03 0.01 0.17 -0.55 8.43 8.03 1u73A1 GLY 60 HA2 -0.01 0.21 0.70 -0.51 4.01 4.40 1u73A1 GLY 60 HA3 -0.02 -0.05 0.37 -0.51 4.01 3.81 1u73A1 CYS 61 H -0.03 0.29 -0.29 -0.55 8.50 7.91 1u73A1 CYS 61 HA -0.02 0.12 0.41 -0.75 4.58 4.33 1u73A1 CYS 61 HB2 -0.02 -0.04 -0.01 -0.04 2.97 2.86 1u73A1 CYS 61 HB3 -0.01 0.12 -0.14 -0.04 2.97 2.90 1u73A1 ASP 67 H -0.02 0.13 0.07 -0.55 8.40 8.03 1u73A1 ASP 67 HA -0.06 0.34 0.82 -0.75 4.63 4.97 1u73A1 ASP 67 HB2 -0.01 0.09 0.06 -0.04 2.71 2.81 1u73A1 ASP 67 HB3 -0.01 -0.09 0.22 -0.04 2.70 2.77 1u73A1 PRO 68 HA -0.26 0.10 0.39 -0.51 4.44 4.16 1u73A1 PRO 68 HB2 -1.95 0.03 0.07 -0.04 2.28 0.39 1u73A1 PRO 68 HB3 -0.59 0.02 0.13 -0.04 2.02 1.54 1u73A1 PRO 68 HG2 -0.31 -0.04 0.09 -0.04 2.03 1.73 1u73A1 PRO 68 HG3 -0.29 0.28 0.20 -0.04 2.03 2.17 1u73A1 PRO 68 HD2 -0.11 0.07 0.32 -0.04 3.68 3.92 1u73A1 PRO 68 HD3 -0.16 0.31 0.20 -0.04 3.65 3.96 1u73A1 LYS 69 H -0.10 0.05 -0.33 -0.55 8.42 7.48 1u73A1 LYS 69 HA 0.06 0.15 0.61 -0.75 4.32 4.38 1u73A1 LYS 69 HB2 0.06 0.05 0.06 -0.04 1.87 2.00 1u73A1 LYS 69 HB3 0.01 -0.04 0.07 -0.04 1.79 1.79 1u73A1 LYS 69 HG2 0.01 -0.02 -0.21 -0.04 1.46 1.20 1u73A1 LYS 69 HG3 0.04 -0.00 0.05 -0.04 1.46 1.51 1u73A1 LYS 69 HD2 0.05 0.03 -0.01 -0.04 1.69 1.71 1u73A1 LYS 69 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1u73A1 LYS 69 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1u73A1 LYS 69 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1u73A1 ILE 70 H -0.01 0.05 -0.04 -0.55 8.25 7.71 1u73A1 ILE 70 HA 0.08 0.18 1.10 -0.75 4.18 4.78 1u73A1 ILE 70 HB 0.09 0.01 0.09 -0.04 1.89 2.05 1u73A1 ILE 70 HG12 0.02 -0.10 0.05 -0.04 1.49 1.42 1u73A1 ILE 70 HG13 0.03 0.03 -0.08 -0.04 1.21 1.15 1u73A1 ILE 70 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.82 1u73A1 ILE 70 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 1u73A1 ASP 71 H -0.01 0.49 0.13 -0.55 8.40 8.48 1u73A1 ASP 71 HA 0.02 0.03 0.66 -0.75 4.63 4.59 1u73A1 ASP 71 HB2 -0.01 0.21 0.08 -0.04 2.71 2.95 1u73A1 ASP 71 HB3 0.02 0.04 -0.06 -0.04 2.70 2.65 1u73A1 SER 72 H 0.01 0.07 0.20 -0.55 8.46 8.20 1u73A1 SER 72 HA -0.17 0.26 0.72 -0.75 4.49 4.55 1u73A1 SER 72 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 1u73A1 SER 72 HB3 -0.05 0.07 0.06 -0.04 3.93 3.96 1u73A1 TYR 73 H -0.58 0.19 0.15 -0.55 8.29 7.50 1u73A1 TYR 73 HA 0.05 0.11 0.82 -0.75 4.56 4.79 1u73A1 TYR 73 HB2 0.06 -0.05 0.07 -0.04 3.06 3.10 1u73A1 TYR 73 HB3 0.03 0.04 -0.02 -0.04 2.98 2.98 1u73A1 TYR 73 HD2 0.13 -0.00 -0.35 -0.04 7.15 6.89 1u73A1 TYR 73 HE2 -0.08 0.03 -0.17 -0.04 6.85 6.58 1u73A1 THR 74 H 0.27 0.20 0.07 -0.55 8.28 8.27 1u73A1 THR 74 HA 0.14 0.23 0.91 -0.75 4.39 4.92 1u73A1 THR 74 HB 0.10 -0.02 -0.37 -0.04 4.32 3.99 1u73A1 THR 74 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1u73A1 TYR 75 H 0.00 0.33 0.21 -0.55 8.29 8.28 1u73A1 TYR 75 HA 0.06 0.15 0.74 -0.75 4.56 4.75 1u73A1 TYR 75 HB2 0.08 0.06 -0.01 -0.04 3.06 3.15 1u73A1 TYR 75 HB3 0.20 -0.01 -0.36 -0.04 2.98 2.77 1u73A1 TYR 75 HD2 0.22 0.06 -0.26 -0.04 7.15 7.12 1u73A1 TYR 75 HE2 0.05 -0.01 -0.15 -0.04 6.85 6.70 1u73A1 SER 76 H 0.20 0.65 0.38 -0.55 8.46 9.13 1u73A1 SER 76 HA -0.14 0.18 0.93 -0.75 4.49 4.71 1u73A1 SER 76 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.91 1u73A1 SER 76 HB3 -0.02 0.05 0.05 -0.04 3.93 3.97 1u73A1 LYS 77 H -0.10 0.22 0.19 -0.55 8.42 8.18 1u73A1 LYS 77 HA -0.06 0.31 0.95 -0.75 4.32 4.77 1u73A1 LYS 77 HB2 -0.40 -0.04 0.09 -0.04 1.87 1.48 1u73A1 LYS 77 HB3 -1.48 0.03 -0.02 -0.04 1.79 0.28 1u73A1 LYS 77 HG2 -0.55 0.07 -0.11 -0.04 1.46 0.83 1u73A1 LYS 77 HG3 -0.08 -0.08 -0.36 -0.04 1.46 0.90 1u73A1 LYS 77 HD2 -0.11 0.01 -0.10 -0.04 1.69 1.45 1u73A1 LYS 77 HD3 -0.22 -0.03 -0.04 -0.04 1.68 1.35 1u73A1 LYS 77 HE2 -0.61 -0.02 -0.04 -0.04 2.99 2.28 1u73A1 LYS 77 HE3 -0.60 0.04 -0.06 -0.04 2.99 2.33 1u73A1 LYS 78 H 0.21 0.67 0.08 -0.55 8.42 8.82 1u73A1 LYS 78 HA 0.10 0.00 0.51 -0.75 4.32 4.18 1u73A1 LYS 78 HB2 0.03 0.11 -0.35 -0.04 1.87 1.62 1u73A1 LYS 78 HB3 0.06 -0.00 -0.11 -0.04 1.79 1.70 1u73A1 LYS 78 HG2 0.05 0.00 -0.15 -0.04 1.46 1.33 1u73A1 LYS 78 HG3 0.04 0.00 0.07 -0.04 1.46 1.53 1u73A1 LYS 78 HD2 0.03 -0.00 -0.10 -0.04 1.69 1.58 1u73A1 LYS 78 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.61 1u73A1 LYS 78 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1u73A1 LYS 78 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.83 1u73A1 ASN 79 H 0.13 0.15 0.12 -0.55 8.53 8.39 1u73A1 ASN 79 HA 0.07 0.04 0.36 -0.75 4.76 4.47 1u73A1 ASN 79 HB2 0.06 0.15 -0.06 -0.04 2.88 2.99 1u73A1 ASN 79 HB3 0.03 0.03 0.21 -0.04 2.79 3.03 1u73A1 ASN 79 HD21 0.03 0.00 -0.02 -0.04 7.03 6.99 1u73A1 ASN 79 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1u73A1 GLY 80 H 0.16 0.03 -0.15 -0.55 8.43 7.93 1u73A1 GLY 80 HA2 -0.41 0.08 0.33 -0.51 4.01 3.49 1u73A1 GLY 80 HA3 -0.09 0.12 0.48 -0.51 4.01 4.01 1u73A1 ASP 81 H 0.14 0.33 -0.64 -0.55 8.40 7.68 1u73A1 ASP 81 HA 0.09 0.18 0.80 -0.75 4.63 4.95 1u73A1 ASP 81 HB2 0.08 0.10 0.02 -0.04 2.71 2.87 1u73A1 ASP 81 HB3 0.07 -0.01 0.07 -0.04 2.70 2.79 1u73A1 VAL 82 H 0.09 0.21 0.19 -0.55 8.24 8.18 1u73A1 VAL 82 HA 0.17 0.29 1.05 -0.75 4.13 4.89 1u73A1 VAL 82 HB 0.07 -0.03 0.07 -0.04 2.12 2.19 1u73A1 VAL 82 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 1u73A1 VAL 82 HG23 0.21 0.01 -0.15 -0.04 0.95 0.97 1u73A1 VAL 83 H 0.15 0.59 0.27 -0.55 8.24 8.70 1u73A1 VAL 83 HA 0.05 0.20 0.99 -0.75 4.13 4.61 1u73A1 VAL 83 HB 0.06 -0.10 -0.01 -0.04 2.12 2.03 1u73A1 VAL 83 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 1u73A1 VAL 83 HG23 0.05 0.02 -0.30 -0.04 0.95 0.68 1u73A1 CYS 84 H 0.02 0.17 0.13 -0.55 8.50 8.27 1u73A1 CYS 84 HA 0.09 0.11 0.81 -0.75 4.58 4.83 1u73A1 CYS 84 HB2 -0.03 -0.01 0.12 -0.04 2.97 3.01 1u73A1 CYS 84 HB3 -0.04 0.09 0.08 -0.04 2.97 3.05 1u73A1 GLY 85 H 0.10 0.67 0.16 -0.55 8.43 8.81 1u73A1 GLY 85 HA2 0.03 0.24 0.81 -0.51 4.01 4.58 1u73A1 GLY 85 HA3 0.04 -0.08 0.23 -0.51 4.01 3.69 1u73A1 GLY 86 H 0.03 0.09 0.09 -0.55 8.43 8.10 1u73A1 GLY 86 HA2 0.03 0.03 0.35 -0.51 4.01 3.90 1u73A1 GLY 86 HA3 0.05 0.04 0.57 -0.51 4.01 4.16 1u73A1 ASP 87 H 0.02 0.03 0.17 -0.55 8.40 8.08 1u73A1 ASP 87 HA 0.01 0.27 0.74 -0.75 4.63 4.90 1u73A1 ASP 87 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 1u73A1 ASP 87 HB3 0.01 0.05 -0.12 -0.04 2.70 2.60 1u73A1 ASP 88 H 0.02 0.03 0.11 -0.55 8.40 8.02 1u73A1 ASP 88 HA 0.01 0.26 0.79 -0.75 4.63 4.94 1u73A1 ASP 88 HB2 0.02 0.08 0.12 -0.04 2.71 2.89 1u73A1 ASP 88 HB3 0.03 -0.04 0.21 -0.04 2.70 2.86 1u73A1 PRO 90 HA -0.01 0.12 0.34 -0.51 4.44 4.38 1u73A1 PRO 90 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.31 1u73A1 PRO 90 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 1u73A1 PRO 90 HG2 -0.00 0.06 0.11 -0.04 2.03 2.16 1u73A1 PRO 90 HG3 -0.00 0.10 0.07 -0.04 2.03 2.15 1u73A1 PRO 90 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 1u73A1 PRO 90 HD3 0.00 0.48 0.40 -0.04 3.65 4.49 1u73A1 CYS 91 H -0.01 0.15 -0.12 -0.55 8.50 7.98 1u73A1 CYS 91 HA -0.02 0.13 0.40 -0.75 4.58 4.33 1u73A1 CYS 91 HB2 -0.01 0.05 0.05 -0.04 2.97 3.02 1u73A1 CYS 91 HB3 -0.01 0.02 -0.07 -0.04 2.97 2.87 1u73A1 LYS 92 H 0.01 0.09 -0.20 -0.55 8.42 7.77 1u73A1 LYS 92 HA 0.05 0.10 0.39 -0.75 4.32 4.11 1u73A1 LYS 92 HB2 0.06 0.00 0.11 -0.04 1.87 2.01 1u73A1 LYS 92 HB3 0.14 0.03 0.05 -0.04 1.79 1.96 1u73A1 LYS 92 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.36 1u73A1 LYS 92 HG3 0.03 -0.07 0.04 -0.04 1.46 1.42 1u73A1 LYS 92 HD2 0.05 -0.09 0.09 -0.04 1.69 1.70 1u73A1 LYS 92 HD3 0.08 0.44 0.06 -0.04 1.68 2.21 1u73A1 LYS 92 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.89 1u73A1 LYS 92 HE3 0.02 -0.05 0.03 -0.04 2.99 2.96 1u73A1 LYS 93 H 0.00 0.53 -0.23 -0.55 8.42 8.16 1u73A1 LYS 93 HA -0.04 0.04 0.42 -0.75 4.32 3.99 1u73A1 LYS 93 HB2 -0.02 0.13 0.02 -0.04 1.87 1.96 1u73A1 LYS 93 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 1u73A1 LYS 93 HG2 0.01 0.20 -0.10 -0.04 1.46 1.53 1u73A1 LYS 93 HG3 0.01 0.22 -0.06 -0.04 1.46 1.58 1u73A1 LYS 93 HD2 0.01 -0.16 -0.53 -0.04 1.69 0.97 1u73A1 LYS 93 HD3 -0.00 -0.05 -0.34 -0.04 1.68 1.24 1u73A1 LYS 93 HE2 -0.01 -0.03 -0.13 -0.04 2.99 2.78 1u73A1 LYS 93 HE3 0.00 0.11 -0.22 -0.04 2.99 2.83 1u73A1 GLN 94 H -0.04 0.30 -0.42 -0.55 8.47 7.76 1u73A1 GLN 94 HA -0.07 0.04 0.45 -0.75 4.36 4.03 1u73A1 GLN 94 HB2 -0.04 0.02 0.09 -0.04 2.15 2.18 1u73A1 GLN 94 HB3 -0.05 0.16 0.17 -0.04 2.02 2.25 1u73A1 GLN 94 HG2 -0.07 0.01 -0.25 -0.04 2.40 2.05 1u73A1 GLN 94 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.28 1u73A1 GLN 94 HE21 -0.04 0.10 -0.08 -0.04 6.97 6.91 1u73A1 GLN 94 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 1u73A1 ILE 95 H -0.07 0.31 -0.21 -0.55 8.25 7.73 1u73A1 ILE 95 HA -0.16 0.06 0.44 -0.75 4.18 3.77 1u73A1 ILE 95 HB 0.10 0.08 0.12 -0.04 1.89 2.15 1u73A1 ILE 95 HG12 -0.19 -0.03 -0.04 -0.04 1.49 1.19 1u73A1 ILE 95 HG13 -0.06 0.16 0.02 -0.04 1.21 1.29 1u73A1 ILE 95 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 1u73A1 ILE 95 HD13 -0.02 -0.02 -0.28 -0.04 0.88 0.52 1u73A1 CYS 96 H -0.32 0.53 -0.08 -0.55 8.50 8.08 1u73A1 CYS 96 HA -1.19 0.02 0.30 -0.75 4.58 2.95 1u73A1 CYS 96 HB2 -1.03 -0.01 0.09 -0.04 2.97 1.98 1u73A1 CYS 96 HB3 -0.34 0.15 0.13 -0.04 2.97 2.87 1u73A1 GLU 97 H -0.18 0.44 -0.39 -0.55 8.60 7.93 1u73A1 GLU 97 HA -0.11 -0.02 0.43 -0.75 4.29 3.84 1u73A1 GLU 97 HB2 -0.09 0.19 0.15 -0.04 2.09 2.30 1u73A1 GLU 97 HB3 -0.08 0.09 0.03 -0.04 1.99 2.00 1u73A1 GLU 97 HG2 -0.05 0.01 0.00 -0.04 2.34 2.26 1u73A1 GLU 97 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1u73A1 CYS 98 H -0.10 0.47 -0.24 -0.55 8.50 8.09 1u73A1 CYS 98 HA -0.06 0.00 0.42 -0.75 4.58 4.18 1u73A1 CYS 98 HB2 0.02 0.22 0.21 -0.04 2.97 3.38 1u73A1 CYS 98 HB3 -0.12 -0.05 0.03 -0.04 2.97 2.79 1u73A1 ASP 99 H -0.07 0.46 -0.17 -0.55 8.40 8.07 1u73A1 ASP 99 HA -0.17 0.03 0.45 -0.75 4.63 4.20 1u73A1 ASP 99 HB2 -0.04 0.10 0.07 -0.04 2.71 2.80 1u73A1 ASP 99 HB3 0.25 -0.06 -0.03 -0.04 2.70 2.82 1u73A1 ARG 100 H -0.09 0.62 -0.08 -0.55 8.46 8.37 1u73A1 ARG 100 HA -0.01 0.00 0.37 -0.75 4.34 3.94 1u73A1 ARG 100 HB2 -0.08 0.06 0.07 -0.04 1.90 1.90 1u73A1 ARG 100 HB3 -0.06 0.06 0.12 -0.04 1.80 1.87 1u73A1 ARG 100 HG2 -0.02 -0.05 -0.06 -0.04 1.67 1.49 1u73A1 ARG 100 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.58 1u73A1 ARG 100 HD2 0.00 0.20 0.05 -0.04 3.22 3.43 1u73A1 ARG 100 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1u73A1 VAL 101 H -0.05 0.61 -0.13 -0.55 8.24 8.12 1u73A1 VAL 101 HA -0.06 0.01 0.45 -0.75 4.13 3.77 1u73A1 VAL 101 HB -0.06 0.13 0.13 -0.04 2.12 2.28 1u73A1 VAL 101 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 1u73A1 VAL 101 HG23 -0.05 0.04 0.06 -0.04 0.95 0.97 1u73A1 ALA 102 H -0.07 0.46 -0.21 -0.55 8.40 8.03 1u73A1 ALA 102 HA -0.31 -0.00 0.39 -0.75 4.34 3.66 1u73A1 ALA 102 HB3 -0.21 0.04 0.09 -0.04 1.41 1.30 1u73A1 THR 103 H -0.10 0.50 -0.27 -0.55 8.28 7.86 1u73A1 THR 103 HA -0.27 0.01 0.42 -0.75 4.39 3.79 1u73A1 THR 103 HB -0.02 0.13 0.14 -0.04 4.32 4.52 1u73A1 THR 103 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 1u73A1 THR 104 H -0.10 0.51 -0.06 -0.55 8.28 8.08 1u73A1 THR 104 HA -0.04 0.07 0.49 -0.75 4.39 4.15 1u73A1 THR 104 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 1u73A1 THR 104 HG23 -0.02 0.06 0.09 -0.04 1.22 1.31 1u73A1 CYS 105 H -0.18 0.53 -0.26 -0.55 8.50 8.04 1u73A1 CYS 105 HA -0.04 -0.00 0.42 -0.75 4.58 4.20 1u73A1 CYS 105 HB2 -0.12 0.11 0.11 -0.04 2.97 3.03 1u73A1 CYS 105 HB3 -0.27 0.17 0.15 -0.04 2.97 2.98 1u73A1 PHE 106 H -0.29 0.52 -0.19 -0.55 8.34 7.83 1u73A1 PHE 106 HA -0.06 -0.06 0.35 -0.75 4.62 4.09 1u73A1 PHE 106 HB2 -0.38 0.22 0.11 -0.04 3.15 3.06 1u73A1 PHE 106 HB3 -0.80 -0.06 -0.03 -0.04 3.06 2.13 1u73A1 PHE 106 HD2 -0.28 -0.06 -0.01 -0.04 7.28 6.89 1u73A1 PHE 106 HE2 -0.14 -0.04 -0.08 -0.04 7.38 7.08 1u73A1 PHE 106 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.23 1u73A1 ARG 107 H 0.00 0.34 -0.39 -0.55 8.46 7.87 1u73A1 ARG 107 HA 0.01 0.03 0.45 -0.75 4.34 4.07 1u73A1 ARG 107 HB2 -0.02 0.04 0.11 -0.04 1.90 1.99 1u73A1 ARG 107 HB3 -0.02 0.19 0.24 -0.04 1.80 2.17 1u73A1 ARG 107 HG2 -0.01 -0.03 -0.18 -0.04 1.67 1.41 1u73A1 ARG 107 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.62 1u73A1 ARG 107 HD2 -0.03 0.09 0.03 -0.04 3.22 3.26 1u73A1 ARG 107 HD3 -0.02 -0.04 0.03 -0.04 3.22 3.15 1u73A1 ASP 108 H 0.01 0.57 -0.03 -0.55 8.40 8.40 1u73A1 ASP 108 HA 0.01 0.05 0.47 -0.75 4.63 4.40 1u73A1 ASP 108 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1u73A1 ASP 108 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 1u73A1 ASN 109 H 0.07 0.44 -0.43 -0.55 8.53 8.06 1u73A1 ASN 109 HA 0.06 0.16 0.89 -0.75 4.76 5.11 1u73A1 ASN 109 HB2 0.12 0.17 -0.00 -0.04 2.88 3.12 1u73A1 ASN 109 HB3 0.09 -0.22 0.08 -0.04 2.79 2.70 1u73A1 ASN 109 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.89 1u73A1 ASN 109 HD22 0.05 0.39 -0.02 -0.04 7.74 8.12 1u73A1 LYS 110 H 0.06 0.42 -0.30 -0.55 8.42 8.04 1u73A1 LYS 110 HA 0.13 0.02 0.39 -0.75 4.32 4.10 1u73A1 LYS 110 HB2 0.04 0.17 0.21 -0.04 1.87 2.25 1u73A1 LYS 110 HB3 0.02 -0.01 0.09 -0.04 1.79 1.86 1u73A1 LYS 110 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1u73A1 LYS 110 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.26 1u73A1 LYS 110 HD2 -0.01 -0.08 0.11 -0.04 1.69 1.67 1u73A1 LYS 110 HD3 0.04 0.07 0.04 -0.04 1.68 1.78 1u73A1 LYS 110 HE2 -0.08 0.03 0.01 -0.04 2.99 2.91 1u73A1 LYS 110 HE3 -0.17 -0.04 0.01 -0.04 2.99 2.75 1u73A1 ASP 111 H 0.05 0.15 -0.32 -0.55 8.40 7.73 1u73A1 ASP 111 HA 0.03 0.09 0.37 -0.75 4.63 4.38 1u73A1 ASP 111 HB2 0.02 0.01 0.08 -0.04 2.71 2.79 1u73A1 ASP 111 HB3 0.03 0.01 -0.00 -0.04 2.70 2.70 1u73A1 THR 112 H 0.09 0.42 -0.33 -0.55 8.28 7.91 1u73A1 THR 112 HA 0.07 0.27 0.98 -0.75 4.39 4.96 1u73A1 THR 112 HB 0.07 -0.06 0.18 -0.04 4.32 4.47 1u73A1 THR 112 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 1u73A1 TYR 113 H 0.19 0.46 -0.11 -0.55 8.29 8.27 1u73A1 TYR 113 HA 0.07 -0.13 0.43 -0.75 4.56 4.18 1u73A1 TYR 113 HB2 -0.05 0.04 0.14 -0.04 3.06 3.14 1u73A1 TYR 113 HB3 -0.05 0.10 0.16 -0.04 2.98 3.15 1u73A1 TYR 113 HD2 -0.28 -0.04 -0.27 -0.04 7.15 6.52 1u73A1 TYR 113 HE2 -0.84 0.03 -0.13 -0.04 6.85 5.87 1u73A1 ASP 114 H 0.07 0.08 0.20 -0.55 8.40 8.21 1u73A1 ASP 114 HA 0.09 0.23 0.98 -0.75 4.63 5.18 1u73A1 ASP 114 HB2 0.09 0.20 0.01 -0.04 2.71 2.97 1u73A1 ASP 114 HB3 0.01 -0.10 0.19 -0.04 2.70 2.76 1u73A1 ILE 115 H 0.09 0.28 0.12 -0.55 8.25 8.19 1u73A1 ILE 115 HA 0.18 0.09 0.33 -0.75 4.18 4.03 1u73A1 ILE 115 HB 0.06 0.04 0.12 -0.04 1.89 2.07 1u73A1 ILE 115 HG12 0.34 0.05 0.06 -0.04 1.49 1.89 1u73A1 ILE 115 HG13 0.21 -0.00 0.13 -0.04 1.21 1.50 1u73A1 ILE 115 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 1u73A1 ILE 115 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 1u73A1 LYS 116 H -0.14 -0.01 -0.64 -0.55 8.42 7.08 1u73A1 LYS 116 HA -0.09 0.11 0.41 -0.75 4.32 3.99 1u73A1 LYS 116 HB2 -0.23 0.00 0.07 -0.04 1.87 1.68 1u73A1 LYS 116 HB3 -0.54 -0.06 0.03 -0.04 1.79 1.18 1u73A1 LYS 116 HG2 -1.02 0.02 -0.30 -0.04 1.46 0.12 1u73A1 LYS 116 HG3 -0.27 0.03 0.03 -0.04 1.46 1.21 1u73A1 LYS 116 HD2 -0.25 -0.01 0.01 -0.04 1.69 1.40 1u73A1 LYS 116 HD3 -0.71 -0.03 -0.02 -0.04 1.68 0.89 1u73A1 LYS 116 HE2 -0.29 0.00 -0.03 -0.04 2.99 2.63 1u73A1 LYS 116 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.85 1u73A1 TYR 117 H -0.37 0.55 -0.13 -0.55 8.29 7.80 1u73A1 TYR 117 HA -0.43 0.23 0.75 -0.75 4.56 4.35 1u73A1 TYR 117 HB2 -1.41 0.08 0.12 -0.04 3.06 1.80 1u73A1 TYR 117 HB3 -1.04 -0.25 0.25 -0.04 2.98 1.90 1u73A1 TYR 117 HD2 -0.90 0.03 0.03 -0.04 7.15 6.27 1u73A1 TYR 117 HE2 -0.24 0.05 -0.01 -0.04 6.85 6.60 1u73A1 TRP 118 H 0.17 0.43 -0.41 -0.55 7.97 7.60 1u73A1 TRP 118 HA 0.09 0.10 0.67 -0.75 4.62 4.73 1u73A1 TRP 118 HB2 0.17 -0.15 0.14 -0.04 3.23 3.35 1u73A1 TRP 118 HB3 0.13 0.13 0.17 -0.04 3.23 3.62 1u73A1 TRP 118 HD1 0.26 0.12 0.15 -0.04 7.22 7.71 1u73A1 TRP 118 HE1 0.38 0.42 0.00 -0.04 10.20 10.96 1u73A1 TRP 118 HE3 0.08 0.03 0.00 -0.04 7.59 7.66 1u73A1 TRP 118 HZ2 0.09 -0.04 -0.10 -0.04 7.44 7.34 1u73A1 TRP 118 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.03 1u73A1 TRP 118 HH2 -0.03 -0.04 -0.03 -0.04 7.19 7.04 1u73A1 PHE 119 H -0.05 0.71 0.26 -0.55 8.34 8.71 1u73A1 PHE 119 HA -0.10 -0.05 0.25 -0.75 4.62 3.96 1u73A1 PHE 119 HB2 -0.55 0.11 -0.17 -0.04 3.15 2.50 1u73A1 PHE 119 HB3 -0.27 -0.05 0.18 -0.04 3.06 2.88 1u73A1 PHE 119 HD2 -1.12 -0.04 -0.03 -0.04 7.28 6.04 1u73A1 PHE 119 HE2 -0.07 0.07 0.02 -0.04 7.38 7.36 1u73A1 PHE 119 HZ -0.05 -0.05 -0.00 -0.04 7.32 7.18 1u73A1 TYR 120 H 0.12 0.10 -0.32 -0.55 8.29 7.63 1u73A1 TYR 120 HA -0.00 0.19 0.23 -0.75 4.56 4.22 1u73A1 TYR 120 HB2 -0.05 0.02 0.05 -0.04 3.06 3.04 1u73A1 TYR 120 HB3 -0.04 0.08 -0.07 -0.04 2.98 2.90 1u73A1 TYR 120 HD2 -0.01 0.11 -0.09 -0.04 7.15 7.12 1u73A1 TYR 120 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 1u73A1 GLY 121 H -0.00 0.03 -0.28 -0.55 8.43 7.63 1u73A1 GLY 121 HA2 -0.07 -0.06 0.33 -0.51 4.01 3.71 1u73A1 GLY 121 HA3 -0.15 0.21 0.69 -0.51 4.01 4.25 1u73A1 ALA 122 H -0.07 0.15 0.08 -0.55 8.40 8.02 1u73A1 ALA 122 HA -0.06 0.12 0.26 -0.75 4.34 3.90 1u73A1 ALA 122 HB3 -0.05 0.03 0.05 -0.04 1.41 1.39 1u73A1 LYS 123 H -0.09 0.08 -0.24 -0.55 8.42 7.61 1u73A1 LYS 123 HA -0.06 0.04 0.34 -0.75 4.32 3.90 1u73A1 LYS 123 HB2 -0.07 0.05 -0.03 -0.04 1.87 1.78 1u73A1 LYS 123 HB3 -0.06 -0.01 0.08 -0.04 1.79 1.76 1u73A1 LYS 123 HG2 -0.13 -0.12 -0.09 -0.04 1.46 1.09 1u73A1 LYS 123 HG3 -0.16 0.07 -0.02 -0.04 1.46 1.31 1u73A1 LYS 123 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.57 1u73A1 LYS 123 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 1u73A1 LYS 123 HE2 -0.10 -0.03 0.01 -0.04 2.99 2.84 1u73A1 LYS 123 HE3 -0.13 0.08 0.02 -0.04 2.99 2.92 1u73A1 ASN 125 H -0.21 0.34 -0.24 -0.55 8.53 7.87 1u73A1 ASN 125 HA -0.06 0.07 0.43 -0.75 4.76 4.45 1u73A1 ASN 125 HB2 -0.45 0.11 -0.02 -0.04 2.88 2.47 1u73A1 ASN 125 HB3 -0.00 -0.03 0.10 -0.04 2.79 2.81 1u73A1 ASN 125 HD21 -0.10 -0.01 -0.03 -0.04 7.03 6.85 1u73A1 ASN 125 HD22 -0.07 0.02 -0.04 -0.04 7.74 7.61 1u73A1 CYS 126 H -0.05 0.63 -0.41 -0.55 8.50 8.12 1u73A1 CYS 126 HA 0.03 0.11 0.84 -0.75 4.58 4.81 1u73A1 CYS 126 HB2 -0.05 0.06 0.04 -0.04 2.97 2.98 1u73A1 CYS 126 HB3 -0.05 0.27 0.20 -0.04 2.97 3.35 1u73A1 GLN 127 H -0.02 0.37 -0.22 -0.55 8.47 8.04 1u73A1 GLN 127 HA -0.01 0.08 0.45 -0.75 4.36 4.12 1u73A1 GLN 127 HB2 -0.02 0.11 0.21 -0.04 2.15 2.41 1u73A1 GLN 127 HB3 -0.01 -0.06 0.16 -0.04 2.02 2.06 1u73A1 GLN 127 HG2 -0.02 -0.03 -0.05 -0.04 2.40 2.26 1u73A1 GLN 127 HG3 -0.03 0.09 -0.04 -0.04 2.39 2.36 1u73A1 GLN 127 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 1u73A1 GLN 127 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.59 1u73A1 GLU 128 H 0.01 0.63 0.00 -0.55 8.60 8.69 1u73A1 GLU 128 HA 0.01 0.12 0.68 -0.75 4.29 4.34 1u73A1 GLU 128 HB2 0.01 -0.07 0.09 -0.04 2.09 2.08 1u73A1 GLU 128 HB3 0.01 0.05 -0.19 -0.04 1.99 1.81 1u73A1 GLU 128 HG2 0.02 0.06 -0.25 -0.04 2.34 2.12 1u73A1 GLU 128 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 1u73A1 LYS 129 H 0.01 0.09 0.10 -0.55 8.42 8.07 1u73A1 LYS 129 HA 0.03 -0.01 0.40 -0.75 4.32 3.98 1u73A1 LYS 129 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 1u73A1 LYS 129 HB3 0.01 0.01 0.02 -0.04 1.79 1.80 1u73A1 LYS 129 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 1u73A1 LYS 129 HG3 0.03 0.17 -0.03 -0.04 1.46 1.58 1u73A1 LYS 129 HD2 0.02 -0.03 0.07 -0.04 1.69 1.72 1u73A1 LYS 129 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 1u73A1 LYS 129 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1u73A1 LYS 129 HE3 0.03 0.04 0.02 -0.04 2.99 3.04 1u73A1 SER 130 H 0.06 0.05 0.22 -0.55 8.46 8.24 1u73A1 SER 130 HA 0.11 0.19 0.60 -0.75 4.49 4.63 1u73A1 SER 130 HB2 0.13 -0.02 0.07 -0.04 3.95 4.09 1u73A1 SER 130 HB3 0.28 0.13 0.08 -0.04 3.93 4.38 1u73A1 GLU 131 H -0.02 0.37 0.17 -0.55 8.60 8.57 1u73A1 GLU 131 HA -0.02 0.07 0.45 -0.75 4.29 4.04 1u73A1 GLU 131 HB2 -0.23 -0.03 0.11 -0.04 2.09 1.90 1u73A1 GLU 131 HB3 -0.61 -0.04 0.15 -0.04 1.99 1.45 1u73A1 GLU 131 HG2 -0.03 0.08 -0.40 -0.04 2.34 1.94 1u73A1 GLU 131 HG3 -0.07 0.04 0.01 -0.04 2.34 2.27 1u73A1 PRO 132 HA 0.12 -0.00 0.48 -0.51 4.44 4.53 1u73A1 PRO 132 HB2 0.05 0.04 0.05 -0.04 2.28 2.37 1u73A1 PRO 132 HB3 0.05 -0.00 0.07 -0.04 2.02 2.09 1u73A1 PRO 132 HG2 0.03 -0.02 0.07 -0.04 2.03 2.08 1u73A1 PRO 132 HG3 0.04 0.07 0.05 -0.04 2.03 2.16 1u73A1 PRO 132 HD2 0.02 0.04 0.20 -0.04 3.68 3.91 1u73A1 PRO 132 HD3 0.02 0.19 0.26 -0.04 3.65 4.08 1u73A1 CYS 133 H 0.07 0.06 0.06 -0.55 8.50 8.15 1u73A1 CYS 133 HA 0.02 0.12 0.21 -0.75 4.58 4.18 1u73A1 CYS 133 HB2 -0.05 -0.00 0.09 -0.04 2.97 2.97 1u73A1 CYS 133 HB3 -0.14 0.02 0.06 -0.04 2.97 2.87