============================================================================= 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. TYR 13 0.840 10.175 -1.283 6.009 -99.200 -91.000 PHE 16 1.000 0.660 -2.472 13.003 -99.200 -91.000 TRP 29 1.040 2.915 5.342 3.945 -99.200 -91.000 TRP6 29 1.020 0.700 4.820 3.323 -99.200 -91.000 TYR 31 0.840 9.706 10.865 3.497 -99.200 -91.000 HIS 42 0.900 1.992 16.918 -6.309 -99.200 -91.000 PHE 44 1.000 3.130 8.813 1.371 -99.200 -91.000 TYR 45 0.840 -0.705 7.063 -7.282 -99.200 -91.000 TYR 47 0.840 0.741 0.636 -7.759 -99.200 -91.000 TYR 48 0.840 -6.228 -2.639 -4.044 -99.200 -91.000 TYR 59 0.840 0.395 -6.325 -7.987 -99.200 -91.000 TYR 69 0.840 4.208 9.616 6.811 -99.200 -91.000 TRP 70 1.040 -4.078 6.387 8.680 -99.200 -91.000 TRP6 70 1.020 -6.172 5.358 8.330 -99.200 -91.000 HIS 71 0.900 -5.938 3.920 1.362 -99.200 -91.000 HIS 75 0.900 -14.591 -1.215 -1.955 -99.200 -91.000 TYR 82 0.840 -5.467 -9.415 -0.223 -99.200 -91.000 PHE 89 1.000 1.182 10.654 -6.404 -99.200 -91.000 PHE 97 1.000 6.461 -0.204 -8.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4yA3 GLY 1 HA2 0.00 -0.15 0.22 -0.51 4.01 3.57 1x4yA3 GLY 1 HA3 0.00 0.01 0.15 -0.51 4.01 3.66 1x4yA3 SER 2 H 0.00 0.01 0.06 -0.55 8.46 7.99 1x4yA3 SER 2 HA 0.00 0.05 0.32 -0.75 4.49 4.10 1x4yA3 SER 2 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1x4yA3 SER 2 HB3 0.00 -0.19 0.12 -0.04 3.93 3.82 1x4yA3 SER 3 H 0.00 0.01 0.14 -0.55 8.46 8.07 1x4yA3 SER 3 HA 0.00 0.24 0.68 -0.75 4.49 4.65 1x4yA3 SER 3 HB2 0.00 -0.10 0.11 -0.04 3.95 3.93 1x4yA3 SER 3 HB3 0.00 0.04 -0.01 -0.04 3.93 3.93 1x4yA3 GLY 4 H 0.00 -0.06 -0.02 -0.55 8.43 7.80 1x4yA3 GLY 4 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 1x4yA3 GLY 4 HA3 0.00 0.19 0.62 -0.51 4.01 4.31 1x4yA3 SER 5 H 0.00 0.06 0.09 -0.55 8.46 8.07 1x4yA3 SER 5 HA 0.00 0.04 0.47 -0.75 4.49 4.25 1x4yA3 SER 5 HB2 0.00 0.12 -0.03 -0.04 3.95 4.00 1x4yA3 SER 5 HB3 0.00 -0.07 0.10 -0.04 3.93 3.93 1x4yA3 SER 6 H 0.00 0.14 0.20 -0.55 8.46 8.25 1x4yA3 SER 6 HA -0.00 0.13 0.88 -0.75 4.49 4.74 1x4yA3 SER 6 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 1x4yA3 SER 6 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 1x4yA3 GLY 7 H -0.01 0.10 0.04 -0.55 8.43 8.02 1x4yA3 GLY 7 HA2 -0.03 -0.08 0.25 -0.51 4.01 3.65 1x4yA3 GLY 7 HA3 -0.01 0.29 0.64 -0.51 4.01 4.43 1x4yA3 PRO 8 HA 0.03 -0.08 0.43 -0.51 4.44 4.31 1x4yA3 PRO 8 HB2 0.05 -0.04 -0.12 -0.04 2.28 2.13 1x4yA3 PRO 8 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1x4yA3 PRO 8 HG2 0.00 0.11 -0.15 -0.04 2.03 1.95 1x4yA3 PRO 8 HG3 -0.05 0.03 -0.15 -0.04 2.03 1.82 1x4yA3 PRO 8 HD2 -0.03 0.34 0.09 -0.04 3.68 4.05 1x4yA3 PRO 8 HD3 -0.04 0.06 0.04 -0.04 3.65 3.66 1x4yA3 VAL 9 H 0.02 -0.05 0.24 -0.55 8.24 7.89 1x4yA3 VAL 9 HA 0.02 0.18 0.97 -0.75 4.13 4.54 1x4yA3 VAL 9 HB 0.01 0.01 0.00 -0.04 2.12 2.11 1x4yA3 VAL 9 HG13 0.01 0.09 -0.21 -0.04 0.97 0.82 1x4yA3 VAL 9 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 1x4yA3 ALA 10 H 0.00 -0.00 0.23 -0.55 8.40 8.09 1x4yA3 ALA 10 HA -0.01 0.06 0.41 -0.75 4.34 4.05 1x4yA3 ALA 10 HB3 -0.05 0.05 0.10 -0.04 1.41 1.46 1x4yA3 GLY 11 H 0.03 -0.17 -0.48 -0.55 8.43 7.26 1x4yA3 GLY 11 HA2 0.06 -0.10 0.33 -0.51 4.01 3.79 1x4yA3 GLY 11 HA3 0.03 0.22 0.33 -0.51 4.01 4.07 1x4yA3 PRO 12 HA 0.14 0.16 0.49 -0.51 4.44 4.72 1x4yA3 PRO 12 HB2 -0.14 -0.02 -0.09 -0.04 2.28 1.99 1x4yA3 PRO 12 HB3 -0.14 0.06 0.03 -0.04 2.02 1.94 1x4yA3 PRO 12 HG2 -0.19 0.05 -0.10 -0.04 2.03 1.75 1x4yA3 PRO 12 HG3 -0.31 0.04 -0.06 -0.04 2.03 1.66 1x4yA3 PRO 12 HD2 -0.01 0.13 0.29 -0.04 3.68 4.05 1x4yA3 PRO 12 HD3 0.11 0.05 0.20 -0.04 3.65 3.97 1x4yA3 TYR 13 H 0.23 0.37 0.24 -0.55 8.29 8.58 1x4yA3 TYR 13 HA 0.07 0.12 0.97 -0.75 4.56 4.96 1x4yA3 TYR 13 HB2 0.05 0.12 -0.03 -0.04 3.06 3.15 1x4yA3 TYR 13 HB3 0.08 -0.05 0.07 -0.04 2.98 3.03 1x4yA3 TYR 13 HD2 0.07 -0.08 -0.00 -0.04 7.15 7.09 1x4yA3 TYR 13 HE2 0.06 -0.05 -0.02 -0.04 6.85 6.79 1x4yA3 ILE 14 H -0.05 0.14 0.12 -0.55 8.25 7.91 1x4yA3 ILE 14 HA -0.01 0.18 0.67 -0.75 4.18 4.27 1x4yA3 ILE 14 HB -0.06 -0.02 0.06 -0.04 1.89 1.84 1x4yA3 ILE 14 HG12 0.17 0.04 -0.15 -0.04 1.49 1.51 1x4yA3 ILE 14 HG13 0.08 -0.09 -0.05 -0.04 1.21 1.10 1x4yA3 ILE 14 HG23 0.05 0.02 -0.10 -0.04 0.93 0.85 1x4yA3 ILE 14 HD13 0.09 0.02 -0.09 -0.04 0.88 0.86 1x4yA3 THR 15 H -0.07 0.50 0.40 -0.55 8.28 8.55 1x4yA3 THR 15 HA -0.21 0.20 0.87 -0.75 4.39 4.49 1x4yA3 THR 15 HB 0.06 -0.01 0.13 -0.04 4.32 4.45 1x4yA3 THR 15 HG23 -0.15 -0.01 -0.26 -0.04 1.22 0.75 1x4yA3 PHE 16 H 0.06 0.21 0.15 -0.55 8.34 8.20 1x4yA3 PHE 16 HA -0.02 0.12 0.64 -0.75 4.62 4.61 1x4yA3 PHE 16 HB2 -0.04 0.06 -0.27 -0.04 3.15 2.87 1x4yA3 PHE 16 HB3 -0.03 -0.13 0.10 -0.04 3.06 2.95 1x4yA3 PHE 16 HD2 -0.03 0.04 -0.09 -0.04 7.28 7.16 1x4yA3 PHE 16 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 1x4yA3 PHE 16 HZ -0.04 -0.00 -0.05 -0.04 7.32 7.19 1x4yA3 THR 17 H -0.42 0.24 0.06 -0.55 8.28 7.61 1x4yA3 THR 17 HA 0.05 0.20 0.93 -0.75 4.39 4.82 1x4yA3 THR 17 HB -0.02 0.01 -0.13 -0.04 4.32 4.13 1x4yA3 THR 17 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.07 1x4yA3 ASP 18 H 0.05 0.71 0.27 -0.55 8.40 8.89 1x4yA3 ASP 18 HA -0.07 0.18 0.81 -0.75 4.63 4.79 1x4yA3 ASP 18 HB2 0.13 0.01 -0.03 -0.04 2.71 2.77 1x4yA3 ASP 18 HB3 0.03 0.03 -0.07 -0.04 2.70 2.65 1x4yA3 ALA 19 H -0.02 0.21 0.10 -0.55 8.40 8.15 1x4yA3 ALA 19 HA 0.02 0.05 0.97 -0.75 4.34 4.63 1x4yA3 ALA 19 HB3 -0.01 0.07 0.05 -0.04 1.41 1.48 1x4yA3 VAL 20 H 0.03 0.09 0.07 -0.55 8.24 7.88 1x4yA3 VAL 20 HA 0.01 0.09 0.37 -0.75 4.13 3.85 1x4yA3 VAL 20 HB 0.02 -0.04 -0.19 -0.04 2.12 1.87 1x4yA3 VAL 20 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1x4yA3 VAL 20 HG23 0.04 -0.02 -0.11 -0.04 0.95 0.82 1x4yA3 ASN 21 H 0.02 0.55 -0.07 -0.55 8.53 8.48 1x4yA3 ASN 21 HA 0.01 0.20 0.46 -0.75 4.76 4.69 1x4yA3 ASN 21 HB2 0.02 -0.04 -0.18 -0.04 2.88 2.64 1x4yA3 ASN 21 HB3 0.02 -0.18 0.11 -0.04 2.79 2.70 1x4yA3 ASN 21 HD21 0.02 -0.06 -0.10 -0.04 7.03 6.85 1x4yA3 ASN 21 HD22 0.01 0.04 -0.03 -0.04 7.74 7.72 1x4yA3 GLU 22 H 0.02 0.24 0.11 -0.55 8.60 8.42 1x4yA3 GLU 22 HA 0.02 0.03 0.52 -0.75 4.29 4.10 1x4yA3 GLU 22 HB2 0.03 -0.00 -0.04 -0.04 2.09 2.04 1x4yA3 GLU 22 HB3 0.02 0.11 -0.15 -0.04 1.99 1.93 1x4yA3 GLU 22 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 1x4yA3 GLU 22 HG3 0.03 0.07 -0.04 -0.04 2.34 2.35 1x4yA3 THR 23 H 0.04 0.02 -0.27 -0.55 8.28 7.52 1x4yA3 THR 23 HA 0.07 0.28 0.57 -0.75 4.39 4.56 1x4yA3 THR 23 HB 0.06 -0.21 0.23 -0.04 4.32 4.36 1x4yA3 THR 23 HG23 0.05 0.04 -0.16 -0.04 1.22 1.12 1x4yA3 THR 24 H 0.04 0.25 -0.42 -0.55 8.28 7.59 1x4yA3 THR 24 HA -0.01 0.48 0.89 -0.75 4.39 5.00 1x4yA3 THR 24 HB 0.02 -0.15 -0.15 -0.04 4.32 4.00 1x4yA3 THR 24 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 1x4yA3 ILE 25 H 0.00 0.62 0.22 -0.55 8.25 8.55 1x4yA3 ILE 25 HA 0.05 -0.13 1.04 -0.75 4.18 4.39 1x4yA3 ILE 25 HB 0.09 -0.03 -0.02 -0.04 1.89 1.90 1x4yA3 ILE 25 HG12 0.03 -0.02 -0.10 -0.04 1.49 1.36 1x4yA3 ILE 25 HG13 0.10 -0.04 -0.62 -0.04 1.21 0.60 1x4yA3 ILE 25 HG23 0.09 0.07 -0.19 -0.04 0.93 0.86 1x4yA3 ILE 25 HD13 0.11 -0.00 -0.16 -0.04 0.88 0.79 1x4yA3 MET 26 H 0.08 0.64 0.36 -0.55 8.47 9.00 1x4yA3 MET 26 HA 0.17 0.24 1.09 -0.75 4.52 5.27 1x4yA3 MET 26 HB2 0.10 -0.01 -0.04 -0.04 2.15 2.15 1x4yA3 MET 26 HB3 0.07 -0.02 0.06 -0.04 2.03 2.10 1x4yA3 MET 26 HG2 0.12 -0.05 -0.24 -0.04 2.63 2.41 1x4yA3 MET 26 HG3 0.13 0.05 -0.28 -0.04 2.56 2.43 1x4yA3 MET 26 HE3 -0.75 0.00 -0.14 -0.04 2.10 1.17 1x4yA3 LEU 27 H 0.24 0.52 0.32 -0.55 8.37 8.89 1x4yA3 LEU 27 HA 0.20 0.25 1.08 -0.75 4.35 5.13 1x4yA3 LEU 27 HB2 0.19 0.06 0.10 -0.04 1.64 1.96 1x4yA3 LEU 27 HB3 0.19 -0.05 -0.10 -0.04 1.64 1.64 1x4yA3 LEU 27 HG 0.47 -0.04 -0.26 -0.04 1.64 1.78 1x4yA3 LEU 27 HD13 0.28 0.00 -0.16 -0.04 0.93 1.00 1x4yA3 LEU 27 HD23 0.36 0.00 0.07 -0.04 0.89 1.28 1x4yA3 LYS 28 H 0.19 0.56 0.34 -0.55 8.42 8.95 1x4yA3 LYS 28 HA -0.26 0.26 1.14 -0.75 4.32 4.70 1x4yA3 LYS 28 HB2 0.02 -0.08 0.07 -0.04 1.87 1.83 1x4yA3 LYS 28 HB3 -0.14 0.11 0.03 -0.04 1.79 1.75 1x4yA3 LYS 28 HG2 -0.13 0.02 -0.11 -0.04 1.46 1.20 1x4yA3 LYS 28 HG3 0.01 -0.11 -0.39 -0.04 1.46 0.93 1x4yA3 LYS 28 HD2 -0.49 -0.03 -0.09 -0.04 1.69 1.04 1x4yA3 LYS 28 HD3 -0.37 0.03 -0.08 -0.04 1.68 1.22 1x4yA3 LYS 28 HE2 -0.39 -0.01 -0.12 -0.04 2.99 2.43 1x4yA3 LYS 28 HE3 -0.34 -0.01 -0.15 -0.04 2.99 2.45 1x4yA3 TRP 29 H -0.77 0.63 0.31 -0.55 7.97 7.60 1x4yA3 TRP 29 HA -0.07 0.13 0.98 -0.75 4.62 4.91 1x4yA3 TRP 29 HB2 -0.14 -0.05 -0.13 -0.04 3.23 2.87 1x4yA3 TRP 29 HB3 -0.10 -0.03 -0.26 -0.04 3.23 2.80 1x4yA3 TRP 29 HD1 -0.70 0.00 -0.33 -0.04 7.22 6.15 1x4yA3 TRP 29 HE1 -2.17 0.14 -0.01 -0.04 10.20 8.12 1x4yA3 TRP 29 HE3 -0.02 -0.06 -0.29 -0.04 7.59 7.17 1x4yA3 TRP 29 HZ2 -0.19 0.24 -0.29 -0.04 7.44 7.17 1x4yA3 TRP 29 HZ3 0.08 -0.00 -0.19 -0.04 7.13 6.97 1x4yA3 TRP 29 HH2 -0.05 0.02 -0.43 -0.04 7.19 6.69 1x4yA3 MET 30 H 0.21 0.62 0.32 -0.55 8.47 9.07 1x4yA3 MET 30 HA 0.31 0.20 0.89 -0.75 4.52 5.16 1x4yA3 MET 30 HB2 0.22 -0.01 0.11 -0.04 2.15 2.43 1x4yA3 MET 30 HB3 0.17 0.01 0.04 -0.04 2.03 2.21 1x4yA3 MET 30 HG2 0.35 0.12 0.09 -0.04 2.63 3.15 1x4yA3 MET 30 HG3 0.25 -0.04 -0.38 -0.04 2.56 2.34 1x4yA3 MET 30 HE3 0.14 0.01 -0.09 -0.04 2.10 2.11 1x4yA3 TYR 31 H 0.43 0.22 0.17 -0.55 8.29 8.55 1x4yA3 TYR 31 HA 0.18 0.16 0.89 -0.75 4.56 5.03 1x4yA3 TYR 31 HB2 0.25 0.08 -0.14 -0.04 3.06 3.21 1x4yA3 TYR 31 HB3 0.44 0.00 0.05 -0.04 2.98 3.43 1x4yA3 TYR 31 HD2 0.20 0.02 -0.15 -0.04 7.15 7.17 1x4yA3 TYR 31 HE2 0.10 -0.03 -0.11 -0.04 6.85 6.78 1x4yA3 ILE 32 H -0.43 0.23 -0.02 -0.55 8.25 7.48 1x4yA3 ILE 32 HA -0.04 0.25 0.97 -0.75 4.18 4.62 1x4yA3 ILE 32 HB -0.12 0.04 0.14 -0.04 1.89 1.91 1x4yA3 ILE 32 HG12 0.00 0.03 -0.06 -0.04 1.49 1.43 1x4yA3 ILE 32 HG13 0.04 0.07 -0.35 -0.04 1.21 0.93 1x4yA3 ILE 32 HG23 -0.03 -0.05 0.01 -0.04 0.93 0.82 1x4yA3 ILE 32 HD13 0.04 0.01 -0.15 -0.04 0.88 0.74 1x4yA3 PRO 33 HA -0.02 0.04 0.34 -0.51 4.44 4.29 1x4yA3 PRO 33 HB2 0.12 0.07 0.01 -0.04 2.28 2.43 1x4yA3 PRO 33 HB3 0.34 0.03 0.04 -0.04 2.02 2.39 1x4yA3 PRO 33 HG2 0.08 0.04 -0.00 -0.04 2.03 2.11 1x4yA3 PRO 33 HG3 0.18 0.07 0.02 -0.04 2.03 2.27 1x4yA3 PRO 33 HD2 0.06 0.12 0.24 -0.04 3.68 4.05 1x4yA3 PRO 33 HD3 0.24 0.22 -0.13 -0.04 3.65 3.93 1x4yA3 ALA 34 H -0.03 0.02 -0.54 -0.55 8.40 7.31 1x4yA3 ALA 34 HA 0.01 0.11 0.41 -0.75 4.34 4.11 1x4yA3 ALA 34 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 1x4yA3 SER 35 H -0.04 0.10 -0.08 -0.55 8.46 7.89 1x4yA3 SER 35 HA -0.01 0.20 0.64 -0.75 4.49 4.56 1x4yA3 SER 35 HB2 -0.04 -0.02 0.14 -0.04 3.95 4.00 1x4yA3 SER 35 HB3 -0.02 -0.01 0.25 -0.04 3.93 4.10 1x4yA3 ASN 36 H -0.01 0.46 -0.90 -0.55 8.53 7.52 1x4yA3 ASN 36 HA -0.01 0.08 0.92 -0.75 4.76 5.00 1x4yA3 ASN 36 HB2 -0.11 0.13 -0.05 -0.04 2.88 2.81 1x4yA3 ASN 36 HB3 0.03 0.17 0.05 -0.04 2.79 3.00 1x4yA3 ASN 36 HD21 0.04 -0.01 0.10 -0.04 7.03 7.12 1x4yA3 ASN 36 HD22 0.14 0.09 0.01 -0.04 7.74 7.93 1x4yA3 ASN 37 H 0.04 0.09 0.09 -0.55 8.53 8.19 1x4yA3 ASN 37 HA 0.02 0.24 0.61 -0.75 4.76 4.88 1x4yA3 ASN 37 HB2 0.02 -0.07 0.03 -0.04 2.88 2.82 1x4yA3 ASN 37 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 1x4yA3 ASN 37 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1x4yA3 ASN 37 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1x4yA3 ASN 38 H 0.05 0.15 -0.78 -0.55 8.53 7.41 1x4yA3 ASN 38 HA 0.08 0.00 0.21 -0.75 4.76 4.30 1x4yA3 ASN 38 HB2 0.03 0.10 -0.13 -0.04 2.88 2.83 1x4yA3 ASN 38 HB3 0.04 -0.03 0.15 -0.04 2.79 2.90 1x4yA3 ASN 38 HD21 0.02 -0.03 -0.23 -0.04 7.03 6.76 1x4yA3 ASN 38 HD22 0.02 0.05 0.00 -0.04 7.74 7.78 1x4yA3 THR 39 H 0.06 -0.11 -0.55 -0.55 8.28 7.13 1x4yA3 THR 39 HA 0.01 0.25 0.88 -0.75 4.39 4.77 1x4yA3 THR 39 HB 0.01 0.10 -0.09 -0.04 4.32 4.29 1x4yA3 THR 39 HG23 -0.00 -0.03 -0.22 -0.04 1.22 0.93 1x4yA3 PRO 40 HA -0.04 0.04 0.43 -0.51 4.44 4.36 1x4yA3 PRO 40 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.22 1x4yA3 PRO 40 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 1x4yA3 PRO 40 HG2 -0.02 -0.04 0.10 -0.04 2.03 2.03 1x4yA3 PRO 40 HG3 -0.01 0.06 0.08 -0.04 2.03 2.13 1x4yA3 PRO 40 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 1x4yA3 PRO 40 HD3 -0.00 0.24 0.21 -0.04 3.65 4.05 1x4yA3 ILE 41 H -0.13 0.14 0.19 -0.55 8.25 7.91 1x4yA3 ILE 41 HA -0.25 0.14 0.90 -0.75 4.18 4.21 1x4yA3 ILE 41 HB -0.41 0.03 0.09 -0.04 1.89 1.55 1x4yA3 ILE 41 HG12 -0.11 0.02 -0.10 -0.04 1.49 1.26 1x4yA3 ILE 41 HG13 -0.19 -0.02 0.08 -0.04 1.21 1.04 1x4yA3 ILE 41 HG23 -0.61 -0.02 0.24 -0.04 0.93 0.50 1x4yA3 ILE 41 HD13 -0.19 -0.00 0.00 -0.04 0.88 0.65 1x4yA3 HIS 42 H -0.47 0.37 0.42 -0.55 8.41 8.18 1x4yA3 HIS 42 HA -0.29 0.12 0.67 -0.75 4.63 4.37 1x4yA3 HIS 42 HB2 -0.84 -0.01 0.08 -0.04 3.26 2.45 1x4yA3 HIS 42 HB3 -0.45 0.03 -0.05 -0.04 3.20 2.68 1x4yA3 HIS 42 HD2 -0.17 0.09 -0.19 -0.04 6.97 6.66 1x4yA3 HIS 42 HE1 -0.03 0.07 0.03 -0.04 7.75 7.77 1x4yA3 GLY 43 H -0.94 0.19 0.13 -0.55 8.43 7.27 1x4yA3 GLY 43 HA2 -0.35 0.05 0.29 -0.51 4.01 3.48 1x4yA3 GLY 43 HA3 -0.28 -0.02 0.34 -0.51 4.01 3.54 1x4yA3 PHE 44 H -0.04 0.35 0.28 -0.55 8.34 8.38 1x4yA3 PHE 44 HA -0.16 0.02 0.88 -0.75 4.62 4.61 1x4yA3 PHE 44 HB2 -0.05 0.04 -0.04 -0.04 3.15 3.06 1x4yA3 PHE 44 HB3 -0.76 0.02 -0.11 -0.04 3.06 2.17 1x4yA3 PHE 44 HD2 -0.07 0.09 -0.03 -0.04 7.28 7.23 1x4yA3 PHE 44 HE2 -0.07 0.03 -0.03 -0.04 7.38 7.27 1x4yA3 PHE 44 HZ -0.23 -0.09 -0.05 -0.04 7.32 6.91 1x4yA3 TYR 45 H 0.13 0.57 0.38 -0.55 8.29 8.82 1x4yA3 TYR 45 HA -0.11 0.16 0.67 -0.75 4.56 4.53 1x4yA3 TYR 45 HB2 -0.01 0.20 0.10 -0.04 3.06 3.30 1x4yA3 TYR 45 HB3 -0.02 -0.02 -0.11 -0.04 2.98 2.80 1x4yA3 TYR 45 HD2 -0.33 0.01 -0.29 -0.04 7.15 6.50 1x4yA3 TYR 45 HE2 -0.77 -0.00 -0.12 -0.04 6.85 5.92 1x4yA3 ILE 46 H 0.03 0.14 0.15 -0.55 8.25 8.02 1x4yA3 ILE 46 HA 0.11 0.08 1.05 -0.75 4.18 4.67 1x4yA3 ILE 46 HB 0.10 -0.04 0.12 -0.04 1.89 2.02 1x4yA3 ILE 46 HG12 -0.07 -0.01 -0.14 -0.04 1.49 1.22 1x4yA3 ILE 46 HG13 -0.17 -0.06 -0.94 -0.04 1.21 -0.00 1x4yA3 ILE 46 HG23 0.25 0.02 -0.10 -0.04 0.93 1.07 1x4yA3 ILE 46 HD13 0.06 0.01 -0.18 -0.04 0.88 0.72 1x4yA3 TYR 47 H 0.32 0.41 0.12 -0.55 8.29 8.59 1x4yA3 TYR 47 HA -0.08 0.32 0.86 -0.75 4.56 4.90 1x4yA3 TYR 47 HB2 -0.18 -0.10 -0.06 -0.04 3.06 2.69 1x4yA3 TYR 47 HB3 -0.19 -0.01 0.00 -0.04 2.98 2.74 1x4yA3 TYR 47 HD2 -0.11 -0.07 -0.22 -0.04 7.15 6.72 1x4yA3 TYR 47 HE2 -0.18 -0.02 -0.19 -0.04 6.85 6.42 1x4yA3 TYR 48 H -0.13 0.19 0.24 -0.55 8.29 8.04 1x4yA3 TYR 48 HA 0.28 0.16 0.66 -0.75 4.56 4.91 1x4yA3 TYR 48 HB2 -0.00 0.02 0.02 -0.04 3.06 3.05 1x4yA3 TYR 48 HB3 0.13 0.11 -0.13 -0.04 2.98 3.05 1x4yA3 TYR 48 HD2 -0.00 0.02 -0.37 -0.04 7.15 6.76 1x4yA3 TYR 48 HE2 0.01 0.03 -0.06 -0.04 6.85 6.80 1x4yA3 ARG 49 H 0.22 0.41 0.15 -0.55 8.46 8.69 1x4yA3 ARG 49 HA -0.03 0.11 0.43 -0.75 4.34 4.10 1x4yA3 ARG 49 HB2 -0.23 0.01 -0.04 -0.04 1.90 1.60 1x4yA3 ARG 49 HB3 -0.20 0.11 -0.26 -0.04 1.80 1.41 1x4yA3 ARG 49 HG2 -1.93 -0.05 -0.21 -0.04 1.67 -0.56 1x4yA3 ARG 49 HG3 -0.28 -0.03 -0.13 -0.04 1.67 1.19 1x4yA3 ARG 49 HD2 -0.17 0.23 -0.70 -0.04 3.22 2.54 1x4yA3 ARG 49 HD3 -0.41 -0.04 -0.29 -0.04 3.22 2.45 1x4yA3 PRO 50 HA 0.10 0.10 0.46 -0.51 4.44 4.58 1x4yA3 PRO 50 HB2 0.03 -0.11 0.02 -0.04 2.28 2.18 1x4yA3 PRO 50 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1x4yA3 PRO 50 HG2 -0.03 -0.07 0.10 -0.04 2.03 1.99 1x4yA3 PRO 50 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 1x4yA3 PRO 50 HD2 -0.07 0.13 0.20 -0.04 3.68 3.90 1x4yA3 PRO 50 HD3 -0.06 0.19 0.14 -0.04 3.65 3.88 1x4yA3 THR 51 H 0.14 0.22 0.17 -0.55 8.28 8.26 1x4yA3 THR 51 HA 0.03 0.09 0.35 -0.75 4.39 4.10 1x4yA3 THR 51 HB 0.09 0.14 0.25 -0.04 4.32 4.75 1x4yA3 THR 51 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1x4yA3 ASP 52 H 0.03 -0.10 -0.63 -0.55 8.40 7.15 1x4yA3 ASP 52 HA 0.01 0.12 0.46 -0.75 4.63 4.46 1x4yA3 ASP 52 HB2 0.02 -0.08 -0.00 -0.04 2.71 2.60 1x4yA3 ASP 52 HB3 0.00 0.01 -0.08 -0.04 2.70 2.60 1x4yA3 SER 53 H -0.03 0.30 -0.27 -0.55 8.46 7.92 1x4yA3 SER 53 HA -0.04 -0.07 0.28 -0.75 4.49 3.90 1x4yA3 SER 53 HB2 -0.12 0.28 -0.05 -0.04 3.95 4.02 1x4yA3 SER 53 HB3 -0.13 -0.07 -0.11 -0.04 3.93 3.58 1x4yA3 ASP 54 H -0.05 0.02 0.14 -0.55 8.40 7.97 1x4yA3 ASP 54 HA -0.03 0.19 0.55 -0.75 4.63 4.59 1x4yA3 ASP 54 HB2 -0.02 0.00 0.15 -0.04 2.71 2.80 1x4yA3 ASP 54 HB3 -0.03 -0.10 0.11 -0.04 2.70 2.64 1x4yA3 ASN 55 H -0.06 0.09 0.09 -0.55 8.53 8.11 1x4yA3 ASN 55 HA -0.05 0.28 0.54 -0.75 4.76 4.77 1x4yA3 ASN 55 HB2 -0.01 -0.13 0.15 -0.04 2.88 2.85 1x4yA3 ASN 55 HB3 -0.02 0.20 -0.01 -0.04 2.79 2.92 1x4yA3 ASN 55 HD21 -0.02 0.14 -0.32 -0.04 7.03 6.80 1x4yA3 ASN 55 HD22 -0.02 0.04 -0.08 -0.04 7.74 7.64 1x4yA3 ASP 56 H 0.00 0.24 0.11 -0.55 8.40 8.21 1x4yA3 ASP 56 HA 0.04 0.08 0.34 -0.75 4.63 4.34 1x4yA3 ASP 56 HB2 0.26 0.07 0.06 -0.04 2.71 3.07 1x4yA3 ASP 56 HB3 0.12 0.03 0.12 -0.04 2.70 2.93 1x4yA3 SER 57 H 0.00 -0.02 -0.60 -0.55 8.46 7.29 1x4yA3 SER 57 HA 0.02 0.08 0.26 -0.75 4.49 4.10 1x4yA3 SER 57 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.90 1x4yA3 SER 57 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.77 1x4yA3 ASP 58 H -0.07 0.43 -0.67 -0.55 8.40 7.54 1x4yA3 ASP 58 HA -0.05 0.09 0.65 -0.75 4.63 4.57 1x4yA3 ASP 58 HB2 -0.16 0.11 0.08 -0.04 2.71 2.70 1x4yA3 ASP 58 HB3 -0.11 -0.01 0.01 -0.04 2.70 2.54 1x4yA3 TYR 59 H -0.08 0.06 0.01 -0.55 8.29 7.73 1x4yA3 TYR 59 HA -0.06 0.03 0.31 -0.75 4.56 4.09 1x4yA3 TYR 59 HB2 0.06 0.21 0.20 -0.04 3.06 3.49 1x4yA3 TYR 59 HB3 0.21 0.03 -0.03 -0.04 2.98 3.15 1x4yA3 TYR 59 HD2 0.04 -0.05 -0.12 -0.04 7.15 6.98 1x4yA3 TYR 59 HE2 0.06 0.00 -0.16 -0.04 6.85 6.72 1x4yA3 LYS 60 H -0.23 0.25 0.39 -0.55 8.42 8.27 1x4yA3 LYS 60 HA -0.21 0.20 0.75 -0.75 4.32 4.31 1x4yA3 LYS 60 HB2 -1.18 0.01 0.22 -0.04 1.87 0.87 1x4yA3 LYS 60 HB3 -0.44 -0.13 0.18 -0.04 1.79 1.36 1x4yA3 LYS 60 HG2 -0.15 -0.02 0.11 -0.04 1.46 1.36 1x4yA3 LYS 60 HG3 -0.21 0.20 0.11 -0.04 1.46 1.52 1x4yA3 LYS 60 HD2 -0.17 -0.02 0.05 -0.04 1.69 1.52 1x4yA3 LYS 60 HD3 0.02 -0.04 0.06 -0.04 1.68 1.67 1x4yA3 LYS 60 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.99 1x4yA3 LYS 60 HE3 -0.00 0.01 0.06 -0.04 2.99 3.01 1x4yA3 LYS 61 H -0.30 0.18 0.14 -0.55 8.42 7.88 1x4yA3 LYS 61 HA -0.79 0.24 0.70 -0.75 4.32 3.71 1x4yA3 LYS 61 HB2 -0.86 0.11 -0.24 -0.04 1.87 0.84 1x4yA3 LYS 61 HB3 -0.45 -0.02 0.09 -0.04 1.79 1.36 1x4yA3 LYS 61 HG2 -0.77 -0.07 -0.23 -0.04 1.46 0.34 1x4yA3 LYS 61 HG3 -1.01 -0.04 -0.11 -0.04 1.46 0.25 1x4yA3 LYS 61 HD2 -1.65 -0.03 -0.12 -0.04 1.69 -0.16 1x4yA3 LYS 61 HD3 -0.67 0.06 -0.11 -0.04 1.68 0.92 1x4yA3 LYS 61 HE2 -0.49 0.02 -0.05 -0.04 2.99 2.43 1x4yA3 LYS 61 HE3 -1.10 -0.05 -0.08 -0.04 2.99 1.72 1x4yA3 ASP 62 H -0.11 0.68 0.29 -0.55 8.40 8.71 1x4yA3 ASP 62 HA 0.03 0.14 1.05 -0.75 4.63 5.09 1x4yA3 ASP 62 HB2 0.18 0.05 0.17 -0.04 2.71 3.07 1x4yA3 ASP 62 HB3 -0.05 0.06 0.03 -0.04 2.70 2.70 1x4yA3 MET 63 H 0.06 0.14 0.13 -0.55 8.47 8.25 1x4yA3 MET 63 HA -0.19 0.16 0.50 -0.75 4.52 4.24 1x4yA3 MET 63 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 1x4yA3 MET 63 HB3 -0.05 -0.01 -0.03 -0.04 2.03 1.90 1x4yA3 MET 63 HG2 -0.87 -0.02 -0.13 -0.04 2.63 1.57 1x4yA3 MET 63 HG3 -0.28 0.00 -0.09 -0.04 2.56 2.15 1x4yA3 MET 63 HE3 -0.00 -0.00 -0.16 -0.04 2.10 1.89 1x4yA3 VAL 64 H -0.07 0.06 0.30 -0.55 8.24 7.99 1x4yA3 VAL 64 HA -0.04 0.08 0.80 -0.75 4.13 4.22 1x4yA3 VAL 64 HB 0.23 0.03 0.02 -0.04 2.12 2.35 1x4yA3 VAL 64 HG13 0.13 0.00 0.01 -0.04 0.97 1.07 1x4yA3 VAL 64 HG23 -0.32 0.11 -0.29 -0.04 0.95 0.40 1x4yA3 GLU 65 H 0.01 0.13 0.16 -0.55 8.60 8.36 1x4yA3 GLU 65 HA -0.03 0.08 0.46 -0.75 4.29 4.04 1x4yA3 GLU 65 HB2 0.04 -0.09 0.06 -0.04 2.09 2.06 1x4yA3 GLU 65 HB3 -0.00 0.02 0.16 -0.04 1.99 2.13 1x4yA3 GLU 65 HG2 -0.02 0.03 0.16 -0.04 2.34 2.46 1x4yA3 GLU 65 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 1x4yA3 GLY 66 H -0.08 0.22 0.27 -0.55 8.43 8.29 1x4yA3 GLY 66 HA2 -0.36 0.10 0.27 -0.51 4.01 3.51 1x4yA3 GLY 66 HA3 -0.18 0.14 0.13 -0.51 4.01 3.58 1x4yA3 ASP 67 H 0.04 -0.00 -0.14 -0.55 8.40 7.75 1x4yA3 ASP 67 HA 0.18 0.13 0.43 -0.75 4.63 4.62 1x4yA3 ASP 67 HB2 0.06 0.02 0.07 -0.04 2.71 2.82 1x4yA3 ASP 67 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 1x4yA3 ARG 68 H 0.20 0.04 -0.67 -0.55 8.46 7.48 1x4yA3 ARG 68 HA 0.14 0.01 0.56 -0.75 4.34 4.30 1x4yA3 ARG 68 HB2 0.03 -0.16 0.07 -0.04 1.90 1.80 1x4yA3 ARG 68 HB3 0.17 0.15 0.01 -0.04 1.80 2.08 1x4yA3 ARG 68 HG2 -0.42 0.04 0.10 -0.04 1.67 1.35 1x4yA3 ARG 68 HG3 -0.49 -0.20 0.12 -0.04 1.67 1.06 1x4yA3 ARG 68 HD2 -0.43 -0.00 0.04 -0.04 3.22 2.79 1x4yA3 ARG 68 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 1x4yA3 TYR 69 H 0.16 0.09 0.18 -0.55 8.29 8.18 1x4yA3 TYR 69 HA -0.49 0.26 0.83 -0.75 4.56 4.39 1x4yA3 TYR 69 HB2 -0.12 -0.04 0.09 -0.04 3.06 2.95 1x4yA3 TYR 69 HB3 -0.45 0.04 0.21 -0.04 2.98 2.74 1x4yA3 TYR 69 HD2 0.07 0.06 -0.34 -0.04 7.15 6.89 1x4yA3 TYR 69 HE2 0.22 -0.05 -0.05 -0.04 6.85 6.93 1x4yA3 TRP 70 H -0.43 0.09 0.01 -0.55 7.97 7.10 1x4yA3 TRP 70 HA -1.01 0.28 0.89 -0.75 4.62 4.03 1x4yA3 TRP 70 HB2 -0.23 0.03 -0.00 -0.04 3.23 2.98 1x4yA3 TRP 70 HB3 -0.34 -0.00 -0.19 -0.04 3.23 2.66 1x4yA3 TRP 70 HD1 -0.13 -0.06 -0.01 -0.04 7.22 6.98 1x4yA3 TRP 70 HE1 -0.04 0.01 -0.02 -0.04 10.20 10.11 1x4yA3 TRP 70 HE3 -0.06 0.03 -0.32 -0.04 7.59 7.19 1x4yA3 TRP 70 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 1x4yA3 TRP 70 HZ3 -0.07 -0.01 -0.12 -0.04 7.13 6.90 1x4yA3 TRP 70 HH2 -0.03 0.02 -0.04 -0.04 7.19 7.09 1x4yA3 HIS 71 H 0.24 0.49 0.25 -0.55 8.41 8.85 1x4yA3 HIS 71 HA -0.43 0.06 0.65 -0.75 4.63 4.16 1x4yA3 HIS 71 HB2 0.31 0.08 -0.28 -0.04 3.26 3.34 1x4yA3 HIS 71 HB3 0.37 0.01 -0.05 -0.04 3.20 3.48 1x4yA3 HIS 71 HD2 0.10 -0.04 -0.22 -0.04 6.97 6.77 1x4yA3 HIS 71 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.66 1x4yA3 SER 72 H -0.51 0.18 0.10 -0.55 8.46 7.68 1x4yA3 SER 72 HA 0.06 0.37 1.17 -0.75 4.49 5.33 1x4yA3 SER 72 HB2 0.06 0.01 -0.05 -0.04 3.95 3.93 1x4yA3 SER 72 HB3 0.35 -0.05 -0.04 -0.04 3.93 4.16 1x4yA3 ILE 73 H -0.04 0.47 0.28 -0.55 8.25 8.41 1x4yA3 ILE 73 HA -0.20 0.06 0.49 -0.75 4.18 3.78 1x4yA3 ILE 73 HB -0.12 -0.07 0.03 -0.04 1.89 1.69 1x4yA3 ILE 73 HG12 0.04 0.02 -0.07 -0.04 1.49 1.44 1x4yA3 ILE 73 HG13 0.08 0.01 0.01 -0.04 1.21 1.27 1x4yA3 ILE 73 HG23 -0.71 0.03 -0.06 -0.04 0.93 0.14 1x4yA3 ILE 73 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 1x4yA3 SER 74 H -0.31 0.20 0.22 -0.55 8.46 8.02 1x4yA3 SER 74 HA -0.13 0.34 0.97 -0.75 4.49 4.91 1x4yA3 SER 74 HB2 -0.83 0.01 0.01 -0.04 3.95 3.10 1x4yA3 SER 74 HB3 -0.17 -0.06 0.14 -0.04 3.93 3.80 1x4yA3 HIS 75 H 0.05 0.16 0.21 -0.55 8.41 8.28 1x4yA3 HIS 75 HA 0.01 0.01 0.38 -0.75 4.63 4.28 1x4yA3 HIS 75 HB2 0.02 0.18 0.33 -0.04 3.26 3.75 1x4yA3 HIS 75 HB3 0.02 -0.02 0.19 -0.04 3.20 3.34 1x4yA3 HIS 75 HD2 0.05 0.03 -0.03 -0.04 6.97 6.97 1x4yA3 HIS 75 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 1x4yA3 LEU 76 H 0.05 0.15 0.03 -0.55 8.37 8.06 1x4yA3 LEU 76 HA 0.00 0.21 0.81 -0.75 4.35 4.62 1x4yA3 LEU 76 HB2 0.10 -0.02 -0.22 -0.04 1.64 1.46 1x4yA3 LEU 76 HB3 0.02 -0.05 0.03 -0.04 1.64 1.59 1x4yA3 LEU 76 HG -0.11 -0.02 -0.71 -0.04 1.64 0.75 1x4yA3 LEU 76 HD13 0.04 0.02 -0.42 -0.04 0.93 0.52 1x4yA3 LEU 76 HD23 -0.39 0.01 -0.18 -0.04 0.89 0.29 1x4yA3 GLN 77 H 0.11 0.10 0.12 -0.55 8.47 8.25 1x4yA3 GLN 77 HA 0.07 0.18 0.80 -0.75 4.36 4.66 1x4yA3 GLN 77 HB2 0.15 -0.05 0.07 -0.04 2.15 2.28 1x4yA3 GLN 77 HB3 0.08 0.07 0.06 -0.04 2.02 2.18 1x4yA3 GLN 77 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 1x4yA3 GLN 77 HG3 0.05 0.06 -0.10 -0.04 2.39 2.36 1x4yA3 GLN 77 HE21 -0.03 0.05 0.04 -0.04 6.97 6.99 1x4yA3 GLN 77 HE22 0.03 0.09 -0.09 -0.04 7.69 7.67 1x4yA3 PRO 78 HA 0.05 0.38 0.55 -0.51 4.44 4.92 1x4yA3 PRO 78 HB2 0.03 -0.17 0.06 -0.04 2.28 2.16 1x4yA3 PRO 78 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 1x4yA3 PRO 78 HG2 0.04 0.01 0.03 -0.04 2.03 2.07 1x4yA3 PRO 78 HG3 0.03 0.04 0.06 -0.04 2.03 2.13 1x4yA3 PRO 78 HD2 0.05 0.05 0.21 -0.04 3.68 3.96 1x4yA3 PRO 78 HD3 0.05 0.20 0.19 -0.04 3.65 4.04 1x4yA3 GLU 79 H 0.02 0.53 -0.22 -0.55 8.60 8.38 1x4yA3 GLU 79 HA -0.01 0.19 0.05 -0.75 4.29 3.77 1x4yA3 GLU 79 HB2 0.01 0.02 0.17 -0.04 2.09 2.24 1x4yA3 GLU 79 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 1x4yA3 GLU 79 HG2 0.02 -0.23 -0.26 -0.04 2.34 1.82 1x4yA3 GLU 79 HG3 0.02 0.35 -0.65 -0.04 2.34 2.02 1x4yA3 THR 80 H 0.03 0.13 -0.84 -0.55 8.28 7.05 1x4yA3 THR 80 HA 0.04 0.13 0.87 -0.75 4.39 4.68 1x4yA3 THR 80 HB 0.27 0.10 0.04 -0.04 4.32 4.69 1x4yA3 THR 80 HG23 0.21 -0.02 -0.14 -0.04 1.22 1.23 1x4yA3 SER 81 H -0.01 0.23 0.05 -0.55 8.46 8.18 1x4yA3 SER 81 HA -0.23 0.05 0.46 -0.75 4.49 4.01 1x4yA3 SER 81 HB2 -0.04 0.02 0.06 -0.04 3.95 3.96 1x4yA3 SER 81 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 1x4yA3 TYR 82 H -0.58 0.33 0.16 -0.55 8.29 7.65 1x4yA3 TYR 82 HA 0.05 0.10 0.88 -0.75 4.56 4.84 1x4yA3 TYR 82 HB2 0.09 0.37 0.09 -0.04 3.06 3.56 1x4yA3 TYR 82 HB3 0.05 -0.26 -0.03 -0.04 2.98 2.70 1x4yA3 TYR 82 HD2 0.08 0.01 -0.28 -0.04 7.15 6.92 1x4yA3 TYR 82 HE2 0.05 0.01 0.00 -0.04 6.85 6.87 1x4yA3 ASP 83 H 0.24 0.13 0.13 -0.55 8.40 8.35 1x4yA3 ASP 83 HA 0.16 0.10 0.48 -0.75 4.63 4.62 1x4yA3 ASP 83 HB2 0.24 0.01 0.02 -0.04 2.71 2.94 1x4yA3 ASP 83 HB3 0.20 0.01 -0.09 -0.04 2.70 2.78 1x4yA3 ILE 84 H 0.18 0.39 0.23 -0.55 8.25 8.50 1x4yA3 ILE 84 HA 0.29 0.12 0.92 -0.75 4.18 4.76 1x4yA3 ILE 84 HB 0.18 0.01 0.13 -0.04 1.89 2.17 1x4yA3 ILE 84 HG12 0.38 -0.03 -0.03 -0.04 1.49 1.77 1x4yA3 ILE 84 HG13 0.45 0.04 -0.89 -0.04 1.21 0.77 1x4yA3 ILE 84 HG23 0.23 0.02 -0.01 -0.04 0.93 1.12 1x4yA3 ILE 84 HD13 0.23 -0.00 -0.06 -0.04 0.88 1.01 1x4yA3 LYS 85 H 0.18 0.58 0.30 -0.55 8.42 8.93 1x4yA3 LYS 85 HA 0.08 0.25 0.88 -0.75 4.32 4.78 1x4yA3 LYS 85 HB2 0.00 0.19 0.09 -0.04 1.87 2.11 1x4yA3 LYS 85 HB3 0.01 -0.08 -0.20 -0.04 1.79 1.47 1x4yA3 LYS 85 HG2 -0.20 -0.06 -0.13 -0.04 1.46 1.03 1x4yA3 LYS 85 HG3 -0.06 -0.07 -0.35 -0.04 1.46 0.94 1x4yA3 LYS 85 HD2 -0.31 -0.04 -0.12 -0.04 1.69 1.18 1x4yA3 LYS 85 HD3 -0.00 0.14 -0.07 -0.04 1.68 1.70 1x4yA3 LYS 85 HE2 -0.20 -0.01 -0.08 -0.04 2.99 2.66 1x4yA3 LYS 85 HE3 -0.18 0.02 -0.12 -0.04 2.99 2.66 1x4yA3 MET 86 H -0.01 0.35 0.25 -0.55 8.47 8.51 1x4yA3 MET 86 HA 0.09 -0.06 0.62 -0.75 4.52 4.41 1x4yA3 MET 86 HB2 -0.26 0.28 0.26 -0.04 2.15 2.39 1x4yA3 MET 86 HB3 -0.01 0.07 -0.14 -0.04 2.03 1.91 1x4yA3 MET 86 HG2 -0.01 -0.06 -0.20 -0.04 2.63 2.33 1x4yA3 MET 86 HG3 -0.16 0.01 -0.29 -0.04 2.56 2.07 1x4yA3 MET 86 HE3 -1.70 0.02 -0.17 -0.04 2.10 0.21 1x4yA3 GLN 87 H -0.06 0.87 0.31 -0.55 8.47 9.05 1x4yA3 GLN 87 HA -0.10 0.08 0.64 -0.75 4.36 4.22 1x4yA3 GLN 87 HB2 -0.33 0.14 0.15 -0.04 2.15 2.07 1x4yA3 GLN 87 HB3 -0.31 -0.12 -0.19 -0.04 2.02 1.36 1x4yA3 GLN 87 HG2 -0.06 -0.07 0.06 -0.04 2.40 2.29 1x4yA3 GLN 87 HG3 -0.31 0.25 -0.15 -0.04 2.39 2.14 1x4yA3 GLN 87 HE21 -0.38 0.07 -0.12 -0.04 6.97 6.50 1x4yA3 GLN 87 HE22 -0.01 -0.09 -0.15 -0.04 7.69 7.41 1x4yA3 CYS 88 H 0.03 0.18 0.25 -0.55 8.50 8.40 1x4yA3 CYS 88 HA 0.12 0.07 0.97 -0.75 4.58 4.99 1x4yA3 CYS 88 HB2 -0.17 0.14 0.23 -0.04 2.97 3.13 1x4yA3 CYS 88 HB3 0.33 0.01 0.15 -0.04 2.97 3.41 1x4yA3 PHE 89 H -0.17 0.27 0.24 -0.55 8.34 8.14 1x4yA3 PHE 89 HA -0.06 0.29 0.87 -0.75 4.62 4.97 1x4yA3 PHE 89 HB2 0.01 0.01 0.01 -0.04 3.15 3.13 1x4yA3 PHE 89 HB3 0.10 0.05 -0.22 -0.04 3.06 2.95 1x4yA3 PHE 89 HD2 -0.15 0.01 -0.16 -0.04 7.28 6.93 1x4yA3 PHE 89 HE2 -0.37 -0.02 -0.21 -0.04 7.38 6.74 1x4yA3 PHE 89 HZ -0.33 0.03 -0.18 -0.04 7.32 6.80 1x4yA3 ASN 90 H 0.05 0.38 0.10 -0.55 8.53 8.52 1x4yA3 ASN 90 HA -0.67 -0.04 0.53 -0.75 4.76 3.83 1x4yA3 ASN 90 HB2 -0.32 0.07 0.30 -0.04 2.88 2.89 1x4yA3 ASN 90 HB3 -0.19 0.06 -0.03 -0.04 2.79 2.59 1x4yA3 ASN 90 HD21 -0.13 -0.02 -0.00 -0.04 7.03 6.83 1x4yA3 ASN 90 HD22 -0.14 0.07 0.03 -0.04 7.74 7.66 1x4yA3 GLU 91 H -1.18 0.19 0.16 -0.55 8.60 7.22 1x4yA3 GLU 91 HA -0.15 0.06 0.33 -0.75 4.29 3.78 1x4yA3 GLU 91 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 1x4yA3 GLU 91 HB3 -0.36 -0.02 0.15 -0.04 1.99 1.72 1x4yA3 GLU 91 HG2 -0.14 -0.11 -0.08 -0.04 2.34 1.97 1x4yA3 GLU 91 HG3 -0.05 0.05 -0.21 -0.04 2.34 2.09 1x4yA3 GLY 92 H -0.17 -0.06 -0.56 -0.55 8.43 7.09 1x4yA3 GLY 92 HA2 -0.04 0.08 0.45 -0.51 4.01 4.00 1x4yA3 GLY 92 HA3 -0.05 -0.06 0.15 -0.51 4.01 3.54 1x4yA3 GLY 93 H -0.05 0.08 0.02 -0.55 8.43 7.93 1x4yA3 GLY 93 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 1x4yA3 GLY 93 HA3 0.01 0.21 0.57 -0.51 4.01 4.29 1x4yA3 GLU 94 H 0.05 0.11 0.18 -0.55 8.60 8.39 1x4yA3 GLU 94 HA 0.12 -0.01 0.84 -0.75 4.29 4.49 1x4yA3 GLU 94 HB2 0.03 0.01 0.09 -0.04 2.09 2.17 1x4yA3 GLU 94 HB3 0.01 0.10 0.11 -0.04 1.99 2.17 1x4yA3 GLU 94 HG2 0.01 0.02 -0.03 -0.04 2.34 2.31 1x4yA3 GLU 94 HG3 0.18 -0.11 -0.03 -0.04 2.34 2.34 1x4yA3 SER 95 H 0.03 0.38 0.32 -0.55 8.46 8.64 1x4yA3 SER 95 HA 0.02 0.40 0.95 -0.75 4.49 5.11 1x4yA3 SER 95 HB2 0.03 -0.08 -0.26 -0.04 3.95 3.60 1x4yA3 SER 95 HB3 0.02 -0.06 0.13 -0.04 3.93 3.98 1x4yA3 GLU 96 H 0.02 0.27 0.18 -0.55 8.60 8.53 1x4yA3 GLU 96 HA 0.13 0.02 0.43 -0.75 4.29 4.12 1x4yA3 GLU 96 HB2 0.04 0.15 0.01 -0.04 2.09 2.25 1x4yA3 GLU 96 HB3 0.08 -0.03 0.07 -0.04 1.99 2.07 1x4yA3 GLU 96 HG2 0.04 -0.05 0.12 -0.04 2.34 2.40 1x4yA3 GLU 96 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1x4yA3 PHE 97 H 0.35 0.07 0.15 -0.55 8.34 8.35 1x4yA3 PHE 97 HA -0.12 0.06 0.63 -0.75 4.62 4.45 1x4yA3 PHE 97 HB2 -0.10 -0.06 0.18 -0.04 3.15 3.13 1x4yA3 PHE 97 HB3 -0.16 0.09 0.03 -0.04 3.06 2.97 1x4yA3 PHE 97 HD2 -0.26 -0.04 0.00 -0.04 7.28 6.95 1x4yA3 PHE 97 HE2 -0.34 -0.00 -0.06 -0.04 7.38 6.94 1x4yA3 PHE 97 HZ -0.20 -0.02 -0.06 -0.04 7.32 7.01 1x4yA3 SER 98 H -0.06 0.45 0.46 -0.55 8.46 8.76 1x4yA3 SER 98 HA 0.06 0.08 0.41 -0.75 4.49 4.29 1x4yA3 SER 98 HB2 0.06 -0.11 0.19 -0.04 3.95 4.04 1x4yA3 SER 98 HB3 -0.03 0.05 0.16 -0.04 3.93 4.08 1x4yA3 ASN 99 H 0.14 0.04 0.24 -0.55 8.53 8.40 1x4yA3 ASN 99 HA 0.08 0.09 0.42 -0.75 4.76 4.60 1x4yA3 ASN 99 HB2 0.13 0.00 0.09 -0.04 2.88 3.05 1x4yA3 ASN 99 HB3 0.16 0.04 0.17 -0.04 2.79 3.11 1x4yA3 ASN 99 HD21 0.13 0.04 -0.16 -0.04 7.03 7.00 1x4yA3 ASN 99 HD22 0.03 0.03 0.03 -0.04 7.74 7.78 1x4yA3 VAL 100 H 0.07 0.11 0.15 -0.55 8.24 8.03 1x4yA3 VAL 100 HA 0.08 0.31 0.92 -0.75 4.13 4.69 1x4yA3 VAL 100 HB 0.06 -0.04 0.16 -0.04 2.12 2.27 1x4yA3 VAL 100 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 1x4yA3 VAL 100 HG23 0.05 0.03 -0.13 -0.04 0.95 0.87 1x4yA3 MET 101 H 0.10 0.85 0.34 -0.55 8.47 9.21 1x4yA3 MET 101 HA 0.06 0.13 0.88 -0.75 4.52 4.83 1x4yA3 MET 101 HB2 0.08 0.06 0.06 -0.04 2.15 2.31 1x4yA3 MET 101 HB3 0.04 -0.02 -0.10 -0.04 2.03 1.91 1x4yA3 MET 101 HG2 0.06 -0.03 -0.28 -0.04 2.63 2.34 1x4yA3 MET 101 HG3 0.03 -0.04 -0.13 -0.04 2.56 2.37 1x4yA3 MET 101 HE3 -0.02 -0.00 -0.17 -0.04 2.10 1.87 1x4yA3 ILE 102 H 0.03 0.19 0.09 -0.55 8.25 8.01 1x4yA3 ILE 102 HA 0.05 0.28 0.87 -0.75 4.18 4.63 1x4yA3 ILE 102 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 1x4yA3 ILE 102 HG12 0.06 -0.01 -0.25 -0.04 1.49 1.25 1x4yA3 ILE 102 HG13 0.05 -0.02 -0.22 -0.04 1.21 0.98 1x4yA3 ILE 102 HG23 -0.02 -0.00 -0.30 -0.04 0.93 0.56 1x4yA3 ILE 102 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1x4yA3 CYS 103 H -0.02 0.37 0.04 -0.55 8.50 8.34 1x4yA3 CYS 103 HA -0.07 0.15 0.80 -0.75 4.58 4.71 1x4yA3 CYS 103 HB2 0.00 -0.03 -0.20 -0.04 2.97 2.70 1x4yA3 CYS 103 HB3 -0.00 0.02 -0.01 -0.04 2.97 2.94 1x4yA3 GLU 104 H -0.10 0.19 0.04 -0.55 8.60 8.18 1x4yA3 GLU 104 HA -0.27 0.04 0.41 -0.75 4.29 3.73 1x4yA3 GLU 104 HB2 -0.09 -0.01 0.04 -0.04 2.09 1.99 1x4yA3 GLU 104 HB3 -0.07 0.02 0.05 -0.04 1.99 1.95 1x4yA3 GLU 104 HG2 -0.08 0.03 -0.32 -0.04 2.34 1.93 1x4yA3 GLU 104 HG3 -0.08 -0.09 -0.14 -0.04 2.34 1.99 1x4yA3 THR 105 H -0.21 0.22 0.05 -0.55 8.28 7.79 1x4yA3 THR 105 HA -0.03 0.08 0.35 -0.75 4.39 4.03 1x4yA3 THR 105 HB 0.04 0.10 0.24 -0.04 4.32 4.66 1x4yA3 THR 105 HG23 0.12 0.01 -0.08 -0.04 1.22 1.22 1x4yA3 LYS 106 H 0.01 0.31 0.12 -0.55 8.42 8.30 1x4yA3 LYS 106 HA -0.01 0.16 0.63 -0.75 4.32 4.34 1x4yA3 LYS 106 HB2 0.01 -0.14 -0.38 -0.04 1.87 1.32 1x4yA3 LYS 106 HB3 0.00 0.09 -0.03 -0.04 1.79 1.82 1x4yA3 LYS 106 HG2 -0.01 0.03 -0.04 -0.04 1.46 1.40 1x4yA3 LYS 106 HG3 0.00 0.08 -0.16 -0.04 1.46 1.34 1x4yA3 LYS 106 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 1x4yA3 LYS 106 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1x4yA3 LYS 106 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 1x4yA3 LYS 106 HE3 0.00 0.07 -0.15 -0.04 2.99 2.88 1x4yA3 ALA 107 H 0.00 0.16 0.18 -0.55 8.40 8.19 1x4yA3 ALA 107 HA 0.01 0.03 0.50 -0.75 4.34 4.12 1x4yA3 ALA 107 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1x4yA3 ARG 108 H 0.02 0.15 0.15 -0.55 8.46 8.23 1x4yA3 ARG 108 HA 0.02 0.16 0.59 -0.75 4.34 4.35 1x4yA3 ARG 108 HB2 0.02 0.05 0.13 -0.04 1.90 2.05 1x4yA3 ARG 108 HB3 0.02 -0.01 0.08 -0.04 1.80 1.86 1x4yA3 ARG 108 HG2 0.02 0.04 0.01 -0.04 1.67 1.70 1x4yA3 ARG 108 HG3 0.02 -0.09 0.02 -0.04 1.67 1.58 1x4yA3 ARG 108 HD2 0.01 0.03 -0.44 -0.04 3.22 2.78 1x4yA3 ARG 108 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1x4yA3 SER 109 H 0.01 -0.10 -0.44 -0.55 8.46 7.38 1x4yA3 SER 109 HA 0.01 0.00 0.36 -0.75 4.49 4.10 1x4yA3 SER 109 HB2 0.01 -0.05 0.07 -0.04 3.95 3.93 1x4yA3 SER 109 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 1x4yA3 GLY 110 H 0.01 0.12 0.22 -0.55 8.43 8.23 1x4yA3 GLY 110 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1x4yA3 GLY 110 HA3 0.01 0.17 0.55 -0.51 4.01 4.22 1x4yA3 PRO 111 HA 0.01 0.05 0.45 -0.51 4.44 4.44 1x4yA3 PRO 111 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 1x4yA3 PRO 111 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1x4yA3 PRO 111 HG2 0.00 0.04 0.02 -0.04 2.03 2.06 1x4yA3 PRO 111 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1x4yA3 PRO 111 HD2 0.00 0.14 0.23 -0.04 3.68 4.02 1x4yA3 PRO 111 HD3 0.00 0.10 0.16 -0.04 3.65 3.88 1x4yA3 SER 112 H 0.01 0.14 0.10 -0.55 8.46 8.16 1x4yA3 SER 112 HA 0.01 0.17 0.81 -0.75 4.49 4.72 1x4yA3 SER 112 HB2 0.01 0.11 -0.11 -0.04 3.95 3.91 1x4yA3 SER 112 HB3 0.01 -0.06 0.12 -0.04 3.93 3.95 1x4yA3 SER 113 H 0.01 0.22 0.02 -0.55 8.46 8.16 1x4yA3 SER 113 HA 0.00 0.10 0.87 -0.75 4.49 4.71 1x4yA3 SER 113 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 1x4yA3 SER 113 HB3 0.00 0.02 0.15 -0.04 3.93 4.07 1x4yA3 GLY 114 H 0.00 0.15 0.04 -0.55 8.43 8.08 1x4yA3 GLY 114 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1x4yA3 GLY 114 HA3 0.00 0.08 0.17 -0.51 4.01 3.75