============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 3 0.840 12.693 7.687 3.275 -99.200 -91.000 PHE 7 1.000 13.715 13.607 2.813 -99.200 -91.000 PHE 11 1.000 12.944 19.549 2.057 -99.200 -91.000 TRP 14 1.040 16.760 22.398 7.624 -99.200 -91.000 TRP6 14 1.020 16.834 23.608 5.596 -99.200 -91.000 PHE 41 1.000 17.811 43.642 6.017 -99.200 -91.000 TYR 44 0.840 22.471 36.732 8.216 -99.200 -91.000 TYR 51 0.840 15.765 28.658 3.973 -99.200 -91.000 PHE 53 1.000 8.234 29.965 -4.482 -99.200 -91.000 PHE 58 1.000 7.949 21.757 2.772 -99.200 -91.000 TYR 61 0.840 2.777 16.341 1.586 -99.200 -91.000 PHE 67 1.000 7.665 22.328 -5.797 -99.200 -91.000 HIS 68 0.900 2.267 22.294 -11.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0pA1 MET 1 HA 0.06 -0.11 0.22 -0.75 4.52 3.93 1z0pA1 MET 1 HB2 0.06 0.01 0.01 -0.04 2.15 2.19 1z0pA1 MET 1 HB3 0.07 -0.08 -0.09 -0.04 2.03 1.88 1z0pA1 MET 1 HG2 0.06 -0.01 0.00 -0.04 2.63 2.65 1z0pA1 MET 1 HG3 0.04 0.02 0.01 -0.04 2.56 2.60 1z0pA1 MET 1 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.08 1z0pA1 SER 2 H 0.07 0.03 0.10 -0.55 8.46 8.11 1z0pA1 SER 2 HA 0.08 0.20 0.49 -0.75 4.49 4.50 1z0pA1 SER 2 HB2 0.09 -0.07 0.22 -0.04 3.95 4.15 1z0pA1 SER 2 HB3 0.07 0.13 0.14 -0.04 3.93 4.23 1z0pA1 TYR 3 H 0.19 0.17 0.19 -0.55 8.29 8.29 1z0pA1 TYR 3 HA 0.06 0.18 0.50 -0.75 4.56 4.54 1z0pA1 TYR 3 HB2 0.02 0.08 0.13 -0.04 3.06 3.26 1z0pA1 TYR 3 HB3 0.01 -0.05 0.19 -0.04 2.98 3.09 1z0pA1 TYR 3 HD2 0.01 0.00 0.02 -0.04 7.15 7.14 1z0pA1 TYR 3 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 1z0pA1 GLU 4 H 0.05 0.10 0.00 -0.55 8.60 8.20 1z0pA1 GLU 4 HA -0.28 0.11 0.39 -0.75 4.29 3.76 1z0pA1 GLU 4 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 1z0pA1 GLU 4 HB3 -0.02 0.09 -0.07 -0.04 1.99 1.95 1z0pA1 GLU 4 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 1z0pA1 GLU 4 HG3 -0.13 0.03 0.05 -0.04 2.34 2.25 1z0pA1 LYS 5 H 0.05 0.03 -0.33 -0.55 8.42 7.62 1z0pA1 LYS 5 HA 0.09 0.12 0.43 -0.75 4.32 4.20 1z0pA1 LYS 5 HB2 0.09 0.01 0.04 -0.04 1.87 1.96 1z0pA1 LYS 5 HB3 0.13 0.09 -0.00 -0.04 1.79 1.96 1z0pA1 LYS 5 HG2 0.21 0.09 0.01 -0.04 1.46 1.72 1z0pA1 LYS 5 HG3 0.10 -0.12 0.03 -0.04 1.46 1.43 1z0pA1 LYS 5 HD2 0.08 -0.17 0.08 -0.04 1.69 1.64 1z0pA1 LYS 5 HD3 0.10 0.10 0.02 -0.04 1.68 1.86 1z0pA1 LYS 5 HE2 0.11 0.06 0.01 -0.04 2.99 3.13 1z0pA1 LYS 5 HE3 0.08 -0.06 0.03 -0.04 2.99 3.00 1z0pA1 GLU 6 H 0.06 0.43 -0.28 -0.55 8.60 8.27 1z0pA1 GLU 6 HA 0.05 0.07 0.46 -0.75 4.29 4.11 1z0pA1 GLU 6 HB2 0.08 0.14 0.06 -0.04 2.09 2.32 1z0pA1 GLU 6 HB3 0.10 0.05 0.08 -0.04 1.99 2.18 1z0pA1 GLU 6 HG2 0.04 -0.07 -0.05 -0.04 2.34 2.22 1z0pA1 GLU 6 HG3 0.04 -0.01 0.06 -0.04 2.34 2.40 1z0pA1 PHE 7 H 0.04 0.49 -0.21 -0.55 8.34 8.11 1z0pA1 PHE 7 HA -0.08 0.03 0.45 -0.75 4.62 4.26 1z0pA1 PHE 7 HB2 -0.53 0.10 0.13 -0.04 3.15 2.80 1z0pA1 PHE 7 HB3 -0.23 0.09 0.15 -0.04 3.06 3.03 1z0pA1 PHE 7 HD2 -0.06 0.02 -0.09 -0.04 7.28 7.11 1z0pA1 PHE 7 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.26 1z0pA1 PHE 7 HZ -0.23 0.01 -0.01 -0.04 7.32 7.05 1z0pA1 LEU 8 H 0.10 0.55 -0.13 -0.55 8.37 8.34 1z0pA1 LEU 8 HA 0.24 0.01 0.43 -0.75 4.35 4.27 1z0pA1 LEU 8 HB2 -0.10 0.10 0.17 -0.04 1.64 1.77 1z0pA1 LEU 8 HB3 -0.20 -0.01 0.02 -0.04 1.64 1.41 1z0pA1 LEU 8 HG 0.01 0.02 0.06 -0.04 1.64 1.68 1z0pA1 LEU 8 HD13 -0.77 -0.02 -0.05 -0.04 0.93 0.06 1z0pA1 LEU 8 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1z0pA1 LYS 9 H 0.03 0.36 -0.37 -0.55 8.42 7.88 1z0pA1 LYS 9 HA -0.03 0.07 0.58 -0.75 4.32 4.19 1z0pA1 LYS 9 HB2 0.05 0.04 0.11 -0.04 1.87 2.03 1z0pA1 LYS 9 HB3 0.02 0.08 0.19 -0.04 1.79 2.04 1z0pA1 LYS 9 HG2 -0.01 -0.04 -0.28 -0.04 1.46 1.09 1z0pA1 LYS 9 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1z0pA1 LYS 9 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1z0pA1 LYS 9 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1z0pA1 LYS 9 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1z0pA1 LYS 9 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1z0pA1 ASP 10 H -0.05 0.64 0.02 -0.55 8.40 8.46 1z0pA1 ASP 10 HA -0.04 0.01 0.43 -0.75 4.63 4.28 1z0pA1 ASP 10 HB2 -0.25 0.09 0.15 -0.04 2.71 2.66 1z0pA1 ASP 10 HB3 -0.12 -0.05 0.04 -0.04 2.70 2.52 1z0pA1 PHE 11 H -0.04 0.55 -0.25 -0.55 8.34 8.05 1z0pA1 PHE 11 HA -0.12 -0.01 0.41 -0.75 4.62 4.16 1z0pA1 PHE 11 HB2 -0.24 0.28 0.17 -0.04 3.15 3.31 1z0pA1 PHE 11 HB3 0.04 0.10 0.11 -0.04 3.06 3.27 1z0pA1 PHE 11 HD2 0.22 -0.04 0.02 -0.04 7.28 7.44 1z0pA1 PHE 11 HE2 0.20 -0.02 -0.01 -0.04 7.38 7.51 1z0pA1 PHE 11 HZ 0.10 -0.00 -0.01 -0.04 7.32 7.36 1z0pA1 GLU 12 H -0.29 0.49 -0.19 -0.55 8.60 8.06 1z0pA1 GLU 12 HA -0.94 0.00 0.44 -0.75 4.29 3.04 1z0pA1 GLU 12 HB2 -1.39 0.02 0.17 -0.04 2.09 0.85 1z0pA1 GLU 12 HB3 -0.37 0.13 0.22 -0.04 1.99 1.93 1z0pA1 GLU 12 HG2 -0.21 -0.01 -0.23 -0.04 2.34 1.84 1z0pA1 GLU 12 HG3 -0.37 -0.07 0.06 -0.04 2.34 1.92 1z0pA1 ASP 13 H -0.08 0.56 -0.12 -0.55 8.40 8.21 1z0pA1 ASP 13 HA -0.07 0.01 0.46 -0.75 4.63 4.27 1z0pA1 ASP 13 HB2 -0.00 0.10 0.13 -0.04 2.71 2.90 1z0pA1 ASP 13 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.62 1z0pA1 TRP 14 H 0.19 0.57 -0.23 -0.55 7.97 7.94 1z0pA1 TRP 14 HA -0.08 -0.01 0.47 -0.75 4.62 4.24 1z0pA1 TRP 14 HB2 -0.09 0.05 0.14 -0.04 3.23 3.28 1z0pA1 TRP 14 HB3 0.01 0.20 0.21 -0.04 3.23 3.61 1z0pA1 TRP 14 HD1 -0.08 -0.00 0.03 -0.04 7.22 7.13 1z0pA1 TRP 14 HE1 -0.05 -0.01 -0.01 -0.04 10.20 10.10 1z0pA1 TRP 14 HE3 0.21 0.12 -0.08 -0.04 7.59 7.79 1z0pA1 TRP 14 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 1z0pA1 TRP 14 HZ3 0.39 0.01 -0.03 -0.04 7.13 7.45 1z0pA1 TRP 14 HH2 0.30 0.00 -0.02 -0.04 7.19 7.43 1z0pA1 VAL 15 H 0.22 0.52 -0.10 -0.55 8.24 8.33 1z0pA1 VAL 15 HA -0.54 -0.01 0.44 -0.75 4.13 3.27 1z0pA1 VAL 15 HB 0.05 0.15 0.18 -0.04 2.12 2.45 1z0pA1 VAL 15 HG13 0.17 -0.03 -0.09 -0.04 0.97 0.98 1z0pA1 VAL 15 HG23 0.66 0.05 0.04 -0.04 0.95 1.66 1z0pA1 LYS 16 H -0.12 0.59 -0.10 -0.55 8.42 8.23 1z0pA1 LYS 16 HA -0.11 0.00 0.42 -0.75 4.32 3.89 1z0pA1 LYS 16 HB2 -0.10 0.13 0.18 -0.04 1.87 2.04 1z0pA1 LYS 16 HB3 -0.08 -0.06 0.05 -0.04 1.79 1.66 1z0pA1 LYS 16 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.38 1z0pA1 LYS 16 HG3 -0.09 0.18 0.10 -0.04 1.46 1.61 1z0pA1 LYS 16 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 1z0pA1 LYS 16 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.56 1z0pA1 LYS 16 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1z0pA1 LYS 16 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 1z0pA1 THR 17 H -0.25 0.51 -0.30 -0.55 8.28 7.70 1z0pA1 THR 17 HA -0.18 -0.01 0.45 -0.75 4.39 3.90 1z0pA1 THR 17 HB -0.41 0.23 0.26 -0.04 4.32 4.35 1z0pA1 THR 17 HG23 -0.21 -0.03 -0.11 -0.04 1.22 0.82 1z0pA1 GLN 18 H -0.76 0.61 -0.02 -0.55 8.47 7.76 1z0pA1 GLN 18 HA -0.48 -0.02 0.44 -0.75 4.36 3.54 1z0pA1 GLN 18 HB2 -1.51 0.13 0.14 -0.04 2.15 0.87 1z0pA1 GLN 18 HB3 -1.11 -0.07 0.05 -0.04 2.02 0.85 1z0pA1 GLN 18 HG2 -2.36 0.29 0.06 -0.04 2.40 0.34 1z0pA1 GLN 18 HG3 -2.05 -0.05 0.01 -0.04 2.39 0.27 1z0pA1 GLN 18 HE21 -0.21 -0.02 -0.01 -0.04 6.97 6.70 1z0pA1 GLN 18 HE22 -0.30 -0.01 0.02 -0.04 7.69 7.36 1z0pA1 ILE 19 H -0.32 0.54 -0.27 -0.55 8.25 7.65 1z0pA1 ILE 19 HA -0.04 -0.01 0.43 -0.75 4.18 3.81 1z0pA1 ILE 19 HB -0.10 0.19 0.18 -0.04 1.89 2.12 1z0pA1 ILE 19 HG12 0.07 -0.06 -0.02 -0.04 1.49 1.44 1z0pA1 ILE 19 HG13 -0.07 0.18 0.00 -0.04 1.21 1.28 1z0pA1 ILE 19 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.75 1z0pA1 ILE 19 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 1z0pA1 GLN 20 H -0.14 0.52 -0.08 -0.55 8.47 8.22 1z0pA1 GLN 20 HA -0.07 -0.00 0.43 -0.75 4.36 3.97 1z0pA1 GLN 20 HB2 -0.12 0.15 0.22 -0.04 2.15 2.37 1z0pA1 GLN 20 HB3 -0.08 -0.06 0.03 -0.04 2.02 1.87 1z0pA1 GLN 20 HG2 -0.06 -0.06 0.05 -0.04 2.40 2.30 1z0pA1 GLN 20 HG3 -0.08 0.16 0.12 -0.04 2.39 2.55 1z0pA1 GLN 20 HE21 -0.06 -0.04 -0.04 -0.04 6.97 6.79 1z0pA1 GLN 20 HE22 -0.07 0.05 -0.08 -0.04 7.69 7.55 1z0pA1 VAL 21 H -0.17 0.69 -0.06 -0.55 8.24 8.16 1z0pA1 VAL 21 HA -0.11 -0.01 0.41 -0.75 4.13 3.66 1z0pA1 VAL 21 HB -0.19 0.09 0.22 -0.04 2.12 2.19 1z0pA1 VAL 21 HG13 -0.11 -0.02 -0.11 -0.04 0.97 0.69 1z0pA1 VAL 21 HG23 -0.14 0.04 0.03 -0.04 0.95 0.84 1z0pA1 ASN 22 H -0.10 0.75 -0.06 -0.55 8.53 8.57 1z0pA1 ASN 22 HA -0.18 -0.02 0.52 -0.75 4.76 4.32 1z0pA1 ASN 22 HB2 0.03 0.10 0.15 -0.04 2.88 3.12 1z0pA1 ASN 22 HB3 0.05 0.01 0.11 -0.04 2.79 2.91 1z0pA1 ASN 22 HD21 0.11 -0.09 0.02 -0.04 7.03 7.03 1z0pA1 ASN 22 HD22 -0.02 0.54 0.09 -0.04 7.74 8.31 1z0pA1 GLN 23 H -0.06 0.64 -0.15 -0.55 8.47 8.36 1z0pA1 GLN 23 HA -0.02 -0.00 0.45 -0.75 4.36 4.03 1z0pA1 GLN 23 HB2 -0.04 0.12 0.21 -0.04 2.15 2.40 1z0pA1 GLN 23 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.92 1z0pA1 GLN 23 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.33 1z0pA1 GLN 23 HG3 -0.02 0.18 0.10 -0.04 2.39 2.62 1z0pA1 GLN 23 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1z0pA1 GLN 23 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1z0pA1 LEU 24 H -0.07 0.56 -0.10 -0.55 8.37 8.21 1z0pA1 LEU 24 HA -0.03 0.04 0.47 -0.75 4.35 4.07 1z0pA1 LEU 24 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 1z0pA1 LEU 24 HB3 -0.08 0.12 0.15 -0.04 1.64 1.79 1z0pA1 LEU 24 HG -0.05 -0.02 -0.18 -0.04 1.64 1.34 1z0pA1 LEU 24 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 1z0pA1 LEU 24 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 1z0pA1 ALA 25 H -0.19 0.49 -0.04 -0.55 8.40 8.11 1z0pA1 ALA 25 HA -0.18 0.02 0.42 -0.75 4.34 3.85 1z0pA1 ALA 25 HB3 -0.82 0.02 0.11 -0.04 1.41 0.68 1z0pA1 MET 26 H -0.12 0.65 -0.21 -0.55 8.47 8.24 1z0pA1 MET 26 HA 0.21 -0.05 0.45 -0.75 4.52 4.37 1z0pA1 MET 26 HB2 -0.02 0.33 0.17 -0.04 2.15 2.60 1z0pA1 MET 26 HB3 0.02 0.09 0.18 -0.04 2.03 2.28 1z0pA1 MET 26 HG2 -0.11 -0.04 -0.03 -0.04 2.63 2.41 1z0pA1 MET 26 HG3 -0.38 -0.03 0.08 -0.04 2.56 2.19 1z0pA1 MET 26 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.06 1z0pA1 ALA 27 H 0.04 0.74 -0.01 -0.55 8.40 8.62 1z0pA1 ALA 27 HA 0.13 0.00 0.43 -0.75 4.34 4.15 1z0pA1 ALA 27 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 1z0pA1 THR 28 H 0.03 0.64 -0.22 -0.55 8.28 8.17 1z0pA1 THR 28 HA 0.03 0.02 0.43 -0.75 4.39 4.11 1z0pA1 THR 28 HB -0.00 0.08 0.20 -0.04 4.32 4.55 1z0pA1 THR 28 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.07 1z0pA1 SER 29 H 0.13 0.61 -0.06 -0.55 8.46 8.59 1z0pA1 SER 29 HA 0.09 0.02 0.60 -0.75 4.49 4.46 1z0pA1 SER 29 HB2 0.18 -0.05 0.11 -0.04 3.95 4.15 1z0pA1 SER 29 HB3 0.22 -0.01 0.11 -0.04 3.93 4.21 1z0pA1 GLN 30 H 0.26 0.69 0.06 -0.55 8.47 8.95 1z0pA1 GLN 30 HA -0.16 -0.11 0.29 -0.75 4.36 3.63 1z0pA1 GLN 30 HB2 -0.14 -0.06 0.12 -0.04 2.15 2.02 1z0pA1 GLN 30 HB3 0.13 0.13 0.14 -0.04 2.02 2.38 1z0pA1 GLN 30 HG2 -0.07 0.07 -0.36 -0.04 2.40 2.00 1z0pA1 GLN 30 HG3 -0.32 -0.06 0.00 -0.04 2.39 1.97 1z0pA1 GLN 30 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.87 1z0pA1 GLN 30 HE22 -0.18 -0.00 -0.02 -0.04 7.69 7.44 1z0pA1 GLU 31 H 0.04 0.24 -0.89 -0.55 8.60 7.45 1z0pA1 GLU 31 HA -0.00 -0.03 0.31 -0.75 4.29 3.81 1z0pA1 GLU 31 HB2 0.02 0.11 0.16 -0.04 2.09 2.34 1z0pA1 GLU 31 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 1z0pA1 GLU 31 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 1z0pA1 GLU 31 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.20 1z0pA1 VAL 32 H 0.02 0.29 -0.03 -0.55 8.24 7.97 1z0pA1 VAL 32 HA 0.00 0.01 0.41 -0.75 4.13 3.80 1z0pA1 VAL 32 HB 0.02 -0.06 0.22 -0.04 2.12 2.26 1z0pA1 VAL 32 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 1z0pA1 VAL 32 HG23 0.02 0.02 0.12 -0.04 0.95 1.07 1z0pA1 ALA 33 H -0.01 0.27 -0.10 -0.55 8.40 8.02 1z0pA1 ALA 33 HA -0.03 0.10 0.49 -0.75 4.34 4.15 1z0pA1 ALA 33 HB3 -0.03 -0.04 -0.05 -0.04 1.41 1.25 1z0pA1 ASP 38 HA 0.01 -0.01 0.49 -0.75 4.63 4.37 1z0pA1 ASP 38 HB2 -0.00 0.05 0.13 -0.04 2.71 2.85 1z0pA1 ASP 38 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 1z0pA1 GLU 39 H 0.00 0.27 0.14 -0.55 8.60 8.46 1z0pA1 GLU 39 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1z0pA1 GLU 39 HB2 0.00 0.05 0.13 -0.04 2.09 2.24 1z0pA1 GLU 39 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1z0pA1 GLU 39 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 1z0pA1 GLU 39 HG3 0.00 0.03 0.04 -0.04 2.34 2.38 1z0pA1 ARG 40 H 0.01 0.19 -0.17 -0.55 8.46 7.94 1z0pA1 ARG 40 HA 0.01 0.07 0.37 -0.75 4.34 4.03 1z0pA1 ARG 40 HB2 0.02 0.02 0.09 -0.04 1.90 1.98 1z0pA1 ARG 40 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 1z0pA1 ARG 40 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 1z0pA1 ARG 40 HG3 0.01 0.07 0.04 -0.04 1.67 1.75 1z0pA1 ARG 40 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1z0pA1 ARG 40 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1z0pA1 ALA 41 H 0.02 0.20 -0.15 -0.55 8.40 7.93 1z0pA1 ALA 41 HA 0.07 0.04 0.41 -0.75 4.34 4.11 1z0pA1 ALA 41 HB3 0.03 0.06 0.11 -0.04 1.41 1.57 1z0pA1 LYS 42 H 0.03 0.38 -0.34 -0.55 8.42 7.93 1z0pA1 LYS 42 HA 0.08 0.05 0.48 -0.75 4.32 4.18 1z0pA1 LYS 42 HB2 0.00 0.06 0.02 -0.04 1.87 1.92 1z0pA1 LYS 42 HB3 0.02 0.07 0.07 -0.04 1.79 1.92 1z0pA1 LYS 42 HG2 0.05 -0.01 -0.13 -0.04 1.46 1.33 1z0pA1 LYS 42 HG3 0.07 -0.05 0.06 -0.04 1.46 1.49 1z0pA1 LYS 42 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1z0pA1 LYS 42 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1z0pA1 LYS 42 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 1z0pA1 LYS 42 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1z0pA1 ASP 43 H 0.02 0.70 -0.04 -0.55 8.40 8.53 1z0pA1 ASP 43 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1z0pA1 ASP 43 HB2 -0.01 0.10 0.17 -0.04 2.71 2.93 1z0pA1 ASP 43 HB3 -0.03 -0.06 0.02 -0.04 2.70 2.60 1z0pA1 ALA 44 H 0.01 0.61 -0.16 -0.55 8.40 8.30 1z0pA1 ALA 44 HA -0.30 0.00 0.43 -0.75 4.34 3.72 1z0pA1 ALA 44 HB3 0.05 0.02 0.09 -0.04 1.41 1.54 1z0pA1 PHE 45 H 0.19 0.61 -0.09 -0.55 8.34 8.50 1z0pA1 PHE 45 HA 0.14 -0.01 0.47 -0.75 4.62 4.47 1z0pA1 PHE 45 HB2 0.05 0.01 0.13 -0.04 3.15 3.30 1z0pA1 PHE 45 HB3 0.01 0.12 0.21 -0.04 3.06 3.36 1z0pA1 PHE 45 HD2 0.04 0.08 0.01 -0.04 7.28 7.37 1z0pA1 PHE 45 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1z0pA1 PHE 45 HZ 0.02 0.00 -0.02 -0.04 7.32 7.29 1z0pA1 ILE 46 H 0.11 0.66 -0.17 -0.55 8.25 8.30 1z0pA1 ILE 46 HA -0.07 -0.01 0.40 -0.75 4.18 3.74 1z0pA1 ILE 46 HB -0.00 0.14 0.17 -0.04 1.89 2.16 1z0pA1 ILE 46 HG12 0.13 -0.06 0.03 -0.04 1.49 1.55 1z0pA1 ILE 46 HG13 0.17 0.23 0.10 -0.04 1.21 1.67 1z0pA1 ILE 46 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1z0pA1 ILE 46 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 1z0pA1 ARG 47 H -0.18 0.55 -0.15 -0.55 8.46 8.14 1z0pA1 ARG 47 HA -0.13 -0.01 0.43 -0.75 4.34 3.88 1z0pA1 ARG 47 HB2 -0.23 0.08 0.16 -0.04 1.90 1.87 1z0pA1 ARG 47 HB3 -0.65 0.13 0.23 -0.04 1.80 1.46 1z0pA1 ARG 47 HG2 -0.22 -0.03 -0.13 -0.04 1.67 1.26 1z0pA1 ARG 47 HG3 -0.12 -0.04 0.04 -0.04 1.67 1.52 1z0pA1 ARG 47 HD2 -0.27 -0.01 -0.00 -0.04 3.22 2.89 1z0pA1 ARG 47 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1z0pA1 TYR 48 H -0.39 0.66 -0.04 -0.55 8.29 7.97 1z0pA1 TYR 48 HA -0.04 -0.00 0.51 -0.75 4.56 4.27 1z0pA1 TYR 48 HB2 -0.14 0.08 0.17 -0.04 3.06 3.14 1z0pA1 TYR 48 HB3 -0.07 0.01 0.11 -0.04 2.98 2.99 1z0pA1 TYR 48 HD2 0.01 -0.02 -0.16 -0.04 7.15 6.94 1z0pA1 TYR 48 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 1z0pA1 GLU 49 H -0.28 0.82 0.04 -0.55 8.60 8.64 1z0pA1 GLU 49 HA -0.14 -0.01 0.48 -0.75 4.29 3.87 1z0pA1 GLU 49 HB2 -0.86 0.06 0.13 -0.04 2.09 1.39 1z0pA1 GLU 49 HB3 -0.33 0.06 0.10 -0.04 1.99 1.77 1z0pA1 GLU 49 HG2 -0.14 -0.05 0.08 -0.04 2.34 2.19 1z0pA1 GLU 49 HG3 -0.18 0.01 0.01 -0.04 2.34 2.13 1z0pA1 SER 50 H -0.10 0.57 -0.30 -0.55 8.46 8.07 1z0pA1 SER 50 HA -0.06 0.00 0.43 -0.75 4.49 4.11 1z0pA1 SER 50 HB2 -0.06 0.08 0.15 -0.04 3.95 4.07 1z0pA1 SER 50 HB3 -0.06 0.15 0.17 -0.04 3.93 4.15 1z0pA1 LYS 51 H -0.02 0.44 -0.14 -0.55 8.42 8.14 1z0pA1 LYS 51 HA -0.17 0.02 0.51 -0.75 4.32 3.92 1z0pA1 LYS 51 HB2 0.12 0.13 0.22 -0.04 1.87 2.30 1z0pA1 LYS 51 HB3 0.18 -0.06 0.02 -0.04 1.79 1.89 1z0pA1 LYS 51 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 1z0pA1 LYS 51 HG3 0.03 0.19 0.10 -0.04 1.46 1.74 1z0pA1 LYS 51 HD2 0.19 0.00 -0.00 -0.04 1.69 1.84 1z0pA1 LYS 51 HD3 0.24 -0.03 0.01 -0.04 1.68 1.86 1z0pA1 LYS 51 HE2 0.15 -0.02 -0.01 -0.04 2.99 3.07 1z0pA1 LYS 51 HE3 0.12 -0.02 0.00 -0.04 2.99 3.05 1z0pA1 LEU 52 H 0.03 0.62 -0.05 -0.55 8.37 8.41 1z0pA1 LEU 52 HA 0.16 -0.02 0.38 -0.75 4.35 4.13 1z0pA1 LEU 52 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 1z0pA1 LEU 52 HB3 -0.01 0.12 0.17 -0.04 1.64 1.88 1z0pA1 LEU 52 HG 0.03 -0.03 -0.11 -0.04 1.64 1.49 1z0pA1 LEU 52 HD13 0.04 -0.01 0.08 -0.04 0.93 0.99 1z0pA1 LEU 52 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1z0pA1 ASP 53 H -0.02 0.62 -0.22 -0.55 8.40 8.24 1z0pA1 ASP 53 HA 0.03 -0.02 0.39 -0.75 4.63 4.27 1z0pA1 ASP 53 HB2 -0.02 0.07 0.15 -0.04 2.71 2.88 1z0pA1 ASP 53 HB3 -0.04 0.19 0.18 -0.04 2.70 2.99 1z0pA1 ALA 54 H -0.10 0.45 -0.18 -0.55 8.40 8.04 1z0pA1 ALA 54 HA -0.02 0.01 0.47 -0.75 4.34 4.05 1z0pA1 ALA 54 HB3 -0.23 0.02 0.13 -0.04 1.41 1.30 1z0pA1 TYR 55 H -0.10 0.61 -0.07 -0.55 8.29 8.18 1z0pA1 TYR 55 HA 0.14 -0.01 0.52 -0.75 4.56 4.45 1z0pA1 TYR 55 HB2 0.00 0.09 0.12 -0.04 3.06 3.24 1z0pA1 TYR 55 HB3 0.00 -0.02 0.03 -0.04 2.98 2.95 1z0pA1 TYR 55 HD2 0.08 -0.02 -0.14 -0.04 7.15 7.03 1z0pA1 TYR 55 HE2 0.24 -0.02 -0.04 -0.04 6.85 6.99 1z0pA1 GLU 56 H 0.14 0.82 -0.00 -0.55 8.60 9.02 1z0pA1 GLU 56 HA 0.10 -0.01 0.44 -0.75 4.29 4.06 1z0pA1 GLU 56 HB2 0.09 0.13 0.16 -0.04 2.09 2.43 1z0pA1 GLU 56 HB3 0.07 -0.05 0.00 -0.04 1.99 1.98 1z0pA1 GLU 56 HG2 0.07 0.14 0.03 -0.04 2.34 2.54 1z0pA1 GLU 56 HG3 0.05 -0.04 -0.04 -0.04 2.34 2.27 1z0pA1 PHE 57 H 0.23 0.49 -0.25 -0.55 8.34 8.25 1z0pA1 PHE 57 HA 0.00 0.03 0.44 -0.75 4.62 4.33 1z0pA1 PHE 57 HB2 -0.00 0.07 0.16 -0.04 3.15 3.33 1z0pA1 PHE 57 HB3 0.01 0.16 0.18 -0.04 3.06 3.37 1z0pA1 PHE 57 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.18 1z0pA1 PHE 57 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 1z0pA1 PHE 57 HZ -0.05 0.03 -0.01 -0.04 7.32 7.25 1z0pA1 LEU 58 H 0.24 0.46 -0.12 -0.55 8.37 8.40 1z0pA1 LEU 58 HA -0.01 0.00 0.46 -0.75 4.35 4.04 1z0pA1 LEU 58 HB2 0.32 0.15 0.18 -0.04 1.64 2.24 1z0pA1 LEU 58 HB3 0.23 -0.08 0.06 -0.04 1.64 1.80 1z0pA1 LEU 58 HG 0.26 0.30 0.12 -0.04 1.64 2.28 1z0pA1 LEU 58 HD13 0.45 -0.03 -0.01 -0.04 0.93 1.31 1z0pA1 LEU 58 HD23 0.20 -0.02 0.02 -0.04 0.89 1.05 1z0pA1 LEU 59 H 0.12 0.50 -0.32 -0.55 8.37 8.12 1z0pA1 LEU 59 HA 0.28 -0.03 0.44 -0.75 4.35 4.28 1z0pA1 LEU 59 HB2 0.10 0.14 0.20 -0.04 1.64 2.03 1z0pA1 LEU 59 HB3 0.04 0.06 0.01 -0.04 1.64 1.71 1z0pA1 LEU 59 HG 0.05 -0.04 0.05 -0.04 1.64 1.66 1z0pA1 LEU 59 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 1z0pA1 LEU 59 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1z0pA1 GLY 60 H -0.12 0.43 -0.38 -0.55 8.43 7.82 1z0pA1 GLY 60 HA2 -0.10 0.01 0.50 -0.51 4.01 3.92 1z0pA1 GLY 60 HA3 -0.26 0.12 0.36 -0.51 4.01 3.71 1z0pA1 LYS 61 H -0.33 0.30 -0.10 -0.55 8.42 7.73 1z0pA1 LYS 61 HA -0.42 0.15 0.49 -0.75 4.32 3.79 1z0pA1 LYS 61 HB2 -0.45 0.12 0.19 -0.04 1.87 1.69 1z0pA1 LYS 61 HB3 -0.50 -0.08 0.06 -0.04 1.79 1.23 1z0pA1 LYS 61 HG2 -0.58 0.08 0.07 -0.04 1.46 0.99 1z0pA1 LYS 61 HG3 -0.52 -0.08 0.03 -0.04 1.46 0.85 1z0pA1 LYS 61 HD2 -1.46 0.08 0.10 -0.04 1.69 0.37 1z0pA1 LYS 61 HD3 -0.66 -0.01 -0.00 -0.04 1.68 0.97 1z0pA1 LYS 61 HE2 -0.73 -0.05 -0.02 -0.04 2.99 2.15 1z0pA1 LYS 61 HE3 -0.56 -0.13 -0.04 -0.04 2.99 2.22 1z0pA1 PHE 62 H -0.09 0.46 -0.17 -0.55 8.34 7.98 1z0pA1 PHE 62 HA 0.06 0.01 0.53 -0.75 4.62 4.46 1z0pA1 PHE 62 HB2 -0.01 0.15 0.15 -0.04 3.15 3.40 1z0pA1 PHE 62 HB3 0.05 -0.05 0.07 -0.04 3.06 3.10 1z0pA1 PHE 62 HD2 -0.02 0.02 0.01 -0.04 7.28 7.24 1z0pA1 PHE 62 HE2 -0.16 -0.03 -0.02 -0.04 7.38 7.12 1z0pA1 PHE 62 HZ -1.16 -0.04 -0.12 -0.04 7.32 5.96 1z0pA1 ASP 63 H 0.03 0.37 -0.42 -0.55 8.40 7.83 1z0pA1 ASP 63 HA 0.05 0.00 0.45 -0.75 4.63 4.38 1z0pA1 ASP 63 HB2 -0.04 0.29 0.24 -0.04 2.71 3.16 1z0pA1 ASP 63 HB3 -0.02 -0.08 0.05 -0.04 2.70 2.61 1z0pA1 ASN 64 H -0.06 0.38 -0.22 -0.55 8.53 8.08 1z0pA1 ASN 64 HA -0.03 -0.03 0.33 -0.75 4.76 4.27 1z0pA1 ASN 64 HB2 -0.12 0.22 0.18 -0.04 2.88 3.11 1z0pA1 ASN 64 HB3 -0.03 0.08 -0.22 -0.04 2.79 2.57 1z0pA1 ASN 64 HD21 -0.15 0.48 -0.20 -0.04 7.03 7.11 1z0pA1 ASN 64 HD22 -0.20 0.12 0.06 -0.04 7.74 7.69 1z0pA1 TYR 65 H 0.13 0.38 -0.24 -0.55 8.29 8.01 1z0pA1 TYR 65 HA 0.02 0.07 0.39 -0.75 4.56 4.28 1z0pA1 TYR 65 HB2 0.04 -0.01 0.11 -0.04 3.06 3.16 1z0pA1 TYR 65 HB3 0.11 0.16 0.21 -0.04 2.98 3.42 1z0pA1 TYR 65 HD2 0.10 0.04 -0.01 -0.04 7.15 7.23 1z0pA1 TYR 65 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.80 1z0pA1 LYS 66 H 0.09 0.62 -0.05 -0.55 8.42 8.52 1z0pA1 LYS 66 HA -0.26 -0.02 0.38 -0.75 4.32 3.67 1z0pA1 LYS 66 HB2 0.01 0.10 0.12 -0.04 1.87 2.06 1z0pA1 LYS 66 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.77 1z0pA1 LYS 66 HG2 0.06 -0.07 0.05 -0.04 1.46 1.45 1z0pA1 LYS 66 HG3 0.19 0.20 0.12 -0.04 1.46 1.92 1z0pA1 LYS 66 HD2 0.03 -0.04 0.01 -0.04 1.69 1.66 1z0pA1 LYS 66 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.65 1z0pA1 LYS 66 HE2 0.12 0.08 -0.33 -0.04 2.99 2.82 1z0pA1 LYS 66 HE3 0.04 0.01 -0.01 -0.04 2.99 3.00 1z0pA1 ASN 67 H -0.05 0.26 -0.84 -0.55 8.53 7.35 1z0pA1 ASN 67 HA -0.05 0.11 0.81 -0.75 4.76 4.87 1z0pA1 ASN 67 HB2 -0.03 0.10 0.13 -0.04 2.88 3.03 1z0pA1 ASN 67 HB3 -0.03 -0.10 0.11 -0.04 2.79 2.73 1z0pA1 ASN 67 HD21 -0.02 -0.12 -0.04 -0.04 7.03 6.81 1z0pA1 ASN 67 HD22 -0.02 0.83 0.05 -0.04 7.74 8.56 1z0pA1 GLY 68 H -0.11 0.50 -0.06 -0.55 8.43 8.20 1z0pA1 GLY 68 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.77 1z0pA1 GLY 68 HA3 -0.04 0.03 0.56 -0.51 4.01 4.05 1z0pA1 LYS 69 H -0.01 0.35 -0.20 -0.55 8.42 8.01 1z0pA1 LYS 69 HA 0.02 0.02 0.48 -0.75 4.32 4.08 1z0pA1 LYS 69 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 1z0pA1 LYS 69 HB3 0.02 -0.06 0.03 -0.04 1.79 1.73 1z0pA1 LYS 69 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.34 1z0pA1 LYS 69 HG3 -0.01 0.06 -0.10 -0.04 1.46 1.38 1z0pA1 LYS 69 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 1z0pA1 LYS 69 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.48 1z0pA1 LYS 69 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1z0pA1 LYS 69 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1z0pA1 ALA 70 H 0.07 0.04 0.12 -0.55 8.40 8.09 1z0pA1 ALA 70 HA 0.05 0.10 0.42 -0.75 4.34 4.15 1z0pA1 ALA 70 HB3 0.04 -0.02 0.09 -0.04 1.41 1.49 1z0pA1 PHE 71 H 0.11 0.08 0.14 -0.55 8.34 8.12 1z0pA1 PHE 71 HA -0.03 0.17 0.38 -0.75 4.62 4.38 1z0pA1 PHE 71 HB2 -0.06 0.01 0.13 -0.04 3.15 3.18 1z0pA1 PHE 71 HB3 -0.08 -0.09 0.15 -0.04 3.06 2.99 1z0pA1 PHE 71 HD2 -0.06 -0.01 -0.10 -0.04 7.28 7.07 1z0pA1 PHE 71 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.21 1z0pA1 PHE 71 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1z0pA1 HIS 72 H 0.10 -0.01 -0.08 -0.55 8.41 7.87 1z0pA1 HIS 72 HA -0.01 0.11 0.34 -0.75 4.63 4.32 1z0pA1 HIS 72 HB2 0.07 0.03 0.05 -0.04 3.26 3.37 1z0pA1 HIS 72 HB3 0.15 -0.03 0.07 -0.04 3.20 3.35 1z0pA1 HIS 72 HD2 0.05 0.01 -0.02 -0.04 6.97 6.97 1z0pA1 HIS 72 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1z0pA1 ASP 73 H 0.26 0.07 -0.63 -0.55 8.40 7.56 1z0pA1 ASP 73 HA -0.07 -0.03 0.33 -0.75 4.63 4.10 1z0pA1 ASP 73 HB2 0.02 0.21 -0.07 -0.04 2.71 2.82 1z0pA1 ASP 73 HB3 -0.02 0.06 -0.06 -0.04 2.70 2.64 1z0pA1 ILE 74 H -0.06 0.04 0.13 -0.55 8.25 7.81 1z0pA1 ILE 74 HA -0.10 0.21 0.74 -0.75 4.18 4.28 1z0pA1 ILE 74 HB -0.03 -0.01 0.07 -0.04 1.89 1.88 1z0pA1 ILE 74 HG12 -0.02 -0.10 -0.02 -0.04 1.49 1.31 1z0pA1 ILE 74 HG13 -0.04 0.19 -0.32 -0.04 1.21 0.99 1z0pA1 ILE 74 HG23 -0.04 -0.03 0.11 -0.04 0.93 0.93 1z0pA1 ILE 74 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.81 1z0pA1 PRO 75 HA -0.07 0.01 0.33 -0.51 4.44 4.20 1z0pA1 PRO 75 HB2 -0.10 -0.01 -0.03 -0.04 2.28 2.10 1z0pA1 PRO 75 HB3 -0.10 0.04 0.14 -0.04 2.02 2.06 1z0pA1 PRO 75 HG2 -0.27 -0.06 0.04 -0.04 2.03 1.69 1z0pA1 PRO 75 HG3 -0.22 0.18 -0.05 -0.04 2.03 1.90 1z0pA1 PRO 75 HD2 -0.14 0.03 0.17 -0.04 3.68 3.70 1z0pA1 PRO 75 HD3 -0.20 0.36 0.31 -0.04 3.65 4.08 1z0pA1 ASP 76 H -0.04 0.10 0.13 -0.55 8.40 8.04 1z0pA1 ASP 76 HA -0.03 0.13 0.67 -0.75 4.63 4.65 1z0pA1 ASP 76 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.69 1z0pA1 ASP 76 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 1z0pA1 GLU 77 H -0.02 0.18 0.05 -0.55 8.60 8.27 1z0pA1 GLU 77 HA -0.01 0.25 0.69 -0.75 4.29 4.47 1z0pA1 GLU 77 HB2 -0.01 0.00 0.03 -0.04 2.09 2.08 1z0pA1 GLU 77 HB3 -0.01 0.08 -0.17 -0.04 1.99 1.84 1z0pA1 GLU 77 HG2 -0.01 0.02 0.03 -0.04 2.34 2.33 1z0pA1 GLU 77 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32