============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 11 0.840 25.218 40.004 12.177 -99.200 -91.000 HIS 14 0.900 26.846 28.674 12.525 -99.200 -91.000 TYR 27 0.840 20.599 43.639 15.792 -99.200 -91.000 PHE 31 1.000 13.609 50.137 12.909 -99.200 -91.000 HIS 32 0.900 9.584 55.942 17.323 -99.200 -91.000 HIS 35 0.900 6.422 51.112 6.792 -99.200 -91.000 PHE 57 1.000 9.175 49.509 23.191 -99.200 -91.000 TRP 61 1.040 11.112 56.064 24.834 -99.200 -91.000 TRP6 61 1.020 9.616 54.655 26.000 -99.200 -91.000 PHE 63 1.000 9.256 50.653 17.721 -99.200 -91.000 TYR 64 0.840 15.421 44.978 19.558 -99.200 -91.000 HIS 68 0.900 16.278 35.010 10.317 -99.200 -91.000 PHE 71 1.000 25.355 33.650 3.104 -99.200 -91.000 TYR 79 0.840 25.227 36.435 -0.820 -99.200 -91.000 HIS 85 0.900 12.788 54.693 9.736 -99.200 -91.000 TYR 95 0.840 26.906 46.572 -1.755 -99.200 -91.000 TRP 96 1.040 28.694 38.963 4.655 -99.200 -91.000 TRP6 96 1.020 29.623 37.168 3.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjzE1 MET 0 HA -0.01 -0.08 0.21 -0.75 4.52 3.89 1rjzE1 MET 0 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.10 1rjzE1 MET 0 HB3 0.01 0.03 -0.14 -0.04 2.03 1.88 1rjzE1 MET 0 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.59 1rjzE1 MET 0 HG3 -0.00 -0.01 0.00 -0.04 2.56 2.51 1rjzE1 MET 0 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1rjzE1 ILE 1 H 0.01 0.23 0.14 -0.55 8.25 8.08 1rjzE1 ILE 1 HA 0.01 0.15 0.70 -0.75 4.18 4.28 1rjzE1 ILE 1 HB -0.09 -0.05 -0.06 -0.04 1.89 1.65 1rjzE1 ILE 1 HG12 -0.04 -0.01 -0.66 -0.04 1.49 0.74 1rjzE1 ILE 1 HG13 -0.06 -0.05 -0.11 -0.04 1.21 0.95 1rjzE1 ILE 1 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1rjzE1 ILE 1 HD13 -0.01 0.03 0.09 -0.04 0.88 0.95 1rjzE1 GLN 2 H 0.05 0.22 0.10 -0.55 8.47 8.30 1rjzE1 GLN 2 HA 0.18 0.39 0.82 -0.75 4.36 5.00 1rjzE1 GLN 2 HB2 0.08 -0.05 0.04 -0.04 2.15 2.19 1rjzE1 GLN 2 HB3 0.15 -0.01 -0.02 -0.04 2.02 2.11 1rjzE1 GLN 2 HG2 0.09 0.13 0.05 -0.04 2.40 2.63 1rjzE1 GLN 2 HG3 0.05 -0.12 -0.51 -0.04 2.39 1.78 1rjzE1 GLN 2 HE21 0.02 0.17 -0.11 -0.04 6.97 7.00 1rjzE1 GLN 2 HE22 0.04 -0.05 -0.08 -0.04 7.69 7.57 1rjzE1 LYS 3 H 0.25 0.35 0.27 -0.55 8.42 8.75 1rjzE1 LYS 3 HA 0.11 0.11 0.94 -0.75 4.32 4.71 1rjzE1 LYS 3 HB2 0.18 -0.11 0.00 -0.04 1.87 1.90 1rjzE1 LYS 3 HB3 0.11 0.18 0.08 -0.04 1.79 2.11 1rjzE1 LYS 3 HG2 0.08 0.02 -0.11 -0.04 1.46 1.41 1rjzE1 LYS 3 HG3 0.11 -0.07 -0.20 -0.04 1.46 1.25 1rjzE1 LYS 3 HD2 0.08 0.00 -0.09 -0.04 1.69 1.64 1rjzE1 LYS 3 HD3 0.12 -0.05 -0.18 -0.04 1.68 1.53 1rjzE1 LYS 3 HE2 0.07 0.15 -0.00 -0.04 2.99 3.17 1rjzE1 LYS 3 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1rjzE1 THR 4 H 0.09 0.10 0.17 -0.55 8.28 8.09 1rjzE1 THR 4 HA 0.11 0.05 0.55 -0.75 4.39 4.34 1rjzE1 THR 4 HB 0.06 -0.05 0.15 -0.04 4.32 4.45 1rjzE1 THR 4 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 1rjzE1 PRO 5 HA 0.13 0.19 0.21 -0.51 4.44 4.46 1rjzE1 PRO 5 HB2 -0.05 -0.04 -0.09 -0.04 2.28 2.07 1rjzE1 PRO 5 HB3 -0.12 0.01 -0.08 -0.04 2.02 1.79 1rjzE1 PRO 5 HG2 -0.19 -0.03 -0.04 -0.04 2.03 1.73 1rjzE1 PRO 5 HG3 -0.48 0.06 0.01 -0.04 2.03 1.57 1rjzE1 PRO 5 HD2 0.03 0.06 0.12 -0.04 3.68 3.85 1rjzE1 PRO 5 HD3 0.04 0.14 0.27 -0.04 3.65 4.05 1rjzE1 GLN 6 H 0.09 0.84 0.36 -0.55 8.47 9.22 1rjzE1 GLN 6 HA 0.05 0.12 0.87 -0.75 4.36 4.64 1rjzE1 GLN 6 HB2 0.04 -0.10 0.08 -0.04 2.15 2.12 1rjzE1 GLN 6 HB3 0.04 -0.01 0.01 -0.04 2.02 2.03 1rjzE1 GLN 6 HG2 0.05 0.14 -0.06 -0.04 2.40 2.50 1rjzE1 GLN 6 HG3 0.04 -0.09 -0.03 -0.04 2.39 2.27 1rjzE1 GLN 6 HE21 0.04 -0.10 -0.07 -0.04 6.97 6.81 1rjzE1 GLN 6 HE22 0.05 0.32 -0.09 -0.04 7.69 7.93 1rjzE1 ILE 7 H 0.05 0.17 0.13 -0.55 8.25 8.06 1rjzE1 ILE 7 HA 0.07 0.45 1.18 -0.75 4.18 5.13 1rjzE1 ILE 7 HB 0.06 -0.03 -0.08 -0.04 1.89 1.79 1rjzE1 ILE 7 HG12 0.01 0.01 -0.32 -0.04 1.49 1.15 1rjzE1 ILE 7 HG13 0.03 0.02 -0.26 -0.04 1.21 0.96 1rjzE1 ILE 7 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.78 1rjzE1 ILE 7 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.65 1rjzE1 GLN 8 H 0.18 0.40 0.27 -0.55 8.47 8.77 1rjzE1 GLN 8 HA 0.18 0.11 0.70 -0.75 4.36 4.60 1rjzE1 GLN 8 HB2 0.36 0.01 0.01 -0.04 2.15 2.50 1rjzE1 GLN 8 HB3 0.37 -0.01 -0.08 -0.04 2.02 2.26 1rjzE1 GLN 8 HG2 0.12 0.03 0.11 -0.04 2.40 2.62 1rjzE1 GLN 8 HG3 0.14 0.04 -0.24 -0.04 2.39 2.29 1rjzE1 GLN 8 HE21 -0.11 -0.01 -0.04 -0.04 6.97 6.76 1rjzE1 GLN 8 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1rjzE1 VAL 9 H 0.26 0.23 0.10 -0.55 8.24 8.28 1rjzE1 VAL 9 HA 0.04 0.40 1.11 -0.75 4.13 4.93 1rjzE1 VAL 9 HB 0.23 -0.01 -0.04 -0.04 2.12 2.25 1rjzE1 VAL 9 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 1rjzE1 VAL 9 HG23 0.06 0.01 -0.19 -0.04 0.95 0.78 1rjzE1 TYR 10 H -0.42 0.52 0.22 -0.55 8.29 8.06 1rjzE1 TYR 10 HA 0.48 0.09 0.70 -0.75 4.56 5.08 1rjzE1 TYR 10 HB2 0.15 0.14 0.03 -0.04 3.06 3.33 1rjzE1 TYR 10 HB3 0.15 0.02 -0.21 -0.04 2.98 2.90 1rjzE1 TYR 10 HD2 0.06 0.07 -0.42 -0.04 7.15 6.81 1rjzE1 TYR 10 HE2 0.01 -0.01 -0.15 -0.04 6.85 6.66 1rjzE1 SER 11 H 0.44 0.18 0.16 -0.55 8.46 8.70 1rjzE1 SER 11 HA -0.08 0.22 0.91 -0.75 4.49 4.79 1rjzE1 SER 11 HB2 0.16 -0.09 0.17 -0.04 3.95 4.14 1rjzE1 SER 11 HB3 0.13 -0.08 0.07 -0.04 3.93 4.01 1rjzE1 ARG 12 H 0.01 0.34 0.38 -0.55 8.46 8.63 1rjzE1 ARG 12 HA -0.05 0.10 0.52 -0.75 4.34 4.16 1rjzE1 ARG 12 HB2 -0.10 -0.00 0.10 -0.04 1.90 1.85 1rjzE1 ARG 12 HB3 -0.06 -0.11 0.18 -0.04 1.80 1.77 1rjzE1 ARG 12 HG2 -0.97 0.03 -0.24 -0.04 1.67 0.45 1rjzE1 ARG 12 HG3 -0.26 0.00 0.06 -0.04 1.67 1.43 1rjzE1 ARG 12 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 1rjzE1 ARG 12 HD3 -0.07 -0.00 -0.04 -0.04 3.22 3.07 1rjzE1 HIS 13 H 0.09 0.05 -0.01 -0.55 8.41 8.00 1rjzE1 HIS 13 HA 0.04 0.21 0.81 -0.75 4.63 4.94 1rjzE1 HIS 13 HB2 0.00 -0.05 -0.00 -0.04 3.26 3.18 1rjzE1 HIS 13 HB3 0.02 0.10 0.05 -0.04 3.20 3.32 1rjzE1 HIS 13 HD2 -0.01 -0.10 -0.07 -0.04 6.97 6.74 1rjzE1 HIS 13 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.65 1rjzE1 PRO 14 HA 0.15 0.11 0.46 -0.51 4.44 4.64 1rjzE1 PRO 14 HB2 0.08 0.00 0.05 -0.04 2.28 2.37 1rjzE1 PRO 14 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 1rjzE1 PRO 14 HG2 0.07 0.00 0.07 -0.04 2.03 2.13 1rjzE1 PRO 14 HG3 0.08 0.05 0.06 -0.04 2.03 2.17 1rjzE1 PRO 14 HD2 0.14 0.08 0.17 -0.04 3.68 4.02 1rjzE1 PRO 14 HD3 0.13 0.13 0.19 -0.04 3.65 4.06 1rjzE1 PRO 15 HA 0.13 0.05 0.45 -0.51 4.44 4.56 1rjzE1 PRO 15 HB2 0.38 -0.02 -0.06 -0.04 2.28 2.53 1rjzE1 PRO 15 HB3 0.64 -0.02 0.11 -0.04 2.02 2.71 1rjzE1 PRO 15 HG2 0.16 0.00 0.11 -0.04 2.03 2.25 1rjzE1 PRO 15 HG3 0.26 -0.00 0.14 -0.04 2.03 2.39 1rjzE1 PRO 15 HD2 0.17 0.09 0.28 -0.04 3.68 4.17 1rjzE1 PRO 15 HD3 0.35 0.12 0.27 -0.04 3.65 4.35 1rjzE1 GLU 16 H 0.03 0.29 0.13 -0.55 8.60 8.51 1rjzE1 GLU 16 HA 0.05 0.09 0.66 -0.75 4.29 4.34 1rjzE1 GLU 16 HB2 0.00 0.03 0.02 -0.04 2.09 2.10 1rjzE1 GLU 16 HB3 0.00 0.01 -0.11 -0.04 1.99 1.86 1rjzE1 GLU 16 HG2 0.02 -0.03 0.03 -0.04 2.34 2.33 1rjzE1 GLU 16 HG3 0.03 0.12 -0.22 -0.04 2.34 2.23 1rjzE1 ASN 17 H 0.05 0.12 0.02 -0.55 8.53 8.18 1rjzE1 ASN 17 HA 0.06 0.23 0.35 -0.75 4.76 4.64 1rjzE1 ASN 17 HB2 0.04 -0.00 0.13 -0.04 2.88 3.01 1rjzE1 ASN 17 HB3 0.05 -0.01 0.00 -0.04 2.79 2.78 1rjzE1 ASN 17 HD21 0.15 0.19 -0.50 -0.04 7.03 6.83 1rjzE1 ASN 17 HD22 0.13 0.01 -0.40 -0.04 7.74 7.44 1rjzE1 GLY 18 H -0.00 0.51 0.28 -0.55 8.43 8.67 1rjzE1 GLY 18 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 1rjzE1 GLY 18 HA3 -0.00 0.11 0.74 -0.51 4.01 4.35 1rjzE1 LYS 19 H -0.05 0.54 0.04 -0.55 8.42 8.40 1rjzE1 LYS 19 HA -0.06 0.19 1.00 -0.75 4.32 4.70 1rjzE1 LYS 19 HB2 -0.04 -0.05 -0.11 -0.04 1.87 1.63 1rjzE1 LYS 19 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.78 1rjzE1 LYS 19 HG2 -0.08 0.20 -0.06 -0.04 1.46 1.47 1rjzE1 LYS 19 HG3 -0.06 -0.05 0.05 -0.04 1.46 1.36 1rjzE1 LYS 19 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1rjzE1 LYS 19 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 1rjzE1 LYS 19 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.84 1rjzE1 LYS 19 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.83 1rjzE1 PRO 20 HA -0.18 0.04 0.46 -0.51 4.44 4.24 1rjzE1 PRO 20 HB2 -0.07 0.00 0.06 -0.04 2.28 2.23 1rjzE1 PRO 20 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 1rjzE1 PRO 20 HG2 -0.05 0.02 0.09 -0.04 2.03 2.04 1rjzE1 PRO 20 HG3 -0.06 0.02 0.06 -0.04 2.03 2.00 1rjzE1 PRO 20 HD2 -0.07 0.08 0.23 -0.04 3.68 3.88 1rjzE1 PRO 20 HD3 -0.06 0.25 0.29 -0.04 3.65 4.09 1rjzE1 ASN 21 H -0.27 0.42 0.42 -0.55 8.53 8.56 1rjzE1 ASN 21 HA -0.02 0.12 0.68 -0.75 4.76 4.79 1rjzE1 ASN 21 HB2 -0.30 0.17 -0.21 -0.04 2.88 2.50 1rjzE1 ASN 21 HB3 -0.48 -0.04 0.02 -0.04 2.79 2.25 1rjzE1 ASN 21 HD21 0.15 0.19 -0.30 -0.04 7.03 7.02 1rjzE1 ASN 21 HD22 -0.00 0.00 -0.17 -0.04 7.74 7.53 1rjzE1 ILE 22 H 0.08 0.10 0.23 -0.55 8.25 8.12 1rjzE1 ILE 22 HA 0.11 0.31 1.10 -0.75 4.18 4.94 1rjzE1 ILE 22 HB -0.00 -0.12 0.16 -0.04 1.89 1.89 1rjzE1 ILE 22 HG12 0.08 -0.09 -0.28 -0.04 1.49 1.16 1rjzE1 ILE 22 HG13 0.02 0.02 -0.08 -0.04 1.21 1.13 1rjzE1 ILE 22 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1rjzE1 ILE 22 HD13 0.05 0.08 -0.06 -0.04 0.88 0.91 1rjzE1 LEU 23 H -0.01 0.61 0.22 -0.55 8.37 8.65 1rjzE1 LEU 23 HA -0.41 0.10 0.79 -0.75 4.35 4.08 1rjzE1 LEU 23 HB2 -1.75 -0.04 -0.08 -0.04 1.64 -0.28 1rjzE1 LEU 23 HB3 -0.59 -0.02 0.02 -0.04 1.64 1.01 1rjzE1 LEU 23 HG -0.58 0.14 -0.23 -0.04 1.64 0.92 1rjzE1 LEU 23 HD13 -1.50 -0.01 -0.19 -0.04 0.93 -0.81 1rjzE1 LEU 23 HD23 -0.97 -0.02 -0.16 -0.04 0.89 -0.29 1rjzE1 ASN 24 H -0.42 0.65 0.31 -0.55 8.53 8.52 1rjzE1 ASN 24 HA -0.15 0.18 0.98 -0.75 4.76 5.03 1rjzE1 ASN 24 HB2 -1.27 0.16 0.11 -0.04 2.88 1.84 1rjzE1 ASN 24 HB3 -0.45 -0.05 -0.06 -0.04 2.79 2.19 1rjzE1 ASN 24 HD21 -0.11 -0.07 -0.14 -0.04 7.03 6.66 1rjzE1 ASN 24 HD22 -0.34 0.17 -0.28 -0.04 7.74 7.24 1rjzE1 CYS 25 H -0.05 0.71 0.30 -0.55 8.50 8.92 1rjzE1 CYS 25 HA -0.00 0.26 0.94 -0.75 4.58 5.02 1rjzE1 CYS 25 HB2 -0.06 -0.02 -0.08 -0.04 2.97 2.77 1rjzE1 CYS 25 HB3 -0.02 -0.00 0.15 -0.04 2.97 3.06 1rjzE1 TYR 26 H 0.30 0.65 0.29 -0.55 8.29 8.97 1rjzE1 TYR 26 HA 0.13 0.17 0.99 -0.75 4.56 5.10 1rjzE1 TYR 26 HB2 0.33 -0.03 0.01 -0.04 3.06 3.33 1rjzE1 TYR 26 HB3 0.25 -0.04 0.14 -0.04 2.98 3.29 1rjzE1 TYR 26 HD2 0.11 0.01 -0.07 -0.04 7.15 7.15 1rjzE1 TYR 26 HE2 0.00 -0.02 -0.14 -0.04 6.85 6.65 1rjzE1 VAL 27 H 0.05 0.61 0.38 -0.55 8.24 8.73 1rjzE1 VAL 27 HA 0.02 0.38 1.14 -0.75 4.13 4.92 1rjzE1 VAL 27 HB 0.09 -0.03 0.11 -0.04 2.12 2.24 1rjzE1 VAL 27 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.68 1rjzE1 VAL 27 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.65 1rjzE1 THR 28 H 0.03 0.68 0.36 -0.55 8.28 8.80 1rjzE1 THR 28 HA 0.06 0.28 1.06 -0.75 4.39 5.03 1rjzE1 THR 28 HB -0.06 -0.10 0.09 -0.04 4.32 4.21 1rjzE1 THR 28 HG23 -0.63 -0.01 -0.26 -0.04 1.22 0.28 1rjzE1 GLN 29 H -0.01 0.15 0.09 -0.55 8.47 8.15 1rjzE1 GLN 29 HA 0.02 -0.05 0.28 -0.75 4.36 3.86 1rjzE1 GLN 29 HB2 0.07 0.23 0.10 -0.04 2.15 2.51 1rjzE1 GLN 29 HB3 0.06 -0.01 0.15 -0.04 2.02 2.18 1rjzE1 GLN 29 HG2 0.02 -0.09 -0.38 -0.04 2.40 1.91 1rjzE1 GLN 29 HG3 0.03 0.03 -0.07 -0.04 2.39 2.34 1rjzE1 GLN 29 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1rjzE1 GLN 29 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.59 1rjzE1 PHE 30 H -0.27 0.25 -0.16 -0.55 8.34 7.61 1rjzE1 PHE 30 HA -0.01 0.40 0.88 -0.75 4.62 5.13 1rjzE1 PHE 30 HB2 -0.82 0.05 -0.00 -0.04 3.15 2.34 1rjzE1 PHE 30 HB3 -0.30 -0.05 -0.15 -0.04 3.06 2.52 1rjzE1 PHE 30 HD2 -0.05 0.11 -0.33 -0.04 7.28 6.97 1rjzE1 PHE 30 HE2 -0.05 0.15 -0.18 -0.04 7.38 7.26 1rjzE1 PHE 30 HZ 0.01 -0.03 -0.23 -0.04 7.32 7.03 1rjzE1 HIS 31 H 0.39 0.42 0.22 -0.55 8.41 8.90 1rjzE1 HIS 31 HA 0.31 -0.02 0.24 -0.75 4.63 4.41 1rjzE1 HIS 31 HB2 0.17 0.02 -0.42 -0.04 3.26 3.00 1rjzE1 HIS 31 HB3 0.16 -0.06 -0.08 -0.04 3.20 3.17 1rjzE1 HIS 31 HD2 0.15 0.12 -0.21 -0.04 6.97 6.98 1rjzE1 HIS 31 HE1 0.03 -0.02 0.00 -0.04 7.75 7.71 1rjzE1 PRO 32 HA -0.22 0.11 0.36 -0.51 4.44 4.18 1rjzE1 PRO 32 HB2 -0.02 -0.07 0.09 -0.04 2.28 2.24 1rjzE1 PRO 32 HB3 0.06 0.06 0.17 -0.04 2.02 2.26 1rjzE1 PRO 32 HG2 -0.04 0.02 0.04 -0.04 2.03 2.00 1rjzE1 PRO 32 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 1rjzE1 PRO 32 HD2 0.09 0.10 0.42 -0.04 3.68 4.25 1rjzE1 PRO 32 HD3 0.14 0.19 0.36 -0.04 3.65 4.31 1rjzE1 PRO 33 HA -0.19 0.13 0.39 -0.51 4.44 4.26 1rjzE1 PRO 33 HB2 -0.61 0.02 -0.01 -0.04 2.28 1.64 1rjzE1 PRO 33 HB3 -2.47 0.05 0.07 -0.04 2.02 -0.38 1rjzE1 PRO 33 HG2 -0.27 0.00 0.06 -0.04 2.03 1.79 1rjzE1 PRO 33 HG3 -0.49 0.06 0.06 -0.04 2.03 1.61 1rjzE1 PRO 33 HD2 -0.24 0.09 0.23 -0.04 3.68 3.72 1rjzE1 PRO 33 HD3 -0.71 0.16 0.16 -0.04 3.65 3.22 1rjzE1 HIS 34 H 0.04 0.03 -0.22 -0.55 8.41 7.72 1rjzE1 HIS 34 HA -0.04 0.06 0.47 -0.75 4.63 4.36 1rjzE1 HIS 34 HB2 -0.07 -0.01 0.07 -0.04 3.26 3.21 1rjzE1 HIS 34 HB3 -0.07 -0.03 0.06 -0.04 3.20 3.12 1rjzE1 HIS 34 HD2 -0.04 -0.00 -0.01 -0.04 6.97 6.87 1rjzE1 HIS 34 HE1 -0.05 -0.01 -0.13 -0.04 7.75 7.52 1rjzE1 ILE 35 H -0.55 0.22 0.21 -0.55 8.25 7.58 1rjzE1 ILE 35 HA -0.17 0.12 0.68 -0.75 4.18 4.06 1rjzE1 ILE 35 HB -0.40 0.13 -0.44 -0.04 1.89 1.14 1rjzE1 ILE 35 HG12 -0.30 -0.02 -0.29 -0.04 1.49 0.84 1rjzE1 ILE 35 HG13 -0.20 0.08 -0.01 -0.04 1.21 1.04 1rjzE1 ILE 35 HG23 -0.36 -0.00 -0.13 -0.04 0.93 0.40 1rjzE1 ILE 35 HD13 -0.98 -0.02 -0.17 -0.04 0.88 -0.33 1rjzE1 GLU 36 H -0.13 0.49 0.26 -0.55 8.60 8.67 1rjzE1 GLU 36 HA -0.14 0.17 0.99 -0.75 4.29 4.55 1rjzE1 GLU 36 HB2 -0.05 -0.03 0.18 -0.04 2.09 2.15 1rjzE1 GLU 36 HB3 -0.05 0.03 -0.02 -0.04 1.99 1.91 1rjzE1 GLU 36 HG2 -0.05 0.04 -0.04 -0.04 2.34 2.25 1rjzE1 GLU 36 HG3 -0.13 -0.08 -0.26 -0.04 2.34 1.83 1rjzE1 ILE 37 H -0.09 0.23 0.16 -0.55 8.25 8.00 1rjzE1 ILE 37 HA -0.08 0.35 1.15 -0.75 4.18 4.85 1rjzE1 ILE 37 HB -0.06 -0.01 0.06 -0.04 1.89 1.83 1rjzE1 ILE 37 HG12 -0.12 0.02 -0.22 -0.04 1.49 1.13 1rjzE1 ILE 37 HG13 -0.13 -0.06 -0.33 -0.04 1.21 0.65 1rjzE1 ILE 37 HG23 -0.05 0.00 -0.16 -0.04 0.93 0.68 1rjzE1 ILE 37 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.69 1rjzE1 GLN 38 H -0.06 0.77 0.35 -0.55 8.47 8.99 1rjzE1 GLN 38 HA -0.05 0.22 0.96 -0.75 4.36 4.73 1rjzE1 GLN 38 HB2 -0.05 -0.04 0.06 -0.04 2.15 2.09 1rjzE1 GLN 38 HB3 -0.04 -0.01 -0.11 -0.04 2.02 1.82 1rjzE1 GLN 38 HG2 -0.04 0.09 -0.12 -0.04 2.40 2.30 1rjzE1 GLN 38 HG3 -0.04 -0.02 -0.19 -0.04 2.39 2.11 1rjzE1 GLN 38 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1rjzE1 GLN 38 HE22 -0.03 -0.02 -0.10 -0.04 7.69 7.50 1rjzE1 MET 39 H -0.05 0.27 0.14 -0.55 8.47 8.27 1rjzE1 MET 39 HA -0.07 0.26 1.07 -0.75 4.52 5.03 1rjzE1 MET 39 HB2 -0.07 -0.01 0.06 -0.04 2.15 2.08 1rjzE1 MET 39 HB3 -0.08 0.01 -0.06 -0.04 2.03 1.86 1rjzE1 MET 39 HG2 -0.09 0.05 -0.09 -0.04 2.63 2.46 1rjzE1 MET 39 HG3 -0.08 -0.03 -0.29 -0.04 2.56 2.13 1rjzE1 MET 39 HE3 -0.25 -0.01 -0.34 -0.04 2.10 1.46 1rjzE1 LEU 40 H -0.06 0.51 0.16 -0.55 8.37 8.43 1rjzE1 LEU 40 HA -0.03 0.21 0.82 -0.75 4.35 4.59 1rjzE1 LEU 40 HB2 -0.07 -0.09 -0.23 -0.04 1.64 1.21 1rjzE1 LEU 40 HB3 -0.04 0.02 -0.62 -0.04 1.64 0.95 1rjzE1 LEU 40 HG -0.05 -0.11 -0.59 -0.04 1.64 0.85 1rjzE1 LEU 40 HD13 -0.08 0.00 -0.26 -0.04 0.93 0.55 1rjzE1 LEU 40 HD23 -0.03 0.07 -0.19 -0.04 0.89 0.69 1rjzE1 LYS 41 H -0.05 0.72 -0.02 -0.55 8.42 8.52 1rjzE1 LYS 41 HA -0.32 0.22 1.02 -0.75 4.32 4.49 1rjzE1 LYS 41 HB2 -0.00 -0.01 -0.05 -0.04 1.87 1.77 1rjzE1 LYS 41 HB3 -0.05 0.09 0.14 -0.04 1.79 1.93 1rjzE1 LYS 41 HG2 -0.22 -0.01 -0.22 -0.04 1.46 0.97 1rjzE1 LYS 41 HG3 -0.77 0.00 -0.02 -0.04 1.46 0.63 1rjzE1 LYS 41 HD2 0.14 -0.00 -0.03 -0.04 1.69 1.75 1rjzE1 LYS 41 HD3 0.00 0.03 -0.01 -0.04 1.68 1.65 1rjzE1 LYS 41 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1rjzE1 LYS 41 HE3 0.06 -0.03 -0.05 -0.04 2.99 2.92 1rjzE1 ASN 42 H -0.18 0.68 0.17 -0.55 8.53 8.66 1rjzE1 ASN 42 HA -0.02 0.01 0.31 -0.75 4.76 4.31 1rjzE1 ASN 42 HB2 -0.06 0.21 -0.04 -0.04 2.88 2.94 1rjzE1 ASN 42 HB3 -0.03 0.01 0.25 -0.04 2.79 2.97 1rjzE1 ASN 42 HD21 -0.11 -0.08 0.01 -0.04 7.03 6.82 1rjzE1 ASN 42 HD22 -0.11 0.09 -0.16 -0.04 7.74 7.53 1rjzE1 GLY 43 H -0.03 0.03 -0.64 -0.55 8.43 7.25 1rjzE1 GLY 43 HA2 0.00 -0.01 0.15 -0.51 4.01 3.64 1rjzE1 GLY 43 HA3 0.01 0.20 0.62 -0.51 4.01 4.33 1rjzE1 LYS 44 H -0.02 0.38 -0.44 -0.55 8.42 7.78 1rjzE1 LYS 44 HA -0.01 0.04 0.56 -0.75 4.32 4.16 1rjzE1 LYS 44 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.86 1rjzE1 LYS 44 HB3 -0.02 0.06 0.11 -0.04 1.79 1.89 1rjzE1 LYS 44 HG2 -0.01 0.16 -0.11 -0.04 1.46 1.46 1rjzE1 LYS 44 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1rjzE1 LYS 44 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1rjzE1 LYS 44 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1rjzE1 LYS 44 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1rjzE1 LYS 44 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.97 1rjzE1 LYS 45 H -0.02 0.11 0.15 -0.55 8.42 8.10 1rjzE1 LYS 45 HA -0.03 -0.02 0.30 -0.75 4.32 3.82 1rjzE1 LYS 45 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 1rjzE1 LYS 45 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 1rjzE1 LYS 45 HG2 -0.02 0.39 -0.20 -0.04 1.46 1.59 1rjzE1 LYS 45 HG3 -0.03 -0.10 0.06 -0.04 1.46 1.35 1rjzE1 LYS 45 HD2 -0.02 -0.06 -0.00 -0.04 1.69 1.57 1rjzE1 LYS 45 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.53 1rjzE1 LYS 45 HE2 -0.02 0.15 0.07 -0.04 2.99 3.15 1rjzE1 LYS 45 HE3 -0.03 -0.03 0.05 -0.04 2.99 2.94 1rjzE1 ILE 46 H -0.02 0.55 0.39 -0.55 8.25 8.62 1rjzE1 ILE 46 HA -0.00 0.09 0.64 -0.75 4.18 4.15 1rjzE1 ILE 46 HB -0.03 0.07 0.09 -0.04 1.89 1.98 1rjzE1 ILE 46 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 1rjzE1 ILE 46 HG13 -0.00 -0.08 -0.12 -0.04 1.21 0.97 1rjzE1 ILE 46 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.67 1rjzE1 ILE 46 HD13 0.04 -0.02 -0.28 -0.04 0.88 0.57 1rjzE1 PRO 47 HA -0.02 0.15 0.63 -0.51 4.44 4.69 1rjzE1 PRO 47 HB2 -0.00 -0.13 0.20 -0.04 2.28 2.30 1rjzE1 PRO 47 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1rjzE1 PRO 47 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1rjzE1 PRO 47 HG3 -0.00 0.10 0.02 -0.04 2.03 2.10 1rjzE1 PRO 47 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 1rjzE1 PRO 47 HD3 0.00 0.19 0.28 -0.04 3.65 4.08 1rjzE1 LYS 48 H -0.01 0.12 0.10 -0.55 8.42 8.07 1rjzE1 LYS 48 HA -0.03 0.13 0.61 -0.75 4.32 4.28 1rjzE1 LYS 48 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 1rjzE1 LYS 48 HB3 -0.01 -0.03 0.25 -0.04 1.79 1.97 1rjzE1 LYS 48 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.31 1rjzE1 LYS 48 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.41 1rjzE1 LYS 48 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1rjzE1 LYS 48 HD3 0.00 -0.03 0.07 -0.04 1.68 1.68 1rjzE1 LYS 48 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1rjzE1 LYS 48 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1rjzE1 VAL 49 H -0.05 0.43 0.20 -0.55 8.24 8.27 1rjzE1 VAL 49 HA -0.10 0.16 0.87 -0.75 4.13 4.30 1rjzE1 VAL 49 HB -0.07 0.03 0.16 -0.04 2.12 2.20 1rjzE1 VAL 49 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.65 1rjzE1 VAL 49 HG23 -0.05 -0.03 -0.24 -0.04 0.95 0.59 1rjzE1 GLU 50 H -0.27 0.53 0.32 -0.55 8.60 8.64 1rjzE1 GLU 50 HA -0.13 0.13 0.87 -0.75 4.29 4.41 1rjzE1 GLU 50 HB2 -0.24 -0.01 0.08 -0.04 2.09 1.88 1rjzE1 GLU 50 HB3 -0.64 -0.02 -0.01 -0.04 1.99 1.27 1rjzE1 GLU 50 HG2 -0.05 0.05 0.06 -0.04 2.34 2.36 1rjzE1 GLU 50 HG3 -0.06 -0.00 0.03 -0.04 2.34 2.27 1rjzE1 MET 51 H -0.07 0.16 0.23 -0.55 8.47 8.25 1rjzE1 MET 51 HA -0.03 0.19 1.16 -0.75 4.52 5.08 1rjzE1 MET 51 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.16 1rjzE1 MET 51 HB3 0.01 0.11 0.04 -0.04 2.03 2.14 1rjzE1 MET 51 HG2 -0.06 -0.02 -0.24 -0.04 2.63 2.27 1rjzE1 MET 51 HG3 -0.04 -0.01 0.01 -0.04 2.56 2.49 1rjzE1 MET 51 HE3 -0.05 -0.02 0.01 -0.04 2.10 2.00 1rjzE1 SER 52 H 0.11 0.50 0.31 -0.55 8.46 8.83 1rjzE1 SER 52 HA 0.12 0.00 0.58 -0.75 4.49 4.44 1rjzE1 SER 52 HB2 0.13 -0.04 0.21 -0.04 3.95 4.22 1rjzE1 SER 52 HB3 0.18 0.07 0.26 -0.04 3.93 4.40 1rjzE1 ASP 53 H 0.07 0.02 0.19 -0.55 8.40 8.14 1rjzE1 ASP 53 HA 0.04 0.08 0.49 -0.75 4.63 4.48 1rjzE1 ASP 53 HB2 0.04 -0.03 0.07 -0.04 2.71 2.76 1rjzE1 ASP 53 HB3 0.04 0.03 0.15 -0.04 2.70 2.88 1rjzE1 MET 54 H 0.04 0.09 0.20 -0.55 8.47 8.25 1rjzE1 MET 54 HA 0.03 0.28 0.97 -0.75 4.52 5.05 1rjzE1 MET 54 HB2 0.06 -0.00 0.06 -0.04 2.15 2.23 1rjzE1 MET 54 HB3 0.08 -0.06 0.08 -0.04 2.03 2.09 1rjzE1 MET 54 HG2 0.22 0.01 -0.02 -0.04 2.63 2.80 1rjzE1 MET 54 HG3 0.15 0.07 -0.02 -0.04 2.56 2.71 1rjzE1 MET 54 HE3 0.13 0.00 -0.02 -0.04 2.10 2.18 1rjzE1 SER 55 H -0.29 0.57 0.41 -0.55 8.46 8.61 1rjzE1 SER 55 HA -0.10 0.15 0.82 -0.75 4.49 4.61 1rjzE1 SER 55 HB2 -0.97 -0.02 -0.06 -0.04 3.95 2.87 1rjzE1 SER 55 HB3 -0.26 -0.01 0.08 -0.04 3.93 3.69 1rjzE1 PHE 56 H -0.47 0.20 0.17 -0.55 8.34 7.70 1rjzE1 PHE 56 HA -0.43 0.15 1.13 -0.75 4.62 4.71 1rjzE1 PHE 56 HB2 -0.71 0.34 -0.25 -0.04 3.15 2.49 1rjzE1 PHE 56 HB3 -1.28 -0.10 -0.20 -0.04 3.06 1.45 1rjzE1 PHE 56 HD2 -0.09 0.13 -0.15 -0.04 7.28 7.12 1rjzE1 PHE 56 HE2 0.12 -0.03 -0.02 -0.04 7.38 7.41 1rjzE1 PHE 56 HZ 0.20 -0.03 -0.01 -0.04 7.32 7.45 1rjzE1 SER 57 H 0.13 0.41 0.10 -0.55 8.46 8.55 1rjzE1 SER 57 HA 0.05 0.12 0.52 -0.75 4.49 4.43 1rjzE1 SER 57 HB2 0.05 -0.03 -0.00 -0.04 3.95 3.93 1rjzE1 SER 57 HB3 0.01 -0.08 0.13 -0.04 3.93 3.94 1rjzE1 LYS 58 H -0.08 0.15 0.14 -0.55 8.42 8.07 1rjzE1 LYS 58 HA -0.28 0.15 0.39 -0.75 4.32 3.82 1rjzE1 LYS 58 HB2 -0.15 -0.02 0.07 -0.04 1.87 1.74 1rjzE1 LYS 58 HB3 -0.24 0.04 0.08 -0.04 1.79 1.64 1rjzE1 LYS 58 HG2 -0.15 0.05 0.06 -0.04 1.46 1.37 1rjzE1 LYS 58 HG3 -0.12 -0.04 0.10 -0.04 1.46 1.37 1rjzE1 LYS 58 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 1rjzE1 LYS 58 HD3 -0.11 0.02 0.02 -0.04 1.68 1.57 1rjzE1 LYS 58 HE2 -0.06 0.00 0.01 -0.04 2.99 2.90 1rjzE1 LYS 58 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 1rjzE1 ASP 59 H -0.10 0.02 -0.43 -0.55 8.40 7.34 1rjzE1 ASP 59 HA -0.29 0.20 0.61 -0.75 4.63 4.40 1rjzE1 ASP 59 HB2 -0.03 0.06 0.14 -0.04 2.71 2.84 1rjzE1 ASP 59 HB3 -0.07 -0.02 0.03 -0.04 2.70 2.61 1rjzE1 TRP 60 H -0.20 0.32 -0.78 -0.55 7.97 6.77 1rjzE1 TRP 60 HA -0.11 0.07 0.24 -0.75 4.62 4.07 1rjzE1 TRP 60 HB2 -0.08 0.23 0.08 -0.04 3.23 3.42 1rjzE1 TRP 60 HB3 -0.14 -0.05 0.00 -0.04 3.23 3.00 1rjzE1 TRP 60 HD1 -0.05 0.02 -0.16 -0.04 7.22 6.99 1rjzE1 TRP 60 HE1 -0.02 -0.03 -0.04 -0.04 10.20 10.06 1rjzE1 TRP 60 HE3 -0.36 0.02 0.01 -0.04 7.59 7.22 1rjzE1 TRP 60 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.36 1rjzE1 TRP 60 HZ3 0.12 -0.02 -0.01 -0.04 7.13 7.18 1rjzE1 TRP 60 HH2 0.04 -0.03 -0.00 -0.04 7.19 7.15 1rjzE1 SER 61 H 0.11 0.09 -0.77 -0.55 8.46 7.33 1rjzE1 SER 61 HA 0.16 0.17 0.31 -0.75 4.49 4.38 1rjzE1 SER 61 HB2 0.01 -0.01 -0.12 -0.04 3.95 3.80 1rjzE1 SER 61 HB3 0.08 0.09 -0.07 -0.04 3.93 3.99 1rjzE1 PHE 62 H -0.15 0.58 0.29 -0.55 8.34 8.51 1rjzE1 PHE 62 HA -0.17 0.19 1.08 -0.75 4.62 4.97 1rjzE1 PHE 62 HB2 -1.02 0.02 0.04 -0.04 3.15 2.14 1rjzE1 PHE 62 HB3 -0.36 0.02 0.08 -0.04 3.06 2.76 1rjzE1 PHE 62 HD2 -0.18 0.08 -0.06 -0.04 7.28 7.07 1rjzE1 PHE 62 HE2 -0.36 -0.04 -0.04 -0.04 7.38 6.90 1rjzE1 PHE 62 HZ -0.24 -0.04 -0.01 -0.04 7.32 6.99 1rjzE1 TYR 63 H -0.35 0.76 0.48 -0.55 8.29 8.63 1rjzE1 TYR 63 HA -0.03 0.31 0.95 -0.75 4.56 5.04 1rjzE1 TYR 63 HB2 -0.21 0.06 0.09 -0.04 3.06 2.96 1rjzE1 TYR 63 HB3 -0.14 -0.13 -0.07 -0.04 2.98 2.60 1rjzE1 TYR 63 HD2 0.03 -0.02 -0.31 -0.04 7.15 6.81 1rjzE1 TYR 63 HE2 0.01 -0.01 -0.25 -0.04 6.85 6.56 1rjzE1 ILE 64 H 0.24 0.68 0.42 -0.55 8.25 9.04 1rjzE1 ILE 64 HA 0.24 0.16 0.75 -0.75 4.18 4.58 1rjzE1 ILE 64 HB 0.20 0.03 -0.19 -0.04 1.89 1.88 1rjzE1 ILE 64 HG12 0.12 -0.10 -0.17 -0.04 1.49 1.30 1rjzE1 ILE 64 HG13 0.12 0.17 -0.04 -0.04 1.21 1.43 1rjzE1 ILE 64 HG23 0.19 -0.00 -0.08 -0.04 0.93 0.99 1rjzE1 ILE 64 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1rjzE1 LEU 65 H 0.22 0.21 0.20 -0.55 8.37 8.46 1rjzE1 LEU 65 HA 0.30 0.25 1.17 -0.75 4.35 5.31 1rjzE1 LEU 65 HB2 0.35 -0.00 -0.02 -0.04 1.64 1.93 1rjzE1 LEU 65 HB3 0.22 -0.05 0.17 -0.04 1.64 1.94 1rjzE1 LEU 65 HG 0.22 -0.00 -0.37 -0.04 1.64 1.45 1rjzE1 LEU 65 HD13 0.13 0.04 -0.11 -0.04 0.93 0.96 1rjzE1 LEU 65 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1rjzE1 ALA 66 H 0.11 0.69 0.37 -0.55 8.40 9.03 1rjzE1 ALA 66 HA -0.02 0.32 1.07 -0.75 4.34 4.95 1rjzE1 ALA 66 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1rjzE1 HIS 67 H -0.45 0.62 0.37 -0.55 8.41 8.41 1rjzE1 HIS 67 HA -0.12 0.33 1.01 -0.75 4.63 5.09 1rjzE1 HIS 67 HB2 -0.07 -0.02 -0.01 -0.04 3.26 3.12 1rjzE1 HIS 67 HB3 -0.08 -0.04 -0.14 -0.04 3.20 2.90 1rjzE1 HIS 67 HD2 -0.02 -0.01 -0.21 -0.04 6.97 6.69 1rjzE1 HIS 67 HE1 0.01 -0.00 -0.18 -0.04 7.75 7.53 1rjzE1 THR 68 H -0.02 0.53 0.36 -0.55 8.28 8.60 1rjzE1 THR 68 HA -0.04 0.12 0.79 -0.75 4.39 4.50 1rjzE1 THR 68 HB -0.09 -0.00 -0.13 -0.04 4.32 4.06 1rjzE1 THR 68 HG23 -0.15 0.01 -0.19 -0.04 1.22 0.84 1rjzE1 GLU 69 H 0.02 0.20 0.26 -0.55 8.60 8.53 1rjzE1 GLU 69 HA 0.08 0.23 0.90 -0.75 4.29 4.75 1rjzE1 GLU 69 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1rjzE1 GLU 69 HB3 0.02 0.03 0.14 -0.04 1.99 2.15 1rjzE1 GLU 69 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 1rjzE1 GLU 69 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 1rjzE1 PHE 70 H 0.03 0.48 0.28 -0.55 8.34 8.58 1rjzE1 PHE 70 HA -0.06 0.05 0.34 -0.75 4.62 4.20 1rjzE1 PHE 70 HB2 -0.18 -0.02 0.01 -0.04 3.15 2.92 1rjzE1 PHE 70 HB3 -0.23 0.13 -0.40 -0.04 3.06 2.52 1rjzE1 PHE 70 HD2 -0.56 -0.02 -0.31 -0.04 7.28 6.34 1rjzE1 PHE 70 HE2 -0.68 -0.02 -0.30 -0.04 7.38 6.33 1rjzE1 PHE 70 HZ -0.99 0.02 -0.11 -0.04 7.32 6.20 1rjzE1 THR 71 H -0.02 0.19 0.00 -0.55 8.28 7.91 1rjzE1 THR 71 HA -0.45 0.36 0.84 -0.75 4.39 4.39 1rjzE1 THR 71 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 1rjzE1 THR 71 HG23 -0.07 0.04 -0.33 -0.04 1.22 0.82 1rjzE1 PRO 72 HA 0.31 -0.02 0.38 -0.51 4.44 4.61 1rjzE1 PRO 72 HB2 0.36 0.08 -0.09 -0.04 2.28 2.60 1rjzE1 PRO 72 HB3 0.24 0.01 0.01 -0.04 2.02 2.24 1rjzE1 PRO 72 HG2 -0.06 0.06 -0.02 -0.04 2.03 1.97 1rjzE1 PRO 72 HG3 -0.13 0.00 0.02 -0.04 2.03 1.88 1rjzE1 PRO 72 HD2 -0.57 0.43 0.24 -0.04 3.68 3.75 1rjzE1 PRO 72 HD3 -2.01 0.09 -0.09 -0.04 3.65 1.60 1rjzE1 THR 73 H 0.33 0.15 0.18 -0.55 8.28 8.39 1rjzE1 THR 73 HA 0.10 0.19 0.88 -0.75 4.39 4.81 1rjzE1 THR 73 HB 0.09 -0.03 0.20 -0.04 4.32 4.54 1rjzE1 THR 73 HG23 0.11 0.06 -0.08 -0.04 1.22 1.26 1rjzE1 GLU 74 H 0.08 0.15 0.17 -0.55 8.60 8.46 1rjzE1 GLU 74 HA 0.10 0.16 0.51 -0.75 4.29 4.31 1rjzE1 GLU 74 HB2 0.05 0.02 0.11 -0.04 2.09 2.24 1rjzE1 GLU 74 HB3 0.05 -0.04 0.14 -0.04 1.99 2.10 1rjzE1 GLU 74 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.27 1rjzE1 GLU 74 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 1rjzE1 THR 75 H 0.09 -0.05 -0.05 -0.55 8.28 7.72 1rjzE1 THR 75 HA 0.08 0.35 1.03 -0.75 4.39 5.09 1rjzE1 THR 75 HB 0.04 0.02 0.08 -0.04 4.32 4.43 1rjzE1 THR 75 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1rjzE1 ASP 76 H 0.15 -0.08 -0.13 -0.55 8.40 7.79 1rjzE1 ASP 76 HA 0.01 0.08 0.48 -0.75 4.63 4.45 1rjzE1 ASP 76 HB2 0.28 -0.16 0.08 -0.04 2.71 2.88 1rjzE1 ASP 76 HB3 -0.06 0.07 -0.12 -0.04 2.70 2.55 1rjzE1 THR 77 H -0.11 0.12 0.22 -0.55 8.28 7.96 1rjzE1 THR 77 HA 0.23 0.24 0.92 -0.75 4.39 5.02 1rjzE1 THR 77 HB 0.05 -0.13 0.13 -0.04 4.32 4.33 1rjzE1 THR 77 HG23 0.28 0.02 -0.06 -0.04 1.22 1.42 1rjzE1 TYR 78 H 0.44 0.27 0.26 -0.55 8.29 8.71 1rjzE1 TYR 78 HA -0.01 0.29 1.05 -0.75 4.56 5.14 1rjzE1 TYR 78 HB2 -0.06 -0.05 0.01 -0.04 3.06 2.92 1rjzE1 TYR 78 HB3 -0.24 0.08 0.07 -0.04 2.98 2.85 1rjzE1 TYR 78 HD2 0.01 0.07 -0.18 -0.04 7.15 7.01 1rjzE1 TYR 78 HE2 0.13 -0.01 -0.15 -0.04 6.85 6.77 1rjzE1 ALA 79 H -0.00 0.55 0.33 -0.55 8.40 8.73 1rjzE1 ALA 79 HA -0.07 0.17 0.67 -0.75 4.34 4.35 1rjzE1 ALA 79 HB3 -0.62 -0.01 -0.18 -0.04 1.41 0.55 1rjzE1 CYS 80 H -0.11 0.58 0.35 -0.55 8.50 8.77 1rjzE1 CYS 80 HA -0.07 0.25 1.10 -0.75 4.58 5.10 1rjzE1 CYS 80 HB2 -0.04 -0.01 -0.06 -0.04 2.97 2.82 1rjzE1 CYS 80 HB3 -0.02 -0.05 0.05 -0.04 2.97 2.91 1rjzE1 ARG 81 H -0.06 0.86 0.37 -0.55 8.46 9.07 1rjzE1 ARG 81 HA -0.05 0.35 1.05 -0.75 4.34 4.94 1rjzE1 ARG 81 HB2 -0.06 -0.07 -0.12 -0.04 1.90 1.60 1rjzE1 ARG 81 HB3 -0.05 -0.08 0.05 -0.04 1.80 1.68 1rjzE1 ARG 81 HG2 -0.03 0.00 -0.28 -0.04 1.67 1.32 1rjzE1 ARG 81 HG3 -0.03 0.04 -0.24 -0.04 1.67 1.40 1rjzE1 ARG 81 HD2 -0.03 -0.03 -0.14 -0.04 3.22 2.98 1rjzE1 ARG 81 HD3 -0.02 0.02 -0.13 -0.04 3.22 3.04 1rjzE1 VAL 82 H -0.03 0.76 0.29 -0.55 8.24 8.70 1rjzE1 VAL 82 HA -0.06 0.41 1.12 -0.75 4.13 4.84 1rjzE1 VAL 82 HB -0.04 -0.01 0.05 -0.04 2.12 2.07 1rjzE1 VAL 82 HG13 -0.13 -0.01 -0.25 -0.04 0.97 0.54 1rjzE1 VAL 82 HG23 -0.06 -0.02 -0.33 -0.04 0.95 0.50 1rjzE1 LYS 83 H -0.05 0.54 0.28 -0.55 8.42 8.64 1rjzE1 LYS 83 HA 0.01 0.15 0.88 -0.75 4.32 4.60 1rjzE1 LYS 83 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.75 1rjzE1 LYS 83 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 1rjzE1 LYS 83 HG2 0.01 0.01 -0.25 -0.04 1.46 1.19 1rjzE1 LYS 83 HG3 0.01 0.04 -0.12 -0.04 1.46 1.35 1rjzE1 LYS 83 HD2 0.00 0.05 -0.09 -0.04 1.69 1.61 1rjzE1 LYS 83 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1rjzE1 LYS 83 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.86 1rjzE1 LYS 83 HE3 0.02 0.00 -0.12 -0.04 2.99 2.85 1rjzE1 HIS 84 H 0.07 0.34 0.10 -0.55 8.41 8.37 1rjzE1 HIS 84 HA -0.02 0.16 0.81 -0.75 4.63 4.82 1rjzE1 HIS 84 HB2 -0.15 0.04 -0.19 -0.04 3.26 2.92 1rjzE1 HIS 84 HB3 -0.03 -0.02 0.04 -0.04 3.20 3.15 1rjzE1 HIS 84 HD2 -0.14 0.23 0.06 -0.04 6.97 7.08 1rjzE1 HIS 84 HE1 0.17 0.21 -0.14 -0.04 7.75 7.95 1rjzE1 ASP 85 H -0.43 0.23 0.11 -0.55 8.40 7.76 1rjzE1 ASP 85 HA -0.10 0.07 0.30 -0.75 4.63 4.14 1rjzE1 ASP 85 HB2 -0.33 0.05 0.04 -0.04 2.71 2.43 1rjzE1 ASP 85 HB3 -0.12 0.02 0.06 -0.04 2.70 2.62 1rjzE1 SER 86 H -0.01 -0.04 -0.71 -0.55 8.46 7.15 1rjzE1 SER 86 HA 0.08 0.07 0.36 -0.75 4.49 4.25 1rjzE1 SER 86 HB2 0.18 -0.04 -0.25 -0.04 3.95 3.81 1rjzE1 SER 86 HB3 0.42 0.06 -0.11 -0.04 3.93 4.26 1rjzE1 MET 87 H 0.09 0.76 0.02 -0.55 8.47 8.79 1rjzE1 MET 87 HA 0.05 0.14 1.04 -0.75 4.52 4.99 1rjzE1 MET 87 HB2 0.05 0.05 0.12 -0.04 2.15 2.33 1rjzE1 MET 87 HB3 0.04 -0.07 0.13 -0.04 2.03 2.09 1rjzE1 MET 87 HG2 0.07 0.03 -0.08 -0.04 2.63 2.60 1rjzE1 MET 87 HG3 0.11 -0.09 -0.07 -0.04 2.56 2.47 1rjzE1 MET 87 HE3 0.04 -0.01 0.06 -0.04 2.10 2.14 1rjzE1 ALA 88 H 0.03 0.10 0.16 -0.55 8.40 8.14 1rjzE1 ALA 88 HA 0.01 0.10 0.40 -0.75 4.34 4.10 1rjzE1 ALA 88 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 1rjzE1 GLU 89 H 0.02 0.06 -0.11 -0.55 8.60 8.03 1rjzE1 GLU 89 HA 0.01 0.22 0.80 -0.75 4.29 4.57 1rjzE1 GLU 89 HB2 0.02 -0.05 -0.06 -0.04 2.09 1.96 1rjzE1 GLU 89 HB3 0.01 0.07 0.07 -0.04 1.99 2.11 1rjzE1 GLU 89 HG2 0.01 -0.11 -0.43 -0.04 2.34 1.77 1rjzE1 GLU 89 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.21 1rjzE1 PRO 90 HA 0.01 0.19 0.71 -0.51 4.44 4.84 1rjzE1 PRO 90 HB2 0.00 -0.03 0.01 -0.04 2.28 2.23 1rjzE1 PRO 90 HB3 -0.01 0.01 -0.16 -0.04 2.02 1.83 1rjzE1 PRO 90 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1rjzE1 PRO 90 HG3 0.00 0.03 -0.04 -0.04 2.03 1.98 1rjzE1 PRO 90 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1rjzE1 PRO 90 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 1rjzE1 LYS 91 H 0.01 0.57 0.42 -0.55 8.42 8.86 1rjzE1 LYS 91 HA 0.02 0.07 0.67 -0.75 4.32 4.33 1rjzE1 LYS 91 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1rjzE1 LYS 91 HB3 0.01 -0.02 0.17 -0.04 1.79 1.90 1rjzE1 LYS 91 HG2 0.03 0.01 -0.04 -0.04 1.46 1.42 1rjzE1 LYS 91 HG3 0.02 -0.03 -0.34 -0.04 1.46 1.07 1rjzE1 LYS 91 HD2 0.04 -0.14 0.18 -0.04 1.69 1.73 1rjzE1 LYS 91 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 1rjzE1 LYS 91 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.96 1rjzE1 LYS 91 HE3 0.06 0.20 -0.00 -0.04 2.99 3.20 1rjzE1 THR 92 H 0.03 0.20 0.23 -0.55 8.28 8.19 1rjzE1 THR 92 HA -0.06 0.37 1.10 -0.75 4.39 5.05 1rjzE1 THR 92 HB 0.06 -0.03 0.06 -0.04 4.32 4.37 1rjzE1 THR 92 HG23 -0.28 -0.02 -0.21 -0.04 1.22 0.66 1rjzE1 VAL 93 H -0.09 0.62 0.32 -0.55 8.24 8.55 1rjzE1 VAL 93 HA 0.09 0.17 0.98 -0.75 4.13 4.62 1rjzE1 VAL 93 HB 0.03 -0.06 0.06 -0.04 2.12 2.11 1rjzE1 VAL 93 HG13 0.11 0.03 -0.14 -0.04 0.97 0.92 1rjzE1 VAL 93 HG23 0.05 0.01 -0.22 -0.04 0.95 0.75 1rjzE1 TYR 94 H 0.31 0.16 0.13 -0.55 8.29 8.34 1rjzE1 TYR 94 HA 0.12 0.15 0.90 -0.75 4.56 4.97 1rjzE1 TYR 94 HB2 0.06 -0.03 0.10 -0.04 3.06 3.15 1rjzE1 TYR 94 HB3 0.09 0.10 0.05 -0.04 2.98 3.19 1rjzE1 TYR 94 HD2 0.06 0.03 -0.04 -0.04 7.15 7.16 1rjzE1 TYR 94 HE2 0.03 -0.01 -0.14 -0.04 6.85 6.69 1rjzE1 TRP 95 H 0.40 0.55 0.26 -0.55 7.97 8.64 1rjzE1 TRP 95 HA 0.07 0.14 0.53 -0.75 4.62 4.61 1rjzE1 TRP 95 HB2 0.00 -0.01 -0.09 -0.04 3.23 3.10 1rjzE1 TRP 95 HB3 0.13 -0.07 0.12 -0.04 3.23 3.37 1rjzE1 TRP 95 HD1 0.04 0.27 -0.25 -0.04 7.22 7.23 1rjzE1 TRP 95 HE1 0.08 -0.05 -0.01 -0.04 10.20 10.18 1rjzE1 TRP 95 HE3 0.25 -0.02 -0.04 -0.04 7.59 7.73 1rjzE1 TRP 95 HZ2 0.15 0.07 0.03 -0.04 7.44 7.66 1rjzE1 TRP 95 HZ3 0.27 0.05 -0.03 -0.04 7.13 7.37 1rjzE1 TRP 95 HH2 0.17 0.00 -0.04 -0.04 7.19 7.29 1rjzE1 ASP 96 H -0.09 0.34 0.19 -0.55 8.40 8.30 1rjzE1 ASP 96 HA -0.33 0.15 0.86 -0.75 4.63 4.55 1rjzE1 ASP 96 HB2 -0.04 0.09 0.00 -0.04 2.71 2.73 1rjzE1 ASP 96 HB3 -0.09 -0.03 0.18 -0.04 2.70 2.72 1rjzE1 ARG 97 H -0.93 0.22 0.07 -0.55 8.46 7.26 1rjzE1 ARG 97 HA -0.70 0.10 0.42 -0.75 4.34 3.41 1rjzE1 ARG 97 HB2 -0.21 0.05 0.12 -0.04 1.90 1.81 1rjzE1 ARG 97 HB3 -1.30 0.00 0.09 -0.04 1.80 0.56 1rjzE1 ARG 97 HG2 -0.36 -0.03 0.06 -0.04 1.67 1.30 1rjzE1 ARG 97 HG3 -0.21 0.04 -0.21 -0.04 1.67 1.25 1rjzE1 ARG 97 HD2 -0.07 -0.00 -0.04 -0.04 3.22 3.06 1rjzE1 ARG 97 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.12 1rjzE1 ASP 98 H -0.23 0.01 -0.41 -0.55 8.40 7.23 1rjzE1 ASP 98 HA -0.06 0.20 0.71 -0.75 4.63 4.72 1rjzE1 ASP 98 HB2 -0.08 -0.02 0.02 -0.04 2.71 2.60 1rjzE1 ASP 98 HB3 -0.05 0.02 0.17 -0.04 2.70 2.80 1rjzE1 MET 99 H -0.08 0.43 -0.54 -0.55 8.47 7.73 1rjzE1 MET 99 HA -0.00 0.16 0.45 -0.75 4.52 4.37 1rjzE1 MET 99 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 1rjzE1 MET 99 HB3 0.02 -0.01 0.08 -0.04 2.03 2.08 1rjzE1 MET 99 HG2 -0.01 0.06 0.08 -0.04 2.63 2.71 1rjzE1 MET 99 HG3 -0.04 -0.05 -0.74 -0.04 2.56 1.70 1rjzE1 MET 99 HE3 0.01 0.00 0.02 -0.04 2.10 2.09