============================================================================= 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 9 0.840 8.853 39.154 28.449 -99.200 -91.000 HIS 12 0.900 6.306 47.500 36.379 -99.200 -91.000 TYR 25 0.840 14.382 37.021 24.971 -99.200 -91.000 PHE 29 1.000 16.619 36.900 15.107 -99.200 -91.000 HIS 30 0.900 22.499 32.487 10.756 -99.200 -91.000 HIS 33 0.900 20.961 40.363 7.623 -99.200 -91.000 PHE 55 1.000 27.183 36.101 18.593 -99.200 -91.000 TRP 59 1.040 28.321 29.752 17.654 -99.200 -91.000 TRP6 59 1.020 29.942 31.485 17.777 -99.200 -91.000 PHE 61 1.000 23.021 36.809 14.906 -99.200 -91.000 TYR 62 0.840 20.409 37.567 22.951 -99.200 -91.000 HIS 66 0.900 12.057 48.811 25.977 -99.200 -91.000 PHE 69 1.000 1.028 46.759 27.947 -99.200 -91.000 TYR 77 0.840 -1.828 46.933 23.999 -99.200 -91.000 HIS 83 0.900 14.757 35.178 10.047 -99.200 -91.000 TYR 93 0.840 -3.212 39.358 17.918 -99.200 -91.000 TRP 94 1.040 0.158 40.929 27.056 -99.200 -91.000 TRP6 94 1.020 -1.575 42.399 27.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z5lD1 GLN 2 HA 0.23 0.08 0.21 -0.75 4.36 4.12 1z5lD1 GLN 2 HB2 0.09 -0.06 0.05 -0.04 2.15 2.19 1z5lD1 GLN 2 HB3 0.08 -0.04 0.10 -0.04 2.02 2.12 1z5lD1 GLN 2 HG2 0.14 -0.02 -0.15 -0.04 2.40 2.33 1z5lD1 GLN 2 HG3 0.16 0.11 0.10 -0.04 2.39 2.71 1z5lD1 GLN 2 HE21 -0.01 0.03 -0.12 -0.04 6.97 6.83 1z5lD1 GLN 2 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1z5lD1 LYS 3 H 0.23 0.21 0.19 -0.55 8.42 8.50 1z5lD1 LYS 3 HA 0.09 0.01 0.80 -0.75 4.32 4.47 1z5lD1 LYS 3 HB2 0.18 -0.10 0.07 -0.04 1.87 1.98 1z5lD1 LYS 3 HB3 0.11 0.31 -0.00 -0.04 1.79 2.16 1z5lD1 LYS 3 HG2 0.06 0.01 -0.05 -0.04 1.46 1.44 1z5lD1 LYS 3 HG3 0.06 0.03 -0.28 -0.04 1.46 1.23 1z5lD1 LYS 3 HD2 0.06 -0.02 -0.14 -0.04 1.69 1.54 1z5lD1 LYS 3 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1z5lD1 LYS 3 HE2 0.02 -0.02 -0.15 -0.04 2.99 2.80 1z5lD1 LYS 3 HE3 -0.02 -0.00 -0.11 -0.04 2.99 2.81 1z5lD1 THR 4 H 0.08 0.10 0.15 -0.55 8.28 8.06 1z5lD1 THR 4 HA 0.08 0.05 0.52 -0.75 4.39 4.29 1z5lD1 THR 4 HB 0.07 0.01 0.07 -0.04 4.32 4.43 1z5lD1 THR 4 HG23 0.04 -0.02 0.02 -0.04 1.22 1.23 1z5lD1 PRO 5 HA 0.10 0.28 0.38 -0.51 4.44 4.69 1z5lD1 PRO 5 HB2 -0.09 0.00 -0.15 -0.04 2.28 2.00 1z5lD1 PRO 5 HB3 -0.19 -0.00 -0.06 -0.04 2.02 1.74 1z5lD1 PRO 5 HG2 -0.07 0.00 -0.01 -0.04 2.03 1.91 1z5lD1 PRO 5 HG3 -0.29 -0.00 -0.06 -0.04 2.03 1.63 1z5lD1 PRO 5 HD2 0.01 0.03 0.15 -0.04 3.68 3.82 1z5lD1 PRO 5 HD3 -0.31 0.17 0.19 -0.04 3.65 3.66 1z5lD1 GLN 6 H 0.05 0.46 0.27 -0.55 8.47 8.71 1z5lD1 GLN 6 HA 0.03 0.10 0.71 -0.75 4.36 4.44 1z5lD1 GLN 6 HB2 0.02 0.07 0.04 -0.04 2.15 2.25 1z5lD1 GLN 6 HB3 0.00 -0.09 -0.02 -0.04 2.02 1.87 1z5lD1 GLN 6 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 1z5lD1 GLN 6 HG3 0.03 0.03 0.02 -0.04 2.39 2.42 1z5lD1 GLN 6 HE21 0.02 -0.03 -0.09 -0.04 6.97 6.83 1z5lD1 GLN 6 HE22 0.03 0.03 -0.20 -0.04 7.69 7.51 1z5lD1 ILE 7 H 0.04 0.21 0.13 -0.55 8.25 8.07 1z5lD1 ILE 7 HA 0.04 0.33 0.95 -0.75 4.18 4.75 1z5lD1 ILE 7 HB 0.04 -0.04 0.01 -0.04 1.89 1.85 1z5lD1 ILE 7 HG12 -0.01 0.01 -0.26 -0.04 1.49 1.20 1z5lD1 ILE 7 HG13 0.00 -0.04 -0.65 -0.04 1.21 0.48 1z5lD1 ILE 7 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.64 1z5lD1 ILE 7 HD13 -0.01 0.00 -0.17 -0.04 0.88 0.66 1z5lD1 GLN 8 H 0.16 0.58 0.24 -0.55 8.47 8.90 1z5lD1 GLN 8 HA 0.16 0.13 0.86 -0.75 4.36 4.75 1z5lD1 GLN 8 HB2 0.29 -0.03 0.10 -0.04 2.15 2.47 1z5lD1 GLN 8 HB3 0.18 0.02 0.02 -0.04 2.02 2.20 1z5lD1 GLN 8 HG2 0.09 0.05 -0.05 -0.04 2.40 2.45 1z5lD1 GLN 8 HG3 0.09 -0.06 -0.50 -0.04 2.39 1.89 1z5lD1 GLN 8 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1z5lD1 GLN 8 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 1z5lD1 VAL 9 H 0.21 0.21 0.12 -0.55 8.24 8.23 1z5lD1 VAL 9 HA 0.06 0.36 1.03 -0.75 4.13 4.83 1z5lD1 VAL 9 HB 0.24 -0.05 0.01 -0.04 2.12 2.29 1z5lD1 VAL 9 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 1z5lD1 VAL 9 HG23 0.07 0.01 -0.17 -0.04 0.95 0.81 1z5lD1 TYR 10 H -0.28 0.60 0.34 -0.55 8.29 8.39 1z5lD1 TYR 10 HA 0.27 -0.08 0.70 -0.75 4.56 4.69 1z5lD1 TYR 10 HB2 0.08 0.22 0.09 -0.04 3.06 3.41 1z5lD1 TYR 10 HB3 0.10 0.03 -0.15 -0.04 2.98 2.92 1z5lD1 TYR 10 HD2 0.03 0.06 -0.45 -0.04 7.15 6.76 1z5lD1 TYR 10 HE2 0.02 0.00 -0.11 -0.04 6.85 6.71 1z5lD1 SER 11 H 0.30 0.74 0.18 -0.55 8.46 9.13 1z5lD1 SER 11 HA -0.10 0.10 0.83 -0.75 4.49 4.56 1z5lD1 SER 11 HB2 0.38 -0.24 0.03 -0.04 3.95 4.08 1z5lD1 SER 11 HB3 0.21 0.28 0.00 -0.04 3.93 4.38 1z5lD1 ARG 12 H -0.05 0.45 0.39 -0.55 8.46 8.70 1z5lD1 ARG 12 HA -0.10 0.08 0.55 -0.75 4.34 4.12 1z5lD1 ARG 12 HB2 -0.17 0.02 0.18 -0.04 1.90 1.89 1z5lD1 ARG 12 HB3 -0.56 -0.03 0.07 -0.04 1.80 1.24 1z5lD1 ARG 12 HG2 -0.18 0.03 0.06 -0.04 1.67 1.54 1z5lD1 ARG 12 HG3 -0.19 -0.04 -0.02 -0.04 1.67 1.38 1z5lD1 ARG 12 HD2 -0.18 -0.03 -0.04 -0.04 3.22 2.94 1z5lD1 ARG 12 HD3 -0.64 -0.00 -0.08 -0.04 3.22 2.45 1z5lD1 HIS 13 H 0.02 -0.03 0.10 -0.55 8.41 7.95 1z5lD1 HIS 13 HA 0.04 0.20 0.80 -0.75 4.63 4.92 1z5lD1 HIS 13 HB2 0.02 -0.00 -0.01 -0.04 3.26 3.23 1z5lD1 HIS 13 HB3 0.02 0.08 0.10 -0.04 3.20 3.36 1z5lD1 HIS 13 HD2 0.00 -0.09 0.06 -0.04 6.97 6.90 1z5lD1 HIS 13 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.64 1z5lD1 PRO 14 HA 0.12 0.15 0.55 -0.51 4.44 4.75 1z5lD1 PRO 14 HB2 0.07 -0.01 0.03 -0.04 2.28 2.33 1z5lD1 PRO 14 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 1z5lD1 PRO 14 HG2 0.06 0.00 0.08 -0.04 2.03 2.14 1z5lD1 PRO 14 HG3 0.07 0.05 0.08 -0.04 2.03 2.19 1z5lD1 PRO 14 HD2 0.14 0.07 0.20 -0.04 3.68 4.05 1z5lD1 PRO 14 HD3 0.14 0.15 0.19 -0.04 3.65 4.09 1z5lD1 PRO 15 HA 0.09 0.04 0.42 -0.51 4.44 4.49 1z5lD1 PRO 15 HB2 0.35 -0.01 -0.06 -0.04 2.28 2.52 1z5lD1 PRO 15 HB3 0.45 -0.07 -0.00 -0.04 2.02 2.36 1z5lD1 PRO 15 HG2 0.22 0.08 0.13 -0.04 2.03 2.42 1z5lD1 PRO 15 HG3 0.46 -0.05 -0.08 -0.04 2.03 2.31 1z5lD1 PRO 15 HD2 0.15 0.05 0.26 -0.04 3.68 4.09 1z5lD1 PRO 15 HD3 0.21 0.23 0.30 -0.04 3.65 4.35 1z5lD1 GLU 16 H 0.01 0.31 0.20 -0.55 8.60 8.57 1z5lD1 GLU 16 HA 0.04 0.06 0.73 -0.75 4.29 4.37 1z5lD1 GLU 16 HB2 0.02 0.03 -0.07 -0.04 2.09 2.02 1z5lD1 GLU 16 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 1z5lD1 GLU 16 HG2 -0.01 0.02 -0.20 -0.04 2.34 2.11 1z5lD1 GLU 16 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 1z5lD1 ASN 17 H 0.04 0.10 0.07 -0.55 8.53 8.19 1z5lD1 ASN 17 HA 0.03 0.43 0.43 -0.75 4.76 4.89 1z5lD1 ASN 17 HB2 0.03 -0.01 0.10 -0.04 2.88 2.96 1z5lD1 ASN 17 HB3 0.03 -0.06 0.05 -0.04 2.79 2.77 1z5lD1 ASN 17 HD21 0.05 0.03 -0.07 -0.04 7.03 7.00 1z5lD1 ASN 17 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.72 1z5lD1 GLY 18 H -0.01 0.49 0.22 -0.55 8.43 8.59 1z5lD1 GLY 18 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.75 1z5lD1 GLY 18 HA3 -0.01 0.04 0.54 -0.51 4.01 4.07 1z5lD1 LYS 19 H -0.06 0.49 -0.34 -0.55 8.42 7.96 1z5lD1 LYS 19 HA -0.05 0.18 0.95 -0.75 4.32 4.65 1z5lD1 LYS 19 HB2 -0.03 -0.04 -0.08 -0.04 1.87 1.67 1z5lD1 LYS 19 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 1z5lD1 LYS 19 HG2 -0.07 0.09 -0.18 -0.04 1.46 1.26 1z5lD1 LYS 19 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.34 1z5lD1 LYS 19 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1z5lD1 LYS 19 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1z5lD1 LYS 19 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1z5lD1 LYS 19 HE3 -0.09 0.05 -0.02 -0.04 2.99 2.89 1z5lD1 PRO 20 HA -0.12 0.06 0.48 -0.51 4.44 4.35 1z5lD1 PRO 20 HB2 -0.05 -0.01 0.11 -0.04 2.28 2.30 1z5lD1 PRO 20 HB3 -0.03 0.01 0.07 -0.04 2.02 2.02 1z5lD1 PRO 20 HG2 -0.04 0.00 0.10 -0.04 2.03 2.06 1z5lD1 PRO 20 HG3 -0.04 0.01 0.07 -0.04 2.03 2.04 1z5lD1 PRO 20 HD2 -0.05 0.07 0.25 -0.04 3.68 3.90 1z5lD1 PRO 20 HD3 -0.05 0.34 0.30 -0.04 3.65 4.20 1z5lD1 ASN 21 H -0.17 0.79 0.50 -0.55 8.53 9.11 1z5lD1 ASN 21 HA 0.15 0.11 0.76 -0.75 4.76 5.03 1z5lD1 ASN 21 HB2 -0.19 0.19 -0.07 -0.04 2.88 2.78 1z5lD1 ASN 21 HB3 -0.20 -0.07 0.01 -0.04 2.79 2.49 1z5lD1 ASN 21 HD21 0.17 0.34 -0.42 -0.04 7.03 7.08 1z5lD1 ASN 21 HD22 0.04 -0.03 -0.21 -0.04 7.74 7.51 1z5lD1 ILE 22 H 0.16 0.17 0.28 -0.55 8.25 8.31 1z5lD1 ILE 22 HA 0.10 0.26 0.94 -0.75 4.18 4.73 1z5lD1 ILE 22 HB -0.04 -0.09 0.11 -0.04 1.89 1.83 1z5lD1 ILE 22 HG12 0.06 0.02 -0.07 -0.04 1.49 1.46 1z5lD1 ILE 22 HG13 0.09 -0.01 -0.50 -0.04 1.21 0.75 1z5lD1 ILE 22 HG23 -0.03 0.02 -0.20 -0.04 0.93 0.67 1z5lD1 ILE 22 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1z5lD1 LEU 23 H -0.31 0.62 0.29 -0.55 8.37 8.42 1z5lD1 LEU 23 HA -0.62 0.17 0.85 -0.75 4.35 4.00 1z5lD1 LEU 23 HB2 -2.60 -0.05 -0.08 -0.04 1.64 -1.14 1z5lD1 LEU 23 HB3 -0.91 -0.02 0.02 -0.04 1.64 0.70 1z5lD1 LEU 23 HG -0.63 0.11 -0.18 -0.04 1.64 0.90 1z5lD1 LEU 23 HD13 -1.35 0.03 -0.20 -0.04 0.93 -0.64 1z5lD1 LEU 23 HD23 -0.87 -0.02 -0.16 -0.04 0.89 -0.20 1z5lD1 ASN 24 H -0.53 0.70 0.38 -0.55 8.53 8.53 1z5lD1 ASN 24 HA -0.21 0.23 1.05 -0.75 4.76 5.07 1z5lD1 ASN 24 HB2 -1.52 0.00 0.05 -0.04 2.88 1.37 1z5lD1 ASN 24 HB3 -0.43 -0.00 -0.00 -0.04 2.79 2.31 1z5lD1 ASN 24 HD21 -0.15 -0.02 -0.18 -0.04 7.03 6.64 1z5lD1 ASN 24 HD22 -0.49 0.05 -0.24 -0.04 7.74 7.02 1z5lD1 CYS 25 H -0.08 0.80 0.33 -0.55 8.50 9.00 1z5lD1 CYS 25 HA -0.00 0.21 0.88 -0.75 4.58 4.91 1z5lD1 CYS 25 HB2 -0.07 -0.01 -0.10 -0.04 2.97 2.75 1z5lD1 CYS 25 HB3 -0.03 -0.04 0.12 -0.04 2.97 2.99 1z5lD1 TYR 26 H 0.30 0.79 0.27 -0.55 8.29 9.10 1z5lD1 TYR 26 HA 0.14 0.18 0.95 -0.75 4.56 5.07 1z5lD1 TYR 26 HB2 0.37 -0.02 0.02 -0.04 3.06 3.39 1z5lD1 TYR 26 HB3 0.25 -0.03 0.19 -0.04 2.98 3.34 1z5lD1 TYR 26 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 1z5lD1 TYR 26 HE2 -0.00 -0.02 -0.14 -0.04 6.85 6.64 1z5lD1 VAL 27 H 0.13 0.66 0.38 -0.55 8.24 8.85 1z5lD1 VAL 27 HA 0.00 0.40 1.08 -0.75 4.13 4.85 1z5lD1 VAL 27 HB 0.11 -0.05 0.07 -0.04 2.12 2.20 1z5lD1 VAL 27 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.73 1z5lD1 VAL 27 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1z5lD1 THR 28 H 0.00 0.52 0.32 -0.55 8.28 8.57 1z5lD1 THR 28 HA 0.09 0.27 1.08 -0.75 4.39 5.08 1z5lD1 THR 28 HB -0.08 -0.07 0.06 -0.04 4.32 4.19 1z5lD1 THR 28 HG23 -0.73 -0.01 -0.30 -0.04 1.22 0.14 1z5lD1 GLN 29 H 0.02 0.17 0.07 -0.55 8.47 8.18 1z5lD1 GLN 29 HA 0.03 -0.05 0.25 -0.75 4.36 3.84 1z5lD1 GLN 29 HB2 0.03 -0.15 -0.57 -0.04 2.15 1.42 1z5lD1 GLN 29 HB3 0.07 0.24 0.06 -0.04 2.02 2.35 1z5lD1 GLN 29 HG2 0.03 0.00 -0.01 -0.04 2.40 2.38 1z5lD1 GLN 29 HG3 0.04 0.02 0.07 -0.04 2.39 2.48 1z5lD1 GLN 29 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 1z5lD1 GLN 29 HE22 0.03 0.05 -0.01 -0.04 7.69 7.71 1z5lD1 PHE 30 H -0.16 0.25 -0.22 -0.55 8.34 7.66 1z5lD1 PHE 30 HA -0.02 0.45 0.87 -0.75 4.62 5.16 1z5lD1 PHE 30 HB2 -0.63 0.03 0.03 -0.04 3.15 2.54 1z5lD1 PHE 30 HB3 -0.22 -0.02 -0.20 -0.04 3.06 2.58 1z5lD1 PHE 30 HD2 -0.09 0.10 -0.39 -0.04 7.28 6.87 1z5lD1 PHE 30 HE2 -0.04 0.05 -0.31 -0.04 7.38 7.04 1z5lD1 PHE 30 HZ 0.03 0.00 -0.26 -0.04 7.32 7.05 1z5lD1 HIS 31 H 0.27 0.53 0.21 -0.55 8.41 8.87 1z5lD1 HIS 31 HA 0.14 -0.08 0.32 -0.75 4.63 4.25 1z5lD1 HIS 31 HB2 0.14 0.10 -0.12 -0.04 3.26 3.34 1z5lD1 HIS 31 HB3 0.12 -0.08 0.03 -0.04 3.20 3.23 1z5lD1 HIS 31 HD2 0.42 0.06 0.09 -0.04 6.97 7.50 1z5lD1 HIS 31 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1z5lD1 PRO 32 HA -1.06 0.12 0.38 -0.51 4.44 3.37 1z5lD1 PRO 32 HB2 -0.39 -0.02 0.07 -0.04 2.28 1.90 1z5lD1 PRO 32 HB3 -0.46 0.06 0.13 -0.04 2.02 1.72 1z5lD1 PRO 32 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1z5lD1 PRO 32 HG3 -0.04 0.07 0.10 -0.04 2.03 2.13 1z5lD1 PRO 32 HD2 -0.10 0.00 0.20 -0.04 3.68 3.75 1z5lD1 PRO 32 HD3 0.06 0.20 0.51 -0.04 3.65 4.38 1z5lD1 PRO 33 HA -0.36 0.11 0.17 -0.51 4.44 3.85 1z5lD1 PRO 33 HB2 -0.61 0.02 0.06 -0.04 2.28 1.71 1z5lD1 PRO 33 HB3 -2.16 0.04 0.09 -0.04 2.02 -0.05 1z5lD1 PRO 33 HG2 -0.87 0.03 0.01 -0.04 2.03 1.16 1z5lD1 PRO 33 HG3 -0.73 0.05 0.06 -0.04 2.03 1.37 1z5lD1 PRO 33 HD2 -0.74 0.10 0.17 -0.04 3.68 3.17 1z5lD1 PRO 33 HD3 -0.84 0.14 0.20 -0.04 3.65 3.11 1z5lD1 HIS 34 H -0.35 0.08 -0.63 -0.55 8.41 6.96 1z5lD1 HIS 34 HA -0.03 0.08 0.64 -0.75 4.63 4.57 1z5lD1 HIS 34 HB2 -0.09 -0.01 0.07 -0.04 3.26 3.19 1z5lD1 HIS 34 HB3 -0.06 0.02 0.02 -0.04 3.20 3.14 1z5lD1 HIS 34 HD2 -0.11 0.01 -0.00 -0.04 6.97 6.83 1z5lD1 HIS 34 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.61 1z5lD1 ILE 35 H 0.05 0.26 0.23 -0.55 8.25 8.24 1z5lD1 ILE 35 HA 0.00 0.21 0.79 -0.75 4.18 4.43 1z5lD1 ILE 35 HB -0.26 0.05 -0.52 -0.04 1.89 1.12 1z5lD1 ILE 35 HG12 -0.24 -0.04 -0.24 -0.04 1.49 0.92 1z5lD1 ILE 35 HG13 -0.14 0.17 -0.01 -0.04 1.21 1.19 1z5lD1 ILE 35 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1z5lD1 ILE 35 HD13 -1.09 -0.01 -0.20 -0.04 0.88 -0.47 1z5lD1 GLU 36 H -0.04 0.60 0.30 -0.55 8.60 8.91 1z5lD1 GLU 36 HA -0.03 0.17 0.97 -0.75 4.29 4.64 1z5lD1 GLU 36 HB2 -0.02 0.03 0.03 -0.04 2.09 2.08 1z5lD1 GLU 36 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 1z5lD1 GLU 36 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 1z5lD1 GLU 36 HG3 -0.03 -0.02 -0.39 -0.04 2.34 1.86 1z5lD1 ILE 37 H -0.03 0.25 0.13 -0.55 8.25 8.05 1z5lD1 ILE 37 HA -0.05 0.30 1.04 -0.75 4.18 4.72 1z5lD1 ILE 37 HB -0.03 -0.00 0.03 -0.04 1.89 1.85 1z5lD1 ILE 37 HG12 -0.08 0.03 -0.16 -0.04 1.49 1.25 1z5lD1 ILE 37 HG13 -0.09 -0.09 -0.52 -0.04 1.21 0.46 1z5lD1 ILE 37 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 1z5lD1 ILE 37 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 1z5lD1 GLN 38 H -0.04 0.68 0.32 -0.55 8.47 8.88 1z5lD1 GLN 38 HA -0.03 0.19 0.85 -0.75 4.36 4.62 1z5lD1 GLN 38 HB2 -0.03 -0.07 -0.01 -0.04 2.15 2.00 1z5lD1 GLN 38 HB3 -0.03 0.02 -0.08 -0.04 2.02 1.89 1z5lD1 GLN 38 HG2 -0.02 0.06 -0.10 -0.04 2.40 2.30 1z5lD1 GLN 38 HG3 -0.03 -0.06 -0.44 -0.04 2.39 1.83 1z5lD1 GLN 38 HE21 -0.02 -0.00 -0.12 -0.04 6.97 6.79 1z5lD1 GLN 38 HE22 -0.02 -0.00 -0.17 -0.04 7.69 7.46 1z5lD1 MET 39 H -0.04 0.27 0.16 -0.55 8.47 8.31 1z5lD1 MET 39 HA -0.05 0.24 1.03 -0.75 4.52 4.99 1z5lD1 MET 39 HB2 -0.06 -0.01 0.02 -0.04 2.15 2.06 1z5lD1 MET 39 HB3 -0.07 0.06 0.04 -0.04 2.03 2.02 1z5lD1 MET 39 HG2 -0.07 0.03 -0.09 -0.04 2.63 2.46 1z5lD1 MET 39 HG3 -0.06 -0.05 -0.23 -0.04 2.56 2.18 1z5lD1 MET 39 HE3 -0.23 -0.00 -0.31 -0.04 2.10 1.53 1z5lD1 LEU 40 H -0.04 0.58 0.20 -0.55 8.37 8.57 1z5lD1 LEU 40 HA -0.01 0.27 0.74 -0.75 4.35 4.59 1z5lD1 LEU 40 HB2 -0.07 -0.13 -0.17 -0.04 1.64 1.23 1z5lD1 LEU 40 HB3 -0.03 -0.02 -0.42 -0.04 1.64 1.13 1z5lD1 LEU 40 HG -0.05 -0.05 -0.54 -0.04 1.64 0.95 1z5lD1 LEU 40 HD13 -0.08 -0.01 -0.30 -0.04 0.93 0.51 1z5lD1 LEU 40 HD23 -0.02 0.05 -0.48 -0.04 0.89 0.40 1z5lD1 LYS 41 H -0.02 0.86 0.20 -0.55 8.42 8.91 1z5lD1 LYS 41 HA -0.28 0.24 0.93 -0.75 4.32 4.45 1z5lD1 LYS 41 HB2 0.05 -0.00 0.00 -0.04 1.87 1.88 1z5lD1 LYS 41 HB3 -0.02 0.07 0.11 -0.04 1.79 1.91 1z5lD1 LYS 41 HG2 -0.19 -0.00 -0.13 -0.04 1.46 1.09 1z5lD1 LYS 41 HG3 -0.57 -0.02 0.01 -0.04 1.46 0.83 1z5lD1 LYS 41 HD2 0.12 0.01 -0.02 -0.04 1.69 1.76 1z5lD1 LYS 41 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1z5lD1 LYS 41 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1z5lD1 LYS 41 HE3 0.20 -0.01 -0.03 -0.04 2.99 3.11 1z5lD1 ASN 42 H -0.16 0.68 0.25 -0.55 8.53 8.76 1z5lD1 ASN 42 HA 0.00 -0.02 0.35 -0.75 4.76 4.34 1z5lD1 ASN 42 HB2 -0.03 0.14 -0.06 -0.04 2.88 2.88 1z5lD1 ASN 42 HB3 -0.01 0.03 0.24 -0.04 2.79 3.01 1z5lD1 ASN 42 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1z5lD1 ASN 42 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 1z5lD1 GLY 43 H 0.04 0.04 -0.39 -0.55 8.43 7.58 1z5lD1 GLY 43 HA2 0.04 -0.03 0.13 -0.51 4.01 3.64 1z5lD1 GLY 43 HA3 0.04 0.11 0.36 -0.51 4.01 4.00 1z5lD1 LYS 44 H -0.01 0.50 -0.61 -0.55 8.42 7.75 1z5lD1 LYS 44 HA -0.00 0.11 0.85 -0.75 4.32 4.52 1z5lD1 LYS 44 HB2 -0.00 0.11 0.06 -0.04 1.87 2.00 1z5lD1 LYS 44 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 1z5lD1 LYS 44 HG2 0.00 0.12 -0.21 -0.04 1.46 1.32 1z5lD1 LYS 44 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1z5lD1 LYS 44 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1z5lD1 LYS 44 HD3 0.00 -0.00 0.05 -0.04 1.68 1.69 1z5lD1 LYS 44 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 1z5lD1 LYS 44 HE3 0.01 0.09 -0.17 -0.04 2.99 2.88 1z5lD1 LYS 45 H -0.01 0.12 0.10 -0.55 8.42 8.08 1z5lD1 LYS 45 HA -0.01 0.07 0.30 -0.75 4.32 3.92 1z5lD1 LYS 45 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.88 1z5lD1 LYS 45 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1z5lD1 LYS 45 HG2 -0.02 0.15 -0.08 -0.04 1.46 1.47 1z5lD1 LYS 45 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1z5lD1 LYS 45 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1z5lD1 LYS 45 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 1z5lD1 LYS 45 HE2 -0.01 -0.03 -0.20 -0.04 2.99 2.71 1z5lD1 LYS 45 HE3 -0.01 0.07 -0.09 -0.04 2.99 2.91 1z5lD1 ILE 46 H -0.01 0.58 0.33 -0.55 8.25 8.60 1z5lD1 ILE 46 HA 0.01 0.13 0.75 -0.75 4.18 4.31 1z5lD1 ILE 46 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1z5lD1 ILE 46 HG12 0.05 0.02 -0.09 -0.04 1.49 1.43 1z5lD1 ILE 46 HG13 0.02 -0.04 -0.12 -0.04 1.21 1.03 1z5lD1 ILE 46 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1z5lD1 ILE 46 HD13 0.10 -0.01 -0.35 -0.04 0.88 0.58 1z5lD1 PRO 47 HA -0.01 0.11 0.54 -0.51 4.44 4.57 1z5lD1 PRO 47 HB2 -0.00 -0.03 0.11 -0.04 2.28 2.32 1z5lD1 PRO 47 HB3 -0.01 0.03 0.08 -0.04 2.02 2.09 1z5lD1 PRO 47 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1z5lD1 PRO 47 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 1z5lD1 PRO 47 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1z5lD1 PRO 47 HD3 0.01 0.35 0.36 -0.04 3.65 4.33 1z5lD1 LYS 48 H -0.01 0.11 -0.00 -0.55 8.42 7.97 1z5lD1 LYS 48 HA -0.03 0.14 0.52 -0.75 4.32 4.20 1z5lD1 LYS 48 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 1z5lD1 LYS 48 HB3 -0.01 -0.03 0.25 -0.04 1.79 1.96 1z5lD1 LYS 48 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1z5lD1 LYS 48 HG3 -0.03 0.07 -0.08 -0.04 1.46 1.37 1z5lD1 LYS 48 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1z5lD1 LYS 48 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1z5lD1 LYS 48 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.93 1z5lD1 LYS 48 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1z5lD1 VAL 49 H -0.05 0.55 0.21 -0.55 8.24 8.39 1z5lD1 VAL 49 HA -0.13 0.14 0.91 -0.75 4.13 4.30 1z5lD1 VAL 49 HB -0.06 0.07 0.14 -0.04 2.12 2.23 1z5lD1 VAL 49 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 1z5lD1 VAL 49 HG23 -0.05 -0.04 -0.24 -0.04 0.95 0.57 1z5lD1 GLU 50 H -0.36 0.61 0.35 -0.55 8.60 8.66 1z5lD1 GLU 50 HA -0.15 0.14 0.85 -0.75 4.29 4.37 1z5lD1 GLU 50 HB2 -0.60 0.05 0.14 -0.04 2.09 1.64 1z5lD1 GLU 50 HB3 -0.58 -0.02 -0.04 -0.04 1.99 1.31 1z5lD1 GLU 50 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.29 1z5lD1 GLU 50 HG3 -0.06 0.02 0.10 -0.04 2.34 2.35 1z5lD1 MET 51 H -0.05 0.20 0.23 -0.55 8.47 8.30 1z5lD1 MET 51 HA 0.01 0.25 1.16 -0.75 4.52 5.19 1z5lD1 MET 51 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1z5lD1 MET 51 HB3 0.03 0.09 0.06 -0.04 2.03 2.17 1z5lD1 MET 51 HG2 -0.05 -0.05 -0.36 -0.04 2.63 2.14 1z5lD1 MET 51 HG3 -0.01 -0.00 0.01 -0.04 2.56 2.51 1z5lD1 MET 51 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 1z5lD1 SER 52 H 0.11 0.63 0.36 -0.55 8.46 9.01 1z5lD1 SER 52 HA 0.09 0.04 0.65 -0.75 4.49 4.51 1z5lD1 SER 52 HB2 0.10 0.01 0.18 -0.04 3.95 4.20 1z5lD1 SER 52 HB3 0.13 -0.02 0.17 -0.04 3.93 4.17 1z5lD1 ASP 53 H 0.05 0.05 0.18 -0.55 8.40 8.13 1z5lD1 ASP 53 HA 0.04 0.08 0.67 -0.75 4.63 4.66 1z5lD1 ASP 53 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1z5lD1 ASP 53 HB3 0.03 0.05 0.11 -0.04 2.70 2.85 1z5lD1 MET 54 H 0.05 0.07 0.18 -0.55 8.47 8.22 1z5lD1 MET 54 HA 0.05 0.13 0.54 -0.75 4.52 4.50 1z5lD1 MET 54 HB2 0.08 0.02 0.17 -0.04 2.15 2.39 1z5lD1 MET 54 HB3 0.08 -0.08 0.18 -0.04 2.03 2.18 1z5lD1 MET 54 HG2 0.08 -0.04 0.02 -0.04 2.63 2.64 1z5lD1 MET 54 HG3 0.28 0.02 -0.17 -0.04 2.56 2.65 1z5lD1 MET 54 HE3 0.16 -0.01 0.04 -0.04 2.10 2.25 1z5lD1 SER 55 H -0.24 0.51 0.40 -0.55 8.46 8.59 1z5lD1 SER 55 HA -0.19 0.11 0.65 -0.75 4.49 4.30 1z5lD1 SER 55 HB2 -0.19 0.07 -0.10 -0.04 3.95 3.69 1z5lD1 SER 55 HB3 -0.76 -0.02 0.01 -0.04 3.93 3.12 1z5lD1 PHE 56 H -0.65 0.22 0.18 -0.55 8.34 7.54 1z5lD1 PHE 56 HA -0.40 0.15 0.70 -0.75 4.62 4.31 1z5lD1 PHE 56 HB2 -0.56 0.04 -0.29 -0.04 3.15 2.30 1z5lD1 PHE 56 HB3 -1.32 0.02 -0.21 -0.04 3.06 1.51 1z5lD1 PHE 56 HD2 -0.31 0.08 -0.19 -0.04 7.28 6.82 1z5lD1 PHE 56 HE2 -0.19 -0.00 -0.05 -0.04 7.38 7.10 1z5lD1 PHE 56 HZ 0.16 -0.02 -0.03 -0.04 7.32 7.39 1z5lD1 SER 57 H 0.11 0.40 0.04 -0.55 8.46 8.47 1z5lD1 SER 57 HA 0.06 0.22 0.67 -0.75 4.49 4.69 1z5lD1 SER 57 HB2 0.02 -0.08 0.03 -0.04 3.95 3.88 1z5lD1 SER 57 HB3 -0.02 -0.14 0.17 -0.04 3.93 3.89 1z5lD1 LYS 58 H -0.09 0.16 0.15 -0.55 8.42 8.08 1z5lD1 LYS 58 HA -0.28 0.13 0.50 -0.75 4.32 3.91 1z5lD1 LYS 58 HB2 -0.12 0.02 0.17 -0.04 1.87 1.90 1z5lD1 LYS 58 HB3 -0.10 -0.02 0.12 -0.04 1.79 1.74 1z5lD1 LYS 58 HG2 -0.09 0.00 0.01 -0.04 1.46 1.34 1z5lD1 LYS 58 HG3 -0.16 0.03 -0.03 -0.04 1.46 1.26 1z5lD1 LYS 58 HD2 -0.19 0.01 0.08 -0.04 1.69 1.54 1z5lD1 LYS 58 HD3 -0.11 -0.00 0.04 -0.04 1.68 1.57 1z5lD1 LYS 58 HE2 -0.11 0.00 0.02 -0.04 2.99 2.87 1z5lD1 LYS 58 HE3 -0.08 -0.00 0.01 -0.04 2.99 2.88 1z5lD1 ASP 59 H -0.08 0.03 -0.17 -0.55 8.40 7.64 1z5lD1 ASP 59 HA -0.04 0.18 0.39 -0.75 4.63 4.40 1z5lD1 ASP 59 HB2 0.03 0.07 0.13 -0.04 2.71 2.91 1z5lD1 ASP 59 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.69 1z5lD1 TRP 60 H -0.20 0.35 -0.78 -0.55 7.97 6.79 1z5lD1 TRP 60 HA -0.11 0.12 0.22 -0.75 4.62 4.10 1z5lD1 TRP 60 HB2 -0.16 0.16 0.10 -0.04 3.23 3.30 1z5lD1 TRP 60 HB3 -0.32 -0.04 0.13 -0.04 3.23 2.95 1z5lD1 TRP 60 HD1 -0.06 0.04 -0.22 -0.04 7.22 6.93 1z5lD1 TRP 60 HE1 -0.03 -0.04 -0.02 -0.04 10.20 10.07 1z5lD1 TRP 60 HE3 -0.80 -0.02 0.01 -0.04 7.59 6.74 1z5lD1 TRP 60 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.37 1z5lD1 TRP 60 HZ3 -0.04 -0.03 -0.01 -0.04 7.13 7.01 1z5lD1 TRP 60 HH2 0.04 -0.03 -0.00 -0.04 7.19 7.15 1z5lD1 SER 61 H 0.04 -0.05 -0.53 -0.55 8.46 7.37 1z5lD1 SER 61 HA 0.06 0.23 0.52 -0.75 4.49 4.54 1z5lD1 SER 61 HB2 0.03 0.03 -0.12 -0.04 3.95 3.85 1z5lD1 SER 61 HB3 0.04 0.09 -0.07 -0.04 3.93 3.95 1z5lD1 PHE 62 H -0.00 0.63 0.26 -0.55 8.34 8.67 1z5lD1 PHE 62 HA -0.14 0.13 0.72 -0.75 4.62 4.58 1z5lD1 PHE 62 HB2 -1.18 0.02 -0.00 -0.04 3.15 1.95 1z5lD1 PHE 62 HB3 -0.55 0.07 0.06 -0.04 3.06 2.59 1z5lD1 PHE 62 HD2 -0.05 0.11 0.04 -0.04 7.28 7.34 1z5lD1 PHE 62 HE2 0.13 -0.02 -0.02 -0.04 7.38 7.44 1z5lD1 PHE 62 HZ -0.06 -0.03 -0.00 -0.04 7.32 7.18 1z5lD1 TYR 63 H -0.29 0.65 0.37 -0.55 8.29 8.47 1z5lD1 TYR 63 HA 0.09 0.35 0.89 -0.75 4.56 5.14 1z5lD1 TYR 63 HB2 -0.04 0.02 0.06 -0.04 3.06 3.06 1z5lD1 TYR 63 HB3 -0.07 -0.10 -0.06 -0.04 2.98 2.70 1z5lD1 TYR 63 HD2 0.10 -0.00 -0.30 -0.04 7.15 6.90 1z5lD1 TYR 63 HE2 -0.01 0.04 -0.41 -0.04 6.85 6.44 1z5lD1 ILE 64 H 0.32 0.63 0.35 -0.55 8.25 9.00 1z5lD1 ILE 64 HA 0.24 0.06 0.52 -0.75 4.18 4.24 1z5lD1 ILE 64 HB 0.20 0.10 -0.06 -0.04 1.89 2.09 1z5lD1 ILE 64 HG12 0.11 -0.05 -0.23 -0.04 1.49 1.28 1z5lD1 ILE 64 HG13 0.13 -0.04 0.03 -0.04 1.21 1.29 1z5lD1 ILE 64 HG23 0.25 -0.01 -0.14 -0.04 0.93 0.99 1z5lD1 ILE 64 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.86 1z5lD1 LEU 65 H 0.23 0.17 0.20 -0.55 8.37 8.41 1z5lD1 LEU 65 HA 0.26 0.30 1.04 -0.75 4.35 5.19 1z5lD1 LEU 65 HB2 0.25 -0.00 0.01 -0.04 1.64 1.85 1z5lD1 LEU 65 HB3 0.18 -0.07 0.12 -0.04 1.64 1.83 1z5lD1 LEU 65 HG 0.13 0.10 -0.36 -0.04 1.64 1.46 1z5lD1 LEU 65 HD13 0.04 -0.00 -0.13 -0.04 0.93 0.80 1z5lD1 LEU 65 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1z5lD1 ALA 66 H 0.09 0.57 0.35 -0.55 8.40 8.86 1z5lD1 ALA 66 HA -0.01 0.43 1.07 -0.75 4.34 5.08 1z5lD1 ALA 66 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.35 1z5lD1 HIS 67 H -0.30 0.66 0.37 -0.55 8.41 8.60 1z5lD1 HIS 67 HA -0.16 0.28 0.95 -0.75 4.63 4.95 1z5lD1 HIS 67 HB2 -0.12 0.01 -0.04 -0.04 3.26 3.07 1z5lD1 HIS 67 HB3 -0.11 -0.01 -0.17 -0.04 3.20 2.87 1z5lD1 HIS 67 HD2 -0.02 0.01 -0.31 -0.04 6.97 6.61 1z5lD1 HIS 67 HE1 -0.02 -0.00 -0.09 -0.04 7.75 7.60 1z5lD1 THR 68 H -0.10 0.60 0.37 -0.55 8.28 8.60 1z5lD1 THR 68 HA -0.06 0.13 0.85 -0.75 4.39 4.56 1z5lD1 THR 68 HB -0.11 -0.04 -0.16 -0.04 4.32 3.96 1z5lD1 THR 68 HG23 -0.15 -0.01 -0.21 -0.04 1.22 0.82 1z5lD1 GLU 69 H 0.01 0.21 0.23 -0.55 8.60 8.50 1z5lD1 GLU 69 HA 0.08 0.20 0.90 -0.75 4.29 4.71 1z5lD1 GLU 69 HB2 0.03 -0.03 0.20 -0.04 2.09 2.25 1z5lD1 GLU 69 HB3 0.04 0.05 0.07 -0.04 1.99 2.11 1z5lD1 GLU 69 HG2 0.05 0.07 0.05 -0.04 2.34 2.46 1z5lD1 GLU 69 HG3 0.05 -0.06 0.06 -0.04 2.34 2.34 1z5lD1 PHE 70 H 0.25 0.52 0.20 -0.55 8.34 8.75 1z5lD1 PHE 70 HA -0.09 0.14 0.54 -0.75 4.62 4.46 1z5lD1 PHE 70 HB2 -0.46 -0.03 -0.02 -0.04 3.15 2.61 1z5lD1 PHE 70 HB3 -0.33 0.04 -0.36 -0.04 3.06 2.37 1z5lD1 PHE 70 HD2 -1.27 0.00 -0.29 -0.04 7.28 5.69 1z5lD1 PHE 70 HE2 -1.20 -0.01 -0.25 -0.04 7.38 5.87 1z5lD1 PHE 70 HZ -0.93 0.03 -0.16 -0.04 7.32 6.22 1z5lD1 THR 71 H -0.08 0.19 -0.02 -0.55 8.28 7.82 1z5lD1 THR 71 HA -0.48 0.33 0.60 -0.75 4.39 4.08 1z5lD1 THR 71 HB -0.14 0.08 -0.34 -0.04 4.32 3.88 1z5lD1 THR 71 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.96 1z5lD1 PRO 72 HA 0.11 -0.02 0.44 -0.51 4.44 4.46 1z5lD1 PRO 72 HB2 0.13 -0.01 -0.23 -0.04 2.28 2.13 1z5lD1 PRO 72 HB3 0.30 0.03 -0.03 -0.04 2.02 2.29 1z5lD1 PRO 72 HG2 -0.17 0.26 -0.03 -0.04 2.03 2.05 1z5lD1 PRO 72 HG3 -0.25 0.01 -0.03 -0.04 2.03 1.71 1z5lD1 PRO 72 HD2 -0.67 0.38 0.12 -0.04 3.68 3.47 1z5lD1 PRO 72 HD3 -2.19 0.04 -0.16 -0.04 3.65 1.31 1z5lD1 THR 73 H 0.31 0.23 0.30 -0.55 8.28 8.56 1z5lD1 THR 73 HA 0.08 0.13 0.84 -0.75 4.39 4.69 1z5lD1 THR 73 HB 0.16 0.02 0.15 -0.04 4.32 4.61 1z5lD1 THR 73 HG23 0.07 -0.30 0.10 -0.04 1.22 1.05 1z5lD1 GLU 74 H 0.07 0.19 0.17 -0.55 8.60 8.48 1z5lD1 GLU 74 HA 0.08 0.21 0.71 -0.75 4.29 4.53 1z5lD1 GLU 74 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 1z5lD1 GLU 74 HB3 0.04 0.02 0.08 -0.04 1.99 2.10 1z5lD1 GLU 74 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 1z5lD1 GLU 74 HG3 0.03 0.04 0.02 -0.04 2.34 2.38 1z5lD1 THR 75 H 0.08 -0.11 -0.19 -0.55 8.28 7.51 1z5lD1 THR 75 HA 0.04 0.25 0.82 -0.75 4.39 4.74 1z5lD1 THR 75 HB 0.03 0.03 0.09 -0.04 4.32 4.43 1z5lD1 THR 75 HG23 0.02 0.00 -0.10 -0.04 1.22 1.11 1z5lD1 ASP 76 H 0.12 0.00 -0.09 -0.55 8.40 7.88 1z5lD1 ASP 76 HA -0.02 0.20 0.96 -0.75 4.63 5.02 1z5lD1 ASP 76 HB2 0.20 -0.07 0.09 -0.04 2.71 2.88 1z5lD1 ASP 76 HB3 -0.24 0.06 -0.01 -0.04 2.70 2.47 1z5lD1 THR 77 H -0.06 0.13 0.20 -0.55 8.28 8.00 1z5lD1 THR 77 HA 0.24 0.25 0.91 -0.75 4.39 5.03 1z5lD1 THR 77 HB 0.27 0.06 0.02 -0.04 4.32 4.63 1z5lD1 THR 77 HG23 0.04 0.04 -0.11 -0.04 1.22 1.14 1z5lD1 TYR 78 H 0.55 0.30 0.20 -0.55 8.29 8.78 1z5lD1 TYR 78 HA 0.09 0.35 1.02 -0.75 4.56 5.27 1z5lD1 TYR 78 HB2 0.27 -0.04 0.06 -0.04 3.06 3.32 1z5lD1 TYR 78 HB3 -0.12 0.07 -0.00 -0.04 2.98 2.89 1z5lD1 TYR 78 HD2 0.25 0.07 -0.12 -0.04 7.15 7.31 1z5lD1 TYR 78 HE2 0.19 -0.01 -0.11 -0.04 6.85 6.88 1z5lD1 ALA 79 H 0.02 0.57 0.30 -0.55 8.40 8.75 1z5lD1 ALA 79 HA -0.11 0.17 0.94 -0.75 4.34 4.58 1z5lD1 ALA 79 HB3 -0.75 -0.01 -0.23 -0.04 1.41 0.39 1z5lD1 CYS 80 H -0.12 0.69 0.27 -0.55 8.50 8.79 1z5lD1 CYS 80 HA -0.07 0.22 1.04 -0.75 4.58 5.01 1z5lD1 CYS 80 HB2 -0.04 -0.03 -0.07 -0.04 2.97 2.79 1z5lD1 CYS 80 HB3 -0.02 -0.04 0.07 -0.04 2.97 2.94 1z5lD1 ARG 81 H -0.06 0.87 0.31 -0.55 8.46 9.03 1z5lD1 ARG 81 HA -0.05 0.35 1.07 -0.75 4.34 4.95 1z5lD1 ARG 81 HB2 -0.06 -0.08 -0.19 -0.04 1.90 1.54 1z5lD1 ARG 81 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.68 1z5lD1 ARG 81 HG2 -0.02 -0.01 -0.37 -0.04 1.67 1.23 1z5lD1 ARG 81 HG3 -0.02 0.02 -0.32 -0.04 1.67 1.30 1z5lD1 ARG 81 HD2 -0.02 -0.02 -0.17 -0.04 3.22 2.96 1z5lD1 ARG 81 HD3 -0.01 0.02 -0.17 -0.04 3.22 3.01 1z5lD1 VAL 82 H -0.03 0.68 0.30 -0.55 8.24 8.64 1z5lD1 VAL 82 HA -0.05 0.33 1.16 -0.75 4.13 4.81 1z5lD1 VAL 82 HB -0.05 0.00 0.04 -0.04 2.12 2.08 1z5lD1 VAL 82 HG13 -0.14 -0.00 -0.23 -0.04 0.97 0.56 1z5lD1 VAL 82 HG23 -0.05 -0.02 -0.32 -0.04 0.95 0.51 1z5lD1 LYS 83 H -0.04 0.69 0.31 -0.55 8.42 8.83 1z5lD1 LYS 83 HA -0.00 0.14 0.93 -0.75 4.32 4.63 1z5lD1 LYS 83 HB2 -0.02 0.00 0.15 -0.04 1.87 1.96 1z5lD1 LYS 83 HB3 -0.02 -0.00 -0.02 -0.04 1.79 1.70 1z5lD1 LYS 83 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 1z5lD1 LYS 83 HG3 -0.01 -0.05 -0.07 -0.04 1.46 1.29 1z5lD1 LYS 83 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1z5lD1 LYS 83 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.56 1z5lD1 LYS 83 HE2 -0.01 0.11 -0.04 -0.04 2.99 3.02 1z5lD1 LYS 83 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1z5lD1 HIS 84 H 0.05 0.34 0.12 -0.55 8.41 8.37 1z5lD1 HIS 84 HA -0.06 0.20 0.84 -0.75 4.63 4.85 1z5lD1 HIS 84 HB2 -0.15 0.01 -0.21 -0.04 3.26 2.88 1z5lD1 HIS 84 HB3 -0.04 -0.02 -0.01 -0.04 3.20 3.08 1z5lD1 HIS 84 HD2 -0.15 0.21 0.11 -0.04 6.97 7.10 1z5lD1 HIS 84 HE1 0.11 0.35 -0.25 -0.04 7.75 7.92 1z5lD1 ALA 85 H -0.75 0.24 0.14 -0.55 8.40 7.49 1z5lD1 ALA 85 HA -0.12 0.13 0.37 -0.75 4.34 3.97 1z5lD1 ALA 85 HB3 -0.20 0.01 0.10 -0.04 1.41 1.28 1z5lD1 SER 86 H -0.02 0.05 -0.26 -0.55 8.46 7.67 1z5lD1 SER 86 HA 0.08 0.07 0.41 -0.75 4.49 4.28 1z5lD1 SER 86 HB2 0.51 -0.05 -0.07 -0.04 3.95 4.29 1z5lD1 SER 86 HB3 0.16 -0.04 -0.17 -0.04 3.93 3.84 1z5lD1 MET 87 H 0.05 0.52 -0.39 -0.55 8.47 8.10 1z5lD1 MET 87 HA 0.04 0.11 0.94 -0.75 4.52 4.85 1z5lD1 MET 87 HB2 0.04 0.05 -0.02 -0.04 2.15 2.18 1z5lD1 MET 87 HB3 0.03 -0.02 0.01 -0.04 2.03 2.01 1z5lD1 MET 87 HG2 0.06 0.04 -0.26 -0.04 2.63 2.44 1z5lD1 MET 87 HG3 0.11 -0.12 -0.20 -0.04 2.56 2.31 1z5lD1 MET 87 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.04 1z5lD1 ALA 88 H 0.02 0.07 0.13 -0.55 8.40 8.07 1z5lD1 ALA 88 HA 0.00 0.07 0.44 -0.75 4.34 4.10 1z5lD1 ALA 88 HB3 0.01 -0.03 0.13 -0.04 1.41 1.48 1z5lD1 GLU 89 H 0.01 0.02 0.04 -0.55 8.60 8.13 1z5lD1 GLU 89 HA 0.00 0.14 0.68 -0.75 4.29 4.36 1z5lD1 GLU 89 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1z5lD1 GLU 89 HB3 0.01 -0.08 0.02 -0.04 1.99 1.89 1z5lD1 GLU 89 HG2 0.02 -0.10 0.03 -0.04 2.34 2.24 1z5lD1 GLU 89 HG3 0.02 0.22 -0.20 -0.04 2.34 2.34 1z5lD1 PRO 90 HA 0.00 0.19 0.50 -0.51 4.44 4.63 1z5lD1 PRO 90 HB2 -0.00 -0.03 -0.17 -0.04 2.28 2.03 1z5lD1 PRO 90 HB3 -0.01 -0.00 -0.17 -0.04 2.02 1.79 1z5lD1 PRO 90 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 1z5lD1 PRO 90 HG3 -0.01 0.05 0.00 -0.04 2.03 2.03 1z5lD1 PRO 90 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1z5lD1 PRO 90 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 1z5lD1 LYS 91 H -0.00 0.61 0.32 -0.55 8.42 8.80 1z5lD1 LYS 91 HA 0.02 0.14 0.90 -0.75 4.32 4.62 1z5lD1 LYS 91 HB2 0.01 0.07 0.05 -0.04 1.87 1.96 1z5lD1 LYS 91 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1z5lD1 LYS 91 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1z5lD1 LYS 91 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1z5lD1 LYS 91 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 1z5lD1 LYS 91 HD3 0.03 -0.04 -0.07 -0.04 1.68 1.55 1z5lD1 LYS 91 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 1z5lD1 LYS 91 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1z5lD1 THR 92 H 0.03 0.24 0.13 -0.55 8.28 8.12 1z5lD1 THR 92 HA -0.05 0.38 1.13 -0.75 4.39 5.10 1z5lD1 THR 92 HB 0.04 -0.02 0.03 -0.04 4.32 4.34 1z5lD1 THR 92 HG23 -0.22 -0.02 -0.29 -0.04 1.22 0.65 1z5lD1 VAL 93 H -0.04 0.66 0.28 -0.55 8.24 8.59 1z5lD1 VAL 93 HA 0.09 0.15 0.99 -0.75 4.13 4.61 1z5lD1 VAL 93 HB 0.07 0.04 0.11 -0.04 2.12 2.30 1z5lD1 VAL 93 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1z5lD1 VAL 93 HG23 0.09 0.02 -0.16 -0.04 0.95 0.87 1z5lD1 TYR 94 H 0.28 0.17 0.10 -0.55 8.29 8.30 1z5lD1 TYR 94 HA 0.14 0.08 0.75 -0.75 4.56 4.77 1z5lD1 TYR 94 HB2 0.05 -0.01 0.08 -0.04 3.06 3.15 1z5lD1 TYR 94 HB3 0.08 0.09 -0.07 -0.04 2.98 3.04 1z5lD1 TYR 94 HD2 0.08 0.05 -0.10 -0.04 7.15 7.14 1z5lD1 TYR 94 HE2 0.03 -0.02 -0.18 -0.04 6.85 6.65 1z5lD1 TRP 95 H 0.40 0.81 0.40 -0.55 7.97 9.03 1z5lD1 TRP 95 HA 0.08 0.08 0.64 -0.75 4.62 4.67 1z5lD1 TRP 95 HB2 0.02 0.01 -0.04 -0.04 3.23 3.17 1z5lD1 TRP 95 HB3 0.16 0.02 0.16 -0.04 3.23 3.53 1z5lD1 TRP 95 HD1 0.04 0.09 -0.29 -0.04 7.22 7.03 1z5lD1 TRP 95 HE1 0.10 -0.12 -0.29 -0.04 10.20 9.85 1z5lD1 TRP 95 HE3 0.37 -0.07 0.01 -0.04 7.59 7.87 1z5lD1 TRP 95 HZ2 0.19 0.13 -0.24 -0.04 7.44 7.48 1z5lD1 TRP 95 HZ3 0.38 0.04 -0.00 -0.04 7.13 7.50 1z5lD1 TRP 95 HH2 0.15 0.04 -0.08 -0.04 7.19 7.26 1z5lD1 ASP 96 H -0.08 0.24 0.17 -0.55 8.40 8.18 1z5lD1 ASP 96 HA -0.25 0.13 0.77 -0.75 4.63 4.53 1z5lD1 ASP 96 HB2 -0.06 0.08 0.11 -0.04 2.71 2.80 1z5lD1 ASP 96 HB3 -0.12 -0.04 0.25 -0.04 2.70 2.75 1z5lD1 ARG 97 H -0.72 0.25 0.07 -0.55 8.46 7.52 1z5lD1 ARG 97 HA -3.23 0.00 0.03 -0.75 4.34 0.39 1z5lD1 ARG 97 HB2 -0.28 0.05 0.18 -0.04 1.90 1.80 1z5lD1 ARG 97 HB3 -0.54 0.03 0.11 -0.04 1.80 1.36 1z5lD1 ARG 97 HG2 -0.27 -0.03 -0.03 -0.04 1.67 1.30 1z5lD1 ARG 97 HG3 -0.14 0.03 0.03 -0.04 1.67 1.55 1z5lD1 ARG 97 HD2 -0.28 -0.08 0.19 -0.04 3.22 3.00 1z5lD1 ARG 97 HD3 -0.10 0.02 0.07 -0.04 3.22 3.16 1z5lD1 ASP 98 H -0.48 1.44 1.12 -0.55 8.40 9.93 1z5lD1 ASP 98 HA -0.03 0.19 0.87 -0.75 4.63 4.90 1z5lD1 ASP 98 HB2 -0.09 -0.01 0.18 -0.04 2.71 2.75 1z5lD1 ASP 98 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 1z5lD1 MET 99 H -0.01 0.24 0.22 -0.55 8.47 8.37 1z5lD1 MET 99 HA 0.17 0.12 0.27 -0.75 4.52 4.32 1z5lD1 MET 99 HB2 0.23 0.02 0.24 -0.04 2.15 2.60 1z5lD1 MET 99 HB3 0.34 -0.00 0.31 -0.04 2.03 2.64 1z5lD1 MET 99 HG2 0.10 0.01 0.09 -0.04 2.63 2.80 1z5lD1 MET 99 HG3 0.07 -0.04 0.14 -0.04 2.56 2.69 1z5lD1 MET 99 HE3 0.10 -0.02 -0.03 -0.04 2.10 2.11