============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 32 1.040 -13.066 -0.522 -14.247 -99.200 -91.000 TRP6 32 1.020 -14.921 -1.884 -13.960 -99.200 -91.000 HIS 40 0.900 -19.727 -10.696 -4.351 -99.200 -91.000 TRP 48 1.040 -6.408 0.370 -20.938 -99.200 -91.000 TRP6 48 1.020 -5.583 2.217 -22.067 -99.200 -91.000 TYR 49 0.840 -1.889 4.567 -15.718 -99.200 -91.000 TRP 55 1.040 -8.065 -7.896 -15.325 -99.200 -91.000 TRP6 55 1.020 -10.090 -7.334 -16.329 -99.200 -91.000 PHE 60 1.000 -10.272 -9.096 -11.407 -99.200 -91.000 TYR 64 0.840 -15.546 -6.988 -13.365 -99.200 -91.000 PHE 66 1.000 -12.486 -0.048 -21.210 -99.200 -91.000 TYR 68 0.840 -10.795 -1.510 -29.681 -99.200 -91.000 PHE 71 1.000 -11.952 6.622 -22.689 -99.200 -91.000 HIS 85 0.900 -21.255 4.382 -5.315 -99.200 -91.000 TYR 86 0.840 -19.711 -1.808 -10.751 -99.200 -91.000 PHE 102 1.000 -22.744 4.493 -15.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z2kA9 CYS 2 H 0.04 -0.04 -0.14 -0.55 8.50 7.80 1z2kA9 CYS 2 HA 0.01 0.04 -0.08 -0.75 4.58 3.80 1z2kA9 CYS 2 HB2 0.03 -0.06 -0.06 -0.04 2.97 2.84 1z2kA9 CYS 2 HB3 0.02 -0.00 -0.11 -0.04 2.97 2.83 1z2kA9 PRO 3 HA 0.01 -0.01 0.33 -0.51 4.44 4.26 1z2kA9 PRO 3 HB2 0.00 0.11 -0.10 -0.04 2.28 2.25 1z2kA9 PRO 3 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1z2kA9 PRO 3 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 1z2kA9 PRO 3 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 1z2kA9 PRO 3 HD2 0.02 0.11 0.02 -0.04 3.68 3.79 1z2kA9 PRO 3 HD3 0.02 0.07 0.07 -0.04 3.65 3.77 1z2kA9 ASP 4 H 0.00 0.02 0.11 -0.55 8.40 7.99 1z2kA9 ASP 4 HA -0.01 0.04 0.39 -0.75 4.63 4.29 1z2kA9 ASP 4 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.80 1z2kA9 ASP 4 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 1z2kA9 SER 5 H -0.03 0.20 0.28 -0.55 8.46 8.36 1z2kA9 SER 5 HA -0.06 0.08 0.80 -0.75 4.49 4.55 1z2kA9 SER 5 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 1z2kA9 SER 5 HB3 -0.10 -0.07 -0.03 -0.04 3.93 3.69 1z2kA9 SER 6 H -0.12 0.24 0.12 -0.55 8.46 8.15 1z2kA9 SER 6 HA -0.29 0.23 0.80 -0.75 4.49 4.48 1z2kA9 SER 6 HB2 -0.07 0.02 -0.17 -0.04 3.95 3.68 1z2kA9 SER 6 HB3 -0.07 -0.01 0.04 -0.04 3.93 3.85 1z2kA9 GLU 7 H -0.40 0.33 0.18 -0.55 8.60 8.17 1z2kA9 GLU 7 HA -0.10 0.17 0.79 -0.75 4.29 4.40 1z2kA9 GLU 7 HB2 -0.13 0.07 -0.12 -0.04 2.09 1.87 1z2kA9 GLU 7 HB3 -0.27 0.01 -0.02 -0.04 1.99 1.66 1z2kA9 GLU 7 HG2 0.01 0.02 -0.08 -0.04 2.34 2.24 1z2kA9 GLU 7 HG3 -0.01 -0.02 -0.37 -0.04 2.34 1.90 1z2kA9 GLU 8 H -0.04 0.20 0.12 -0.55 8.60 8.33 1z2kA9 GLU 8 HA -0.01 0.19 1.04 -0.75 4.29 4.76 1z2kA9 GLU 8 HB2 -0.01 -0.02 -0.03 -0.04 2.09 1.99 1z2kA9 GLU 8 HB3 -0.01 -0.02 0.17 -0.04 1.99 2.09 1z2kA9 GLU 8 HG2 0.00 -0.00 -0.34 -0.04 2.34 1.96 1z2kA9 GLU 8 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 1z2kA9 VAL 9 H 0.02 0.41 0.17 -0.55 8.24 8.29 1z2kA9 VAL 9 HA 0.01 0.10 0.86 -0.75 4.13 4.35 1z2kA9 VAL 9 HB 0.04 -0.00 -0.01 -0.04 2.12 2.10 1z2kA9 VAL 9 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 1z2kA9 VAL 9 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.69 1z2kA9 VAL 10 H -0.00 0.11 0.18 -0.55 8.24 7.97 1z2kA9 VAL 10 HA -0.00 0.24 0.76 -0.75 4.13 4.38 1z2kA9 VAL 10 HB -0.00 0.01 0.07 -0.04 2.12 2.16 1z2kA9 VAL 10 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1z2kA9 VAL 10 HG23 0.00 0.05 0.08 -0.04 0.95 1.04 1z2kA9 GLY 11 H -0.00 0.55 0.33 -0.55 8.43 8.77 1z2kA9 GLY 11 HA2 -0.00 0.21 0.60 -0.51 4.01 4.30 1z2kA9 GLY 11 HA3 -0.01 -0.06 0.12 -0.51 4.01 3.55 1z2kA9 VAL 12 H 0.00 0.26 -0.12 -0.55 8.24 7.83 1z2kA9 VAL 12 HA 0.01 -0.07 0.72 -0.75 4.13 4.03 1z2kA9 VAL 12 HB 0.00 0.03 -0.00 -0.04 2.12 2.12 1z2kA9 VAL 12 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 1z2kA9 VAL 12 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 1z2kA9 SER 13 H 0.02 0.18 -0.03 -0.55 8.46 8.07 1z2kA9 SER 13 HA 0.02 -0.08 0.18 -0.75 4.49 3.86 1z2kA9 SER 13 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 1z2kA9 SER 13 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 1z2kA9 GLY 14 H 0.02 -0.19 -0.20 -0.55 8.43 7.51 1z2kA9 GLY 14 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 1z2kA9 GLY 14 HA3 0.01 0.23 0.80 -0.51 4.01 4.54 1z2kA9 LYS 15 H 0.02 -0.07 0.07 -0.55 8.42 7.90 1z2kA9 LYS 15 HA 0.01 0.33 0.85 -0.75 4.32 4.75 1z2kA9 LYS 15 HB2 0.01 -0.09 -0.13 -0.04 1.87 1.62 1z2kA9 LYS 15 HB3 0.02 -0.11 0.12 -0.04 1.79 1.78 1z2kA9 LYS 15 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1z2kA9 LYS 15 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.32 1z2kA9 LYS 15 HD2 -0.02 -0.11 -0.19 -0.04 1.69 1.33 1z2kA9 LYS 15 HD3 -0.03 0.08 -0.15 -0.04 1.68 1.53 1z2kA9 LYS 15 HE2 -0.01 0.29 0.10 -0.04 2.99 3.34 1z2kA9 LYS 15 HE3 -0.01 0.09 -0.02 -0.04 2.99 3.01 1z2kA9 PRO 16 HA 0.04 0.33 0.89 -0.51 4.44 5.19 1z2kA9 PRO 16 HB2 0.01 0.05 0.17 -0.04 2.28 2.46 1z2kA9 PRO 16 HB3 0.02 -0.02 0.08 -0.04 2.02 2.07 1z2kA9 PRO 16 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1z2kA9 PRO 16 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 1z2kA9 PRO 16 HD2 0.00 0.17 0.05 -0.04 3.68 3.86 1z2kA9 PRO 16 HD3 0.01 0.04 -0.71 -0.04 3.65 2.95 1z2kA9 VAL 17 H 0.02 0.38 -0.00 -0.55 8.24 8.09 1z2kA9 VAL 17 HA -0.03 0.16 0.61 -0.75 4.13 4.12 1z2kA9 VAL 17 HB -0.03 -0.01 -0.05 -0.04 2.12 1.99 1z2kA9 VAL 17 HG13 -0.07 -0.05 -0.14 -0.04 0.97 0.67 1z2kA9 VAL 17 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.82 1z2kA9 GLN 18 H -0.07 0.19 0.09 -0.55 8.47 8.13 1z2kA9 GLN 18 HA -0.11 0.13 0.89 -0.75 4.36 4.52 1z2kA9 GLN 18 HB2 -0.07 0.01 0.04 -0.04 2.15 2.10 1z2kA9 GLN 18 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.99 1z2kA9 GLN 18 HG2 -0.13 0.01 -0.19 -0.04 2.40 2.05 1z2kA9 GLN 18 HG3 -0.08 0.03 -0.12 -0.04 2.39 2.18 1z2kA9 GLN 18 HE21 -0.06 0.00 -0.05 -0.04 6.97 6.82 1z2kA9 GLN 18 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.55 1z2kA9 LEU 19 H -0.20 0.48 0.38 -0.55 8.37 8.47 1z2kA9 LEU 19 HA -0.39 0.04 0.62 -0.75 4.35 3.86 1z2kA9 LEU 19 HB2 -0.29 -0.10 0.10 -0.04 1.64 1.32 1z2kA9 LEU 19 HB3 -0.45 -0.08 0.20 -0.04 1.64 1.26 1z2kA9 LEU 19 HG -0.87 0.02 -0.10 -0.04 1.64 0.65 1z2kA9 LEU 19 HD13 -0.59 -0.01 -0.11 -0.04 0.93 0.17 1z2kA9 LEU 19 HD23 -0.16 -0.02 -0.10 -0.04 0.89 0.56 1z2kA9 ARG 20 H -0.24 0.23 0.09 -0.55 8.46 7.98 1z2kA9 ARG 20 HA -0.24 0.16 1.03 -0.75 4.34 4.54 1z2kA9 ARG 20 HB2 -0.11 -0.02 0.14 -0.04 1.90 1.87 1z2kA9 ARG 20 HB3 -0.14 0.06 -0.01 -0.04 1.80 1.67 1z2kA9 ARG 20 HG2 -0.18 -0.03 -0.32 -0.04 1.67 1.09 1z2kA9 ARG 20 HG3 -0.17 0.05 -0.62 -0.04 1.67 0.89 1z2kA9 ARG 20 HD2 -0.11 -0.03 -0.11 -0.04 3.22 2.94 1z2kA9 ARG 20 HD3 -0.09 0.04 -0.04 -0.04 3.22 3.09 1z2kA9 PRO 21 HA 0.03 0.05 0.42 -0.51 4.44 4.43 1z2kA9 PRO 21 HB2 0.06 -0.05 -0.06 -0.04 2.28 2.18 1z2kA9 PRO 21 HB3 0.02 0.06 -0.03 -0.04 2.02 2.03 1z2kA9 PRO 21 HG2 -0.05 -0.05 -0.09 -0.04 2.03 1.80 1z2kA9 PRO 21 HG3 -0.14 0.02 -0.10 -0.04 2.03 1.77 1z2kA9 PRO 21 HD2 -0.21 0.23 -0.04 -0.04 3.68 3.62 1z2kA9 PRO 21 HD3 -0.29 0.10 -0.32 -0.04 3.65 3.10 1z2kA9 SER 22 H 0.04 0.23 0.15 -0.55 8.46 8.34 1z2kA9 SER 22 HA 0.02 0.00 0.80 -0.75 4.49 4.56 1z2kA9 SER 22 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1z2kA9 SER 22 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1z2kA9 ASN 23 H 0.03 -0.26 0.18 -0.55 8.53 7.94 1z2kA9 ASN 23 HA 0.02 0.08 0.32 -0.75 4.76 4.43 1z2kA9 ASN 23 HB2 0.02 -0.03 0.19 -0.04 2.88 3.02 1z2kA9 ASN 23 HB3 0.02 0.16 0.37 -0.04 2.79 3.30 1z2kA9 ASN 23 HD21 0.05 -0.06 -0.24 -0.04 7.03 6.74 1z2kA9 ASN 23 HD22 0.04 0.23 -0.11 -0.04 7.74 7.86 1z2kA9 ILE 24 H 0.04 -0.34 0.16 -0.55 8.25 7.56 1z2kA9 ILE 24 HA 0.05 0.25 0.70 -0.75 4.18 4.42 1z2kA9 ILE 24 HB 0.13 -0.17 0.22 -0.04 1.89 2.03 1z2kA9 ILE 24 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1z2kA9 ILE 24 HG13 -0.02 -0.08 -0.10 -0.04 1.21 0.97 1z2kA9 ILE 24 HG23 0.20 0.03 -0.10 -0.04 0.93 1.02 1z2kA9 ILE 24 HD13 -0.02 0.05 -0.03 -0.04 0.88 0.83 1z2kA9 GLN 25 H 0.05 -0.15 0.20 -0.55 8.47 8.02 1z2kA9 GLN 25 HA -0.01 0.17 0.60 -0.75 4.36 4.38 1z2kA9 GLN 25 HB2 0.01 0.05 0.10 -0.04 2.15 2.26 1z2kA9 GLN 25 HB3 0.01 0.10 -0.14 -0.04 2.02 1.95 1z2kA9 GLN 25 HG2 0.04 -0.18 -0.07 -0.04 2.40 2.15 1z2kA9 GLN 25 HG3 0.02 0.06 -0.32 -0.04 2.39 2.11 1z2kA9 GLN 25 HE21 0.02 0.03 -0.07 -0.04 6.97 6.90 1z2kA9 GLN 25 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 1z2kA9 THR 26 H 0.03 -0.30 0.15 -0.55 8.28 7.60 1z2kA9 THR 26 HA -0.01 -0.08 0.41 -0.75 4.39 3.96 1z2kA9 THR 26 HB -0.13 -0.03 0.05 -0.04 4.32 4.17 1z2kA9 THR 26 HG23 -0.15 -0.02 -0.27 -0.04 1.22 0.74 1z2kA9 LYS 27 H 0.08 0.06 0.00 -0.55 8.42 8.00 1z2kA9 LYS 27 HA 0.03 0.21 0.66 -0.75 4.32 4.46 1z2kA9 LYS 27 HB2 0.04 0.05 0.16 -0.04 1.87 2.08 1z2kA9 LYS 27 HB3 0.03 0.10 -0.00 -0.04 1.79 1.87 1z2kA9 LYS 27 HG2 0.04 0.05 -0.16 -0.04 1.46 1.35 1z2kA9 LYS 27 HG3 0.04 -0.19 -0.70 -0.04 1.46 0.57 1z2kA9 LYS 27 HD2 0.10 -0.14 -0.12 -0.04 1.69 1.50 1z2kA9 LYS 27 HD3 0.06 0.14 -0.16 -0.04 1.68 1.68 1z2kA9 LYS 27 HE2 0.08 -0.14 -0.06 -0.04 2.99 2.83 1z2kA9 LYS 27 HE3 0.07 0.05 -0.07 -0.04 2.99 2.99 1z2kA9 ASP 28 H 0.06 0.05 0.01 -0.55 8.40 7.97 1z2kA9 ASP 28 HA 0.11 -0.02 0.43 -0.75 4.63 4.40 1z2kA9 ASP 28 HB2 0.05 -0.04 -0.26 -0.04 2.71 2.42 1z2kA9 ASP 28 HB3 0.06 0.17 0.36 -0.04 2.70 3.24 1z2kA9 VAL 29 H 0.18 0.17 0.18 -0.55 8.24 8.23 1z2kA9 VAL 29 HA 0.08 0.17 0.70 -0.75 4.13 4.33 1z2kA9 VAL 29 HB 0.00 0.05 0.06 -0.04 2.12 2.20 1z2kA9 VAL 29 HG13 0.07 0.00 -0.32 -0.04 0.97 0.68 1z2kA9 VAL 29 HG23 0.18 -0.04 -0.10 -0.04 0.95 0.95 1z2kA9 SER 30 H -0.01 0.13 0.20 -0.55 8.46 8.24 1z2kA9 SER 30 HA 0.33 0.01 0.72 -0.75 4.49 4.79 1z2kA9 SER 30 HB2 -0.70 -0.07 0.24 -0.04 3.95 3.38 1z2kA9 SER 30 HB3 -0.32 -0.05 0.22 -0.04 3.93 3.74 1z2kA9 VAL 31 H 0.25 0.35 0.25 -0.55 8.24 8.54 1z2kA9 VAL 31 HA -0.19 0.19 1.03 -0.75 4.13 4.40 1z2kA9 VAL 31 HB -0.39 -0.08 0.09 -0.04 2.12 1.70 1z2kA9 VAL 31 HG13 -0.19 0.02 -0.09 -0.04 0.97 0.66 1z2kA9 VAL 31 HG23 -0.55 0.03 -0.20 -0.04 0.95 0.19 1z2kA9 GLN 32 H -0.02 0.54 0.34 -0.55 8.47 8.79 1z2kA9 GLN 32 HA 0.23 0.07 0.71 -0.75 4.36 4.61 1z2kA9 GLN 32 HB2 0.03 -0.07 -0.07 -0.04 2.15 2.00 1z2kA9 GLN 32 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 1z2kA9 GLN 32 HG2 0.08 0.11 0.05 -0.04 2.40 2.59 1z2kA9 GLN 32 HG3 0.06 0.04 0.28 -0.04 2.39 2.72 1z2kA9 GLN 32 HE21 0.10 -0.04 -0.01 -0.04 6.97 6.98 1z2kA9 GLN 32 HE22 0.06 -0.03 -0.04 -0.04 7.69 7.65 1z2kA9 TRP 33 H 0.32 0.42 0.31 -0.55 7.97 8.48 1z2kA9 TRP 33 HA -0.02 0.20 1.06 -0.75 4.62 5.11 1z2kA9 TRP 33 HB2 -0.04 0.03 -0.04 -0.04 3.23 3.14 1z2kA9 TRP 33 HB3 -0.00 -0.04 -0.09 -0.04 3.23 3.06 1z2kA9 TRP 33 HD1 0.00 -0.04 -0.01 -0.04 7.22 7.13 1z2kA9 TRP 33 HE1 0.08 -0.03 -0.04 -0.04 10.20 10.17 1z2kA9 TRP 33 HE3 -0.18 0.07 -0.22 -0.04 7.59 7.23 1z2kA9 TRP 33 HZ2 0.50 -0.04 -0.12 -0.04 7.44 7.75 1z2kA9 TRP 33 HZ3 -0.38 0.03 -0.16 -0.04 7.13 6.58 1z2kA9 TRP 33 HH2 -0.49 -0.06 -0.15 -0.04 7.19 6.45 1z2kA9 LYS 34 H 0.12 0.44 0.35 -0.55 8.42 8.77 1z2kA9 LYS 34 HA -0.21 0.20 0.96 -0.75 4.32 4.52 1z2kA9 LYS 34 HB2 -0.03 -0.00 0.10 -0.04 1.87 1.90 1z2kA9 LYS 34 HB3 0.02 -0.03 0.11 -0.04 1.79 1.86 1z2kA9 LYS 34 HG2 0.01 -0.06 -0.36 -0.04 1.46 1.01 1z2kA9 LYS 34 HG3 -0.05 0.20 0.10 -0.04 1.46 1.68 1z2kA9 LYS 34 HD2 0.02 -0.05 -0.12 -0.04 1.69 1.50 1z2kA9 LYS 34 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.50 1z2kA9 LYS 34 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1z2kA9 LYS 34 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.92 1z2kA9 LYS 35 H -0.18 0.57 0.34 -0.55 8.42 8.60 1z2kA9 LYS 35 HA -0.04 0.35 0.85 -0.75 4.32 4.73 1z2kA9 LYS 35 HB2 -0.39 0.02 -0.26 -0.04 1.87 1.19 1z2kA9 LYS 35 HB3 -0.81 -0.00 -0.13 -0.04 1.79 0.81 1z2kA9 LYS 35 HG2 -0.56 -0.02 -0.81 -0.04 1.46 0.03 1z2kA9 LYS 35 HG3 -0.54 0.02 -0.12 -0.04 1.46 0.78 1z2kA9 LYS 35 HD2 -2.34 0.03 -0.19 -0.04 1.69 -0.85 1z2kA9 LYS 35 HD3 -1.37 -0.06 -0.19 -0.04 1.68 0.02 1z2kA9 LYS 35 HE2 -0.68 -0.09 -0.15 -0.04 2.99 2.03 1z2kA9 LYS 35 HE3 -0.45 -0.01 -0.14 -0.04 2.99 2.35 1z2kA9 THR 36 H 0.11 0.42 0.12 -0.55 8.28 8.38 1z2kA9 THR 36 HA 0.03 0.09 0.97 -0.75 4.39 4.73 1z2kA9 THR 36 HB 0.16 0.01 0.29 -0.04 4.32 4.73 1z2kA9 THR 36 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.14 1z2kA9 GLU 37 H 0.02 0.43 0.16 -0.55 8.60 8.66 1z2kA9 GLU 37 HA 0.08 0.27 0.89 -0.75 4.29 4.77 1z2kA9 GLU 37 HB2 0.02 0.03 0.32 -0.04 2.09 2.41 1z2kA9 GLU 37 HB3 -0.08 0.03 0.07 -0.04 1.99 1.97 1z2kA9 GLU 37 HG2 0.02 0.16 -0.21 -0.04 2.34 2.27 1z2kA9 GLU 37 HG3 -0.07 -0.06 -0.12 -0.04 2.34 2.05 1z2kA9 GLN 38 H 0.10 0.30 0.17 -0.55 8.47 8.49 1z2kA9 GLN 38 HA 0.08 0.17 0.54 -0.75 4.36 4.39 1z2kA9 GLN 38 HB2 0.06 -0.01 -0.05 -0.04 2.15 2.10 1z2kA9 GLN 38 HB3 0.07 0.07 0.03 -0.04 2.02 2.15 1z2kA9 GLN 38 HG2 0.04 0.05 -0.05 -0.04 2.40 2.40 1z2kA9 GLN 38 HG3 0.04 -0.09 0.12 -0.04 2.39 2.42 1z2kA9 GLN 38 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1z2kA9 GLN 38 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1z2kA9 GLY 39 H 0.04 0.12 0.08 -0.55 8.43 8.12 1z2kA9 GLY 39 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.89 1z2kA9 GLY 39 HA3 0.05 0.16 0.51 -0.51 4.01 4.22 1z2kA9 SER 40 H -0.06 0.12 0.12 -0.55 8.46 8.09 1z2kA9 SER 40 HA -0.13 0.00 0.35 -0.75 4.49 3.96 1z2kA9 SER 40 HB2 -0.55 0.17 0.01 -0.04 3.95 3.54 1z2kA9 SER 40 HB3 -0.20 -0.03 0.11 -0.04 3.93 3.77 1z2kA9 HIS 41 H -0.06 -0.25 -1.79 -0.55 8.41 5.76 1z2kA9 HIS 41 HA -0.01 0.15 0.76 -0.75 4.63 4.78 1z2kA9 HIS 41 HB2 0.02 0.05 -0.75 -0.04 3.26 2.54 1z2kA9 HIS 41 HB3 0.01 -0.12 0.07 -0.04 3.20 3.11 1z2kA9 HIS 41 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.95 1z2kA9 HIS 41 HE1 0.02 -0.30 -0.13 -0.04 7.75 7.30 1z2kA9 ARG 42 H 0.12 0.11 0.23 -0.55 8.46 8.37 1z2kA9 ARG 42 HA 0.05 0.04 0.67 -0.75 4.34 4.34 1z2kA9 ARG 42 HB2 0.03 0.00 -0.07 -0.04 1.90 1.82 1z2kA9 ARG 42 HB3 0.02 -0.06 0.16 -0.04 1.80 1.88 1z2kA9 ARG 42 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.57 1z2kA9 ARG 42 HG3 0.02 0.14 0.08 -0.04 1.67 1.88 1z2kA9 ARG 42 HD2 0.01 0.03 -0.32 -0.04 3.22 2.89 1z2kA9 ARG 42 HD3 0.04 -0.16 -0.60 -0.04 3.22 2.45 1z2kA9 LYS 43 H 0.02 0.11 0.19 -0.55 8.42 8.19 1z2kA9 LYS 43 HA 0.01 0.05 0.98 -0.75 4.32 4.60 1z2kA9 LYS 43 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 1z2kA9 LYS 43 HB3 0.02 0.03 0.09 -0.04 1.79 1.89 1z2kA9 LYS 43 HG2 0.02 -0.04 0.15 -0.04 1.46 1.55 1z2kA9 LYS 43 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1z2kA9 LYS 43 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1z2kA9 LYS 43 HD3 0.04 -0.04 -0.22 -0.04 1.68 1.42 1z2kA9 LYS 43 HE2 0.04 0.00 -0.30 -0.04 2.99 2.70 1z2kA9 LYS 43 HE3 0.03 -0.02 -0.12 -0.04 2.99 2.85 1z2kA9 ILE 44 H -0.04 0.58 0.47 -0.55 8.25 8.71 1z2kA9 ILE 44 HA -0.00 0.14 0.84 -0.75 4.18 4.40 1z2kA9 ILE 44 HB -0.04 -0.03 0.02 -0.04 1.89 1.81 1z2kA9 ILE 44 HG12 0.04 0.21 0.27 -0.04 1.49 1.97 1z2kA9 ILE 44 HG13 0.01 0.16 0.13 -0.04 1.21 1.47 1z2kA9 ILE 44 HG23 0.01 -0.02 0.05 -0.04 0.93 0.93 1z2kA9 ILE 44 HD13 -0.00 -0.09 -0.00 -0.04 0.88 0.75 1z2kA9 GLU 45 H -0.00 0.22 0.25 -0.55 8.60 8.52 1z2kA9 GLU 45 HA -0.07 0.08 0.73 -0.75 4.29 4.27 1z2kA9 GLU 45 HB2 -0.01 0.04 -0.03 -0.04 2.09 2.06 1z2kA9 GLU 45 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 1z2kA9 GLU 45 HG2 0.01 -0.02 0.11 -0.04 2.34 2.40 1z2kA9 GLU 45 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 1z2kA9 ILE 46 H -0.00 0.16 0.02 -0.55 8.25 7.88 1z2kA9 ILE 46 HA 0.23 -0.11 0.31 -0.75 4.18 3.85 1z2kA9 ILE 46 HB -0.94 0.67 0.34 -0.04 1.89 1.92 1z2kA9 ILE 46 HG12 -0.41 -0.03 -0.43 -0.04 1.49 0.58 1z2kA9 ILE 46 HG13 -1.15 0.02 -0.24 -0.04 1.21 -0.20 1z2kA9 ILE 46 HG23 -0.76 -0.04 0.04 -0.04 0.93 0.14 1z2kA9 ILE 46 HD13 -0.34 -0.02 -0.08 -0.04 0.88 0.40 1z2kA9 LEU 47 H -0.73 0.20 0.33 -0.55 8.37 7.62 1z2kA9 LEU 47 HA -0.19 0.24 0.58 -0.75 4.35 4.22 1z2kA9 LEU 47 HB2 0.36 -0.08 0.06 -0.04 1.64 1.95 1z2kA9 LEU 47 HB3 0.52 -0.02 -0.01 -0.04 1.64 2.08 1z2kA9 LEU 47 HG -0.55 0.03 -0.19 -0.04 1.64 0.89 1z2kA9 LEU 47 HD13 -0.39 -0.01 -0.12 -0.04 0.93 0.37 1z2kA9 LEU 47 HD23 0.02 0.01 -0.22 -0.04 0.89 0.67 1z2kA9 ASN 48 H -0.13 0.29 0.21 -0.55 8.53 8.35 1z2kA9 ASN 48 HA 0.06 0.11 0.93 -0.75 4.76 5.10 1z2kA9 ASN 48 HB2 0.01 0.05 -0.12 -0.04 2.88 2.78 1z2kA9 ASN 48 HB3 -0.01 -0.02 0.25 -0.04 2.79 2.98 1z2kA9 ASN 48 HD21 0.12 -0.02 -0.02 -0.04 7.03 7.07 1z2kA9 ASN 48 HD22 0.32 -0.03 -0.08 -0.04 7.74 7.91 1z2kA9 TRP 49 H 0.12 0.94 0.46 -0.55 7.97 8.94 1z2kA9 TRP 49 HA -0.14 0.25 0.86 -0.75 4.62 4.84 1z2kA9 TRP 49 HB2 -0.30 -0.00 0.11 -0.04 3.23 3.00 1z2kA9 TRP 49 HB3 -0.27 -0.26 0.31 -0.04 3.23 2.98 1z2kA9 TRP 49 HD1 -0.33 -0.01 -0.10 -0.04 7.22 6.73 1z2kA9 TRP 49 HE1 -0.13 0.05 -0.16 -0.04 10.20 9.92 1z2kA9 TRP 49 HE3 -0.21 -0.26 -0.22 -0.04 7.59 6.86 1z2kA9 TRP 49 HZ2 -0.04 0.09 -0.09 -0.04 7.44 7.36 1z2kA9 TRP 49 HZ3 -0.05 0.14 0.06 -0.04 7.13 7.24 1z2kA9 TRP 49 HH2 -0.01 0.07 0.09 -0.04 7.19 7.30 1z2kA9 TYR 50 H -0.80 0.21 0.11 -0.55 8.29 7.26 1z2kA9 TYR 50 HA -0.15 0.10 0.88 -0.75 4.56 4.64 1z2kA9 TYR 50 HB2 -0.26 0.11 0.09 -0.04 3.06 2.96 1z2kA9 TYR 50 HB3 -0.23 -0.00 0.12 -0.04 2.98 2.83 1z2kA9 TYR 50 HD2 -0.07 0.00 -0.16 -0.04 7.15 6.88 1z2kA9 TYR 50 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1z2kA9 ASN 51 H -0.44 0.21 -0.02 -0.55 8.53 7.73 1z2kA9 ASN 51 HA -0.01 0.05 0.38 -0.75 4.76 4.42 1z2kA9 ASN 51 HB2 -0.23 0.10 0.23 -0.04 2.88 2.94 1z2kA9 ASN 51 HB3 -0.07 0.02 0.03 -0.04 2.79 2.73 1z2kA9 ASN 51 HD21 0.07 0.02 -0.07 -0.04 7.03 7.02 1z2kA9 ASN 51 HD22 0.13 0.04 -0.11 -0.04 7.74 7.76 1z2kA9 ASP 52 H -0.68 0.98 0.26 -0.55 8.40 8.41 1z2kA9 ASP 52 HA -0.35 0.07 0.40 -0.75 4.63 3.99 1z2kA9 ASP 52 HB2 -0.09 0.09 -0.19 -0.04 2.71 2.48 1z2kA9 ASP 52 HB3 -0.16 0.01 0.02 -0.04 2.70 2.53 1z2kA9 GLY 53 H -1.01 -0.04 -0.07 -0.55 8.43 6.77 1z2kA9 GLY 53 HA2 -0.24 0.27 0.93 -0.51 4.01 4.47 1z2kA9 GLY 53 HA3 -0.28 0.04 0.44 -0.51 4.01 3.70 1z2kA9 PRO 54 HA -0.16 0.09 0.60 -0.51 4.44 4.46 1z2kA9 PRO 54 HB2 -0.17 0.01 0.09 -0.04 2.28 2.17 1z2kA9 PRO 54 HB3 0.12 -0.01 0.01 -0.04 2.02 2.10 1z2kA9 PRO 54 HG2 0.03 0.05 0.10 -0.04 2.03 2.16 1z2kA9 PRO 54 HG3 0.11 0.03 -0.03 -0.04 2.03 2.10 1z2kA9 PRO 54 HD2 -0.11 0.15 0.14 -0.04 3.68 3.82 1z2kA9 PRO 54 HD3 -0.21 0.16 -0.58 -0.04 3.65 2.97 1z2kA9 SER 55 H -0.24 0.52 0.22 -0.55 8.46 8.42 1z2kA9 SER 55 HA -0.24 0.12 0.96 -0.75 4.49 4.58 1z2kA9 SER 55 HB2 -0.07 0.05 0.03 -0.04 3.95 3.92 1z2kA9 SER 55 HB3 -0.10 -0.01 -0.07 -0.04 3.93 3.71 1z2kA9 TRP 56 H 0.02 0.12 0.15 -0.55 7.97 7.71 1z2kA9 TRP 56 HA -0.19 0.22 0.48 -0.75 4.62 4.38 1z2kA9 TRP 56 HB2 -1.88 -0.08 -0.06 -0.04 3.23 1.17 1z2kA9 TRP 56 HB3 -1.22 -0.07 -0.06 -0.04 3.23 1.85 1z2kA9 TRP 56 HD1 -0.31 0.01 0.14 -0.04 7.22 7.01 1z2kA9 TRP 56 HE1 -0.08 0.10 0.02 -0.04 10.20 10.20 1z2kA9 TRP 56 HE3 0.19 -0.05 -0.12 -0.04 7.59 7.57 1z2kA9 TRP 56 HZ2 0.08 0.04 -0.02 -0.04 7.44 7.50 1z2kA9 TRP 56 HZ3 0.52 -0.07 -0.10 -0.04 7.13 7.45 1z2kA9 TRP 56 HH2 0.23 0.09 -0.05 -0.04 7.19 7.42 1z2kA9 SER 57 H 0.21 0.08 0.11 -0.55 8.46 8.31 1z2kA9 SER 57 HA 0.10 0.19 0.94 -0.75 4.49 4.96 1z2kA9 SER 57 HB2 0.06 -0.13 0.14 -0.04 3.95 3.98 1z2kA9 SER 57 HB3 0.06 -0.05 0.18 -0.04 3.93 4.08 1z2kA9 ASN 58 H 0.31 0.19 -0.12 -0.55 8.53 8.36 1z2kA9 ASN 58 HA 0.41 -0.09 0.38 -0.75 4.76 4.70 1z2kA9 ASN 58 HB2 0.12 0.04 -0.20 -0.04 2.88 2.80 1z2kA9 ASN 58 HB3 0.09 0.06 -0.02 -0.04 2.79 2.88 1z2kA9 ASN 58 HD21 0.12 -0.07 0.03 -0.04 7.03 7.07 1z2kA9 ASN 58 HD22 0.08 0.05 0.03 -0.04 7.74 7.86 1z2kA9 VAL 59 H -0.55 -0.25 0.16 -0.55 8.24 7.05 1z2kA9 VAL 59 HA -0.14 0.32 0.94 -0.75 4.13 4.50 1z2kA9 VAL 59 HB -0.22 0.09 -0.02 -0.04 2.12 1.92 1z2kA9 VAL 59 HG13 0.10 0.01 -0.26 -0.04 0.97 0.78 1z2kA9 VAL 59 HG23 -1.84 -0.05 -0.04 -0.04 0.95 -1.02 1z2kA9 SER 60 H -0.97 -0.57 0.31 -0.55 8.46 6.68 1z2kA9 SER 60 HA -0.15 0.11 0.24 -0.75 4.49 3.94 1z2kA9 SER 60 HB2 -0.07 0.20 0.36 -0.04 3.95 4.40 1z2kA9 SER 60 HB3 -0.20 -0.05 -0.33 -0.04 3.93 3.30 1z2kA9 PHE 61 H -0.84 -0.48 0.22 -0.55 8.34 6.69 1z2kA9 PHE 61 HA -0.37 0.03 0.29 -0.75 4.62 3.81 1z2kA9 PHE 61 HB2 -0.17 0.03 0.19 -0.04 3.15 3.17 1z2kA9 PHE 61 HB3 -0.42 0.12 0.07 -0.04 3.06 2.79 1z2kA9 PHE 61 HD2 -0.44 0.10 0.05 -0.04 7.28 6.94 1z2kA9 PHE 61 HE2 0.11 0.08 -0.38 -0.04 7.38 7.14 1z2kA9 PHE 61 HZ 0.24 0.02 -0.16 -0.04 7.32 7.38 1z2kA9 SER 62 H -0.19 -0.26 0.31 -0.55 8.46 7.78 1z2kA9 SER 62 HA -0.08 0.03 0.44 -0.75 4.49 4.13 1z2kA9 SER 62 HB2 -0.05 0.06 0.06 -0.04 3.95 3.98 1z2kA9 SER 62 HB3 -0.07 0.13 -0.06 -0.04 3.93 3.89 1z2kA9 ASP 63 H -0.17 -0.03 0.28 -0.55 8.40 7.92 1z2kA9 ASP 63 HA -0.08 0.18 0.81 -0.75 4.63 4.78 1z2kA9 ASP 63 HB2 -0.07 0.03 0.09 -0.04 2.71 2.72 1z2kA9 ASP 63 HB3 -0.05 -0.11 0.10 -0.04 2.70 2.60 1z2kA9 ILE 64 H -0.13 0.35 0.21 -0.55 8.25 8.14 1z2kA9 ILE 64 HA -0.63 0.07 0.67 -0.75 4.18 3.53 1z2kA9 ILE 64 HB -0.50 0.30 -0.05 -0.04 1.89 1.60 1z2kA9 ILE 64 HG12 -0.34 -0.19 -0.71 -0.04 1.49 0.21 1z2kA9 ILE 64 HG13 -0.27 0.09 -0.30 -0.04 1.21 0.69 1z2kA9 ILE 64 HG23 -1.35 -0.03 0.05 -0.04 0.93 -0.44 1z2kA9 ILE 64 HD13 -0.63 0.01 -0.11 -0.04 0.88 0.11 1z2kA9 TYR 65 H -1.34 0.07 0.14 -0.55 8.29 6.61 1z2kA9 TYR 65 HA 0.21 0.04 0.80 -0.75 4.56 4.86 1z2kA9 TYR 65 HB2 0.74 -0.01 -0.11 -0.04 3.06 3.64 1z2kA9 TYR 65 HB3 0.45 0.06 -0.11 -0.04 2.98 3.34 1z2kA9 TYR 65 HD2 0.59 -0.09 -0.11 -0.04 7.15 7.50 1z2kA9 TYR 65 HE2 0.12 -0.01 -0.10 -0.04 6.85 6.82 1z2kA9 GLY 66 H 0.30 0.95 0.40 -0.55 8.43 9.53 1z2kA9 GLY 66 HA2 0.38 0.12 0.88 -0.51 4.01 4.88 1z2kA9 GLY 66 HA3 0.18 0.05 0.29 -0.51 4.01 4.02 1z2kA9 PHE 67 H 0.40 0.15 0.13 -0.55 8.34 8.47 1z2kA9 PHE 67 HA -0.02 0.21 0.93 -0.75 4.62 4.98 1z2kA9 PHE 67 HB2 0.07 -0.08 0.04 -0.04 3.15 3.13 1z2kA9 PHE 67 HB3 0.05 -0.02 0.02 -0.04 3.06 3.07 1z2kA9 PHE 67 HD2 -0.15 -0.11 -0.19 -0.04 7.28 6.80 1z2kA9 PHE 67 HE2 -0.24 -0.03 -0.06 -0.04 7.38 7.01 1z2kA9 PHE 67 HZ -0.05 -0.06 0.05 -0.04 7.32 7.22 1z2kA9 ASP 68 H -0.70 0.58 0.25 -0.55 8.40 7.98 1z2kA9 ASP 68 HA -0.01 0.14 0.77 -0.75 4.63 4.77 1z2kA9 ASP 68 HB2 -0.16 0.02 -0.27 -0.04 2.71 2.27 1z2kA9 ASP 68 HB3 -0.26 -0.02 -0.11 -0.04 2.70 2.27 1z2kA9 TYR 69 H -0.78 0.15 0.10 -0.55 8.29 7.21 1z2kA9 TYR 69 HA -0.01 0.18 0.73 -0.75 4.56 4.71 1z2kA9 TYR 69 HB2 -0.06 -0.07 0.11 -0.04 3.06 3.01 1z2kA9 TYR 69 HB3 -0.00 0.06 0.01 -0.04 2.98 3.00 1z2kA9 TYR 69 HD2 0.03 0.02 -0.17 -0.04 7.15 6.98 1z2kA9 TYR 69 HE2 0.03 0.03 -0.02 -0.04 6.85 6.84 1z2kA9 GLY 70 H 0.04 0.20 0.12 -0.55 8.43 8.24 1z2kA9 GLY 70 HA2 0.03 0.03 0.29 -0.51 4.01 3.86 1z2kA9 GLY 70 HA3 -0.03 0.22 0.74 -0.51 4.01 4.44 1z2kA9 ASP 71 H -0.17 -0.04 -0.17 -0.55 8.40 7.48 1z2kA9 ASP 71 HA -0.48 0.00 0.35 -0.75 4.63 3.75 1z2kA9 ASP 71 HB2 -0.15 0.26 0.14 -0.04 2.71 2.92 1z2kA9 ASP 71 HB3 -0.16 -0.01 -0.16 -0.04 2.70 2.34 1z2kA9 PHE 72 H -0.15 0.32 -0.03 -0.55 8.34 7.93 1z2kA9 PHE 72 HA -0.02 0.08 0.71 -0.75 4.62 4.64 1z2kA9 PHE 72 HB2 -0.08 0.10 0.05 -0.04 3.15 3.18 1z2kA9 PHE 72 HB3 -0.07 0.00 0.01 -0.04 3.06 2.96 1z2kA9 PHE 72 HD2 -0.00 -0.04 0.03 -0.04 7.28 7.23 1z2kA9 PHE 72 HE2 -0.18 -0.07 0.00 -0.04 7.38 7.09 1z2kA9 PHE 72 HZ -0.08 -0.11 -0.01 -0.04 7.32 7.08 1z2kA9 ALA 73 H -0.65 0.35 0.22 -0.55 8.40 7.77 1z2kA9 ALA 73 HA -0.41 0.21 0.89 -0.75 4.34 4.28 1z2kA9 ALA 73 HB3 -0.34 0.02 -0.11 -0.04 1.41 0.95 1z2kA9 LEU 74 H -0.46 0.97 0.32 -0.55 8.37 8.65 1z2kA9 LEU 74 HA -0.47 0.11 0.80 -0.75 4.35 4.04 1z2kA9 LEU 74 HB2 -0.70 0.01 -0.19 -0.04 1.64 0.71 1z2kA9 LEU 74 HB3 -0.66 0.04 0.05 -0.04 1.64 1.03 1z2kA9 LEU 74 HG -1.98 -0.03 -0.14 -0.04 1.64 -0.55 1z2kA9 LEU 74 HD13 -0.40 -0.02 -0.48 -0.04 0.93 -0.01 1z2kA9 LEU 74 HD23 0.23 -0.02 -0.16 -0.04 0.89 0.89 1z2kA9 SER 75 H -0.04 0.65 0.26 -0.55 8.46 8.78 1z2kA9 SER 75 HA -0.07 -0.01 1.09 -0.75 4.49 4.74 1z2kA9 SER 75 HB2 -0.07 -0.08 0.04 -0.04 3.95 3.80 1z2kA9 SER 75 HB3 0.00 0.03 0.14 -0.04 3.93 4.07 1z2kA9 ILE 76 H 0.05 0.28 0.18 -0.55 8.25 8.21 1z2kA9 ILE 76 HA 0.50 -0.01 0.71 -0.75 4.18 4.62 1z2kA9 ILE 76 HB 0.11 0.02 0.12 -0.04 1.89 2.10 1z2kA9 ILE 76 HG12 0.10 -0.03 -0.08 -0.04 1.49 1.44 1z2kA9 ILE 76 HG13 0.31 0.09 -0.07 -0.04 1.21 1.50 1z2kA9 ILE 76 HG23 0.14 0.01 -0.10 -0.04 0.93 0.93 1z2kA9 ILE 76 HD13 0.22 -0.02 -0.14 -0.04 0.88 0.90 1z2kA9 LYS 77 H 0.35 0.15 -0.42 -0.55 8.42 7.95 1z2kA9 LYS 77 HA 0.09 0.01 0.67 -0.75 4.32 4.34 1z2kA9 LYS 77 HB2 0.08 0.04 -0.16 -0.04 1.87 1.78 1z2kA9 LYS 77 HB3 0.08 0.27 0.19 -0.04 1.79 2.29 1z2kA9 LYS 77 HG2 0.03 -0.04 -0.26 -0.04 1.46 1.15 1z2kA9 LYS 77 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.41 1z2kA9 LYS 77 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 1z2kA9 LYS 77 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1z2kA9 LYS 77 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1z2kA9 LYS 77 HE3 0.01 0.03 0.15 -0.04 2.99 3.14 1z2kA9 SER 78 H 0.08 -0.24 0.03 -0.55 8.46 7.79 1z2kA9 SER 78 HA 0.02 0.21 0.57 -0.75 4.49 4.53 1z2kA9 SER 78 HB2 0.03 0.05 -0.06 -0.04 3.95 3.92 1z2kA9 SER 78 HB3 0.04 0.12 -0.50 -0.04 3.93 3.56 1z2kA9 ALA 79 H 0.06 -0.27 0.09 -0.55 8.40 7.73 1z2kA9 ALA 79 HA 0.03 -0.30 0.34 -0.75 4.34 3.66 1z2kA9 ALA 79 HB3 0.02 0.13 -0.08 -0.04 1.41 1.43 1z2kA9 LYS 80 H 0.04 -0.02 -0.32 -0.55 8.42 7.57 1z2kA9 LYS 80 HA 0.05 0.31 0.90 -0.75 4.32 4.82 1z2kA9 LYS 80 HB2 0.06 -0.17 -0.05 -0.04 1.87 1.66 1z2kA9 LYS 80 HB3 0.10 0.09 0.10 -0.04 1.79 2.04 1z2kA9 LYS 80 HG2 0.03 -0.21 -0.36 -0.04 1.46 0.88 1z2kA9 LYS 80 HG3 0.04 0.05 -0.06 -0.04 1.46 1.46 1z2kA9 LYS 80 HD2 0.03 0.05 -0.48 -0.04 1.69 1.26 1z2kA9 LYS 80 HD3 0.02 0.12 -0.03 -0.04 1.68 1.75 1z2kA9 LYS 80 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.97 1z2kA9 LYS 80 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 1z2kA9 LEU 81 H 0.11 0.28 0.13 -0.55 8.37 8.33 1z2kA9 LEU 81 HA 0.06 -0.01 0.29 -0.75 4.35 3.94 1z2kA9 LEU 81 HB2 0.08 0.01 0.11 -0.04 1.64 1.80 1z2kA9 LEU 81 HB3 0.21 0.09 0.04 -0.04 1.64 1.93 1z2kA9 LEU 81 HG 0.14 0.18 0.01 -0.04 1.64 1.92 1z2kA9 LEU 81 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 1z2kA9 LEU 81 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.89 1z2kA9 GLN 82 H 0.03 -0.15 -0.98 -0.55 8.47 6.83 1z2kA9 GLN 82 HA -0.59 0.22 0.26 -0.75 4.36 3.50 1z2kA9 GLN 82 HB2 -0.58 0.06 -0.06 -0.04 2.15 1.53 1z2kA9 GLN 82 HB3 -0.65 0.00 -0.03 -0.04 2.02 1.30 1z2kA9 GLN 82 HG2 -0.03 -0.23 -0.07 -0.04 2.40 2.03 1z2kA9 GLN 82 HG3 -0.00 0.05 -0.40 -0.04 2.39 2.00 1z2kA9 GLN 82 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.87 1z2kA9 GLN 82 HE22 -0.02 0.07 -0.04 -0.04 7.69 7.65 1z2kA9 ASP 83 H 0.00 0.29 -0.21 -0.55 8.40 7.94 1z2kA9 ASP 83 HA 0.13 -0.01 0.22 -0.75 4.63 4.21 1z2kA9 ASP 83 HB2 0.01 -0.03 -0.07 -0.04 2.71 2.58 1z2kA9 ASP 83 HB3 0.01 0.01 -0.04 -0.04 2.70 2.64 1z2kA9 SER 84 H 0.02 0.09 -0.55 -0.55 8.46 7.48 1z2kA9 SER 84 HA -0.01 -0.07 0.09 -0.75 4.49 3.75 1z2kA9 SER 84 HB2 0.02 -0.62 0.10 -0.04 3.95 3.41 1z2kA9 SER 84 HB3 0.05 0.31 0.21 -0.04 3.93 4.46 1z2kA9 GLY 85 H 0.01 0.16 0.50 -0.55 8.43 8.56 1z2kA9 GLY 85 HA2 0.14 0.05 0.62 -0.51 4.01 4.31 1z2kA9 GLY 85 HA3 0.26 0.06 0.27 -0.51 4.01 4.09 1z2kA9 HIS 86 H 0.25 0.34 0.30 -0.55 8.41 8.75 1z2kA9 HIS 86 HA 0.15 0.11 0.85 -0.75 4.63 4.98 1z2kA9 HIS 86 HB2 0.08 0.01 0.18 -0.04 3.26 3.49 1z2kA9 HIS 86 HB3 0.09 -0.07 0.30 -0.04 3.20 3.48 1z2kA9 HIS 86 HD2 0.05 -0.02 0.01 -0.04 6.97 6.96 1z2kA9 HIS 86 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.69 1z2kA9 TYR 87 H 0.18 0.62 0.48 -0.55 8.29 9.02 1z2kA9 TYR 87 HA 0.06 0.14 0.80 -0.75 4.56 4.80 1z2kA9 TYR 87 HB2 0.12 0.17 0.28 -0.04 3.06 3.58 1z2kA9 TYR 87 HB3 0.16 -0.05 0.00 -0.04 2.98 3.05 1z2kA9 TYR 87 HD2 0.10 -0.12 -0.37 -0.04 7.15 6.71 1z2kA9 TYR 87 HE2 0.07 0.01 -0.14 -0.04 6.85 6.74 1z2kA9 LEU 88 H 0.17 0.41 0.24 -0.55 8.37 8.65 1z2kA9 LEU 88 HA 0.11 0.18 0.84 -0.75 4.35 4.74 1z2kA9 LEU 88 HB2 0.05 0.02 -0.26 -0.04 1.64 1.40 1z2kA9 LEU 88 HB3 0.09 -0.03 0.15 -0.04 1.64 1.80 1z2kA9 LEU 88 HG 0.07 0.02 -0.21 -0.04 1.64 1.49 1z2kA9 LEU 88 HD13 0.04 0.04 -0.19 -0.04 0.93 0.78 1z2kA9 LEU 88 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.84 1z2kA9 LEU 89 H 0.18 0.61 0.28 -0.55 8.37 8.90 1z2kA9 LEU 89 HA 0.16 0.09 0.88 -0.75 4.35 4.72 1z2kA9 LEU 89 HB2 0.09 0.01 0.09 -0.04 1.64 1.79 1z2kA9 LEU 89 HB3 0.05 -0.01 0.04 -0.04 1.64 1.68 1z2kA9 LEU 89 HG -0.13 -0.01 -0.09 -0.04 1.64 1.36 1z2kA9 LEU 89 HD13 -0.04 0.03 -0.09 -0.04 0.93 0.78 1z2kA9 LEU 89 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 1z2kA9 GLU 90 H 0.07 0.47 0.41 -0.55 8.60 9.00 1z2kA9 GLU 90 HA 0.00 0.18 0.89 -0.75 4.29 4.61 1z2kA9 GLU 90 HB2 0.04 0.03 -0.03 -0.04 2.09 2.09 1z2kA9 GLU 90 HB3 0.02 0.05 -0.10 -0.04 1.99 1.92 1z2kA9 GLU 90 HG2 0.05 -0.03 -0.18 -0.04 2.34 2.13 1z2kA9 GLU 90 HG3 0.05 0.12 -0.51 -0.04 2.34 1.96 1z2kA9 ILE 91 H -0.05 0.32 0.19 -0.55 8.25 8.16 1z2kA9 ILE 91 HA -0.14 0.12 1.02 -0.75 4.18 4.43 1z2kA9 ILE 91 HB -0.12 0.04 0.18 -0.04 1.89 1.95 1z2kA9 ILE 91 HG12 -0.44 0.24 0.14 -0.04 1.49 1.39 1z2kA9 ILE 91 HG13 -0.40 -0.05 -0.10 -0.04 1.21 0.62 1z2kA9 ILE 91 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1z2kA9 ILE 91 HD13 -0.60 -0.03 -0.04 -0.04 0.88 0.17 1z2kA9 THR 92 H -0.10 0.21 0.07 -0.55 8.28 7.91 1z2kA9 THR 92 HA -0.03 -0.04 0.39 -0.75 4.39 3.96 1z2kA9 THR 92 HB -0.01 0.17 -0.13 -0.04 4.32 4.31 1z2kA9 THR 92 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1z2kA9 ASN 93 H 0.00 0.29 0.40 -0.55 8.53 8.67 1z2kA9 ASN 93 HA 0.02 0.08 0.45 -0.75 4.76 4.55 1z2kA9 ASN 93 HB2 0.03 0.02 -0.33 -0.04 2.88 2.57 1z2kA9 ASN 93 HB3 0.02 0.01 0.03 -0.04 2.79 2.81 1z2kA9 ASN 93 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 1z2kA9 ASN 93 HD22 0.03 0.17 0.10 -0.04 7.74 7.99 1z2kA9 THR 94 H 0.02 0.05 0.06 -0.55 8.28 7.86 1z2kA9 THR 94 HA 0.01 0.08 0.38 -0.75 4.39 4.11 1z2kA9 THR 94 HB 0.01 0.04 0.15 -0.04 4.32 4.48 1z2kA9 THR 94 HG23 0.01 0.03 0.02 -0.04 1.22 1.25 1z2kA9 GLY 95 H 0.01 0.25 0.05 -0.55 8.43 8.19 1z2kA9 GLY 95 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 1z2kA9 GLY 95 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 1z2kA9 GLY 96 H 0.01 0.12 0.01 -0.55 8.43 8.02 1z2kA9 GLY 96 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 1z2kA9 GLY 96 HA3 0.01 -0.06 0.41 -0.51 4.01 3.86 1z2kA9 LYS 97 H 0.01 0.07 0.12 -0.55 8.42 8.07 1z2kA9 LYS 97 HA 0.01 0.11 0.49 -0.75 4.32 4.18 1z2kA9 LYS 97 HB2 0.01 -0.04 0.16 -0.04 1.87 1.95 1z2kA9 LYS 97 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1z2kA9 LYS 97 HG2 0.01 -0.06 0.17 -0.04 1.46 1.53 1z2kA9 LYS 97 HG3 0.01 0.03 0.08 -0.04 1.46 1.53 1z2kA9 LYS 97 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.54 1z2kA9 LYS 97 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1z2kA9 LYS 97 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1z2kA9 LYS 97 HE3 0.00 -0.00 0.04 -0.04 2.99 2.99 1z2kA9 VAL 98 H 0.01 0.12 0.05 -0.55 8.24 7.86 1z2kA9 VAL 98 HA 0.01 0.16 0.57 -0.75 4.13 4.12 1z2kA9 VAL 98 HB 0.01 0.03 0.08 -0.04 2.12 2.20 1z2kA9 VAL 98 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 1z2kA9 VAL 98 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.84 1z2kA9 CYS 99 H 0.01 -0.04 0.17 -0.55 8.50 8.09 1z2kA9 CYS 99 HA 0.01 0.10 0.54 -0.75 4.58 4.48 1z2kA9 CYS 99 HB2 0.01 -0.06 -0.45 -0.04 2.97 2.43 1z2kA9 CYS 99 HB3 0.01 0.10 -0.03 -0.04 2.97 3.00 1z2kA9 ASN 100 H 0.02 -0.14 0.22 -0.55 8.53 8.08 1z2kA9 ASN 100 HA 0.02 0.31 1.03 -0.75 4.76 5.37 1z2kA9 ASN 100 HB2 0.04 0.02 -0.01 -0.04 2.88 2.89 1z2kA9 ASN 100 HB3 0.03 0.00 -0.02 -0.04 2.79 2.76 1z2kA9 ASN 100 HD21 0.03 0.03 -0.33 -0.04 7.03 6.72 1z2kA9 ASN 100 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.65 1z2kA9 LYS 101 H 0.06 0.51 0.26 -0.55 8.42 8.70 1z2kA9 LYS 101 HA -0.00 0.17 0.93 -0.75 4.32 4.66 1z2kA9 LYS 101 HB2 0.14 0.02 -0.04 -0.04 1.87 1.95 1z2kA9 LYS 101 HB3 0.07 0.12 -0.15 -0.04 1.79 1.78 1z2kA9 LYS 101 HG2 0.09 0.22 0.18 -0.04 1.46 1.91 1z2kA9 LYS 101 HG3 0.24 -0.14 0.09 -0.04 1.46 1.61 1z2kA9 LYS 101 HD2 0.04 -0.06 -0.10 -0.04 1.69 1.53 1z2kA9 LYS 101 HD3 0.17 -0.04 -0.10 -0.04 1.68 1.68 1z2kA9 LYS 101 HE2 0.07 0.05 -0.19 -0.04 2.99 2.87 1z2kA9 LYS 101 HE3 0.04 0.06 -0.31 -0.04 2.99 2.74 1z2kA9 ASN 102 H -0.08 0.39 0.32 -0.55 8.53 8.61 1z2kA9 ASN 102 HA -0.00 0.22 0.87 -0.75 4.76 5.09 1z2kA9 ASN 102 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 1z2kA9 ASN 102 HB3 -0.08 -0.03 0.19 -0.04 2.79 2.83 1z2kA9 ASN 102 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.94 1z2kA9 ASN 102 HD22 -0.01 -0.06 -0.10 -0.04 7.74 7.53 1z2kA9 PHE 103 H -0.04 0.61 0.25 -0.55 8.34 8.60 1z2kA9 PHE 103 HA -0.05 0.13 0.79 -0.75 4.62 4.74 1z2kA9 PHE 103 HB2 0.03 -0.05 -0.04 -0.04 3.15 3.04 1z2kA9 PHE 103 HB3 -0.11 -0.03 -0.03 -0.04 3.06 2.85 1z2kA9 PHE 103 HD2 -0.04 -0.02 -0.28 -0.04 7.28 6.90 1z2kA9 PHE 103 HE2 -0.04 -0.02 -0.13 -0.04 7.38 7.15 1z2kA9 PHE 103 HZ -0.04 0.00 -0.12 -0.04 7.32 7.12 1z2kA9 GLN 104 H -0.02 0.49 0.30 -0.55 8.47 8.69 1z2kA9 GLN 104 HA 0.05 0.15 0.94 -0.75 4.36 4.74 1z2kA9 GLN 104 HB2 0.09 -0.02 0.09 -0.04 2.15 2.28 1z2kA9 GLN 104 HB3 0.02 -0.05 0.27 -0.04 2.02 2.23 1z2kA9 GLN 104 HG2 0.06 -0.03 -0.06 -0.04 2.40 2.32 1z2kA9 GLN 104 HG3 0.03 0.01 -0.37 -0.04 2.39 2.02 1z2kA9 GLN 104 HE21 0.10 -0.10 -0.16 -0.04 6.97 6.77 1z2kA9 GLN 104 HE22 0.05 0.12 -0.18 -0.04 7.69 7.63 1z2kA9 LEU 105 H -0.08 0.55 0.44 -0.55 8.37 8.73 1z2kA9 LEU 105 HA -0.07 0.26 0.84 -0.75 4.35 4.63 1z2kA9 LEU 105 HB2 -0.45 0.16 0.30 -0.04 1.64 1.60 1z2kA9 LEU 105 HB3 -0.15 -0.08 -0.25 -0.04 1.64 1.11 1z2kA9 LEU 105 HG -0.33 -0.04 -0.08 -0.04 1.64 1.15 1z2kA9 LEU 105 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.64 1z2kA9 LEU 105 HD23 -0.31 -0.00 -0.22 -0.04 0.89 0.32 1z2kA9 LEU 106 H -0.03 0.43 0.09 -0.55 8.37 8.31 1z2kA9 LEU 106 HA 0.01 0.09 0.70 -0.75 4.35 4.39 1z2kA9 LEU 106 HB2 0.02 0.07 -0.21 -0.04 1.64 1.47 1z2kA9 LEU 106 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1z2kA9 LEU 106 HG 0.01 -0.02 -0.27 -0.04 1.64 1.32 1z2kA9 LEU 106 HD13 0.02 0.03 -0.00 -0.04 0.93 0.94 1z2kA9 LEU 106 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1z2kA9 ILE 107 H 0.01 0.14 0.02 -0.55 8.25 7.87 1z2kA9 ILE 107 HA 0.00 0.09 0.64 -0.75 4.18 4.15 1z2kA9 ILE 107 HB 0.02 -0.08 -0.18 -0.04 1.89 1.60 1z2kA9 ILE 107 HG12 0.03 0.03 0.05 -0.04 1.49 1.56 1z2kA9 ILE 107 HG13 0.03 0.03 -0.18 -0.04 1.21 1.05 1z2kA9 ILE 107 HG23 0.01 -0.04 -0.26 -0.04 0.93 0.59 1z2kA9 ILE 107 HD13 0.02 0.10 -0.13 -0.04 0.88 0.84 1z2kA9 LEU 108 H 0.01 0.22 0.10 -0.55 8.37 8.15 1z2kA9 LEU 108 HA 0.01 0.14 0.70 -0.75 4.35 4.45 1z2kA9 LEU 108 HB2 0.01 0.12 0.17 -0.04 1.64 1.89 1z2kA9 LEU 108 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 1z2kA9 LEU 108 HG 0.01 -0.12 -0.04 -0.04 1.64 1.45 1z2kA9 LEU 108 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1z2kA9 LEU 108 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1z2kA9 ASP 109 H 0.01 0.17 0.08 -0.55 8.40 8.11 1z2kA9 ASP 109 HA 0.02 0.14 0.41 -0.75 4.63 4.44 1z2kA9 ASP 109 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1z2kA9 ASP 109 HB3 0.02 0.04 0.04 -0.04 2.70 2.75