============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 -17.700 -10.809 6.205 -99.200 -91.000 PHE 34 1.000 -16.423 -29.527 -2.121 -99.200 -91.000 TYR 38 0.840 -20.123 -29.574 2.531 -99.200 -91.000 HIS 53 0.900 -6.776 -13.189 -5.582 -99.200 -91.000 PHE 112 1.000 -17.352 -31.900 -14.442 -99.200 -91.000 HIS 126 0.900 -23.534 -15.327 -6.312 -99.200 -91.000 HIS 130 0.900 -18.389 -14.068 -5.517 -99.200 -91.000 PHE 136 1.000 -25.885 -10.015 -4.114 -99.200 -91.000 TYR 139 0.840 -24.940 -9.068 -12.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6lC1 VAL 2 HA 0.03 -0.07 0.13 -0.75 4.13 3.46 3k6lC1 VAL 2 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 3k6lC1 VAL 2 HG13 0.02 0.05 -0.12 -0.04 0.97 0.88 3k6lC1 VAL 2 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 3k6lC1 LEU 3 H 0.01 0.11 0.04 -0.55 8.37 7.98 3k6lC1 LEU 3 HA 0.00 0.09 0.54 -0.75 4.35 4.23 3k6lC1 LEU 3 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.54 3k6lC1 LEU 3 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 3k6lC1 LEU 3 HG -0.00 -0.02 -0.06 -0.04 1.64 1.52 3k6lC1 LEU 3 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3k6lC1 LEU 3 HD23 -0.01 0.02 0.02 -0.04 0.89 0.89 3k6lC1 GLN 4 H -0.01 0.12 0.14 -0.55 8.47 8.17 3k6lC1 GLN 4 HA 0.00 0.15 0.74 -0.75 4.36 4.50 3k6lC1 GLN 4 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.15 3k6lC1 GLN 4 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 3k6lC1 GLN 4 HG2 -0.01 0.05 -0.18 -0.04 2.40 2.22 3k6lC1 GLN 4 HG3 -0.01 0.01 0.06 -0.04 2.39 2.40 3k6lC1 GLN 4 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 3k6lC1 GLN 4 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3k6lC1 VAL 5 H 0.03 0.15 0.14 -0.55 8.24 8.01 3k6lC1 VAL 5 HA 0.02 0.18 0.67 -0.75 4.13 4.26 3k6lC1 VAL 5 HB 0.12 -0.02 0.10 -0.04 2.12 2.28 3k6lC1 VAL 5 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 3k6lC1 VAL 5 HG23 0.02 0.00 -0.06 -0.04 0.95 0.86 3k6lC1 LEU 6 H 0.05 0.62 0.33 -0.55 8.37 8.82 3k6lC1 LEU 6 HA 0.08 0.02 0.67 -0.75 4.35 4.37 3k6lC1 LEU 6 HB2 0.05 -0.02 0.17 -0.04 1.64 1.81 3k6lC1 LEU 6 HB3 0.06 -0.04 0.01 -0.04 1.64 1.63 3k6lC1 LEU 6 HG 0.02 0.17 -0.02 -0.04 1.64 1.76 3k6lC1 LEU 6 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 3k6lC1 LEU 6 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 3k6lC1 HIS 7 H 0.17 0.10 0.24 -0.55 8.41 8.37 3k6lC1 HIS 7 HA 0.03 0.22 0.90 -0.75 4.63 5.03 3k6lC1 HIS 7 HB2 0.01 -0.09 0.16 -0.04 3.26 3.31 3k6lC1 HIS 7 HB3 0.02 0.13 0.12 -0.04 3.20 3.43 3k6lC1 HIS 7 HD2 0.02 0.02 -0.38 -0.04 6.97 6.58 3k6lC1 HIS 7 HE1 0.02 -0.04 0.02 -0.04 7.75 7.70 3k6lC1 ILE 8 H 0.03 0.59 0.34 -0.55 8.25 8.65 3k6lC1 ILE 8 HA 0.03 0.02 0.54 -0.75 4.18 4.01 3k6lC1 ILE 8 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 3k6lC1 ILE 8 HG12 -0.02 0.16 0.27 -0.04 1.49 1.86 3k6lC1 ILE 8 HG13 0.01 0.01 0.06 -0.04 1.21 1.25 3k6lC1 ILE 8 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 3k6lC1 ILE 8 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 3k6lC1 PRO 9 HA -0.00 0.05 0.28 -0.51 4.44 4.26 3k6lC1 PRO 9 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 3k6lC1 PRO 9 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3k6lC1 PRO 9 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3k6lC1 PRO 9 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 3k6lC1 PRO 9 HD2 0.02 0.02 0.17 -0.04 3.68 3.86 3k6lC1 PRO 9 HD3 0.03 0.26 0.53 -0.04 3.65 4.42 3k6lC1 ASP 10 H 0.03 0.31 0.07 -0.55 8.40 8.26 3k6lC1 ASP 10 HA 0.02 -0.06 0.33 -0.75 4.63 4.17 3k6lC1 ASP 10 HB2 0.05 0.54 0.22 -0.04 2.71 3.48 3k6lC1 ASP 10 HB3 0.04 -0.08 -0.00 -0.04 2.70 2.62 3k6lC1 GLU 11 H 0.01 0.11 0.16 -0.55 8.60 8.34 3k6lC1 GLU 11 HA -0.00 0.22 0.47 -0.75 4.29 4.23 3k6lC1 GLU 11 HB2 -0.00 0.00 0.13 -0.04 2.09 2.18 3k6lC1 GLU 11 HB3 -0.00 -0.00 0.00 -0.04 1.99 1.95 3k6lC1 GLU 11 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3k6lC1 GLU 11 HG3 -0.02 -0.00 0.10 -0.04 2.34 2.38 3k6lC1 ARG 12 H 0.03 0.07 -0.15 -0.55 8.46 7.85 3k6lC1 ARG 12 HA 0.03 0.10 0.47 -0.75 4.34 4.18 3k6lC1 ARG 12 HB2 0.09 0.03 0.01 -0.04 1.90 1.98 3k6lC1 ARG 12 HB3 0.20 0.06 0.08 -0.04 1.80 2.09 3k6lC1 ARG 12 HG2 0.03 0.02 0.01 -0.04 1.67 1.70 3k6lC1 ARG 12 HG3 0.04 -0.10 0.04 -0.04 1.67 1.61 3k6lC1 ARG 12 HD2 0.11 0.05 0.02 -0.04 3.22 3.36 3k6lC1 ARG 12 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 3k6lC1 LEU 13 H 0.05 0.23 -0.52 -0.55 8.37 7.58 3k6lC1 LEU 13 HA 0.09 0.11 0.44 -0.75 4.35 4.23 3k6lC1 LEU 13 HB2 0.02 0.27 -0.06 -0.04 1.64 1.82 3k6lC1 LEU 13 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.54 3k6lC1 LEU 13 HG 0.06 -0.12 -0.15 -0.04 1.64 1.40 3k6lC1 LEU 13 HD13 0.05 0.02 -0.33 -0.04 0.93 0.63 3k6lC1 LEU 13 HD23 0.10 0.02 -0.07 -0.04 0.89 0.90 3k6lC1 ARG 14 H 0.01 0.34 -0.48 -0.55 8.46 7.78 3k6lC1 ARG 14 HA -0.03 0.28 0.78 -0.75 4.34 4.62 3k6lC1 ARG 14 HB2 -0.03 -0.00 0.04 -0.04 1.90 1.87 3k6lC1 ARG 14 HB3 -0.04 -0.01 0.14 -0.04 1.80 1.85 3k6lC1 ARG 14 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 3k6lC1 ARG 14 HG3 -0.03 -0.08 0.03 -0.04 1.67 1.55 3k6lC1 ARG 14 HD2 -0.04 -0.04 -0.29 -0.04 3.22 2.82 3k6lC1 ARG 14 HD3 -0.04 -0.04 -0.07 -0.04 3.22 3.02 3k6lC1 LYS 15 H 0.03 0.19 -0.35 -0.55 8.42 7.74 3k6lC1 LYS 15 HA -0.05 0.02 0.43 -0.75 4.32 3.97 3k6lC1 LYS 15 HB2 -0.12 0.08 0.01 -0.04 1.87 1.81 3k6lC1 LYS 15 HB3 -0.23 0.00 -0.06 -0.04 1.79 1.46 3k6lC1 LYS 15 HG2 -0.13 -0.02 -0.02 -0.04 1.46 1.25 3k6lC1 LYS 15 HG3 -0.09 -0.00 0.07 -0.04 1.46 1.40 3k6lC1 LYS 15 HD2 -0.22 -0.08 0.01 -0.04 1.69 1.36 3k6lC1 LYS 15 HD3 -1.09 0.03 0.00 -0.04 1.68 0.58 3k6lC1 LYS 15 HE2 -0.32 0.05 -0.02 -0.04 2.99 2.67 3k6lC1 LYS 15 HE3 -0.17 -0.02 -0.01 -0.04 2.99 2.75 3k6lC1 VAL 16 H -0.03 0.07 0.11 -0.55 8.24 7.84 3k6lC1 VAL 16 HA 0.01 0.23 0.69 -0.75 4.13 4.31 3k6lC1 VAL 16 HB -0.01 -0.09 0.13 -0.04 2.12 2.10 3k6lC1 VAL 16 HG13 0.00 0.03 -0.05 -0.04 0.97 0.91 3k6lC1 VAL 16 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 3k6lC1 ALA 17 H 0.04 0.59 0.26 -0.55 8.40 8.74 3k6lC1 ALA 17 HA 0.09 0.05 0.30 -0.75 4.34 4.03 3k6lC1 ALA 17 HB3 0.05 -0.05 -0.21 -0.04 1.41 1.16 3k6lC1 LYS 18 H 0.05 0.47 0.26 -0.55 8.42 8.64 3k6lC1 LYS 18 HA 0.01 0.16 0.73 -0.75 4.32 4.47 3k6lC1 LYS 18 HB2 0.03 -0.01 0.19 -0.04 1.87 2.04 3k6lC1 LYS 18 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 3k6lC1 LYS 18 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 3k6lC1 LYS 18 HG3 0.01 0.04 0.10 -0.04 1.46 1.57 3k6lC1 LYS 18 HD2 0.01 -0.01 0.05 -0.04 1.69 1.71 3k6lC1 LYS 18 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 3k6lC1 LYS 18 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 3k6lC1 LYS 18 HE3 0.02 0.03 0.05 -0.04 2.99 3.04 3k6lC1 PRO 19 HA 0.01 -0.03 0.59 -0.51 4.44 4.51 3k6lC1 PRO 19 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 3k6lC1 PRO 19 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 3k6lC1 PRO 19 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 3k6lC1 PRO 19 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 3k6lC1 PRO 19 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 3k6lC1 PRO 19 HD3 0.01 0.24 0.21 -0.04 3.65 4.08 3k6lC1 VAL 20 H 0.01 0.11 0.16 -0.55 8.24 7.97 3k6lC1 VAL 20 HA 0.01 0.02 0.51 -0.75 4.13 3.92 3k6lC1 VAL 20 HB 0.02 0.03 0.06 -0.04 2.12 2.19 3k6lC1 VAL 20 HG13 0.02 -0.03 -0.29 -0.04 0.97 0.63 3k6lC1 VAL 20 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.88 3k6lC1 GLU 21 H 0.01 0.12 0.18 -0.55 8.60 8.37 3k6lC1 GLU 21 HA 0.01 0.10 0.33 -0.75 4.29 3.98 3k6lC1 GLU 21 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 3k6lC1 GLU 21 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 3k6lC1 GLU 21 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 3k6lC1 GLU 21 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 3k6lC1 GLU 22 H 0.01 0.11 -0.05 -0.55 8.60 8.12 3k6lC1 GLU 22 HA 0.01 0.19 0.71 -0.75 4.29 4.45 3k6lC1 GLU 22 HB2 0.01 0.07 -0.21 -0.04 2.09 1.92 3k6lC1 GLU 22 HB3 0.01 -0.09 -0.03 -0.04 1.99 1.84 3k6lC1 GLU 22 HG2 0.01 0.16 -0.26 -0.04 2.34 2.20 3k6lC1 GLU 22 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 3k6lC1 VAL 23 H 0.02 0.24 0.07 -0.55 8.24 8.01 3k6lC1 VAL 23 HA 0.02 -0.00 0.68 -0.75 4.13 4.07 3k6lC1 VAL 23 HB 0.02 0.07 0.08 -0.04 2.12 2.26 3k6lC1 VAL 23 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 3k6lC1 VAL 23 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91 3k6lC1 ASN 24 H 0.02 0.05 0.22 -0.55 8.53 8.27 3k6lC1 ASN 24 HA 0.02 0.28 0.57 -0.75 4.76 4.86 3k6lC1 ASN 24 HB2 0.01 -0.16 0.21 -0.04 2.88 2.90 3k6lC1 ASN 24 HB3 0.01 0.20 -0.11 -0.04 2.79 2.85 3k6lC1 ASN 24 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 3k6lC1 ASN 24 HD22 0.01 0.08 -0.08 -0.04 7.74 7.71 3k6lC1 ALA 25 H 0.01 0.24 0.15 -0.55 8.40 8.25 3k6lC1 ALA 25 HA 0.02 0.11 0.41 -0.75 4.34 4.13 3k6lC1 ALA 25 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 3k6lC1 GLU 26 H 0.01 0.07 -0.18 -0.55 8.60 7.95 3k6lC1 GLU 26 HA 0.01 0.17 0.59 -0.75 4.29 4.32 3k6lC1 GLU 26 HB2 0.01 0.03 0.06 -0.04 2.09 2.16 3k6lC1 GLU 26 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 3k6lC1 GLU 26 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 3k6lC1 GLU 26 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 3k6lC1 ILE 27 H 0.02 0.03 -0.12 -0.55 8.25 7.62 3k6lC1 ILE 27 HA 0.01 0.08 0.40 -0.75 4.18 3.92 3k6lC1 ILE 27 HB 0.02 0.00 0.27 -0.04 1.89 2.14 3k6lC1 ILE 27 HG12 0.02 -0.08 0.16 -0.04 1.49 1.55 3k6lC1 ILE 27 HG13 0.02 0.15 0.20 -0.04 1.21 1.54 3k6lC1 ILE 27 HG23 0.03 0.02 -0.11 -0.04 0.93 0.83 3k6lC1 ILE 27 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 3k6lC1 GLN 28 H 0.03 0.54 -0.08 -0.55 8.47 8.41 3k6lC1 GLN 28 HA 0.05 0.03 0.40 -0.75 4.36 4.09 3k6lC1 GLN 28 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 3k6lC1 GLN 28 HB3 0.04 -0.01 -0.00 -0.04 2.02 2.00 3k6lC1 GLN 28 HG2 0.04 0.06 0.04 -0.04 2.40 2.49 3k6lC1 GLN 28 HG3 0.03 -0.06 0.04 -0.04 2.39 2.36 3k6lC1 GLN 28 HE21 0.02 -0.03 -0.15 -0.04 6.97 6.76 3k6lC1 GLN 28 HE22 0.02 0.04 -0.14 -0.04 7.69 7.57 3k6lC1 ARG 29 H 0.03 0.31 -0.36 -0.55 8.46 7.88 3k6lC1 ARG 29 HA 0.04 0.04 0.53 -0.75 4.34 4.19 3k6lC1 ARG 29 HB2 0.02 0.23 0.21 -0.04 1.90 2.32 3k6lC1 ARG 29 HB3 0.02 0.04 0.07 -0.04 1.80 1.89 3k6lC1 ARG 29 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 3k6lC1 ARG 29 HG3 0.02 -0.04 0.09 -0.04 1.67 1.71 3k6lC1 ARG 29 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 3k6lC1 ARG 29 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3k6lC1 ILE 30 H 0.02 0.49 -0.19 -0.55 8.25 8.02 3k6lC1 ILE 30 HA 0.01 0.08 0.58 -0.75 4.18 4.10 3k6lC1 ILE 30 HB 0.01 0.16 0.20 -0.04 1.89 2.21 3k6lC1 ILE 30 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 3k6lC1 ILE 30 HG13 0.01 0.09 0.02 -0.04 1.21 1.29 3k6lC1 ILE 30 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.70 3k6lC1 ILE 30 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.70 3k6lC1 VAL 31 H 0.03 0.52 -0.08 -0.55 8.24 8.16 3k6lC1 VAL 31 HA -0.02 -0.00 0.36 -0.75 4.13 3.71 3k6lC1 VAL 31 HB 0.10 0.17 0.14 -0.04 2.12 2.49 3k6lC1 VAL 31 HG13 0.23 -0.02 -0.09 -0.04 0.97 1.04 3k6lC1 VAL 31 HG23 0.03 0.07 -0.02 -0.04 0.95 0.99 3k6lC1 ASP 32 H 0.08 0.47 -0.23 -0.55 8.40 8.17 3k6lC1 ASP 32 HA 0.17 0.00 0.44 -0.75 4.63 4.49 3k6lC1 ASP 32 HB2 0.06 0.14 0.21 -0.04 2.71 3.08 3k6lC1 ASP 32 HB3 0.06 0.00 -0.00 -0.04 2.70 2.72 3k6lC1 ASP 33 H 0.05 0.47 -0.20 -0.55 8.40 8.18 3k6lC1 ASP 33 HA 0.06 0.08 0.43 -0.75 4.63 4.44 3k6lC1 ASP 33 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 3k6lC1 ASP 33 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 3k6lC1 MET 34 H 0.01 0.52 -0.23 -0.55 8.47 8.22 3k6lC1 MET 34 HA -0.06 0.05 0.46 -0.75 4.52 4.22 3k6lC1 MET 34 HB2 -0.12 0.04 0.11 -0.04 2.15 2.14 3k6lC1 MET 34 HB3 -0.22 -0.06 -0.13 -0.04 2.03 1.58 3k6lC1 MET 34 HG2 -0.09 -0.01 -0.11 -0.04 2.63 2.38 3k6lC1 MET 34 HG3 -0.05 0.14 -0.08 -0.04 2.56 2.52 3k6lC1 MET 34 HE3 -0.14 -0.03 -0.31 -0.04 2.10 1.58 3k6lC1 PHE 35 H 0.09 0.67 -0.08 -0.55 8.34 8.47 3k6lC1 PHE 35 HA -0.15 -0.01 0.48 -0.75 4.62 4.20 3k6lC1 PHE 35 HB2 0.07 0.19 0.17 -0.04 3.15 3.53 3k6lC1 PHE 35 HB3 0.21 0.00 -0.05 -0.04 3.06 3.19 3k6lC1 PHE 35 HD2 -0.10 0.09 -0.05 -0.04 7.28 7.19 3k6lC1 PHE 35 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 3k6lC1 PHE 35 HZ 0.02 -0.13 -0.08 -0.04 7.32 7.09 3k6lC1 GLU 36 H 0.18 0.51 -0.18 -0.55 8.60 8.56 3k6lC1 GLU 36 HA 0.20 0.01 0.39 -0.75 4.29 4.13 3k6lC1 GLU 36 HB2 0.11 0.10 0.13 -0.04 2.09 2.40 3k6lC1 GLU 36 HB3 0.07 0.12 0.12 -0.04 1.99 2.27 3k6lC1 GLU 36 HG2 0.07 0.01 -0.04 -0.04 2.34 2.33 3k6lC1 GLU 36 HG3 0.08 -0.06 0.03 -0.04 2.34 2.35 3k6lC1 THR 37 H 0.03 0.39 -0.37 -0.55 8.28 7.77 3k6lC1 THR 37 HA 0.02 0.09 0.51 -0.75 4.39 4.26 3k6lC1 THR 37 HB -0.04 0.07 0.07 -0.04 4.32 4.37 3k6lC1 THR 37 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.05 3k6lC1 MET 38 H -0.07 0.34 -0.32 -0.55 8.47 7.88 3k6lC1 MET 38 HA -0.09 0.03 0.42 -0.75 4.52 4.11 3k6lC1 MET 38 HB2 -0.23 0.04 -0.01 -0.04 2.15 1.91 3k6lC1 MET 38 HB3 -0.39 0.08 0.07 -0.04 2.03 1.75 3k6lC1 MET 38 HG2 -0.24 0.24 -0.32 -0.04 2.63 2.27 3k6lC1 MET 38 HG3 -0.15 -0.14 -0.28 -0.04 2.56 1.95 3k6lC1 MET 38 HE3 -0.36 0.03 -0.26 -0.04 2.10 1.47 3k6lC1 TYR 39 H -0.04 0.64 -0.02 -0.55 8.29 8.32 3k6lC1 TYR 39 HA 0.04 0.07 0.47 -0.75 4.56 4.39 3k6lC1 TYR 39 HB2 0.05 0.08 0.02 -0.04 3.06 3.17 3k6lC1 TYR 39 HB3 0.03 -0.04 0.10 -0.04 2.98 3.04 3k6lC1 TYR 39 HD2 0.08 0.02 -0.10 -0.04 7.15 7.10 3k6lC1 TYR 39 HE2 0.03 -0.05 -0.13 -0.04 6.85 6.65 3k6lC1 ALA 40 H 0.07 0.19 -0.85 -0.55 8.40 7.27 3k6lC1 ALA 40 HA 0.07 0.08 0.59 -0.75 4.34 4.33 3k6lC1 ALA 40 HB3 0.05 0.08 0.09 -0.04 1.41 1.59 3k6lC1 GLU 41 H 0.04 0.28 -0.29 -0.55 8.60 8.08 3k6lC1 GLU 41 HA 0.03 0.19 0.75 -0.75 4.29 4.50 3k6lC1 GLU 41 HB2 0.02 0.06 -0.15 -0.04 2.09 1.99 3k6lC1 GLU 41 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 3k6lC1 GLU 41 HG2 0.03 -0.03 0.08 -0.04 2.34 2.38 3k6lC1 GLU 41 HG3 0.02 -0.04 0.16 -0.04 2.34 2.45 3k6lC1 GLU 42 H 0.06 0.20 -0.16 -0.55 8.60 8.15 3k6lC1 GLU 42 HA 0.07 0.03 0.33 -0.75 4.29 3.97 3k6lC1 GLU 42 HB2 0.03 -0.03 -0.18 -0.04 2.09 1.88 3k6lC1 GLU 42 HB3 0.02 0.15 -0.04 -0.04 1.99 2.07 3k6lC1 GLU 42 HG2 0.03 -0.00 0.14 -0.04 2.34 2.47 3k6lC1 GLU 42 HG3 0.03 -0.02 0.04 -0.04 2.34 2.35 3k6lC1 GLY 43 H -0.00 0.09 -0.82 -0.55 8.43 7.15 3k6lC1 GLY 43 HA2 -0.02 -0.01 0.36 -0.51 4.01 3.83 3k6lC1 GLY 43 HA3 -0.03 0.00 0.29 -0.51 4.01 3.76 3k6lC1 ILE 44 H -0.03 0.11 0.18 -0.55 8.25 7.95 3k6lC1 ILE 44 HA -0.02 0.27 0.80 -0.75 4.18 4.48 3k6lC1 ILE 44 HB -0.00 -0.00 0.22 -0.04 1.89 2.06 3k6lC1 ILE 44 HG12 -0.04 0.03 0.09 -0.04 1.49 1.53 3k6lC1 ILE 44 HG13 -0.03 0.01 -0.06 -0.04 1.21 1.08 3k6lC1 ILE 44 HG23 -0.00 0.02 -0.00 -0.04 0.93 0.91 3k6lC1 ILE 44 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.80 3k6lC1 GLY 45 H -0.07 0.18 -0.19 -0.55 8.43 7.81 3k6lC1 GLY 45 HA2 -0.09 0.19 0.57 -0.51 4.01 4.17 3k6lC1 GLY 45 HA3 -0.03 0.01 0.42 -0.51 4.01 3.90 3k6lC1 LEU 46 H -0.15 0.73 0.33 -0.55 8.37 8.74 3k6lC1 LEU 46 HA -0.13 0.09 0.85 -0.75 4.35 4.40 3k6lC1 LEU 46 HB2 -0.14 0.03 -0.22 -0.04 1.64 1.27 3k6lC1 LEU 46 HB3 -0.19 -0.04 -0.00 -0.04 1.64 1.36 3k6lC1 LEU 46 HG -0.12 0.08 -0.15 -0.04 1.64 1.40 3k6lC1 LEU 46 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 3k6lC1 LEU 46 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.61 3k6lC1 ALA 47 H -0.18 0.16 0.21 -0.55 8.40 8.04 3k6lC1 ALA 47 HA -0.08 0.28 1.12 -0.75 4.34 4.91 3k6lC1 ALA 47 HB3 -0.07 0.00 0.15 -0.04 1.41 1.45 3k6lC1 ALA 48 H -0.05 0.54 0.38 -0.55 8.40 8.72 3k6lC1 ALA 48 HA -0.08 0.01 0.30 -0.75 4.34 3.82 3k6lC1 ALA 48 HB3 -0.05 0.02 0.22 -0.04 1.41 1.55 3k6lC1 THR 49 H -0.03 0.05 -0.12 -0.55 8.28 7.63 3k6lC1 THR 49 HA -0.17 0.12 0.37 -0.75 4.39 3.96 3k6lC1 THR 49 HB 0.07 -0.08 -0.04 -0.04 4.32 4.22 3k6lC1 THR 49 HG23 0.13 0.05 -0.02 -0.04 1.22 1.34 3k6lC1 GLN 50 H -0.05 0.20 -0.26 -0.55 8.47 7.81 3k6lC1 GLN 50 HA 0.02 0.08 0.43 -0.75 4.36 4.13 3k6lC1 GLN 50 HB2 -0.11 0.20 0.16 -0.04 2.15 2.35 3k6lC1 GLN 50 HB3 -0.05 -0.02 0.09 -0.04 2.02 2.00 3k6lC1 GLN 50 HG2 -0.02 0.05 0.07 -0.04 2.40 2.46 3k6lC1 GLN 50 HG3 -0.16 -0.02 0.07 -0.04 2.39 2.24 3k6lC1 GLN 50 HE21 -0.18 -0.12 0.12 -0.04 6.97 6.75 3k6lC1 GLN 50 HE22 -0.06 0.01 0.06 -0.04 7.69 7.67 3k6lC1 VAL 51 H -0.08 0.33 -0.43 -0.55 8.24 7.50 3k6lC1 VAL 51 HA -0.03 0.42 0.96 -0.75 4.13 4.73 3k6lC1 VAL 51 HB -0.04 -0.06 0.16 -0.04 2.12 2.14 3k6lC1 VAL 51 HG13 -0.04 0.02 -0.27 -0.04 0.97 0.64 3k6lC1 VAL 51 HG23 -0.07 -0.01 0.00 -0.04 0.95 0.83 3k6lC1 ASP 52 H -0.10 0.37 -0.35 -0.55 8.40 7.78 3k6lC1 ASP 52 HA -0.24 0.09 0.25 -0.75 4.63 3.98 3k6lC1 ASP 52 HB2 -0.02 -0.01 -0.13 -0.04 2.71 2.52 3k6lC1 ASP 52 HB3 -0.03 0.08 0.03 -0.04 2.70 2.74 3k6lC1 ILE 53 H -0.23 0.48 -0.33 -0.55 8.25 7.63 3k6lC1 ILE 53 HA -0.13 0.10 0.83 -0.75 4.18 4.22 3k6lC1 ILE 53 HB -0.09 0.02 0.09 -0.04 1.89 1.86 3k6lC1 ILE 53 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 3k6lC1 ILE 53 HG13 -0.07 0.23 -0.32 -0.04 1.21 1.00 3k6lC1 ILE 53 HG23 -0.04 -0.06 -0.11 -0.04 0.93 0.68 3k6lC1 ILE 53 HD13 -0.04 -0.03 -0.02 -0.04 0.88 0.75 3k6lC1 HIS 54 H -0.00 0.18 -0.03 -0.55 8.41 8.01 3k6lC1 HIS 54 HA 0.00 0.22 0.61 -0.75 4.63 4.71 3k6lC1 HIS 54 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 3k6lC1 HIS 54 HB3 -0.00 0.05 0.03 -0.04 3.20 3.23 3k6lC1 HIS 54 HD2 0.00 0.10 -0.15 -0.04 6.97 6.88 3k6lC1 HIS 54 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 3k6lC1 GLN 55 H -0.01 0.31 -0.36 -0.55 8.47 7.87 3k6lC1 GLN 55 HA 0.03 0.40 0.78 -0.75 4.36 4.81 3k6lC1 GLN 55 HB2 0.00 -0.05 -0.10 -0.04 2.15 1.96 3k6lC1 GLN 55 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.91 3k6lC1 GLN 55 HG2 0.03 0.17 -0.20 -0.04 2.40 2.35 3k6lC1 GLN 55 HG3 0.02 -0.07 -0.25 -0.04 2.39 2.04 3k6lC1 GLN 55 HE21 0.01 -0.13 0.04 -0.04 6.97 6.85 3k6lC1 GLN 55 HE22 0.02 0.19 -0.08 -0.04 7.69 7.78 3k6lC1 ARG 56 H 0.01 0.40 0.12 -0.55 8.46 8.44 3k6lC1 ARG 56 HA 0.01 0.10 0.49 -0.75 4.34 4.18 3k6lC1 ARG 56 HB2 0.01 -0.15 0.27 -0.04 1.90 1.99 3k6lC1 ARG 56 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 3k6lC1 ARG 56 HG2 0.01 0.04 -0.09 -0.04 1.67 1.59 3k6lC1 ARG 56 HG3 0.02 0.12 -0.41 -0.04 1.67 1.36 3k6lC1 ARG 56 HD2 0.01 0.15 -0.13 -0.04 3.22 3.21 3k6lC1 ARG 56 HD3 0.01 -0.11 -0.08 -0.04 3.22 3.00 3k6lC1 ILE 57 H -0.01 0.35 0.43 -0.55 8.25 8.47 3k6lC1 ILE 57 HA -0.00 0.19 1.04 -0.75 4.18 4.66 3k6lC1 ILE 57 HB -0.03 -0.01 0.07 -0.04 1.89 1.88 3k6lC1 ILE 57 HG12 0.00 0.02 -0.12 -0.04 1.49 1.35 3k6lC1 ILE 57 HG13 -0.00 -0.12 -0.78 -0.04 1.21 0.27 3k6lC1 ILE 57 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.69 3k6lC1 ILE 57 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 3k6lC1 ILE 58 H -0.02 0.46 0.29 -0.55 8.25 8.43 3k6lC1 ILE 58 HA -0.08 0.24 1.12 -0.75 4.18 4.70 3k6lC1 ILE 58 HB -0.00 0.02 0.11 -0.04 1.89 1.97 3k6lC1 ILE 58 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 3k6lC1 ILE 58 HG13 -0.01 -0.08 -0.51 -0.04 1.21 0.56 3k6lC1 ILE 58 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 3k6lC1 ILE 58 HD13 0.01 0.01 -0.26 -0.04 0.88 0.60 3k6lC1 VAL 59 H -0.19 0.71 0.35 -0.55 8.24 8.56 3k6lC1 VAL 59 HA -0.26 0.26 1.06 -0.75 4.13 4.43 3k6lC1 VAL 59 HB -1.89 0.03 0.01 -0.04 2.12 0.23 3k6lC1 VAL 59 HG13 -0.53 -0.01 -0.14 -0.04 0.97 0.25 3k6lC1 VAL 59 HG23 -0.46 0.01 -0.14 -0.04 0.95 0.31 3k6lC1 ILE 60 H 0.03 0.59 0.32 -0.55 8.25 8.64 3k6lC1 ILE 60 HA -0.04 0.15 0.85 -0.75 4.18 4.39 3k6lC1 ILE 60 HB 0.06 -0.01 -0.05 -0.04 1.89 1.84 3k6lC1 ILE 60 HG12 -0.01 0.06 -0.05 -0.04 1.49 1.45 3k6lC1 ILE 60 HG13 -0.02 -0.08 -0.69 -0.04 1.21 0.37 3k6lC1 ILE 60 HG23 0.04 0.02 -0.07 -0.04 0.93 0.88 3k6lC1 ILE 60 HD13 0.03 -0.01 -0.20 -0.04 0.88 0.66 3k6lC1 ASP 61 H 0.03 0.43 -0.02 -0.55 8.40 8.29 3k6lC1 ASP 61 HA 0.15 0.24 0.68 -0.75 4.63 4.95 3k6lC1 ASP 61 HB2 0.08 0.03 -0.08 -0.04 2.71 2.70 3k6lC1 ASP 61 HB3 0.07 0.02 0.10 -0.04 2.70 2.84 3k6lC1 ASP 67 HA -0.05 -0.04 0.24 -0.75 4.63 4.01 3k6lC1 ASP 67 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.59 3k6lC1 ASP 67 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 3k6lC1 GLU 68 H 0.01 0.28 0.61 -0.55 8.60 8.95 3k6lC1 GLU 68 HA -0.01 0.10 0.82 -0.75 4.29 4.45 3k6lC1 GLU 68 HB2 0.02 0.04 -0.46 -0.04 2.09 1.65 3k6lC1 GLU 68 HB3 0.07 -0.05 -0.30 -0.04 1.99 1.67 3k6lC1 GLU 68 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 3k6lC1 GLU 68 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 3k6lC1 ARG 69 H -0.02 0.23 0.21 -0.55 8.46 8.33 3k6lC1 ARG 69 HA 0.08 0.23 0.92 -0.75 4.34 4.82 3k6lC1 ARG 69 HB2 -0.16 -0.02 0.04 -0.04 1.90 1.72 3k6lC1 ARG 69 HB3 -0.26 -0.06 -0.05 -0.04 1.80 1.39 3k6lC1 ARG 69 HG2 -1.41 -0.01 0.00 -0.04 1.67 0.21 3k6lC1 ARG 69 HG3 -0.24 0.13 -0.28 -0.04 1.67 1.24 3k6lC1 ARG 69 HD2 -0.24 0.03 -0.11 -0.04 3.22 2.86 3k6lC1 ARG 69 HD3 -0.34 -0.06 -0.06 -0.04 3.22 2.72 3k6lC1 LEU 70 H 0.42 0.31 0.22 -0.55 8.37 8.77 3k6lC1 LEU 70 HA 0.08 0.06 0.76 -0.75 4.35 4.50 3k6lC1 LEU 70 HB2 0.08 0.06 -0.12 -0.04 1.64 1.62 3k6lC1 LEU 70 HB3 0.13 0.12 0.01 -0.04 1.64 1.86 3k6lC1 LEU 70 HG 0.13 -0.03 -0.36 -0.04 1.64 1.35 3k6lC1 LEU 70 HD13 0.14 -0.00 -0.07 -0.04 0.93 0.97 3k6lC1 LEU 70 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.79 3k6lC1 VAL 71 H 0.10 0.16 0.16 -0.55 8.24 8.11 3k6lC1 VAL 71 HA 0.11 0.32 1.06 -0.75 4.13 4.87 3k6lC1 VAL 71 HB 0.12 -0.16 0.11 -0.04 2.12 2.15 3k6lC1 VAL 71 HG13 0.09 0.03 -0.14 -0.04 0.97 0.91 3k6lC1 VAL 71 HG23 0.29 -0.00 -0.08 -0.04 0.95 1.12 3k6lC1 LEU 72 H 0.06 0.73 0.28 -0.55 8.37 8.90 3k6lC1 LEU 72 HA 0.16 0.16 0.77 -0.75 4.35 4.70 3k6lC1 LEU 72 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 3k6lC1 LEU 72 HB3 0.03 -0.01 -0.06 -0.04 1.64 1.56 3k6lC1 LEU 72 HG 0.10 0.05 -0.09 -0.04 1.64 1.65 3k6lC1 LEU 72 HD13 0.14 -0.01 -0.45 -0.04 0.93 0.57 3k6lC1 LEU 72 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3k6lC1 ILE 73 H 0.09 0.47 0.21 -0.55 8.25 8.48 3k6lC1 ILE 73 HA 0.02 0.25 1.13 -0.75 4.18 4.82 3k6lC1 ILE 73 HB 0.06 0.02 0.09 -0.04 1.89 2.02 3k6lC1 ILE 73 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 3k6lC1 ILE 73 HG13 0.06 -0.10 -0.29 -0.04 1.21 0.84 3k6lC1 ILE 73 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 3k6lC1 ILE 73 HD13 0.05 0.04 -0.17 -0.04 0.88 0.76 3k6lC1 ASN 74 H 0.01 0.65 0.32 -0.55 8.53 8.96 3k6lC1 ASN 74 HA 0.00 0.02 0.39 -0.75 4.76 4.42 3k6lC1 ASN 74 HB2 0.00 0.09 0.08 -0.04 2.88 3.01 3k6lC1 ASN 74 HB3 -0.00 0.04 0.23 -0.04 2.79 3.02 3k6lC1 ASN 74 HD21 0.01 0.25 0.07 -0.04 7.03 7.32 3k6lC1 ASN 74 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 3k6lC1 PRO 75 HA -0.06 0.11 0.17 -0.51 4.44 4.16 3k6lC1 PRO 75 HB2 -0.02 0.02 -0.20 -0.04 2.28 2.03 3k6lC1 PRO 75 HB3 -0.03 -0.04 -0.14 -0.04 2.02 1.77 3k6lC1 PRO 75 HG2 -0.00 0.05 -0.06 -0.04 2.03 1.98 3k6lC1 PRO 75 HG3 0.00 0.03 -0.14 -0.04 2.03 1.88 3k6lC1 PRO 75 HD2 0.00 0.05 0.04 -0.04 3.68 3.74 3k6lC1 PRO 75 HD3 0.00 0.11 -0.28 -0.04 3.65 3.44 3k6lC1 GLU 76 H -0.06 0.07 0.14 -0.55 8.60 8.20 3k6lC1 GLU 76 HA -0.02 0.18 0.91 -0.75 4.29 4.61 3k6lC1 GLU 76 HB2 -0.03 0.15 0.02 -0.04 2.09 2.20 3k6lC1 GLU 76 HB3 -0.04 -0.10 0.15 -0.04 1.99 1.96 3k6lC1 GLU 76 HG2 -0.02 0.08 -0.13 -0.04 2.34 2.23 3k6lC1 GLU 76 HG3 -0.01 0.02 0.04 -0.04 2.34 2.34 3k6lC1 LEU 77 H -0.01 0.21 0.10 -0.55 8.37 8.12 3k6lC1 LEU 77 HA -0.01 0.04 0.65 -0.75 4.35 4.27 3k6lC1 LEU 77 HB2 -0.00 0.00 0.02 -0.04 1.64 1.62 3k6lC1 LEU 77 HB3 -0.00 0.02 0.13 -0.04 1.64 1.75 3k6lC1 LEU 77 HG -0.00 0.03 -0.34 -0.04 1.64 1.28 3k6lC1 LEU 77 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.83 3k6lC1 LEU 77 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 3k6lC1 LEU 78 H -0.02 0.49 0.42 -0.55 8.37 8.72 3k6lC1 LEU 78 HA -0.01 0.18 0.90 -0.75 4.35 4.66 3k6lC1 LEU 78 HB2 -0.02 0.11 0.07 -0.04 1.64 1.77 3k6lC1 LEU 78 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.49 3k6lC1 LEU 78 HG -0.03 -0.00 -0.30 -0.04 1.64 1.27 3k6lC1 LEU 78 HD13 -0.04 -0.03 -0.29 -0.04 0.93 0.53 3k6lC1 LEU 78 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 3k6lC1 GLU 79 H -0.01 0.16 0.34 -0.55 8.60 8.54 3k6lC1 GLU 79 HA -0.00 0.26 0.99 -0.75 4.29 4.79 3k6lC1 GLU 79 HB2 -0.00 -0.09 0.01 -0.04 2.09 1.96 3k6lC1 GLU 79 HB3 -0.00 0.02 -0.12 -0.04 1.99 1.85 3k6lC1 GLU 79 HG2 -0.00 0.11 -0.07 -0.04 2.34 2.34 3k6lC1 GLU 79 HG3 -0.00 -0.03 -0.21 -0.04 2.34 2.06 3k6lC1 LYS 80 H -0.00 0.25 0.11 -0.55 8.42 8.23 3k6lC1 LYS 80 HA 0.00 0.25 0.83 -0.75 4.32 4.64 3k6lC1 LYS 80 HB2 0.00 0.01 -0.02 -0.04 1.87 1.82 3k6lC1 LYS 80 HB3 0.00 0.06 -0.08 -0.04 1.79 1.73 3k6lC1 LYS 80 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.29 3k6lC1 LYS 80 HG3 0.00 -0.01 0.08 -0.04 1.46 1.50 3k6lC1 LYS 80 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 3k6lC1 LYS 80 HD3 0.01 0.01 -0.12 -0.04 1.68 1.54 3k6lC1 LYS 80 HE2 0.00 0.04 -0.06 -0.04 2.99 2.93 3k6lC1 LYS 80 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3k6lC1 SER 81 H -0.00 0.48 0.24 -0.55 8.46 8.63 3k6lC1 SER 81 HA -0.00 0.10 0.63 -0.75 4.49 4.46 3k6lC1 SER 81 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 3k6lC1 SER 81 HB3 0.00 0.13 -0.09 -0.04 3.93 3.93 3k6lC1 GLY 82 H -0.00 0.16 0.13 -0.55 8.43 8.17 3k6lC1 GLY 82 HA2 -0.00 0.05 0.42 -0.51 4.01 3.97 3k6lC1 GLY 82 HA3 -0.00 0.09 0.70 -0.51 4.01 4.29 3k6lC1 GLU 83 H -0.01 0.19 0.18 -0.55 8.60 8.42 3k6lC1 GLU 83 HA -0.01 0.33 1.05 -0.75 4.29 4.90 3k6lC1 GLU 83 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.15 3k6lC1 GLU 83 HB3 -0.01 0.09 0.03 -0.04 1.99 2.07 3k6lC1 GLU 83 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 3k6lC1 GLU 83 HG3 -0.01 0.10 -0.12 -0.04 2.34 2.27 3k6lC1 THR 84 H -0.02 0.55 0.05 -0.55 8.28 8.31 3k6lC1 THR 84 HA -0.02 0.14 0.46 -0.75 4.39 4.22 3k6lC1 THR 84 HB -0.01 -0.01 -0.26 -0.04 4.32 4.00 3k6lC1 THR 84 HG23 -0.02 -0.00 -0.48 -0.04 1.22 0.67 3k6lC1 GLY 85 H -0.03 0.07 -0.04 -0.55 8.43 7.89 3k6lC1 GLY 85 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 3k6lC1 GLY 85 HA3 -0.05 0.21 0.82 -0.51 4.01 4.48 3k6lC1 ILE 86 H -0.05 0.06 0.09 -0.55 8.25 7.81 3k6lC1 ILE 86 HA -0.04 0.19 0.79 -0.75 4.18 4.37 3k6lC1 ILE 86 HB -0.05 -0.08 0.20 -0.04 1.89 1.93 3k6lC1 ILE 86 HG12 -0.04 -0.09 0.04 -0.04 1.49 1.36 3k6lC1 ILE 86 HG13 -0.07 0.06 -0.09 -0.04 1.21 1.08 3k6lC1 ILE 86 HG23 -0.03 -0.01 0.00 -0.04 0.93 0.86 3k6lC1 ILE 86 HD13 -0.04 0.02 0.01 -0.04 0.88 0.82 3k6lC1 GLU 87 H -0.06 0.11 0.12 -0.55 8.60 8.22 3k6lC1 GLU 87 HA -0.11 0.26 0.59 -0.75 4.29 4.27 3k6lC1 GLU 87 HB2 -0.07 -0.01 0.06 -0.04 2.09 2.03 3k6lC1 GLU 87 HB3 -0.09 0.03 -0.11 -0.04 1.99 1.78 3k6lC1 GLU 87 HG2 -0.05 -0.03 -0.41 -0.04 2.34 1.81 3k6lC1 GLU 87 HG3 -0.04 -0.04 -0.07 -0.04 2.34 2.15 3k6lC1 GLU 88 H -0.28 0.48 0.36 -0.55 8.60 8.61 3k6lC1 GLU 88 HA -0.26 0.16 0.88 -0.75 4.29 4.31 3k6lC1 GLU 88 HB2 -0.61 -0.00 0.07 -0.04 2.09 1.50 3k6lC1 GLU 88 HB3 -0.54 -0.03 -0.01 -0.04 1.99 1.38 3k6lC1 GLU 88 HG2 -0.22 -0.01 -0.18 -0.04 2.34 1.89 3k6lC1 GLU 88 HG3 -0.19 0.10 -0.13 -0.04 2.34 2.07 3k6lC1 GLY 89 H -0.25 0.18 0.11 -0.55 8.43 7.93 3k6lC1 GLY 89 HA2 -0.20 0.38 0.98 -0.51 4.01 4.67 3k6lC1 GLY 89 HA3 -0.11 0.03 0.33 -0.51 4.01 3.75 3k6lC1 CYS 90 H 0.15 0.22 0.14 -0.55 8.50 8.46 3k6lC1 CYS 90 HA 0.17 0.10 0.55 -0.75 4.58 4.65 3k6lC1 CYS 90 HB2 0.73 -0.00 0.09 -0.04 2.97 3.75 3k6lC1 CYS 90 HB3 0.46 0.03 0.13 -0.04 2.97 3.54 3k6lC1 LEU 91 H 0.08 0.14 0.21 -0.55 8.37 8.26 3k6lC1 LEU 91 HA -0.01 0.17 0.59 -0.75 4.35 4.35 3k6lC1 LEU 91 HB2 -0.02 -0.06 0.17 -0.04 1.64 1.69 3k6lC1 LEU 91 HB3 -0.01 0.07 0.02 -0.04 1.64 1.68 3k6lC1 LEU 91 HG -0.01 -0.01 0.06 -0.04 1.64 1.64 3k6lC1 LEU 91 HD13 -0.04 0.00 0.06 -0.04 0.93 0.91 3k6lC1 LEU 91 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 3k6lC1 SER 92 H 0.10 -0.09 -0.09 -0.55 8.46 7.83 3k6lC1 SER 92 HA -0.04 0.38 0.75 -0.75 4.49 4.82 3k6lC1 SER 92 HB2 0.18 -0.14 0.05 -0.04 3.95 3.99 3k6lC1 SER 92 HB3 0.07 -0.01 0.03 -0.04 3.93 3.98 3k6lC1 ILE 93 H 0.08 -0.03 -0.35 -0.55 8.25 7.40 3k6lC1 ILE 93 HA -0.02 0.21 0.82 -0.75 4.18 4.44 3k6lC1 ILE 93 HB 0.24 -0.11 0.14 -0.04 1.89 2.12 3k6lC1 ILE 93 HG12 -0.08 0.10 -0.08 -0.04 1.49 1.38 3k6lC1 ILE 93 HG13 0.01 -0.09 -0.38 -0.04 1.21 0.71 3k6lC1 ILE 93 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 3k6lC1 ILE 93 HD13 -0.33 -0.02 -0.05 -0.04 0.88 0.44 3k6lC1 PRO 94 HA -0.07 0.02 0.23 -0.51 4.44 4.11 3k6lC1 PRO 94 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 3k6lC1 PRO 94 HB3 -0.14 0.05 0.06 -0.04 2.02 1.95 3k6lC1 PRO 94 HG2 0.00 0.04 0.10 -0.04 2.03 2.12 3k6lC1 PRO 94 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 3k6lC1 PRO 94 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 3k6lC1 PRO 94 HD3 -0.30 0.21 -0.08 -0.04 3.65 3.44 3k6lC1 GLU 95 H 0.00 0.17 0.18 -0.55 8.60 8.41 3k6lC1 GLU 95 HA 0.01 -0.01 0.32 -0.75 4.29 3.86 3k6lC1 GLU 95 HB2 0.02 0.16 -0.17 -0.04 2.09 2.06 3k6lC1 GLU 95 HB3 0.01 -0.04 0.14 -0.04 1.99 2.07 3k6lC1 GLU 95 HG2 0.02 -0.00 0.01 -0.04 2.34 2.32 3k6lC1 GLU 95 HG3 0.01 -0.08 -0.10 -0.04 2.34 2.14 3k6lC1 GLN 96 H 0.06 0.29 -0.24 -0.55 8.47 8.04 3k6lC1 GLN 96 HA 0.05 0.16 0.94 -0.75 4.36 4.76 3k6lC1 GLN 96 HB2 0.17 -0.03 -0.05 -0.04 2.15 2.20 3k6lC1 GLN 96 HB3 0.15 -0.04 -0.03 -0.04 2.02 2.05 3k6lC1 GLN 96 HG2 0.05 0.32 -0.20 -0.04 2.40 2.52 3k6lC1 GLN 96 HG3 0.06 -0.04 -0.06 -0.04 2.39 2.31 3k6lC1 GLN 96 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.86 3k6lC1 GLN 96 HE22 0.03 0.11 -0.18 -0.04 7.69 7.61 3k6lC1 ARG 97 H 0.05 0.21 0.20 -0.55 8.46 8.37 3k6lC1 ARG 97 HA -0.11 0.41 1.01 -0.75 4.34 4.89 3k6lC1 ARG 97 HB2 -0.02 -0.03 -0.01 -0.04 1.90 1.81 3k6lC1 ARG 97 HB3 -0.06 -0.07 -0.05 -0.04 1.80 1.58 3k6lC1 ARG 97 HG2 -0.02 -0.01 -0.49 -0.04 1.67 1.11 3k6lC1 ARG 97 HG3 -0.03 -0.01 -0.14 -0.04 1.67 1.45 3k6lC1 ARG 97 HD2 -0.08 -0.06 -0.24 -0.04 3.22 2.80 3k6lC1 ARG 97 HD3 -0.11 0.17 -0.27 -0.04 3.22 2.97 3k6lC1 ALA 98 H -0.17 0.35 0.26 -0.55 8.40 8.30 3k6lC1 ALA 98 HA 0.02 0.05 0.38 -0.75 4.34 4.03 3k6lC1 ALA 98 HB3 0.18 0.05 -0.05 -0.04 1.41 1.55 3k6lC1 LEU 99 H 0.01 0.16 0.09 -0.55 8.37 8.08 3k6lC1 LEU 99 HA -0.05 0.10 0.42 -0.75 4.35 4.06 3k6lC1 LEU 99 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.55 3k6lC1 LEU 99 HB3 0.00 0.00 0.10 -0.04 1.64 1.70 3k6lC1 LEU 99 HG -0.03 0.10 -0.18 -0.04 1.64 1.49 3k6lC1 LEU 99 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.83 3k6lC1 LEU 99 HD23 -0.01 -0.00 -0.23 -0.04 0.89 0.61 3k6lC1 VAL 100 H -0.06 0.41 0.10 -0.55 8.24 8.15 3k6lC1 VAL 100 HA 0.00 0.24 0.86 -0.75 4.13 4.47 3k6lC1 VAL 100 HB -0.06 -0.05 0.06 -0.04 2.12 2.03 3k6lC1 VAL 100 HG13 -0.09 0.02 -0.13 -0.04 0.97 0.73 3k6lC1 VAL 100 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 3k6lC1 PRO 101 HA -0.06 0.10 0.60 -0.51 4.44 4.58 3k6lC1 PRO 101 HB2 -0.07 0.00 0.15 -0.04 2.28 2.32 3k6lC1 PRO 101 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 3k6lC1 PRO 101 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 3k6lC1 PRO 101 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 3k6lC1 PRO 101 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 3k6lC1 PRO 101 HD3 -0.00 0.28 0.17 -0.04 3.65 4.06 3k6lC1 ARG 102 H -0.06 0.50 0.42 -0.55 8.46 8.77 3k6lC1 ARG 102 HA -0.10 0.17 0.79 -0.75 4.34 4.45 3k6lC1 ARG 102 HB2 -0.05 -0.07 -0.09 -0.04 1.90 1.66 3k6lC1 ARG 102 HB3 -0.04 -0.10 0.11 -0.04 1.80 1.73 3k6lC1 ARG 102 HG2 -0.10 0.14 -0.38 -0.04 1.67 1.29 3k6lC1 ARG 102 HG3 -0.05 -0.08 -0.04 -0.04 1.67 1.45 3k6lC1 ARG 102 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3k6lC1 ARG 102 HD3 -0.10 0.07 -0.06 -0.04 3.22 3.09 3k6lC1 ALA 103 H -0.03 0.15 0.07 -0.55 8.40 8.05 3k6lC1 ALA 103 HA -0.02 0.32 0.89 -0.75 4.34 4.78 3k6lC1 ALA 103 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.34 3k6lC1 GLU 104 H -0.01 0.31 -0.13 -0.55 8.60 8.22 3k6lC1 GLU 104 HA -0.01 0.02 0.31 -0.75 4.29 3.86 3k6lC1 GLU 104 HB2 -0.01 -0.07 -0.17 -0.04 2.09 1.80 3k6lC1 GLU 104 HB3 -0.00 0.10 0.18 -0.04 1.99 2.22 3k6lC1 GLU 104 HG2 -0.00 -0.11 -0.03 -0.04 2.34 2.16 3k6lC1 GLU 104 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3k6lC1 LYS 105 H -0.00 0.57 0.26 -0.55 8.42 8.70 3k6lC1 LYS 105 HA 0.00 0.33 1.09 -0.75 4.32 4.99 3k6lC1 LYS 105 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 3k6lC1 LYS 105 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 3k6lC1 LYS 105 HG2 0.00 -0.00 -0.09 -0.04 1.46 1.33 3k6lC1 LYS 105 HG3 -0.00 -0.05 -0.06 -0.04 1.46 1.31 3k6lC1 LYS 105 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 3k6lC1 LYS 105 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.60 3k6lC1 LYS 105 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 3k6lC1 LYS 105 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3k6lC1 VAL 106 H 0.00 0.39 0.33 -0.55 8.24 8.41 3k6lC1 VAL 106 HA 0.00 0.35 0.72 -0.75 4.13 4.45 3k6lC1 VAL 106 HB -0.00 -0.03 0.08 -0.04 2.12 2.13 3k6lC1 VAL 106 HG13 0.00 0.04 -0.12 -0.04 0.97 0.84 3k6lC1 VAL 106 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 3k6lC1 LYS 107 H -0.01 0.33 0.30 -0.55 8.42 8.48 3k6lC1 LYS 107 HA -0.01 0.26 0.84 -0.75 4.32 4.66 3k6lC1 LYS 107 HB2 -0.00 0.01 -0.13 -0.04 1.87 1.70 3k6lC1 LYS 107 HB3 -0.01 -0.12 0.14 -0.04 1.79 1.76 3k6lC1 LYS 107 HG2 -0.02 0.05 -0.12 -0.04 1.46 1.34 3k6lC1 LYS 107 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.35 3k6lC1 LYS 107 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 3k6lC1 LYS 107 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.55 3k6lC1 LYS 107 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 3k6lC1 LYS 107 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 3k6lC1 ILE 108 H -0.04 0.44 0.31 -0.55 8.25 8.40 3k6lC1 ILE 108 HA -0.05 0.37 1.19 -0.75 4.18 4.93 3k6lC1 ILE 108 HB -0.09 -0.04 0.01 -0.04 1.89 1.74 3k6lC1 ILE 108 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.31 3k6lC1 ILE 108 HG13 -0.05 0.12 0.13 -0.04 1.21 1.37 3k6lC1 ILE 108 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 3k6lC1 ILE 108 HD13 -0.19 -0.01 -0.17 -0.04 0.88 0.47 3k6lC1 ARG 109 H -0.09 0.35 0.27 -0.55 8.46 8.44 3k6lC1 ARG 109 HA -0.23 0.29 1.04 -0.75 4.34 4.69 3k6lC1 ARG 109 HB2 -0.07 -0.04 -0.02 -0.04 1.90 1.72 3k6lC1 ARG 109 HB3 -0.07 -0.01 0.22 -0.04 1.80 1.90 3k6lC1 ARG 109 HG2 -0.08 0.05 -0.14 -0.04 1.67 1.46 3k6lC1 ARG 109 HG3 -0.09 0.01 -0.04 -0.04 1.67 1.51 3k6lC1 ARG 109 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.07 3k6lC1 ARG 109 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 3k6lC1 ALA 110 H -0.56 0.32 0.17 -0.55 8.40 7.78 3k6lC1 ALA 110 HA -0.10 0.38 0.80 -0.75 4.34 4.66 3k6lC1 ALA 110 HB3 -0.16 -0.06 -0.03 -0.04 1.41 1.12 3k6lC1 LEU 111 H 0.04 0.52 0.29 -0.55 8.37 8.68 3k6lC1 LEU 111 HA 0.19 0.26 0.76 -0.75 4.35 4.80 3k6lC1 LEU 111 HB2 0.07 -0.04 -0.04 -0.04 1.64 1.60 3k6lC1 LEU 111 HB3 0.08 -0.11 -0.25 -0.04 1.64 1.32 3k6lC1 LEU 111 HG 0.02 0.24 -0.02 -0.04 1.64 1.84 3k6lC1 LEU 111 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 3k6lC1 LEU 111 HD23 0.02 0.00 -0.28 -0.04 0.89 0.59 3k6lC1 ASP 112 H 0.21 0.39 0.16 -0.55 8.40 8.60 3k6lC1 ASP 112 HA 0.16 0.26 0.58 -0.75 4.63 4.88 3k6lC1 ASP 112 HB2 -0.06 -0.11 0.23 -0.04 2.71 2.72 3k6lC1 ASP 112 HB3 -0.16 0.16 0.11 -0.04 2.70 2.77 3k6lC1 ARG 113 H 0.03 0.18 0.14 -0.55 8.46 8.27 3k6lC1 ARG 113 HA 0.07 0.11 0.36 -0.75 4.34 4.13 3k6lC1 ARG 113 HB2 0.06 0.00 0.12 -0.04 1.90 2.04 3k6lC1 ARG 113 HB3 0.02 0.02 0.03 -0.04 1.80 1.84 3k6lC1 ARG 113 HG2 0.05 -0.01 -0.01 -0.04 1.67 1.66 3k6lC1 ARG 113 HG3 0.09 0.00 0.03 -0.04 1.67 1.76 3k6lC1 ARG 113 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 3k6lC1 ARG 113 HD3 0.02 0.01 -0.05 -0.04 3.22 3.15 3k6lC1 ASP 114 H 0.02 0.03 -0.19 -0.55 8.40 7.72 3k6lC1 ASP 114 HA 0.02 0.16 0.50 -0.75 4.63 4.56 3k6lC1 ASP 114 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 3k6lC1 ASP 114 HB3 0.01 0.07 0.06 -0.04 2.70 2.80 3k6lC1 GLY 115 H 0.05 0.29 -0.63 -0.55 8.43 7.60 3k6lC1 GLY 115 HA2 0.05 0.06 0.17 -0.51 4.01 3.79 3k6lC1 GLY 115 HA3 0.04 0.10 0.52 -0.51 4.01 4.16 3k6lC1 LYS 116 H 0.07 -0.11 -0.07 -0.55 8.42 7.75 3k6lC1 LYS 116 HA 0.05 0.30 0.86 -0.75 4.32 4.78 3k6lC1 LYS 116 HB2 0.05 -0.17 0.06 -0.04 1.87 1.76 3k6lC1 LYS 116 HB3 0.06 0.15 -0.02 -0.04 1.79 1.93 3k6lC1 LYS 116 HG2 0.03 0.10 -0.08 -0.04 1.46 1.47 3k6lC1 LYS 116 HG3 0.03 -0.04 -0.35 -0.04 1.46 1.06 3k6lC1 LYS 116 HD2 0.01 -0.09 -0.05 -0.04 1.69 1.52 3k6lC1 LYS 116 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 3k6lC1 LYS 116 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 3k6lC1 LYS 116 HE3 0.01 0.01 -0.05 -0.04 2.99 2.93 3k6lC1 PRO 117 HA 0.08 0.19 0.52 -0.51 4.44 4.72 3k6lC1 PRO 117 HB2 0.04 -0.02 0.04 -0.04 2.28 2.30 3k6lC1 PRO 117 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 3k6lC1 PRO 117 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 3k6lC1 PRO 117 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 3k6lC1 PRO 117 HD2 0.05 0.07 0.23 -0.04 3.68 3.98 3k6lC1 PRO 117 HD3 0.05 0.30 0.24 -0.04 3.65 4.19 3k6lC1 PHE 118 H -0.02 0.74 0.42 -0.55 8.34 8.92 3k6lC1 PHE 118 HA 0.01 0.05 0.48 -0.75 4.62 4.41 3k6lC1 PHE 118 HB2 0.01 -0.01 0.15 -0.04 3.15 3.26 3k6lC1 PHE 118 HB3 0.01 0.05 -0.10 -0.04 3.06 2.98 3k6lC1 PHE 118 HD2 0.02 0.10 -0.16 -0.04 7.28 7.19 3k6lC1 PHE 118 HE2 0.02 0.02 -0.30 -0.04 7.38 7.08 3k6lC1 PHE 118 HZ 0.03 0.06 -0.09 -0.04 7.32 7.27 3k6lC1 GLU 119 H 0.11 0.18 0.21 -0.55 8.60 8.54 3k6lC1 GLU 119 HA -0.23 0.34 1.11 -0.75 4.29 4.76 3k6lC1 GLU 119 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 3k6lC1 GLU 119 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 3k6lC1 GLU 119 HG2 -0.09 0.13 0.10 -0.04 2.34 2.44 3k6lC1 GLU 119 HG3 -0.04 -0.06 -0.18 -0.04 2.34 2.02 3k6lC1 LEU 120 H -0.07 0.38 0.28 -0.55 8.37 8.42 3k6lC1 LEU 120 HA 0.07 0.09 0.66 -0.75 4.35 4.41 3k6lC1 LEU 120 HB2 0.30 0.03 -0.31 -0.04 1.64 1.62 3k6lC1 LEU 120 HB3 0.11 -0.05 -0.08 -0.04 1.64 1.58 3k6lC1 LEU 120 HG 0.09 0.08 0.07 -0.04 1.64 1.83 3k6lC1 LEU 120 HD13 0.14 0.01 0.06 -0.04 0.93 1.10 3k6lC1 LEU 120 HD23 0.13 -0.02 -0.11 -0.04 0.89 0.85 3k6lC1 GLU 121 H 0.04 0.16 0.18 -0.55 8.60 8.43 3k6lC1 GLU 121 HA 0.01 0.29 1.08 -0.75 4.29 4.92 3k6lC1 GLU 121 HB2 0.02 -0.04 0.16 -0.04 2.09 2.18 3k6lC1 GLU 121 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 3k6lC1 GLU 121 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 3k6lC1 GLU 121 HG3 0.01 -0.06 0.05 -0.04 2.34 2.29 3k6lC1 ALA 122 H 0.01 0.49 0.29 -0.55 8.40 8.65 3k6lC1 ALA 122 HA 0.02 0.18 0.91 -0.75 4.34 4.70 3k6lC1 ALA 122 HB3 0.02 -0.02 -0.21 -0.04 1.41 1.17 3k6lC1 ASP 123 H 0.01 0.21 0.18 -0.55 8.40 8.26 3k6lC1 ASP 123 HA 0.00 0.36 0.91 -0.75 4.63 5.15 3k6lC1 ASP 123 HB2 0.00 0.00 0.06 -0.04 2.71 2.74 3k6lC1 ASP 123 HB3 0.01 0.06 -0.10 -0.04 2.70 2.62 3k6lC1 GLY 124 H -0.00 0.29 0.17 -0.55 8.43 8.34 3k6lC1 GLY 124 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 3k6lC1 GLY 124 HA3 -0.00 0.03 0.46 -0.51 4.01 3.98 3k6lC1 LEU 125 H -0.00 0.20 0.29 -0.55 8.37 8.30 3k6lC1 LEU 125 HA -0.02 0.10 0.50 -0.75 4.35 4.18 3k6lC1 LEU 125 HB2 -0.02 0.02 0.13 -0.04 1.64 1.73 3k6lC1 LEU 125 HB3 -0.01 0.03 0.17 -0.04 1.64 1.79 3k6lC1 LEU 125 HG -0.01 0.00 -0.12 -0.04 1.64 1.47 3k6lC1 LEU 125 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.89 3k6lC1 LEU 125 HD23 -0.02 0.03 0.02 -0.04 0.89 0.88 3k6lC1 LEU 126 H 0.01 0.27 0.06 -0.55 8.37 8.15 3k6lC1 LEU 126 HA 0.01 0.10 0.40 -0.75 4.35 4.11 3k6lC1 LEU 126 HB2 0.02 0.05 0.14 -0.04 1.64 1.80 3k6lC1 LEU 126 HB3 0.02 -0.00 0.09 -0.04 1.64 1.71 3k6lC1 LEU 126 HG 0.04 -0.03 -0.14 -0.04 1.64 1.46 3k6lC1 LEU 126 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 3k6lC1 LEU 126 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 3k6lC1 ALA 127 H 0.01 0.19 -0.71 -0.55 8.40 7.34 3k6lC1 ALA 127 HA 0.01 0.03 0.36 -0.75 4.34 3.99 3k6lC1 ALA 127 HB3 0.00 0.05 -0.27 -0.04 1.41 1.15 3k6lC1 ILE 128 H -0.00 0.23 -0.36 -0.55 8.25 7.57 3k6lC1 ILE 128 HA 0.00 0.08 0.45 -0.75 4.18 3.95 3k6lC1 ILE 128 HB -0.03 0.12 0.13 -0.04 1.89 2.07 3k6lC1 ILE 128 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.35 3k6lC1 ILE 128 HG13 -0.02 0.18 0.05 -0.04 1.21 1.38 3k6lC1 ILE 128 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 3k6lC1 ILE 128 HD13 -0.03 -0.06 -0.04 -0.04 0.88 0.71 3k6lC1 CYS 129 H 0.01 0.44 -0.13 -0.55 8.50 8.26 3k6lC1 CYS 129 HA 0.04 0.03 0.37 -0.75 4.58 4.26 3k6lC1 CYS 129 HB2 0.00 0.04 0.08 -0.04 2.97 3.05 3k6lC1 CYS 129 HB3 0.02 0.05 0.11 -0.04 2.97 3.11 3k6lC1 ILE 130 H 0.03 0.44 -0.18 -0.55 8.25 7.99 3k6lC1 ILE 130 HA 0.04 0.02 0.27 -0.75 4.18 3.75 3k6lC1 ILE 130 HB 0.03 0.07 0.01 -0.04 1.89 1.96 3k6lC1 ILE 130 HG12 0.04 -0.03 -0.09 -0.04 1.49 1.37 3k6lC1 ILE 130 HG13 0.04 0.08 0.03 -0.04 1.21 1.32 3k6lC1 ILE 130 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 3k6lC1 ILE 130 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.71 3k6lC1 GLN 131 H 0.04 0.43 -0.33 -0.55 8.47 8.06 3k6lC1 GLN 131 HA 0.04 0.01 0.36 -0.75 4.36 4.02 3k6lC1 GLN 131 HB2 0.03 0.14 0.14 -0.04 2.15 2.42 3k6lC1 GLN 131 HB3 0.04 -0.01 -0.08 -0.04 2.02 1.93 3k6lC1 GLN 131 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 3k6lC1 GLN 131 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 3k6lC1 GLN 131 HE21 -0.01 -0.08 0.03 -0.04 6.97 6.87 3k6lC1 GLN 131 HE22 0.00 0.34 -0.21 -0.04 7.69 7.78 3k6lC1 HIS 132 H 0.16 0.58 -0.19 -0.55 8.41 8.41 3k6lC1 HIS 132 HA 0.11 0.01 0.40 -0.75 4.63 4.39 3k6lC1 HIS 132 HB2 0.04 0.08 0.09 -0.04 3.26 3.43 3k6lC1 HIS 132 HB3 0.05 0.12 0.13 -0.04 3.20 3.46 3k6lC1 HIS 132 HD2 0.06 0.04 -0.13 -0.04 6.97 6.90 3k6lC1 HIS 132 HE1 0.52 -0.13 -0.00 -0.04 7.75 8.09 3k6lC1 GLU 133 H 0.12 0.65 -0.14 -0.55 8.60 8.69 3k6lC1 GLU 133 HA 0.03 -0.01 0.40 -0.75 4.29 3.95 3k6lC1 GLU 133 HB2 0.03 0.08 0.00 -0.04 2.09 2.16 3k6lC1 GLU 133 HB3 -0.01 -0.07 -0.07 -0.04 1.99 1.80 3k6lC1 GLU 133 HG2 0.07 0.33 -0.07 -0.04 2.34 2.63 3k6lC1 GLU 133 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 3k6lC1 MET 134 H 0.05 0.58 -0.20 -0.55 8.47 8.35 3k6lC1 MET 134 HA 0.03 0.01 0.49 -0.75 4.52 4.29 3k6lC1 MET 134 HB2 0.03 0.09 0.07 -0.04 2.15 2.30 3k6lC1 MET 134 HB3 0.02 -0.02 -0.07 -0.04 2.03 1.92 3k6lC1 MET 134 HG2 0.01 -0.03 -0.09 -0.04 2.63 2.49 3k6lC1 MET 134 HG3 0.02 0.08 -0.07 -0.04 2.56 2.55 3k6lC1 MET 134 HE3 -0.00 0.01 -0.24 -0.04 2.10 1.83 3k6lC1 ASP 135 H 0.04 0.52 -0.24 -0.55 8.40 8.17 3k6lC1 ASP 135 HA 0.02 -0.00 0.43 -0.75 4.63 4.32 3k6lC1 ASP 135 HB2 -0.01 0.17 0.18 -0.04 2.71 3.01 3k6lC1 ASP 135 HB3 -0.08 0.11 -0.19 -0.04 2.70 2.50 3k6lC1 HIS 136 H 0.08 0.32 -0.19 -0.55 8.41 8.07 3k6lC1 HIS 136 HA -0.05 0.21 0.37 -0.75 4.63 4.41 3k6lC1 HIS 136 HB2 -0.07 0.14 0.17 -0.04 3.26 3.46 3k6lC1 HIS 136 HB3 -0.04 -0.13 0.01 -0.04 3.20 2.99 3k6lC1 HIS 136 HD2 -0.45 0.32 0.04 -0.04 6.97 6.84 3k6lC1 HIS 136 HE1 0.00 -0.07 0.02 -0.04 7.75 7.66 3k6lC1 LEU 137 H 0.06 0.27 -0.42 -0.55 8.37 7.73 3k6lC1 LEU 137 HA 0.05 -0.01 0.50 -0.75 4.35 4.13 3k6lC1 LEU 137 HB2 0.02 0.22 0.11 -0.04 1.64 1.95 3k6lC1 LEU 137 HB3 0.02 -0.05 0.06 -0.04 1.64 1.63 3k6lC1 LEU 137 HG 0.03 0.21 0.10 -0.04 1.64 1.93 3k6lC1 LEU 137 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3k6lC1 LEU 137 HD23 0.01 -0.03 0.08 -0.04 0.89 0.90 3k6lC1 VAL 138 H 0.00 0.40 -0.28 -0.55 8.24 7.82 3k6lC1 VAL 138 HA 0.00 0.12 0.88 -0.75 4.13 4.37 3k6lC1 VAL 138 HB -0.01 -0.04 0.18 -0.04 2.12 2.21 3k6lC1 VAL 138 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.86 3k6lC1 VAL 138 HG23 -0.00 0.03 0.06 -0.04 0.95 1.00 3k6lC1 GLY 139 H -0.00 0.32 -0.52 -0.55 8.43 7.68 3k6lC1 GLY 139 HA2 -0.03 0.25 0.22 -0.51 4.01 3.94 3k6lC1 GLY 139 HA3 -0.03 0.10 0.14 -0.51 4.01 3.71 3k6lC1 LYS 140 H -0.08 0.43 -0.35 -0.55 8.42 7.86 3k6lC1 LYS 140 HA -0.14 0.09 0.71 -0.75 4.32 4.23 3k6lC1 LYS 140 HB2 -0.05 -0.03 -0.00 -0.04 1.87 1.74 3k6lC1 LYS 140 HB3 -0.10 -0.05 -0.11 -0.04 1.79 1.48 3k6lC1 LYS 140 HG2 -0.14 -0.01 -0.06 -0.04 1.46 1.22 3k6lC1 LYS 140 HG3 -0.07 0.16 -0.14 -0.04 1.46 1.38 3k6lC1 LYS 140 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 3k6lC1 LYS 140 HD3 -0.08 -0.04 -0.07 -0.04 1.68 1.45 3k6lC1 LYS 140 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.96 3k6lC1 LYS 140 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 3k6lC1 LEU 141 H -0.18 0.19 0.12 -0.55 8.37 7.95 3k6lC1 LEU 141 HA -0.36 0.20 0.73 -0.75 4.35 4.16 3k6lC1 LEU 141 HB2 -0.23 -0.07 -0.03 -0.04 1.64 1.27 3k6lC1 LEU 141 HB3 -0.23 -0.10 0.04 -0.04 1.64 1.31 3k6lC1 LEU 141 HG -0.18 0.14 -0.25 -0.04 1.64 1.31 3k6lC1 LEU 141 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.66 3k6lC1 LEU 141 HD23 -0.31 0.05 -0.20 -0.04 0.89 0.39 3k6lC1 PHE 142 H 0.23 0.17 0.07 -0.55 8.34 8.25 3k6lC1 PHE 142 HA 0.33 0.12 0.22 -0.75 4.62 4.54 3k6lC1 PHE 142 HB2 0.15 0.06 0.01 -0.04 3.15 3.33 3k6lC1 PHE 142 HB3 0.35 0.01 0.07 -0.04 3.06 3.44 3k6lC1 PHE 142 HD2 0.22 -0.01 -0.21 -0.04 7.28 7.23 3k6lC1 PHE 142 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.26 3k6lC1 PHE 142 HZ 0.03 0.10 -0.15 -0.04 7.32 7.26 3k6lC1 MET 143 H -0.74 0.05 -0.44 -0.55 8.47 6.79 3k6lC1 MET 143 HA -0.13 0.07 0.30 -0.75 4.52 4.00 3k6lC1 MET 143 HB2 -0.22 0.04 -0.01 -0.04 2.15 1.91 3k6lC1 MET 143 HB3 -0.73 -0.00 -0.03 -0.04 2.03 1.22 3k6lC1 MET 143 HG2 -0.43 -0.11 -0.11 -0.04 2.63 1.94 3k6lC1 MET 143 HG3 -0.23 0.08 -0.25 -0.04 2.56 2.12 3k6lC1 MET 143 HE3 -0.10 0.02 -0.08 -0.04 2.10 1.91 3k6lC1 ASP 144 H -0.14 0.50 -0.31 -0.55 8.40 7.90 3k6lC1 ASP 144 HA -0.13 0.07 0.45 -0.75 4.63 4.26 3k6lC1 ASP 144 HB2 -0.41 0.06 0.02 -0.04 2.71 2.34 3k6lC1 ASP 144 HB3 -0.25 0.01 0.05 -0.04 2.70 2.47 3k6lC1 TYR 145 H 0.12 0.29 -0.29 -0.55 8.29 7.86 3k6lC1 TYR 145 HA 0.01 0.08 0.49 -0.75 4.56 4.38 3k6lC1 TYR 145 HB2 0.07 0.11 0.07 -0.04 3.06 3.27 3k6lC1 TYR 145 HB3 0.04 -0.03 0.08 -0.04 2.98 3.02 3k6lC1 TYR 145 HD2 0.05 0.06 0.03 -0.04 7.15 7.24 3k6lC1 TYR 145 HE2 0.02 -0.04 -0.13 -0.04 6.85 6.65 3k6lC1 LEU 146 H 0.09 0.16 -0.43 -0.55 8.37 7.64 3k6lC1 LEU 146 HA 0.08 0.07 0.50 -0.75 4.35 4.24 3k6lC1 LEU 146 HB2 0.04 0.16 -0.03 -0.04 1.64 1.77 3k6lC1 LEU 146 HB3 0.06 -0.18 0.11 -0.04 1.64 1.60 3k6lC1 LEU 146 HG 0.17 0.04 -0.05 -0.04 1.64 1.76 3k6lC1 LEU 146 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 3k6lC1 LEU 146 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.87 3k6lC1 SER 147 H 0.03 0.02 0.15 -0.55 8.46 8.12 3k6lC1 SER 147 HA 0.01 0.22 0.47 -0.75 4.49 4.44 3k6lC1 SER 147 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 3k6lC1 SER 147 HB3 0.02 0.08 0.17 -0.04 3.93 4.16 3k6lC1 PRO 148 HA -0.02 0.16 0.45 -0.51 4.44 4.52 3k6lC1 PRO 148 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 3k6lC1 PRO 148 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 3k6lC1 PRO 148 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 3k6lC1 PRO 148 HG3 -0.01 0.13 0.11 -0.04 2.03 2.21 3k6lC1 PRO 148 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 3k6lC1 PRO 148 HD3 -0.00 0.25 0.22 -0.04 3.65 4.09 3k6lC1 LEU 149 H 0.00 0.13 -0.15 -0.55 8.37 7.80 3k6lC1 LEU 149 HA -0.00 0.09 0.47 -0.75 4.35 4.16 3k6lC1 LEU 149 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 3k6lC1 LEU 149 HB3 0.01 0.06 -0.04 -0.04 1.64 1.62 3k6lC1 LEU 149 HG 0.00 -0.02 0.03 -0.04 1.64 1.62 3k6lC1 LEU 149 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3k6lC1 LEU 149 HD23 0.00 0.01 0.01 -0.04 0.89 0.88 3k6lC1 LYS 150 H 0.01 0.06 -0.18 -0.55 8.42 7.75 3k6lC1 LYS 150 HA 0.02 0.04 0.39 -0.75 4.32 4.01 3k6lC1 LYS 150 HB2 0.02 0.12 0.10 -0.04 1.87 2.08 3k6lC1 LYS 150 HB3 0.04 0.05 -0.01 -0.04 1.79 1.82 3k6lC1 LYS 150 HG2 0.03 0.04 0.07 -0.04 1.46 1.55 3k6lC1 LYS 150 HG3 0.02 -0.07 0.08 -0.04 1.46 1.46 3k6lC1 LYS 150 HD2 0.04 -0.12 0.11 -0.04 1.69 1.68 3k6lC1 LYS 150 HD3 0.06 0.06 0.04 -0.04 1.68 1.80 3k6lC1 LYS 150 HE2 0.04 0.01 0.05 -0.04 2.99 3.06 3k6lC1 LYS 150 HE3 0.04 0.02 0.05 -0.04 2.99 3.05 3k6lC1 GLN 151 H -0.01 0.33 -0.52 -0.55 8.47 7.73 3k6lC1 GLN 151 HA -0.03 0.03 0.44 -0.75 4.36 4.04 3k6lC1 GLN 151 HB2 -0.03 0.11 0.11 -0.04 2.15 2.31 3k6lC1 GLN 151 HB3 -0.04 -0.05 -0.05 -0.04 2.02 1.83 3k6lC1 GLN 151 HG2 -0.05 0.02 -0.08 -0.04 2.40 2.24 3k6lC1 GLN 151 HG3 -0.02 0.20 -0.19 -0.04 2.39 2.34 3k6lC1 GLN 151 HE21 -0.05 -0.04 -0.04 -0.04 6.97 6.80 3k6lC1 GLN 151 HE22 -0.03 0.13 -0.34 -0.04 7.69 7.42 3k6lC1 GLN 152 H -0.01 0.54 0.06 -0.55 8.47 8.51 3k6lC1 GLN 152 HA -0.01 0.03 0.45 -0.75 4.36 4.07 3k6lC1 GLN 152 HB2 -0.00 0.04 0.16 -0.04 2.15 2.31 3k6lC1 GLN 152 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 3k6lC1 GLN 152 HG2 -0.01 0.30 0.14 -0.04 2.40 2.78 3k6lC1 GLN 152 HG3 -0.01 -0.07 0.00 -0.04 2.39 2.28 3k6lC1 GLN 152 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 3k6lC1 GLN 152 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 3k6lC1 ARG 153 H 0.00 0.54 -0.15 -0.55 8.46 8.30 3k6lC1 ARG 153 HA 0.01 0.03 0.36 -0.75 4.34 3.98 3k6lC1 ARG 153 HB2 0.01 0.10 0.08 -0.04 1.90 2.05 3k6lC1 ARG 153 HB3 0.01 -0.00 -0.03 -0.04 1.80 1.74 3k6lC1 ARG 153 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.61 3k6lC1 ARG 153 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3k6lC1 ARG 153 HD2 0.01 0.01 -0.25 -0.04 3.22 2.95 3k6lC1 ARG 153 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3k6lC1 ILE 154 H 0.00 0.40 -0.23 -0.55 8.25 7.87 3k6lC1 ILE 154 HA 0.02 0.03 0.38 -0.75 4.18 3.85 3k6lC1 ILE 154 HB -0.02 0.11 0.20 -0.04 1.89 2.14 3k6lC1 ILE 154 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 3k6lC1 ILE 154 HG13 0.03 0.04 0.08 -0.04 1.21 1.32 3k6lC1 ILE 154 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 3k6lC1 ILE 154 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 3k6lC1 ARG 155 H -0.01 0.52 -0.15 -0.55 8.46 8.27 3k6lC1 ARG 155 HA -0.01 0.04 0.45 -0.75 4.34 4.07 3k6lC1 ARG 155 HB2 -0.01 0.12 0.16 -0.04 1.90 2.12 3k6lC1 ARG 155 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.70 3k6lC1 ARG 155 HG2 -0.02 -0.05 0.01 -0.04 1.67 1.57 3k6lC1 ARG 155 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 3k6lC1 ARG 155 HD2 -0.02 0.03 -0.08 -0.04 3.22 3.10 3k6lC1 ARG 155 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 3k6lC1 GLN 156 H 0.00 0.48 -0.17 -0.55 8.47 8.23 3k6lC1 GLN 156 HA 0.01 -0.04 0.47 -0.75 4.36 4.05 3k6lC1 GLN 156 HB2 0.00 0.12 0.08 -0.04 2.15 2.31 3k6lC1 GLN 156 HB3 0.00 -0.03 0.06 -0.04 2.02 2.02 3k6lC1 GLN 156 HG2 0.00 -0.05 0.00 -0.04 2.40 2.32 3k6lC1 GLN 156 HG3 -0.00 -0.05 -0.07 -0.04 2.39 2.23 3k6lC1 GLN 156 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 3k6lC1 GLN 156 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 3k6lC1 LYS 157 H 0.01 0.47 -0.17 -0.55 8.42 8.18 3k6lC1 LYS 157 HA 0.01 0.03 0.64 -0.75 4.32 4.25 3k6lC1 LYS 157 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 3k6lC1 LYS 157 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.70 3k6lC1 LYS 157 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 3k6lC1 LYS 157 HG3 0.01 0.10 0.01 -0.04 1.46 1.54 3k6lC1 LYS 157 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.58 3k6lC1 LYS 157 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 3k6lC1 LYS 157 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3k6lC1 LYS 157 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.85 3k6lC1 VAL 158 H 0.02 0.23 -0.22 -0.55 8.24 7.71 3k6lC1 VAL 158 HA 0.03 0.05 0.52 -0.75 4.13 3.97 3k6lC1 VAL 158 HB 0.02 0.09 0.15 -0.04 2.12 2.34 3k6lC1 VAL 158 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.93 3k6lC1 VAL 158 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 3k6lC1 GLU 159 H 0.01 0.52 0.04 -0.55 8.60 8.64 3k6lC1 GLU 159 HA 0.02 0.10 0.41 -0.75 4.29 4.06 3k6lC1 GLU 159 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 3k6lC1 GLU 159 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 3k6lC1 GLU 159 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 3k6lC1 GLU 159 HG3 0.01 -0.05 0.01 -0.04 2.34 2.26