============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 2 1.040 -10.679 -7.701 -4.134 -99.200 -91.000 TRP6 2 1.020 -9.867 -6.674 -2.166 -99.200 -91.000 PHE 5 1.000 -5.413 -3.327 -3.075 -99.200 -91.000 HIS 9 0.900 0.247 -0.419 -4.803 -99.200 -91.000 PHE 27 1.000 7.476 -4.332 -4.829 -99.200 -91.000 HIS 28 0.900 8.343 -1.538 -12.514 -99.200 -91.000 PHE 35 1.000 5.710 -3.383 0.968 -99.200 -91.000 TYR 37 0.840 1.410 -7.587 8.802 -99.200 -91.000 PHE 62 1.000 -6.540 -0.519 8.145 -99.200 -91.000 TYR 63 0.840 0.558 -2.835 13.122 -99.200 -91.000 TYR 76 0.840 13.834 0.422 -1.509 -99.200 -91.000 PHE 85 1.000 -4.946 2.146 3.645 -99.200 -91.000 HIS 96 0.900 -4.604 5.293 -8.356 -99.200 -91.000 PHE 97 1.000 -0.696 3.515 -1.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb6A9 ASP 2 H 0.11 0.02 0.10 -0.55 8.40 8.08 2kb6A9 ASP 2 HA 0.13 0.07 0.19 -0.75 4.63 4.26 2kb6A9 ASP 2 HB2 0.08 -0.25 0.01 -0.04 2.71 2.51 2kb6A9 ASP 2 HB3 0.12 -0.02 0.11 -0.04 2.70 2.86 2kb6A9 TRP 3 H 0.29 0.21 0.07 -0.55 7.97 8.00 2kb6A9 TRP 3 HA 0.09 0.21 0.27 -0.75 4.62 4.43 2kb6A9 TRP 3 HB2 0.01 0.08 0.04 -0.04 3.23 3.32 2kb6A9 TRP 3 HB3 0.04 -0.04 0.12 -0.04 3.23 3.31 2kb6A9 TRP 3 HD1 0.05 -0.02 -0.07 -0.04 7.22 7.14 2kb6A9 TRP 3 HE1 0.05 -0.01 -0.06 -0.04 10.20 10.14 2kb6A9 TRP 3 HE3 -0.05 0.06 0.01 -0.04 7.59 7.57 2kb6A9 TRP 3 HZ2 0.08 -0.07 -0.12 -0.04 7.44 7.29 2kb6A9 TRP 3 HZ3 0.27 0.03 -0.00 -0.04 7.13 7.39 2kb6A9 TRP 3 HH2 0.15 0.22 -0.16 -0.04 7.19 7.36 2kb6A9 LEU 4 H 0.10 0.05 -0.18 -0.55 8.37 7.79 2kb6A9 LEU 4 HA -0.44 0.16 0.45 -0.75 4.35 3.77 2kb6A9 LEU 4 HB2 -0.06 0.06 0.06 -0.04 1.64 1.66 2kb6A9 LEU 4 HB3 0.02 -0.06 0.10 -0.04 1.64 1.66 2kb6A9 LEU 4 HG -0.05 0.02 -0.38 -0.04 1.64 1.19 2kb6A9 LEU 4 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 2kb6A9 LEU 4 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2kb6A9 THR 5 H 0.02 0.02 -0.24 -0.55 8.28 7.53 2kb6A9 THR 5 HA -0.06 0.13 0.34 -0.75 4.39 4.04 2kb6A9 THR 5 HB 0.04 -0.07 0.03 -0.04 4.32 4.29 2kb6A9 THR 5 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 2kb6A9 PHE 6 H 0.16 0.55 -0.27 -0.55 8.34 8.23 2kb6A9 PHE 6 HA -0.03 0.06 0.47 -0.75 4.62 4.36 2kb6A9 PHE 6 HB2 0.12 -0.03 0.05 -0.04 3.15 3.25 2kb6A9 PHE 6 HB3 0.06 0.25 0.15 -0.04 3.06 3.48 2kb6A9 PHE 6 HD2 0.00 0.07 -0.05 -0.04 7.28 7.26 2kb6A9 PHE 6 HE2 0.10 -0.06 -0.09 -0.04 7.38 7.29 2kb6A9 PHE 6 HZ 0.15 -0.06 -0.09 -0.04 7.32 7.27 2kb6A9 GLN 7 H -0.26 0.28 -0.47 -0.55 8.47 7.48 2kb6A9 GLN 7 HA -0.75 0.04 0.46 -0.75 4.36 3.36 2kb6A9 GLN 7 HB2 -0.31 0.14 0.10 -0.04 2.15 2.03 2kb6A9 GLN 7 HB3 -0.35 -0.05 0.06 -0.04 2.02 1.64 2kb6A9 GLN 7 HG2 -0.65 -0.04 0.04 -0.04 2.40 1.70 2kb6A9 GLN 7 HG3 -0.56 0.25 0.21 -0.04 2.39 2.25 2kb6A9 GLN 7 HE21 -2.02 0.18 -0.04 -0.04 6.97 5.05 2kb6A9 GLN 7 HE22 -0.71 -0.09 -0.00 -0.04 7.69 6.85 2kb6A9 LYS 8 H -0.21 0.16 -0.34 -0.55 8.42 7.48 2kb6A9 LYS 8 HA -0.14 0.11 0.54 -0.75 4.32 4.07 2kb6A9 LYS 8 HB2 -0.09 -0.05 0.07 -0.04 1.87 1.76 2kb6A9 LYS 8 HB3 -0.11 0.01 0.17 -0.04 1.79 1.82 2kb6A9 LYS 8 HG2 -0.06 0.01 -0.10 -0.04 1.46 1.27 2kb6A9 LYS 8 HG3 -0.05 -0.07 -0.00 -0.04 1.46 1.30 2kb6A9 LYS 8 HD2 -0.06 -0.08 0.04 -0.04 1.69 1.55 2kb6A9 LYS 8 HD3 -0.11 0.13 -0.25 -0.04 1.68 1.40 2kb6A9 LYS 8 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.89 2kb6A9 LYS 8 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2kb6A9 LYS 9 H -0.24 0.17 -0.31 -0.55 8.42 7.48 2kb6A9 LYS 9 HA -0.35 0.11 0.55 -0.75 4.32 3.87 2kb6A9 LYS 9 HB2 -0.32 -0.02 0.16 -0.04 1.87 1.65 2kb6A9 LYS 9 HB3 -0.86 -0.01 -0.03 -0.04 1.79 0.85 2kb6A9 LYS 9 HG2 -0.14 0.01 -0.02 -0.04 1.46 1.27 2kb6A9 LYS 9 HG3 -0.11 -0.06 -0.03 -0.04 1.46 1.22 2kb6A9 LYS 9 HD2 -0.26 0.01 0.02 -0.04 1.69 1.42 2kb6A9 LYS 9 HD3 -0.21 0.03 -0.01 -0.04 1.68 1.45 2kb6A9 LYS 9 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.82 2kb6A9 LYS 9 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2kb6A9 HIS 10 H -0.38 0.56 0.04 -0.55 8.41 8.08 2kb6A9 HIS 10 HA -0.19 0.19 0.81 -0.75 4.63 4.69 2kb6A9 HIS 10 HB2 -0.24 0.07 0.01 -0.04 3.26 3.06 2kb6A9 HIS 10 HB3 -0.33 -0.04 0.16 -0.04 3.20 2.94 2kb6A9 HIS 10 HD2 0.19 -0.02 -0.11 -0.04 6.97 6.99 2kb6A9 HIS 10 HE1 -0.17 0.00 -0.02 -0.04 7.75 7.51 2kb6A9 ILE 11 H -0.33 0.20 0.00 -0.55 8.25 7.58 2kb6A9 ILE 11 HA -0.15 0.13 1.07 -0.75 4.18 4.47 2kb6A9 ILE 11 HB -0.37 0.10 0.30 -0.04 1.89 1.88 2kb6A9 ILE 11 HG12 -1.19 0.01 -0.25 -0.04 1.49 0.02 2kb6A9 ILE 11 HG13 -0.62 -0.07 -0.04 -0.04 1.21 0.44 2kb6A9 ILE 11 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.65 2kb6A9 ILE 11 HD13 -0.10 0.02 -0.02 -0.04 0.88 0.73 2kb6A9 THR 12 H -0.01 0.67 0.14 -0.55 8.28 8.52 2kb6A9 THR 12 HA -0.14 0.17 0.87 -0.75 4.39 4.53 2kb6A9 THR 12 HB -0.51 0.07 -0.19 -0.04 4.32 3.65 2kb6A9 THR 12 HG23 0.15 -0.02 -0.34 -0.04 1.22 0.96 2kb6A9 ASN 13 H -0.06 0.18 0.11 -0.55 8.53 8.21 2kb6A9 ASN 13 HA 0.10 0.23 0.73 -0.75 4.76 5.07 2kb6A9 ASN 13 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 2kb6A9 ASN 13 HB3 -0.02 0.04 0.03 -0.04 2.79 2.80 2kb6A9 ASN 13 HD21 -0.07 0.05 0.02 -0.04 7.03 7.00 2kb6A9 ASN 13 HD22 -0.06 0.01 -0.00 -0.04 7.74 7.64 2kb6A9 THR 14 H -0.04 0.09 -0.18 -0.55 8.28 7.60 2kb6A9 THR 14 HA -0.07 0.20 0.87 -0.75 4.39 4.64 2kb6A9 THR 14 HB -0.07 0.07 -0.10 -0.04 4.32 4.18 2kb6A9 THR 14 HG23 -0.14 -0.02 -0.06 -0.04 1.22 0.96 2kb6A9 ARG 15 H -0.37 0.18 0.06 -0.55 8.46 7.77 2kb6A9 ARG 15 HA -0.66 0.15 0.36 -0.75 4.34 3.44 2kb6A9 ARG 15 HB2 -1.11 0.04 0.06 -0.04 1.90 0.85 2kb6A9 ARG 15 HB3 -0.30 -0.02 0.05 -0.04 1.80 1.49 2kb6A9 ARG 15 HG2 -0.11 -0.01 -0.13 -0.04 1.67 1.38 2kb6A9 ARG 15 HG3 -0.22 0.03 0.01 -0.04 1.67 1.46 2kb6A9 ARG 15 HD2 0.09 0.02 -0.02 -0.04 3.22 3.27 2kb6A9 ARG 15 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2kb6A9 ASP 16 H -0.15 0.05 -0.21 -0.55 8.40 7.54 2kb6A9 ASP 16 HA -0.03 0.25 0.82 -0.75 4.63 4.91 2kb6A9 ASP 16 HB2 -0.05 0.00 -0.03 -0.04 2.71 2.59 2kb6A9 ASP 16 HB3 -0.05 -0.01 0.15 -0.04 2.70 2.74 2kb6A9 VAL 17 H -0.05 0.36 -0.41 -0.55 8.24 7.59 2kb6A9 VAL 17 HA -0.11 0.05 0.56 -0.75 4.13 3.87 2kb6A9 VAL 17 HB -0.27 -0.00 -0.02 -0.04 2.12 1.79 2kb6A9 VAL 17 HG13 -0.31 0.06 -0.02 -0.04 0.97 0.65 2kb6A9 VAL 17 HG23 -0.35 -0.02 -0.24 -0.04 0.95 0.30 2kb6A9 ASP 18 H -0.08 0.22 0.10 -0.55 8.40 8.09 2kb6A9 ASP 18 HA -0.02 0.12 0.46 -0.75 4.63 4.43 2kb6A9 ASP 18 HB2 -0.06 -0.06 0.16 -0.04 2.71 2.70 2kb6A9 ASP 18 HB3 -0.05 0.11 0.11 -0.04 2.70 2.83 2kb6A9 CYS 19 H 0.09 0.78 0.10 -0.55 8.50 8.92 2kb6A9 CYS 19 HA -0.16 0.04 0.29 -0.75 4.58 4.00 2kb6A9 CYS 19 HB2 0.36 0.07 -0.05 -0.04 2.97 3.31 2kb6A9 CYS 19 HB3 0.53 0.08 0.01 -0.04 2.97 3.54 2kb6A9 ASP 20 H 0.01 0.07 -0.30 -0.55 8.40 7.63 2kb6A9 ASP 20 HA -0.74 0.15 0.38 -0.75 4.63 3.66 2kb6A9 ASP 20 HB2 -0.23 0.08 0.06 -0.04 2.71 2.58 2kb6A9 ASP 20 HB3 -0.14 -0.10 0.02 -0.04 2.70 2.45 2kb6A9 ASN 21 H -0.12 0.18 -0.26 -0.55 8.53 7.79 2kb6A9 ASN 21 HA -0.11 0.20 0.72 -0.75 4.76 4.82 2kb6A9 ASN 21 HB2 -0.09 0.04 0.09 -0.04 2.88 2.88 2kb6A9 ASN 21 HB3 -0.08 0.00 0.04 -0.04 2.79 2.72 2kb6A9 ASN 21 HD21 -0.06 0.01 -0.01 -0.04 7.03 6.93 2kb6A9 ASN 21 HD22 -0.06 -0.01 0.02 -0.04 7.74 7.65 2kb6A9 ILE 22 H -0.16 0.42 -0.02 -0.55 8.25 7.94 2kb6A9 ILE 22 HA -0.19 0.04 0.35 -0.75 4.18 3.62 2kb6A9 ILE 22 HB -0.29 0.04 -0.10 -0.04 1.89 1.49 2kb6A9 ILE 22 HG12 -0.37 -0.02 0.05 -0.04 1.49 1.10 2kb6A9 ILE 22 HG13 -0.22 -0.02 0.00 -0.04 1.21 0.93 2kb6A9 ILE 22 HG23 -1.10 0.05 -0.14 -0.04 0.93 -0.30 2kb6A9 ILE 22 HD13 -0.33 0.00 -0.08 -0.04 0.88 0.43 2kb6A9 MET 23 H -0.14 0.51 -0.37 -0.55 8.47 7.92 2kb6A9 MET 23 HA 0.05 -0.02 0.36 -0.75 4.52 4.15 2kb6A9 MET 23 HB2 0.16 -0.17 0.08 -0.04 2.15 2.18 2kb6A9 MET 23 HB3 0.24 0.07 0.06 -0.04 2.03 2.36 2kb6A9 MET 23 HG2 0.05 0.09 0.06 -0.04 2.63 2.78 2kb6A9 MET 23 HG3 -0.06 0.10 -0.09 -0.04 2.56 2.47 2kb6A9 MET 23 HE3 -0.08 0.12 0.07 -0.04 2.10 2.18 2kb6A9 SER 24 H -0.06 0.37 -0.65 -0.55 8.46 7.58 2kb6A9 SER 24 HA 0.02 0.08 0.52 -0.75 4.49 4.36 2kb6A9 SER 24 HB2 -0.04 0.10 0.06 -0.04 3.95 4.04 2kb6A9 SER 24 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.95 2kb6A9 THR 25 H -0.02 0.46 -0.45 -0.55 8.28 7.72 2kb6A9 THR 25 HA 0.02 0.14 0.90 -0.75 4.39 4.69 2kb6A9 THR 25 HB -0.02 0.31 0.25 -0.04 4.32 4.81 2kb6A9 THR 25 HG23 0.04 -0.12 -0.00 -0.04 1.22 1.10 2kb6A9 ASN 26 H 0.06 0.19 0.13 -0.55 8.53 8.37 2kb6A9 ASN 26 HA 0.17 0.11 0.22 -0.75 4.76 4.50 2kb6A9 ASN 26 HB2 0.05 0.03 0.11 -0.04 2.88 3.03 2kb6A9 ASN 26 HB3 0.06 -0.03 0.05 -0.04 2.79 2.83 2kb6A9 ASN 26 HD21 0.03 0.00 0.03 -0.04 7.03 7.04 2kb6A9 ASN 26 HD22 -0.06 0.01 0.01 -0.04 7.74 7.66 2kb6A9 LEU 27 H 0.13 -0.03 -0.54 -0.55 8.37 7.39 2kb6A9 LEU 27 HA 0.12 0.05 0.41 -0.75 4.35 4.18 2kb6A9 LEU 27 HB2 0.13 -0.09 0.05 -0.04 1.64 1.68 2kb6A9 LEU 27 HB3 0.40 0.03 0.00 -0.04 1.64 2.03 2kb6A9 LEU 27 HG 0.04 -0.06 0.01 -0.04 1.64 1.59 2kb6A9 LEU 27 HD13 0.09 0.00 -0.00 -0.04 0.93 0.97 2kb6A9 LEU 27 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.70 2kb6A9 PHE 28 H 0.37 0.29 -0.07 -0.55 8.34 8.38 2kb6A9 PHE 28 HA -0.18 0.17 0.71 -0.75 4.62 4.57 2kb6A9 PHE 28 HB2 -0.00 0.04 0.10 -0.04 3.15 3.25 2kb6A9 PHE 28 HB3 -0.04 -0.10 0.01 -0.04 3.06 2.89 2kb6A9 PHE 28 HD2 0.02 -0.09 -0.13 -0.04 7.28 7.04 2kb6A9 PHE 28 HE2 0.16 0.01 -0.07 -0.04 7.38 7.44 2kb6A9 PHE 28 HZ 0.05 0.01 -0.11 -0.04 7.32 7.24 2kb6A9 HIS 29 H 0.20 0.54 0.06 -0.55 8.41 8.66 2kb6A9 HIS 29 HA 0.08 0.01 0.17 -0.75 4.63 4.13 2kb6A9 HIS 29 HB2 0.04 -0.06 0.08 -0.04 3.26 3.29 2kb6A9 HIS 29 HB3 0.05 -0.02 0.04 -0.04 3.20 3.23 2kb6A9 HIS 29 HD2 0.04 -0.05 0.03 -0.04 6.97 6.94 2kb6A9 HIS 29 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 2kb6A9 CYS 30 H 0.11 0.52 -0.04 -0.55 8.50 8.54 2kb6A9 CYS 30 HA 0.12 0.00 0.25 -0.75 4.58 4.19 2kb6A9 CYS 30 HB2 0.08 -0.05 -0.15 -0.04 2.97 2.81 2kb6A9 CYS 30 HB3 0.10 0.14 0.05 -0.04 2.97 3.21 2kb6A9 LYS 31 H 0.06 -0.02 -0.24 -0.55 8.42 7.67 2kb6A9 LYS 31 HA -0.04 0.11 0.58 -0.75 4.32 4.22 2kb6A9 LYS 31 HB2 -0.12 -0.04 0.07 -0.04 1.87 1.74 2kb6A9 LYS 31 HB3 -0.16 0.31 0.10 -0.04 1.79 2.00 2kb6A9 LYS 31 HG2 -0.06 -0.11 -0.63 -0.04 1.46 0.62 2kb6A9 LYS 31 HG3 -0.09 0.02 -0.19 -0.04 1.46 1.16 2kb6A9 LYS 31 HD2 0.53 -0.03 -0.07 -0.04 1.69 2.09 2kb6A9 LYS 31 HD3 0.17 -0.05 -0.04 -0.04 1.68 1.73 2kb6A9 LYS 31 HE2 0.15 -0.02 -0.14 -0.04 2.99 2.94 2kb6A9 LYS 31 HE3 0.30 -0.04 -0.15 -0.04 2.99 3.06 2kb6A9 ASP 32 H -0.03 0.12 0.17 -0.55 8.40 8.12 2kb6A9 ASP 32 HA -0.01 0.09 0.35 -0.75 4.63 4.31 2kb6A9 ASP 32 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.75 2kb6A9 ASP 32 HB3 -0.02 -0.00 0.09 -0.04 2.70 2.73 2kb6A9 LYS 33 H -0.08 0.15 0.06 -0.55 8.42 7.99 2kb6A9 LYS 33 HA -0.27 0.59 0.73 -0.75 4.32 4.61 2kb6A9 LYS 33 HB2 -0.13 -0.06 -0.08 -0.04 1.87 1.56 2kb6A9 LYS 33 HB3 -0.12 0.02 -0.18 -0.04 1.79 1.48 2kb6A9 LYS 33 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 2kb6A9 LYS 33 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 2kb6A9 LYS 33 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.57 2kb6A9 LYS 33 HD3 -0.05 -0.01 -0.51 -0.04 1.68 1.07 2kb6A9 LYS 33 HE2 -0.08 0.01 -0.21 -0.04 2.99 2.67 2kb6A9 LYS 33 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.84 2kb6A9 ASN 34 H -0.22 0.31 0.12 -0.55 8.53 8.18 2kb6A9 ASN 34 HA -0.15 0.11 0.69 -0.75 4.76 4.65 2kb6A9 ASN 34 HB2 -0.14 0.04 -0.19 -0.04 2.88 2.55 2kb6A9 ASN 34 HB3 -0.02 -0.05 0.04 -0.04 2.79 2.72 2kb6A9 ASN 34 HD21 -0.58 -0.12 -0.07 -0.04 7.03 6.22 2kb6A9 ASN 34 HD22 -0.40 0.41 0.01 -0.04 7.74 7.72 2kb6A9 THR 35 H -0.33 0.18 0.06 -0.55 8.28 7.65 2kb6A9 THR 35 HA -0.50 0.24 0.98 -0.75 4.39 4.35 2kb6A9 THR 35 HB -0.44 -0.02 0.06 -0.04 4.32 3.89 2kb6A9 THR 35 HG23 -0.08 0.00 -0.27 -0.04 1.22 0.84 2kb6A9 PHE 36 H -0.86 0.55 0.27 -0.55 8.34 7.75 2kb6A9 PHE 36 HA -0.25 0.38 1.04 -0.75 4.62 5.04 2kb6A9 PHE 36 HB2 -0.06 -0.06 -0.47 -0.04 3.15 2.53 2kb6A9 PHE 36 HB3 -0.09 0.08 -0.24 -0.04 3.06 2.77 2kb6A9 PHE 36 HD2 0.09 -0.01 -0.05 -0.04 7.28 7.27 2kb6A9 PHE 36 HE2 0.17 -0.07 -0.01 -0.04 7.38 7.42 2kb6A9 PHE 36 HZ 0.05 -0.10 -0.03 -0.04 7.32 7.19 2kb6A9 ILE 37 H -0.05 0.83 0.34 -0.55 8.25 8.82 2kb6A9 ILE 37 HA 0.06 0.06 0.55 -0.75 4.18 4.09 2kb6A9 ILE 37 HB -0.09 -0.01 0.19 -0.04 1.89 1.94 2kb6A9 ILE 37 HG12 -0.59 -0.03 -0.13 -0.04 1.49 0.70 2kb6A9 ILE 37 HG13 -0.31 0.09 -0.01 -0.04 1.21 0.94 2kb6A9 ILE 37 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 2kb6A9 ILE 37 HD13 -0.53 -0.01 -0.07 -0.04 0.88 0.23 2kb6A9 TYR 38 H 0.30 0.50 0.40 -0.55 8.29 8.94 2kb6A9 TYR 38 HA 0.05 0.39 0.96 -0.75 4.56 5.21 2kb6A9 TYR 38 HB2 0.11 0.01 -0.00 -0.04 3.06 3.13 2kb6A9 TYR 38 HB3 0.19 0.11 0.22 -0.04 2.98 3.46 2kb6A9 TYR 38 HD2 0.14 0.08 -0.16 -0.04 7.15 7.17 2kb6A9 TYR 38 HE2 0.02 0.05 -0.11 -0.04 6.85 6.77 2kb6A9 SER 39 H 0.01 0.52 0.19 -0.55 8.46 8.64 2kb6A9 SER 39 HA -0.21 0.05 0.49 -0.75 4.49 4.06 2kb6A9 SER 39 HB2 0.13 0.03 -0.17 -0.04 3.95 3.90 2kb6A9 SER 39 HB3 0.18 -0.09 0.13 -0.04 3.93 4.11 2kb6A9 ARG 40 H 0.02 0.07 0.14 -0.55 8.46 8.13 2kb6A9 ARG 40 HA 0.02 0.22 0.82 -0.75 4.34 4.64 2kb6A9 ARG 40 HB2 0.07 -0.03 0.12 -0.04 1.90 2.01 2kb6A9 ARG 40 HB3 0.08 -0.06 0.12 -0.04 1.80 1.89 2kb6A9 ARG 40 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 2kb6A9 ARG 40 HG3 0.01 0.06 0.08 -0.04 1.67 1.78 2kb6A9 ARG 40 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.18 2kb6A9 ARG 40 HD3 -0.06 -0.01 -0.16 -0.04 3.22 2.94 2kb6A9 PRO 41 HA 0.19 0.14 0.34 -0.51 4.44 4.61 2kb6A9 PRO 41 HB2 0.42 0.05 0.02 -0.04 2.28 2.73 2kb6A9 PRO 41 HB3 -0.13 0.08 0.11 -0.04 2.02 2.05 2kb6A9 PRO 41 HG2 0.22 -0.06 0.16 -0.04 2.03 2.31 2kb6A9 PRO 41 HG3 0.08 0.09 0.10 -0.04 2.03 2.26 2kb6A9 PRO 41 HD2 0.08 0.07 0.25 -0.04 3.68 4.03 2kb6A9 PRO 41 HD3 0.02 0.22 0.21 -0.04 3.65 4.05 2kb6A9 GLU 42 H 0.23 0.12 -0.09 -0.55 8.60 8.32 2kb6A9 GLU 42 HA 0.23 0.08 0.18 -0.75 4.29 4.03 2kb6A9 GLU 42 HB2 0.12 0.03 0.07 -0.04 2.09 2.27 2kb6A9 GLU 42 HB3 0.09 0.04 0.01 -0.04 1.99 2.09 2kb6A9 GLU 42 HG2 0.18 -0.05 0.09 -0.04 2.34 2.53 2kb6A9 GLU 42 HG3 0.11 0.04 0.03 -0.04 2.34 2.48 2kb6A9 PRO 43 HA 0.17 0.07 0.41 -0.51 4.44 4.58 2kb6A9 PRO 43 HB2 0.33 0.10 -0.04 -0.04 2.28 2.63 2kb6A9 PRO 43 HB3 0.30 0.04 0.05 -0.04 2.02 2.38 2kb6A9 PRO 43 HG2 0.13 -0.06 0.06 -0.04 2.03 2.12 2kb6A9 PRO 43 HG3 0.11 0.06 0.04 -0.04 2.03 2.21 2kb6A9 PRO 43 HD2 0.17 0.05 -0.56 -0.04 3.68 3.30 2kb6A9 PRO 43 HD3 0.12 0.08 0.03 -0.04 3.65 3.85 2kb6A9 VAL 44 H 0.25 0.32 -0.43 -0.55 8.24 7.83 2kb6A9 VAL 44 HA 0.11 0.03 0.44 -0.75 4.13 3.95 2kb6A9 VAL 44 HB 0.52 0.16 0.13 -0.04 2.12 2.88 2kb6A9 VAL 44 HG13 0.45 -0.02 -0.08 -0.04 0.97 1.29 2kb6A9 VAL 44 HG23 0.18 0.06 -0.02 -0.04 0.95 1.13 2kb6A9 LYS 45 H 0.25 0.47 -0.03 -0.55 8.42 8.56 2kb6A9 LYS 45 HA -0.10 0.02 0.37 -0.75 4.32 3.85 2kb6A9 LYS 45 HB2 -0.55 0.00 0.09 -0.04 1.87 1.37 2kb6A9 LYS 45 HB3 -0.21 0.06 0.08 -0.04 1.79 1.68 2kb6A9 LYS 45 HG2 -0.42 0.08 0.07 -0.04 1.46 1.14 2kb6A9 LYS 45 HG3 -0.90 -0.06 0.22 -0.04 1.46 0.67 2kb6A9 LYS 45 HD2 -1.96 -0.08 -0.01 -0.04 1.69 -0.41 2kb6A9 LYS 45 HD3 -0.53 -0.05 -0.02 -0.04 1.68 1.04 2kb6A9 LYS 45 HE2 -0.50 0.10 -0.01 -0.04 2.99 2.53 2kb6A9 LYS 45 HE3 -1.10 -0.05 -0.03 -0.04 2.99 1.77 2kb6A9 ALA 46 H 0.05 0.37 -0.44 -0.55 8.40 7.83 2kb6A9 ALA 46 HA -0.03 0.01 0.26 -0.75 4.34 3.83 2kb6A9 ALA 46 HB3 0.06 0.05 0.07 -0.04 1.41 1.54 2kb6A9 ILE 47 H 0.01 0.39 -0.47 -0.55 8.25 7.62 2kb6A9 ILE 47 HA -0.02 0.03 0.46 -0.75 4.18 3.90 2kb6A9 ILE 47 HB -0.04 0.08 -0.02 -0.04 1.89 1.87 2kb6A9 ILE 47 HG12 -0.08 -0.12 0.05 -0.04 1.49 1.31 2kb6A9 ILE 47 HG13 -0.05 0.19 0.11 -0.04 1.21 1.42 2kb6A9 ILE 47 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.61 2kb6A9 ILE 47 HD13 -0.45 -0.02 0.02 -0.04 0.88 0.39 2kb6A9 CYS 48 H -0.05 0.50 -0.42 -0.55 8.50 7.99 2kb6A9 CYS 48 HA -0.05 0.07 0.25 -0.75 4.58 4.10 2kb6A9 CYS 48 HB2 -0.12 0.39 -0.17 -0.04 2.97 3.03 2kb6A9 CYS 48 HB3 -0.08 -0.19 -0.13 -0.04 2.97 2.53 2kb6A9 LYS 49 H -0.04 0.33 -0.77 -0.55 8.42 7.38 2kb6A9 LYS 49 HA -0.06 -0.02 0.34 -0.75 4.32 3.83 2kb6A9 LYS 49 HB2 -0.03 0.14 0.13 -0.04 1.87 2.06 2kb6A9 LYS 49 HB3 -0.03 0.02 0.14 -0.04 1.79 1.88 2kb6A9 LYS 49 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2kb6A9 LYS 49 HG3 -0.03 -0.02 -0.19 -0.04 1.46 1.19 2kb6A9 LYS 49 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2kb6A9 LYS 49 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 2kb6A9 LYS 49 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.85 2kb6A9 LYS 49 HE3 -0.04 0.07 0.02 -0.04 2.99 2.99 2kb6A9 GLY 50 H -0.05 0.18 0.20 -0.55 8.43 8.22 2kb6A9 GLY 50 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.75 2kb6A9 GLY 50 HA3 -0.03 0.18 0.66 -0.51 4.01 4.31 2kb6A9 ILE 51 H -0.05 0.52 -0.36 -0.55 8.25 7.81 2kb6A9 ILE 51 HA -0.03 0.03 0.46 -0.75 4.18 3.89 2kb6A9 ILE 51 HB -0.05 0.11 0.11 -0.04 1.89 2.02 2kb6A9 ILE 51 HG12 -0.04 0.09 -0.29 -0.04 1.49 1.21 2kb6A9 ILE 51 HG13 -0.04 -0.00 -0.06 -0.04 1.21 1.07 2kb6A9 ILE 51 HG23 -0.03 -0.05 -0.19 -0.04 0.93 0.61 2kb6A9 ILE 51 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 2kb6A9 ILE 52 H -0.03 0.18 0.26 -0.55 8.25 8.11 2kb6A9 ILE 52 HA -0.04 0.02 0.80 -0.75 4.18 4.21 2kb6A9 ILE 52 HB -0.03 0.06 0.02 -0.04 1.89 1.91 2kb6A9 ILE 52 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.45 2kb6A9 ILE 52 HG13 -0.02 -0.00 -0.28 -0.04 1.21 0.87 2kb6A9 ILE 52 HG23 -0.02 0.01 0.16 -0.04 0.93 1.03 2kb6A9 ILE 52 HD13 -0.02 -0.02 0.06 -0.04 0.88 0.86 2kb6A9 ALA 53 H -0.02 0.04 0.17 -0.55 8.40 8.05 2kb6A9 ALA 53 HA -0.02 0.08 0.59 -0.75 4.34 4.24 2kb6A9 ALA 53 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2kb6A9 SER 54 H -0.02 0.08 0.14 -0.55 8.46 8.12 2kb6A9 SER 54 HA -0.02 0.55 0.57 -0.75 4.49 4.83 2kb6A9 SER 54 HB2 -0.04 -0.01 -0.06 -0.04 3.95 3.81 2kb6A9 SER 54 HB3 -0.02 0.00 -0.06 -0.04 3.93 3.81 2kb6A9 LYS 55 H -0.02 0.57 0.33 -0.55 8.42 8.75 2kb6A9 LYS 55 HA -0.02 0.11 0.62 -0.75 4.32 4.28 2kb6A9 LYS 55 HB2 -0.02 0.00 0.05 -0.04 1.87 1.86 2kb6A9 LYS 55 HB3 -0.02 -0.00 -0.16 -0.04 1.79 1.56 2kb6A9 LYS 55 HG2 -0.02 0.00 -0.24 -0.04 1.46 1.16 2kb6A9 LYS 55 HG3 -0.02 -0.00 -0.10 -0.04 1.46 1.30 2kb6A9 LYS 55 HD2 -0.02 0.24 0.04 -0.04 1.69 1.91 2kb6A9 LYS 55 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 2kb6A9 LYS 55 HE2 -0.02 -0.01 -0.26 -0.04 2.99 2.66 2kb6A9 LYS 55 HE3 -0.02 -0.15 -0.05 -0.04 2.99 2.73 2kb6A9 ASN 56 H -0.01 0.13 0.08 -0.55 8.53 8.19 2kb6A9 ASN 56 HA 0.00 0.14 0.50 -0.75 4.76 4.64 2kb6A9 ASN 56 HB2 0.00 -0.02 -0.02 -0.04 2.88 2.80 2kb6A9 ASN 56 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.83 2kb6A9 ASN 56 HD21 -0.05 -0.02 -0.19 -0.04 7.03 6.73 2kb6A9 ASN 56 HD22 -0.03 0.00 -0.10 -0.04 7.74 7.57 2kb6A9 VAL 57 H -0.02 0.69 0.50 -0.55 8.24 8.86 2kb6A9 VAL 57 HA -0.04 0.13 0.90 -0.75 4.13 4.37 2kb6A9 VAL 57 HB -0.04 -0.07 0.04 -0.04 2.12 2.02 2kb6A9 VAL 57 HG13 -0.05 0.08 -0.08 -0.04 0.97 0.87 2kb6A9 VAL 57 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 2kb6A9 LEU 58 H -0.05 0.18 0.17 -0.55 8.37 8.12 2kb6A9 LEU 58 HA -0.10 0.18 0.98 -0.75 4.35 4.65 2kb6A9 LEU 58 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.61 2kb6A9 LEU 58 HB3 -0.06 0.04 -0.01 -0.04 1.64 1.58 2kb6A9 LEU 58 HG -0.06 -0.06 -0.07 -0.04 1.64 1.41 2kb6A9 LEU 58 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.82 2kb6A9 LEU 58 HD23 -0.06 0.15 -0.01 -0.04 0.89 0.93 2kb6A9 THR 59 H -0.28 0.74 0.42 -0.55 8.28 8.61 2kb6A9 THR 59 HA -0.20 -0.02 0.54 -0.75 4.39 3.96 2kb6A9 THR 59 HB -0.31 -0.11 0.31 -0.04 4.32 4.17 2kb6A9 THR 59 HG23 -0.14 -0.08 0.08 -0.04 1.22 1.04 2kb6A9 THR 60 H -0.03 0.11 0.27 -0.55 8.28 8.08 2kb6A9 THR 60 HA -0.01 0.18 0.75 -0.75 4.39 4.55 2kb6A9 THR 60 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2kb6A9 THR 60 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 2kb6A9 SER 61 H 0.11 -0.03 0.02 -0.55 8.46 8.01 2kb6A9 SER 61 HA 0.03 0.20 0.78 -0.75 4.49 4.75 2kb6A9 SER 61 HB2 0.04 0.00 -0.00 -0.04 3.95 3.95 2kb6A9 SER 61 HB3 0.27 -0.02 -0.04 -0.04 3.93 4.10 2kb6A9 GLU 62 H -0.00 0.16 0.07 -0.55 8.60 8.28 2kb6A9 GLU 62 HA 0.22 0.19 0.46 -0.75 4.29 4.41 2kb6A9 GLU 62 HB2 0.10 0.02 -0.48 -0.04 2.09 1.69 2kb6A9 GLU 62 HB3 0.08 -0.00 -0.15 -0.04 1.99 1.87 2kb6A9 GLU 62 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 2kb6A9 GLU 62 HG3 0.04 0.05 -0.07 -0.04 2.34 2.32 2kb6A9 PHE 63 H 0.48 0.69 0.14 -0.55 8.34 9.08 2kb6A9 PHE 63 HA 0.25 0.17 0.86 -0.75 4.62 5.15 2kb6A9 PHE 63 HB2 0.48 0.06 -0.01 -0.04 3.15 3.64 2kb6A9 PHE 63 HB3 0.28 0.04 -0.05 -0.04 3.06 3.29 2kb6A9 PHE 63 HD2 0.15 0.04 -0.25 -0.04 7.28 7.18 2kb6A9 PHE 63 HE2 0.05 -0.09 -0.14 -0.04 7.38 7.17 2kb6A9 PHE 63 HZ 0.07 0.04 -0.08 -0.04 7.32 7.31 2kb6A9 TYR 64 H 0.49 0.18 0.15 -0.55 8.29 8.56 2kb6A9 TYR 64 HA 0.18 0.15 0.76 -0.75 4.56 4.89 2kb6A9 TYR 64 HB2 0.21 0.15 0.29 -0.04 3.06 3.67 2kb6A9 TYR 64 HB3 0.37 -0.02 0.08 -0.04 2.98 3.37 2kb6A9 TYR 64 HD2 0.18 -0.07 -0.09 -0.04 7.15 7.13 2kb6A9 TYR 64 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 2kb6A9 LEU 65 H 0.15 0.92 0.52 -0.55 8.37 9.43 2kb6A9 LEU 65 HA 0.17 0.11 0.95 -0.75 4.35 4.83 2kb6A9 LEU 65 HB2 0.11 -0.02 0.13 -0.04 1.64 1.82 2kb6A9 LEU 65 HB3 0.06 -0.02 -0.12 -0.04 1.64 1.52 2kb6A9 LEU 65 HG 0.29 0.25 -0.16 -0.04 1.64 1.98 2kb6A9 LEU 65 HD13 0.33 -0.02 -0.18 -0.04 0.93 1.02 2kb6A9 LEU 65 HD23 0.15 0.02 -0.37 -0.04 0.89 0.64 2kb6A9 SER 66 H 0.17 0.51 0.33 -0.55 8.46 8.92 2kb6A9 SER 66 HA 0.04 0.23 1.14 -0.75 4.49 5.14 2kb6A9 SER 66 HB2 0.61 -0.00 0.23 -0.04 3.95 4.75 2kb6A9 SER 66 HB3 0.22 -0.05 0.06 -0.04 3.93 4.12 2kb6A9 ASP 67 H -0.07 0.91 0.42 -0.55 8.40 9.12 2kb6A9 ASP 67 HA -0.36 0.21 1.01 -0.75 4.63 4.74 2kb6A9 ASP 67 HB2 -0.08 -0.02 -0.07 -0.04 2.71 2.50 2kb6A9 ASP 67 HB3 -0.07 0.02 0.11 -0.04 2.70 2.72 2kb6A9 CYS 68 H -0.30 0.34 0.08 -0.55 8.50 8.07 2kb6A9 CYS 68 HA -0.07 0.21 0.94 -0.75 4.58 4.90 2kb6A9 CYS 68 HB2 -0.22 0.02 0.14 -0.04 2.97 2.87 2kb6A9 CYS 68 HB3 -0.08 0.01 -0.15 -0.04 2.97 2.71 2kb6A9 ASN 69 H -0.11 0.27 0.10 -0.55 8.53 8.25 2kb6A9 ASN 69 HA -0.22 0.19 0.90 -0.75 4.76 4.88 2kb6A9 ASN 69 HB2 -0.05 -0.03 0.11 -0.04 2.88 2.88 2kb6A9 ASN 69 HB3 -0.05 0.11 -0.03 -0.04 2.79 2.77 2kb6A9 ASN 69 HD21 -0.06 0.05 -0.14 -0.04 7.03 6.84 2kb6A9 ASN 69 HD22 -0.06 -0.02 -0.17 -0.04 7.74 7.45 2kb6A9 VAL 70 H -0.20 0.67 0.32 -0.55 8.24 8.47 2kb6A9 VAL 70 HA 0.30 -0.06 0.15 -0.75 4.13 3.76 2kb6A9 VAL 70 HB 0.02 0.18 0.15 -0.04 2.12 2.43 2kb6A9 VAL 70 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2kb6A9 VAL 70 HG23 0.20 0.04 -0.08 -0.04 0.95 1.07 2kb6A9 THR 71 H 0.15 0.49 0.24 -0.55 8.28 8.61 2kb6A9 THR 71 HA 0.04 0.20 0.89 -0.75 4.39 4.77 2kb6A9 THR 71 HB 0.03 -0.31 0.26 -0.04 4.32 4.26 2kb6A9 THR 71 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 2kb6A9 SER 72 H 0.03 0.08 0.15 -0.55 8.46 8.17 2kb6A9 SER 72 HA 0.02 0.08 0.29 -0.75 4.49 4.13 2kb6A9 SER 72 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 2kb6A9 SER 72 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2kb6A9 ARG 73 H 0.02 -0.02 -0.13 -0.55 8.46 7.78 2kb6A9 ARG 73 HA 0.01 0.12 0.59 -0.75 4.34 4.31 2kb6A9 ARG 73 HB2 0.00 0.07 -0.03 -0.04 1.90 1.89 2kb6A9 ARG 73 HB3 0.01 -0.03 0.06 -0.04 1.80 1.79 2kb6A9 ARG 73 HG2 0.01 -0.10 0.04 -0.04 1.67 1.58 2kb6A9 ARG 73 HG3 0.01 0.06 -0.01 -0.04 1.67 1.70 2kb6A9 ARG 73 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.13 2kb6A9 ARG 73 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2kb6A9 PRO 74 HA 0.04 0.05 0.26 -0.51 4.44 4.28 2kb6A9 PRO 74 HB2 0.02 0.03 0.06 -0.04 2.28 2.35 2kb6A9 PRO 74 HB3 0.02 0.03 0.12 -0.04 2.02 2.16 2kb6A9 PRO 74 HG2 0.01 0.00 0.11 -0.04 2.03 2.11 2kb6A9 PRO 74 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 2kb6A9 PRO 74 HD2 0.01 0.00 0.22 -0.04 3.68 3.87 2kb6A9 PRO 74 HD3 0.01 0.22 0.29 -0.04 3.65 4.14 2kb6A9 CYS 75 H 0.07 0.21 0.14 -0.55 8.50 8.38 2kb6A9 CYS 75 HA 0.16 0.05 0.26 -0.75 4.58 4.30 2kb6A9 CYS 75 HB2 0.05 -0.07 -0.33 -0.04 2.97 2.58 2kb6A9 CYS 75 HB3 0.02 0.10 0.04 -0.04 2.97 3.09 2kb6A9 LYS 76 H 0.05 0.51 -0.42 -0.55 8.42 8.00 2kb6A9 LYS 76 HA -0.28 0.15 0.96 -0.75 4.32 4.40 2kb6A9 LYS 76 HB2 -0.02 -0.02 -0.06 -0.04 1.87 1.73 2kb6A9 LYS 76 HB3 -0.09 -0.06 -0.03 -0.04 1.79 1.57 2kb6A9 LYS 76 HG2 -0.03 0.25 -0.32 -0.04 1.46 1.32 2kb6A9 LYS 76 HG3 -0.05 -0.10 -0.11 -0.04 1.46 1.17 2kb6A9 LYS 76 HD2 -0.13 -0.07 -0.04 -0.04 1.69 1.40 2kb6A9 LYS 76 HD3 -0.10 0.17 -0.68 -0.04 1.68 1.03 2kb6A9 LYS 76 HE2 -0.05 -0.09 -0.06 -0.04 2.99 2.75 2kb6A9 LYS 76 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.83 2kb6A9 TYR 77 H -0.52 0.21 0.15 -0.55 8.29 7.59 2kb6A9 TYR 77 HA -0.00 0.12 0.75 -0.75 4.56 4.68 2kb6A9 TYR 77 HB2 -0.00 0.03 -0.12 -0.04 3.06 2.93 2kb6A9 TYR 77 HB3 0.00 -0.02 -0.24 -0.04 2.98 2.68 2kb6A9 TYR 77 HD2 0.01 -0.06 -0.52 -0.04 7.15 6.54 2kb6A9 TYR 77 HE2 0.03 -0.04 -0.30 -0.04 6.85 6.50 2kb6A9 LYS 78 H 0.18 0.33 0.17 -0.55 8.42 8.54 2kb6A9 LYS 78 HA 0.06 0.14 0.94 -0.75 4.32 4.71 2kb6A9 LYS 78 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 2kb6A9 LYS 78 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 2kb6A9 LYS 78 HG2 0.05 0.03 -0.15 -0.04 1.46 1.35 2kb6A9 LYS 78 HG3 0.03 0.01 -0.04 -0.04 1.46 1.43 2kb6A9 LYS 78 HD2 0.08 -0.03 0.15 -0.04 1.69 1.85 2kb6A9 LYS 78 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 2kb6A9 LYS 78 HE2 0.04 -0.02 -0.12 -0.04 2.99 2.84 2kb6A9 LYS 78 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 2kb6A9 LEU 79 H 0.05 0.11 0.15 -0.55 8.37 8.14 2kb6A9 LEU 79 HA 0.09 0.11 0.47 -0.75 4.35 4.26 2kb6A9 LEU 79 HB2 0.05 -0.05 0.14 -0.04 1.64 1.74 2kb6A9 LEU 79 HB3 0.05 0.01 -0.03 -0.04 1.64 1.63 2kb6A9 LEU 79 HG 0.15 -0.07 -0.03 -0.04 1.64 1.65 2kb6A9 LEU 79 HD13 0.07 0.05 -0.07 -0.04 0.93 0.94 2kb6A9 LEU 79 HD23 0.13 0.02 -0.11 -0.04 0.89 0.89 2kb6A9 LYS 80 H 0.01 0.52 0.30 -0.55 8.42 8.70 2kb6A9 LYS 80 HA 0.01 0.14 0.99 -0.75 4.32 4.70 2kb6A9 LYS 80 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 2kb6A9 LYS 80 HB3 -0.02 0.20 0.34 -0.04 1.79 2.26 2kb6A9 LYS 80 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2kb6A9 LYS 80 HG3 -0.01 -0.03 -0.27 -0.04 1.46 1.11 2kb6A9 LYS 80 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2kb6A9 LYS 80 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2kb6A9 LYS 80 HE2 -0.00 0.00 -0.13 -0.04 2.99 2.82 2kb6A9 LYS 80 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2kb6A9 LYS 81 H 0.01 0.21 0.08 -0.55 8.42 8.16 2kb6A9 LYS 81 HA 0.02 0.23 1.10 -0.75 4.32 4.92 2kb6A9 LYS 81 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.95 2kb6A9 LYS 81 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 2kb6A9 LYS 81 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 2kb6A9 LYS 81 HG3 0.05 0.00 -0.07 -0.04 1.46 1.41 2kb6A9 LYS 81 HD2 0.03 -0.07 -0.21 -0.04 1.69 1.40 2kb6A9 LYS 81 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2kb6A9 LYS 81 HE2 0.00 0.04 -0.06 -0.04 2.99 2.94 2kb6A9 LYS 81 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2kb6A9 SER 82 H 0.01 0.88 0.44 -0.55 8.46 9.25 2kb6A9 SER 82 HA -0.04 0.15 0.96 -0.75 4.49 4.81 2kb6A9 SER 82 HB2 0.03 0.02 0.03 -0.04 3.95 3.98 2kb6A9 SER 82 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.89 2kb6A9 THR 83 H -0.06 0.18 0.13 -0.55 8.28 7.98 2kb6A9 THR 83 HA 0.04 0.46 1.06 -0.75 4.39 5.19 2kb6A9 THR 83 HB -0.05 -0.02 0.16 -0.04 4.32 4.36 2kb6A9 THR 83 HG23 0.12 -0.03 -0.32 -0.04 1.22 0.96 2kb6A9 ASN 84 H 0.19 0.63 0.26 -0.55 8.53 9.06 2kb6A9 ASN 84 HA 0.09 0.12 0.81 -0.75 4.76 5.03 2kb6A9 ASN 84 HB2 0.07 -0.04 -0.36 -0.04 2.88 2.52 2kb6A9 ASN 84 HB3 0.13 0.04 -0.06 -0.04 2.79 2.87 2kb6A9 ASN 84 HD21 0.10 0.57 0.20 -0.04 7.03 7.87 2kb6A9 ASN 84 HD22 0.05 -0.06 0.12 -0.04 7.74 7.81 2kb6A9 LYS 85 H 0.09 0.11 0.18 -0.55 8.42 8.25 2kb6A9 LYS 85 HA 0.12 0.20 0.84 -0.75 4.32 4.73 2kb6A9 LYS 85 HB2 -0.05 0.17 0.15 -0.04 1.87 2.10 2kb6A9 LYS 85 HB3 0.04 0.01 -0.04 -0.04 1.79 1.76 2kb6A9 LYS 85 HG2 0.04 -0.16 0.09 -0.04 1.46 1.39 2kb6A9 LYS 85 HG3 0.02 0.09 -0.15 -0.04 1.46 1.38 2kb6A9 LYS 85 HD2 -0.00 -0.09 -0.13 -0.04 1.69 1.43 2kb6A9 LYS 85 HD3 -0.02 0.14 -0.03 -0.04 1.68 1.73 2kb6A9 LYS 85 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2kb6A9 LYS 85 HE3 0.01 0.10 -0.08 -0.04 2.99 2.98 2kb6A9 PHE 86 H -0.42 0.18 0.31 -0.55 8.34 7.85 2kb6A9 PHE 86 HA -0.01 0.07 0.91 -0.75 4.62 4.84 2kb6A9 PHE 86 HB2 0.05 0.02 -0.04 -0.04 3.15 3.14 2kb6A9 PHE 86 HB3 0.13 0.03 -0.18 -0.04 3.06 2.99 2kb6A9 PHE 86 HD2 0.06 0.05 -0.29 -0.04 7.28 7.07 2kb6A9 PHE 86 HE2 -0.33 -0.00 -0.09 -0.04 7.38 6.92 2kb6A9 PHE 86 HZ -0.39 0.01 -0.03 -0.04 7.32 6.87 2kb6A9 ALA 87 H -0.02 0.70 0.28 -0.55 8.40 8.81 2kb6A9 ALA 87 HA -0.06 0.30 1.15 -0.75 4.34 4.98 2kb6A9 ALA 87 HB3 -0.10 0.01 -0.08 -0.04 1.41 1.20 2kb6A9 VAL 88 H 0.01 0.71 0.33 -0.55 8.24 8.73 2kb6A9 VAL 88 HA -0.03 0.05 1.03 -0.75 4.13 4.43 2kb6A9 VAL 88 HB 0.08 0.05 0.03 -0.04 2.12 2.24 2kb6A9 VAL 88 HG13 0.42 -0.02 -0.18 -0.04 0.97 1.15 2kb6A9 VAL 88 HG23 0.12 0.01 -0.07 -0.04 0.95 0.96 2kb6A9 THR 89 H 0.07 0.75 0.18 -0.55 8.28 8.73 2kb6A9 THR 89 HA 0.03 0.17 0.76 -0.75 4.39 4.59 2kb6A9 THR 89 HB 0.19 -0.07 0.05 -0.04 4.32 4.45 2kb6A9 THR 89 HG23 -0.01 0.01 -0.36 -0.04 1.22 0.81 2kb6A9 CYS 90 H -0.01 0.48 0.17 -0.55 8.50 8.59 2kb6A9 CYS 90 HA -0.04 0.28 0.95 -0.75 4.58 5.03 2kb6A9 CYS 90 HB2 -0.04 0.05 -0.01 -0.04 2.97 2.92 2kb6A9 CYS 90 HB3 -0.07 -0.05 -0.29 -0.04 2.97 2.52 2kb6A9 GLU 91 H -0.03 0.68 0.23 -0.55 8.60 8.93 2kb6A9 GLU 91 HA -0.03 0.25 0.22 -0.75 4.29 3.98 2kb6A9 GLU 91 HB2 -0.01 -0.04 -0.20 -0.04 2.09 1.79 2kb6A9 GLU 91 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 2kb6A9 GLU 91 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 2kb6A9 GLU 91 HG3 -0.02 -0.04 0.09 -0.04 2.34 2.33 2kb6A9 ASN 92 H -0.03 0.68 0.31 -0.55 8.53 8.94 2kb6A9 ASN 92 HA -0.04 -0.01 0.41 -0.75 4.76 4.37 2kb6A9 ASN 92 HB2 -0.02 0.22 0.24 -0.04 2.88 3.28 2kb6A9 ASN 92 HB3 -0.04 -0.04 0.26 -0.04 2.79 2.93 2kb6A9 ASN 92 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 2kb6A9 ASN 92 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 2kb6A9 GLN 93 H -0.07 0.47 -0.04 -0.55 8.47 8.29 2kb6A9 GLN 93 HA -0.10 0.18 0.32 -0.75 4.36 4.00 2kb6A9 GLN 93 HB2 -0.14 0.12 0.03 -0.04 2.15 2.12 2kb6A9 GLN 93 HB3 -0.12 -0.04 0.06 -0.04 2.02 1.88 2kb6A9 GLN 93 HG2 -0.07 -0.01 -0.10 -0.04 2.40 2.18 2kb6A9 GLN 93 HG3 -0.07 -0.07 -0.48 -0.04 2.39 1.72 2kb6A9 GLN 93 HE21 -0.05 0.02 -0.18 -0.04 6.97 6.72 2kb6A9 GLN 93 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.56 2kb6A9 ALA 94 H -0.10 0.15 -0.54 -0.55 8.40 7.36 2kb6A9 ALA 94 HA -0.33 0.23 0.82 -0.75 4.34 4.30 2kb6A9 ALA 94 HB3 -0.11 0.02 -0.05 -0.04 1.41 1.24 2kb6A9 PRO 95 HA -0.10 0.21 0.44 -0.51 4.44 4.49 2kb6A9 PRO 95 HB2 -0.38 0.02 0.00 -0.04 2.28 1.88 2kb6A9 PRO 95 HB3 -0.04 0.03 -0.07 -0.04 2.02 1.90 2kb6A9 PRO 95 HG2 -0.41 0.02 0.03 -0.04 2.03 1.63 2kb6A9 PRO 95 HG3 0.10 0.11 -0.21 -0.04 2.03 2.00 2kb6A9 PRO 95 HD2 -0.02 0.07 0.14 -0.04 3.68 3.83 2kb6A9 PRO 95 HD3 -0.13 0.20 0.05 -0.04 3.65 3.73 2kb6A9 VAL 96 H -0.03 0.53 0.37 -0.55 8.24 8.55 2kb6A9 VAL 96 HA -0.01 0.18 0.67 -0.75 4.13 4.22 2kb6A9 VAL 96 HB 0.11 -0.01 0.10 -0.04 2.12 2.28 2kb6A9 VAL 96 HG13 0.11 -0.01 -0.32 -0.04 0.97 0.71 2kb6A9 VAL 96 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 2kb6A9 HIS 97 H 0.06 0.23 -0.07 -0.55 8.41 8.09 2kb6A9 HIS 97 HA 0.15 0.17 0.71 -0.75 4.63 4.91 2kb6A9 HIS 97 HB2 0.05 0.07 -0.23 -0.04 3.26 3.10 2kb6A9 HIS 97 HB3 0.02 -0.11 0.01 -0.04 3.20 3.07 2kb6A9 HIS 97 HD2 0.08 0.04 0.06 -0.04 6.97 7.10 2kb6A9 HIS 97 HE1 -0.00 -0.00 -0.10 -0.04 7.75 7.60 2kb6A9 PHE 98 H -0.32 0.25 0.12 -0.55 8.34 7.84 2kb6A9 PHE 98 HA -0.15 0.12 1.01 -0.75 4.62 4.84 2kb6A9 PHE 98 HB2 -0.60 0.03 -0.03 -0.04 3.15 2.50 2kb6A9 PHE 98 HB3 -0.64 0.04 0.09 -0.04 3.06 2.51 2kb6A9 PHE 98 HD2 -0.22 0.02 -0.11 -0.04 7.28 6.93 2kb6A9 PHE 98 HE2 -0.21 -0.04 -0.10 -0.04 7.38 6.99 2kb6A9 PHE 98 HZ -0.10 -0.07 -0.13 -0.04 7.32 6.98 2kb6A9 VAL 99 H -0.66 0.50 0.35 -0.55 8.24 7.88 2kb6A9 VAL 99 HA -0.23 0.14 0.68 -0.75 4.13 3.96 2kb6A9 VAL 99 HB -0.23 0.15 -0.11 -0.04 2.12 1.89 2kb6A9 VAL 99 HG13 -0.09 -0.00 -0.19 -0.04 0.97 0.64 2kb6A9 VAL 99 HG23 -0.00 -0.04 -0.32 -0.04 0.95 0.55 2kb6A9 GLY 100 H -1.06 0.27 0.23 -0.55 8.43 7.32 2kb6A9 GLY 100 HA2 -0.40 -0.03 0.29 -0.51 4.01 3.36 2kb6A9 GLY 100 HA3 -0.22 0.23 0.65 -0.51 4.01 4.17 2kb6A9 VAL 101 H 0.03 0.10 0.11 -0.55 8.24 7.93 2kb6A9 VAL 101 HA 0.13 0.02 0.85 -0.75 4.13 4.38 2kb6A9 VAL 101 HB 0.15 0.14 0.13 -0.04 2.12 2.50 2kb6A9 VAL 101 HG13 0.25 -0.01 -0.05 -0.04 0.97 1.12 2kb6A9 VAL 101 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.83 2kb6A9 GLY 102 H 0.08 0.64 0.21 -0.55 8.43 8.82 2kb6A9 GLY 102 HA2 0.03 -0.01 0.30 -0.51 4.01 3.81 2kb6A9 GLY 102 HA3 0.01 0.09 0.64 -0.51 4.01 4.25 2kb6A9 SER 103 H -0.01 0.26 0.15 -0.55 8.46 8.32 2kb6A9 SER 103 HA -0.03 0.13 0.47 -0.75 4.49 4.31 2kb6A9 SER 103 HB2 -0.01 0.11 -0.19 -0.04 3.95 3.82 2kb6A9 SER 103 HB3 -0.01 -0.04 -0.08 -0.04 3.93 3.76 2kb6A9 ALA 104 H -0.03 0.20 -0.05 -0.55 8.40 7.98 2kb6A9 ALA 104 HA -0.02 0.27 0.71 -0.75 4.34 4.54 2kb6A9 ALA 104 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34