============================================================================= 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 -10.793 -8.007 -4.173 -99.200 -91.000 TRP6 2 1.020 -10.139 -6.950 -2.169 -99.200 -91.000 PHE 5 1.000 -5.864 -3.611 -3.207 -99.200 -91.000 HIS 9 0.900 0.572 -0.532 -3.857 -99.200 -91.000 PHE 27 1.000 7.465 -3.990 -4.560 -99.200 -91.000 HIS 28 0.900 8.640 -1.411 -12.278 -99.200 -91.000 PHE 35 1.000 4.433 -3.103 4.143 -99.200 -91.000 TYR 37 0.840 1.032 -7.481 8.349 -99.200 -91.000 PHE 62 1.000 -6.034 -1.109 7.744 -99.200 -91.000 TYR 63 0.840 0.305 -3.222 12.483 -99.200 -91.000 TYR 76 0.840 14.591 0.535 -2.549 -99.200 -91.000 PHE 85 1.000 -4.933 1.714 3.359 -99.200 -91.000 HIS 96 0.900 -3.922 4.817 -7.995 -99.200 -91.000 PHE 97 1.000 -0.901 3.470 -0.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kb6A1 ASP 2 H 0.11 0.27 0.15 -0.55 8.40 8.39 2kb6A1 ASP 2 HA 0.12 0.04 0.17 -0.75 4.63 4.20 2kb6A1 ASP 2 HB2 0.12 -0.06 0.09 -0.04 2.71 2.83 2kb6A1 ASP 2 HB3 0.08 0.09 0.07 -0.04 2.70 2.89 2kb6A1 TRP 3 H 0.30 0.18 0.08 -0.55 7.97 7.99 2kb6A1 TRP 3 HA 0.03 0.34 0.31 -0.75 4.62 4.55 2kb6A1 TRP 3 HB2 -0.02 0.08 0.05 -0.04 3.23 3.30 2kb6A1 TRP 3 HB3 0.03 -0.05 0.13 -0.04 3.23 3.31 2kb6A1 TRP 3 HD1 0.05 -0.04 -0.06 -0.04 7.22 7.14 2kb6A1 TRP 3 HE1 0.06 -0.01 -0.05 -0.04 10.20 10.16 2kb6A1 TRP 3 HE3 -0.15 0.13 0.09 -0.04 7.59 7.62 2kb6A1 TRP 3 HZ2 0.09 -0.07 -0.08 -0.04 7.44 7.34 2kb6A1 TRP 3 HZ3 0.15 -0.01 0.01 -0.04 7.13 7.24 2kb6A1 TRP 3 HH2 0.15 0.18 -0.01 -0.04 7.19 7.47 2kb6A1 LEU 4 H 0.10 0.05 -0.13 -0.55 8.37 7.84 2kb6A1 LEU 4 HA -0.50 0.17 0.47 -0.75 4.35 3.73 2kb6A1 LEU 4 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 2kb6A1 LEU 4 HB3 0.03 -0.05 0.13 -0.04 1.64 1.71 2kb6A1 LEU 4 HG -0.04 0.02 -0.39 -0.04 1.64 1.19 2kb6A1 LEU 4 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.81 2kb6A1 LEU 4 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2kb6A1 THR 5 H 0.02 0.07 -0.13 -0.55 8.28 7.69 2kb6A1 THR 5 HA -0.04 0.09 0.40 -0.75 4.39 4.09 2kb6A1 THR 5 HB 0.05 0.08 0.03 -0.04 4.32 4.44 2kb6A1 THR 5 HG23 0.02 0.02 0.03 -0.04 1.22 1.24 2kb6A1 PHE 6 H 0.15 0.27 -0.43 -0.55 8.34 7.78 2kb6A1 PHE 6 HA 0.01 0.09 0.45 -0.75 4.62 4.42 2kb6A1 PHE 6 HB2 0.05 0.05 0.06 -0.04 3.15 3.27 2kb6A1 PHE 6 HB3 -0.00 0.15 0.20 -0.04 3.06 3.37 2kb6A1 PHE 6 HD2 -0.20 0.20 -0.12 -0.04 7.28 7.12 2kb6A1 PHE 6 HE2 -0.17 -0.06 -0.15 -0.04 7.38 6.96 2kb6A1 PHE 6 HZ 0.08 -0.06 -0.15 -0.04 7.32 7.15 2kb6A1 GLN 7 H -0.28 0.31 -0.45 -0.55 8.47 7.49 2kb6A1 GLN 7 HA -0.82 0.01 0.50 -0.75 4.36 3.30 2kb6A1 GLN 7 HB2 -0.32 0.13 0.18 -0.04 2.15 2.11 2kb6A1 GLN 7 HB3 -0.36 -0.02 0.11 -0.04 2.02 1.71 2kb6A1 GLN 7 HG2 -0.72 -0.05 0.07 -0.04 2.40 1.66 2kb6A1 GLN 7 HG3 -0.61 0.22 0.29 -0.04 2.39 2.24 2kb6A1 GLN 7 HE21 -2.13 0.13 -0.03 -0.04 6.97 4.90 2kb6A1 GLN 7 HE22 -0.49 -0.08 0.01 -0.04 7.69 7.09 2kb6A1 LYS 8 H -0.18 0.20 -0.15 -0.55 8.42 7.73 2kb6A1 LYS 8 HA -0.11 0.08 0.42 -0.75 4.32 3.95 2kb6A1 LYS 8 HB2 -0.07 -0.05 0.10 -0.04 1.87 1.82 2kb6A1 LYS 8 HB3 -0.07 -0.01 0.20 -0.04 1.79 1.87 2kb6A1 LYS 8 HG2 -0.03 -0.00 -0.11 -0.04 1.46 1.28 2kb6A1 LYS 8 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.33 2kb6A1 LYS 8 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.61 2kb6A1 LYS 8 HD3 -0.03 0.14 -0.27 -0.04 1.68 1.48 2kb6A1 LYS 8 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2kb6A1 LYS 8 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 2kb6A1 LYS 9 H -0.14 0.20 -0.56 -0.55 8.42 7.37 2kb6A1 LYS 9 HA -0.11 0.07 0.46 -0.75 4.32 3.99 2kb6A1 LYS 9 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 2kb6A1 LYS 9 HB3 0.06 0.06 0.12 -0.04 1.79 1.99 2kb6A1 LYS 9 HG2 0.17 -0.04 0.00 -0.04 1.46 1.55 2kb6A1 LYS 9 HG3 0.02 0.00 -0.12 -0.04 1.46 1.32 2kb6A1 LYS 9 HD2 -0.14 0.00 0.07 -0.04 1.69 1.58 2kb6A1 LYS 9 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 2kb6A1 LYS 9 HE2 -0.28 -0.03 0.04 -0.04 2.99 2.68 2kb6A1 LYS 9 HE3 -0.11 0.17 0.07 -0.04 2.99 3.08 2kb6A1 HIS 10 H -0.25 0.26 -0.06 -0.55 8.41 7.81 2kb6A1 HIS 10 HA -0.20 0.20 0.92 -0.75 4.63 4.80 2kb6A1 HIS 10 HB2 -0.30 0.10 -0.04 -0.04 3.26 2.98 2kb6A1 HIS 10 HB3 -0.36 -0.13 -0.02 -0.04 3.20 2.64 2kb6A1 HIS 10 HD2 -0.69 -0.01 0.01 -0.04 6.97 6.24 2kb6A1 HIS 10 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.65 2kb6A1 ILE 11 H -0.34 0.33 0.20 -0.55 8.25 7.89 2kb6A1 ILE 11 HA -0.15 0.31 0.98 -0.75 4.18 4.57 2kb6A1 ILE 11 HB -0.35 -0.02 0.34 -0.04 1.89 1.81 2kb6A1 ILE 11 HG12 -1.00 -0.01 -0.09 -0.04 1.49 0.35 2kb6A1 ILE 11 HG13 -0.66 -0.05 -0.02 -0.04 1.21 0.44 2kb6A1 ILE 11 HG23 -0.12 -0.02 -0.07 -0.04 0.93 0.68 2kb6A1 ILE 11 HD13 -0.11 0.01 -0.12 -0.04 0.88 0.62 2kb6A1 THR 12 H -0.02 0.41 0.21 -0.55 8.28 8.32 2kb6A1 THR 12 HA -0.11 0.23 0.87 -0.75 4.39 4.63 2kb6A1 THR 12 HB -0.20 0.09 -0.15 -0.04 4.32 4.02 2kb6A1 THR 12 HG23 -0.60 -0.00 -0.19 -0.04 1.22 0.39 2kb6A1 ASN 13 H -0.09 0.15 0.13 -0.55 8.53 8.17 2kb6A1 ASN 13 HA 0.10 0.20 0.56 -0.75 4.76 4.87 2kb6A1 ASN 13 HB2 0.01 0.01 0.12 -0.04 2.88 2.97 2kb6A1 ASN 13 HB3 -0.02 0.05 0.04 -0.04 2.79 2.82 2kb6A1 ASN 13 HD21 -0.07 0.04 0.06 -0.04 7.03 7.02 2kb6A1 ASN 13 HD22 -0.09 0.00 -0.00 -0.04 7.74 7.61 2kb6A1 THR 14 H -0.20 0.10 -0.25 -0.55 8.28 7.39 2kb6A1 THR 14 HA -0.34 0.20 0.93 -0.75 4.39 4.43 2kb6A1 THR 14 HB -0.17 0.08 -0.19 -0.04 4.32 4.00 2kb6A1 THR 14 HG23 -0.27 -0.02 -0.13 -0.04 1.22 0.75 2kb6A1 ARG 15 H -0.84 0.21 0.06 -0.55 8.46 7.34 2kb6A1 ARG 15 HA -0.20 0.17 0.60 -0.75 4.34 4.16 2kb6A1 ARG 15 HB2 -0.19 0.03 0.01 -0.04 1.90 1.71 2kb6A1 ARG 15 HB3 -0.92 0.06 0.07 -0.04 1.80 0.96 2kb6A1 ARG 15 HG2 -0.51 -0.04 0.09 -0.04 1.67 1.17 2kb6A1 ARG 15 HG3 -0.26 0.02 -0.11 -0.04 1.67 1.28 2kb6A1 ARG 15 HD2 -0.34 0.03 -0.00 -0.04 3.22 2.86 2kb6A1 ARG 15 HD3 -0.22 0.01 -0.01 -0.04 3.22 2.95 2kb6A1 ASP 16 H -0.27 0.04 -0.20 -0.55 8.40 7.42 2kb6A1 ASP 16 HA -0.05 0.21 0.75 -0.75 4.63 4.78 2kb6A1 ASP 16 HB2 -0.12 -0.01 0.02 -0.04 2.71 2.56 2kb6A1 ASP 16 HB3 -0.11 -0.01 0.16 -0.04 2.70 2.70 2kb6A1 VAL 17 H -0.07 0.34 -0.27 -0.55 8.24 7.68 2kb6A1 VAL 17 HA -0.21 0.06 0.34 -0.75 4.13 3.57 2kb6A1 VAL 17 HB -0.55 0.18 -0.08 -0.04 2.12 1.62 2kb6A1 VAL 17 HG13 0.10 -0.01 -0.02 -0.04 0.97 1.00 2kb6A1 VAL 17 HG23 -0.24 -0.02 -0.24 -0.04 0.95 0.42 2kb6A1 ASP 18 H -0.14 0.23 0.09 -0.55 8.40 8.03 2kb6A1 ASP 18 HA -0.08 0.18 0.78 -0.75 4.63 4.76 2kb6A1 ASP 18 HB2 -0.11 0.04 0.20 -0.04 2.71 2.80 2kb6A1 ASP 18 HB3 -0.08 -0.08 0.19 -0.04 2.70 2.69 2kb6A1 CYS 19 H -0.11 0.62 -0.50 -0.55 8.50 7.96 2kb6A1 CYS 19 HA -0.31 0.07 0.30 -0.75 4.58 3.88 2kb6A1 CYS 19 HB2 -0.06 0.03 -0.04 -0.04 2.97 2.87 2kb6A1 CYS 19 HB3 -0.15 0.01 -0.06 -0.04 2.97 2.74 2kb6A1 ASP 20 H -0.10 0.08 -0.32 -0.55 8.40 7.51 2kb6A1 ASP 20 HA 0.08 0.17 0.37 -0.75 4.63 4.49 2kb6A1 ASP 20 HB2 0.08 -0.01 0.02 -0.04 2.71 2.76 2kb6A1 ASP 20 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.59 2kb6A1 ASN 21 H -0.10 0.16 -0.44 -0.55 8.53 7.61 2kb6A1 ASN 21 HA -0.04 0.18 0.65 -0.75 4.76 4.80 2kb6A1 ASN 21 HB2 -0.10 0.07 0.16 -0.04 2.88 2.97 2kb6A1 ASN 21 HB3 -0.08 0.01 -0.01 -0.04 2.79 2.67 2kb6A1 ASN 21 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 2kb6A1 ASN 21 HD22 -0.05 0.01 0.00 -0.04 7.74 7.66 2kb6A1 ILE 22 H -0.22 0.55 0.09 -0.55 8.25 8.13 2kb6A1 ILE 22 HA -0.25 0.03 0.33 -0.75 4.18 3.54 2kb6A1 ILE 22 HB -0.38 0.01 0.02 -0.04 1.89 1.50 2kb6A1 ILE 22 HG12 -0.56 -0.01 0.04 -0.04 1.49 0.92 2kb6A1 ILE 22 HG13 -0.29 -0.02 0.04 -0.04 1.21 0.90 2kb6A1 ILE 22 HG23 -1.16 0.05 -0.12 -0.04 0.93 -0.34 2kb6A1 ILE 22 HD13 -0.39 0.01 -0.06 -0.04 0.88 0.39 2kb6A1 MET 23 H -0.22 0.34 -0.60 -0.55 8.47 7.45 2kb6A1 MET 23 HA -0.11 -0.01 0.19 -0.75 4.52 3.84 2kb6A1 MET 23 HB2 0.15 -0.15 0.05 -0.04 2.15 2.16 2kb6A1 MET 23 HB3 -0.08 0.08 0.03 -0.04 2.03 2.02 2kb6A1 MET 23 HG2 0.49 0.04 -0.00 -0.04 2.63 3.11 2kb6A1 MET 23 HG3 0.04 0.07 -0.20 -0.04 2.56 2.43 2kb6A1 MET 23 HE3 0.08 0.12 0.10 -0.04 2.10 2.36 2kb6A1 SER 24 H -0.06 0.38 -0.56 -0.55 8.46 7.68 2kb6A1 SER 24 HA 0.03 0.08 0.49 -0.75 4.49 4.34 2kb6A1 SER 24 HB2 -0.03 0.04 0.04 -0.04 3.95 3.97 2kb6A1 SER 24 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 2kb6A1 THR 25 H -0.06 0.52 -0.24 -0.55 8.28 7.95 2kb6A1 THR 25 HA 0.01 0.09 0.71 -0.75 4.39 4.44 2kb6A1 THR 25 HB -0.07 0.18 0.23 -0.04 4.32 4.62 2kb6A1 THR 25 HG23 0.02 -0.10 0.01 -0.04 1.22 1.11 2kb6A1 ASN 26 H 0.06 0.18 0.18 -0.55 8.53 8.40 2kb6A1 ASN 26 HA 0.17 0.11 0.24 -0.75 4.76 4.53 2kb6A1 ASN 26 HB2 0.05 0.03 0.13 -0.04 2.88 3.06 2kb6A1 ASN 26 HB3 0.06 -0.03 0.05 -0.04 2.79 2.83 2kb6A1 ASN 26 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 2kb6A1 ASN 26 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 2kb6A1 LEU 27 H 0.12 -0.04 -0.54 -0.55 8.37 7.36 2kb6A1 LEU 27 HA 0.13 0.06 0.44 -0.75 4.35 4.23 2kb6A1 LEU 27 HB2 0.11 -0.10 0.04 -0.04 1.64 1.66 2kb6A1 LEU 27 HB3 0.37 0.01 -0.01 -0.04 1.64 1.97 2kb6A1 LEU 27 HG 0.05 -0.06 -0.00 -0.04 1.64 1.59 2kb6A1 LEU 27 HD13 0.08 0.05 -0.01 -0.04 0.93 1.01 2kb6A1 LEU 27 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 2kb6A1 PHE 28 H 0.33 0.30 -0.08 -0.55 8.34 8.33 2kb6A1 PHE 28 HA -0.25 0.17 0.72 -0.75 4.62 4.51 2kb6A1 PHE 28 HB2 -0.09 0.04 0.06 -0.04 3.15 3.11 2kb6A1 PHE 28 HB3 -0.14 -0.10 -0.00 -0.04 3.06 2.77 2kb6A1 PHE 28 HD2 -0.14 -0.09 -0.15 -0.04 7.28 6.86 2kb6A1 PHE 28 HE2 -0.15 0.01 -0.09 -0.04 7.38 7.10 2kb6A1 PHE 28 HZ -0.18 -0.01 -0.11 -0.04 7.32 6.97 2kb6A1 HIS 29 H 0.16 0.59 0.04 -0.55 8.41 8.66 2kb6A1 HIS 29 HA 0.07 -0.00 0.12 -0.75 4.63 4.06 2kb6A1 HIS 29 HB2 0.05 -0.06 0.08 -0.04 3.26 3.29 2kb6A1 HIS 29 HB3 0.05 -0.03 0.04 -0.04 3.20 3.21 2kb6A1 HIS 29 HD2 0.04 -0.04 0.01 -0.04 6.97 6.94 2kb6A1 HIS 29 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.62 2kb6A1 CYS 30 H 0.11 0.67 -0.05 -0.55 8.50 8.67 2kb6A1 CYS 30 HA 0.16 -0.04 0.25 -0.75 4.58 4.19 2kb6A1 CYS 30 HB2 0.08 -0.05 -0.11 -0.04 2.97 2.86 2kb6A1 CYS 30 HB3 0.10 0.11 0.03 -0.04 2.97 3.17 2kb6A1 LYS 31 H 0.12 -0.05 -0.18 -0.55 8.42 7.76 2kb6A1 LYS 31 HA 0.04 0.14 0.52 -0.75 4.32 4.26 2kb6A1 LYS 31 HB2 -0.05 -0.07 0.10 -0.04 1.87 1.81 2kb6A1 LYS 31 HB3 -0.15 0.35 0.08 -0.04 1.79 2.04 2kb6A1 LYS 31 HG2 0.10 -0.08 -0.61 -0.04 1.46 0.83 2kb6A1 LYS 31 HG3 -0.06 0.02 -0.23 -0.04 1.46 1.15 2kb6A1 LYS 31 HD2 0.27 -0.02 -0.07 -0.04 1.69 1.83 2kb6A1 LYS 31 HD3 0.22 -0.07 -0.06 -0.04 1.68 1.74 2kb6A1 LYS 31 HE2 -0.27 -0.01 -0.15 -0.04 2.99 2.52 2kb6A1 LYS 31 HE3 -0.21 0.06 -0.31 -0.04 2.99 2.49 2kb6A1 ASP 32 H 0.07 0.12 0.18 -0.55 8.40 8.22 2kb6A1 ASP 32 HA 0.12 0.16 0.78 -0.75 4.63 4.93 2kb6A1 ASP 32 HB2 0.06 -0.01 0.07 -0.04 2.71 2.79 2kb6A1 ASP 32 HB3 0.05 0.05 0.12 -0.04 2.70 2.87 2kb6A1 LYS 33 H 0.08 0.13 0.14 -0.55 8.42 8.22 2kb6A1 LYS 33 HA 0.11 0.70 0.71 -0.75 4.32 5.09 2kb6A1 LYS 33 HB2 0.06 -0.08 -0.05 -0.04 1.87 1.77 2kb6A1 LYS 33 HB3 0.09 0.05 0.05 -0.04 1.79 1.94 2kb6A1 LYS 33 HG2 0.06 0.01 -0.06 -0.04 1.46 1.43 2kb6A1 LYS 33 HG3 0.06 -0.10 -0.04 -0.04 1.46 1.34 2kb6A1 LYS 33 HD2 0.06 0.02 0.01 -0.04 1.69 1.73 2kb6A1 LYS 33 HD3 0.06 -0.03 -0.10 -0.04 1.68 1.58 2kb6A1 LYS 33 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 2kb6A1 LYS 33 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 2kb6A1 ASN 34 H 0.01 0.27 0.17 -0.55 8.53 8.44 2kb6A1 ASN 34 HA 0.01 0.09 0.51 -0.75 4.76 4.61 2kb6A1 ASN 34 HB2 -0.19 0.07 -0.05 -0.04 2.88 2.67 2kb6A1 ASN 34 HB3 -0.14 -0.08 0.04 -0.04 2.79 2.57 2kb6A1 ASN 34 HD21 -1.27 -0.13 -0.06 -0.04 7.03 5.53 2kb6A1 ASN 34 HD22 -1.03 0.18 0.03 -0.04 7.74 6.87 2kb6A1 THR 35 H 0.06 0.14 0.13 -0.55 8.28 8.05 2kb6A1 THR 35 HA -0.11 0.37 1.03 -0.75 4.39 4.93 2kb6A1 THR 35 HB -0.35 -0.01 -0.03 -0.04 4.32 3.89 2kb6A1 THR 35 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.99 2kb6A1 PHE 36 H -0.42 0.29 0.36 -0.55 8.34 8.02 2kb6A1 PHE 36 HA -0.24 0.30 1.00 -0.75 4.62 4.92 2kb6A1 PHE 36 HB2 -0.10 0.06 0.05 -0.04 3.15 3.13 2kb6A1 PHE 36 HB3 -0.08 0.01 -0.02 -0.04 3.06 2.93 2kb6A1 PHE 36 HD2 -0.01 0.00 -0.29 -0.04 7.28 6.94 2kb6A1 PHE 36 HE2 0.07 0.02 0.01 -0.04 7.38 7.44 2kb6A1 PHE 36 HZ -0.03 0.16 0.06 -0.04 7.32 7.48 2kb6A1 ILE 37 H 0.04 0.96 0.32 -0.55 8.25 9.01 2kb6A1 ILE 37 HA -0.04 0.16 0.88 -0.75 4.18 4.42 2kb6A1 ILE 37 HB -0.19 0.02 0.07 -0.04 1.89 1.75 2kb6A1 ILE 37 HG12 -0.91 0.00 -0.22 -0.04 1.49 0.33 2kb6A1 ILE 37 HG13 -0.52 0.01 -0.31 -0.04 1.21 0.35 2kb6A1 ILE 37 HG23 -0.25 -0.02 -0.21 -0.04 0.93 0.40 2kb6A1 ILE 37 HD13 -0.49 -0.01 -0.17 -0.04 0.88 0.16 2kb6A1 TYR 38 H 0.53 0.52 0.10 -0.55 8.29 8.88 2kb6A1 TYR 38 HA 0.11 0.25 0.88 -0.75 4.56 5.03 2kb6A1 TYR 38 HB2 0.18 0.02 -0.14 -0.04 3.06 3.08 2kb6A1 TYR 38 HB3 0.52 0.21 0.23 -0.04 2.98 3.90 2kb6A1 TYR 38 HD2 0.19 0.09 -0.14 -0.04 7.15 7.24 2kb6A1 TYR 38 HE2 -0.00 0.08 -0.11 -0.04 6.85 6.78 2kb6A1 SER 39 H 0.01 0.43 0.17 -0.55 8.46 8.53 2kb6A1 SER 39 HA -0.05 0.08 0.70 -0.75 4.49 4.47 2kb6A1 SER 39 HB2 0.12 0.03 -0.25 -0.04 3.95 3.81 2kb6A1 SER 39 HB3 0.32 -0.00 0.01 -0.04 3.93 4.22 2kb6A1 ARG 40 H 0.08 0.10 0.12 -0.55 8.46 8.21 2kb6A1 ARG 40 HA 0.05 0.23 0.83 -0.75 4.34 4.70 2kb6A1 ARG 40 HB2 0.05 0.06 0.13 -0.04 1.90 2.09 2kb6A1 ARG 40 HB3 0.11 -0.03 0.13 -0.04 1.80 1.96 2kb6A1 ARG 40 HG2 0.13 -0.31 -0.04 -0.04 1.67 1.40 2kb6A1 ARG 40 HG3 0.08 0.08 0.11 -0.04 1.67 1.90 2kb6A1 ARG 40 HD2 0.08 -0.00 0.03 -0.04 3.22 3.28 2kb6A1 ARG 40 HD3 0.08 -0.00 0.03 -0.04 3.22 3.28 2kb6A1 PRO 41 HA 0.28 0.11 0.26 -0.51 4.44 4.59 2kb6A1 PRO 41 HB2 0.73 0.05 0.00 -0.04 2.28 3.01 2kb6A1 PRO 41 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 2kb6A1 PRO 41 HG2 0.24 -0.05 0.13 -0.04 2.03 2.31 2kb6A1 PRO 41 HG3 0.14 0.09 0.09 -0.04 2.03 2.32 2kb6A1 PRO 41 HD2 0.10 0.07 0.24 -0.04 3.68 4.05 2kb6A1 PRO 41 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 2kb6A1 GLU 42 H 0.23 0.11 -0.23 -0.55 8.60 8.16 2kb6A1 GLU 42 HA 0.15 0.08 0.20 -0.75 4.29 3.97 2kb6A1 GLU 42 HB2 0.11 0.04 0.06 -0.04 2.09 2.26 2kb6A1 GLU 42 HB3 0.07 0.04 0.01 -0.04 1.99 2.07 2kb6A1 GLU 42 HG2 0.14 0.02 0.02 -0.04 2.34 2.48 2kb6A1 GLU 42 HG3 0.15 -0.05 0.07 -0.04 2.34 2.47 2kb6A1 PRO 43 HA 0.14 0.06 0.39 -0.51 4.44 4.52 2kb6A1 PRO 43 HB2 0.40 0.09 -0.04 -0.04 2.28 2.69 2kb6A1 PRO 43 HB3 0.27 0.03 0.05 -0.04 2.02 2.33 2kb6A1 PRO 43 HG2 0.17 -0.03 0.07 -0.04 2.03 2.20 2kb6A1 PRO 43 HG3 0.12 0.05 0.05 -0.04 2.03 2.21 2kb6A1 PRO 43 HD2 0.18 0.16 -0.39 -0.04 3.68 3.59 2kb6A1 PRO 43 HD3 0.13 0.07 0.05 -0.04 3.65 3.85 2kb6A1 VAL 44 H 0.26 0.31 -0.51 -0.55 8.24 7.75 2kb6A1 VAL 44 HA 0.11 0.02 0.39 -0.75 4.13 3.89 2kb6A1 VAL 44 HB 0.51 0.18 0.11 -0.04 2.12 2.87 2kb6A1 VAL 44 HG13 0.49 -0.02 -0.14 -0.04 0.97 1.27 2kb6A1 VAL 44 HG23 0.18 0.06 -0.10 -0.04 0.95 1.05 2kb6A1 LYS 45 H 0.24 0.54 0.01 -0.55 8.42 8.66 2kb6A1 LYS 45 HA -0.05 0.01 0.36 -0.75 4.32 3.89 2kb6A1 LYS 45 HB2 -0.71 0.00 0.13 -0.04 1.87 1.25 2kb6A1 LYS 45 HB3 -0.24 0.07 0.09 -0.04 1.79 1.67 2kb6A1 LYS 45 HG2 -0.33 0.04 0.01 -0.04 1.46 1.14 2kb6A1 LYS 45 HG3 -0.64 -0.05 0.20 -0.04 1.46 0.94 2kb6A1 LYS 45 HD2 -1.57 -0.08 0.02 -0.04 1.69 0.02 2kb6A1 LYS 45 HD3 -0.50 -0.05 -0.01 -0.04 1.68 1.09 2kb6A1 LYS 45 HE2 -0.38 0.13 0.05 -0.04 2.99 2.75 2kb6A1 LYS 45 HE3 -0.73 -0.04 0.04 -0.04 2.99 2.21 2kb6A1 ALA 46 H 0.03 0.34 -0.45 -0.55 8.40 7.78 2kb6A1 ALA 46 HA -0.04 0.02 0.28 -0.75 4.34 3.85 2kb6A1 ALA 46 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 2kb6A1 ILE 47 H -0.00 0.39 -0.47 -0.55 8.25 7.62 2kb6A1 ILE 47 HA -0.04 0.02 0.44 -0.75 4.18 3.84 2kb6A1 ILE 47 HB -0.04 0.08 -0.01 -0.04 1.89 1.88 2kb6A1 ILE 47 HG12 -0.11 -0.18 0.09 -0.04 1.49 1.25 2kb6A1 ILE 47 HG13 -0.04 0.21 0.14 -0.04 1.21 1.48 2kb6A1 ILE 47 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 2kb6A1 ILE 47 HD13 -0.39 -0.02 0.03 -0.04 0.88 0.46 2kb6A1 CYS 48 H -0.05 0.49 -0.46 -0.55 8.50 7.93 2kb6A1 CYS 48 HA -0.05 0.08 0.19 -0.75 4.58 4.05 2kb6A1 CYS 48 HB2 -0.10 0.33 -0.24 -0.04 2.97 2.92 2kb6A1 CYS 48 HB3 -0.06 -0.18 -0.14 -0.04 2.97 2.55 2kb6A1 LYS 49 H -0.05 0.34 -0.70 -0.55 8.42 7.46 2kb6A1 LYS 49 HA -0.06 -0.01 0.41 -0.75 4.32 3.91 2kb6A1 LYS 49 HB2 -0.04 0.07 0.12 -0.04 1.87 1.97 2kb6A1 LYS 49 HB3 -0.03 0.04 0.12 -0.04 1.79 1.88 2kb6A1 LYS 49 HG2 -0.03 -0.01 -0.16 -0.04 1.46 1.21 2kb6A1 LYS 49 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 2kb6A1 LYS 49 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 2kb6A1 LYS 49 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2kb6A1 LYS 49 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2kb6A1 LYS 49 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2kb6A1 GLY 50 H -0.05 0.16 0.18 -0.55 8.43 8.18 2kb6A1 GLY 50 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 2kb6A1 GLY 50 HA3 -0.03 0.20 0.73 -0.51 4.01 4.40 2kb6A1 ILE 51 H -0.04 0.51 -0.33 -0.55 8.25 7.84 2kb6A1 ILE 51 HA -0.03 0.04 0.50 -0.75 4.18 3.94 2kb6A1 ILE 51 HB -0.04 0.13 0.12 -0.04 1.89 2.06 2kb6A1 ILE 51 HG12 -0.03 0.08 -0.27 -0.04 1.49 1.22 2kb6A1 ILE 51 HG13 -0.03 0.01 -0.09 -0.04 1.21 1.06 2kb6A1 ILE 51 HG23 -0.03 -0.05 -0.22 -0.04 0.93 0.59 2kb6A1 ILE 51 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 2kb6A1 ILE 52 H -0.02 0.17 0.24 -0.55 8.25 8.09 2kb6A1 ILE 52 HA -0.03 0.06 0.86 -0.75 4.18 4.32 2kb6A1 ILE 52 HB -0.02 0.06 0.00 -0.04 1.89 1.89 2kb6A1 ILE 52 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 2kb6A1 ILE 52 HG13 -0.02 -0.01 -0.28 -0.04 1.21 0.87 2kb6A1 ILE 52 HG23 -0.02 0.01 0.15 -0.04 0.93 1.02 2kb6A1 ILE 52 HD13 -0.02 -0.02 0.06 -0.04 0.88 0.86 2kb6A1 ALA 53 H -0.02 0.04 0.17 -0.55 8.40 8.04 2kb6A1 ALA 53 HA -0.01 0.08 0.57 -0.75 4.34 4.23 2kb6A1 ALA 53 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2kb6A1 SER 54 H -0.01 0.08 0.15 -0.55 8.46 8.13 2kb6A1 SER 54 HA -0.01 0.39 0.52 -0.75 4.49 4.64 2kb6A1 SER 54 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2kb6A1 SER 54 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2kb6A1 LYS 55 H -0.01 0.70 0.38 -0.55 8.42 8.93 2kb6A1 LYS 55 HA -0.00 0.03 0.46 -0.75 4.32 4.06 2kb6A1 LYS 55 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.91 2kb6A1 LYS 55 HB3 -0.01 0.02 -0.18 -0.04 1.79 1.58 2kb6A1 LYS 55 HG2 -0.02 0.05 -0.25 -0.04 1.46 1.20 2kb6A1 LYS 55 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.31 2kb6A1 LYS 55 HD2 -0.02 0.27 -0.06 -0.04 1.69 1.85 2kb6A1 LYS 55 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 2kb6A1 LYS 55 HE2 -0.01 0.02 -0.31 -0.04 2.99 2.64 2kb6A1 LYS 55 HE3 -0.02 -0.18 -0.08 -0.04 2.99 2.67 2kb6A1 ASN 56 H -0.00 0.11 0.10 -0.55 8.53 8.20 2kb6A1 ASN 56 HA -0.00 0.23 0.55 -0.75 4.76 4.78 2kb6A1 ASN 56 HB2 -0.03 -0.03 -0.21 -0.04 2.88 2.57 2kb6A1 ASN 56 HB3 0.01 -0.03 -0.08 -0.04 2.79 2.64 2kb6A1 ASN 56 HD21 -0.05 -0.01 -0.16 -0.04 7.03 6.77 2kb6A1 ASN 56 HD22 -0.03 0.01 -0.10 -0.04 7.74 7.59 2kb6A1 VAL 57 H -0.02 0.64 0.39 -0.55 8.24 8.70 2kb6A1 VAL 57 HA -0.04 0.14 0.85 -0.75 4.13 4.32 2kb6A1 VAL 57 HB -0.04 -0.05 -0.01 -0.04 2.12 1.97 2kb6A1 VAL 57 HG13 -0.05 0.08 -0.03 -0.04 0.97 0.93 2kb6A1 VAL 57 HG23 -0.03 0.04 -0.20 -0.04 0.95 0.72 2kb6A1 LEU 58 H -0.05 0.17 0.14 -0.55 8.37 8.08 2kb6A1 LEU 58 HA -0.10 0.20 0.87 -0.75 4.35 4.56 2kb6A1 LEU 58 HB2 -0.05 -0.04 0.13 -0.04 1.64 1.64 2kb6A1 LEU 58 HB3 -0.06 0.09 -0.05 -0.04 1.64 1.58 2kb6A1 LEU 58 HG -0.05 -0.03 -0.09 -0.04 1.64 1.43 2kb6A1 LEU 58 HD13 -0.03 0.01 0.01 -0.04 0.93 0.89 2kb6A1 LEU 58 HD23 -0.05 0.05 -0.24 -0.04 0.89 0.61 2kb6A1 THR 59 H -0.29 0.71 0.38 -0.55 8.28 8.53 2kb6A1 THR 59 HA -0.24 0.02 0.51 -0.75 4.39 3.93 2kb6A1 THR 59 HB -0.30 -0.08 0.26 -0.04 4.32 4.16 2kb6A1 THR 59 HG23 -0.19 -0.14 0.08 -0.04 1.22 0.93 2kb6A1 THR 60 H -0.05 0.13 0.23 -0.55 8.28 8.05 2kb6A1 THR 60 HA -0.03 0.16 0.65 -0.75 4.39 4.42 2kb6A1 THR 60 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 2kb6A1 THR 60 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.23 2kb6A1 SER 61 H 0.08 -0.01 -0.09 -0.55 8.46 7.90 2kb6A1 SER 61 HA -0.01 0.23 0.83 -0.75 4.49 4.78 2kb6A1 SER 61 HB2 0.02 0.01 -0.08 -0.04 3.95 3.86 2kb6A1 SER 61 HB3 0.26 -0.02 -0.06 -0.04 3.93 4.07 2kb6A1 GLU 62 H -0.10 0.16 0.06 -0.55 8.60 8.17 2kb6A1 GLU 62 HA 0.11 0.11 0.34 -0.75 4.29 4.09 2kb6A1 GLU 62 HB2 -0.10 -0.01 0.02 -0.04 2.09 1.96 2kb6A1 GLU 62 HB3 -0.03 0.06 -0.34 -0.04 1.99 1.64 2kb6A1 GLU 62 HG2 0.02 -0.04 -0.09 -0.04 2.34 2.19 2kb6A1 GLU 62 HG3 -0.00 -0.03 -0.25 -0.04 2.34 2.02 2kb6A1 PHE 63 H 0.29 0.74 0.16 -0.55 8.34 8.98 2kb6A1 PHE 63 HA -0.16 0.17 0.89 -0.75 4.62 4.78 2kb6A1 PHE 63 HB2 0.36 0.06 0.02 -0.04 3.15 3.54 2kb6A1 PHE 63 HB3 0.17 0.04 -0.05 -0.04 3.06 3.18 2kb6A1 PHE 63 HD2 0.08 0.09 -0.27 -0.04 7.28 7.15 2kb6A1 PHE 63 HE2 0.03 -0.09 -0.13 -0.04 7.38 7.15 2kb6A1 PHE 63 HZ 0.06 0.02 -0.15 -0.04 7.32 7.20 2kb6A1 TYR 64 H 0.12 0.21 0.18 -0.55 8.29 8.25 2kb6A1 TYR 64 HA 0.14 0.19 0.82 -0.75 4.56 4.96 2kb6A1 TYR 64 HB2 0.57 0.06 0.29 -0.04 3.06 3.95 2kb6A1 TYR 64 HB3 0.30 -0.01 0.10 -0.04 2.98 3.33 2kb6A1 TYR 64 HD2 0.19 0.07 0.03 -0.04 7.15 7.40 2kb6A1 TYR 64 HE2 0.07 -0.00 -0.02 -0.04 6.85 6.86 2kb6A1 LEU 65 H 0.10 0.82 0.52 -0.55 8.37 9.27 2kb6A1 LEU 65 HA -0.57 0.19 1.01 -0.75 4.35 4.23 2kb6A1 LEU 65 HB2 -0.03 -0.08 0.04 -0.04 1.64 1.53 2kb6A1 LEU 65 HB3 -0.20 0.07 0.07 -0.04 1.64 1.54 2kb6A1 LEU 65 HG 0.17 0.15 -0.46 -0.04 1.64 1.47 2kb6A1 LEU 65 HD13 0.31 -0.03 -0.17 -0.04 0.93 0.99 2kb6A1 LEU 65 HD23 -0.02 0.05 -0.19 -0.04 0.89 0.69 2kb6A1 SER 66 H -1.53 0.20 0.32 -0.55 8.46 6.91 2kb6A1 SER 66 HA -0.17 0.40 1.24 -0.75 4.49 5.20 2kb6A1 SER 66 HB2 -0.07 0.03 -0.02 -0.04 3.95 3.85 2kb6A1 SER 66 HB3 0.06 -0.05 0.01 -0.04 3.93 3.92 2kb6A1 ASP 67 H -0.05 0.64 0.36 -0.55 8.40 8.80 2kb6A1 ASP 67 HA -0.03 0.23 0.93 -0.75 4.63 5.01 2kb6A1 ASP 67 HB2 0.01 -0.01 0.17 -0.04 2.71 2.85 2kb6A1 ASP 67 HB3 0.03 0.03 -0.09 -0.04 2.70 2.62 2kb6A1 CYS 68 H 0.00 0.54 0.18 -0.55 8.50 8.68 2kb6A1 CYS 68 HA 0.00 0.24 0.92 -0.75 4.58 4.99 2kb6A1 CYS 68 HB2 -0.28 0.01 0.06 -0.04 2.97 2.73 2kb6A1 CYS 68 HB3 -0.41 -0.05 -0.08 -0.04 2.97 2.39 2kb6A1 ASN 69 H 0.11 0.46 0.22 -0.55 8.53 8.77 2kb6A1 ASN 69 HA 0.16 0.28 1.09 -0.75 4.76 5.54 2kb6A1 ASN 69 HB2 0.08 -0.04 0.12 -0.04 2.88 2.99 2kb6A1 ASN 69 HB3 0.08 0.10 -0.04 -0.04 2.79 2.88 2kb6A1 ASN 69 HD21 0.05 0.03 -0.15 -0.04 7.03 6.92 2kb6A1 ASN 69 HD22 0.05 -0.02 -0.12 -0.04 7.74 7.61 2kb6A1 VAL 70 H 0.19 0.68 0.32 -0.55 8.24 8.88 2kb6A1 VAL 70 HA -0.28 -0.02 0.43 -0.75 4.13 3.51 2kb6A1 VAL 70 HB -0.08 0.13 0.22 -0.04 2.12 2.34 2kb6A1 VAL 70 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.01 2kb6A1 VAL 70 HG23 -0.43 0.03 0.03 -0.04 0.95 0.54 2kb6A1 THR 71 H -0.13 0.69 0.49 -0.55 8.28 8.79 2kb6A1 THR 71 HA -0.01 0.08 0.61 -0.75 4.39 4.31 2kb6A1 THR 71 HB -0.02 -0.28 0.21 -0.04 4.32 4.19 2kb6A1 THR 71 HG23 0.01 0.00 -0.05 -0.04 1.22 1.13 2kb6A1 SER 72 H -0.02 0.08 0.14 -0.55 8.46 8.11 2kb6A1 SER 72 HA -0.02 0.13 0.50 -0.75 4.49 4.34 2kb6A1 SER 72 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.90 2kb6A1 SER 72 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 2kb6A1 ARG 73 H -0.04 -0.07 -0.20 -0.55 8.46 7.59 2kb6A1 ARG 73 HA -0.04 0.10 0.45 -0.75 4.34 4.10 2kb6A1 ARG 73 HB2 -0.06 -0.03 -0.04 -0.04 1.90 1.72 2kb6A1 ARG 73 HB3 -0.04 0.08 -0.04 -0.04 1.80 1.76 2kb6A1 ARG 73 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.65 2kb6A1 ARG 73 HG3 -0.03 -0.12 0.04 -0.04 1.67 1.53 2kb6A1 ARG 73 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.17 2kb6A1 ARG 73 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2kb6A1 PRO 74 HA -0.06 0.09 0.34 -0.51 4.44 4.30 2kb6A1 PRO 74 HB2 -0.03 0.04 0.05 -0.04 2.28 2.30 2kb6A1 PRO 74 HB3 -0.03 0.04 0.11 -0.04 2.02 2.11 2kb6A1 PRO 74 HG2 -0.03 0.01 0.13 -0.04 2.03 2.10 2kb6A1 PRO 74 HG3 -0.02 0.03 0.10 -0.04 2.03 2.09 2kb6A1 PRO 74 HD2 -0.03 0.02 0.17 -0.04 3.68 3.80 2kb6A1 PRO 74 HD3 -0.03 0.19 0.23 -0.04 3.65 4.00 2kb6A1 CYS 75 H -0.15 0.26 0.23 -0.55 8.50 8.28 2kb6A1 CYS 75 HA -0.30 0.09 0.27 -0.75 4.58 3.89 2kb6A1 CYS 75 HB2 -0.04 -0.06 -0.39 -0.04 2.97 2.43 2kb6A1 CYS 75 HB3 -0.03 0.06 0.12 -0.04 2.97 3.08 2kb6A1 LYS 76 H -0.26 0.37 -0.49 -0.55 8.42 7.49 2kb6A1 LYS 76 HA -0.10 0.17 0.90 -0.75 4.32 4.54 2kb6A1 LYS 76 HB2 -0.08 -0.08 -0.11 -0.04 1.87 1.56 2kb6A1 LYS 76 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 2kb6A1 LYS 76 HG2 -0.06 0.10 -0.42 -0.04 1.46 1.03 2kb6A1 LYS 76 HG3 -0.03 -0.06 -0.11 -0.04 1.46 1.22 2kb6A1 LYS 76 HD2 -0.05 0.22 -0.81 -0.04 1.69 1.01 2kb6A1 LYS 76 HD3 -0.02 -0.01 -0.14 -0.04 1.68 1.47 2kb6A1 LYS 76 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 2kb6A1 LYS 76 HE3 0.02 -0.09 0.08 -0.04 2.99 2.96 2kb6A1 TYR 77 H 0.14 0.12 0.11 -0.55 8.29 8.11 2kb6A1 TYR 77 HA 0.01 0.21 0.89 -0.75 4.56 4.92 2kb6A1 TYR 77 HB2 0.01 -0.13 -0.19 -0.04 3.06 2.71 2kb6A1 TYR 77 HB3 0.02 0.07 -0.16 -0.04 2.98 2.88 2kb6A1 TYR 77 HD2 0.01 -0.07 -0.53 -0.04 7.15 6.52 2kb6A1 TYR 77 HE2 0.02 0.16 -0.19 -0.04 6.85 6.80 2kb6A1 LYS 78 H 0.18 0.67 0.30 -0.55 8.42 9.02 2kb6A1 LYS 78 HA 0.07 0.11 0.68 -0.75 4.32 4.43 2kb6A1 LYS 78 HB2 0.06 0.01 0.07 -0.04 1.87 1.98 2kb6A1 LYS 78 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 2kb6A1 LYS 78 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 2kb6A1 LYS 78 HG3 0.05 -0.03 -0.30 -0.04 1.46 1.14 2kb6A1 LYS 78 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 2kb6A1 LYS 78 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.59 2kb6A1 LYS 78 HE2 0.04 0.07 -0.18 -0.04 2.99 2.88 2kb6A1 LYS 78 HE3 0.06 -0.03 0.02 -0.04 2.99 2.99 2kb6A1 LEU 79 H 0.04 0.17 0.12 -0.55 8.37 8.16 2kb6A1 LEU 79 HA 0.04 0.26 1.05 -0.75 4.35 4.95 2kb6A1 LEU 79 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 2kb6A1 LEU 79 HB3 0.03 0.01 -0.04 -0.04 1.64 1.60 2kb6A1 LEU 79 HG 0.01 -0.01 -0.13 -0.04 1.64 1.47 2kb6A1 LEU 79 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2kb6A1 LEU 79 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 2kb6A1 LYS 80 H 0.02 0.55 0.25 -0.55 8.42 8.68 2kb6A1 LYS 80 HA 0.02 0.17 1.01 -0.75 4.32 4.76 2kb6A1 LYS 80 HB2 0.03 0.03 0.03 -0.04 1.87 1.92 2kb6A1 LYS 80 HB3 0.02 -0.05 0.29 -0.04 1.79 2.00 2kb6A1 LYS 80 HG2 0.02 -0.00 -0.25 -0.04 1.46 1.18 2kb6A1 LYS 80 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 2kb6A1 LYS 80 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2kb6A1 LYS 80 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 2kb6A1 LYS 80 HE2 0.03 0.03 -0.02 -0.04 2.99 2.98 2kb6A1 LYS 80 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 2kb6A1 LYS 81 H 0.02 0.23 0.12 -0.55 8.42 8.23 2kb6A1 LYS 81 HA -0.00 0.14 0.90 -0.75 4.32 4.60 2kb6A1 LYS 81 HB2 0.03 -0.00 0.14 -0.04 1.87 1.99 2kb6A1 LYS 81 HB3 0.05 0.04 -0.02 -0.04 1.79 1.82 2kb6A1 LYS 81 HG2 0.07 0.09 -0.04 -0.04 1.46 1.54 2kb6A1 LYS 81 HG3 0.04 -0.11 -0.25 -0.04 1.46 1.10 2kb6A1 LYS 81 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2kb6A1 LYS 81 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 2kb6A1 LYS 81 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 2kb6A1 LYS 81 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 2kb6A1 SER 82 H 0.01 0.70 0.48 -0.55 8.46 9.10 2kb6A1 SER 82 HA 0.06 0.14 0.94 -0.75 4.49 4.87 2kb6A1 SER 82 HB2 0.02 0.08 0.05 -0.04 3.95 4.06 2kb6A1 SER 82 HB3 0.04 -0.04 0.00 -0.04 3.93 3.90 2kb6A1 THR 83 H 0.07 0.19 0.13 -0.55 8.28 8.12 2kb6A1 THR 83 HA 0.09 0.46 0.96 -0.75 4.39 5.15 2kb6A1 THR 83 HB 0.06 -0.02 0.15 -0.04 4.32 4.46 2kb6A1 THR 83 HG23 -0.17 -0.03 -0.33 -0.04 1.22 0.66 2kb6A1 ASN 84 H 0.12 0.57 0.25 -0.55 8.53 8.93 2kb6A1 ASN 84 HA 0.06 0.13 0.73 -0.75 4.76 4.93 2kb6A1 ASN 84 HB2 0.07 -0.00 -0.30 -0.04 2.88 2.60 2kb6A1 ASN 84 HB3 0.11 0.05 -0.08 -0.04 2.79 2.82 2kb6A1 ASN 84 HD21 0.09 0.67 0.11 -0.04 7.03 7.86 2kb6A1 ASN 84 HD22 0.04 -0.11 -0.02 -0.04 7.74 7.61 2kb6A1 LYS 85 H 0.07 0.10 0.12 -0.55 8.42 8.16 2kb6A1 LYS 85 HA 0.11 0.21 0.86 -0.75 4.32 4.75 2kb6A1 LYS 85 HB2 -0.09 0.05 0.11 -0.04 1.87 1.90 2kb6A1 LYS 85 HB3 0.02 0.05 -0.14 -0.04 1.79 1.68 2kb6A1 LYS 85 HG2 0.02 -0.15 0.01 -0.04 1.46 1.31 2kb6A1 LYS 85 HG3 -0.01 -0.04 -0.25 -0.04 1.46 1.12 2kb6A1 LYS 85 HD2 -0.01 -0.17 -0.06 -0.04 1.69 1.40 2kb6A1 LYS 85 HD3 -0.03 0.42 -0.02 -0.04 1.68 2.00 2kb6A1 LYS 85 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 2kb6A1 LYS 85 HE3 -0.00 0.04 -0.20 -0.04 2.99 2.78 2kb6A1 PHE 86 H -0.50 0.17 0.26 -0.55 8.34 7.71 2kb6A1 PHE 86 HA 0.03 0.18 0.96 -0.75 4.62 5.03 2kb6A1 PHE 86 HB2 0.34 -0.00 -0.08 -0.04 3.15 3.38 2kb6A1 PHE 86 HB3 0.22 0.05 -0.24 -0.04 3.06 3.05 2kb6A1 PHE 86 HD2 0.09 0.04 -0.29 -0.04 7.28 7.09 2kb6A1 PHE 86 HE2 -0.48 0.01 -0.11 -0.04 7.38 6.76 2kb6A1 PHE 86 HZ -0.43 0.00 -0.08 -0.04 7.32 6.77 2kb6A1 ALA 87 H -0.02 0.45 0.22 -0.55 8.40 8.51 2kb6A1 ALA 87 HA -0.05 0.45 1.13 -0.75 4.34 5.12 2kb6A1 ALA 87 HB3 -0.10 0.00 0.01 -0.04 1.41 1.28 2kb6A1 VAL 88 H 0.01 0.68 0.34 -0.55 8.24 8.72 2kb6A1 VAL 88 HA -0.00 0.10 1.06 -0.75 4.13 4.54 2kb6A1 VAL 88 HB 0.08 0.04 -0.04 -0.04 2.12 2.16 2kb6A1 VAL 88 HG13 0.49 -0.02 -0.19 -0.04 0.97 1.21 2kb6A1 VAL 88 HG23 0.12 0.01 -0.05 -0.04 0.95 0.99 2kb6A1 THR 89 H 0.04 0.67 0.18 -0.55 8.28 8.62 2kb6A1 THR 89 HA 0.02 0.11 0.46 -0.75 4.39 4.23 2kb6A1 THR 89 HB 0.17 -0.10 0.11 -0.04 4.32 4.46 2kb6A1 THR 89 HG23 0.02 0.01 -0.33 -0.04 1.22 0.88 2kb6A1 CYS 90 H -0.01 0.64 0.22 -0.55 8.50 8.80 2kb6A1 CYS 90 HA -0.03 0.27 1.04 -0.75 4.58 5.10 2kb6A1 CYS 90 HB2 -0.03 0.06 -0.03 -0.04 2.97 2.92 2kb6A1 CYS 90 HB3 -0.05 -0.06 -0.26 -0.04 2.97 2.56 2kb6A1 GLU 91 H -0.03 0.74 0.24 -0.55 8.60 9.01 2kb6A1 GLU 91 HA -0.02 0.25 0.32 -0.75 4.29 4.09 2kb6A1 GLU 91 HB2 -0.00 -0.03 -0.21 -0.04 2.09 1.81 2kb6A1 GLU 91 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 2kb6A1 GLU 91 HG2 -0.00 0.03 -0.19 -0.04 2.34 2.14 2kb6A1 GLU 91 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2kb6A1 ASN 92 H -0.02 0.78 0.25 -0.55 8.53 8.99 2kb6A1 ASN 92 HA -0.03 -0.01 0.42 -0.75 4.76 4.39 2kb6A1 ASN 92 HB2 -0.02 0.18 0.12 -0.04 2.88 3.12 2kb6A1 ASN 92 HB3 -0.03 -0.03 0.22 -0.04 2.79 2.91 2kb6A1 ASN 92 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2kb6A1 ASN 92 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 2kb6A1 GLN 93 H -0.05 0.38 -0.11 -0.55 8.47 8.14 2kb6A1 GLN 93 HA -0.07 0.19 0.31 -0.75 4.36 4.04 2kb6A1 GLN 93 HB2 -0.10 0.13 -0.03 -0.04 2.15 2.11 2kb6A1 GLN 93 HB3 -0.10 -0.07 0.09 -0.04 2.02 1.90 2kb6A1 GLN 93 HG2 -0.06 0.01 0.09 -0.04 2.40 2.40 2kb6A1 GLN 93 HG3 -0.05 -0.01 -0.35 -0.04 2.39 1.94 2kb6A1 GLN 93 HE21 -0.04 0.04 -0.20 -0.04 6.97 6.73 2kb6A1 GLN 93 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.59 2kb6A1 ALA 94 H -0.07 0.17 -0.39 -0.55 8.40 7.57 2kb6A1 ALA 94 HA -0.21 0.19 0.69 -0.75 4.34 4.26 2kb6A1 ALA 94 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 2kb6A1 PRO 95 HA -0.13 0.15 0.47 -0.51 4.44 4.42 2kb6A1 PRO 95 HB2 -1.04 0.01 -0.11 -0.04 2.28 1.11 2kb6A1 PRO 95 HB3 -0.11 0.02 -0.10 -0.04 2.02 1.79 2kb6A1 PRO 95 HG2 0.15 -0.01 -0.18 -0.04 2.03 1.96 2kb6A1 PRO 95 HG3 0.01 0.14 -0.14 -0.04 2.03 2.00 2kb6A1 PRO 95 HD2 0.39 0.08 0.16 -0.04 3.68 4.26 2kb6A1 PRO 95 HD3 -0.11 0.20 0.16 -0.04 3.65 3.85 2kb6A1 VAL 96 H -0.07 0.59 0.37 -0.55 8.24 8.58 2kb6A1 VAL 96 HA 0.00 0.20 0.84 -0.75 4.13 4.42 2kb6A1 VAL 96 HB 0.09 -0.04 0.02 -0.04 2.12 2.15 2kb6A1 VAL 96 HG13 0.07 0.00 -0.37 -0.04 0.97 0.63 2kb6A1 VAL 96 HG23 0.04 0.03 -0.08 -0.04 0.95 0.91 2kb6A1 HIS 97 H 0.06 0.23 0.25 -0.55 8.41 8.40 2kb6A1 HIS 97 HA 0.08 0.23 0.94 -0.75 4.63 5.13 2kb6A1 HIS 97 HB2 0.03 0.04 -0.16 -0.04 3.26 3.13 2kb6A1 HIS 97 HB3 0.00 -0.12 0.04 -0.04 3.20 3.09 2kb6A1 HIS 97 HD2 0.05 0.02 0.08 -0.04 6.97 7.07 2kb6A1 HIS 97 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2kb6A1 PHE 98 H -0.31 0.26 0.15 -0.55 8.34 7.88 2kb6A1 PHE 98 HA -0.21 0.12 1.02 -0.75 4.62 4.81 2kb6A1 PHE 98 HB2 -0.60 0.02 -0.05 -0.04 3.15 2.48 2kb6A1 PHE 98 HB3 -0.77 0.06 0.08 -0.04 3.06 2.39 2kb6A1 PHE 98 HD2 -0.19 0.03 -0.13 -0.04 7.28 6.95 2kb6A1 PHE 98 HE2 -0.10 -0.04 -0.12 -0.04 7.38 7.08 2kb6A1 PHE 98 HZ -0.04 -0.04 -0.16 -0.04 7.32 7.04 2kb6A1 VAL 99 H -0.69 0.68 0.38 -0.55 8.24 8.06 2kb6A1 VAL 99 HA -0.34 0.14 0.66 -0.75 4.13 3.84 2kb6A1 VAL 99 HB -0.27 0.06 0.02 -0.04 2.12 1.89 2kb6A1 VAL 99 HG13 -0.11 0.00 -0.14 -0.04 0.97 0.68 2kb6A1 VAL 99 HG23 -0.06 -0.03 -0.27 -0.04 0.95 0.55 2kb6A1 GLY 100 H -1.15 0.19 0.22 -0.55 8.43 7.14 2kb6A1 GLY 100 HA2 -0.56 -0.02 0.27 -0.51 4.01 3.20 2kb6A1 GLY 100 HA3 -0.25 0.27 0.75 -0.51 4.01 4.27 2kb6A1 VAL 101 H 0.10 0.14 0.12 -0.55 8.24 8.05 2kb6A1 VAL 101 HA 0.10 0.09 0.91 -0.75 4.13 4.47 2kb6A1 VAL 101 HB 0.09 0.02 -0.06 -0.04 2.12 2.14 2kb6A1 VAL 101 HG13 0.25 0.06 -0.10 -0.04 0.97 1.14 2kb6A1 VAL 101 HG23 0.12 -0.01 0.05 -0.04 0.95 1.08 2kb6A1 GLY 102 H 0.03 0.20 0.01 -0.55 8.43 8.13 2kb6A1 GLY 102 HA2 0.02 -0.00 0.37 -0.51 4.01 3.89 2kb6A1 GLY 102 HA3 -0.00 0.11 0.37 -0.51 4.01 3.98 2kb6A1 SER 103 H 0.01 0.29 0.17 -0.55 8.46 8.39 2kb6A1 SER 103 HA -0.01 0.14 0.50 -0.75 4.49 4.37 2kb6A1 SER 103 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.94 2kb6A1 SER 103 HB3 -0.01 0.18 -0.29 -0.04 3.93 3.77 2kb6A1 ALA 104 H -0.00 0.20 0.04 -0.55 8.40 8.09 2kb6A1 ALA 104 HA 0.00 0.26 0.72 -0.75 4.34 4.57 2kb6A1 ALA 104 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46