============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 13 1.040 -7.668 -1.084 3.275 -99.200 -91.000 TRP6 13 1.020 -5.364 -0.943 2.788 -99.200 -91.000 PHE 29 1.000 0.326 -1.202 6.768 -99.200 -91.000 TYR 33 0.840 -3.066 9.658 8.115 -99.200 -91.000 PHE 36 1.000 -0.752 9.343 1.159 -99.200 -91.000 PHE 38 1.000 4.933 0.159 4.825 -99.200 -91.000 HIS 41 0.900 6.973 7.653 7.770 -99.200 -91.000 TRP 43 1.040 6.955 0.264 -1.526 -99.200 -91.000 TRP6 43 1.020 5.080 -0.999 -0.848 -99.200 -91.000 HIS 51 0.900 6.105 4.097 -4.153 -99.200 -91.000 PHE 75 1.000 -0.676 -0.821 -0.155 -99.200 -91.000 HIS 83 0.900 9.849 -7.792 -8.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpqA1 MET 1 HA -0.00 -0.10 0.20 -0.75 4.52 3.86 2kpqA1 MET 1 HB2 -0.00 -0.02 0.01 -0.04 2.15 2.10 2kpqA1 MET 1 HB3 -0.00 0.03 -0.17 -0.04 2.03 1.85 2kpqA1 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.60 2kpqA1 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 2kpqA1 MET 1 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 2kpqA1 GLU 2 H -0.00 0.08 0.05 -0.55 8.60 8.18 2kpqA1 GLU 2 HA -0.00 0.05 0.65 -0.75 4.29 4.23 2kpqA1 GLU 2 HB2 -0.00 -0.04 0.18 -0.04 2.09 2.18 2kpqA1 GLU 2 HB3 -0.00 0.08 0.05 -0.04 1.99 2.07 2kpqA1 GLU 2 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 2kpqA1 GLU 2 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 2kpqA1 VAL 3 H -0.01 0.16 0.22 -0.55 8.24 8.06 2kpqA1 VAL 3 HA -0.00 0.07 0.48 -0.75 4.13 3.92 2kpqA1 VAL 3 HB -0.01 -0.16 0.13 -0.04 2.12 2.04 2kpqA1 VAL 3 HG13 -0.01 0.07 0.04 -0.04 0.97 1.03 2kpqA1 VAL 3 HG23 -0.01 0.06 -0.09 -0.04 0.95 0.87 2kpqA1 GLN 4 H 0.00 0.11 0.18 -0.55 8.47 8.22 2kpqA1 GLN 4 HA 0.01 0.15 0.56 -0.75 4.36 4.32 2kpqA1 GLN 4 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 2kpqA1 GLN 4 HB3 0.02 0.01 0.15 -0.04 2.02 2.15 2kpqA1 GLN 4 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 2kpqA1 GLN 4 HG3 0.01 -0.02 0.10 -0.04 2.39 2.43 2kpqA1 GLN 4 HE21 0.01 0.03 0.02 -0.04 6.97 6.98 2kpqA1 GLN 4 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 2kpqA1 SER 5 H 0.00 -0.09 -0.29 -0.55 8.46 7.54 2kpqA1 SER 5 HA 0.01 0.10 0.74 -0.75 4.49 4.58 2kpqA1 SER 5 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 2kpqA1 SER 5 HB3 -0.01 0.03 0.19 -0.04 3.93 4.10 2kpqA1 MET 6 H -0.01 0.35 0.14 -0.55 8.47 8.40 2kpqA1 MET 6 HA -0.01 0.30 0.90 -0.75 4.52 4.96 2kpqA1 MET 6 HB2 -0.01 -0.08 0.03 -0.04 2.15 2.05 2kpqA1 MET 6 HB3 -0.01 -0.17 0.13 -0.04 2.03 1.93 2kpqA1 MET 6 HG2 0.02 0.01 -0.23 -0.04 2.63 2.39 2kpqA1 MET 6 HG3 0.02 -0.04 -0.06 -0.04 2.56 2.44 2kpqA1 MET 6 HE3 0.00 -0.05 0.02 -0.04 2.10 2.04 2kpqA1 LEU 7 H -0.03 0.13 0.14 -0.55 8.37 8.07 2kpqA1 LEU 7 HA -0.05 0.26 0.70 -0.75 4.35 4.51 2kpqA1 LEU 7 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 2kpqA1 LEU 7 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.61 2kpqA1 LEU 7 HG -0.05 -0.00 -0.11 -0.04 1.64 1.43 2kpqA1 LEU 7 HD13 -0.04 0.02 0.05 -0.04 0.93 0.92 2kpqA1 LEU 7 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2kpqA1 LEU 8 H -0.05 0.02 0.04 -0.55 8.37 7.84 2kpqA1 LEU 8 HA -0.13 0.20 0.58 -0.75 4.35 4.24 2kpqA1 LEU 8 HB2 -0.02 -0.03 0.02 -0.04 1.64 1.56 2kpqA1 LEU 8 HB3 -0.03 0.04 0.06 -0.04 1.64 1.66 2kpqA1 LEU 8 HG -0.02 -0.06 0.02 -0.04 1.64 1.53 2kpqA1 LEU 8 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2kpqA1 LEU 8 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.82 2kpqA1 ASN 9 H -0.08 -0.01 -0.62 -0.55 8.53 7.28 2kpqA1 ASN 9 HA -0.20 0.16 0.78 -0.75 4.76 4.74 2kpqA1 ASN 9 HB2 0.02 0.01 -0.10 -0.04 2.88 2.76 2kpqA1 ASN 9 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.75 2kpqA1 ASN 9 HD21 0.12 0.10 -0.16 -0.04 7.03 7.06 2kpqA1 ASN 9 HD22 0.23 -0.13 -0.04 -0.04 7.74 7.76 2kpqA1 ASP 10 H -0.25 0.19 -0.13 -0.55 8.40 7.67 2kpqA1 ASP 10 HA -0.09 0.19 0.29 -0.75 4.63 4.27 2kpqA1 ASP 10 HB2 -0.08 -0.12 0.11 -0.04 2.71 2.58 2kpqA1 ASP 10 HB3 -0.08 0.14 0.07 -0.04 2.70 2.79 2kpqA1 VAL 11 H -0.05 -0.04 -0.22 -0.55 8.24 7.38 2kpqA1 VAL 11 HA -0.05 0.27 1.02 -0.75 4.13 4.62 2kpqA1 VAL 11 HB -0.09 0.25 -0.11 -0.04 2.12 2.13 2kpqA1 VAL 11 HG13 -0.14 -0.10 -0.09 -0.04 0.97 0.60 2kpqA1 VAL 11 HG23 -0.14 -0.02 -0.12 -0.04 0.95 0.63 2kpqA1 LYS 12 H -0.01 0.26 0.16 -0.55 8.42 8.27 2kpqA1 LYS 12 HA 0.06 -0.11 0.93 -0.75 4.32 4.45 2kpqA1 LYS 12 HB2 0.03 -0.09 0.16 -0.04 1.87 1.93 2kpqA1 LYS 12 HB3 0.04 0.03 0.13 -0.04 1.79 1.94 2kpqA1 LYS 12 HG2 0.10 0.28 0.01 -0.04 1.46 1.82 2kpqA1 LYS 12 HG3 0.09 -0.02 0.13 -0.04 1.46 1.62 2kpqA1 LYS 12 HD2 0.04 -0.11 0.07 -0.04 1.69 1.65 2kpqA1 LYS 12 HD3 0.04 0.16 0.07 -0.04 1.68 1.91 2kpqA1 LYS 12 HE2 0.06 0.05 0.02 -0.04 2.99 3.07 2kpqA1 LYS 12 HE3 0.06 -0.12 0.02 -0.04 2.99 2.91 2kpqA1 TRP 13 H 0.24 0.54 0.43 -0.55 7.97 8.64 2kpqA1 TRP 13 HA -0.01 0.11 0.51 -0.75 4.62 4.47 2kpqA1 TRP 13 HB2 -0.01 -0.13 -0.31 -0.04 3.23 2.74 2kpqA1 TRP 13 HB3 -0.00 -0.04 -0.16 -0.04 3.23 2.99 2kpqA1 TRP 13 HD1 -0.02 -0.08 0.11 -0.04 7.22 7.19 2kpqA1 TRP 13 HE1 -0.03 0.42 0.13 -0.04 10.20 10.68 2kpqA1 TRP 13 HE3 -0.11 -0.01 -0.34 -0.04 7.59 7.09 2kpqA1 TRP 13 HZ2 -0.12 -0.00 -0.36 -0.04 7.44 6.91 2kpqA1 TRP 13 HZ3 -0.70 0.02 -0.08 -0.04 7.13 6.33 2kpqA1 TRP 13 HH2 -1.26 0.06 -0.10 -0.04 7.19 5.85 2kpqA1 GLU 14 H 0.32 0.06 0.07 -0.55 8.60 8.50 2kpqA1 GLU 14 HA 0.09 0.14 0.48 -0.75 4.29 4.25 2kpqA1 GLU 14 HB2 -0.12 -0.00 -0.04 -0.04 2.09 1.89 2kpqA1 GLU 14 HB3 -0.01 0.08 0.05 -0.04 1.99 2.08 2kpqA1 GLU 14 HG2 0.19 -0.12 0.04 -0.04 2.34 2.40 2kpqA1 GLU 14 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 2kpqA1 LYS 15 H -0.03 -0.09 -0.31 -0.55 8.42 7.43 2kpqA1 LYS 15 HA 0.04 0.07 0.34 -0.75 4.32 4.02 2kpqA1 LYS 15 HB2 0.03 0.06 -0.09 -0.04 1.87 1.84 2kpqA1 LYS 15 HB3 -0.01 0.12 0.42 -0.04 1.79 2.28 2kpqA1 LYS 15 HG2 -0.01 -0.04 -0.21 -0.04 1.46 1.16 2kpqA1 LYS 15 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 2kpqA1 LYS 15 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2kpqA1 LYS 15 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2kpqA1 LYS 15 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2kpqA1 LYS 15 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2kpqA1 PRO 16 HA -0.08 0.12 0.30 -0.51 4.44 4.27 2kpqA1 PRO 16 HB2 -0.08 0.01 0.18 -0.04 2.28 2.35 2kpqA1 PRO 16 HB3 -0.06 0.05 0.06 -0.04 2.02 2.04 2kpqA1 PRO 16 HG2 -0.10 -0.04 -0.05 -0.04 2.03 1.79 2kpqA1 PRO 16 HG3 -0.05 0.07 0.00 -0.04 2.03 2.00 2kpqA1 PRO 16 HD2 -0.08 -0.13 -0.70 -0.04 3.68 2.72 2kpqA1 PRO 16 HD3 -0.04 0.25 -0.03 -0.04 3.65 3.79 2kpqA1 VAL 17 H -0.17 0.85 -0.09 -0.55 8.24 8.29 2kpqA1 VAL 17 HA -0.26 0.16 0.89 -0.75 4.13 4.16 2kpqA1 VAL 17 HB -0.48 0.00 0.10 -0.04 2.12 1.70 2kpqA1 VAL 17 HG13 -0.76 0.01 -0.16 -0.04 0.97 0.02 2kpqA1 VAL 17 HG23 -1.28 -0.03 -0.26 -0.04 0.95 -0.66 2kpqA1 THR 18 H -0.08 0.21 0.04 -0.55 8.28 7.90 2kpqA1 THR 18 HA -0.06 0.23 0.61 -0.75 4.39 4.41 2kpqA1 THR 18 HB -0.03 -0.01 -0.00 -0.04 4.32 4.24 2kpqA1 THR 18 HG23 -0.05 0.01 -0.36 -0.04 1.22 0.78 2kpqA1 ILE 19 H -0.01 0.77 0.22 -0.55 8.25 8.69 2kpqA1 ILE 19 HA 0.16 0.15 0.92 -0.75 4.18 4.65 2kpqA1 ILE 19 HB 0.17 0.04 0.21 -0.04 1.89 2.27 2kpqA1 ILE 19 HG12 0.45 -0.04 -0.17 -0.04 1.49 1.68 2kpqA1 ILE 19 HG13 0.70 -0.02 -0.04 -0.04 1.21 1.81 2kpqA1 ILE 19 HG23 0.25 0.01 -0.21 -0.04 0.93 0.93 2kpqA1 ILE 19 HD13 0.60 0.02 -0.05 -0.04 0.88 1.41 2kpqA1 SER 20 H 0.06 0.26 0.02 -0.55 8.46 8.26 2kpqA1 SER 20 HA -0.00 0.01 0.53 -0.75 4.49 4.27 2kpqA1 SER 20 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 2kpqA1 SER 20 HB3 0.01 0.17 0.00 -0.04 3.93 4.08 2kpqA1 LEU 21 H -0.01 0.27 -0.11 -0.55 8.37 7.98 2kpqA1 LEU 21 HA -0.01 0.13 0.69 -0.75 4.35 4.40 2kpqA1 LEU 21 HB2 0.01 -0.20 0.17 -0.04 1.64 1.57 2kpqA1 LEU 21 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.58 2kpqA1 LEU 21 HG 0.01 0.15 0.04 -0.04 1.64 1.80 2kpqA1 LEU 21 HD13 0.05 -0.01 0.06 -0.04 0.93 0.99 2kpqA1 LEU 21 HD23 0.23 0.02 -0.06 -0.04 0.89 1.04 2kpqA1 GLN 22 H -0.03 0.20 0.13 -0.55 8.47 8.22 2kpqA1 GLN 22 HA -0.01 0.13 0.32 -0.75 4.36 4.04 2kpqA1 GLN 22 HB2 -0.03 -0.07 0.13 -0.04 2.15 2.14 2kpqA1 GLN 22 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 2kpqA1 GLN 22 HG2 -0.02 0.04 0.02 -0.04 2.40 2.40 2kpqA1 GLN 22 HG3 -0.05 0.02 0.10 -0.04 2.39 2.41 2kpqA1 GLN 22 HE21 -0.01 0.05 0.03 -0.04 6.97 6.99 2kpqA1 GLN 22 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 2kpqA1 ASN 23 H -0.01 0.05 -0.10 -0.55 8.53 7.92 2kpqA1 ASN 23 HA -0.00 0.22 0.63 -0.75 4.76 4.85 2kpqA1 ASN 23 HB2 0.00 -0.02 0.05 -0.04 2.88 2.86 2kpqA1 ASN 23 HB3 0.00 0.02 0.17 -0.04 2.79 2.94 2kpqA1 ASN 23 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 2kpqA1 ASN 23 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2kpqA1 GLY 24 H 0.00 0.19 -1.00 -0.55 8.43 7.07 2kpqA1 GLY 24 HA2 0.00 0.19 0.78 -0.51 4.01 4.48 2kpqA1 GLY 24 HA3 0.01 -0.10 0.29 -0.51 4.01 3.71 2kpqA1 ALA 25 H -0.01 0.18 0.20 -0.55 8.40 8.22 2kpqA1 ALA 25 HA -0.02 0.21 0.67 -0.75 4.34 4.45 2kpqA1 ALA 25 HB3 -0.03 0.03 -0.09 -0.04 1.41 1.27 2kpqA1 PRO 26 HA -0.04 0.13 0.43 -0.51 4.44 4.45 2kpqA1 PRO 26 HB2 -0.05 0.00 0.13 -0.04 2.28 2.32 2kpqA1 PRO 26 HB3 -0.04 0.01 -0.04 -0.04 2.02 1.91 2kpqA1 PRO 26 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 2kpqA1 PRO 26 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2kpqA1 PRO 26 HD2 -0.03 0.11 0.20 -0.04 3.68 3.92 2kpqA1 PRO 26 HD3 -0.02 0.19 0.17 -0.04 3.65 3.95 2kpqA1 ARG 27 H -0.11 0.79 0.47 -0.55 8.46 9.06 2kpqA1 ARG 27 HA -0.23 0.11 0.79 -0.75 4.34 4.25 2kpqA1 ARG 27 HB2 -0.24 0.06 0.10 -0.04 1.90 1.78 2kpqA1 ARG 27 HB3 -0.39 -0.02 0.26 -0.04 1.80 1.62 2kpqA1 ARG 27 HG2 -1.42 -0.08 -0.15 -0.04 1.67 -0.03 2kpqA1 ARG 27 HG3 -0.56 0.05 -0.09 -0.04 1.67 1.03 2kpqA1 ARG 27 HD2 -0.30 0.01 0.00 -0.04 3.22 2.89 2kpqA1 ARG 27 HD3 -0.33 -0.04 -0.04 -0.04 3.22 2.77 2kpqA1 ILE 28 H -0.23 0.22 0.16 -0.55 8.25 7.85 2kpqA1 ILE 28 HA -0.16 0.36 0.89 -0.75 4.18 4.51 2kpqA1 ILE 28 HB -0.11 -0.03 0.12 -0.04 1.89 1.82 2kpqA1 ILE 28 HG12 -0.09 -0.05 -0.26 -0.04 1.49 1.05 2kpqA1 ILE 28 HG13 -0.11 0.06 -0.14 -0.04 1.21 0.98 2kpqA1 ILE 28 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 2kpqA1 ILE 28 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.70 2kpqA1 PHE 29 H 0.04 0.55 0.35 -0.55 8.34 8.73 2kpqA1 PHE 29 HA 0.01 0.10 0.73 -0.75 4.62 4.71 2kpqA1 PHE 29 HB2 0.10 0.01 0.06 -0.04 3.15 3.28 2kpqA1 PHE 29 HB3 0.17 -0.12 0.09 -0.04 3.06 3.17 2kpqA1 PHE 29 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.17 2kpqA1 PHE 29 HE2 -0.16 0.02 -0.07 -0.04 7.38 7.13 2kpqA1 PHE 29 HZ -1.49 0.04 -0.05 -0.04 7.32 5.78 2kpqA1 ASN 30 H 0.24 0.05 0.24 -0.55 8.53 8.51 2kpqA1 ASN 30 HA 0.13 0.25 0.91 -0.75 4.76 5.30 2kpqA1 ASN 30 HB2 0.11 -0.05 0.10 -0.04 2.88 2.99 2kpqA1 ASN 30 HB3 0.09 0.04 0.07 -0.04 2.79 2.95 2kpqA1 ASN 30 HD21 0.05 -0.08 0.05 -0.04 7.03 7.00 2kpqA1 ASN 30 HD22 0.00 0.08 -0.04 -0.04 7.74 7.74 2kpqA1 GLY 31 H 0.27 0.05 0.22 -0.55 8.43 8.42 2kpqA1 GLY 31 HA2 0.16 -0.00 1.13 -0.51 4.01 4.79 2kpqA1 GLY 31 HA3 0.13 0.07 0.36 -0.51 4.01 4.05 2kpqA1 VAL 32 H -0.14 0.68 0.25 -0.55 8.24 8.48 2kpqA1 VAL 32 HA -0.74 0.08 0.44 -0.75 4.13 3.15 2kpqA1 VAL 32 HB -0.34 0.10 0.04 -0.04 2.12 1.87 2kpqA1 VAL 32 HG13 -0.58 0.01 0.01 -0.04 0.97 0.36 2kpqA1 VAL 32 HG23 -1.17 0.02 -0.15 -0.04 0.95 -0.39 2kpqA1 TYR 33 H 0.05 0.19 -0.11 -0.55 8.29 7.87 2kpqA1 TYR 33 HA -0.01 0.15 0.40 -0.75 4.56 4.34 2kpqA1 TYR 33 HB2 -0.04 -0.07 0.11 -0.04 3.06 3.02 2kpqA1 TYR 33 HB3 0.01 -0.02 0.07 -0.04 2.98 2.99 2kpqA1 TYR 33 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.04 2kpqA1 TYR 33 HE2 0.05 0.02 0.00 -0.04 6.85 6.89 2kpqA1 GLU 34 H 0.14 0.07 -0.37 -0.55 8.60 7.89 2kpqA1 GLU 34 HA 0.09 0.13 0.43 -0.75 4.29 4.19 2kpqA1 GLU 34 HB2 0.30 0.08 0.16 -0.04 2.09 2.59 2kpqA1 GLU 34 HB3 0.36 0.08 0.04 -0.04 1.99 2.43 2kpqA1 GLU 34 HG2 0.20 0.10 0.03 -0.04 2.34 2.62 2kpqA1 GLU 34 HG3 0.21 -0.12 0.07 -0.04 2.34 2.46 2kpqA1 ALA 35 H -0.12 0.23 -0.19 -0.55 8.40 7.78 2kpqA1 ALA 35 HA -0.48 0.07 0.35 -0.75 4.34 3.52 2kpqA1 ALA 35 HB3 -0.40 0.04 0.07 -0.04 1.41 1.07 2kpqA1 PHE 36 H -0.01 0.59 -0.13 -0.55 8.34 8.24 2kpqA1 PHE 36 HA -0.09 0.04 0.36 -0.75 4.62 4.17 2kpqA1 PHE 36 HB2 -0.16 -0.01 0.06 -0.04 3.15 3.00 2kpqA1 PHE 36 HB3 -0.23 0.06 0.10 -0.04 3.06 2.95 2kpqA1 PHE 36 HD2 -0.17 -0.01 -0.03 -0.04 7.28 7.03 2kpqA1 PHE 36 HE2 -0.08 -0.00 -0.03 -0.04 7.38 7.23 2kpqA1 PHE 36 HZ -0.06 -0.00 -0.04 -0.04 7.32 7.18 2kpqA1 ASP 37 H -0.08 0.41 -0.28 -0.55 8.40 7.90 2kpqA1 ASP 37 HA -0.17 0.06 0.46 -0.75 4.63 4.23 2kpqA1 ASP 37 HB2 -0.27 0.02 0.12 -0.04 2.71 2.54 2kpqA1 ASP 37 HB3 -0.08 0.08 0.18 -0.04 2.70 2.84 2kpqA1 PHE 38 H 0.15 0.61 -0.11 -0.55 8.34 8.44 2kpqA1 PHE 38 HA 0.10 -0.03 0.39 -0.75 4.62 4.32 2kpqA1 PHE 38 HB2 0.26 -0.01 0.08 -0.04 3.15 3.43 2kpqA1 PHE 38 HB3 0.04 0.08 0.18 -0.04 3.06 3.32 2kpqA1 PHE 38 HD2 0.32 -0.01 -0.05 -0.04 7.28 7.51 2kpqA1 PHE 38 HE2 0.51 -0.00 -0.04 -0.04 7.38 7.81 2kpqA1 PHE 38 HZ 0.18 -0.01 -0.01 -0.04 7.32 7.44 2kpqA1 LEU 39 H 0.04 0.54 -0.32 -0.55 8.37 8.08 2kpqA1 LEU 39 HA -0.17 -0.01 0.26 -0.75 4.35 3.67 2kpqA1 LEU 39 HB2 -0.33 0.21 0.06 -0.04 1.64 1.55 2kpqA1 LEU 39 HB3 -0.51 -0.06 0.00 -0.04 1.64 1.03 2kpqA1 LEU 39 HG 0.10 0.30 0.00 -0.04 1.64 2.00 2kpqA1 LEU 39 HD13 -0.08 -0.05 -0.18 -0.04 0.93 0.57 2kpqA1 LEU 39 HD23 -0.92 -0.02 -0.04 -0.04 0.89 -0.13 2kpqA1 GLN 40 H -0.11 0.31 -0.63 -0.55 8.47 7.49 2kpqA1 GLN 40 HA -0.08 0.12 0.71 -0.75 4.36 4.36 2kpqA1 GLN 40 HB2 -0.10 0.09 0.08 -0.04 2.15 2.18 2kpqA1 GLN 40 HB3 -0.14 -0.05 0.06 -0.04 2.02 1.85 2kpqA1 GLN 40 HG2 -0.29 -0.04 -0.08 -0.04 2.40 1.95 2kpqA1 GLN 40 HG3 -0.50 0.21 0.01 -0.04 2.39 2.06 2kpqA1 GLN 40 HE21 -0.19 -0.04 -0.03 -0.04 6.97 6.66 2kpqA1 GLN 40 HE22 -0.39 -0.03 -0.04 -0.04 7.69 7.19 2kpqA1 HIS 41 H 0.11 0.24 -0.11 -0.55 8.41 8.11 2kpqA1 HIS 41 HA -0.02 0.06 0.47 -0.75 4.63 4.39 2kpqA1 HIS 41 HB2 0.04 -0.00 0.20 -0.04 3.26 3.46 2kpqA1 HIS 41 HB3 0.05 -0.01 0.03 -0.04 3.20 3.22 2kpqA1 HIS 41 HD2 0.05 -0.01 -0.02 -0.04 6.97 6.95 2kpqA1 HIS 41 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 2kpqA1 GLU 42 H -0.01 0.26 -0.01 -0.55 8.60 8.29 2kpqA1 GLU 42 HA 0.01 0.25 0.83 -0.75 4.29 4.63 2kpqA1 GLU 42 HB2 0.12 -0.05 0.10 -0.04 2.09 2.21 2kpqA1 GLU 42 HB3 0.05 -0.02 0.07 -0.04 1.99 2.05 2kpqA1 GLU 42 HG2 0.05 0.09 -0.09 -0.04 2.34 2.35 2kpqA1 GLU 42 HG3 0.12 -0.07 -0.46 -0.04 2.34 1.89 2kpqA1 TRP 43 H 0.07 0.25 -0.26 -0.55 7.97 7.48 2kpqA1 TRP 43 HA -0.27 0.14 0.81 -0.75 4.62 4.55 2kpqA1 TRP 43 HB2 -0.24 0.01 -0.00 -0.04 3.23 2.95 2kpqA1 TRP 43 HB3 -0.06 0.04 0.02 -0.04 3.23 3.19 2kpqA1 TRP 43 HD1 -0.09 -0.14 -0.62 -0.04 7.22 6.34 2kpqA1 TRP 43 HE1 0.02 0.35 0.07 -0.04 10.20 10.59 2kpqA1 TRP 43 HE3 -0.08 0.01 -0.11 -0.04 7.59 7.38 2kpqA1 TRP 43 HZ2 -0.05 -0.01 -0.12 -0.04 7.44 7.22 2kpqA1 TRP 43 HZ3 0.56 -0.05 -0.06 -0.04 7.13 7.54 2kpqA1 TRP 43 HH2 -0.04 -0.04 -0.04 -0.04 7.19 7.02 2kpqA1 PRO 44 HA -0.12 0.04 0.20 -0.51 4.44 4.05 2kpqA1 PRO 44 HB2 -0.24 0.08 0.09 -0.04 2.28 2.17 2kpqA1 PRO 44 HB3 -0.16 -0.03 0.10 -0.04 2.02 1.88 2kpqA1 PRO 44 HG2 -0.82 0.02 0.10 -0.04 2.03 1.29 2kpqA1 PRO 44 HG3 -0.35 -0.00 0.11 -0.04 2.03 1.74 2kpqA1 PRO 44 HD2 -1.00 0.08 0.19 -0.04 3.68 2.90 2kpqA1 PRO 44 HD3 -0.23 0.21 0.16 -0.04 3.65 3.75 2kpqA1 ALA 45 H -0.42 0.15 -0.02 -0.55 8.40 7.56 2kpqA1 ALA 45 HA -0.03 0.14 0.96 -0.75 4.34 4.65 2kpqA1 ALA 45 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 2kpqA1 ARG 46 H 0.02 0.19 0.04 -0.55 8.46 8.17 2kpqA1 ARG 46 HA 0.15 0.09 0.25 -0.75 4.34 4.07 2kpqA1 ARG 46 HB2 -0.15 -0.15 0.16 -0.04 1.90 1.71 2kpqA1 ARG 46 HB3 -0.64 -0.01 -0.02 -0.04 1.80 1.09 2kpqA1 ARG 46 HG2 -0.11 0.10 -0.02 -0.04 1.67 1.60 2kpqA1 ARG 46 HG3 -0.03 0.08 0.07 -0.04 1.67 1.74 2kpqA1 ARG 46 HD2 -0.10 -0.06 0.03 -0.04 3.22 3.05 2kpqA1 ARG 46 HD3 -0.19 -0.02 0.00 -0.04 3.22 2.97 2kpqA1 GLY 47 H -0.08 0.16 0.00 -0.55 8.43 7.97 2kpqA1 GLY 47 HA2 -0.01 0.08 0.19 -0.51 4.01 3.75 2kpqA1 GLY 47 HA3 0.02 0.16 0.82 -0.51 4.01 4.50 2kpqA1 ASP 48 H 0.02 0.14 0.11 -0.55 8.40 8.12 2kpqA1 ASP 48 HA -0.01 0.22 0.59 -0.75 4.63 4.67 2kpqA1 ASP 48 HB2 -0.00 0.23 -0.33 -0.04 2.71 2.56 2kpqA1 ASP 48 HB3 0.00 -0.08 0.08 -0.04 2.70 2.66 2kpqA1 ARG 49 H 0.00 0.25 0.16 -0.55 8.46 8.32 2kpqA1 ARG 49 HA -0.00 0.11 0.40 -0.75 4.34 4.10 2kpqA1 ARG 49 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 2kpqA1 ARG 49 HB3 -0.01 0.05 0.04 -0.04 1.80 1.84 2kpqA1 ARG 49 HG2 -0.00 0.04 0.06 -0.04 1.67 1.73 2kpqA1 ARG 49 HG3 -0.00 -0.02 0.12 -0.04 1.67 1.72 2kpqA1 ARG 49 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 2kpqA1 ARG 49 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 2kpqA1 ALA 50 H -0.00 0.11 -0.18 -0.55 8.40 7.78 2kpqA1 ALA 50 HA -0.03 0.08 0.42 -0.75 4.34 4.06 2kpqA1 ALA 50 HB3 -0.01 0.04 0.08 -0.04 1.41 1.49 2kpqA1 HIS 51 H 0.04 0.07 -0.27 -0.55 8.41 7.70 2kpqA1 HIS 51 HA -0.32 0.10 0.52 -0.75 4.63 4.19 2kpqA1 HIS 51 HB2 -0.12 0.32 0.02 -0.04 3.26 3.44 2kpqA1 HIS 51 HB3 -0.12 0.14 0.05 -0.04 3.20 3.23 2kpqA1 HIS 51 HD2 -0.15 -0.04 -0.21 -0.04 6.97 6.53 2kpqA1 HIS 51 HE1 -0.53 0.15 0.03 -0.04 7.75 7.36 2kpqA1 GLU 52 H -0.00 0.30 -0.13 -0.55 8.60 8.22 2kpqA1 GLU 52 HA -0.12 0.07 0.43 -0.75 4.29 3.92 2kpqA1 GLU 52 HB2 -0.02 0.08 0.17 -0.04 2.09 2.28 2kpqA1 GLU 52 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.94 2kpqA1 GLU 52 HG2 0.02 0.03 -0.01 -0.04 2.34 2.33 2kpqA1 GLU 52 HG3 0.03 0.08 -0.02 -0.04 2.34 2.38 2kpqA1 GLN 53 H -0.07 0.66 -0.12 -0.55 8.47 8.39 2kpqA1 GLN 53 HA -0.05 -0.00 0.42 -0.75 4.36 3.98 2kpqA1 GLN 53 HB2 -0.06 0.16 0.16 -0.04 2.15 2.37 2kpqA1 GLN 53 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.91 2kpqA1 GLN 53 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.31 2kpqA1 GLN 53 HG3 -0.03 0.22 0.00 -0.04 2.39 2.54 2kpqA1 GLN 53 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 2kpqA1 GLN 53 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 2kpqA1 ALA 54 H -0.20 0.44 -0.34 -0.55 8.40 7.75 2kpqA1 ALA 54 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 2kpqA1 ALA 54 HB3 -0.52 0.07 0.13 -0.04 1.41 1.04 2kpqA1 LEU 55 H -0.26 0.46 -0.11 -0.55 8.37 7.91 2kpqA1 LEU 55 HA 0.17 0.02 0.43 -0.75 4.35 4.21 2kpqA1 LEU 55 HB2 -0.11 0.09 0.16 -0.04 1.64 1.74 2kpqA1 LEU 55 HB3 0.17 -0.03 -0.02 -0.04 1.64 1.72 2kpqA1 LEU 55 HG -0.39 0.00 0.01 -0.04 1.64 1.23 2kpqA1 LEU 55 HD13 -0.66 -0.00 -0.02 -0.04 0.93 0.20 2kpqA1 LEU 55 HD23 -0.24 0.00 -0.06 -0.04 0.89 0.55 2kpqA1 ARG 56 H -0.04 0.66 -0.19 -0.55 8.46 8.34 2kpqA1 ARG 56 HA -0.01 0.02 0.36 -0.75 4.34 3.95 2kpqA1 ARG 56 HB2 -0.03 0.12 0.08 -0.04 1.90 2.04 2kpqA1 ARG 56 HB3 -0.03 0.08 0.19 -0.04 1.80 1.99 2kpqA1 ARG 56 HG2 -0.03 -0.04 -0.14 -0.04 1.67 1.42 2kpqA1 ARG 56 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 2kpqA1 ARG 56 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2kpqA1 ARG 56 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2kpqA1 LEU 57 H -0.03 0.74 -0.09 -0.55 8.37 8.45 2kpqA1 LEU 57 HA -0.05 0.02 0.38 -0.75 4.35 3.95 2kpqA1 LEU 57 HB2 0.00 0.13 0.11 -0.04 1.64 1.84 2kpqA1 LEU 57 HB3 -0.01 -0.10 0.02 -0.04 1.64 1.50 2kpqA1 LEU 57 HG -0.02 0.21 0.09 -0.04 1.64 1.89 2kpqA1 LEU 57 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2kpqA1 LEU 57 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2kpqA1 CYS 58 H -0.03 0.53 -0.25 -0.55 8.50 8.20 2kpqA1 CYS 58 HA -0.21 -0.04 0.48 -0.75 4.58 4.07 2kpqA1 CYS 58 HB2 0.14 0.17 0.14 -0.04 2.97 3.39 2kpqA1 CYS 58 HB3 -0.10 -0.07 0.03 -0.04 2.97 2.78 2kpqA1 ARG 59 H -0.19 0.56 -0.27 -0.55 8.46 8.01 2kpqA1 ARG 59 HA -0.47 0.02 0.46 -0.75 4.34 3.60 2kpqA1 ARG 59 HB2 -0.26 0.05 0.11 -0.04 1.90 1.76 2kpqA1 ARG 59 HB3 -0.13 0.22 0.19 -0.04 1.80 2.05 2kpqA1 ARG 59 HG2 -0.13 -0.03 -0.17 -0.04 1.67 1.30 2kpqA1 ARG 59 HG3 -0.20 -0.03 0.03 -0.04 1.67 1.43 2kpqA1 ARG 59 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.07 2kpqA1 ARG 59 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2kpqA1 ALA 60 H -0.12 0.48 -0.14 -0.55 8.40 8.07 2kpqA1 ALA 60 HA -0.08 0.08 0.45 -0.75 4.34 4.03 2kpqA1 ALA 60 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 2kpqA1 SER 61 H -0.15 0.51 -0.32 -0.55 8.46 7.97 2kpqA1 SER 61 HA -0.11 -0.09 0.51 -0.75 4.49 4.06 2kpqA1 SER 61 HB2 -0.24 0.19 0.13 -0.04 3.95 3.99 2kpqA1 SER 61 HB3 -0.22 -0.06 0.03 -0.04 3.93 3.64 2kpqA1 LEU 62 H -0.17 0.38 -0.44 -0.55 8.37 7.59 2kpqA1 LEU 62 HA -0.10 -0.04 0.35 -0.75 4.35 3.80 2kpqA1 LEU 62 HB2 -0.14 0.29 0.11 -0.04 1.64 1.86 2kpqA1 LEU 62 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.52 2kpqA1 LEU 62 HG -0.25 0.30 0.12 -0.04 1.64 1.77 2kpqA1 LEU 62 HD13 -0.28 -0.01 0.02 -0.04 0.93 0.62 2kpqA1 LEU 62 HD23 -0.02 -0.05 -0.01 -0.04 0.89 0.77 2kpqA1 MET 63 H -0.09 0.23 -0.52 -0.55 8.47 7.54 2kpqA1 MET 63 HA -0.05 0.12 0.59 -0.75 4.52 4.41 2kpqA1 MET 63 HB2 -0.06 0.12 0.12 -0.04 2.15 2.29 2kpqA1 MET 63 HB3 -0.04 -0.02 0.05 -0.04 2.03 1.97 2kpqA1 MET 63 HG2 -0.05 -0.00 0.00 -0.04 2.63 2.54 2kpqA1 MET 63 HG3 -0.07 0.07 0.01 -0.04 2.56 2.53 2kpqA1 MET 63 HE3 -0.04 -0.00 -0.03 -0.04 2.10 1.98 2kpqA1 GLY 64 H -0.07 0.21 -0.39 -0.55 8.43 7.64 2kpqA1 GLY 64 HA2 -0.05 0.06 0.35 -0.51 4.01 3.86 2kpqA1 GLY 64 HA3 -0.04 0.15 0.69 -0.51 4.01 4.30 2kpqA1 ASP 65 H -0.05 0.31 0.06 -0.55 8.40 8.17 2kpqA1 ASP 65 HA -0.02 0.23 0.83 -0.75 4.63 4.91 2kpqA1 ASP 65 HB2 -0.04 0.06 0.02 -0.04 2.71 2.71 2kpqA1 ASP 65 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.69 2kpqA1 VAL 66 H -0.04 0.16 -0.07 -0.55 8.24 7.74 2kpqA1 VAL 66 HA -0.01 0.14 0.81 -0.75 4.13 4.32 2kpqA1 VAL 66 HB -0.07 -0.03 -0.00 -0.04 2.12 1.97 2kpqA1 VAL 66 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.89 2kpqA1 VAL 66 HG23 -0.04 0.02 -0.27 -0.04 0.95 0.62 2kpqA1 ALA 67 H 0.02 0.11 0.10 -0.55 8.40 8.08 2kpqA1 ALA 67 HA 0.02 0.30 0.75 -0.75 4.34 4.67 2kpqA1 ALA 67 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 2kpqA1 GLY 68 H 0.11 0.25 0.15 -0.55 8.43 8.39 2kpqA1 GLY 68 HA2 0.41 0.11 0.26 -0.51 4.01 4.28 2kpqA1 GLY 68 HA3 0.30 0.10 0.37 -0.51 4.01 4.27 2kpqA1 GLU 69 H 0.12 0.16 0.01 -0.55 8.60 8.35 2kpqA1 GLU 69 HA 0.09 0.10 0.35 -0.75 4.29 4.07 2kpqA1 GLU 69 HB2 0.06 0.01 0.04 -0.04 2.09 2.16 2kpqA1 GLU 69 HB3 0.04 0.08 0.05 -0.04 1.99 2.12 2kpqA1 GLU 69 HG2 0.05 -0.09 0.07 -0.04 2.34 2.33 2kpqA1 GLU 69 HG3 0.02 0.09 0.03 -0.04 2.34 2.44 2kpqA1 ILE 70 H 0.11 0.01 -0.50 -0.55 8.25 7.33 2kpqA1 ILE 70 HA 0.08 0.11 0.42 -0.75 4.18 4.04 2kpqA1 ILE 70 HB 0.06 0.05 0.12 -0.04 1.89 2.08 2kpqA1 ILE 70 HG12 0.04 0.08 0.01 -0.04 1.49 1.58 2kpqA1 ILE 70 HG13 0.06 -0.12 -0.01 -0.04 1.21 1.09 2kpqA1 ILE 70 HG23 0.04 0.03 -0.08 -0.04 0.93 0.88 2kpqA1 ILE 70 HD13 0.03 -0.02 0.04 -0.04 0.88 0.89 2kpqA1 ALA 71 H 0.15 0.57 -0.06 -0.55 8.40 8.51 2kpqA1 ALA 71 HA 0.13 0.05 0.39 -0.75 4.34 4.16 2kpqA1 ALA 71 HB3 0.03 0.03 -0.01 -0.04 1.41 1.41 2kpqA1 ARG 72 H 0.41 0.47 -0.27 -0.55 8.46 8.53 2kpqA1 ARG 72 HA 0.39 0.01 0.33 -0.75 4.34 4.32 2kpqA1 ARG 72 HB2 -0.00 0.03 0.04 -0.04 1.90 1.93 2kpqA1 ARG 72 HB3 0.09 0.04 0.18 -0.04 1.80 2.07 2kpqA1 ARG 72 HG2 -0.03 0.03 -0.23 -0.04 1.67 1.40 2kpqA1 ARG 72 HG3 -0.32 -0.03 -0.03 -0.04 1.67 1.24 2kpqA1 ARG 72 HD2 -0.28 -0.08 -0.12 -0.04 3.22 2.70 2kpqA1 ARG 72 HD3 -0.07 -0.01 -0.04 -0.04 3.22 3.06 2kpqA1 THR 73 H 0.14 0.65 -0.14 -0.55 8.28 8.39 2kpqA1 THR 73 HA 0.09 0.03 0.39 -0.75 4.39 4.15 2kpqA1 THR 73 HB 0.08 0.08 0.15 -0.04 4.32 4.60 2kpqA1 THR 73 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.20 2kpqA1 ALA 74 H 0.15 0.44 -0.23 -0.55 8.40 8.21 2kpqA1 ALA 74 HA 0.08 0.04 0.44 -0.75 4.34 4.14 2kpqA1 ALA 74 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 2kpqA1 PHE 75 H 0.33 0.58 -0.21 -0.55 8.34 8.49 2kpqA1 PHE 75 HA 0.07 0.01 0.48 -0.75 4.62 4.42 2kpqA1 PHE 75 HB2 0.32 0.16 0.10 -0.04 3.15 3.68 2kpqA1 PHE 75 HB3 0.23 0.10 0.08 -0.04 3.06 3.43 2kpqA1 PHE 75 HD2 0.16 0.02 -0.11 -0.04 7.28 7.31 2kpqA1 PHE 75 HE2 0.20 0.02 -0.11 -0.04 7.38 7.45 2kpqA1 PHE 75 HZ 0.19 0.05 -0.06 -0.04 7.32 7.46 2kpqA1 VAL 76 H 0.25 0.51 -0.23 -0.55 8.24 8.22 2kpqA1 VAL 76 HA 0.21 0.02 0.48 -0.75 4.13 4.09 2kpqA1 VAL 76 HB 0.11 0.21 0.17 -0.04 2.12 2.57 2kpqA1 VAL 76 HG13 0.09 -0.02 -0.04 -0.04 0.97 0.96 2kpqA1 VAL 76 HG23 0.13 0.09 0.05 -0.04 0.95 1.18 2kpqA1 ALA 77 H 0.10 0.37 -0.25 -0.55 8.40 8.07 2kpqA1 ALA 77 HA 0.06 0.04 0.45 -0.75 4.34 4.14 2kpqA1 ALA 77 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 2kpqA1 ALA 78 H -0.01 0.47 -0.23 -0.55 8.40 8.09 2kpqA1 ALA 78 HA -0.02 -0.03 0.50 -0.75 4.34 4.03 2kpqA1 ALA 78 HB3 -0.28 0.05 0.10 -0.04 1.41 1.23 2kpqA1 SER 79 H 0.06 0.59 -0.12 -0.55 8.46 8.45 2kpqA1 SER 79 HA 0.52 0.06 0.42 -0.75 4.49 4.74 2kpqA1 SER 79 HB2 0.39 0.07 0.08 -0.04 3.95 4.44 2kpqA1 SER 79 HB3 0.21 0.08 0.08 -0.04 3.93 4.25 2kpqA1 ARG 80 H 0.10 0.37 -0.54 -0.55 8.46 7.84 2kpqA1 ARG 80 HA 0.11 -0.01 0.44 -0.75 4.34 4.13 2kpqA1 ARG 80 HB2 0.08 0.02 0.11 -0.04 1.90 2.08 2kpqA1 ARG 80 HB3 0.07 0.31 0.21 -0.04 1.80 2.35 2kpqA1 ARG 80 HG2 0.08 0.01 -0.23 -0.04 1.67 1.49 2kpqA1 ARG 80 HG3 0.10 -0.03 0.03 -0.04 1.67 1.72 2kpqA1 ARG 80 HD2 0.06 -0.02 0.00 -0.04 3.22 3.22 2kpqA1 ARG 80 HD3 0.05 0.01 0.04 -0.04 3.22 3.28 2kpqA1 GLN 81 H 0.05 0.34 -0.22 -0.55 8.47 8.09 2kpqA1 GLN 81 HA -0.07 0.04 0.44 -0.75 4.36 4.02 2kpqA1 GLN 81 HB2 0.01 -0.05 0.15 -0.04 2.15 2.21 2kpqA1 GLN 81 HB3 0.04 0.22 0.18 -0.04 2.02 2.42 2kpqA1 GLN 81 HG2 -0.02 0.11 -0.18 -0.04 2.40 2.27 2kpqA1 GLN 81 HG3 -0.04 0.01 0.05 -0.04 2.39 2.37 2kpqA1 GLN 81 HE21 0.00 0.13 0.02 -0.04 6.97 7.08 2kpqA1 GLN 81 HE22 0.00 -0.26 0.02 -0.04 7.69 7.42 2kpqA1 ALA 82 H 0.10 0.28 -0.27 -0.55 8.40 7.96 2kpqA1 ALA 82 HA -0.07 0.07 0.41 -0.75 4.34 3.99 2kpqA1 ALA 82 HB3 0.16 -0.02 0.15 -0.04 1.41 1.67 2kpqA1 HIS 83 H -0.05 0.19 -0.76 -0.55 8.41 7.24 2kpqA1 HIS 83 HA 0.03 0.02 0.33 -0.75 4.63 4.26 2kpqA1 HIS 83 HB2 -0.01 0.17 0.16 -0.04 3.26 3.55 2kpqA1 HIS 83 HB3 0.00 -0.09 0.22 -0.04 3.20 3.29 2kpqA1 HIS 83 HD2 0.03 0.11 0.10 -0.04 6.97 7.16 2kpqA1 HIS 83 HE1 0.01 -0.08 -0.00 -0.04 7.75 7.63 2kpqA1 CYS 84 H 0.04 0.52 -0.18 -0.55 8.50 8.33 2kpqA1 CYS 84 HA -0.02 0.20 0.67 -0.75 4.58 4.68 2kpqA1 CYS 84 HB2 -0.25 0.03 -0.06 -0.04 2.97 2.65 2kpqA1 CYS 84 HB3 -0.18 -0.07 0.07 -0.04 2.97 2.75 2kpqA1 LEU 85 H 0.07 0.12 -0.59 -0.55 8.37 7.42 2kpqA1 LEU 85 HA 0.09 -0.04 0.24 -0.75 4.35 3.88 2kpqA1 LEU 85 HB2 0.06 0.03 -0.05 -0.04 1.64 1.63 2kpqA1 LEU 85 HB3 0.06 0.06 -0.08 -0.04 1.64 1.63 2kpqA1 LEU 85 HG 0.10 0.00 -0.12 -0.04 1.64 1.58 2kpqA1 LEU 85 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 2kpqA1 LEU 85 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.84 2kpqA1 MET 86 H 0.08 0.07 0.17 -0.55 8.47 8.23 2kpqA1 MET 86 HA 0.03 0.04 0.57 -0.75 4.52 4.40 2kpqA1 MET 86 HB2 0.05 0.14 0.16 -0.04 2.15 2.45 2kpqA1 MET 86 HB3 0.04 -0.07 0.15 -0.04 2.03 2.11 2kpqA1 MET 86 HG2 0.01 0.05 -0.57 -0.04 2.63 2.08 2kpqA1 MET 86 HG3 0.01 -0.03 -0.10 -0.04 2.56 2.39 2kpqA1 MET 86 HE3 -0.02 -0.01 -0.09 -0.04 2.10 1.95 2kpqA1 GLU 87 H 0.01 0.14 0.13 -0.55 8.60 8.34 2kpqA1 GLU 87 HA 0.01 0.03 0.58 -0.75 4.29 4.16 2kpqA1 GLU 87 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 2kpqA1 GLU 87 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2kpqA1 GLU 87 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2kpqA1 GLU 87 HG3 0.01 0.05 0.07 -0.04 2.34 2.43 2kpqA1 ASP 88 H 0.01 0.10 0.17 -0.55 8.40 8.13 2kpqA1 ASP 88 HA 0.00 -0.01 0.26 -0.75 4.63 4.13 2kpqA1 ASP 88 HB2 0.01 0.02 0.12 -0.04 2.71 2.81 2kpqA1 ASP 88 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2kpqA1 LYS 89 H -0.01 0.09 0.17 -0.55 8.42 8.12 2kpqA1 LYS 89 HA -0.01 0.21 0.86 -0.75 4.32 4.63 2kpqA1 LYS 89 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.79 2kpqA1 LYS 89 HB3 -0.01 0.01 0.01 -0.04 1.79 1.75 2kpqA1 LYS 89 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 2kpqA1 LYS 89 HG3 -0.01 0.17 -0.18 -0.04 1.46 1.40 2kpqA1 LYS 89 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.56 2kpqA1 LYS 89 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2kpqA1 LYS 89 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.95 2kpqA1 LYS 89 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2kpqA1 ALA 90 H -0.01 0.20 0.12 -0.55 8.40 8.16 2kpqA1 ALA 90 HA -0.01 0.16 0.93 -0.75 4.34 4.67 2kpqA1 ALA 90 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.34 2kpqA1 GLU 91 H -0.01 0.16 0.08 -0.55 8.60 8.29 2kpqA1 GLU 91 HA -0.01 0.08 0.68 -0.75 4.29 4.28 2kpqA1 GLU 91 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 2kpqA1 GLU 91 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2kpqA1 GLU 91 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.25 2kpqA1 GLU 91 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2kpqA1 ALA 92 H -0.01 0.10 0.14 -0.55 8.40 8.09 2kpqA1 ALA 92 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2kpqA1 ALA 92 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 2kpqA1 PRO 93 HA -0.00 0.15 0.34 -0.51 4.44 4.42 2kpqA1 PRO 93 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 2kpqA1 PRO 93 HB3 -0.00 0.04 -0.02 -0.04 2.02 2.00 2kpqA1 PRO 93 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.00 2kpqA1 PRO 93 HG3 -0.01 0.07 0.06 -0.04 2.03 2.12 2kpqA1 PRO 93 HD2 -0.01 0.06 0.17 -0.04 3.68 3.87 2kpqA1 PRO 93 HD3 -0.01 0.07 0.16 -0.04 3.65 3.83 2kpqA1 ASN 94 H -0.00 0.08 -0.28 -0.55 8.53 7.79 2kpqA1 ASN 94 HA -0.00 0.18 0.94 -0.75 4.76 5.13 2kpqA1 ASN 94 HB2 -0.00 -0.05 0.14 -0.04 2.88 2.93 2kpqA1 ASN 94 HB3 -0.00 0.04 0.03 -0.04 2.79 2.82 2kpqA1 ASN 94 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.96 2kpqA1 ASN 94 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 2kpqA1 THR 95 H -0.00 0.20 0.02 -0.55 8.28 7.95 2kpqA1 THR 95 HA -0.00 0.20 0.82 -0.75 4.39 4.65 2kpqA1 THR 95 HB -0.00 -0.04 0.11 -0.04 4.32 4.35 2kpqA1 THR 95 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 2kpqA1 ILE 96 H -0.00 0.23 0.12 -0.55 8.25 8.05 2kpqA1 ILE 96 HA -0.00 0.19 0.86 -0.75 4.18 4.47 2kpqA1 ILE 96 HB -0.00 0.06 -0.12 -0.04 1.89 1.79 2kpqA1 ILE 96 HG12 -0.00 -0.28 0.04 -0.04 1.49 1.21 2kpqA1 ILE 96 HG13 -0.00 0.02 0.13 -0.04 1.21 1.31 2kpqA1 ILE 96 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 2kpqA1 ILE 96 HD13 -0.00 0.04 0.02 -0.04 0.88 0.90 2kpqA1 ALA 97 H -0.00 0.14 0.12 -0.55 8.40 8.11 2kpqA1 ALA 97 HA -0.00 0.14 0.45 -0.75 4.34 4.17 2kpqA1 ALA 97 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2kpqA1 SER 98 H -0.00 0.03 -0.04 -0.55 8.46 7.90 2kpqA1 SER 98 HA -0.00 0.08 0.64 -0.75 4.49 4.45 2kpqA1 SER 98 HB2 -0.00 0.06 0.01 -0.04 3.95 3.98 2kpqA1 SER 98 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2kpqA1 GLY 99 H -0.00 0.16 0.07 -0.55 8.43 8.12 2kpqA1 GLY 99 HA2 -0.00 0.19 0.80 -0.51 4.01 4.49 2kpqA1 GLY 99 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 2kpqA1 SER 100 H -0.00 0.22 0.07 -0.55 8.46 8.21 2kpqA1 SER 100 HA -0.00 0.26 0.70 -0.75 4.49 4.70 2kpqA1 SER 100 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2kpqA1 SER 100 HB3 -0.00 0.03 0.07 -0.04 3.93 3.98