============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 30 0.900 -14.199 8.079 5.620 -99.200 -91.000 PHE 31 1.000 -13.148 1.938 1.497 -99.200 -91.000 TYR 37 0.840 -0.997 -10.924 9.500 -99.200 -91.000 TRP 45 1.040 -2.196 5.392 5.107 -99.200 -91.000 TRP6 45 1.020 -4.261 5.556 3.902 -99.200 -91.000 HIS 68 0.900 -33.441 -4.922 5.962 -99.200 -91.000 HIS 69 0.900 -36.433 -6.420 12.151 -99.200 -91.000 HIS 70 0.900 -41.809 -0.313 10.361 -99.200 -91.000 HIS 71 0.900 -35.139 -2.337 15.410 -99.200 -91.000 HIS 72 0.900 -41.660 0.212 19.635 -99.200 -91.000 HIS 73 0.900 -35.175 4.221 17.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl0A12 MET 1 HA -0.01 -0.03 0.06 -0.75 4.52 3.80 2kl0A12 MET 1 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 2kl0A12 MET 1 HB3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2kl0A12 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.62 2kl0A12 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.54 2kl0A12 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 2kl0A12 LEU 2 H -0.01 0.25 0.07 -0.55 8.37 8.13 2kl0A12 LEU 2 HA -0.01 0.08 0.55 -0.75 4.35 4.22 2kl0A12 LEU 2 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 2kl0A12 LEU 2 HB3 -0.01 -0.05 -0.08 -0.04 1.64 1.46 2kl0A12 LEU 2 HG -0.01 0.04 -0.02 -0.04 1.64 1.62 2kl0A12 LEU 2 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2kl0A12 LEU 2 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.64 2kl0A12 VAL 3 H -0.02 0.54 0.33 -0.55 8.24 8.55 2kl0A12 VAL 3 HA -0.01 0.18 0.87 -0.75 4.13 4.42 2kl0A12 VAL 3 HB -0.02 0.07 -0.02 -0.04 2.12 2.11 2kl0A12 VAL 3 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 2kl0A12 VAL 3 HG23 -0.02 -0.02 0.14 -0.04 0.95 1.00 2kl0A12 THR 4 H -0.01 0.30 0.11 -0.55 8.28 8.14 2kl0A12 THR 4 HA -0.01 0.12 0.41 -0.75 4.39 4.16 2kl0A12 THR 4 HB -0.01 -0.10 0.22 -0.04 4.32 4.40 2kl0A12 THR 4 HG23 -0.01 -0.03 -0.21 -0.04 1.22 0.93 2kl0A12 ILE 5 H -0.02 0.97 0.41 -0.55 8.25 9.06 2kl0A12 ILE 5 HA -0.04 0.31 0.99 -0.75 4.18 4.70 2kl0A12 ILE 5 HB -0.03 0.08 0.14 -0.04 1.89 2.03 2kl0A12 ILE 5 HG12 -0.05 -0.03 -0.17 -0.04 1.49 1.21 2kl0A12 ILE 5 HG13 -0.03 0.05 -0.34 -0.04 1.21 0.85 2kl0A12 ILE 5 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2kl0A12 ILE 5 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 2kl0A12 ASN 6 H -0.03 0.26 0.29 -0.55 8.53 8.50 2kl0A12 ASN 6 HA -0.03 -0.03 0.40 -0.75 4.76 4.35 2kl0A12 ASN 6 HB2 -0.04 0.22 0.03 -0.04 2.88 3.06 2kl0A12 ASN 6 HB3 -0.04 0.02 0.20 -0.04 2.79 2.92 2kl0A12 ASN 6 HD21 -0.06 -0.00 -0.08 -0.04 7.03 6.85 2kl0A12 ASN 6 HD22 -0.05 0.07 -0.10 -0.04 7.74 7.61 2kl0A12 GLY 7 H -0.02 0.09 -0.39 -0.55 8.43 7.57 2kl0A12 GLY 7 HA2 -0.01 -0.04 0.18 -0.51 4.01 3.64 2kl0A12 GLY 7 HA3 -0.01 0.10 0.46 -0.51 4.01 4.05 2kl0A12 GLU 8 H -0.02 0.22 -0.47 -0.55 8.60 7.79 2kl0A12 GLU 8 HA -0.01 0.09 0.79 -0.75 4.29 4.40 2kl0A12 GLU 8 HB2 -0.02 0.05 -0.18 -0.04 2.09 1.90 2kl0A12 GLU 8 HB3 -0.02 0.11 0.03 -0.04 1.99 2.06 2kl0A12 GLU 8 HG2 -0.01 0.13 -0.24 -0.04 2.34 2.18 2kl0A12 GLU 8 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 2kl0A12 GLN 9 H -0.01 0.14 0.11 -0.55 8.47 8.16 2kl0A12 GLN 9 HA -0.01 0.18 0.51 -0.75 4.36 4.29 2kl0A12 GLN 9 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 2kl0A12 GLN 9 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.89 2kl0A12 GLN 9 HG2 -0.01 0.02 -0.19 -0.04 2.40 2.18 2kl0A12 GLN 9 HG3 -0.01 -0.05 -0.06 -0.04 2.39 2.23 2kl0A12 GLN 9 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2kl0A12 GLN 9 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 2kl0A12 ARG 10 H -0.02 0.64 0.44 -0.55 8.46 8.97 2kl0A12 ARG 10 HA -0.01 0.10 0.74 -0.75 4.34 4.41 2kl0A12 ARG 10 HB2 -0.02 0.07 -0.19 -0.04 1.90 1.72 2kl0A12 ARG 10 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 2kl0A12 ARG 10 HG2 -0.02 0.13 -0.13 -0.04 1.67 1.62 2kl0A12 ARG 10 HG3 -0.01 -0.03 0.13 -0.04 1.67 1.71 2kl0A12 ARG 10 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2kl0A12 ARG 10 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2kl0A12 GLU 11 H -0.01 0.16 0.17 -0.55 8.60 8.37 2kl0A12 GLU 11 HA -0.01 0.14 0.88 -0.75 4.29 4.54 2kl0A12 GLU 11 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 2kl0A12 GLU 11 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 2kl0A12 GLU 11 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.06 2kl0A12 GLU 11 HG3 -0.01 0.10 0.04 -0.04 2.34 2.43 2kl0A12 VAL 12 H -0.02 0.28 0.24 -0.55 8.24 8.19 2kl0A12 VAL 12 HA -0.02 0.16 0.82 -0.75 4.13 4.34 2kl0A12 VAL 12 HB -0.02 -0.17 0.07 -0.04 2.12 1.96 2kl0A12 VAL 12 HG13 -0.03 0.02 -0.29 -0.04 0.97 0.64 2kl0A12 VAL 12 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 2kl0A12 GLN 13 H -0.01 0.10 0.16 -0.55 8.47 8.17 2kl0A12 GLN 13 HA -0.01 0.24 0.81 -0.75 4.36 4.65 2kl0A12 GLN 13 HB2 -0.01 0.02 0.09 -0.04 2.15 2.21 2kl0A12 GLN 13 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.96 2kl0A12 GLN 13 HG2 -0.01 -0.06 0.07 -0.04 2.40 2.35 2kl0A12 GLN 13 HG3 -0.01 -0.01 -0.25 -0.04 2.39 2.08 2kl0A12 GLN 13 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2kl0A12 GLN 13 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2kl0A12 SER 14 H -0.02 -0.08 0.02 -0.55 8.46 7.83 2kl0A12 SER 14 HA -0.01 0.04 0.40 -0.75 4.49 4.17 2kl0A12 SER 14 HB2 -0.03 0.02 0.03 -0.04 3.95 3.93 2kl0A12 SER 14 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 2kl0A12 ALA 15 H -0.00 0.09 0.20 -0.55 8.40 8.14 2kl0A12 ALA 15 HA -0.01 0.27 0.74 -0.75 4.34 4.58 2kl0A12 ALA 15 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 2kl0A12 SER 16 H -0.01 0.03 -0.09 -0.55 8.46 7.83 2kl0A12 SER 16 HA -0.01 0.19 0.66 -0.75 4.49 4.58 2kl0A12 SER 16 HB2 0.02 0.27 0.13 -0.04 3.95 4.33 2kl0A12 SER 16 HB3 0.01 0.14 -0.20 -0.04 3.93 3.84 2kl0A12 VAL 17 H -0.04 0.75 0.22 -0.55 8.24 8.61 2kl0A12 VAL 17 HA -0.17 0.05 0.38 -0.75 4.13 3.64 2kl0A12 VAL 17 HB -0.16 0.06 0.22 -0.04 2.12 2.19 2kl0A12 VAL 17 HG13 -0.90 -0.01 -0.12 -0.04 0.97 -0.10 2kl0A12 VAL 17 HG23 -0.19 0.04 -0.05 -0.04 0.95 0.70 2kl0A12 ALA 18 H 0.06 0.42 -0.15 -0.55 8.40 8.18 2kl0A12 ALA 18 HA 0.18 0.08 0.33 -0.75 4.34 4.18 2kl0A12 ALA 18 HB3 0.14 0.01 -0.12 -0.04 1.41 1.40 2kl0A12 ALA 19 H 0.02 0.10 -0.49 -0.55 8.40 7.48 2kl0A12 ALA 19 HA 0.02 0.09 0.39 -0.75 4.34 4.08 2kl0A12 ALA 19 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2kl0A12 LEU 20 H -0.04 0.42 -0.28 -0.55 8.37 7.93 2kl0A12 LEU 20 HA -0.03 -0.02 0.43 -0.75 4.35 3.98 2kl0A12 LEU 20 HB2 -0.07 -0.00 0.08 -0.04 1.64 1.61 2kl0A12 LEU 20 HB3 -0.11 0.17 0.14 -0.04 1.64 1.80 2kl0A12 LEU 20 HG -0.06 0.01 -0.25 -0.04 1.64 1.30 2kl0A12 LEU 20 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 2kl0A12 LEU 20 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.68 2kl0A12 MET 21 H -0.03 0.44 -0.18 -0.55 8.47 8.15 2kl0A12 MET 21 HA 0.01 0.04 0.38 -0.75 4.52 4.20 2kl0A12 MET 21 HB2 0.10 0.13 0.15 -0.04 2.15 2.48 2kl0A12 MET 21 HB3 0.11 -0.10 -0.01 -0.04 2.03 1.99 2kl0A12 MET 21 HG2 0.22 0.04 -0.04 -0.04 2.63 2.80 2kl0A12 MET 21 HG3 0.04 0.01 -0.04 -0.04 2.56 2.53 2kl0A12 MET 21 HE3 -0.43 -0.00 -0.11 -0.04 2.10 1.52 2kl0A12 THR 22 H 0.03 0.43 -0.27 -0.55 8.28 7.91 2kl0A12 THR 22 HA 0.03 0.01 0.41 -0.75 4.39 4.08 2kl0A12 THR 22 HB 0.02 0.10 0.15 -0.04 4.32 4.55 2kl0A12 THR 22 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2kl0A12 GLU 23 H 0.01 0.48 -0.13 -0.55 8.60 8.40 2kl0A12 GLU 23 HA 0.00 0.03 0.43 -0.75 4.29 4.01 2kl0A12 GLU 23 HB2 -0.01 0.10 0.21 -0.04 2.09 2.35 2kl0A12 GLU 23 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 2kl0A12 GLU 23 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2kl0A12 GLU 23 HG3 0.00 0.16 0.11 -0.04 2.34 2.57 2kl0A12 LEU 24 H 0.00 0.43 -0.17 -0.55 8.37 8.09 2kl0A12 LEU 24 HA 0.00 0.12 0.61 -0.75 4.35 4.33 2kl0A12 LEU 24 HB2 0.00 0.03 0.10 -0.04 1.64 1.73 2kl0A12 LEU 24 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 2kl0A12 LEU 24 HG -0.01 -0.04 -0.01 -0.04 1.64 1.54 2kl0A12 LEU 24 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2kl0A12 LEU 24 HD23 -0.01 0.07 -0.14 -0.04 0.89 0.76 2kl0A12 ASP 25 H 0.02 0.20 -0.68 -0.55 8.40 7.39 2kl0A12 ASP 25 HA 0.02 -0.04 0.32 -0.75 4.63 4.18 2kl0A12 ASP 25 HB2 0.02 0.16 -0.24 -0.04 2.71 2.60 2kl0A12 ASP 25 HB3 0.02 -0.09 0.18 -0.04 2.70 2.77 2kl0A12 CYS 26 H 0.03 0.28 -0.29 -0.55 8.50 7.98 2kl0A12 CYS 26 HA 0.06 0.10 0.39 -0.75 4.58 4.38 2kl0A12 CYS 26 HB2 0.04 -0.04 0.04 -0.04 2.97 2.97 2kl0A12 CYS 26 HB3 0.09 -0.05 -0.07 -0.04 2.97 2.90 2kl0A12 THR 27 H 0.06 0.03 -0.24 -0.55 8.28 7.58 2kl0A12 THR 27 HA 0.06 -0.07 0.27 -0.75 4.39 3.90 2kl0A12 THR 27 HB 0.02 0.09 -0.12 -0.04 4.32 4.27 2kl0A12 THR 27 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 2kl0A12 GLY 28 H 0.00 0.13 0.34 -0.55 8.43 8.36 2kl0A12 GLY 28 HA2 -0.16 -0.00 0.60 -0.51 4.01 3.95 2kl0A12 GLY 28 HA3 -0.11 -0.02 0.40 -0.51 4.01 3.77 2kl0A12 GLY 29 H -0.38 0.03 0.19 -0.55 8.43 7.72 2kl0A12 GLY 29 HA2 -0.19 0.06 0.32 -0.51 4.01 3.68 2kl0A12 GLY 29 HA3 0.05 0.21 0.66 -0.51 4.01 4.41 2kl0A12 HIS 30 H -0.49 0.05 0.14 -0.55 8.41 7.57 2kl0A12 HIS 30 HA -0.15 -0.01 0.33 -0.75 4.63 4.05 2kl0A12 HIS 30 HB2 -0.44 0.19 -0.19 -0.04 3.26 2.78 2kl0A12 HIS 30 HB3 -0.19 -0.01 0.19 -0.04 3.20 3.15 2kl0A12 HIS 30 HD2 -0.17 0.04 -0.11 -0.04 6.97 6.69 2kl0A12 HIS 30 HE1 -0.08 0.01 0.03 -0.04 7.75 7.67 2kl0A12 PHE 31 H -0.16 -0.13 -1.05 -0.55 8.34 6.44 2kl0A12 PHE 31 HA 0.11 0.15 0.77 -0.75 4.62 4.89 2kl0A12 PHE 31 HB2 0.11 -0.09 -0.03 -0.04 3.15 3.10 2kl0A12 PHE 31 HB3 0.08 0.10 0.05 -0.04 3.06 3.25 2kl0A12 PHE 31 HD2 0.07 -0.01 0.07 -0.04 7.28 7.36 2kl0A12 PHE 31 HE2 0.05 -0.05 0.04 -0.04 7.38 7.38 2kl0A12 PHE 31 HZ 0.05 -0.07 0.02 -0.04 7.32 7.28 2kl0A12 ALA 32 H 0.27 0.26 0.25 -0.55 8.40 8.63 2kl0A12 ALA 32 HA 0.45 0.13 0.74 -0.75 4.34 4.90 2kl0A12 ALA 32 HB3 0.16 -0.00 0.10 -0.04 1.41 1.62 2kl0A12 VAL 33 H 0.26 0.26 0.27 -0.55 8.24 8.47 2kl0A12 VAL 33 HA -0.02 0.24 0.97 -0.75 4.13 4.57 2kl0A12 VAL 33 HB -0.22 -0.02 0.01 -0.04 2.12 1.85 2kl0A12 VAL 33 HG13 -0.45 0.02 -0.25 -0.04 0.97 0.25 2kl0A12 VAL 33 HG23 -0.22 0.01 -0.07 -0.04 0.95 0.63 2kl0A12 ALA 34 H -0.05 0.33 0.28 -0.55 8.40 8.41 2kl0A12 ALA 34 HA -0.02 0.29 0.89 -0.75 4.34 4.75 2kl0A12 ALA 34 HB3 -0.05 -0.04 -0.09 -0.04 1.41 1.18 2kl0A12 LEU 35 H -0.01 0.72 0.26 -0.55 8.37 8.79 2kl0A12 LEU 35 HA -0.01 0.27 1.04 -0.75 4.35 4.89 2kl0A12 LEU 35 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.49 2kl0A12 LEU 35 HB3 -0.00 0.05 0.10 -0.04 1.64 1.75 2kl0A12 LEU 35 HG 0.01 0.02 -0.27 -0.04 1.64 1.36 2kl0A12 LEU 35 HD13 -0.01 -0.05 0.03 -0.04 0.93 0.85 2kl0A12 LEU 35 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 2kl0A12 ASN 36 H 0.02 0.40 0.25 -0.55 8.53 8.65 2kl0A12 ASN 36 HA 0.05 -0.01 0.37 -0.75 4.76 4.42 2kl0A12 ASN 36 HB2 0.04 0.20 -0.13 -0.04 2.88 2.94 2kl0A12 ASN 36 HB3 0.05 0.01 0.19 -0.04 2.79 3.00 2kl0A12 ASN 36 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2kl0A12 ASN 36 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 2kl0A12 TYR 37 H 0.09 0.07 -0.37 -0.55 8.29 7.53 2kl0A12 TYR 37 HA 0.00 -0.04 0.15 -0.75 4.56 3.92 2kl0A12 TYR 37 HB2 0.00 -0.08 -0.21 -0.04 3.06 2.74 2kl0A12 TYR 37 HB3 0.00 0.23 0.21 -0.04 2.98 3.39 2kl0A12 TYR 37 HD2 0.01 0.01 0.06 -0.04 7.15 7.18 2kl0A12 TYR 37 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 2kl0A12 ASP 38 H -0.03 0.01 -0.36 -0.55 8.40 7.48 2kl0A12 ASP 38 HA -0.09 0.06 0.66 -0.75 4.63 4.51 2kl0A12 ASP 38 HB2 0.02 0.18 0.00 -0.04 2.71 2.87 2kl0A12 ASP 38 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.64 2kl0A12 VAL 39 H -0.06 0.13 0.11 -0.55 8.24 7.87 2kl0A12 VAL 39 HA 0.01 0.19 0.68 -0.75 4.13 4.25 2kl0A12 VAL 39 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 2kl0A12 VAL 39 HG13 0.06 0.00 -0.11 -0.04 0.97 0.89 2kl0A12 VAL 39 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.86 2kl0A12 VAL 40 H 0.10 0.53 0.37 -0.55 8.24 8.69 2kl0A12 VAL 40 HA 0.11 0.21 0.87 -0.75 4.13 4.56 2kl0A12 VAL 40 HB 0.17 -0.08 0.05 -0.04 2.12 2.21 2kl0A12 VAL 40 HG13 0.23 0.03 -0.13 -0.04 0.97 1.05 2kl0A12 VAL 40 HG23 0.04 0.03 -0.08 -0.04 0.95 0.89 2kl0A12 PRO 41 HA 0.04 0.14 0.49 -0.51 4.44 4.59 2kl0A12 PRO 41 HB2 -0.07 -0.16 0.06 -0.04 2.28 2.07 2kl0A12 PRO 41 HB3 -0.00 0.12 0.10 -0.04 2.02 2.19 2kl0A12 PRO 41 HG2 0.03 -0.08 0.01 -0.04 2.03 1.95 2kl0A12 PRO 41 HG3 0.02 0.13 0.05 -0.04 2.03 2.19 2kl0A12 PRO 41 HD2 0.11 0.11 0.20 -0.04 3.68 4.05 2kl0A12 PRO 41 HD3 0.07 0.28 0.18 -0.04 3.65 4.13 2kl0A12 ARG 42 H -0.37 0.23 0.18 -0.55 8.46 7.95 2kl0A12 ARG 42 HA -2.90 0.10 0.43 -0.75 4.34 1.22 2kl0A12 ARG 42 HB2 -1.05 0.09 0.14 -0.04 1.90 1.03 2kl0A12 ARG 42 HB3 -0.54 0.01 0.07 -0.04 1.80 1.30 2kl0A12 ARG 42 HG2 -0.58 -0.03 0.01 -0.04 1.67 1.04 2kl0A12 ARG 42 HG3 -1.53 0.01 0.10 -0.04 1.67 0.21 2kl0A12 ARG 42 HD2 -0.56 0.03 0.02 -0.04 3.22 2.67 2kl0A12 ARG 42 HD3 -0.36 -0.00 -0.01 -0.04 3.22 2.81 2kl0A12 GLY 43 H -0.24 0.05 -0.44 -0.55 8.43 7.26 2kl0A12 GLY 43 HA2 -0.13 0.14 0.51 -0.51 4.01 4.03 2kl0A12 GLY 43 HA3 -0.10 0.06 0.27 -0.51 4.01 3.73 2kl0A12 LYS 44 H -0.04 0.43 -0.49 -0.55 8.42 7.77 2kl0A12 LYS 44 HA 0.07 0.17 0.78 -0.75 4.32 4.58 2kl0A12 LYS 44 HB2 0.13 0.08 0.01 -0.04 1.87 2.06 2kl0A12 LYS 44 HB3 0.10 0.03 0.03 -0.04 1.79 1.92 2kl0A12 LYS 44 HG2 0.04 0.06 -0.06 -0.04 1.46 1.46 2kl0A12 LYS 44 HG3 0.02 -0.12 -0.34 -0.04 1.46 0.99 2kl0A12 LYS 44 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 2kl0A12 LYS 44 HD3 0.05 0.04 -0.02 -0.04 1.68 1.71 2kl0A12 LYS 44 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2kl0A12 LYS 44 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2kl0A12 TRP 45 H 0.18 0.24 -0.19 -0.55 7.97 7.65 2kl0A12 TRP 45 HA 0.00 0.11 0.40 -0.75 4.62 4.38 2kl0A12 TRP 45 HB2 -0.00 0.12 0.14 -0.04 3.23 3.44 2kl0A12 TRP 45 HB3 0.00 -0.11 -0.05 -0.04 3.23 3.03 2kl0A12 TRP 45 HD1 0.00 -0.04 -0.23 -0.04 7.22 6.92 2kl0A12 TRP 45 HE1 0.01 0.28 -0.34 -0.04 10.20 10.10 2kl0A12 TRP 45 HE3 -0.00 -0.04 -0.05 -0.04 7.59 7.46 2kl0A12 TRP 45 HZ2 0.02 -0.02 0.04 -0.04 7.44 7.44 2kl0A12 TRP 45 HZ3 -0.00 0.07 -0.05 -0.04 7.13 7.10 2kl0A12 TRP 45 HH2 0.03 0.21 -0.03 -0.04 7.19 7.35 2kl0A12 ASP 46 H 0.18 0.18 -0.25 -0.55 8.40 7.96 2kl0A12 ASP 46 HA 0.10 -0.01 0.44 -0.75 4.63 4.40 2kl0A12 ASP 46 HB2 0.05 0.05 -0.01 -0.04 2.71 2.76 2kl0A12 ASP 46 HB3 0.08 -0.01 0.04 -0.04 2.70 2.77 2kl0A12 GLU 47 H 0.09 -0.00 -0.48 -0.55 8.60 7.66 2kl0A12 GLU 47 HA 0.04 0.12 0.58 -0.75 4.29 4.28 2kl0A12 GLU 47 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 2kl0A12 GLU 47 HB3 0.04 0.01 0.13 -0.04 1.99 2.12 2kl0A12 GLU 47 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 2kl0A12 GLU 47 HG3 0.04 -0.10 -0.08 -0.04 2.34 2.15 2kl0A12 THR 48 H 0.10 0.07 -0.61 -0.55 8.28 7.30 2kl0A12 THR 48 HA 0.04 0.15 0.80 -0.75 4.39 4.63 2kl0A12 THR 48 HB 0.08 -0.15 0.24 -0.04 4.32 4.44 2kl0A12 THR 48 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 2kl0A12 PRO 49 HA 0.00 0.14 0.62 -0.51 4.44 4.69 2kl0A12 PRO 49 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 2kl0A12 PRO 49 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2kl0A12 PRO 49 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.96 2kl0A12 PRO 49 HG3 0.01 0.03 0.05 -0.04 2.03 2.09 2kl0A12 PRO 49 HD2 0.02 0.03 0.24 -0.04 3.68 3.92 2kl0A12 PRO 49 HD3 0.02 0.39 0.22 -0.04 3.65 4.24 2kl0A12 VAL 50 H -0.01 0.50 0.00 -0.55 8.24 8.19 2kl0A12 VAL 50 HA -0.03 0.11 0.75 -0.75 4.13 4.21 2kl0A12 VAL 50 HB -0.02 0.04 -0.29 -0.04 2.12 1.81 2kl0A12 VAL 50 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 2kl0A12 VAL 50 HG23 -0.06 -0.02 -0.48 -0.04 0.95 0.36 2kl0A12 THR 51 H -0.02 0.16 0.04 -0.55 8.28 7.92 2kl0A12 THR 51 HA -0.01 0.17 0.87 -0.75 4.39 4.67 2kl0A12 THR 51 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 2kl0A12 THR 51 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 2kl0A12 ALA 52 H -0.01 0.16 0.10 -0.55 8.40 8.10 2kl0A12 ALA 52 HA -0.01 0.03 0.32 -0.75 4.34 3.93 2kl0A12 ALA 52 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 2kl0A12 GLY 53 H -0.01 0.16 -0.06 -0.55 8.43 7.97 2kl0A12 GLY 53 HA2 -0.01 0.23 0.39 -0.51 4.01 4.12 2kl0A12 GLY 53 HA3 -0.01 0.11 0.69 -0.51 4.01 4.29 2kl0A12 ASP 54 H -0.01 0.44 -0.32 -0.55 8.40 7.96 2kl0A12 ASP 54 HA -0.00 0.01 0.42 -0.75 4.63 4.31 2kl0A12 ASP 54 HB2 -0.01 -0.07 0.06 -0.04 2.71 2.65 2kl0A12 ASP 54 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 2kl0A12 GLU 55 H 0.01 0.08 0.23 -0.55 8.60 8.36 2kl0A12 GLU 55 HA -0.00 0.09 0.77 -0.75 4.29 4.39 2kl0A12 GLU 55 HB2 0.03 -0.11 0.24 -0.04 2.09 2.20 2kl0A12 GLU 55 HB3 0.02 0.02 0.03 -0.04 1.99 2.03 2kl0A12 GLU 55 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2kl0A12 GLU 55 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 2kl0A12 ILE 56 H -0.02 0.51 0.33 -0.55 8.25 8.53 2kl0A12 ILE 56 HA -0.03 0.34 1.07 -0.75 4.18 4.81 2kl0A12 ILE 56 HB -0.05 0.04 0.05 -0.04 1.89 1.89 2kl0A12 ILE 56 HG12 -0.06 0.00 -0.14 -0.04 1.49 1.26 2kl0A12 ILE 56 HG13 -0.03 -0.03 -0.56 -0.04 1.21 0.55 2kl0A12 ILE 56 HG23 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2kl0A12 ILE 56 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2kl0A12 GLU 57 H -0.04 0.43 0.33 -0.55 8.60 8.79 2kl0A12 GLU 57 HA -0.03 -0.06 0.96 -0.75 4.29 4.41 2kl0A12 GLU 57 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 2kl0A12 GLU 57 HB3 -0.01 0.07 -0.07 -0.04 1.99 1.93 2kl0A12 GLU 57 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.20 2kl0A12 GLU 57 HG3 0.00 -0.01 -0.59 -0.04 2.34 1.70 2kl0A12 ILE 58 H -0.04 0.12 0.18 -0.55 8.25 7.95 2kl0A12 ILE 58 HA -0.01 0.24 0.97 -0.75 4.18 4.63 2kl0A12 ILE 58 HB -0.07 -0.03 0.11 -0.04 1.89 1.86 2kl0A12 ILE 58 HG12 -0.08 0.06 -0.09 -0.04 1.49 1.34 2kl0A12 ILE 58 HG13 -0.07 -0.17 -0.16 -0.04 1.21 0.77 2kl0A12 ILE 58 HG23 -0.02 0.08 -0.14 -0.04 0.93 0.81 2kl0A12 ILE 58 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 2kl0A12 LEU 59 H 0.05 0.38 0.11 -0.55 8.37 8.37 2kl0A12 LEU 59 HA 0.01 0.09 0.68 -0.75 4.35 4.37 2kl0A12 LEU 59 HB2 0.08 -0.05 0.09 -0.04 1.64 1.72 2kl0A12 LEU 59 HB3 0.04 0.01 -0.02 -0.04 1.64 1.64 2kl0A12 LEU 59 HG 0.02 0.00 -0.23 -0.04 1.64 1.39 2kl0A12 LEU 59 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 2kl0A12 LEU 59 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.65 2kl0A12 THR 60 H 0.01 0.14 -0.00 -0.55 8.28 7.87 2kl0A12 THR 60 HA 0.20 0.17 0.72 -0.75 4.39 4.72 2kl0A12 THR 60 HB -0.16 0.03 0.06 -0.04 4.32 4.21 2kl0A12 THR 60 HG23 -0.44 0.04 -0.32 -0.04 1.22 0.46 2kl0A12 PRO 61 HA 0.03 -0.00 0.40 -0.51 4.44 4.36 2kl0A12 PRO 61 HB2 0.05 0.04 -0.05 -0.04 2.28 2.28 2kl0A12 PRO 61 HB3 0.04 0.02 0.07 -0.04 2.02 2.10 2kl0A12 PRO 61 HG2 0.06 0.05 0.02 -0.04 2.03 2.11 2kl0A12 PRO 61 HG3 0.05 0.00 0.01 -0.04 2.03 2.05 2kl0A12 PRO 61 HD2 0.14 0.16 0.09 -0.04 3.68 4.03 2kl0A12 PRO 61 HD3 0.10 0.05 -0.22 -0.04 3.65 3.54 2kl0A12 ARG 62 H 0.03 0.06 0.17 -0.55 8.46 8.16 2kl0A12 ARG 62 HA 0.04 0.09 0.56 -0.75 4.34 4.28 2kl0A12 ARG 62 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 2kl0A12 ARG 62 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 2kl0A12 ARG 62 HG2 0.03 0.22 -0.19 -0.04 1.67 1.68 2kl0A12 ARG 62 HG3 0.03 -0.03 0.07 -0.04 1.67 1.69 2kl0A12 ARG 62 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2kl0A12 ARG 62 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2kl0A12 GLN 63 H 0.04 0.13 0.15 -0.55 8.47 8.24 2kl0A12 GLN 63 HA 0.03 0.06 0.50 -0.75 4.36 4.19 2kl0A12 GLN 63 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 2kl0A12 GLN 63 HB3 0.02 -0.11 0.02 -0.04 2.02 1.92 2kl0A12 GLN 63 HG2 0.03 0.00 0.01 -0.04 2.40 2.39 2kl0A12 GLN 63 HG3 0.05 0.09 0.03 -0.04 2.39 2.52 2kl0A12 GLN 63 HE21 0.02 0.05 -0.00 -0.04 6.97 6.99 2kl0A12 GLN 63 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2kl0A12 GLY 64 H 0.02 0.12 0.17 -0.55 8.43 8.19 2kl0A12 GLY 64 HA2 0.03 0.13 0.39 -0.51 4.01 4.05 2kl0A12 GLY 64 HA3 0.03 -0.03 0.34 -0.51 4.01 3.85 2kl0A12 GLY 65 H 0.02 0.03 -0.08 -0.55 8.43 7.86 2kl0A12 GLY 65 HA2 0.00 0.02 0.21 -0.51 4.01 3.74 2kl0A12 GLY 65 HA3 0.03 0.14 0.35 -0.51 4.01 4.02 2kl0A12 LEU 66 H 0.04 -0.03 -0.23 -0.55 8.37 7.60 2kl0A12 LEU 66 HA 0.14 0.04 0.49 -0.75 4.35 4.26 2kl0A12 LEU 66 HB2 0.06 -0.02 0.04 -0.04 1.64 1.69 2kl0A12 LEU 66 HB3 0.06 0.02 0.12 -0.04 1.64 1.80 2kl0A12 LEU 66 HG 0.11 0.02 -0.01 -0.04 1.64 1.71 2kl0A12 LEU 66 HD13 0.15 -0.05 -0.14 -0.04 0.93 0.85 2kl0A12 LEU 66 HD23 0.12 0.00 0.01 -0.04 0.89 0.98 2kl0A12 GLU 67 H 0.04 -0.06 0.31 -0.55 8.60 8.34 2kl0A12 GLU 67 HA -0.08 0.11 0.39 -0.75 4.29 3.96 2kl0A12 GLU 67 HB2 -0.10 0.02 0.11 -0.04 2.09 2.08 2kl0A12 GLU 67 HB3 -0.06 0.10 -0.20 -0.04 1.99 1.79 2kl0A12 GLU 67 HG2 -0.17 0.17 -0.28 -0.04 2.34 2.02 2kl0A12 GLU 67 HG3 -0.29 0.00 -0.26 -0.04 2.34 1.76 2kl0A12 HIS 68 H 0.05 -0.16 0.23 -0.55 8.41 7.99 2kl0A12 HIS 68 HA -0.19 0.12 0.47 -0.75 4.63 4.28 2kl0A12 HIS 68 HB2 -0.28 -0.08 0.15 -0.04 3.26 3.01 2kl0A12 HIS 68 HB3 -0.31 0.02 0.03 -0.04 3.20 2.90 2kl0A12 HIS 68 HD2 -0.11 0.00 0.04 -0.04 6.97 6.86 2kl0A12 HIS 68 HE1 -0.03 0.11 0.05 -0.04 7.75 7.84 2kl0A12 HIS 69 H -0.13 -0.05 -0.12 -0.55 8.41 7.56 2kl0A12 HIS 69 HA -0.20 0.07 0.51 -0.75 4.63 4.25 2kl0A12 HIS 69 HB2 -0.92 0.02 -0.01 -0.04 3.26 2.31 2kl0A12 HIS 69 HB3 -0.17 -0.09 0.00 -0.04 3.20 2.90 2kl0A12 HIS 69 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 2kl0A12 HIS 69 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2kl0A12 HIS 70 H -0.03 0.08 0.14 -0.55 8.41 8.05 2kl0A12 HIS 70 HA 0.01 0.17 0.37 -0.75 4.63 4.43 2kl0A12 HIS 70 HB2 0.03 -0.12 0.09 -0.04 3.26 3.22 2kl0A12 HIS 70 HB3 0.04 0.03 -0.06 -0.04 3.20 3.18 2kl0A12 HIS 70 HD2 0.01 -0.05 0.07 -0.04 6.97 6.96 2kl0A12 HIS 70 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2kl0A12 HIS 71 H 0.29 -0.03 -0.15 -0.55 8.41 7.98 2kl0A12 HIS 71 HA 0.13 -0.04 0.28 -0.75 4.63 4.26 2kl0A12 HIS 71 HB2 0.17 0.27 -0.25 -0.04 3.26 3.41 2kl0A12 HIS 71 HB3 0.20 -0.06 0.07 -0.04 3.20 3.36 2kl0A12 HIS 71 HD2 0.06 -0.06 -0.03 -0.04 6.97 6.89 2kl0A12 HIS 71 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.64 2kl0A12 HIS 72 H 0.14 0.07 -0.07 -0.55 8.41 8.02 2kl0A12 HIS 72 HA 0.04 0.19 0.45 -0.75 4.63 4.55 2kl0A12 HIS 72 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 2kl0A12 HIS 72 HB3 0.05 -0.01 0.04 -0.04 3.20 3.23 2kl0A12 HIS 72 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 2kl0A12 HIS 72 HE1 0.03 0.01 -0.07 -0.04 7.75 7.68 2kl0A12 HIS 73 H 0.43 0.64 -0.58 -0.55 8.41 8.35 2kl0A12 HIS 73 HA 0.01 0.07 0.21 -0.75 4.63 4.16 2kl0A12 HIS 73 HB2 0.02 -0.00 0.03 -0.04 3.26 3.27 2kl0A12 HIS 73 HB3 0.05 -0.04 -0.03 -0.04 3.20 3.14 2kl0A12 HIS 73 HD2 0.03 -0.03 0.01 -0.04 6.97 6.93 2kl0A12 HIS 73 HE1 0.09 0.05 0.08 -0.04 7.75 7.92