============================================================================= 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 -14.254 8.948 6.280 -99.200 -91.000 PHE 31 1.000 -12.372 3.830 0.928 -99.200 -91.000 TYR 37 0.840 -0.121 -11.414 6.094 -99.200 -91.000 TRP 45 1.040 -2.328 5.595 5.158 -99.200 -91.000 TRP6 45 1.020 -4.371 5.853 3.935 -99.200 -91.000 HIS 68 0.900 -29.371 4.397 17.573 -99.200 -91.000 HIS 69 0.900 -21.917 6.595 16.679 -99.200 -91.000 HIS 70 0.900 -28.267 7.301 13.088 -99.200 -91.000 HIS 71 0.900 -21.740 14.342 15.684 -99.200 -91.000 HIS 72 0.900 -24.079 15.143 21.518 -99.200 -91.000 HIS 73 0.900 -27.073 17.715 17.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl0A4 MET 1 HA -0.01 -0.02 0.21 -0.75 4.52 3.94 2kl0A4 MET 1 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.09 2kl0A4 MET 1 HB3 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2kl0A4 MET 1 HG2 -0.01 0.01 0.04 -0.04 2.63 2.64 2kl0A4 MET 1 HG3 -0.01 0.01 0.04 -0.04 2.56 2.56 2kl0A4 MET 1 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 2kl0A4 LEU 2 H -0.01 0.17 0.08 -0.55 8.37 8.06 2kl0A4 LEU 2 HA -0.02 0.08 0.60 -0.75 4.35 4.26 2kl0A4 LEU 2 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 2kl0A4 LEU 2 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 2kl0A4 LEU 2 HG -0.01 -0.02 -0.02 -0.04 1.64 1.54 2kl0A4 LEU 2 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 2kl0A4 LEU 2 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 2kl0A4 VAL 3 H -0.02 0.43 0.34 -0.55 8.24 8.44 2kl0A4 VAL 3 HA -0.03 0.16 0.81 -0.75 4.13 4.32 2kl0A4 VAL 3 HB -0.05 0.08 0.03 -0.04 2.12 2.14 2kl0A4 VAL 3 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.75 2kl0A4 VAL 3 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.91 2kl0A4 THR 4 H -0.04 0.34 0.13 -0.55 8.28 8.15 2kl0A4 THR 4 HA -0.03 0.20 0.69 -0.75 4.39 4.50 2kl0A4 THR 4 HB -0.05 -0.10 0.22 -0.04 4.32 4.35 2kl0A4 THR 4 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.89 2kl0A4 ILE 5 H -0.04 0.99 0.31 -0.55 8.25 8.96 2kl0A4 ILE 5 HA -0.07 0.22 0.95 -0.75 4.18 4.52 2kl0A4 ILE 5 HB -0.05 0.09 0.14 -0.04 1.89 2.02 2kl0A4 ILE 5 HG12 -0.07 -0.02 -0.15 -0.04 1.49 1.20 2kl0A4 ILE 5 HG13 -0.05 -0.01 -0.31 -0.04 1.21 0.80 2kl0A4 ILE 5 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2kl0A4 ILE 5 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.66 2kl0A4 ASN 6 H -0.06 0.47 0.35 -0.55 8.53 8.74 2kl0A4 ASN 6 HA -0.04 -0.05 0.45 -0.75 4.76 4.37 2kl0A4 ASN 6 HB2 -0.04 -0.09 -0.05 -0.04 2.88 2.67 2kl0A4 ASN 6 HB3 -0.03 0.19 0.13 -0.04 2.79 3.04 2kl0A4 ASN 6 HD21 -0.00 0.01 0.07 -0.04 7.03 7.07 2kl0A4 ASN 6 HD22 -0.01 0.03 0.28 -0.04 7.74 7.99 2kl0A4 GLY 7 H -0.04 0.14 -0.34 -0.55 8.43 7.64 2kl0A4 GLY 7 HA2 -0.02 -0.03 0.20 -0.51 4.01 3.64 2kl0A4 GLY 7 HA3 -0.01 0.11 0.46 -0.51 4.01 4.05 2kl0A4 GLU 8 H -0.03 0.33 -0.64 -0.55 8.60 7.71 2kl0A4 GLU 8 HA -0.02 0.11 0.90 -0.75 4.29 4.54 2kl0A4 GLU 8 HB2 -0.02 0.03 -0.09 -0.04 2.09 1.97 2kl0A4 GLU 8 HB3 -0.03 0.10 0.10 -0.04 1.99 2.12 2kl0A4 GLU 8 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 2kl0A4 GLU 8 HG3 -0.02 0.13 -0.18 -0.04 2.34 2.23 2kl0A4 GLN 9 H -0.02 0.15 0.14 -0.55 8.47 8.19 2kl0A4 GLN 9 HA -0.02 0.23 0.70 -0.75 4.36 4.51 2kl0A4 GLN 9 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 2kl0A4 GLN 9 HB3 -0.02 -0.00 -0.02 -0.04 2.02 1.94 2kl0A4 GLN 9 HG2 -0.01 0.00 -0.04 -0.04 2.40 2.31 2kl0A4 GLN 9 HG3 -0.02 0.03 -0.13 -0.04 2.39 2.22 2kl0A4 GLN 9 HE21 -0.01 -0.02 -0.17 -0.04 6.97 6.73 2kl0A4 GLN 9 HE22 -0.01 0.09 -0.16 -0.04 7.69 7.57 2kl0A4 ARG 10 H -0.03 0.67 0.46 -0.55 8.46 9.01 2kl0A4 ARG 10 HA -0.02 0.08 0.70 -0.75 4.34 4.34 2kl0A4 ARG 10 HB2 -0.03 0.08 -0.20 -0.04 1.90 1.72 2kl0A4 ARG 10 HB3 -0.04 -0.04 -0.04 -0.04 1.80 1.65 2kl0A4 ARG 10 HG2 -0.03 0.13 -0.22 -0.04 1.67 1.50 2kl0A4 ARG 10 HG3 -0.02 -0.06 0.13 -0.04 1.67 1.67 2kl0A4 ARG 10 HD2 -0.04 -0.05 -0.08 -0.04 3.22 3.01 2kl0A4 ARG 10 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 2kl0A4 GLU 11 H -0.02 0.15 0.17 -0.55 8.60 8.35 2kl0A4 GLU 11 HA -0.02 0.20 0.87 -0.75 4.29 4.59 2kl0A4 GLU 11 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.04 2kl0A4 GLU 11 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.01 2kl0A4 GLU 11 HG2 -0.02 0.03 -0.20 -0.04 2.34 2.12 2kl0A4 GLU 11 HG3 -0.02 0.14 0.04 -0.04 2.34 2.46 2kl0A4 VAL 12 H -0.02 0.32 0.24 -0.55 8.24 8.23 2kl0A4 VAL 12 HA -0.03 0.16 0.83 -0.75 4.13 4.34 2kl0A4 VAL 12 HB -0.03 -0.19 0.08 -0.04 2.12 1.93 2kl0A4 VAL 12 HG13 -0.04 0.04 -0.27 -0.04 0.97 0.66 2kl0A4 VAL 12 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.80 2kl0A4 GLN 13 H -0.02 0.04 0.17 -0.55 8.47 8.12 2kl0A4 GLN 13 HA -0.01 0.24 0.73 -0.75 4.36 4.56 2kl0A4 GLN 13 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.05 2kl0A4 GLN 13 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 2kl0A4 GLN 13 HG2 -0.01 0.08 -0.04 -0.04 2.40 2.39 2kl0A4 GLN 13 HG3 -0.01 -0.07 -0.57 -0.04 2.39 1.70 2kl0A4 GLN 13 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.85 2kl0A4 GLN 13 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2kl0A4 SER 14 H -0.02 -0.09 0.10 -0.55 8.46 7.90 2kl0A4 SER 14 HA -0.01 0.08 0.45 -0.75 4.49 4.25 2kl0A4 SER 14 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 2kl0A4 SER 14 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.80 2kl0A4 ALA 15 H -0.01 0.10 0.19 -0.55 8.40 8.13 2kl0A4 ALA 15 HA -0.01 0.25 0.73 -0.75 4.34 4.55 2kl0A4 ALA 15 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2kl0A4 SER 16 H -0.01 0.03 -0.09 -0.55 8.46 7.84 2kl0A4 SER 16 HA -0.00 0.32 0.62 -0.75 4.49 4.67 2kl0A4 SER 16 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 2kl0A4 SER 16 HB3 0.02 0.25 -0.11 -0.04 3.93 4.05 2kl0A4 VAL 17 H -0.02 0.63 0.18 -0.55 8.24 8.49 2kl0A4 VAL 17 HA -0.13 0.07 0.40 -0.75 4.13 3.71 2kl0A4 VAL 17 HB -0.14 0.04 0.18 -0.04 2.12 2.16 2kl0A4 VAL 17 HG13 -0.63 -0.01 -0.13 -0.04 0.97 0.15 2kl0A4 VAL 17 HG23 -0.14 0.10 0.01 -0.04 0.95 0.88 2kl0A4 ALA 18 H 0.08 0.32 -0.27 -0.55 8.40 7.98 2kl0A4 ALA 18 HA 0.22 0.07 0.31 -0.75 4.34 4.18 2kl0A4 ALA 18 HB3 0.19 0.01 -0.09 -0.04 1.41 1.47 2kl0A4 ALA 19 H 0.03 0.08 -0.45 -0.55 8.40 7.52 2kl0A4 ALA 19 HA 0.02 0.10 0.40 -0.75 4.34 4.11 2kl0A4 ALA 19 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2kl0A4 LEU 20 H -0.03 0.44 -0.25 -0.55 8.37 7.98 2kl0A4 LEU 20 HA -0.04 0.01 0.44 -0.75 4.35 4.00 2kl0A4 LEU 20 HB2 -0.06 0.00 0.08 -0.04 1.64 1.62 2kl0A4 LEU 20 HB3 -0.10 0.11 0.16 -0.04 1.64 1.76 2kl0A4 LEU 20 HG -0.09 0.01 -0.30 -0.04 1.64 1.23 2kl0A4 LEU 20 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 2kl0A4 LEU 20 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.67 2kl0A4 MET 21 H -0.07 0.61 -0.16 -0.55 8.47 8.31 2kl0A4 MET 21 HA -0.08 0.07 0.37 -0.75 4.52 4.12 2kl0A4 MET 21 HB2 0.02 0.09 0.05 -0.04 2.15 2.27 2kl0A4 MET 21 HB3 -0.01 -0.10 -0.21 -0.04 2.03 1.67 2kl0A4 MET 21 HG2 -0.22 0.01 -0.10 -0.04 2.63 2.29 2kl0A4 MET 21 HG3 -0.26 0.16 -0.01 -0.04 2.56 2.41 2kl0A4 MET 21 HE3 -0.04 0.02 -0.26 -0.04 2.10 1.77 2kl0A4 THR 22 H 0.01 0.44 -0.33 -0.55 8.28 7.86 2kl0A4 THR 22 HA 0.03 -0.01 0.42 -0.75 4.39 4.07 2kl0A4 THR 22 HB 0.02 0.10 0.14 -0.04 4.32 4.53 2kl0A4 THR 22 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 2kl0A4 GLU 23 H -0.01 0.43 -0.19 -0.55 8.60 8.28 2kl0A4 GLU 23 HA -0.01 0.04 0.42 -0.75 4.29 3.99 2kl0A4 GLU 23 HB2 -0.02 0.13 0.18 -0.04 2.09 2.33 2kl0A4 GLU 23 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 2kl0A4 GLU 23 HG2 -0.01 0.16 0.13 -0.04 2.34 2.57 2kl0A4 GLU 23 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.23 2kl0A4 LEU 24 H -0.03 0.29 -0.28 -0.55 8.37 7.80 2kl0A4 LEU 24 HA -0.03 0.13 0.61 -0.75 4.35 4.30 2kl0A4 LEU 24 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 2kl0A4 LEU 24 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.61 2kl0A4 LEU 24 HG -0.04 0.03 0.01 -0.04 1.64 1.59 2kl0A4 LEU 24 HD13 -0.04 0.06 -0.11 -0.04 0.93 0.79 2kl0A4 LEU 24 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2kl0A4 ASP 25 H -0.02 0.20 -0.71 -0.55 8.40 7.33 2kl0A4 ASP 25 HA 0.00 -0.03 0.36 -0.75 4.63 4.21 2kl0A4 ASP 25 HB2 -0.01 0.01 -0.14 -0.04 2.71 2.54 2kl0A4 ASP 25 HB3 -0.02 0.17 0.08 -0.04 2.70 2.88 2kl0A4 CYS 26 H -0.04 0.57 -0.17 -0.55 8.50 8.31 2kl0A4 CYS 26 HA -0.18 0.17 0.53 -0.75 4.58 4.35 2kl0A4 CYS 26 HB2 -0.14 0.07 -0.04 -0.04 2.97 2.82 2kl0A4 CYS 26 HB3 -0.11 -0.13 -0.00 -0.04 2.97 2.69 2kl0A4 THR 27 H 0.03 0.11 -0.40 -0.55 8.28 7.47 2kl0A4 THR 27 HA 0.29 -0.08 0.36 -0.75 4.39 4.21 2kl0A4 THR 27 HB 0.09 0.08 -0.05 -0.04 4.32 4.41 2kl0A4 THR 27 HG23 0.17 -0.01 -0.10 -0.04 1.22 1.25 2kl0A4 GLY 28 H 0.30 -0.14 0.24 -0.55 8.43 8.28 2kl0A4 GLY 28 HA2 0.17 0.17 0.54 -0.51 4.01 4.38 2kl0A4 GLY 28 HA3 0.36 0.08 0.30 -0.51 4.01 4.23 2kl0A4 GLY 29 H 0.23 0.01 0.24 -0.55 8.43 8.36 2kl0A4 GLY 29 HA2 -0.31 0.01 0.43 -0.51 4.01 3.64 2kl0A4 GLY 29 HA3 -0.22 0.22 0.72 -0.51 4.01 4.23 2kl0A4 HIS 30 H 0.13 0.07 -0.57 -0.55 8.41 7.50 2kl0A4 HIS 30 HA -0.08 0.16 0.64 -0.75 4.63 4.59 2kl0A4 HIS 30 HB2 -0.21 -0.00 -0.01 -0.04 3.26 3.00 2kl0A4 HIS 30 HB3 -0.25 0.01 0.07 -0.04 3.20 2.99 2kl0A4 HIS 30 HD2 0.00 0.07 -0.02 -0.04 6.97 6.98 2kl0A4 HIS 30 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.64 2kl0A4 PHE 31 H 0.35 -0.16 -0.14 -0.55 8.34 7.84 2kl0A4 PHE 31 HA 0.14 0.21 0.78 -0.75 4.62 4.99 2kl0A4 PHE 31 HB2 0.26 -0.12 0.08 -0.04 3.15 3.33 2kl0A4 PHE 31 HB3 0.14 0.10 0.03 -0.04 3.06 3.29 2kl0A4 PHE 31 HD2 0.11 -0.02 0.04 -0.04 7.28 7.37 2kl0A4 PHE 31 HE2 0.06 0.00 -0.01 -0.04 7.38 7.40 2kl0A4 PHE 31 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 2kl0A4 ALA 32 H 0.27 0.30 0.23 -0.55 8.40 8.66 2kl0A4 ALA 32 HA 0.44 0.16 0.88 -0.75 4.34 5.07 2kl0A4 ALA 32 HB3 0.14 0.02 0.04 -0.04 1.41 1.57 2kl0A4 VAL 33 H 0.22 0.26 0.26 -0.55 8.24 8.43 2kl0A4 VAL 33 HA -0.06 0.18 0.99 -0.75 4.13 4.50 2kl0A4 VAL 33 HB -0.29 0.01 0.04 -0.04 2.12 1.84 2kl0A4 VAL 33 HG13 -0.60 0.02 -0.28 -0.04 0.97 0.07 2kl0A4 VAL 33 HG23 -0.34 0.01 -0.08 -0.04 0.95 0.50 2kl0A4 ALA 34 H -0.09 0.36 0.30 -0.55 8.40 8.43 2kl0A4 ALA 34 HA -0.01 0.29 0.84 -0.75 4.34 4.70 2kl0A4 ALA 34 HB3 -0.04 -0.01 -0.08 -0.04 1.41 1.24 2kl0A4 LEU 35 H -0.03 0.86 0.25 -0.55 8.37 8.90 2kl0A4 LEU 35 HA -0.10 0.24 1.05 -0.75 4.35 4.79 2kl0A4 LEU 35 HB2 -0.06 -0.05 -0.07 -0.04 1.64 1.41 2kl0A4 LEU 35 HB3 -0.02 0.06 0.11 -0.04 1.64 1.74 2kl0A4 LEU 35 HG -0.04 0.02 -0.19 -0.04 1.64 1.38 2kl0A4 LEU 35 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 2kl0A4 LEU 35 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 2kl0A4 ASN 36 H -0.13 0.69 0.27 -0.55 8.53 8.81 2kl0A4 ASN 36 HA -0.10 -0.02 0.38 -0.75 4.76 4.27 2kl0A4 ASN 36 HB2 0.01 0.17 -0.18 -0.04 2.88 2.84 2kl0A4 ASN 36 HB3 0.07 0.01 0.20 -0.04 2.79 3.03 2kl0A4 ASN 36 HD21 0.01 0.05 -0.06 -0.04 7.03 6.99 2kl0A4 ASN 36 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2kl0A4 TYR 37 H -0.38 0.04 -0.27 -0.55 8.29 7.13 2kl0A4 TYR 37 HA 0.00 -0.05 0.17 -0.75 4.56 3.93 2kl0A4 TYR 37 HB2 0.00 0.25 0.04 -0.04 3.06 3.31 2kl0A4 TYR 37 HB3 0.00 -0.03 0.15 -0.04 2.98 3.07 2kl0A4 TYR 37 HD2 0.00 0.04 -0.18 -0.04 7.15 6.98 2kl0A4 TYR 37 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 2kl0A4 ASP 38 H 0.00 -0.08 -0.37 -0.55 8.40 7.40 2kl0A4 ASP 38 HA 0.06 0.07 0.67 -0.75 4.63 4.68 2kl0A4 ASP 38 HB2 0.05 0.16 -0.25 -0.04 2.71 2.64 2kl0A4 ASP 38 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 2kl0A4 VAL 39 H 0.05 0.14 0.10 -0.55 8.24 7.98 2kl0A4 VAL 39 HA 0.05 0.20 0.69 -0.75 4.13 4.33 2kl0A4 VAL 39 HB 0.06 -0.01 0.13 -0.04 2.12 2.25 2kl0A4 VAL 39 HG13 0.09 0.00 -0.11 -0.04 0.97 0.91 2kl0A4 VAL 39 HG23 0.05 0.00 -0.01 -0.04 0.95 0.95 2kl0A4 VAL 40 H 0.11 0.45 0.31 -0.55 8.24 8.56 2kl0A4 VAL 40 HA 0.12 0.22 0.85 -0.75 4.13 4.58 2kl0A4 VAL 40 HB 0.13 -0.10 0.01 -0.04 2.12 2.12 2kl0A4 VAL 40 HG13 0.23 0.02 -0.17 -0.04 0.97 1.01 2kl0A4 VAL 40 HG23 0.03 0.03 -0.13 -0.04 0.95 0.84 2kl0A4 PRO 41 HA 0.07 0.15 0.49 -0.51 4.44 4.64 2kl0A4 PRO 41 HB2 -0.05 -0.12 0.06 -0.04 2.28 2.13 2kl0A4 PRO 41 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 2kl0A4 PRO 41 HG2 0.04 -0.10 0.07 -0.04 2.03 2.00 2kl0A4 PRO 41 HG3 0.03 0.14 0.07 -0.04 2.03 2.23 2kl0A4 PRO 41 HD2 0.12 0.11 0.20 -0.04 3.68 4.08 2kl0A4 PRO 41 HD3 0.08 0.29 0.18 -0.04 3.65 4.17 2kl0A4 ARG 42 H -0.30 0.28 0.21 -0.55 8.46 8.09 2kl0A4 ARG 42 HA -2.86 0.05 0.40 -0.75 4.34 1.18 2kl0A4 ARG 42 HB2 -1.12 -0.03 0.20 -0.04 1.90 0.90 2kl0A4 ARG 42 HB3 -0.89 0.14 0.22 -0.04 1.80 1.22 2kl0A4 ARG 42 HG2 -0.37 0.01 -0.29 -0.04 1.67 0.98 2kl0A4 ARG 42 HG3 -0.37 0.09 0.05 -0.04 1.67 1.39 2kl0A4 ARG 42 HD2 -0.26 0.07 0.15 -0.04 3.22 3.14 2kl0A4 ARG 42 HD3 -0.25 -0.24 0.03 -0.04 3.22 2.73 2kl0A4 GLY 43 H -0.22 -0.03 -1.04 -0.55 8.43 6.60 2kl0A4 GLY 43 HA2 -0.14 0.17 0.68 -0.51 4.01 4.22 2kl0A4 GLY 43 HA3 -0.09 0.06 0.24 -0.51 4.01 3.70 2kl0A4 LYS 44 H 0.01 0.66 -0.08 -0.55 8.42 8.45 2kl0A4 LYS 44 HA 0.07 0.17 0.78 -0.75 4.32 4.58 2kl0A4 LYS 44 HB2 0.14 0.05 0.04 -0.04 1.87 2.06 2kl0A4 LYS 44 HB3 0.10 0.05 0.04 -0.04 1.79 1.94 2kl0A4 LYS 44 HG2 0.04 0.06 -0.05 -0.04 1.46 1.47 2kl0A4 LYS 44 HG3 0.03 -0.12 -0.31 -0.04 1.46 1.01 2kl0A4 LYS 44 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 2kl0A4 LYS 44 HD3 0.06 0.00 0.02 -0.04 1.68 1.72 2kl0A4 LYS 44 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 2kl0A4 LYS 44 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2kl0A4 TRP 45 H 0.21 0.19 -0.24 -0.55 7.97 7.58 2kl0A4 TRP 45 HA -0.00 0.13 0.36 -0.75 4.62 4.35 2kl0A4 TRP 45 HB2 0.00 0.08 0.07 -0.04 3.23 3.34 2kl0A4 TRP 45 HB3 0.00 -0.13 -0.07 -0.04 3.23 2.98 2kl0A4 TRP 45 HD1 0.00 -0.01 -0.30 -0.04 7.22 6.87 2kl0A4 TRP 45 HE1 0.01 0.37 -0.32 -0.04 10.20 10.21 2kl0A4 TRP 45 HE3 0.01 -0.05 -0.05 -0.04 7.59 7.47 2kl0A4 TRP 45 HZ2 0.04 0.08 0.06 -0.04 7.44 7.58 2kl0A4 TRP 45 HZ3 0.04 -0.11 -0.00 -0.04 7.13 7.01 2kl0A4 TRP 45 HH2 0.11 0.06 -0.05 -0.04 7.19 7.27 2kl0A4 ASP 46 H 0.19 0.19 -0.22 -0.55 8.40 8.02 2kl0A4 ASP 46 HA 0.10 -0.06 0.46 -0.75 4.63 4.37 2kl0A4 ASP 46 HB2 0.05 0.07 -0.02 -0.04 2.71 2.77 2kl0A4 ASP 46 HB3 0.09 -0.02 0.03 -0.04 2.70 2.75 2kl0A4 GLU 47 H 0.09 0.00 -0.48 -0.55 8.60 7.67 2kl0A4 GLU 47 HA 0.04 0.13 0.54 -0.75 4.29 4.24 2kl0A4 GLU 47 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 2kl0A4 GLU 47 HB3 0.03 0.02 0.18 -0.04 1.99 2.18 2kl0A4 GLU 47 HG2 0.03 0.03 -0.02 -0.04 2.34 2.33 2kl0A4 GLU 47 HG3 0.03 -0.11 -0.06 -0.04 2.34 2.16 2kl0A4 THR 48 H 0.07 0.07 -0.94 -0.55 8.28 6.93 2kl0A4 THR 48 HA 0.03 0.18 0.87 -0.75 4.39 4.72 2kl0A4 THR 48 HB 0.05 -0.11 0.22 -0.04 4.32 4.44 2kl0A4 THR 48 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.10 2kl0A4 PRO 49 HA 0.00 0.22 0.46 -0.51 4.44 4.61 2kl0A4 PRO 49 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.15 2kl0A4 PRO 49 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2kl0A4 PRO 49 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 2kl0A4 PRO 49 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2kl0A4 PRO 49 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2kl0A4 PRO 49 HD3 0.02 0.30 -0.26 -0.04 3.65 3.66 2kl0A4 VAL 50 H -0.01 0.25 -0.08 -0.55 8.24 7.84 2kl0A4 VAL 50 HA -0.04 0.09 0.59 -0.75 4.13 4.02 2kl0A4 VAL 50 HB -0.03 0.15 -0.09 -0.04 2.12 2.11 2kl0A4 VAL 50 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.58 2kl0A4 VAL 50 HG23 -0.05 -0.04 -0.38 -0.04 0.95 0.44 2kl0A4 THR 51 H -0.03 0.16 0.08 -0.55 8.28 7.94 2kl0A4 THR 51 HA -0.01 0.16 0.84 -0.75 4.39 4.62 2kl0A4 THR 51 HB -0.02 -0.07 0.04 -0.04 4.32 4.23 2kl0A4 THR 51 HG23 -0.01 0.05 -0.07 -0.04 1.22 1.14 2kl0A4 ALA 52 H -0.01 0.16 0.09 -0.55 8.40 8.09 2kl0A4 ALA 52 HA -0.02 0.03 0.34 -0.75 4.34 3.93 2kl0A4 ALA 52 HB3 -0.01 0.06 0.04 -0.04 1.41 1.46 2kl0A4 GLY 53 H -0.02 0.20 -0.01 -0.55 8.43 8.06 2kl0A4 GLY 53 HA2 -0.01 0.16 0.45 -0.51 4.01 4.09 2kl0A4 GLY 53 HA3 -0.01 0.10 0.69 -0.51 4.01 4.28 2kl0A4 ASP 54 H -0.02 0.30 -0.55 -0.55 8.40 7.58 2kl0A4 ASP 54 HA -0.02 0.00 0.42 -0.75 4.63 4.27 2kl0A4 ASP 54 HB2 -0.02 0.03 0.03 -0.04 2.71 2.70 2kl0A4 ASP 54 HB3 -0.04 0.02 0.06 -0.04 2.70 2.70 2kl0A4 GLU 55 H -0.05 0.10 0.23 -0.55 8.60 8.33 2kl0A4 GLU 55 HA -0.08 0.06 0.71 -0.75 4.29 4.23 2kl0A4 GLU 55 HB2 -0.18 -0.11 0.24 -0.04 2.09 1.99 2kl0A4 GLU 55 HB3 -0.21 0.01 0.04 -0.04 1.99 1.79 2kl0A4 GLU 55 HG2 -0.04 0.02 0.04 -0.04 2.34 2.33 2kl0A4 GLU 55 HG3 -0.02 0.07 0.10 -0.04 2.34 2.45 2kl0A4 ILE 56 H -0.09 0.65 0.45 -0.55 8.25 8.70 2kl0A4 ILE 56 HA -0.12 0.28 1.11 -0.75 4.18 4.69 2kl0A4 ILE 56 HB -0.09 0.04 0.11 -0.04 1.89 1.91 2kl0A4 ILE 56 HG12 -0.10 0.01 -0.11 -0.04 1.49 1.26 2kl0A4 ILE 56 HG13 -0.08 0.03 -0.54 -0.04 1.21 0.59 2kl0A4 ILE 56 HG23 -0.12 -0.01 -0.06 -0.04 0.93 0.69 2kl0A4 ILE 56 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.63 2kl0A4 GLU 57 H -0.11 0.57 0.33 -0.55 8.60 8.84 2kl0A4 GLU 57 HA -0.07 -0.09 0.99 -0.75 4.29 4.37 2kl0A4 GLU 57 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.94 2kl0A4 GLU 57 HB3 -0.05 0.09 -0.06 -0.04 1.99 1.93 2kl0A4 GLU 57 HG2 -0.07 -0.03 -0.04 -0.04 2.34 2.15 2kl0A4 GLU 57 HG3 -0.15 -0.05 -0.56 -0.04 2.34 1.54 2kl0A4 ILE 58 H -0.04 0.14 0.19 -0.55 8.25 7.99 2kl0A4 ILE 58 HA -0.03 0.15 1.00 -0.75 4.18 4.55 2kl0A4 ILE 58 HB -0.04 -0.00 0.10 -0.04 1.89 1.91 2kl0A4 ILE 58 HG12 -0.13 0.03 -0.06 -0.04 1.49 1.28 2kl0A4 ILE 58 HG13 -0.10 -0.16 -0.20 -0.04 1.21 0.71 2kl0A4 ILE 58 HG23 0.00 0.07 -0.09 -0.04 0.93 0.88 2kl0A4 ILE 58 HD13 -0.12 0.02 -0.08 -0.04 0.88 0.66 2kl0A4 LEU 59 H 0.06 0.38 0.15 -0.55 8.37 8.42 2kl0A4 LEU 59 HA 0.05 0.08 0.66 -0.75 4.35 4.40 2kl0A4 LEU 59 HB2 0.09 -0.05 0.09 -0.04 1.64 1.72 2kl0A4 LEU 59 HB3 0.07 0.06 -0.06 -0.04 1.64 1.66 2kl0A4 LEU 59 HG 0.05 -0.01 -0.10 -0.04 1.64 1.54 2kl0A4 LEU 59 HD13 0.04 0.02 -0.07 -0.04 0.93 0.88 2kl0A4 LEU 59 HD23 0.03 -0.01 -0.39 -0.04 0.89 0.48 2kl0A4 THR 60 H 0.07 0.16 0.17 -0.55 8.28 8.13 2kl0A4 THR 60 HA 0.24 0.18 0.88 -0.75 4.39 4.94 2kl0A4 THR 60 HB 0.12 0.07 0.01 -0.04 4.32 4.48 2kl0A4 THR 60 HG23 0.13 -0.00 -0.13 -0.04 1.22 1.18 2kl0A4 PRO 61 HA -0.00 -0.02 0.33 -0.51 4.44 4.24 2kl0A4 PRO 61 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 2kl0A4 PRO 61 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 2kl0A4 PRO 61 HG2 0.04 0.03 0.06 -0.04 2.03 2.13 2kl0A4 PRO 61 HG3 -0.11 0.05 0.07 -0.04 2.03 2.00 2kl0A4 PRO 61 HD2 0.22 0.09 0.19 -0.04 3.68 4.15 2kl0A4 PRO 61 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 2kl0A4 ARG 62 H 0.01 0.06 0.16 -0.55 8.46 8.13 2kl0A4 ARG 62 HA 0.02 0.11 0.70 -0.75 4.34 4.42 2kl0A4 ARG 62 HB2 0.01 -0.06 0.11 -0.04 1.90 1.92 2kl0A4 ARG 62 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 2kl0A4 ARG 62 HG2 0.02 0.04 0.03 -0.04 1.67 1.71 2kl0A4 ARG 62 HG3 0.02 0.02 0.03 -0.04 1.67 1.69 2kl0A4 ARG 62 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2kl0A4 ARG 62 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2kl0A4 GLN 63 H 0.02 0.13 0.17 -0.55 8.47 8.24 2kl0A4 GLN 63 HA 0.01 0.06 0.53 -0.75 4.36 4.21 2kl0A4 GLN 63 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 2kl0A4 GLN 63 HB3 0.01 0.01 0.01 -0.04 2.02 2.02 2kl0A4 GLN 63 HG2 0.02 0.01 -0.04 -0.04 2.40 2.34 2kl0A4 GLN 63 HG3 0.02 0.06 -0.02 -0.04 2.39 2.41 2kl0A4 GLN 63 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2kl0A4 GLN 63 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 2kl0A4 GLY 64 H 0.01 0.15 -0.00 -0.55 8.43 8.04 2kl0A4 GLY 64 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2kl0A4 GLY 64 HA3 0.01 0.09 0.53 -0.51 4.01 4.13 2kl0A4 GLY 65 H 0.01 0.25 0.01 -0.55 8.43 8.14 2kl0A4 GLY 65 HA2 0.01 0.02 0.48 -0.51 4.01 4.01 2kl0A4 GLY 65 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 2kl0A4 LEU 66 H 0.01 0.14 0.11 -0.55 8.37 8.08 2kl0A4 LEU 66 HA -0.01 0.08 0.71 -0.75 4.35 4.37 2kl0A4 LEU 66 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.64 2kl0A4 LEU 66 HB3 -0.01 -0.01 0.12 -0.04 1.64 1.70 2kl0A4 LEU 66 HG -0.03 0.27 -0.16 -0.04 1.64 1.68 2kl0A4 LEU 66 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.89 2kl0A4 LEU 66 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 2kl0A4 GLU 67 H -0.01 0.10 0.15 -0.55 8.60 8.29 2kl0A4 GLU 67 HA 0.03 0.01 0.34 -0.75 4.29 3.92 2kl0A4 GLU 67 HB2 -0.01 -0.00 0.04 -0.04 2.09 2.08 2kl0A4 GLU 67 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 2kl0A4 GLU 67 HG2 0.00 0.01 0.03 -0.04 2.34 2.35 2kl0A4 GLU 67 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 2kl0A4 HIS 68 H 0.12 0.07 0.13 -0.55 8.41 8.19 2kl0A4 HIS 68 HA -0.05 0.01 0.34 -0.75 4.63 4.18 2kl0A4 HIS 68 HB2 0.03 0.01 0.14 -0.04 3.26 3.40 2kl0A4 HIS 68 HB3 0.02 -0.02 0.18 -0.04 3.20 3.33 2kl0A4 HIS 68 HD2 0.03 -0.00 -0.07 -0.04 6.97 6.89 2kl0A4 HIS 68 HE1 0.17 0.02 -0.05 -0.04 7.75 7.85 2kl0A4 HIS 69 H -0.58 0.15 0.10 -0.55 8.41 7.54 2kl0A4 HIS 69 HA -0.35 0.06 0.53 -0.75 4.63 4.11 2kl0A4 HIS 69 HB2 -0.14 0.10 -0.21 -0.04 3.26 2.98 2kl0A4 HIS 69 HB3 -0.19 0.02 0.06 -0.04 3.20 3.04 2kl0A4 HIS 69 HD2 -0.08 -0.02 -0.03 -0.04 6.97 6.80 2kl0A4 HIS 69 HE1 -0.06 0.02 -0.04 -0.04 7.75 7.63 2kl0A4 HIS 70 H -0.46 0.24 -0.06 -0.55 8.41 7.58 2kl0A4 HIS 70 HA -0.21 0.17 0.86 -0.75 4.63 4.70 2kl0A4 HIS 70 HB2 -0.15 0.03 0.08 -0.04 3.26 3.18 2kl0A4 HIS 70 HB3 -0.08 -0.01 0.04 -0.04 3.20 3.10 2kl0A4 HIS 70 HD2 -0.24 0.02 -0.10 -0.04 6.97 6.61 2kl0A4 HIS 70 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 2kl0A4 HIS 71 H -0.40 0.20 -0.11 -0.55 8.41 7.55 2kl0A4 HIS 71 HA -0.16 0.05 0.27 -0.75 4.63 4.05 2kl0A4 HIS 71 HB2 -0.07 0.05 -0.01 -0.04 3.26 3.20 2kl0A4 HIS 71 HB3 -0.07 0.02 -0.03 -0.04 3.20 3.08 2kl0A4 HIS 71 HD2 -0.01 0.04 0.03 -0.04 6.97 6.98 2kl0A4 HIS 71 HE1 -0.14 0.04 0.04 -0.04 7.75 7.63 2kl0A4 HIS 72 H -0.09 -0.00 0.20 -0.55 8.41 7.97 2kl0A4 HIS 72 HA -0.18 0.19 0.79 -0.75 4.63 4.68 2kl0A4 HIS 72 HB2 -0.58 -0.02 0.07 -0.04 3.26 2.69 2kl0A4 HIS 72 HB3 -0.29 -0.05 0.12 -0.04 3.20 2.93 2kl0A4 HIS 72 HD2 -0.11 0.01 0.01 -0.04 6.97 6.83 2kl0A4 HIS 72 HE1 0.07 -0.00 -0.02 -0.04 7.75 7.75 2kl0A4 HIS 73 H 0.08 -0.02 0.08 -0.55 8.41 8.00 2kl0A4 HIS 73 HA 0.02 0.15 0.38 -0.75 4.63 4.42 2kl0A4 HIS 73 HB2 0.09 -0.01 0.09 -0.04 3.26 3.39 2kl0A4 HIS 73 HB3 0.04 0.03 0.07 -0.04 3.20 3.30 2kl0A4 HIS 73 HD2 0.26 0.06 -0.22 -0.04 6.97 7.03 2kl0A4 HIS 73 HE1 0.06 0.01 0.00 -0.04 7.75 7.78