============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 -2.536 2.527 -16.141 -99.200 -91.000 PHE 30 1.000 -0.039 0.844 -9.525 -99.200 -91.000 TYR 33 0.840 5.340 2.871 -4.205 -99.200 -91.000 PHE 34 1.000 2.676 -3.114 -3.612 -99.200 -91.000 TRP 43 1.040 4.865 -7.373 -9.727 -99.200 -91.000 TRP6 43 1.020 4.363 -5.175 -10.547 -99.200 -91.000 TYR 45 0.840 -0.033 -3.241 -17.305 -99.200 -91.000 PHE 52 1.000 0.342 -3.449 -12.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klkA10 MET 1 HA -0.04 -0.02 0.13 -0.75 4.52 3.83 2klkA10 MET 1 HB2 -0.11 -0.07 0.13 -0.04 2.15 2.06 2klkA10 MET 1 HB3 -0.09 -0.02 0.07 -0.04 2.03 1.94 2klkA10 MET 1 HG2 -0.30 0.16 0.03 -0.04 2.63 2.47 2klkA10 MET 1 HG3 -0.19 -0.02 0.01 -0.04 2.56 2.32 2klkA10 MET 1 HE3 0.01 -0.04 0.01 -0.04 2.10 2.03 2klkA10 GLN 2 H -0.15 0.07 0.09 -0.55 8.47 7.93 2klkA10 GLN 2 HA 0.00 0.01 0.52 -0.75 4.36 4.14 2klkA10 GLN 2 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 2klkA10 GLN 2 HB3 -0.07 0.01 0.05 -0.04 2.02 1.96 2klkA10 GLN 2 HG2 0.02 -0.02 -0.10 -0.04 2.40 2.26 2klkA10 GLN 2 HG3 0.05 0.17 -0.17 -0.04 2.39 2.40 2klkA10 GLN 2 HE21 0.04 -0.03 -0.08 -0.04 6.97 6.86 2klkA10 GLN 2 HE22 0.02 0.00 -0.04 -0.04 7.69 7.62 2klkA10 TYR 3 H 0.27 0.48 0.37 -0.55 8.29 8.86 2klkA10 TYR 3 HA 0.11 0.13 0.85 -0.75 4.56 4.90 2klkA10 TYR 3 HB2 0.49 0.04 0.13 -0.04 3.06 3.68 2klkA10 TYR 3 HB3 0.37 -0.01 0.01 -0.04 2.98 3.31 2klkA10 TYR 3 HD2 0.21 -0.05 0.13 -0.04 7.15 7.40 2klkA10 TYR 3 HE2 0.16 -0.06 0.01 -0.04 6.85 6.92 2klkA10 LYS 4 H 0.11 0.16 -0.07 -0.55 8.42 8.06 2klkA10 LYS 4 HA 0.10 0.15 1.04 -0.75 4.32 4.86 2klkA10 LYS 4 HB2 0.03 0.01 -0.08 -0.04 1.87 1.79 2klkA10 LYS 4 HB3 -0.01 0.15 0.06 -0.04 1.79 1.94 2klkA10 LYS 4 HG2 -0.05 -0.09 -0.24 -0.04 1.46 1.04 2klkA10 LYS 4 HG3 -0.00 0.15 0.18 -0.04 1.46 1.75 2klkA10 LYS 4 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.56 2klkA10 LYS 4 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2klkA10 LYS 4 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2klkA10 LYS 4 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 2klkA10 LEU 5 H -0.05 0.94 0.37 -0.55 8.37 9.08 2klkA10 LEU 5 HA -0.31 0.08 0.84 -0.75 4.35 4.20 2klkA10 LEU 5 HB2 -0.27 -0.01 -0.11 -0.04 1.64 1.22 2klkA10 LEU 5 HB3 -0.05 -0.32 0.18 -0.04 1.64 1.42 2klkA10 LEU 5 HG -0.15 -0.03 -0.13 -0.04 1.64 1.29 2klkA10 LEU 5 HD13 -0.51 -0.02 -0.48 -0.04 0.93 -0.11 2klkA10 LEU 5 HD23 -0.62 0.01 -0.08 -0.04 0.89 0.16 2klkA10 ILE 6 H -0.19 0.34 0.16 -0.55 8.25 8.02 2klkA10 ILE 6 HA -0.11 0.15 1.05 -0.75 4.18 4.52 2klkA10 ILE 6 HB -0.13 0.09 0.37 -0.04 1.89 2.18 2klkA10 ILE 6 HG12 -0.07 0.00 -0.01 -0.04 1.49 1.37 2klkA10 ILE 6 HG13 -0.09 -0.10 0.03 -0.04 1.21 1.00 2klkA10 ILE 6 HG23 -0.08 -0.00 -0.03 -0.04 0.93 0.77 2klkA10 ILE 6 HD13 -0.07 -0.01 -0.00 -0.04 0.88 0.76 2klkA10 LEU 7 H -0.12 0.68 0.43 -0.55 8.37 8.81 2klkA10 LEU 7 HA -0.27 0.09 0.97 -0.75 4.35 4.39 2klkA10 LEU 7 HB2 -0.22 -0.04 -0.19 -0.04 1.64 1.15 2klkA10 LEU 7 HB3 -0.09 -0.16 0.14 -0.04 1.64 1.48 2klkA10 LEU 7 HG -0.08 0.07 -0.44 -0.04 1.64 1.15 2klkA10 LEU 7 HD13 -0.36 -0.01 -0.14 -0.04 0.93 0.39 2klkA10 LEU 7 HD23 0.03 -0.03 -0.41 -0.04 0.89 0.43 2klkA10 ASN 8 H -0.15 0.36 0.21 -0.55 8.53 8.40 2klkA10 ASN 8 HA -0.05 0.13 1.07 -0.75 4.76 5.15 2klkA10 ASN 8 HB2 -0.04 -0.05 0.14 -0.04 2.88 2.88 2klkA10 ASN 8 HB3 -0.05 -0.00 0.09 -0.04 2.79 2.78 2klkA10 ASN 8 HD21 -0.13 -0.57 -0.41 -0.04 7.03 5.88 2klkA10 ASN 8 HD22 -0.14 -0.17 -0.05 -0.04 7.74 7.33 2klkA10 GLY 9 H -0.02 0.33 0.26 -0.55 8.43 8.45 2klkA10 GLY 9 HA2 0.00 0.08 0.61 -0.51 4.01 4.19 2klkA10 GLY 9 HA3 0.01 0.00 0.38 -0.51 4.01 3.89 2klkA10 LYS 10 H 0.02 0.07 0.21 -0.55 8.42 8.16 2klkA10 LYS 10 HA 0.01 0.23 0.82 -0.75 4.32 4.62 2klkA10 LYS 10 HB2 0.02 -0.04 0.13 -0.04 1.87 1.95 2klkA10 LYS 10 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 2klkA10 LYS 10 HG2 0.01 -0.07 0.09 -0.04 1.46 1.45 2klkA10 LYS 10 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2klkA10 LYS 10 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 2klkA10 LYS 10 HD3 0.00 0.05 -0.41 -0.04 1.68 1.28 2klkA10 LYS 10 HE2 0.01 0.03 -0.08 -0.04 2.99 2.90 2klkA10 LYS 10 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 2klkA10 THR 11 H 0.03 0.04 0.16 -0.55 8.28 7.96 2klkA10 THR 11 HA 0.02 0.13 0.48 -0.75 4.39 4.27 2klkA10 THR 11 HB 0.04 0.00 0.02 -0.04 4.32 4.34 2klkA10 THR 11 HG23 0.03 0.01 0.04 -0.04 1.22 1.25 2klkA10 LEU 12 H 0.03 -0.02 -0.47 -0.55 8.37 7.36 2klkA10 LEU 12 HA 0.03 0.17 0.58 -0.75 4.35 4.37 2klkA10 LEU 12 HB2 0.07 0.01 -0.38 -0.04 1.64 1.30 2klkA10 LEU 12 HB3 0.07 -0.06 -0.18 -0.04 1.64 1.43 2klkA10 LEU 12 HG 0.07 0.02 -0.14 -0.04 1.64 1.55 2klkA10 LEU 12 HD13 0.05 0.06 0.08 -0.04 0.93 1.08 2klkA10 LEU 12 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 2klkA10 LYS 13 H 0.02 0.30 0.11 -0.55 8.42 8.30 2klkA10 LYS 13 HA -0.02 0.12 0.59 -0.75 4.32 4.26 2klkA10 LYS 13 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.79 2klkA10 LYS 13 HB3 -0.01 0.04 0.10 -0.04 1.79 1.87 2klkA10 LYS 13 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 2klkA10 LYS 13 HG3 0.00 -0.11 -0.71 -0.04 1.46 0.60 2klkA10 LYS 13 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 2klkA10 LYS 13 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 2klkA10 LYS 13 HE2 0.00 0.07 0.05 -0.04 2.99 3.06 2klkA10 LYS 13 HE3 -0.00 -0.08 0.03 -0.04 2.99 2.90 2klkA10 GLY 14 H -0.04 0.39 0.29 -0.55 8.43 8.52 2klkA10 GLY 14 HA2 -0.01 0.06 0.35 -0.51 4.01 3.89 2klkA10 GLY 14 HA3 0.01 0.13 0.65 -0.51 4.01 4.29 2klkA10 GLU 15 H 0.00 0.23 0.19 -0.55 8.60 8.48 2klkA10 GLU 15 HA -0.05 0.32 1.03 -0.75 4.29 4.83 2klkA10 GLU 15 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 2klkA10 GLU 15 HB3 -0.02 0.09 0.10 -0.04 1.99 2.12 2klkA10 GLU 15 HG2 -0.05 0.02 0.11 -0.04 2.34 2.38 2klkA10 GLU 15 HG3 -0.03 -0.17 -0.51 -0.04 2.34 1.59 2klkA10 THR 16 H -0.00 0.36 0.29 -0.55 8.28 8.38 2klkA10 THR 16 HA 0.08 0.21 0.91 -0.75 4.39 4.85 2klkA10 THR 16 HB 0.15 0.02 0.07 -0.04 4.32 4.52 2klkA10 THR 16 HG23 0.19 0.01 -0.14 -0.04 1.22 1.23 2klkA10 THR 17 H 0.13 0.25 0.17 -0.55 8.28 8.28 2klkA10 THR 17 HA 0.27 0.13 0.86 -0.75 4.39 4.89 2klkA10 THR 17 HB 0.08 -0.03 0.04 -0.04 4.32 4.37 2klkA10 THR 17 HG23 0.10 0.02 0.02 -0.04 1.22 1.32 2klkA10 THR 18 H 0.43 0.52 0.24 -0.55 8.28 8.92 2klkA10 THR 18 HA 0.07 0.15 0.75 -0.75 4.39 4.61 2klkA10 THR 18 HB -0.12 -0.02 -0.30 -0.04 4.32 3.84 2klkA10 THR 18 HG23 -0.39 -0.02 -0.20 -0.04 1.22 0.57 2klkA10 GLU 19 H 0.06 0.24 0.16 -0.55 8.60 8.51 2klkA10 GLU 19 HA 0.23 0.20 0.96 -0.75 4.29 4.93 2klkA10 GLU 19 HB2 0.07 -0.03 -0.04 -0.04 2.09 2.05 2klkA10 GLU 19 HB3 0.06 -0.02 0.12 -0.04 1.99 2.11 2klkA10 GLU 19 HG2 0.08 0.06 -0.30 -0.04 2.34 2.14 2klkA10 GLU 19 HG3 0.09 0.11 -0.18 -0.04 2.34 2.31 2klkA10 ALA 20 H 0.30 0.27 0.10 -0.55 8.40 8.52 2klkA10 ALA 20 HA 0.05 0.22 0.81 -0.75 4.34 4.67 2klkA10 ALA 20 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 2klkA10 VAL 21 H 0.04 0.08 0.14 -0.55 8.24 7.95 2klkA10 VAL 21 HA 0.05 0.14 0.42 -0.75 4.13 3.99 2klkA10 VAL 21 HB 0.03 0.04 0.13 -0.04 2.12 2.28 2klkA10 VAL 21 HG13 0.02 -0.02 0.08 -0.04 0.97 1.01 2klkA10 VAL 21 HG23 0.03 0.01 -0.04 -0.04 0.95 0.92 2klkA10 ASP 22 H 0.06 0.00 -0.00 -0.55 8.40 7.91 2klkA10 ASP 22 HA 0.17 0.37 0.48 -0.75 4.63 4.89 2klkA10 ASP 22 HB2 0.07 0.25 -0.17 -0.04 2.71 2.82 2klkA10 ASP 22 HB3 0.05 -0.11 -0.05 -0.04 2.70 2.55 2klkA10 ALA 23 H 0.18 0.31 0.15 -0.55 8.40 8.49 2klkA10 ALA 23 HA -0.18 0.14 0.38 -0.75 4.34 3.93 2klkA10 ALA 23 HB3 0.22 0.05 0.10 -0.04 1.41 1.73 2klkA10 ALA 24 H 0.03 0.12 -0.21 -0.55 8.40 7.80 2klkA10 ALA 24 HA -0.02 0.13 0.35 -0.75 4.34 4.04 2klkA10 ALA 24 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2klkA10 THR 25 H -0.02 0.26 -0.50 -0.55 8.28 7.47 2klkA10 THR 25 HA -0.03 0.19 0.67 -0.75 4.39 4.46 2klkA10 THR 25 HB 0.00 -0.13 0.20 -0.04 4.32 4.35 2klkA10 THR 25 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2klkA10 ALA 26 H -0.10 0.56 0.12 -0.55 8.40 8.43 2klkA10 ALA 26 HA -0.10 0.00 0.30 -0.75 4.34 3.79 2klkA10 ALA 26 HB3 -0.33 0.03 0.05 -0.04 1.41 1.12 2klkA10 GLU 27 H -0.15 0.26 -0.58 -0.55 8.60 7.58 2klkA10 GLU 27 HA 0.44 0.05 0.37 -0.75 4.29 4.39 2klkA10 GLU 27 HB2 -0.15 0.10 0.04 -0.04 2.09 2.04 2klkA10 GLU 27 HB3 -0.06 -0.00 -0.06 -0.04 1.99 1.83 2klkA10 GLU 27 HG2 -0.97 -0.05 -0.06 -0.04 2.34 1.23 2klkA10 GLU 27 HG3 -1.91 -0.04 -0.03 -0.04 2.34 0.32 2klkA10 LYS 28 H -0.02 0.09 -0.40 -0.55 8.42 7.53 2klkA10 LYS 28 HA -0.04 0.03 0.33 -0.75 4.32 3.89 2klkA10 LYS 28 HB2 -0.03 0.24 0.27 -0.04 1.87 2.31 2klkA10 LYS 28 HB3 -0.03 -0.04 0.21 -0.04 1.79 1.89 2klkA10 LYS 28 HG2 -0.04 -0.02 -0.15 -0.04 1.46 1.22 2klkA10 LYS 28 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 2klkA10 LYS 28 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 2klkA10 LYS 28 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 2klkA10 LYS 28 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.94 2klkA10 LYS 28 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.89 2klkA10 VAL 29 H -0.05 0.77 -0.08 -0.55 8.24 8.33 2klkA10 VAL 29 HA 0.00 0.06 0.39 -0.75 4.13 3.83 2klkA10 VAL 29 HB -0.11 -0.01 0.01 -0.04 2.12 1.97 2klkA10 VAL 29 HG13 -0.53 0.06 -0.01 -0.04 0.97 0.46 2klkA10 VAL 29 HG23 -0.15 -0.00 -0.11 -0.04 0.95 0.65 2klkA10 PHE 30 H -0.29 0.43 -0.08 -0.55 8.34 7.85 2klkA10 PHE 30 HA -0.02 -0.04 0.32 -0.75 4.62 4.13 2klkA10 PHE 30 HB2 -0.33 0.16 0.03 -0.04 3.15 2.97 2klkA10 PHE 30 HB3 -0.19 -0.06 -0.02 -0.04 3.06 2.75 2klkA10 PHE 30 HD2 0.01 0.11 -0.05 -0.04 7.28 7.32 2klkA10 PHE 30 HE2 0.13 -0.07 -0.24 -0.04 7.38 7.16 2klkA10 PHE 30 HZ 0.16 -0.03 -0.22 -0.04 7.32 7.18 2klkA10 LYS 31 H 0.23 0.36 -0.74 -0.55 8.42 7.71 2klkA10 LYS 31 HA -0.32 0.00 0.31 -0.75 4.32 3.56 2klkA10 LYS 31 HB2 -0.33 0.11 0.05 -0.04 1.87 1.66 2klkA10 LYS 31 HB3 -0.18 0.08 0.06 -0.04 1.79 1.70 2klkA10 LYS 31 HG2 -0.49 -0.01 0.03 -0.04 1.46 0.95 2klkA10 LYS 31 HG3 -1.59 -0.02 0.00 -0.04 1.46 -0.19 2klkA10 LYS 31 HD2 -0.44 -0.02 -0.07 -0.04 1.69 1.12 2klkA10 LYS 31 HD3 -0.28 -0.02 -0.05 -0.04 1.68 1.29 2klkA10 LYS 31 HE2 -0.39 0.00 -0.02 -0.04 2.99 2.54 2klkA10 LYS 31 HE3 -0.76 0.01 -0.03 -0.04 2.99 2.16 2klkA10 GLN 32 H 0.13 0.59 -0.50 -0.55 8.47 8.13 2klkA10 GLN 32 HA -0.05 0.07 0.59 -0.75 4.36 4.22 2klkA10 GLN 32 HB2 0.05 0.06 0.18 -0.04 2.15 2.39 2klkA10 GLN 32 HB3 0.11 -0.06 0.03 -0.04 2.02 2.06 2klkA10 GLN 32 HG2 -0.07 -0.06 -0.02 -0.04 2.40 2.21 2klkA10 GLN 32 HG3 -0.08 -0.01 0.06 -0.04 2.39 2.32 2klkA10 GLN 32 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 2klkA10 GLN 32 HE22 -0.06 -0.02 -0.00 -0.04 7.69 7.56 2klkA10 TYR 33 H 0.42 0.32 -0.08 -0.55 8.29 8.40 2klkA10 TYR 33 HA -0.20 0.06 0.49 -0.75 4.56 4.16 2klkA10 TYR 33 HB2 -0.35 0.07 0.18 -0.04 3.06 2.92 2klkA10 TYR 33 HB3 -0.81 -0.05 -0.05 -0.04 2.98 2.03 2klkA10 TYR 33 HD2 -0.18 0.09 0.00 -0.04 7.15 7.02 2klkA10 TYR 33 HE2 -0.09 -0.01 -0.05 -0.04 6.85 6.66 2klkA10 PHE 34 H 0.26 0.53 0.07 -0.55 8.34 8.65 2klkA10 PHE 34 HA 0.19 -0.03 0.54 -0.75 4.62 4.57 2klkA10 PHE 34 HB2 0.51 0.12 0.09 -0.04 3.15 3.83 2klkA10 PHE 34 HB3 0.26 -0.07 0.09 -0.04 3.06 3.30 2klkA10 PHE 34 HD2 0.16 0.06 -0.02 -0.04 7.28 7.44 2klkA10 PHE 34 HE2 0.08 -0.00 -0.10 -0.04 7.38 7.32 2klkA10 PHE 34 HZ 0.07 0.00 -0.13 -0.04 7.32 7.23 2klkA10 ASN 35 H 0.07 0.37 -0.66 -0.55 8.53 7.76 2klkA10 ASN 35 HA 0.06 0.21 0.80 -0.75 4.76 5.07 2klkA10 ASN 35 HB2 -0.21 -0.00 0.03 -0.04 2.88 2.65 2klkA10 ASN 35 HB3 -0.09 0.22 -0.20 -0.04 2.79 2.69 2klkA10 ASN 35 HD21 -0.14 -0.01 0.03 -0.04 7.03 6.87 2klkA10 ASN 35 HD22 -0.08 -0.06 0.01 -0.04 7.74 7.56 2klkA10 ASP 36 H 0.05 0.03 0.08 -0.55 8.40 8.02 2klkA10 ASP 36 HA 0.02 0.20 0.65 -0.75 4.63 4.75 2klkA10 ASP 36 HB2 -0.02 0.18 -0.14 -0.04 2.71 2.68 2klkA10 ASP 36 HB3 -0.04 0.05 0.04 -0.04 2.70 2.71 2klkA10 ASN 37 H 0.01 0.18 0.21 -0.55 8.53 8.38 2klkA10 ASN 37 HA 0.00 0.11 0.30 -0.75 4.76 4.42 2klkA10 ASN 37 HB2 0.06 0.02 0.21 -0.04 2.88 3.12 2klkA10 ASN 37 HB3 -0.03 0.07 0.14 -0.04 2.79 2.93 2klkA10 ASN 37 HD21 -0.26 -0.03 -0.05 -0.04 7.03 6.65 2klkA10 ASN 37 HD22 -0.36 0.00 -0.80 -0.04 7.74 6.55 2klkA10 GLY 38 H 0.03 0.86 0.89 -0.55 8.43 9.66 2klkA10 GLY 38 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 2klkA10 GLY 38 HA3 0.04 -0.00 0.32 -0.51 4.01 3.86 2klkA10 VAL 39 H 0.10 -0.13 -1.71 -0.55 8.24 5.95 2klkA10 VAL 39 HA 0.10 0.11 0.62 -0.75 4.13 4.19 2klkA10 VAL 39 HB 0.27 -0.11 -0.07 -0.04 2.12 2.17 2klkA10 VAL 39 HG13 0.16 -0.03 -0.20 -0.04 0.97 0.86 2klkA10 VAL 39 HG23 0.18 0.07 -0.05 -0.04 0.95 1.11 2klkA10 ASP 40 H 0.14 -0.09 -0.42 -0.55 8.40 7.48 2klkA10 ASP 40 HA 0.15 0.07 0.02 -0.75 4.63 4.12 2klkA10 ASP 40 HB2 0.06 0.05 0.03 -0.04 2.71 2.82 2klkA10 ASP 40 HB3 0.06 -0.04 -0.22 -0.04 2.70 2.46 2klkA10 GLY 41 H 0.21 -0.18 -0.81 -0.55 8.43 7.10 2klkA10 GLY 41 HA2 0.10 0.12 0.53 -0.51 4.01 4.26 2klkA10 GLY 41 HA3 0.11 -0.25 -0.26 -0.51 4.01 3.10 2klkA10 GLU 42 H 0.08 0.67 0.40 -0.55 8.60 9.21 2klkA10 GLU 42 HA 0.19 0.04 0.52 -0.75 4.29 4.29 2klkA10 GLU 42 HB2 0.09 -0.02 0.14 -0.04 2.09 2.26 2klkA10 GLU 42 HB3 0.06 0.06 0.22 -0.04 1.99 2.29 2klkA10 GLU 42 HG2 -0.00 -0.06 -0.13 -0.04 2.34 2.11 2klkA10 GLU 42 HG3 0.04 0.04 -0.26 -0.04 2.34 2.12 2klkA10 TRP 43 H 0.33 0.10 0.24 -0.55 7.97 8.09 2klkA10 TRP 43 HA 0.09 0.25 1.06 -0.75 4.62 5.27 2klkA10 TRP 43 HB2 0.07 -0.01 0.12 -0.04 3.23 3.36 2klkA10 TRP 43 HB3 0.13 -0.04 -0.09 -0.04 3.23 3.19 2klkA10 TRP 43 HD1 0.06 0.26 -0.29 -0.04 7.22 7.20 2klkA10 TRP 43 HE1 0.10 0.22 -0.03 -0.04 10.20 10.45 2klkA10 TRP 43 HE3 0.28 -0.03 -0.08 -0.04 7.59 7.71 2klkA10 TRP 43 HZ2 0.10 0.03 -0.27 -0.04 7.44 7.26 2klkA10 TRP 43 HZ3 -0.06 -0.02 -0.02 -0.04 7.13 6.99 2klkA10 TRP 43 HH2 -0.29 -0.16 -0.49 -0.04 7.19 6.21 2klkA10 THR 44 H -0.08 0.30 0.32 -0.55 8.28 8.27 2klkA10 THR 44 HA 0.14 0.14 0.73 -0.75 4.39 4.64 2klkA10 THR 44 HB -0.06 -0.11 -0.01 -0.04 4.32 4.11 2klkA10 THR 44 HG23 -0.03 -0.03 0.03 -0.04 1.22 1.15 2klkA10 TYR 45 H 0.03 0.26 0.17 -0.55 8.29 8.20 2klkA10 TYR 45 HA -0.91 0.19 0.84 -0.75 4.56 3.93 2klkA10 TYR 45 HB2 0.12 0.11 -0.09 -0.04 3.06 3.15 2klkA10 TYR 45 HB3 0.01 -0.03 -0.02 -0.04 2.98 2.90 2klkA10 TYR 45 HD2 -0.70 0.07 0.03 -0.04 7.15 6.51 2klkA10 TYR 45 HE2 -0.06 0.05 -0.11 -0.04 6.85 6.69 2klkA10 ASP 46 H -0.54 0.56 0.26 -0.55 8.40 8.13 2klkA10 ASP 46 HA -0.52 0.10 0.89 -0.75 4.63 4.35 2klkA10 ASP 46 HB2 -0.22 0.07 -0.09 -0.04 2.71 2.42 2klkA10 ASP 46 HB3 -0.27 0.13 -0.04 -0.04 2.70 2.48 2klkA10 ASP 47 H -0.64 0.19 0.12 -0.55 8.40 7.52 2klkA10 ASP 47 HA 0.15 0.19 0.66 -0.75 4.63 4.87 2klkA10 ASP 47 HB2 -0.23 0.04 0.07 -0.04 2.71 2.55 2klkA10 ASP 47 HB3 -0.16 -0.07 0.19 -0.04 2.70 2.62 2klkA10 ALA 48 H -0.13 0.11 0.12 -0.55 8.40 7.96 2klkA10 ALA 48 HA -0.04 0.17 0.48 -0.75 4.34 4.20 2klkA10 ALA 48 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 2klkA10 THR 49 H -0.11 -0.03 -0.73 -0.55 8.28 6.86 2klkA10 THR 49 HA -0.07 0.24 0.71 -0.75 4.39 4.51 2klkA10 THR 49 HB -0.07 0.06 0.04 -0.04 4.32 4.31 2klkA10 THR 49 HG23 -0.09 -0.01 -0.27 -0.04 1.22 0.81 2klkA10 LYS 50 H -0.08 0.17 -0.39 -0.55 8.42 7.57 2klkA10 LYS 50 HA 0.06 0.10 0.50 -0.75 4.32 4.23 2klkA10 LYS 50 HB2 -0.05 -0.16 0.10 -0.04 1.87 1.72 2klkA10 LYS 50 HB3 -0.24 0.31 0.26 -0.04 1.79 2.08 2klkA10 LYS 50 HG2 -0.07 0.13 -0.60 -0.04 1.46 0.87 2klkA10 LYS 50 HG3 -0.09 -0.03 -0.10 -0.04 1.46 1.20 2klkA10 LYS 50 HD2 -0.17 0.13 -0.06 -0.04 1.69 1.55 2klkA10 LYS 50 HD3 -0.09 -0.19 -0.46 -0.04 1.68 0.89 2klkA10 LYS 50 HE2 -0.06 -0.01 -0.11 -0.04 2.99 2.76 2klkA10 LYS 50 HE3 -0.09 -0.03 -0.05 -0.04 2.99 2.78 2klkA10 THR 51 H -0.08 0.53 0.28 -0.55 8.28 8.47 2klkA10 THR 51 HA -0.07 0.10 0.64 -0.75 4.39 4.30 2klkA10 THR 51 HB -0.14 -0.12 -0.18 -0.04 4.32 3.85 2klkA10 THR 51 HG23 -0.09 0.01 0.01 -0.04 1.22 1.11 2klkA10 PHE 52 H -0.09 0.22 0.21 -0.55 8.34 8.12 2klkA10 PHE 52 HA -0.21 0.12 0.76 -0.75 4.62 4.54 2klkA10 PHE 52 HB2 -0.56 0.26 0.29 -0.04 3.15 3.10 2klkA10 PHE 52 HB3 -0.59 -0.04 -0.00 -0.04 3.06 2.38 2klkA10 PHE 52 HD2 -0.70 0.02 0.05 -0.04 7.28 6.60 2klkA10 PHE 52 HE2 0.10 -0.01 -0.06 -0.04 7.38 7.37 2klkA10 PHE 52 HZ -0.03 -0.06 0.03 -0.04 7.32 7.22 2klkA10 THR 53 H -0.06 0.30 0.11 -0.55 8.28 8.08 2klkA10 THR 53 HA -0.18 0.23 0.99 -0.75 4.39 4.67 2klkA10 THR 53 HB -0.10 -0.01 0.02 -0.04 4.32 4.18 2klkA10 THR 53 HG23 -0.09 0.02 -0.13 -0.04 1.22 0.98 2klkA10 VAL 54 H -0.31 0.66 0.33 -0.55 8.24 8.37 2klkA10 VAL 54 HA -0.43 0.37 0.89 -0.75 4.13 4.21 2klkA10 VAL 54 HB -0.52 -0.02 0.19 -0.04 2.12 1.73 2klkA10 VAL 54 HG13 -0.18 0.00 -0.15 -0.04 0.97 0.60 2klkA10 VAL 54 HG23 -0.82 -0.01 -0.08 -0.04 0.95 0.00 2klkA10 THR 55 H -0.06 0.29 0.06 -0.55 8.28 8.02 2klkA10 THR 55 HA -0.05 0.35 1.09 -0.75 4.39 5.03 2klkA10 THR 55 HB 0.00 -0.14 0.20 -0.04 4.32 4.35 2klkA10 THR 55 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.15 2klkA10 GLU 56 H -0.00 0.79 0.32 -0.55 8.60 9.16 2klkA10 GLU 56 HA 0.06 0.26 0.25 -0.75 4.29 4.10 2klkA10 GLU 56 HB2 0.03 -0.03 0.31 -0.04 2.09 2.36 2klkA10 GLU 56 HB3 0.02 -0.04 0.20 -0.04 1.99 2.13 2klkA10 GLU 56 HG2 0.05 0.14 0.18 -0.04 2.34 2.68 2klkA10 GLU 56 HG3 0.03 -0.22 0.16 -0.04 2.34 2.27