============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 57.386 -6.231 97.025 -99.200 -91.000 PHE 30 1.000 54.780 -12.951 94.310 -99.200 -91.000 TYR 33 0.840 51.540 -19.260 92.388 -99.200 -91.000 TRP 43 1.040 63.229 -18.530 92.243 -99.200 -91.000 TRP6 43 1.020 61.020 -17.682 92.285 -99.200 -91.000 TYR 45 0.840 62.843 -7.864 95.211 -99.200 -91.000 PHE 52 1.000 60.365 -10.595 94.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwdA10 MET 1 HA -0.06 -0.07 0.18 -0.75 4.52 3.80 2kwdA10 MET 1 HB2 -0.09 -0.03 0.10 -0.04 2.15 2.09 2kwdA10 MET 1 HB3 -0.05 -0.03 0.07 -0.04 2.03 1.98 2kwdA10 MET 1 HG2 -0.47 0.15 -0.14 -0.04 2.63 2.13 2kwdA10 MET 1 HG3 -0.18 -0.04 -0.06 -0.04 2.56 2.23 2kwdA10 MET 1 HE3 0.14 0.03 -0.05 -0.04 2.10 2.18 2kwdA10 GLN 2 H -0.16 0.12 0.16 -0.55 8.47 8.04 2kwdA10 GLN 2 HA -0.07 0.23 1.16 -0.75 4.36 4.93 2kwdA10 GLN 2 HB2 -0.04 -0.04 0.08 -0.04 2.15 2.11 2kwdA10 GLN 2 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 2kwdA10 GLN 2 HG2 0.01 0.00 -0.12 -0.04 2.40 2.25 2kwdA10 GLN 2 HG3 -0.03 -0.04 -0.28 -0.04 2.39 2.01 2kwdA10 GLN 2 HE21 0.02 -0.03 -0.12 -0.04 6.97 6.80 2kwdA10 GLN 2 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 2kwdA10 TYR 3 H 0.21 0.49 0.40 -0.55 8.29 8.84 2kwdA10 TYR 3 HA 0.23 0.41 1.00 -0.75 4.56 5.45 2kwdA10 TYR 3 HB2 0.31 -0.06 0.04 -0.04 3.06 3.31 2kwdA10 TYR 3 HB3 0.44 -0.06 -0.10 -0.04 2.98 3.22 2kwdA10 TYR 3 HD2 0.33 -0.03 -0.09 -0.04 7.15 7.31 2kwdA10 TYR 3 HE2 0.21 -0.00 -0.27 -0.04 6.85 6.75 2kwdA10 LYS 4 H 0.30 0.57 0.39 -0.55 8.42 9.12 2kwdA10 LYS 4 HA 0.03 0.28 1.24 -0.75 4.32 5.12 2kwdA10 LYS 4 HB2 0.06 0.00 0.02 -0.04 1.87 1.92 2kwdA10 LYS 4 HB3 0.08 0.00 0.25 -0.04 1.79 2.08 2kwdA10 LYS 4 HG2 0.01 -0.06 -0.31 -0.04 1.46 1.06 2kwdA10 LYS 4 HG3 0.01 0.08 0.05 -0.04 1.46 1.55 2kwdA10 LYS 4 HD2 0.03 0.02 -0.01 -0.04 1.69 1.68 2kwdA10 LYS 4 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2kwdA10 LYS 4 HE2 0.02 0.02 -0.05 -0.04 2.99 2.95 2kwdA10 LYS 4 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2kwdA10 LEU 5 H -0.30 0.90 0.33 -0.55 8.37 8.76 2kwdA10 LEU 5 HA -0.08 0.26 0.99 -0.75 4.35 4.76 2kwdA10 LEU 5 HB2 -1.36 -0.06 -0.11 -0.04 1.64 0.07 2kwdA10 LEU 5 HB3 -0.65 -0.04 0.01 -0.04 1.64 0.92 2kwdA10 LEU 5 HG 0.08 -0.04 -0.16 -0.04 1.64 1.48 2kwdA10 LEU 5 HD13 0.04 -0.01 -0.46 -0.04 0.93 0.46 2kwdA10 LEU 5 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 2kwdA10 ILE 6 H -0.02 0.62 0.39 -0.55 8.25 8.70 2kwdA10 ILE 6 HA -0.02 0.13 0.93 -0.75 4.18 4.46 2kwdA10 ILE 6 HB -0.03 -0.08 0.16 -0.04 1.89 1.89 2kwdA10 ILE 6 HG12 0.01 0.15 0.03 -0.04 1.49 1.63 2kwdA10 ILE 6 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.11 2kwdA10 ILE 6 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.82 2kwdA10 ILE 6 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.72 2kwdA10 LEU 7 H -0.01 0.53 0.25 -0.55 8.37 8.60 2kwdA10 LEU 7 HA -0.04 0.07 0.67 -0.75 4.35 4.30 2kwdA10 LEU 7 HB2 0.02 -0.28 0.10 -0.04 1.64 1.44 2kwdA10 LEU 7 HB3 0.02 0.16 -0.33 -0.04 1.64 1.45 2kwdA10 LEU 7 HG 0.08 0.01 -0.28 -0.04 1.64 1.41 2kwdA10 LEU 7 HD13 0.07 0.01 -0.45 -0.04 0.93 0.52 2kwdA10 LEU 7 HD23 0.14 -0.01 -0.19 -0.04 0.89 0.79 2kwdA10 ASN 8 H -0.10 0.28 0.15 -0.55 8.53 8.31 2kwdA10 ASN 8 HA -0.04 0.16 0.84 -0.75 4.76 4.96 2kwdA10 ASN 8 HB2 -0.07 -0.07 0.11 -0.04 2.88 2.82 2kwdA10 ASN 8 HB3 -0.05 0.00 -0.05 -0.04 2.79 2.65 2kwdA10 ASN 8 HD21 -0.11 -0.11 -0.20 -0.04 7.03 6.56 2kwdA10 ASN 8 HD22 -0.16 -0.20 -0.70 -0.04 7.74 6.64 2kwdA10 GLY 9 H -0.03 0.47 -0.06 -0.55 8.43 8.26 2kwdA10 GLY 9 HA2 -0.06 0.06 0.84 -0.51 4.01 4.35 2kwdA10 GLY 9 HA3 -0.04 -0.07 0.32 -0.51 4.01 3.71 2kwdA10 LYS 10 H -0.02 0.13 0.13 -0.55 8.42 8.11 2kwdA10 LYS 10 HA -0.02 0.13 0.46 -0.75 4.32 4.14 2kwdA10 LYS 10 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 2kwdA10 LYS 10 HB3 -0.01 0.06 0.11 -0.04 1.79 1.91 2kwdA10 LYS 10 HG2 -0.02 -0.06 0.09 -0.04 1.46 1.44 2kwdA10 LYS 10 HG3 -0.01 0.02 0.15 -0.04 1.46 1.58 2kwdA10 LYS 10 HD2 -0.00 0.02 0.06 -0.04 1.69 1.73 2kwdA10 LYS 10 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 2kwdA10 LYS 10 HE2 -0.01 0.02 0.06 -0.04 2.99 3.02 2kwdA10 LYS 10 HE3 -0.00 0.03 0.09 -0.04 2.99 3.07 2kwdA10 THR 11 H -0.01 -0.06 0.02 -0.55 8.28 7.68 2kwdA10 THR 11 HA -0.01 0.28 0.76 -0.75 4.39 4.67 2kwdA10 THR 11 HB -0.00 0.02 -0.01 -0.04 4.32 4.28 2kwdA10 THR 11 HG23 -0.00 0.03 0.08 -0.04 1.22 1.28 2kwdA10 LEU 12 H -0.01 -0.16 -0.10 -0.55 8.37 7.55 2kwdA10 LEU 12 HA 0.01 0.21 0.69 -0.75 4.35 4.50 2kwdA10 LEU 12 HB2 -0.00 -0.12 0.05 -0.04 1.64 1.53 2kwdA10 LEU 12 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.50 2kwdA10 LEU 12 HG 0.00 0.02 -0.06 -0.04 1.64 1.57 2kwdA10 LEU 12 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2kwdA10 LEU 12 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 2kwdA10 LYS 13 H 0.01 0.29 0.17 -0.55 8.42 8.34 2kwdA10 LYS 13 HA 0.00 0.32 0.79 -0.75 4.32 4.67 2kwdA10 LYS 13 HB2 0.00 -0.01 0.01 -0.04 1.87 1.82 2kwdA10 LYS 13 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.72 2kwdA10 LYS 13 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.34 2kwdA10 LYS 13 HG3 -0.02 0.11 -0.20 -0.04 1.46 1.31 2kwdA10 LYS 13 HD2 -0.00 0.05 -0.64 -0.04 1.69 1.05 2kwdA10 LYS 13 HD3 -0.01 0.00 -0.17 -0.04 1.68 1.46 2kwdA10 LYS 13 HE2 -0.01 0.26 -0.41 -0.04 2.99 2.79 2kwdA10 LYS 13 HE3 -0.02 0.01 -0.18 -0.04 2.99 2.75 2kwdA10 GLY 14 H 0.01 0.36 0.30 -0.55 8.43 8.55 2kwdA10 GLY 14 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 2kwdA10 GLY 14 HA3 0.02 0.07 0.46 -0.51 4.01 4.05 2kwdA10 GLU 15 H 0.02 0.19 0.21 -0.55 8.60 8.48 2kwdA10 GLU 15 HA -0.00 0.19 1.09 -0.75 4.29 4.82 2kwdA10 GLU 15 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 2kwdA10 GLU 15 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2kwdA10 GLU 15 HG2 0.01 -0.14 -0.25 -0.04 2.34 1.92 2kwdA10 GLU 15 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 2kwdA10 THR 16 H -0.03 0.45 0.35 -0.55 8.28 8.50 2kwdA10 THR 16 HA 0.02 0.11 0.78 -0.75 4.39 4.55 2kwdA10 THR 16 HB 0.03 -0.06 -0.04 -0.04 4.32 4.21 2kwdA10 THR 16 HG23 -0.09 0.04 -0.01 -0.04 1.22 1.12 2kwdA10 THR 17 H 0.12 0.25 0.24 -0.55 8.28 8.33 2kwdA10 THR 17 HA 0.24 0.30 1.00 -0.75 4.39 5.17 2kwdA10 THR 17 HB 0.08 -0.03 -0.03 -0.04 4.32 4.30 2kwdA10 THR 17 HG23 0.10 -0.05 0.05 -0.04 1.22 1.28 2kwdA10 THR 18 H 0.31 0.53 0.39 -0.55 8.28 8.96 2kwdA10 THR 18 HA 0.02 0.11 0.67 -0.75 4.39 4.43 2kwdA10 THR 18 HB -0.39 0.04 -0.24 -0.04 4.32 3.68 2kwdA10 THR 18 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 2kwdA10 GLU 19 H 0.01 0.16 0.17 -0.55 8.60 8.39 2kwdA10 GLU 19 HA 0.04 0.25 0.93 -0.75 4.29 4.76 2kwdA10 GLU 19 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 2kwdA10 GLU 19 HB3 0.01 -0.05 0.19 -0.04 1.99 2.10 2kwdA10 GLU 19 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 2kwdA10 GLU 19 HG3 0.01 -0.05 -0.22 -0.04 2.34 2.05 2kwdA10 ALA 20 H 0.10 0.80 0.36 -0.55 8.40 9.12 2kwdA10 ALA 20 HA 0.06 0.05 0.68 -0.75 4.34 4.38 2kwdA10 ALA 20 HB3 0.16 -0.01 -0.12 -0.04 1.41 1.40 2kwdA10 VAL 21 H 0.07 0.02 0.17 -0.55 8.24 7.96 2kwdA10 VAL 21 HA 0.09 0.29 0.69 -0.75 4.13 4.44 2kwdA10 VAL 21 HB 0.04 0.07 0.08 -0.04 2.12 2.27 2kwdA10 VAL 21 HG13 0.03 -0.06 0.13 -0.04 0.97 1.03 2kwdA10 VAL 21 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 2kwdA10 ASP 22 H 0.07 -0.04 0.09 -0.55 8.40 7.97 2kwdA10 ASP 22 HA 0.10 0.25 0.86 -0.75 4.63 5.08 2kwdA10 ASP 22 HB2 0.02 0.13 0.05 -0.04 2.71 2.86 2kwdA10 ASP 22 HB3 -0.02 -0.14 0.04 -0.04 2.70 2.54 2kwdA10 ALA 23 H 0.05 0.20 0.14 -0.55 8.40 8.24 2kwdA10 ALA 23 HA -0.86 0.20 0.39 -0.75 4.34 3.33 2kwdA10 ALA 23 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 2kwdA10 ALA 24 H -0.07 0.10 -0.00 -0.55 8.40 7.88 2kwdA10 ALA 24 HA -0.13 0.13 0.37 -0.75 4.34 3.96 2kwdA10 ALA 24 HB3 -0.05 0.04 0.05 -0.04 1.41 1.40 2kwdA10 THR 25 H -0.10 0.06 -0.30 -0.55 8.28 7.39 2kwdA10 THR 25 HA -0.12 0.08 0.34 -0.75 4.39 3.94 2kwdA10 THR 25 HB -0.05 -0.03 0.07 -0.04 4.32 4.26 2kwdA10 THR 25 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.08 2kwdA10 ALA 26 H -0.27 0.23 -0.70 -0.55 8.40 7.12 2kwdA10 ALA 26 HA -0.26 0.07 0.35 -0.75 4.34 3.74 2kwdA10 ALA 26 HB3 -0.39 0.08 -0.02 -0.04 1.41 1.04 2kwdA10 GLU 27 H -0.35 0.36 -0.29 -0.55 8.60 7.77 2kwdA10 GLU 27 HA -0.29 0.02 0.41 -0.75 4.29 3.67 2kwdA10 GLU 27 HB2 -0.25 -0.02 0.02 -0.04 2.09 1.80 2kwdA10 GLU 27 HB3 -0.25 0.07 0.12 -0.04 1.99 1.89 2kwdA10 GLU 27 HG2 -0.19 0.17 -0.08 -0.04 2.34 2.19 2kwdA10 GLU 27 HG3 -0.26 -0.08 -0.34 -0.04 2.34 1.61 2kwdA10 LYS 28 H -0.22 0.33 -0.34 -0.55 8.42 7.63 2kwdA10 LYS 28 HA -0.16 0.03 0.31 -0.75 4.32 3.75 2kwdA10 LYS 28 HB2 -0.16 0.24 0.13 -0.04 1.87 2.04 2kwdA10 LYS 28 HB3 -0.12 0.00 -0.01 -0.04 1.79 1.62 2kwdA10 LYS 28 HG2 -0.11 -0.01 -0.00 -0.04 1.46 1.29 2kwdA10 LYS 28 HG3 -0.14 0.09 0.02 -0.04 1.46 1.40 2kwdA10 LYS 28 HD2 -0.09 0.01 0.03 -0.04 1.69 1.60 2kwdA10 LYS 28 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 2kwdA10 LYS 28 HE2 -0.07 0.03 -0.06 -0.04 2.99 2.85 2kwdA10 LYS 28 HE3 -0.08 -0.07 -0.17 -0.04 2.99 2.63 2kwdA10 VAL 29 H -0.30 0.29 -0.39 -0.55 8.24 7.29 2kwdA10 VAL 29 HA -0.15 0.09 0.44 -0.75 4.13 3.76 2kwdA10 VAL 29 HB -0.77 0.08 0.07 -0.04 2.12 1.47 2kwdA10 VAL 29 HG13 -0.26 0.00 -0.06 -0.04 0.97 0.61 2kwdA10 VAL 29 HG23 -0.25 0.04 0.03 -0.04 0.95 0.73 2kwdA10 PHE 30 H -0.51 0.37 -0.09 -0.55 8.34 7.55 2kwdA10 PHE 30 HA 0.06 0.06 0.33 -0.75 4.62 4.31 2kwdA10 PHE 30 HB2 -0.23 -0.01 0.08 -0.04 3.15 2.95 2kwdA10 PHE 30 HB3 0.16 -0.02 -0.09 -0.04 3.06 3.07 2kwdA10 PHE 30 HD2 -0.41 -0.04 -0.22 -0.04 7.28 6.56 2kwdA10 PHE 30 HE2 -0.17 -0.03 -0.24 -0.04 7.38 6.89 2kwdA10 PHE 30 HZ -0.02 -0.04 -0.27 -0.04 7.32 6.95 2kwdA10 LYS 31 H -0.13 1.01 -0.03 -0.55 8.42 8.71 2kwdA10 LYS 31 HA -0.23 0.07 0.49 -0.75 4.32 3.89 2kwdA10 LYS 31 HB2 -0.36 0.21 0.05 -0.04 1.87 1.72 2kwdA10 LYS 31 HB3 -0.36 -0.00 -0.05 -0.04 1.79 1.33 2kwdA10 LYS 31 HG2 -1.69 0.02 -0.01 -0.04 1.46 -0.27 2kwdA10 LYS 31 HG3 -1.82 -0.05 -0.06 -0.04 1.46 -0.51 2kwdA10 LYS 31 HD2 -0.55 -0.06 -0.07 -0.04 1.69 0.97 2kwdA10 LYS 31 HD3 -0.46 0.01 -0.09 -0.04 1.68 1.10 2kwdA10 LYS 31 HE2 -1.33 0.03 -0.05 -0.04 2.99 1.60 2kwdA10 LYS 31 HE3 -0.43 -0.03 -0.07 -0.04 2.99 2.41 2kwdA10 GLN 32 H -0.05 0.39 -0.28 -0.55 8.47 7.98 2kwdA10 GLN 32 HA -0.01 0.04 0.49 -0.75 4.36 4.12 2kwdA10 GLN 32 HB2 -0.06 0.05 0.17 -0.04 2.15 2.27 2kwdA10 GLN 32 HB3 -0.02 0.09 0.15 -0.04 2.02 2.20 2kwdA10 GLN 32 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.29 2kwdA10 GLN 32 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 2kwdA10 GLN 32 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 2kwdA10 GLN 32 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2kwdA10 TYR 33 H 0.17 0.47 -0.27 -0.55 8.29 8.12 2kwdA10 TYR 33 HA 0.02 0.01 0.42 -0.75 4.56 4.26 2kwdA10 TYR 33 HB2 -0.00 -0.00 0.07 -0.04 3.06 3.08 2kwdA10 TYR 33 HB3 0.11 0.00 0.22 -0.04 2.98 3.27 2kwdA10 TYR 33 HD2 0.12 0.05 -0.12 -0.04 7.15 7.15 2kwdA10 TYR 33 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 2kwdA10 ALA 34 H 0.29 0.45 -0.35 -0.55 8.40 8.24 2kwdA10 ALA 34 HA 0.08 -0.03 0.36 -0.75 4.34 3.99 2kwdA10 ALA 34 HB3 0.43 0.08 0.12 -0.04 1.41 2.01 2kwdA10 ASN 35 H 0.05 0.32 -0.46 -0.55 8.53 7.89 2kwdA10 ASN 35 HA 0.02 0.03 0.32 -0.75 4.76 4.38 2kwdA10 ASN 35 HB2 0.02 0.06 0.11 -0.04 2.88 3.03 2kwdA10 ASN 35 HB3 -0.01 0.07 0.04 -0.04 2.79 2.84 2kwdA10 ASN 35 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2kwdA10 ASN 35 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.65 2kwdA10 ASP 36 H -0.09 0.30 -0.20 -0.55 8.40 7.86 2kwdA10 ASP 36 HA -0.07 0.02 0.39 -0.75 4.63 4.22 2kwdA10 ASP 36 HB2 -0.23 0.08 0.02 -0.04 2.71 2.55 2kwdA10 ASP 36 HB3 -0.07 -0.05 0.09 -0.04 2.70 2.62 2kwdA10 ASN 37 H -0.27 0.26 -0.59 -0.55 8.53 7.38 2kwdA10 ASN 37 HA -0.19 0.10 0.65 -0.75 4.76 4.56 2kwdA10 ASN 37 HB2 -0.53 0.18 0.10 -0.04 2.88 2.59 2kwdA10 ASN 37 HB3 -0.12 -0.14 -0.01 -0.04 2.79 2.47 2kwdA10 ASN 37 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.81 2kwdA10 ASN 37 HD22 -0.62 0.04 -0.23 -0.04 7.74 6.88 2kwdA10 GLY 38 H -0.06 0.47 -0.13 -0.55 8.43 8.17 2kwdA10 GLY 38 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 2kwdA10 GLY 38 HA3 -0.02 0.12 0.76 -0.51 4.01 4.36 2kwdA10 VAL 39 H -0.01 0.21 -0.17 -0.55 8.24 7.72 2kwdA10 VAL 39 HA -0.00 0.07 0.86 -0.75 4.13 4.31 2kwdA10 VAL 39 HB -0.01 -0.13 -0.00 -0.04 2.12 1.93 2kwdA10 VAL 39 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 2kwdA10 VAL 39 HG23 -0.07 -0.02 -0.25 -0.04 0.95 0.57 2kwdA10 ASP 40 H 0.02 0.25 0.04 -0.55 8.40 8.16 2kwdA10 ASP 40 HA 0.20 0.14 0.78 -0.75 4.63 4.99 2kwdA10 ASP 40 HB2 0.10 0.02 -0.24 -0.04 2.71 2.55 2kwdA10 ASP 40 HB3 0.08 0.00 0.09 -0.04 2.70 2.83 2kwdA10 GLY 41 H -0.08 0.16 -0.10 -0.55 8.43 7.86 2kwdA10 GLY 41 HA2 0.01 0.18 0.68 -0.51 4.01 4.38 2kwdA10 GLY 41 HA3 -0.11 -0.00 -0.32 -0.51 4.01 3.07 2kwdA10 GLU 42 H -0.08 0.80 0.36 -0.55 8.60 9.13 2kwdA10 GLU 42 HA 0.14 0.08 0.60 -0.75 4.29 4.36 2kwdA10 GLU 42 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2kwdA10 GLU 42 HB3 0.05 -0.00 0.16 -0.04 1.99 2.16 2kwdA10 GLU 42 HG2 -0.03 0.25 0.27 -0.04 2.34 2.79 2kwdA10 GLU 42 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 2kwdA10 TRP 43 H 0.31 0.16 0.26 -0.55 7.97 8.16 2kwdA10 TRP 43 HA 0.07 0.29 1.07 -0.75 4.62 5.29 2kwdA10 TRP 43 HB2 0.07 -0.03 0.08 -0.04 3.23 3.31 2kwdA10 TRP 43 HB3 0.13 -0.01 -0.11 -0.04 3.23 3.20 2kwdA10 TRP 43 HD1 0.04 0.02 0.02 -0.04 7.22 7.27 2kwdA10 TRP 43 HE1 0.04 -0.01 -0.01 -0.04 10.20 10.18 2kwdA10 TRP 43 HE3 0.20 0.02 -0.09 -0.04 7.59 7.67 2kwdA10 TRP 43 HZ2 0.07 0.07 0.02 -0.04 7.44 7.56 2kwdA10 TRP 43 HZ3 0.07 -0.06 -0.18 -0.04 7.13 6.92 2kwdA10 TRP 43 HH2 0.12 0.10 -0.22 -0.04 7.19 7.15 2kwdA10 THR 44 H 0.25 0.43 0.35 -0.55 8.28 8.77 2kwdA10 THR 44 HA 0.14 0.17 0.88 -0.75 4.39 4.83 2kwdA10 THR 44 HB 0.04 0.05 -0.06 -0.04 4.32 4.31 2kwdA10 THR 44 HG23 0.03 -0.01 0.06 -0.04 1.22 1.25 2kwdA10 TYR 45 H 0.00 0.22 0.13 -0.55 8.29 8.10 2kwdA10 TYR 45 HA -0.56 0.16 0.94 -0.75 4.56 4.35 2kwdA10 TYR 45 HB2 -0.50 0.07 -0.13 -0.04 3.06 2.46 2kwdA10 TYR 45 HB3 -0.19 -0.01 0.00 -0.04 2.98 2.74 2kwdA10 TYR 45 HD2 -1.09 0.01 -0.21 -0.04 7.15 5.82 2kwdA10 TYR 45 HE2 0.01 0.01 -0.14 -0.04 6.85 6.69 2kwdA10 ASP 46 H -0.28 1.04 0.26 -0.55 8.40 8.88 2kwdA10 ASP 46 HA -0.42 0.11 0.92 -0.75 4.63 4.48 2kwdA10 ASP 46 HB2 -0.12 0.18 0.16 -0.04 2.71 2.89 2kwdA10 ASP 46 HB3 -0.10 -0.24 0.26 -0.04 2.70 2.58 2kwdA10 ASP 47 H -0.62 0.34 0.28 -0.55 8.40 7.86 2kwdA10 ASP 47 HA -0.23 0.18 0.79 -0.75 4.63 4.61 2kwdA10 ASP 47 HB2 -0.57 0.03 0.05 -0.04 2.71 2.18 2kwdA10 ASP 47 HB3 -0.16 0.06 0.00 -0.04 2.70 2.56 2kwdA10 ALA 48 H -0.24 -0.05 0.01 -0.55 8.40 7.57 2kwdA10 ALA 48 HA -0.06 0.19 0.54 -0.75 4.34 4.27 2kwdA10 ALA 48 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 2kwdA10 THR 49 H -0.08 -0.14 -0.28 -0.55 8.28 7.23 2kwdA10 THR 49 HA -0.01 0.23 0.66 -0.75 4.39 4.53 2kwdA10 THR 49 HB 0.00 0.07 0.03 -0.04 4.32 4.38 2kwdA10 THR 49 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 2kwdA10 LYS 50 H 0.02 -0.16 -0.28 -0.55 8.42 7.45 2kwdA10 LYS 50 HA 0.53 0.01 0.43 -0.75 4.32 4.54 2kwdA10 LYS 50 HB2 0.03 0.20 0.36 -0.04 1.87 2.41 2kwdA10 LYS 50 HB3 -0.12 0.01 0.21 -0.04 1.79 1.84 2kwdA10 LYS 50 HG2 0.03 -0.15 -0.60 -0.04 1.46 0.70 2kwdA10 LYS 50 HG3 -0.09 0.03 -0.10 -0.04 1.46 1.26 2kwdA10 LYS 50 HD2 -0.07 0.01 -0.08 -0.04 1.69 1.51 2kwdA10 LYS 50 HD3 0.32 -0.08 0.02 -0.04 1.68 1.90 2kwdA10 LYS 50 HE2 0.05 0.06 -0.10 -0.04 2.99 2.96 2kwdA10 LYS 50 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2kwdA10 THR 51 H 0.06 0.37 0.20 -0.55 8.28 8.36 2kwdA10 THR 51 HA 0.27 0.18 1.05 -0.75 4.39 5.13 2kwdA10 THR 51 HB 0.02 -0.16 0.02 -0.04 4.32 4.16 2kwdA10 THR 51 HG23 0.05 0.04 -0.09 -0.04 1.22 1.19 2kwdA10 PHE 52 H 0.41 0.83 0.34 -0.55 8.34 9.37 2kwdA10 PHE 52 HA 0.22 0.11 0.94 -0.75 4.62 5.13 2kwdA10 PHE 52 HB2 -0.09 -0.02 0.00 -0.04 3.15 3.00 2kwdA10 PHE 52 HB3 0.25 0.04 0.03 -0.04 3.06 3.34 2kwdA10 PHE 52 HD2 0.19 0.04 -0.14 -0.04 7.28 7.33 2kwdA10 PHE 52 HE2 -0.31 0.01 -0.15 -0.04 7.38 6.89 2kwdA10 PHE 52 HZ -1.37 0.06 -0.14 -0.04 7.32 5.83 2kwdA10 THR 53 H 0.21 0.41 0.27 -0.55 8.28 8.63 2kwdA10 THR 53 HA -0.05 0.16 0.86 -0.75 4.39 4.60 2kwdA10 THR 53 HB -0.06 0.08 -0.00 -0.04 4.32 4.29 2kwdA10 THR 53 HG23 0.00 0.04 -0.24 -0.04 1.22 0.98 2kwdA10 VAL 54 H -0.32 0.37 0.22 -0.55 8.24 7.96 2kwdA10 VAL 54 HA -0.86 0.40 1.08 -0.75 4.13 4.00 2kwdA10 VAL 54 HB -2.78 -0.05 -0.05 -0.04 2.12 -0.80 2kwdA10 VAL 54 HG13 -0.37 0.03 0.03 -0.04 0.97 0.62 2kwdA10 VAL 54 HG23 -0.99 0.07 -0.25 -0.04 0.95 -0.26 2kwdA10 THR 55 H -0.35 0.66 0.23 -0.55 8.28 8.28 2kwdA10 THR 55 HA -0.15 0.50 1.00 -0.75 4.39 5.00 2kwdA10 THR 55 HB -0.12 -0.00 -0.10 -0.04 4.32 4.06 2kwdA10 THR 55 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.12 2kwdA10 GLU 56 H -0.08 0.31 0.07 -0.55 8.60 8.35 2kwdA10 GLU 56 HA -0.04 0.16 0.80 -0.75 4.29 4.45 2kwdA10 GLU 56 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 2kwdA10 GLU 56 HB3 -0.03 0.23 -0.29 -0.04 1.99 1.85 2kwdA10 GLU 56 HG2 -0.08 0.07 -0.07 -0.04 2.34 2.22 2kwdA10 GLU 56 HG3 -0.04 0.02 0.05 -0.04 2.34 2.32