============================================================================= 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 57.064 -6.475 97.134 -99.200 -91.000 PHE 30 1.000 54.400 -13.127 94.185 -99.200 -91.000 TYR 33 0.840 51.495 -19.713 92.033 -99.200 -91.000 TRP 43 1.040 63.143 -18.572 92.138 -99.200 -91.000 TRP6 43 1.020 60.937 -17.712 92.136 -99.200 -91.000 TYR 45 0.840 62.650 -7.904 95.053 -99.200 -91.000 PHE 52 1.000 60.312 -10.761 94.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kwdA8 MET 1 HA -0.06 -0.06 0.17 -0.75 4.52 3.82 2kwdA8 MET 1 HB2 -0.09 -0.03 0.09 -0.04 2.15 2.09 2kwdA8 MET 1 HB3 -0.05 -0.00 0.08 -0.04 2.03 2.02 2kwdA8 MET 1 HG2 -0.61 0.01 -0.36 -0.04 2.63 1.63 2kwdA8 MET 1 HG3 -0.38 0.05 -0.02 -0.04 2.56 2.17 2kwdA8 MET 1 HE3 0.14 0.00 -0.02 -0.04 2.10 2.19 2kwdA8 GLN 2 H -0.19 0.15 0.16 -0.55 8.47 8.05 2kwdA8 GLN 2 HA -0.06 0.25 1.17 -0.75 4.36 4.97 2kwdA8 GLN 2 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.10 2kwdA8 GLN 2 HB3 0.02 0.01 -0.03 -0.04 2.02 1.98 2kwdA8 GLN 2 HG2 0.02 0.00 -0.14 -0.04 2.40 2.24 2kwdA8 GLN 2 HG3 -0.02 -0.04 -0.38 -0.04 2.39 1.91 2kwdA8 GLN 2 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.86 2kwdA8 GLN 2 HE22 0.01 -0.00 -0.09 -0.04 7.69 7.57 2kwdA8 TYR 3 H 0.23 0.55 0.40 -0.55 8.29 8.92 2kwdA8 TYR 3 HA 0.23 0.42 1.03 -0.75 4.56 5.48 2kwdA8 TYR 3 HB2 0.34 -0.06 0.02 -0.04 3.06 3.31 2kwdA8 TYR 3 HB3 0.50 -0.06 -0.08 -0.04 2.98 3.31 2kwdA8 TYR 3 HD2 0.33 0.00 -0.08 -0.04 7.15 7.36 2kwdA8 TYR 3 HE2 0.19 -0.03 -0.26 -0.04 6.85 6.71 2kwdA8 LYS 4 H 0.29 0.60 0.42 -0.55 8.42 9.18 2kwdA8 LYS 4 HA 0.02 0.29 1.24 -0.75 4.32 5.10 2kwdA8 LYS 4 HB2 0.06 0.01 0.01 -0.04 1.87 1.91 2kwdA8 LYS 4 HB3 0.08 -0.00 0.24 -0.04 1.79 2.07 2kwdA8 LYS 4 HG2 0.01 -0.05 -0.30 -0.04 1.46 1.08 2kwdA8 LYS 4 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 2kwdA8 LYS 4 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2kwdA8 LYS 4 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 2kwdA8 LYS 4 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2kwdA8 LYS 4 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2kwdA8 LEU 5 H -0.30 0.97 0.38 -0.55 8.37 8.88 2kwdA8 LEU 5 HA -0.02 0.25 1.00 -0.75 4.35 4.83 2kwdA8 LEU 5 HB2 -1.10 -0.07 -0.10 -0.04 1.64 0.34 2kwdA8 LEU 5 HB3 -0.67 -0.03 0.03 -0.04 1.64 0.92 2kwdA8 LEU 5 HG 0.10 -0.05 -0.16 -0.04 1.64 1.49 2kwdA8 LEU 5 HD13 0.05 -0.01 -0.47 -0.04 0.93 0.45 2kwdA8 LEU 5 HD23 0.06 0.01 -0.21 -0.04 0.89 0.71 2kwdA8 ILE 6 H 0.00 0.66 0.41 -0.55 8.25 8.77 2kwdA8 ILE 6 HA -0.02 0.14 0.92 -0.75 4.18 4.47 2kwdA8 ILE 6 HB -0.02 -0.08 0.17 -0.04 1.89 1.91 2kwdA8 ILE 6 HG12 0.01 0.13 0.02 -0.04 1.49 1.62 2kwdA8 ILE 6 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.12 2kwdA8 ILE 6 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 2kwdA8 ILE 6 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 2kwdA8 LEU 7 H -0.01 0.52 0.26 -0.55 8.37 8.59 2kwdA8 LEU 7 HA -0.03 0.07 0.66 -0.75 4.35 4.29 2kwdA8 LEU 7 HB2 0.02 -0.29 0.12 -0.04 1.64 1.44 2kwdA8 LEU 7 HB3 0.02 0.18 -0.34 -0.04 1.64 1.46 2kwdA8 LEU 7 HG 0.09 0.01 -0.27 -0.04 1.64 1.42 2kwdA8 LEU 7 HD13 0.07 -0.02 -0.42 -0.04 0.93 0.52 2kwdA8 LEU 7 HD23 0.15 -0.01 -0.22 -0.04 0.89 0.78 2kwdA8 ASN 8 H -0.10 0.28 0.15 -0.55 8.53 8.31 2kwdA8 ASN 8 HA -0.04 0.16 0.85 -0.75 4.76 4.98 2kwdA8 ASN 8 HB2 -0.07 -0.07 0.12 -0.04 2.88 2.82 2kwdA8 ASN 8 HB3 -0.05 0.00 -0.04 -0.04 2.79 2.66 2kwdA8 ASN 8 HD21 -0.11 -0.11 -0.22 -0.04 7.03 6.55 2kwdA8 ASN 8 HD22 -0.16 -0.19 -0.71 -0.04 7.74 6.63 2kwdA8 GLY 9 H -0.03 0.48 -0.06 -0.55 8.43 8.27 2kwdA8 GLY 9 HA2 -0.06 0.07 0.85 -0.51 4.01 4.36 2kwdA8 GLY 9 HA3 -0.04 -0.07 0.33 -0.51 4.01 3.72 2kwdA8 LYS 10 H -0.02 0.15 0.15 -0.55 8.42 8.13 2kwdA8 LYS 10 HA -0.02 0.13 0.47 -0.75 4.32 4.14 2kwdA8 LYS 10 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.98 2kwdA8 LYS 10 HB3 -0.01 0.06 0.12 -0.04 1.79 1.91 2kwdA8 LYS 10 HG2 -0.02 -0.10 0.11 -0.04 1.46 1.41 2kwdA8 LYS 10 HG3 -0.01 0.07 0.18 -0.04 1.46 1.65 2kwdA8 LYS 10 HD2 -0.01 0.04 0.07 -0.04 1.69 1.76 2kwdA8 LYS 10 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 2kwdA8 LYS 10 HE2 -0.01 -0.07 0.06 -0.04 2.99 2.94 2kwdA8 LYS 10 HE3 -0.01 0.05 0.09 -0.04 2.99 3.08 2kwdA8 THR 11 H -0.01 -0.05 0.01 -0.55 8.28 7.68 2kwdA8 THR 11 HA -0.01 0.28 0.76 -0.75 4.39 4.67 2kwdA8 THR 11 HB -0.00 0.02 -0.02 -0.04 4.32 4.28 2kwdA8 THR 11 HG23 -0.00 0.03 0.08 -0.04 1.22 1.28 2kwdA8 LEU 12 H -0.01 -0.16 -0.12 -0.55 8.37 7.54 2kwdA8 LEU 12 HA 0.01 0.21 0.68 -0.75 4.35 4.50 2kwdA8 LEU 12 HB2 -0.01 -0.10 0.01 -0.04 1.64 1.50 2kwdA8 LEU 12 HB3 0.02 -0.01 -0.12 -0.04 1.64 1.50 2kwdA8 LEU 12 HG 0.00 0.03 -0.12 -0.04 1.64 1.51 2kwdA8 LEU 12 HD13 -0.00 0.00 -0.19 -0.04 0.93 0.70 2kwdA8 LEU 12 HD23 0.05 0.01 -0.06 -0.04 0.89 0.86 2kwdA8 LYS 13 H 0.01 0.30 0.16 -0.55 8.42 8.34 2kwdA8 LYS 13 HA 0.00 0.30 0.78 -0.75 4.32 4.65 2kwdA8 LYS 13 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 2kwdA8 LYS 13 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.73 2kwdA8 LYS 13 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2kwdA8 LYS 13 HG3 -0.01 0.10 -0.22 -0.04 1.46 1.28 2kwdA8 LYS 13 HD2 -0.00 0.05 -0.62 -0.04 1.69 1.07 2kwdA8 LYS 13 HD3 -0.01 0.00 -0.17 -0.04 1.68 1.46 2kwdA8 LYS 13 HE2 -0.01 0.26 -0.38 -0.04 2.99 2.81 2kwdA8 LYS 13 HE3 -0.02 0.01 -0.19 -0.04 2.99 2.75 2kwdA8 GLY 14 H 0.01 0.35 0.29 -0.55 8.43 8.53 2kwdA8 GLY 14 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 2kwdA8 GLY 14 HA3 0.02 0.07 0.45 -0.51 4.01 4.05 2kwdA8 GLU 15 H 0.02 0.19 0.21 -0.55 8.60 8.47 2kwdA8 GLU 15 HA -0.00 0.21 1.09 -0.75 4.29 4.84 2kwdA8 GLU 15 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 2kwdA8 GLU 15 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 2kwdA8 GLU 15 HG2 0.01 -0.14 -0.25 -0.04 2.34 1.92 2kwdA8 GLU 15 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 2kwdA8 THR 16 H -0.03 0.42 0.33 -0.55 8.28 8.46 2kwdA8 THR 16 HA 0.03 0.11 0.79 -0.75 4.39 4.57 2kwdA8 THR 16 HB -0.04 -0.07 -0.04 -0.04 4.32 4.13 2kwdA8 THR 16 HG23 -0.05 0.04 -0.00 -0.04 1.22 1.17 2kwdA8 THR 17 H 0.13 0.25 0.23 -0.55 8.28 8.34 2kwdA8 THR 17 HA 0.20 0.30 1.01 -0.75 4.39 5.15 2kwdA8 THR 17 HB 0.08 -0.03 -0.03 -0.04 4.32 4.30 2kwdA8 THR 17 HG23 0.10 -0.04 0.02 -0.04 1.22 1.26 2kwdA8 THR 18 H 0.33 0.56 0.39 -0.55 8.28 9.00 2kwdA8 THR 18 HA 0.07 0.11 0.67 -0.75 4.39 4.48 2kwdA8 THR 18 HB -0.15 0.04 -0.22 -0.04 4.32 3.95 2kwdA8 THR 18 HG23 0.08 0.01 -0.11 -0.04 1.22 1.16 2kwdA8 GLU 19 H 0.04 0.15 0.18 -0.55 8.60 8.43 2kwdA8 GLU 19 HA 0.06 0.32 1.02 -0.75 4.29 4.94 2kwdA8 GLU 19 HB2 0.03 -0.05 0.06 -0.04 2.09 2.08 2kwdA8 GLU 19 HB3 0.02 -0.06 0.19 -0.04 1.99 2.10 2kwdA8 GLU 19 HG2 0.01 -0.09 -0.03 -0.04 2.34 2.19 2kwdA8 GLU 19 HG3 0.03 0.18 -0.07 -0.04 2.34 2.43 2kwdA8 ALA 20 H 0.14 0.75 0.32 -0.55 8.40 9.06 2kwdA8 ALA 20 HA 0.08 0.06 0.67 -0.75 4.34 4.40 2kwdA8 ALA 20 HB3 0.17 0.01 -0.13 -0.04 1.41 1.41 2kwdA8 VAL 21 H 0.08 0.05 0.16 -0.55 8.24 7.98 2kwdA8 VAL 21 HA 0.09 0.27 0.63 -0.75 4.13 4.37 2kwdA8 VAL 21 HB 0.04 0.07 0.09 -0.04 2.12 2.28 2kwdA8 VAL 21 HG13 0.03 -0.06 0.13 -0.04 0.97 1.03 2kwdA8 VAL 21 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.83 2kwdA8 ASP 22 H 0.08 -0.01 0.06 -0.55 8.40 7.98 2kwdA8 ASP 22 HA 0.12 0.27 0.87 -0.75 4.63 5.14 2kwdA8 ASP 22 HB2 0.02 0.13 0.02 -0.04 2.71 2.84 2kwdA8 ASP 22 HB3 -0.02 -0.14 0.03 -0.04 2.70 2.52 2kwdA8 ALA 23 H 0.05 0.21 0.14 -0.55 8.40 8.24 2kwdA8 ALA 23 HA -1.15 0.19 0.41 -0.75 4.34 3.04 2kwdA8 ALA 23 HB3 -0.15 0.04 0.03 -0.04 1.41 1.28 2kwdA8 ALA 24 H -0.10 0.11 -0.00 -0.55 8.40 7.86 2kwdA8 ALA 24 HA -0.14 0.12 0.34 -0.75 4.34 3.90 2kwdA8 ALA 24 HB3 -0.06 0.04 0.04 -0.04 1.41 1.39 2kwdA8 THR 25 H -0.13 0.04 -0.43 -0.55 8.28 7.21 2kwdA8 THR 25 HA -0.13 0.11 0.40 -0.75 4.39 4.02 2kwdA8 THR 25 HB -0.06 -0.05 0.05 -0.04 4.32 4.22 2kwdA8 THR 25 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.08 2kwdA8 ALA 26 H -0.32 0.26 -0.47 -0.55 8.40 7.32 2kwdA8 ALA 26 HA -0.27 0.08 0.37 -0.75 4.34 3.77 2kwdA8 ALA 26 HB3 -0.39 0.06 -0.01 -0.04 1.41 1.03 2kwdA8 GLU 27 H -0.39 0.38 -0.30 -0.55 8.60 7.74 2kwdA8 GLU 27 HA -0.32 0.01 0.38 -0.75 4.29 3.61 2kwdA8 GLU 27 HB2 -0.41 -0.02 0.01 -0.04 2.09 1.62 2kwdA8 GLU 27 HB3 -0.37 0.09 0.08 -0.04 1.99 1.75 2kwdA8 GLU 27 HG2 -0.22 0.23 -0.08 -0.04 2.34 2.22 2kwdA8 GLU 27 HG3 -0.30 -0.08 -0.34 -0.04 2.34 1.58 2kwdA8 LYS 28 H -0.24 0.31 -0.41 -0.55 8.42 7.53 2kwdA8 LYS 28 HA -0.17 0.03 0.31 -0.75 4.32 3.73 2kwdA8 LYS 28 HB2 -0.17 0.20 0.11 -0.04 1.87 1.97 2kwdA8 LYS 28 HB3 -0.12 -0.01 -0.01 -0.04 1.79 1.61 2kwdA8 LYS 28 HG2 -0.13 -0.03 0.02 -0.04 1.46 1.29 2kwdA8 LYS 28 HG3 -0.15 0.17 0.13 -0.04 1.46 1.57 2kwdA8 LYS 28 HD2 -0.10 0.02 0.05 -0.04 1.69 1.61 2kwdA8 LYS 28 HD3 -0.09 0.01 -0.00 -0.04 1.68 1.56 2kwdA8 LYS 28 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.84 2kwdA8 LYS 28 HE3 -0.09 -0.05 -0.17 -0.04 2.99 2.64 2kwdA8 VAL 29 H -0.31 0.27 -0.38 -0.55 8.24 7.27 2kwdA8 VAL 29 HA -0.15 0.09 0.44 -0.75 4.13 3.76 2kwdA8 VAL 29 HB -0.75 0.08 0.07 -0.04 2.12 1.47 2kwdA8 VAL 29 HG13 -0.25 0.00 -0.07 -0.04 0.97 0.61 2kwdA8 VAL 29 HG23 -0.25 0.03 0.03 -0.04 0.95 0.72 2kwdA8 PHE 30 H -0.51 0.36 -0.08 -0.55 8.34 7.55 2kwdA8 PHE 30 HA 0.09 0.06 0.34 -0.75 4.62 4.35 2kwdA8 PHE 30 HB2 -0.23 -0.01 0.07 -0.04 3.15 2.94 2kwdA8 PHE 30 HB3 0.15 -0.01 -0.09 -0.04 3.06 3.07 2kwdA8 PHE 30 HD2 -0.33 -0.05 -0.23 -0.04 7.28 6.63 2kwdA8 PHE 30 HE2 -0.11 -0.03 -0.22 -0.04 7.38 6.98 2kwdA8 PHE 30 HZ 0.01 -0.06 -0.31 -0.04 7.32 6.92 2kwdA8 LYS 31 H -0.13 0.97 -0.03 -0.55 8.42 8.67 2kwdA8 LYS 31 HA -0.23 0.06 0.48 -0.75 4.32 3.88 2kwdA8 LYS 31 HB2 -0.39 0.22 0.05 -0.04 1.87 1.71 2kwdA8 LYS 31 HB3 -0.39 -0.00 -0.06 -0.04 1.79 1.29 2kwdA8 LYS 31 HG2 -1.86 0.02 -0.01 -0.04 1.46 -0.43 2kwdA8 LYS 31 HG3 -1.91 -0.06 -0.05 -0.04 1.46 -0.60 2kwdA8 LYS 31 HD2 -0.59 -0.07 -0.07 -0.04 1.69 0.92 2kwdA8 LYS 31 HD3 -0.49 0.02 -0.09 -0.04 1.68 1.07 2kwdA8 LYS 31 HE2 -1.34 0.03 -0.05 -0.04 2.99 1.59 2kwdA8 LYS 31 HE3 -0.44 -0.03 -0.08 -0.04 2.99 2.40 2kwdA8 GLN 32 H -0.06 0.39 -0.28 -0.55 8.47 7.98 2kwdA8 GLN 32 HA -0.01 0.04 0.48 -0.75 4.36 4.11 2kwdA8 GLN 32 HB2 -0.06 0.07 0.18 -0.04 2.15 2.29 2kwdA8 GLN 32 HB3 -0.01 0.09 0.15 -0.04 2.02 2.20 2kwdA8 GLN 32 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 2kwdA8 GLN 32 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 2kwdA8 GLN 32 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2kwdA8 GLN 32 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2kwdA8 TYR 33 H 0.17 0.43 -0.31 -0.55 8.29 8.04 2kwdA8 TYR 33 HA 0.03 0.02 0.43 -0.75 4.56 4.29 2kwdA8 TYR 33 HB2 0.01 0.01 0.07 -0.04 3.06 3.10 2kwdA8 TYR 33 HB3 0.12 0.00 0.23 -0.04 2.98 3.28 2kwdA8 TYR 33 HD2 0.12 0.04 -0.10 -0.04 7.15 7.17 2kwdA8 TYR 33 HE2 0.07 -0.00 -0.10 -0.04 6.85 6.78 2kwdA8 ALA 34 H 0.30 0.56 -0.21 -0.55 8.40 8.50 2kwdA8 ALA 34 HA 0.00 -0.06 0.39 -0.75 4.34 3.92 2kwdA8 ALA 34 HB3 0.46 0.04 0.17 -0.04 1.41 2.04 2kwdA8 ASN 35 H 0.06 0.31 -0.45 -0.55 8.53 7.91 2kwdA8 ASN 35 HA 0.03 0.03 0.35 -0.75 4.76 4.41 2kwdA8 ASN 35 HB2 0.04 0.07 0.09 -0.04 2.88 3.04 2kwdA8 ASN 35 HB3 0.00 0.08 0.03 -0.04 2.79 2.86 2kwdA8 ASN 35 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.98 2kwdA8 ASN 35 HD22 0.06 -0.02 -0.05 -0.04 7.74 7.69 2kwdA8 ASP 36 H -0.06 0.38 -0.14 -0.55 8.40 8.03 2kwdA8 ASP 36 HA -0.05 0.03 0.39 -0.75 4.63 4.25 2kwdA8 ASP 36 HB2 -0.10 0.03 0.05 -0.04 2.71 2.64 2kwdA8 ASP 36 HB3 -0.04 -0.06 0.08 -0.04 2.70 2.65 2kwdA8 ASN 37 H -0.31 0.45 -0.33 -0.55 8.53 7.78 2kwdA8 ASN 37 HA -0.17 0.12 0.68 -0.75 4.76 4.63 2kwdA8 ASN 37 HB2 -0.24 -0.07 0.05 -0.04 2.88 2.57 2kwdA8 ASN 37 HB3 -1.09 0.03 0.02 -0.04 2.79 1.71 2kwdA8 ASN 37 HD21 -0.09 -0.03 -0.12 -0.04 7.03 6.75 2kwdA8 ASN 37 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.64 2kwdA8 GLY 38 H -0.10 0.34 -0.21 -0.55 8.43 7.92 2kwdA8 GLY 38 HA2 -0.03 0.05 0.26 -0.51 4.01 3.78 2kwdA8 GLY 38 HA3 -0.04 0.13 0.83 -0.51 4.01 4.42 2kwdA8 VAL 39 H -0.05 0.30 0.10 -0.55 8.24 8.04 2kwdA8 VAL 39 HA -0.01 0.06 0.95 -0.75 4.13 4.38 2kwdA8 VAL 39 HB -0.02 -0.14 -0.02 -0.04 2.12 1.89 2kwdA8 VAL 39 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 2kwdA8 VAL 39 HG23 -0.07 -0.01 -0.25 -0.04 0.95 0.57 2kwdA8 ASP 40 H 0.01 0.21 0.01 -0.55 8.40 8.09 2kwdA8 ASP 40 HA 0.19 0.14 0.76 -0.75 4.63 4.96 2kwdA8 ASP 40 HB2 0.08 0.03 -0.22 -0.04 2.71 2.56 2kwdA8 ASP 40 HB3 0.07 -0.01 0.09 -0.04 2.70 2.82 2kwdA8 GLY 41 H -0.06 0.16 -0.10 -0.55 8.43 7.89 2kwdA8 GLY 41 HA2 0.01 0.17 0.69 -0.51 4.01 4.37 2kwdA8 GLY 41 HA3 -0.12 0.01 -0.31 -0.51 4.01 3.07 2kwdA8 GLU 42 H -0.09 0.83 0.36 -0.55 8.60 9.15 2kwdA8 GLU 42 HA 0.14 0.07 0.59 -0.75 4.29 4.34 2kwdA8 GLU 42 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 2kwdA8 GLU 42 HB3 0.05 -0.01 0.17 -0.04 1.99 2.16 2kwdA8 GLU 42 HG2 0.03 -0.04 0.09 -0.04 2.34 2.38 2kwdA8 GLU 42 HG3 -0.03 0.28 0.28 -0.04 2.34 2.82 2kwdA8 TRP 43 H 0.31 0.16 0.26 -0.55 7.97 8.15 2kwdA8 TRP 43 HA 0.08 0.30 1.06 -0.75 4.62 5.31 2kwdA8 TRP 43 HB2 0.08 -0.04 0.07 -0.04 3.23 3.30 2kwdA8 TRP 43 HB3 0.14 -0.00 -0.10 -0.04 3.23 3.22 2kwdA8 TRP 43 HD1 0.04 0.00 0.02 -0.04 7.22 7.25 2kwdA8 TRP 43 HE1 0.04 -0.01 -0.01 -0.04 10.20 10.18 2kwdA8 TRP 43 HE3 0.21 0.02 -0.09 -0.04 7.59 7.69 2kwdA8 TRP 43 HZ2 0.06 0.06 0.03 -0.04 7.44 7.55 2kwdA8 TRP 43 HZ3 0.07 -0.06 -0.18 -0.04 7.13 6.91 2kwdA8 TRP 43 HH2 0.11 0.09 -0.23 -0.04 7.19 7.13 2kwdA8 THR 44 H 0.28 0.40 0.35 -0.55 8.28 8.77 2kwdA8 THR 44 HA 0.15 0.18 0.87 -0.75 4.39 4.83 2kwdA8 THR 44 HB 0.06 0.06 -0.06 -0.04 4.32 4.33 2kwdA8 THR 44 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 2kwdA8 TYR 45 H 0.02 0.22 0.13 -0.55 8.29 8.12 2kwdA8 TYR 45 HA -0.51 0.16 0.94 -0.75 4.56 4.39 2kwdA8 TYR 45 HB2 -0.35 0.07 -0.14 -0.04 3.06 2.60 2kwdA8 TYR 45 HB3 -0.16 -0.01 0.01 -0.04 2.98 2.78 2kwdA8 TYR 45 HD2 -1.16 0.01 -0.20 -0.04 7.15 5.77 2kwdA8 TYR 45 HE2 -0.00 -0.00 -0.14 -0.04 6.85 6.67 2kwdA8 ASP 46 H -0.33 0.97 0.25 -0.55 8.40 8.74 2kwdA8 ASP 46 HA -0.43 0.11 0.91 -0.75 4.63 4.47 2kwdA8 ASP 46 HB2 -0.14 0.17 0.17 -0.04 2.71 2.86 2kwdA8 ASP 46 HB3 -0.14 -0.26 0.29 -0.04 2.70 2.55 2kwdA8 ASP 47 H -0.60 0.34 0.29 -0.55 8.40 7.88 2kwdA8 ASP 47 HA -0.29 0.18 0.82 -0.75 4.63 4.57 2kwdA8 ASP 47 HB2 -0.46 0.03 0.05 -0.04 2.71 2.29 2kwdA8 ASP 47 HB3 -0.14 0.06 0.01 -0.04 2.70 2.59 2kwdA8 ALA 48 H -0.25 -0.05 0.03 -0.55 8.40 7.58 2kwdA8 ALA 48 HA -0.06 0.20 0.55 -0.75 4.34 4.27 2kwdA8 ALA 48 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 2kwdA8 THR 49 H -0.11 -0.15 -0.27 -0.55 8.28 7.20 2kwdA8 THR 49 HA -0.02 0.24 0.67 -0.75 4.39 4.52 2kwdA8 THR 49 HB -0.01 0.07 0.03 -0.04 4.32 4.36 2kwdA8 THR 49 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 2kwdA8 LYS 50 H -0.04 -0.19 -0.30 -0.55 8.42 7.33 2kwdA8 LYS 50 HA 0.41 0.02 0.45 -0.75 4.32 4.45 2kwdA8 LYS 50 HB2 0.01 0.23 0.37 -0.04 1.87 2.44 2kwdA8 LYS 50 HB3 -0.07 -0.04 0.18 -0.04 1.79 1.82 2kwdA8 LYS 50 HG2 0.00 -0.12 -0.62 -0.04 1.46 0.69 2kwdA8 LYS 50 HG3 -0.10 0.02 -0.08 -0.04 1.46 1.26 2kwdA8 LYS 50 HD2 0.18 -0.04 -0.04 -0.04 1.69 1.75 2kwdA8 LYS 50 HD3 0.17 -0.09 0.02 -0.04 1.68 1.74 2kwdA8 LYS 50 HE2 0.04 0.11 -0.07 -0.04 2.99 3.02 2kwdA8 LYS 50 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 2kwdA8 THR 51 H -0.02 0.34 0.21 -0.55 8.28 8.27 2kwdA8 THR 51 HA 0.24 0.21 1.07 -0.75 4.39 5.16 2kwdA8 THR 51 HB 0.00 -0.16 0.03 -0.04 4.32 4.15 2kwdA8 THR 51 HG23 0.05 0.04 -0.09 -0.04 1.22 1.18 2kwdA8 PHE 52 H 0.41 0.84 0.37 -0.55 8.34 9.40 2kwdA8 PHE 52 HA 0.25 0.10 0.92 -0.75 4.62 5.13 2kwdA8 PHE 52 HB2 -0.00 -0.01 0.01 -0.04 3.15 3.10 2kwdA8 PHE 52 HB3 0.31 0.04 0.02 -0.04 3.06 3.38 2kwdA8 PHE 52 HD2 0.22 0.07 -0.13 -0.04 7.28 7.40 2kwdA8 PHE 52 HE2 -0.26 0.01 -0.15 -0.04 7.38 6.94 2kwdA8 PHE 52 HZ -1.25 -0.04 -0.18 -0.04 7.32 5.81 2kwdA8 THR 53 H 0.25 0.37 0.26 -0.55 8.28 8.61 2kwdA8 THR 53 HA -0.03 0.18 0.87 -0.75 4.39 4.66 2kwdA8 THR 53 HB -0.06 0.08 -0.01 -0.04 4.32 4.29 2kwdA8 THR 53 HG23 0.01 0.05 -0.23 -0.04 1.22 1.01 2kwdA8 VAL 54 H -0.32 0.38 0.22 -0.55 8.24 7.97 2kwdA8 VAL 54 HA -0.89 0.42 1.09 -0.75 4.13 4.00 2kwdA8 VAL 54 HB -2.97 -0.05 -0.06 -0.04 2.12 -1.00 2kwdA8 VAL 54 HG13 -0.37 0.02 0.03 -0.04 0.97 0.61 2kwdA8 VAL 54 HG23 -1.02 0.07 -0.26 -0.04 0.95 -0.30 2kwdA8 THR 55 H -0.36 0.63 0.23 -0.55 8.28 8.23 2kwdA8 THR 55 HA -0.15 0.50 1.01 -0.75 4.39 5.00 2kwdA8 THR 55 HB -0.12 -0.02 -0.10 -0.04 4.32 4.04 2kwdA8 THR 55 HG23 -0.07 -0.01 0.02 -0.04 1.22 1.12 2kwdA8 GLU 56 H -0.09 0.29 0.08 -0.55 8.60 8.34 2kwdA8 GLU 56 HA -0.04 0.16 0.80 -0.75 4.29 4.45 2kwdA8 GLU 56 HB2 -0.02 0.04 0.08 -0.04 2.09 2.14 2kwdA8 GLU 56 HB3 -0.03 0.22 -0.30 -0.04 1.99 1.84 2kwdA8 GLU 56 HG2 -0.08 0.07 -0.05 -0.04 2.34 2.24 2kwdA8 GLU 56 HG3 -0.04 0.02 0.06 -0.04 2.34 2.33