============================================================================= 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. PHE 4 1.000 27.708 298.794 217.105 -99.200 -91.000 HIS 5 0.900 31.782 294.740 217.631 -99.200 -91.000 TYR 8 0.840 22.883 297.698 217.762 -99.200 -91.000 PHE 19 1.000 24.231 301.287 200.301 -99.200 -91.000 TRP 24 1.040 29.873 298.920 194.427 -99.200 -91.000 TRP6 24 1.020 31.696 299.630 193.098 -99.200 -91.000 TYR 26 0.840 20.791 302.593 189.489 -99.200 -91.000 TRP 35 1.040 30.647 298.075 182.447 -99.200 -91.000 TRP6 35 1.020 32.098 298.383 184.289 -99.200 -91.000 TRP 48 1.040 36.205 297.083 157.009 -99.200 -91.000 TRP6 48 1.020 37.911 298.253 155.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyrK1 ALA 6 HA -0.01 -0.01 0.22 -0.75 4.34 3.78 2dyrK1 ALA 6 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 2dyrK1 PRO 7 HA -0.01 -0.06 0.43 -0.51 4.44 4.28 2dyrK1 PRO 7 HB2 -0.07 0.01 -0.02 -0.04 2.28 2.16 2dyrK1 PRO 7 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2dyrK1 PRO 7 HG2 -0.04 0.02 0.11 -0.04 2.03 2.08 2dyrK1 PRO 7 HG3 -0.04 0.04 0.07 -0.04 2.03 2.05 2dyrK1 PRO 7 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 2dyrK1 PRO 7 HD3 -0.02 0.13 0.16 -0.04 3.65 3.88 2dyrK1 ASP 8 H 0.00 0.03 0.20 -0.55 8.40 8.08 2dyrK1 ASP 8 HA 0.01 0.30 0.74 -0.75 4.63 4.93 2dyrK1 ASP 8 HB2 0.01 -0.14 0.24 -0.04 2.71 2.78 2dyrK1 ASP 8 HB3 0.04 0.20 0.12 -0.04 2.70 3.01 2dyrK1 PHE 9 H 0.04 0.22 0.17 -0.55 8.34 8.22 2dyrK1 PHE 9 HA 0.01 0.13 0.42 -0.75 4.62 4.43 2dyrK1 PHE 9 HB2 -0.10 0.08 0.17 -0.04 3.15 3.26 2dyrK1 PHE 9 HB3 -0.51 -0.03 0.16 -0.04 3.06 2.64 2dyrK1 PHE 9 HD2 -0.02 0.00 -0.10 -0.04 7.28 7.12 2dyrK1 PHE 9 HE2 -0.05 0.03 -0.05 -0.04 7.38 7.28 2dyrK1 PHE 9 HZ -0.10 0.04 -0.03 -0.04 7.32 7.19 2dyrK1 HIS 10 H -0.43 0.12 -0.11 -0.55 8.41 7.44 2dyrK1 HIS 10 HA 0.11 0.06 0.35 -0.75 4.63 4.40 2dyrK1 HIS 10 HB2 0.07 0.04 0.00 -0.04 3.26 3.33 2dyrK1 HIS 10 HB3 0.08 0.06 0.05 -0.04 3.20 3.35 2dyrK1 HIS 10 HD2 0.08 0.04 0.04 -0.04 6.97 7.09 2dyrK1 HIS 10 HE1 0.07 0.06 -0.01 -0.04 7.75 7.83 2dyrK1 ASP 11 H 0.01 0.08 -0.28 -0.55 8.40 7.66 2dyrK1 ASP 11 HA -0.00 0.09 0.48 -0.75 4.63 4.44 2dyrK1 ASP 11 HB2 -0.06 0.09 0.09 -0.04 2.71 2.79 2dyrK1 ASP 11 HB3 -0.04 0.07 0.04 -0.04 2.70 2.73 2dyrK1 LYS 12 H -0.22 0.43 -0.14 -0.55 8.42 7.93 2dyrK1 LYS 12 HA -0.30 0.09 0.42 -0.75 4.32 3.77 2dyrK1 LYS 12 HB2 -0.88 0.01 0.15 -0.04 1.87 1.11 2dyrK1 LYS 12 HB3 -1.08 -0.02 -0.02 -0.04 1.79 0.62 2dyrK1 LYS 12 HG2 -0.27 -0.02 -0.03 -0.04 1.46 1.10 2dyrK1 LYS 12 HG3 -0.22 0.09 -0.09 -0.04 1.46 1.20 2dyrK1 LYS 12 HD2 -0.22 -0.08 -0.13 -0.04 1.69 1.22 2dyrK1 LYS 12 HD3 -0.31 -0.03 -0.04 -0.04 1.68 1.26 2dyrK1 LYS 12 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 2dyrK1 LYS 12 HE3 -0.08 0.26 -0.11 -0.04 2.99 3.02 2dyrK1 TYR 13 H -0.43 0.76 0.13 -0.55 8.29 8.20 2dyrK1 TYR 13 HA -0.17 0.21 1.00 -0.75 4.56 4.85 2dyrK1 TYR 13 HB2 -0.92 0.05 0.02 -0.04 3.06 2.16 2dyrK1 TYR 13 HB3 -0.31 -0.07 0.12 -0.04 2.98 2.68 2dyrK1 TYR 13 HD2 -0.91 -0.00 0.03 -0.04 7.15 6.23 2dyrK1 TYR 13 HE2 -0.13 0.00 -0.02 -0.04 6.85 6.66 2dyrK1 GLY 14 H -0.03 0.44 -0.11 -0.55 8.43 8.18 2dyrK1 GLY 14 HA2 0.13 -0.03 0.40 -0.51 4.01 4.00 2dyrK1 GLY 14 HA3 0.08 0.24 0.42 -0.51 4.01 4.24 2dyrK1 ASN 15 H 0.01 0.26 -0.10 -0.55 8.53 8.15 2dyrK1 ASN 15 HA 0.03 0.05 0.38 -0.75 4.76 4.46 2dyrK1 ASN 15 HB2 0.00 0.04 0.02 -0.04 2.88 2.89 2dyrK1 ASN 15 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 2dyrK1 ASN 15 HD21 -0.01 0.04 0.05 -0.04 7.03 7.06 2dyrK1 ASN 15 HD22 -0.02 0.06 0.03 -0.04 7.74 7.77 2dyrK1 ALA 16 H 0.03 0.18 -0.32 -0.55 8.40 7.74 2dyrK1 ALA 16 HA 0.03 0.04 0.52 -0.75 4.34 4.18 2dyrK1 ALA 16 HB3 0.05 0.05 0.10 -0.04 1.41 1.56 2dyrK1 VAL 17 H 0.06 0.63 0.02 -0.55 8.24 8.40 2dyrK1 VAL 17 HA 0.05 0.01 0.38 -0.75 4.13 3.81 2dyrK1 VAL 17 HB 0.12 0.11 0.16 -0.04 2.12 2.46 2dyrK1 VAL 17 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 2dyrK1 VAL 17 HG23 0.12 0.02 0.02 -0.04 0.95 1.07 2dyrK1 LEU 18 H 0.06 0.56 -0.14 -0.55 8.37 8.30 2dyrK1 LEU 18 HA 0.05 0.02 0.41 -0.75 4.35 4.09 2dyrK1 LEU 18 HB2 0.05 0.01 0.10 -0.04 1.64 1.75 2dyrK1 LEU 18 HB3 0.04 0.08 0.15 -0.04 1.64 1.86 2dyrK1 LEU 18 HG 0.03 -0.00 -0.18 -0.04 1.64 1.45 2dyrK1 LEU 18 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2dyrK1 LEU 18 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 2dyrK1 ALA 19 H 0.04 0.54 -0.08 -0.55 8.40 8.35 2dyrK1 ALA 19 HA 0.04 0.02 0.47 -0.75 4.34 4.12 2dyrK1 ALA 19 HB3 0.03 0.01 0.17 -0.04 1.41 1.57 2dyrK1 SER 20 H 0.04 0.69 0.08 -0.55 8.46 8.73 2dyrK1 SER 20 HA 0.07 0.03 0.55 -0.75 4.49 4.39 2dyrK1 SER 20 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 2dyrK1 SER 20 HB3 0.03 -0.02 0.11 -0.04 3.93 4.00 2dyrK1 GLY 21 H 0.07 0.42 -0.37 -0.55 8.43 8.01 2dyrK1 GLY 21 HA2 0.14 0.02 0.53 -0.51 4.01 4.19 2dyrK1 GLY 21 HA3 0.10 0.14 0.35 -0.51 4.01 4.08 2dyrK1 ALA 22 H 0.07 0.56 -0.05 -0.55 8.40 8.44 2dyrK1 ALA 22 HA 0.07 -0.00 0.41 -0.75 4.34 4.06 2dyrK1 ALA 22 HB3 0.04 0.03 0.16 -0.04 1.41 1.60 2dyrK1 THR 23 H 0.09 0.53 -0.09 -0.55 8.28 8.26 2dyrK1 THR 23 HA 0.07 0.01 0.41 -0.75 4.39 4.12 2dyrK1 THR 23 HB 0.10 0.02 0.17 -0.04 4.32 4.57 2dyrK1 THR 23 HG23 0.08 -0.01 -0.13 -0.04 1.22 1.12 2dyrK1 PHE 24 H 0.25 0.53 -0.18 -0.55 8.34 8.39 2dyrK1 PHE 24 HA 0.05 -0.01 0.43 -0.75 4.62 4.33 2dyrK1 PHE 24 HB2 0.04 0.02 0.17 -0.04 3.15 3.34 2dyrK1 PHE 24 HB3 0.06 0.15 0.23 -0.04 3.06 3.45 2dyrK1 PHE 24 HD2 0.05 0.02 0.01 -0.04 7.28 7.32 2dyrK1 PHE 24 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.35 2dyrK1 PHE 24 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 2dyrK1 CYS 25 H 0.20 0.55 -0.16 -0.55 8.50 8.54 2dyrK1 CYS 25 HA 0.02 -0.02 0.37 -0.75 4.58 4.20 2dyrK1 CYS 25 HB2 0.16 0.13 0.16 -0.04 2.97 3.37 2dyrK1 CYS 25 HB3 0.07 0.08 0.19 -0.04 2.97 3.28 2dyrK1 VAL 26 H 0.06 0.62 -0.02 -0.55 8.24 8.35 2dyrK1 VAL 26 HA 0.08 -0.01 0.42 -0.75 4.13 3.86 2dyrK1 VAL 26 HB 0.05 0.12 0.19 -0.04 2.12 2.43 2dyrK1 VAL 26 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2dyrK1 VAL 26 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2dyrK1 ALA 27 H 0.03 0.62 -0.10 -0.55 8.40 8.40 2dyrK1 ALA 27 HA 0.05 -0.01 0.38 -0.75 4.34 4.01 2dyrK1 ALA 27 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2dyrK1 VAL 28 H -0.18 0.71 0.02 -0.55 8.24 8.24 2dyrK1 VAL 28 HA -0.07 0.01 0.48 -0.75 4.13 3.80 2dyrK1 VAL 28 HB -0.50 -0.00 0.13 -0.04 2.12 1.70 2dyrK1 VAL 28 HG13 -0.47 0.09 0.08 -0.04 0.97 0.62 2dyrK1 VAL 28 HG23 -0.24 -0.02 0.01 -0.04 0.95 0.65 2dyrK1 TRP 29 H 0.22 0.61 -0.09 -0.55 7.97 8.16 2dyrK1 TRP 29 HA 0.02 0.02 0.51 -0.75 4.62 4.42 2dyrK1 TRP 29 HB2 -0.02 0.15 0.17 -0.04 3.23 3.48 2dyrK1 TRP 29 HB3 0.01 -0.04 0.00 -0.04 3.23 3.16 2dyrK1 TRP 29 HD1 -0.08 0.24 0.11 -0.04 7.22 7.45 2dyrK1 TRP 29 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.12 2dyrK1 TRP 29 HE3 0.08 -0.00 0.01 -0.04 7.59 7.63 2dyrK1 TRP 29 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 2dyrK1 TRP 29 HZ3 0.12 0.01 -0.01 -0.04 7.13 7.20 2dyrK1 TRP 29 HH2 0.05 -0.01 -0.01 -0.04 7.19 7.18 2dyrK1 VAL 30 H 0.18 0.65 -0.04 -0.55 8.24 8.49 2dyrK1 VAL 30 HA 0.12 0.00 0.43 -0.75 4.13 3.93 2dyrK1 VAL 30 HB 0.09 0.16 0.20 -0.04 2.12 2.53 2dyrK1 VAL 30 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 2dyrK1 VAL 30 HG23 0.06 -0.01 0.06 -0.04 0.95 1.03 2dyrK1 TYR 31 H 0.18 0.51 -0.19 -0.55 8.29 8.23 2dyrK1 TYR 31 HA 0.02 0.00 0.38 -0.75 4.56 4.21 2dyrK1 TYR 31 HB2 -0.01 0.02 0.11 -0.04 3.06 3.15 2dyrK1 TYR 31 HB3 -0.05 0.11 0.19 -0.04 2.98 3.18 2dyrK1 TYR 31 HD2 -0.03 0.03 -0.07 -0.04 7.15 7.04 2dyrK1 TYR 31 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 2dyrK1 MET 32 H 0.07 0.61 -0.06 -0.55 8.47 8.54 2dyrK1 MET 32 HA -0.12 -0.02 0.44 -0.75 4.52 4.07 2dyrK1 MET 32 HB2 -0.15 0.01 0.15 -0.04 2.15 2.12 2dyrK1 MET 32 HB3 -0.15 0.10 0.20 -0.04 2.03 2.14 2dyrK1 MET 32 HG2 -0.08 -0.03 -0.07 -0.04 2.63 2.41 2dyrK1 MET 32 HG3 -0.17 -0.04 0.03 -0.04 2.56 2.34 2dyrK1 MET 32 HE3 0.31 0.03 -0.13 -0.04 2.10 2.26 2dyrK1 ALA 33 H 0.13 0.59 -0.21 -0.55 8.40 8.36 2dyrK1 ALA 33 HA 0.50 0.03 0.44 -0.75 4.34 4.55 2dyrK1 ALA 33 HB3 0.22 -0.01 0.09 -0.04 1.41 1.67 2dyrK1 THR 34 H 0.01 0.31 -0.22 -0.55 8.28 7.84 2dyrK1 THR 34 HA 0.11 0.23 1.14 -0.75 4.39 5.11 2dyrK1 THR 34 HB 0.02 -0.06 0.13 -0.04 4.32 4.38 2dyrK1 THR 34 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2dyrK1 GLN 35 H -0.25 0.62 0.17 -0.55 8.47 8.46 2dyrK1 GLN 35 HA -0.12 0.26 1.09 -0.75 4.36 4.83 2dyrK1 GLN 35 HB2 -1.16 0.09 0.10 -0.04 2.15 1.14 2dyrK1 GLN 35 HB3 -0.26 -0.05 0.18 -0.04 2.02 1.85 2dyrK1 GLN 35 HG2 -0.13 -0.04 -0.08 -0.04 2.40 2.11 2dyrK1 GLN 35 HG3 0.01 -0.04 0.02 -0.04 2.39 2.33 2dyrK1 GLN 35 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2dyrK1 GLN 35 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.50 2dyrK1 ILE 36 H -0.16 0.16 -0.05 -0.55 8.25 7.64 2dyrK1 ILE 36 HA -0.12 0.34 1.24 -0.75 4.18 4.88 2dyrK1 ILE 36 HB -0.08 -0.02 0.19 -0.04 1.89 1.93 2dyrK1 ILE 36 HG12 -0.16 0.20 0.16 -0.04 1.49 1.65 2dyrK1 ILE 36 HG13 -0.12 -0.07 -0.07 -0.04 1.21 0.91 2dyrK1 ILE 36 HG23 -0.24 0.01 -0.17 -0.04 0.93 0.48 2dyrK1 ILE 36 HD13 -0.09 -0.02 0.03 -0.04 0.88 0.76 2dyrK1 GLY 37 H -0.06 0.15 -0.13 -0.55 8.43 7.84 2dyrK1 GLY 37 HA2 -0.04 0.03 0.23 -0.51 4.01 3.72 2dyrK1 GLY 37 HA3 -0.06 0.13 0.55 -0.51 4.01 4.12 2dyrK1 ILE 38 H -0.11 0.03 -0.17 -0.55 8.25 7.45 2dyrK1 ILE 38 HA -0.24 0.05 0.45 -0.75 4.18 3.70 2dyrK1 ILE 38 HB -0.25 0.07 0.07 -0.04 1.89 1.74 2dyrK1 ILE 38 HG12 -0.27 -0.01 -0.03 -0.04 1.49 1.14 2dyrK1 ILE 38 HG13 -0.18 -0.03 -0.09 -0.04 1.21 0.87 2dyrK1 ILE 38 HG23 -1.20 -0.02 -0.26 -0.04 0.93 -0.60 2dyrK1 ILE 38 HD13 -0.21 0.05 -0.04 -0.04 0.88 0.64 2dyrK1 GLU 39 H -0.25 0.16 0.16 -0.55 8.60 8.12 2dyrK1 GLU 39 HA -0.07 0.11 0.82 -0.75 4.29 4.39 2dyrK1 GLU 39 HB2 -0.07 0.07 0.09 -0.04 2.09 2.14 2dyrK1 GLU 39 HB3 -0.11 0.00 0.20 -0.04 1.99 2.04 2dyrK1 GLU 39 HG2 -0.03 0.02 0.00 -0.04 2.34 2.29 2dyrK1 GLU 39 HG3 -0.02 -0.01 -0.20 -0.04 2.34 2.07 2dyrK1 TRP 40 H 0.15 0.22 0.12 -0.55 7.97 7.91 2dyrK1 TRP 40 HA 0.00 0.13 0.58 -0.75 4.62 4.58 2dyrK1 TRP 40 HB2 0.00 -0.01 0.05 -0.04 3.23 3.23 2dyrK1 TRP 40 HB3 0.01 -0.01 -0.02 -0.04 3.23 3.17 2dyrK1 TRP 40 HD1 -0.01 0.03 0.06 -0.04 7.22 7.26 2dyrK1 TRP 40 HE1 -0.00 0.47 0.18 -0.04 10.20 10.80 2dyrK1 TRP 40 HE3 0.02 0.00 0.02 -0.04 7.59 7.59 2dyrK1 TRP 40 HZ2 0.05 -0.02 0.01 -0.04 7.44 7.44 2dyrK1 TRP 40 HZ3 0.05 -0.03 -0.01 -0.04 7.13 7.10 2dyrK1 TRP 40 HH2 0.12 -0.03 -0.03 -0.04 7.19 7.22 2dyrK1 ASN 41 H 0.12 -0.03 -0.09 -0.55 8.53 7.99 2dyrK1 ASN 41 HA 0.07 0.01 0.31 -0.75 4.76 4.39 2dyrK1 ASN 41 HB2 0.03 -0.04 -0.17 -0.04 2.88 2.66 2dyrK1 ASN 41 HB3 0.06 0.15 0.02 -0.04 2.79 2.98 2dyrK1 ASN 41 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.95 2dyrK1 ASN 41 HD22 0.03 0.01 0.04 -0.04 7.74 7.77 2dyrK1 PRO 42 HA 0.06 0.10 0.49 -0.51 4.44 4.58 2dyrK1 PRO 42 HB2 0.02 0.09 0.01 -0.04 2.28 2.36 2dyrK1 PRO 42 HB3 0.04 0.00 0.03 -0.04 2.02 2.06 2dyrK1 PRO 42 HG2 0.05 0.07 -0.11 -0.04 2.03 1.99 2dyrK1 PRO 42 HG3 0.06 0.04 -0.01 -0.04 2.03 2.08 2dyrK1 PRO 42 HD2 0.09 0.02 0.13 -0.04 3.68 3.89 2dyrK1 PRO 42 HD3 0.18 0.03 -0.04 -0.04 3.65 3.78 2dyrK1 SER 43 H 0.02 0.07 0.13 -0.55 8.46 8.13 2dyrK1 SER 43 HA 0.02 0.13 0.44 -0.75 4.49 4.32 2dyrK1 SER 43 HB2 0.01 0.02 0.14 -0.04 3.95 4.09 2dyrK1 SER 43 HB3 0.01 0.04 0.14 -0.04 3.93 4.07 2dyrK1 PRO 44 HA 0.01 0.10 0.42 -0.51 4.44 4.46 2dyrK1 PRO 44 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.21 2dyrK1 PRO 44 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2dyrK1 PRO 44 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2dyrK1 PRO 44 HG3 0.01 0.12 0.07 -0.04 2.03 2.18 2dyrK1 PRO 44 HD2 0.00 0.01 0.22 -0.04 3.68 3.88 2dyrK1 PRO 44 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 2dyrK1 VAL 45 H 0.01 0.08 -0.17 -0.55 8.24 7.60 2dyrK1 VAL 45 HA 0.01 0.00 0.42 -0.75 4.13 3.80 2dyrK1 VAL 45 HB 0.00 0.01 0.07 -0.04 2.12 2.16 2dyrK1 VAL 45 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 2dyrK1 VAL 45 HG23 0.00 0.00 0.06 -0.04 0.95 0.98 2dyrK1 GLY 46 H 0.01 0.12 0.21 -0.55 8.43 8.22 2dyrK1 GLY 46 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 2dyrK1 GLY 46 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 2dyrK1 ARG 47 H 0.01 0.52 -0.44 -0.55 8.46 8.00 2dyrK1 ARG 47 HA 0.01 0.20 1.05 -0.75 4.34 4.85 2dyrK1 ARG 47 HB2 0.01 -0.07 0.05 -0.04 1.90 1.85 2dyrK1 ARG 47 HB3 0.01 0.00 -0.15 -0.04 1.80 1.62 2dyrK1 ARG 47 HG2 0.01 0.26 -0.06 -0.04 1.67 1.84 2dyrK1 ARG 47 HG3 0.01 -0.07 -0.02 -0.04 1.67 1.55 2dyrK1 ARG 47 HD2 0.02 -0.06 -0.12 -0.04 3.22 3.01 2dyrK1 ARG 47 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 2dyrK1 VAL 48 H 0.01 0.53 0.23 -0.55 8.24 8.46 2dyrK1 VAL 48 HA 0.02 0.17 0.86 -0.75 4.13 4.42 2dyrK1 VAL 48 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 2dyrK1 VAL 48 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 2dyrK1 VAL 48 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 2dyrK1 THR 49 H 0.02 0.18 0.10 -0.55 8.28 8.03 2dyrK1 THR 49 HA 0.02 0.16 0.78 -0.75 4.39 4.59 2dyrK1 THR 49 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 2dyrK1 THR 49 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2dyrK1 PRO 50 HA 0.05 -0.01 0.39 -0.51 4.44 4.37 2dyrK1 PRO 50 HB2 0.05 -0.01 0.02 -0.04 2.28 2.30 2dyrK1 PRO 50 HB3 0.06 0.01 0.03 -0.04 2.02 2.09 2dyrK1 PRO 50 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 2dyrK1 PRO 50 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 2dyrK1 PRO 50 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 2dyrK1 PRO 50 HD3 0.02 0.43 0.28 -0.04 3.65 4.34 2dyrK1 LYS 51 H 0.08 0.15 0.18 -0.55 8.42 8.28 2dyrK1 LYS 51 HA 0.05 0.14 0.89 -0.75 4.32 4.65 2dyrK1 LYS 51 HB2 0.04 0.09 -0.02 -0.04 1.87 1.95 2dyrK1 LYS 51 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 2dyrK1 LYS 51 HG2 0.06 0.18 -0.10 -0.04 1.46 1.56 2dyrK1 LYS 51 HG3 0.04 -0.11 0.11 -0.04 1.46 1.45 2dyrK1 LYS 51 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 2dyrK1 LYS 51 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 2dyrK1 LYS 51 HE2 0.03 0.04 0.01 -0.04 2.99 3.02 2dyrK1 LYS 51 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2dyrK1 GLU 52 H 0.03 0.13 0.12 -0.55 8.60 8.33 2dyrK1 GLU 52 HA -0.00 -0.03 0.42 -0.75 4.29 3.92 2dyrK1 GLU 52 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 2dyrK1 GLU 52 HB3 -0.11 -0.05 -0.05 -0.04 1.99 1.74 2dyrK1 GLU 52 HG2 -0.01 0.02 0.08 -0.04 2.34 2.38 2dyrK1 GLU 52 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 2dyrK1 TRP 53 H -0.44 -0.06 0.23 -0.55 7.97 7.15 2dyrK1 TRP 53 HA 0.00 0.27 0.95 -0.75 4.62 5.08 2dyrK1 TRP 53 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 2dyrK1 TRP 53 HB3 0.00 0.10 -0.02 -0.04 3.23 3.27 2dyrK1 TRP 53 HD1 0.00 0.12 0.06 -0.04 7.22 7.36 2dyrK1 TRP 53 HE1 0.00 0.01 0.01 -0.04 10.20 10.19 2dyrK1 TRP 53 HE3 0.00 0.04 -0.29 -0.04 7.59 7.30 2dyrK1 TRP 53 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 2dyrK1 TRP 53 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 2dyrK1 TRP 53 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2dyrK1 ARG 54 H -1.39 -0.06 0.08 -0.55 8.46 6.54 2dyrK1 ARG 54 HA -0.51 0.18 0.37 -0.75 4.34 3.63 2dyrK1 ARG 54 HB2 -2.01 -0.01 0.09 -0.04 1.90 -0.08 2dyrK1 ARG 54 HB3 -0.70 0.01 0.08 -0.04 1.80 1.14 2dyrK1 ARG 54 HG2 -0.35 0.04 0.06 -0.04 1.67 1.38 2dyrK1 ARG 54 HG3 -0.53 0.01 0.03 -0.04 1.67 1.13 2dyrK1 ARG 54 HD2 -0.24 0.01 0.02 -0.04 3.22 2.98 2dyrK1 ARG 54 HD3 -0.17 0.01 0.02 -0.04 3.22 3.04