============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 32.873 33.464 15.662 -99.200 -91.000 PHE 12 1.000 22.479 32.117 14.238 -99.200 -91.000 PHE 22 1.000 24.744 30.067 18.879 -99.200 -91.000 HIS 29 0.900 22.197 17.201 23.837 -99.200 -91.000 TRP 38 1.040 22.606 27.230 7.920 -99.200 -91.000 TRP6 38 1.020 22.007 28.975 9.395 -99.200 -91.000 TRP 39 1.040 26.246 20.670 12.227 -99.200 -91.000 TRP6 39 1.020 27.978 20.164 13.753 -99.200 -91.000 HIS 43 0.900 21.468 28.498 25.435 -99.200 -91.000 TRP 49 1.040 17.185 23.580 11.851 -99.200 -91.000 TRP6 49 1.020 18.475 21.762 11.082 -99.200 -91.000 PHE 50 1.000 23.969 24.993 16.244 -99.200 -91.000 TYR 54 0.840 28.311 32.383 13.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak5A1 ASN 6 HA 0.00 -0.05 0.19 -0.75 4.76 4.15 2ak5A1 ASN 6 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.90 2ak5A1 ASN 6 HB3 -0.01 -0.12 0.16 -0.04 2.79 2.78 2ak5A1 ASN 6 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 2ak5A1 ASN 6 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.70 2ak5A1 SER 7 H 0.02 0.13 0.11 -0.55 8.46 8.17 2ak5A1 SER 7 HA 0.01 0.02 0.68 -0.75 4.49 4.45 2ak5A1 SER 7 HB2 -0.06 -0.01 0.13 -0.04 3.95 3.97 2ak5A1 SER 7 HB3 -0.05 0.03 0.22 -0.04 3.93 4.09 2ak5A1 GLN 8 H 0.03 0.13 0.19 -0.55 8.47 8.28 2ak5A1 GLN 8 HA 0.02 0.22 0.79 -0.75 4.36 4.64 2ak5A1 GLN 8 HB2 0.01 -0.03 0.09 -0.04 2.15 2.17 2ak5A1 GLN 8 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.13 2ak5A1 GLN 8 HG2 0.00 0.04 -0.10 -0.04 2.40 2.30 2ak5A1 GLN 8 HG3 0.01 0.13 -0.18 -0.04 2.39 2.31 2ak5A1 GLN 8 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2ak5A1 GLN 8 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.65 2ak5A1 LEU 9 H 0.09 0.08 -0.13 -0.55 8.37 7.85 2ak5A1 LEU 9 HA 0.04 0.15 0.74 -0.75 4.35 4.52 2ak5A1 LEU 9 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2ak5A1 LEU 9 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 2ak5A1 LEU 9 HG 0.11 -0.04 -0.31 -0.04 1.64 1.36 2ak5A1 LEU 9 HD13 0.08 -0.01 0.00 -0.04 0.93 0.97 2ak5A1 LEU 9 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 2ak5A1 VAL 10 H 0.05 0.29 0.26 -0.55 8.24 8.29 2ak5A1 VAL 10 HA 0.10 0.19 1.09 -0.75 4.13 4.76 2ak5A1 VAL 10 HB -0.01 0.06 0.11 -0.04 2.12 2.24 2ak5A1 VAL 10 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2ak5A1 VAL 10 HG23 -0.09 0.01 -0.25 -0.04 0.95 0.57 2ak5A1 VAL 11 H 0.05 0.69 0.35 -0.55 8.24 8.78 2ak5A1 VAL 11 HA 0.03 0.15 1.10 -0.75 4.13 4.65 2ak5A1 VAL 11 HB 0.03 -0.01 -0.20 -0.04 2.12 1.90 2ak5A1 VAL 11 HG13 0.28 -0.03 -0.33 -0.04 0.97 0.86 2ak5A1 VAL 11 HG23 0.04 0.01 -0.21 -0.04 0.95 0.74 2ak5A1 ARG 12 H -0.06 0.72 0.33 -0.55 8.46 8.89 2ak5A1 ARG 12 HA -0.15 0.34 1.08 -0.75 4.34 4.84 2ak5A1 ARG 12 HB2 -0.08 0.01 -0.04 -0.04 1.90 1.75 2ak5A1 ARG 12 HB3 -0.08 0.02 0.07 -0.04 1.80 1.77 2ak5A1 ARG 12 HG2 -0.12 -0.05 -0.30 -0.04 1.67 1.16 2ak5A1 ARG 12 HG3 -0.13 0.02 -0.11 -0.04 1.67 1.40 2ak5A1 ARG 12 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 2ak5A1 ARG 12 HD3 -0.07 0.10 -0.04 -0.04 3.22 3.17 2ak5A1 ALA 13 H -0.28 0.64 0.20 -0.55 8.40 8.41 2ak5A1 ALA 13 HA -0.29 0.14 0.58 -0.75 4.34 4.01 2ak5A1 ALA 13 HB3 -0.41 -0.01 0.06 -0.04 1.41 1.02 2ak5A1 LYS 14 H -0.14 0.83 0.45 -0.55 8.42 9.01 2ak5A1 LYS 14 HA -0.36 0.07 0.59 -0.75 4.32 3.87 2ak5A1 LYS 14 HB2 -0.68 0.07 -0.03 -0.04 1.87 1.19 2ak5A1 LYS 14 HB3 -1.21 -0.04 -0.01 -0.04 1.79 0.48 2ak5A1 LYS 14 HG2 -0.27 -0.02 -0.09 -0.04 1.46 1.03 2ak5A1 LYS 14 HG3 -0.21 -0.02 -0.20 -0.04 1.46 1.00 2ak5A1 LYS 14 HD2 -0.12 -0.01 -0.25 -0.04 1.69 1.26 2ak5A1 LYS 14 HD3 -0.12 0.05 -0.33 -0.04 1.68 1.24 2ak5A1 LYS 14 HE2 -0.48 -0.01 -0.06 -0.04 2.99 2.40 2ak5A1 LYS 14 HE3 -0.20 -0.03 -0.05 -0.04 2.99 2.66 2ak5A1 PHE 15 H 0.10 0.28 0.09 -0.55 8.34 8.26 2ak5A1 PHE 15 HA 0.03 0.14 0.74 -0.75 4.62 4.78 2ak5A1 PHE 15 HB2 -0.02 0.13 -0.06 -0.04 3.15 3.16 2ak5A1 PHE 15 HB3 -0.02 -0.05 0.16 -0.04 3.06 3.11 2ak5A1 PHE 15 HD2 -0.35 -0.01 0.02 -0.04 7.28 6.89 2ak5A1 PHE 15 HE2 -0.23 0.08 0.02 -0.04 7.38 7.21 2ak5A1 PHE 15 HZ -0.16 -0.00 -0.02 -0.04 7.32 7.09 2ak5A1 ASN 16 H 0.25 0.11 0.16 -0.55 8.53 8.51 2ak5A1 ASN 16 HA 0.25 0.06 0.60 -0.75 4.76 4.92 2ak5A1 ASN 16 HB2 0.14 -0.01 0.14 -0.04 2.88 3.11 2ak5A1 ASN 16 HB3 0.09 0.07 0.04 -0.04 2.79 2.95 2ak5A1 ASN 16 HD21 0.06 0.02 0.05 -0.04 7.03 7.13 2ak5A1 ASN 16 HD22 0.06 0.03 0.04 -0.04 7.74 7.83 2ak5A1 PHE 17 H 0.01 0.77 0.35 -0.55 8.34 8.93 2ak5A1 PHE 17 HA -0.06 0.14 0.83 -0.75 4.62 4.77 2ak5A1 PHE 17 HB2 -0.37 0.06 -0.05 -0.04 3.15 2.75 2ak5A1 PHE 17 HB3 -1.58 -0.03 0.13 -0.04 3.06 1.55 2ak5A1 PHE 17 HD2 -0.53 0.15 0.01 -0.04 7.28 6.87 2ak5A1 PHE 17 HE2 0.08 0.02 -0.08 -0.04 7.38 7.36 2ak5A1 PHE 17 HZ 0.45 -0.09 -0.09 -0.04 7.32 7.56 2ak5A1 GLN 18 H -0.33 0.22 0.08 -0.55 8.47 7.89 2ak5A1 GLN 18 HA -0.37 0.11 0.91 -0.75 4.36 4.26 2ak5A1 GLN 18 HB2 -0.12 -0.04 -0.01 -0.04 2.15 1.94 2ak5A1 GLN 18 HB3 -0.17 0.03 0.03 -0.04 2.02 1.87 2ak5A1 GLN 19 H -0.36 0.12 0.10 -0.55 8.47 7.78 2ak5A1 GLN 19 HA -0.41 0.01 0.32 -0.75 4.36 3.53 2ak5A1 GLN 19 HB2 -0.04 0.05 0.05 -0.04 2.15 2.18 2ak5A1 GLN 19 HB3 -0.13 -0.01 -0.03 -0.04 2.02 1.81 2ak5A1 GLN 19 HG2 -0.10 -0.05 0.05 -0.04 2.40 2.26 2ak5A1 GLN 19 HG3 -0.07 -0.01 -0.28 -0.04 2.39 1.99 2ak5A1 GLN 19 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 2ak5A1 GLN 19 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.57 2ak5A1 THR 20 H -0.00 0.02 0.22 -0.55 8.28 7.96 2ak5A1 THR 20 HA -0.03 0.21 0.79 -0.75 4.39 4.60 2ak5A1 THR 20 HB 0.07 -0.01 0.05 -0.04 4.32 4.38 2ak5A1 THR 20 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2ak5A1 ASN 21 H -0.00 0.05 0.17 -0.55 8.53 8.20 2ak5A1 ASN 21 HA -0.03 0.23 0.73 -0.75 4.76 4.94 2ak5A1 ASN 21 HB2 -0.09 -0.01 -0.10 -0.04 2.88 2.64 2ak5A1 ASN 21 HB3 -0.06 -0.11 -0.05 -0.04 2.79 2.53 2ak5A1 ASN 21 HD21 -0.08 0.02 0.02 -0.04 7.03 6.94 2ak5A1 ASN 21 HD22 -0.09 -0.01 -0.11 -0.04 7.74 7.49 2ak5A1 GLU 22 H -0.01 0.19 0.13 -0.55 8.60 8.36 2ak5A1 GLU 22 HA 0.02 0.12 0.32 -0.75 4.29 3.99 2ak5A1 GLU 22 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2ak5A1 GLU 22 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 2ak5A1 ASP 23 H 0.03 0.00 -0.26 -0.55 8.40 7.62 2ak5A1 ASP 23 HA 0.13 0.26 0.66 -0.75 4.63 4.93 2ak5A1 ASP 23 HB2 0.28 0.03 0.18 -0.04 2.71 3.16 2ak5A1 ASP 23 HB3 0.09 -0.00 0.05 -0.04 2.70 2.79 2ak5A1 GLU 24 H 0.11 0.42 -0.36 -0.55 8.60 8.23 2ak5A1 GLU 24 HA 0.39 0.09 0.96 -0.75 4.29 4.98 2ak5A1 GLU 24 HB2 0.13 -0.05 0.16 -0.04 2.09 2.30 2ak5A1 GLU 24 HB3 0.45 0.08 0.01 -0.04 1.99 2.48 2ak5A1 GLU 24 HG2 0.31 0.14 -0.08 -0.04 2.34 2.67 2ak5A1 GLU 24 HG3 0.05 -0.12 -0.18 -0.04 2.34 2.05 2ak5A1 LEU 25 H 0.52 0.70 0.04 -0.55 8.37 9.08 2ak5A1 LEU 25 HA 0.21 0.15 0.66 -0.75 4.35 4.62 2ak5A1 LEU 25 HB2 0.31 -0.09 -0.25 -0.04 1.64 1.56 2ak5A1 LEU 25 HB3 0.53 -0.02 -0.21 -0.04 1.64 1.90 2ak5A1 LEU 25 HG 0.36 0.07 -0.39 -0.04 1.64 1.64 2ak5A1 LEU 25 HD13 0.20 0.01 -0.14 -0.04 0.93 0.96 2ak5A1 LEU 25 HD23 0.23 0.01 -0.29 -0.04 0.89 0.79 2ak5A1 SER 26 H 0.05 0.18 0.05 -0.55 8.46 8.20 2ak5A1 SER 26 HA -0.33 0.11 0.44 -0.75 4.49 3.96 2ak5A1 SER 26 HB2 -0.03 0.01 0.12 -0.04 3.95 4.00 2ak5A1 SER 26 HB3 -0.14 0.10 0.16 -0.04 3.93 4.02 2ak5A1 PHE 27 H -0.31 0.48 0.40 -0.55 8.34 8.35 2ak5A1 PHE 27 HA -0.06 0.09 0.49 -0.75 4.62 4.38 2ak5A1 PHE 27 HB2 -0.24 -0.05 0.07 -0.04 3.15 2.89 2ak5A1 PHE 27 HB3 -0.16 0.14 -0.15 -0.04 3.06 2.84 2ak5A1 PHE 27 HD2 -0.00 0.03 -0.43 -0.04 7.28 6.84 2ak5A1 PHE 27 HE2 -0.07 0.07 -0.12 -0.04 7.38 7.21 2ak5A1 PHE 27 HZ -0.03 -0.01 -0.13 -0.04 7.32 7.11 2ak5A1 SER 28 H 0.10 0.16 0.13 -0.55 8.46 8.31 2ak5A1 SER 28 HA 0.15 0.07 0.88 -0.75 4.49 4.83 2ak5A1 SER 28 HB2 0.05 0.01 0.02 -0.04 3.95 3.99 2ak5A1 SER 28 HB3 0.06 0.08 0.03 -0.04 3.93 4.06 2ak5A1 LYS 29 H 0.12 0.04 -0.04 -0.55 8.42 7.99 2ak5A1 LYS 29 HA 0.06 0.09 -0.01 -0.75 4.32 3.70 2ak5A1 LYS 29 HB2 0.08 -0.17 -0.11 -0.04 1.87 1.63 2ak5A1 LYS 29 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 2ak5A1 LYS 29 HG2 -0.04 -0.01 -0.32 -0.04 1.46 1.05 2ak5A1 LYS 29 HG3 -0.10 0.16 -0.29 -0.04 1.46 1.19 2ak5A1 LYS 29 HD2 -0.01 0.01 0.08 -0.04 1.69 1.73 2ak5A1 LYS 29 HD3 0.00 -0.09 -0.01 -0.04 1.68 1.54 2ak5A1 LYS 29 HE2 -0.05 -0.07 0.03 -0.04 2.99 2.86 2ak5A1 LYS 29 HE3 -0.06 -0.05 -0.03 -0.04 2.99 2.81 2ak5A1 GLY 30 H -0.09 0.69 0.26 -0.55 8.43 8.74 2ak5A1 GLY 30 HA2 -0.08 0.03 0.34 -0.51 4.01 3.80 2ak5A1 GLY 30 HA3 -0.04 0.08 0.61 -0.51 4.01 4.15 2ak5A1 ASP 31 H -0.11 0.42 -0.06 -0.55 8.40 8.09 2ak5A1 ASP 31 HA -0.04 0.06 0.53 -0.75 4.63 4.42 2ak5A1 ASP 31 HB2 -0.31 0.07 0.12 -0.04 2.71 2.55 2ak5A1 ASP 31 HB3 -0.49 0.02 -0.05 -0.04 2.70 2.13 2ak5A1 VAL 32 H 0.06 0.13 0.21 -0.55 8.24 8.08 2ak5A1 VAL 32 HA -0.08 0.25 0.95 -0.75 4.13 4.51 2ak5A1 VAL 32 HB 0.03 -0.07 0.20 -0.04 2.12 2.24 2ak5A1 VAL 32 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2ak5A1 VAL 32 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 2ak5A1 ILE 33 H -0.11 0.79 0.30 -0.55 8.25 8.68 2ak5A1 ILE 33 HA 0.03 0.26 0.93 -0.75 4.18 4.65 2ak5A1 ILE 33 HB -0.30 -0.04 -0.08 -0.04 1.89 1.43 2ak5A1 ILE 33 HG12 -0.34 0.04 -0.31 -0.04 1.49 0.84 2ak5A1 ILE 33 HG13 -0.34 -0.11 -0.72 -0.04 1.21 0.01 2ak5A1 ILE 33 HG23 -0.23 -0.01 -0.40 -0.04 0.93 0.26 2ak5A1 ILE 33 HD13 -1.27 -0.00 -0.26 -0.04 0.88 -0.70 2ak5A1 HIS 34 H 0.14 0.60 0.30 -0.55 8.41 8.91 2ak5A1 HIS 34 HA 0.02 0.17 0.89 -0.75 4.63 4.96 2ak5A1 HIS 34 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 2ak5A1 HIS 34 HB3 0.01 -0.07 0.25 -0.04 3.20 3.35 2ak5A1 HIS 34 HD2 0.00 0.33 0.01 -0.04 6.97 7.27 2ak5A1 HIS 34 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 2ak5A1 VAL 35 H 0.21 0.43 0.23 -0.55 8.24 8.57 2ak5A1 VAL 35 HA 0.15 0.04 0.55 -0.75 4.13 4.10 2ak5A1 VAL 35 HB 0.04 0.00 0.03 -0.04 2.12 2.16 2ak5A1 VAL 35 HG13 -0.20 -0.00 -0.25 -0.04 0.97 0.48 2ak5A1 VAL 35 HG23 0.42 0.00 -0.15 -0.04 0.95 1.18 2ak5A1 THR 36 H -0.10 0.56 0.37 -0.55 8.28 8.56 2ak5A1 THR 36 HA -0.23 0.16 0.83 -0.75 4.39 4.40 2ak5A1 THR 36 HB -0.16 -0.02 -0.02 -0.04 4.32 4.08 2ak5A1 THR 36 HG23 -0.22 0.03 -0.11 -0.04 1.22 0.88 2ak5A1 ARG 37 H -0.23 0.35 0.20 -0.55 8.46 8.23 2ak5A1 ARG 37 HA -0.20 0.11 0.43 -0.75 4.34 3.93 2ak5A1 ARG 37 HB2 -0.07 0.04 -0.07 -0.04 1.90 1.76 2ak5A1 ARG 37 HB3 -0.09 0.14 0.13 -0.04 1.80 1.94 2ak5A1 ARG 37 HG2 -0.25 -0.08 -0.31 -0.04 1.67 0.98 2ak5A1 ARG 37 HG3 -0.37 -0.10 0.00 -0.04 1.67 1.16 2ak5A1 ARG 37 HD2 -0.02 0.06 -0.09 -0.04 3.22 3.13 2ak5A1 ARG 37 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.05 2ak5A1 VAL 38 H -0.32 0.21 0.09 -0.55 8.24 7.67 2ak5A1 VAL 38 HA -1.58 0.09 0.80 -0.75 4.13 2.69 2ak5A1 VAL 38 HB -0.38 0.01 0.13 -0.04 2.12 1.84 2ak5A1 VAL 38 HG13 -0.43 -0.00 -0.15 -0.04 0.97 0.35 2ak5A1 VAL 38 HG23 -0.99 0.01 -0.06 -0.04 0.95 -0.14 2ak5A1 GLU 39 H -0.17 0.26 0.18 -0.55 8.60 8.32 2ak5A1 GLU 39 HA 0.08 0.12 0.87 -0.75 4.29 4.60 2ak5A1 GLU 39 HB2 0.30 -0.07 -0.19 -0.04 2.09 2.09 2ak5A1 GLU 39 HB3 0.36 0.17 0.02 -0.04 1.99 2.50 2ak5A1 GLU 39 HG2 0.18 -0.01 -0.01 -0.04 2.34 2.46 2ak5A1 GLU 39 HG3 0.12 -0.02 0.11 -0.04 2.34 2.51 2ak5A1 GLU 40 H 0.13 0.14 0.15 -0.55 8.60 8.47 2ak5A1 GLY 41 H 0.11 0.12 0.18 -0.55 8.43 8.29 2ak5A1 GLY 41 HA2 0.10 0.04 0.33 -0.51 4.01 3.97 2ak5A1 GLY 41 HA3 0.14 0.27 0.89 -0.51 4.01 4.79 2ak5A1 GLY 42 H 0.12 0.15 0.05 -0.55 8.43 8.20 2ak5A1 GLY 42 HA2 -0.15 -0.03 0.35 -0.51 4.01 3.68 2ak5A1 GLY 42 HA3 -0.09 0.23 0.79 -0.51 4.01 4.43 2ak5A1 TRP 43 H 0.31 0.22 -0.18 -0.55 7.97 7.77 2ak5A1 TRP 43 HA -0.07 0.18 1.04 -0.75 4.62 5.03 2ak5A1 TRP 43 HB2 0.03 -0.00 -0.08 -0.04 3.23 3.13 2ak5A1 TRP 43 HB3 0.23 0.03 -0.10 -0.04 3.23 3.35 2ak5A1 TRP 43 HD1 -0.04 0.08 -0.36 -0.04 7.22 6.86 2ak5A1 TRP 43 HE1 -0.04 0.02 -0.09 -0.04 10.20 10.05 2ak5A1 TRP 43 HE3 0.08 0.01 -0.43 -0.04 7.59 7.22 2ak5A1 TRP 43 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2ak5A1 TRP 43 HZ3 0.12 0.06 -0.20 -0.04 7.13 7.07 2ak5A1 TRP 43 HH2 0.16 -0.00 -0.07 -0.04 7.19 7.24 2ak5A1 TRP 44 H -0.12 0.55 0.30 -0.55 7.97 8.16 2ak5A1 TRP 44 HA 0.08 0.20 1.01 -0.75 4.62 5.15 2ak5A1 TRP 44 HB2 -0.78 -0.02 -0.03 -0.04 3.23 2.36 2ak5A1 TRP 44 HB3 -0.28 0.12 0.07 -0.04 3.23 3.11 2ak5A1 TRP 44 HD1 0.07 0.33 -0.28 -0.04 7.22 7.30 2ak5A1 TRP 44 HE1 0.03 0.07 -0.04 -0.04 10.20 10.22 2ak5A1 TRP 44 HE3 0.17 0.02 -0.13 -0.04 7.59 7.61 2ak5A1 TRP 44 HZ2 0.03 -0.00 -0.05 -0.04 7.44 7.38 2ak5A1 TRP 44 HZ3 0.09 -0.01 -0.13 -0.04 7.13 7.04 2ak5A1 TRP 44 HH2 0.04 0.01 -0.05 -0.04 7.19 7.14 2ak5A1 GLU 45 H -0.36 0.44 0.30 -0.55 8.60 8.44 2ak5A1 GLU 45 HA -0.76 0.33 0.95 -0.75 4.29 4.06 2ak5A1 GLU 45 HB2 -2.46 0.00 -0.03 -0.04 2.09 -0.45 2ak5A1 GLU 45 HB3 -0.67 -0.11 0.09 -0.04 1.99 1.26 2ak5A1 GLU 45 HG2 -0.46 0.05 -0.06 -0.04 2.34 1.83 2ak5A1 GLU 45 HG3 -1.26 0.00 -0.15 -0.04 2.34 0.90 2ak5A1 GLY 46 H 0.06 0.69 0.38 -0.55 8.43 9.01 2ak5A1 GLY 46 HA2 0.06 0.07 0.80 -0.51 4.01 4.44 2ak5A1 GLY 46 HA3 0.41 -0.00 0.16 -0.51 4.01 4.07 2ak5A1 THR 47 H 0.07 0.53 0.24 -0.55 8.28 8.57 2ak5A1 THR 47 HA 0.08 0.48 1.13 -0.75 4.39 5.33 2ak5A1 THR 47 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 2ak5A1 THR 47 HG23 0.03 -0.03 -0.33 -0.04 1.22 0.85 2ak5A1 HIS 48 H 0.15 0.71 0.25 -0.55 8.41 8.97 2ak5A1 HIS 48 HA 0.03 0.13 0.77 -0.75 4.63 4.79 2ak5A1 HIS 48 HB2 -0.01 0.04 -0.08 -0.04 3.26 3.18 2ak5A1 HIS 48 HB3 0.08 0.05 0.00 -0.04 3.20 3.29 2ak5A1 HIS 48 HD2 -0.03 0.36 0.11 -0.04 6.97 7.37 2ak5A1 HIS 48 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 2ak5A1 ASN 49 H -0.44 0.20 0.16 -0.55 8.53 7.91 2ak5A1 ASN 49 HA -0.19 0.05 0.36 -0.75 4.76 4.23 2ak5A1 ASN 49 HB2 0.01 0.17 -0.10 -0.04 2.88 2.92 2ak5A1 ASN 49 HB3 -0.02 0.02 0.29 -0.04 2.79 3.03 2ak5A1 ASN 49 HD21 0.08 -0.01 0.01 -0.04 7.03 7.07 2ak5A1 ASN 49 HD22 0.13 0.04 -0.00 -0.04 7.74 7.86 2ak5A1 GLY 50 H -0.03 0.05 -0.29 -0.55 8.43 7.61 2ak5A1 GLY 50 HA2 0.01 -0.00 0.22 -0.51 4.01 3.72 2ak5A1 GLY 50 HA3 -0.00 0.09 0.34 -0.51 4.01 3.94 2ak5A1 ARG 51 H 0.04 0.36 -0.62 -0.55 8.46 7.69 2ak5A1 ARG 51 HA 0.04 0.15 0.97 -0.75 4.34 4.75 2ak5A1 ARG 51 HB2 0.07 0.01 0.06 -0.04 1.90 1.99 2ak5A1 ARG 51 HB3 0.06 0.03 -0.01 -0.04 1.80 1.84 2ak5A1 ARG 51 HG2 0.13 0.06 0.16 -0.04 1.67 1.98 2ak5A1 ARG 51 HG3 0.12 -0.04 -0.09 -0.04 1.67 1.63 2ak5A1 ARG 51 HD2 0.10 -0.06 0.02 -0.04 3.22 3.25 2ak5A1 ARG 51 HD3 0.08 0.02 0.05 -0.04 3.22 3.33 2ak5A1 THR 52 H 0.05 0.20 0.16 -0.55 8.28 8.14 2ak5A1 THR 52 HA 0.04 0.43 1.10 -0.75 4.39 5.22 2ak5A1 THR 52 HB 0.00 -0.02 0.11 -0.04 4.32 4.36 2ak5A1 THR 52 HG23 -0.09 -0.01 -0.15 -0.04 1.22 0.93 2ak5A1 GLY 53 H 0.05 0.56 0.36 -0.55 8.43 8.85 2ak5A1 GLY 53 HA2 0.05 0.11 0.52 -0.51 4.01 4.18 2ak5A1 GLY 53 HA3 0.17 0.05 0.13 -0.51 4.01 3.85 2ak5A1 TRP 54 H 0.46 0.65 0.46 -0.55 7.97 8.99 2ak5A1 TRP 54 HA 0.19 0.33 0.93 -0.75 4.62 5.32 2ak5A1 TRP 54 HB2 0.05 -0.05 0.03 -0.04 3.23 3.22 2ak5A1 TRP 54 HB3 0.20 0.00 -0.05 -0.04 3.23 3.34 2ak5A1 TRP 54 HD1 0.03 0.19 0.06 -0.04 7.22 7.46 2ak5A1 TRP 54 HE1 0.01 0.01 -0.07 -0.04 10.20 10.11 2ak5A1 TRP 54 HE3 0.16 0.00 -0.54 -0.04 7.59 7.17 2ak5A1 TRP 54 HZ2 0.01 0.01 -0.09 -0.04 7.44 7.33 2ak5A1 TRP 54 HZ3 0.11 0.15 -0.18 -0.04 7.13 7.16 2ak5A1 TRP 54 HH2 0.02 0.00 -0.10 -0.04 7.19 7.07 2ak5A1 PHE 55 H 0.07 0.65 0.39 -0.55 8.34 8.90 2ak5A1 PHE 55 HA -0.03 0.12 0.69 -0.75 4.62 4.64 2ak5A1 PHE 55 HB2 -0.02 0.05 0.01 -0.04 3.15 3.15 2ak5A1 PHE 55 HB3 0.33 0.11 -0.20 -0.04 3.06 3.26 2ak5A1 PHE 55 HD2 0.12 0.14 -0.35 -0.04 7.28 7.15 2ak5A1 PHE 55 HE2 0.06 -0.04 -0.40 -0.04 7.38 6.96 2ak5A1 PHE 55 HZ 0.31 -0.02 -0.30 -0.04 7.32 7.27 2ak5A1 PRO 56 HA -1.23 0.33 0.74 -0.51 4.44 3.76 2ak5A1 PRO 56 HB2 -0.58 -0.07 0.05 -0.04 2.28 1.63 2ak5A1 PRO 56 HB3 -1.00 0.09 0.11 -0.04 2.02 1.18 2ak5A1 PRO 56 HG2 -1.94 0.07 0.06 -0.04 2.03 0.19 2ak5A1 PRO 56 HG3 -1.61 0.06 0.05 -0.04 2.03 0.49 2ak5A1 PRO 56 HD2 -1.00 0.12 0.14 -0.04 3.68 2.91 2ak5A1 PRO 56 HD3 -2.23 0.14 0.18 -0.04 3.65 1.70 2ak5A1 SER 57 H -0.58 0.47 0.10 -0.55 8.46 7.91 2ak5A1 SER 57 HA -0.61 0.10 0.33 -0.75 4.49 3.56 2ak5A1 SER 57 HB2 -1.60 0.04 0.00 -0.04 3.95 2.35 2ak5A1 SER 57 HB3 -1.83 0.01 -0.08 -0.04 3.93 1.99 2ak5A1 ASN 58 H -0.26 0.12 -0.26 -0.55 8.53 7.58 2ak5A1 ASN 58 HA -0.12 0.19 0.64 -0.75 4.76 4.72 2ak5A1 ASN 58 HB2 -0.04 0.04 0.16 -0.04 2.88 3.00 2ak5A1 ASN 58 HB3 -0.11 -0.02 0.07 -0.04 2.79 2.69 2ak5A1 ASN 58 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 2ak5A1 ASN 58 HD22 -0.03 0.01 0.00 -0.04 7.74 7.68 2ak5A1 TYR 59 H 0.10 0.38 -0.57 -0.55 8.29 7.64 2ak5A1 TYR 59 HA 0.30 0.18 0.84 -0.75 4.56 5.13 2ak5A1 TYR 59 HB2 0.04 0.28 0.08 -0.04 3.06 3.42 2ak5A1 TYR 59 HB3 0.31 -0.06 0.08 -0.04 2.98 3.27 2ak5A1 TYR 59 HD2 0.08 -0.06 -0.28 -0.04 7.15 6.85 2ak5A1 TYR 59 HE2 -0.04 0.08 -0.00 -0.04 6.85 6.85 2ak5A1 VAL 60 H -0.01 0.30 -0.19 -0.55 8.24 7.79 2ak5A1 VAL 60 HA -0.09 0.21 1.07 -0.75 4.13 4.56 2ak5A1 VAL 60 HB -0.09 -0.03 -0.17 -0.04 2.12 1.79 2ak5A1 VAL 60 HG13 -0.21 -0.01 -0.40 -0.04 0.97 0.30 2ak5A1 VAL 60 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 2ak5A1 ARG 61 H -0.09 0.61 0.30 -0.55 8.46 8.73 2ak5A1 ARG 61 HA -0.03 0.13 0.92 -0.75 4.34 4.61 2ak5A1 ARG 61 HB2 -0.10 -0.01 -0.06 -0.04 1.90 1.69 2ak5A1 ARG 61 HB3 -0.06 0.00 0.04 -0.04 1.80 1.74 2ak5A1 ARG 61 HG2 -0.03 0.07 0.03 -0.04 1.67 1.70 2ak5A1 ARG 61 HG3 -0.04 0.00 0.05 -0.04 1.67 1.64 2ak5A1 ARG 61 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 2ak5A1 ARG 61 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 2ak5A1 GLU 62 H 0.04 0.12 0.14 -0.55 8.60 8.35 2ak5A1 GLU 62 HA 0.08 0.07 0.53 -0.75 4.29 4.21 2ak5A1 GLU 62 HB2 0.13 -0.03 0.09 -0.04 2.09 2.24 2ak5A1 GLU 62 HB3 0.06 -0.02 0.09 -0.04 1.99 2.08 2ak5A1 GLU 62 HG2 0.05 0.09 -0.32 -0.04 2.34 2.12 2ak5A1 GLU 62 HG3 0.09 -0.01 0.00 -0.04 2.34 2.38 2ak5A1 ILE 63 H 0.03 0.76 0.44 -0.55 8.25 8.93 2ak5A1 ILE 63 HA -0.01 0.11 0.92 -0.75 4.18 4.45 2ak5A1 ILE 63 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2ak5A1 ILE 63 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 2ak5A1 ILE 63 HG13 -0.02 -0.07 -0.13 -0.04 1.21 0.95 2ak5A1 ILE 63 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2ak5A1 ILE 63 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.60 2ak5A1 LYS 64 H 0.00 0.14 0.09 -0.55 8.42 8.09 2ak5A1 LYS 64 HA 0.01 0.13 0.58 -0.75 4.32 4.28 2ak5A1 LYS 64 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 2ak5A1 LYS 64 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 2ak5A1 LYS 64 HG2 0.01 0.00 -0.03 -0.04 1.46 1.41 2ak5A1 LYS 64 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 2ak5A1 LYS 64 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2ak5A1 LYS 64 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2ak5A1 LYS 64 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2ak5A1 LYS 64 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 2ak5A1 PRO 65 HA -0.01 0.12 0.27 -0.51 4.44 4.31 2ak5A1 PRO 65 HB2 -0.01 0.01 0.07 -0.04 2.28 2.32 2ak5A1 PRO 65 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2ak5A1 PRO 65 HG2 -0.00 -0.00 0.07 -0.04 2.03 2.05 2ak5A1 PRO 65 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2ak5A1 PRO 65 HD2 0.00 0.03 0.25 -0.04 3.68 3.92 2ak5A1 PRO 65 HD3 -0.00 0.22 0.20 -0.04 3.65 4.03