============================================================================= 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 13 1.000 -8.919 32.022 20.210 -99.200 -91.000 PHE 15 1.000 -5.014 22.035 18.907 -99.200 -91.000 PHE 25 1.000 -3.328 24.731 23.510 -99.200 -91.000 HIS 32 0.900 7.354 26.951 30.676 -99.200 -91.000 TRP 41 1.040 0.154 23.215 12.794 -99.200 -91.000 TRP6 41 1.020 -1.225 22.107 14.359 -99.200 -91.000 TRP 42 1.040 5.410 28.692 16.766 -99.200 -91.000 TRP6 42 1.020 5.452 30.569 18.195 -99.200 -91.000 HIS 46 0.900 -0.665 22.258 29.461 -99.200 -91.000 TRP 52 1.040 5.204 19.092 16.673 -99.200 -91.000 TRP6 52 1.020 6.518 20.858 15.821 -99.200 -91.000 PHE 53 1.000 2.157 25.539 20.917 -99.200 -91.000 TYR 57 0.840 -6.578 27.373 18.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak5B1 GLY 3 HA2 0.00 -0.04 0.13 -0.51 4.01 3.60 2ak5B1 GLY 3 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2ak5B1 SER 4 H 0.00 0.07 0.08 -0.55 8.46 8.06 2ak5B1 SER 4 HA -0.00 0.05 0.54 -0.75 4.49 4.33 2ak5B1 SER 4 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2ak5B1 SER 4 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2ak5B1 ALA 5 H -0.00 0.08 0.16 -0.55 8.40 8.10 2ak5B1 ALA 5 HA -0.00 0.05 0.37 -0.75 4.34 4.00 2ak5B1 ALA 5 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2ak5B1 ASN 6 H -0.01 0.12 0.16 -0.55 8.53 8.25 2ak5B1 ASN 6 HA -0.01 0.02 0.33 -0.75 4.76 4.34 2ak5B1 ASN 6 HB2 -0.01 0.16 -0.02 -0.04 2.88 2.96 2ak5B1 ASN 6 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 2ak5B1 ASN 6 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 2ak5B1 ASN 6 HD22 -0.01 0.04 0.06 -0.04 7.74 7.78 2ak5B1 SER 7 H -0.01 0.10 -0.19 -0.55 8.46 7.82 2ak5B1 SER 7 HA -0.00 0.06 0.45 -0.75 4.49 4.24 2ak5B1 SER 7 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2ak5B1 SER 7 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2ak5B1 GLN 8 H 0.01 0.07 0.14 -0.55 8.47 8.14 2ak5B1 GLN 8 HA -0.01 0.05 0.48 -0.75 4.36 4.12 2ak5B1 GLN 8 HB2 0.01 -0.01 0.15 -0.04 2.15 2.25 2ak5B1 GLN 8 HB3 0.06 -0.05 0.08 -0.04 2.02 2.08 2ak5B1 GLN 8 HG2 0.05 0.05 -0.01 -0.04 2.40 2.46 2ak5B1 GLN 8 HG3 0.00 0.09 0.14 -0.04 2.39 2.58 2ak5B1 GLN 8 HE21 0.01 -0.10 -0.13 -0.04 6.97 6.71 2ak5B1 GLN 8 HE22 0.02 0.36 -0.23 -0.04 7.69 7.80 2ak5B1 LEU 9 H -0.02 0.10 0.19 -0.55 8.37 8.08 2ak5B1 LEU 9 HA 0.00 0.12 0.48 -0.75 4.35 4.20 2ak5B1 LEU 9 HB2 -0.04 -0.07 0.11 -0.04 1.64 1.61 2ak5B1 LEU 9 HB3 0.05 -0.00 -0.09 -0.04 1.64 1.56 2ak5B1 LEU 9 HG -0.01 0.05 0.01 -0.04 1.64 1.65 2ak5B1 LEU 9 HD13 -0.08 0.04 0.02 -0.04 0.93 0.87 2ak5B1 LEU 9 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.63 2ak5B1 VAL 10 H -0.00 0.27 0.23 -0.55 8.24 8.20 2ak5B1 VAL 10 HA -0.15 0.22 1.03 -0.75 4.13 4.48 2ak5B1 VAL 10 HB -0.05 0.06 0.21 -0.04 2.12 2.29 2ak5B1 VAL 10 HG13 -0.20 -0.01 -0.08 -0.04 0.97 0.64 2ak5B1 VAL 10 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.81 2ak5B1 VAL 11 H -0.11 0.66 0.33 -0.55 8.24 8.57 2ak5B1 VAL 11 HA -0.02 0.14 1.10 -0.75 4.13 4.59 2ak5B1 VAL 11 HB 0.01 -0.01 -0.24 -0.04 2.12 1.84 2ak5B1 VAL 11 HG13 0.28 -0.02 -0.33 -0.04 0.97 0.86 2ak5B1 VAL 11 HG23 -0.07 0.03 -0.22 -0.04 0.95 0.65 2ak5B1 ARG 12 H -0.08 0.63 0.28 -0.55 8.46 8.74 2ak5B1 ARG 12 HA -0.16 0.31 1.09 -0.75 4.34 4.82 2ak5B1 ARG 12 HB2 -0.08 -0.05 -0.03 -0.04 1.90 1.70 2ak5B1 ARG 12 HB3 -0.08 -0.02 0.06 -0.04 1.80 1.71 2ak5B1 ARG 12 HG2 -0.10 0.02 -0.12 -0.04 1.67 1.43 2ak5B1 ARG 12 HG3 -0.08 0.08 -0.10 -0.04 1.67 1.53 2ak5B1 ARG 12 HD2 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2ak5B1 ARG 12 HD3 -0.06 0.02 0.02 -0.04 3.22 3.17 2ak5B1 ALA 13 H -0.23 0.76 0.18 -0.55 8.40 8.57 2ak5B1 ALA 13 HA -0.17 0.11 0.51 -0.75 4.34 4.04 2ak5B1 ALA 13 HB3 -0.15 0.00 -0.01 -0.04 1.41 1.21 2ak5B1 LYS 14 H 0.00 0.82 0.43 -0.55 8.42 9.11 2ak5B1 LYS 14 HA -0.27 0.11 0.80 -0.75 4.32 4.20 2ak5B1 LYS 14 HB2 -0.14 0.12 -0.09 -0.04 1.87 1.72 2ak5B1 LYS 14 HB3 -0.87 -0.03 -0.04 -0.04 1.79 0.80 2ak5B1 LYS 14 HG2 -0.15 -0.00 -0.11 -0.04 1.46 1.15 2ak5B1 LYS 14 HG3 -0.29 -0.04 0.01 -0.04 1.46 1.10 2ak5B1 LYS 14 HD2 -0.16 0.04 -0.50 -0.04 1.69 1.04 2ak5B1 LYS 14 HD3 -0.11 0.04 -0.14 -0.04 1.68 1.43 2ak5B1 LYS 14 HE2 -0.09 -0.00 -0.07 -0.04 2.99 2.79 2ak5B1 LYS 14 HE3 -0.11 -0.03 -0.05 -0.04 2.99 2.77 2ak5B1 PHE 15 H 0.16 0.28 0.13 -0.55 8.34 8.36 2ak5B1 PHE 15 HA -0.01 0.10 0.69 -0.75 4.62 4.64 2ak5B1 PHE 15 HB2 -0.42 0.01 -0.01 -0.04 3.15 2.69 2ak5B1 PHE 15 HB3 -0.16 0.02 0.11 -0.04 3.06 2.99 2ak5B1 PHE 15 HD2 -0.25 -0.03 0.02 -0.04 7.28 6.97 2ak5B1 PHE 15 HE2 -0.14 0.02 -0.02 -0.04 7.38 7.20 2ak5B1 PHE 15 HZ -0.12 -0.03 -0.02 -0.04 7.32 7.12 2ak5B1 ASN 16 H 0.20 0.12 0.15 -0.55 8.53 8.45 2ak5B1 ASN 16 HA 0.16 0.04 0.59 -0.75 4.76 4.81 2ak5B1 ASN 16 HB2 0.10 0.00 0.09 -0.04 2.88 3.03 2ak5B1 ASN 16 HB3 0.05 0.08 0.09 -0.04 2.79 2.97 2ak5B1 ASN 16 HD21 0.05 0.03 0.05 -0.04 7.03 7.12 2ak5B1 ASN 16 HD22 0.06 0.03 0.05 -0.04 7.74 7.84 2ak5B1 PHE 17 H -0.16 0.72 0.32 -0.55 8.34 8.66 2ak5B1 PHE 17 HA -0.10 0.12 0.75 -0.75 4.62 4.63 2ak5B1 PHE 17 HB2 -0.33 0.07 -0.19 -0.04 3.15 2.66 2ak5B1 PHE 17 HB3 -1.69 -0.08 0.01 -0.04 3.06 1.25 2ak5B1 PHE 17 HD2 -0.42 0.03 -0.07 -0.04 7.28 6.78 2ak5B1 PHE 17 HE2 0.04 0.00 -0.00 -0.04 7.38 7.38 2ak5B1 PHE 17 HZ 0.39 -0.12 -0.01 -0.04 7.32 7.55 2ak5B1 GLN 18 H -0.63 0.20 0.12 -0.55 8.47 7.62 2ak5B1 GLN 18 HA -0.33 0.10 0.95 -0.75 4.36 4.33 2ak5B1 GLN 18 HB2 -0.17 -0.02 0.02 -0.04 2.15 1.94 2ak5B1 GLN 18 HB3 -0.26 -0.03 0.10 -0.04 2.02 1.80 2ak5B1 GLN 18 HG2 -0.12 -0.04 -0.05 -0.04 2.40 2.15 2ak5B1 GLN 18 HG3 -0.20 0.19 -0.37 -0.04 2.39 1.98 2ak5B1 GLN 18 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.89 2ak5B1 GLN 18 HE22 -0.08 -0.04 0.01 -0.04 7.69 7.53 2ak5B1 GLN 19 H -0.22 0.10 0.06 -0.55 8.47 7.87 2ak5B1 GLN 19 HA -0.12 0.01 0.36 -0.75 4.36 3.86 2ak5B1 GLN 19 HB2 0.10 0.06 -0.03 -0.04 2.15 2.24 2ak5B1 GLN 19 HB3 0.09 0.12 -0.44 -0.04 2.02 1.76 2ak5B1 GLN 19 HG2 -0.05 -0.12 0.04 -0.04 2.40 2.23 2ak5B1 GLN 19 HG3 0.00 -0.04 -0.18 -0.04 2.39 2.13 2ak5B1 GLN 19 HE21 0.05 -0.00 0.01 -0.04 6.97 6.99 2ak5B1 GLN 19 HE22 0.04 -0.08 -0.11 -0.04 7.69 7.50 2ak5B1 THR 20 H 0.10 0.08 0.20 -0.55 8.28 8.12 2ak5B1 THR 20 HA -0.03 0.20 0.77 -0.75 4.39 4.58 2ak5B1 THR 20 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 2ak5B1 THR 20 HG23 0.03 0.03 0.00 -0.04 1.22 1.24 2ak5B1 ASN 21 H 0.06 0.11 0.04 -0.55 8.53 8.20 2ak5B1 ASN 21 HA 0.00 0.22 0.69 -0.75 4.76 4.91 2ak5B1 ASN 21 HB2 -0.02 -0.03 -0.04 -0.04 2.88 2.74 2ak5B1 ASN 21 HB3 -0.02 -0.07 0.09 -0.04 2.79 2.75 2ak5B1 ASN 21 HD21 -0.10 0.06 -0.14 -0.04 7.03 6.81 2ak5B1 ASN 21 HD22 -0.10 -0.09 -0.21 -0.04 7.74 7.30 2ak5B1 GLU 22 H 0.02 0.17 0.13 -0.55 8.60 8.37 2ak5B1 GLU 22 HA 0.05 0.15 0.39 -0.75 4.29 4.12 2ak5B1 ASP 23 H 0.08 -0.00 -0.24 -0.55 8.40 7.69 2ak5B1 ASP 23 HA 0.16 0.26 0.66 -0.75 4.63 4.96 2ak5B1 ASP 23 HB2 0.32 0.02 0.17 -0.04 2.71 3.18 2ak5B1 ASP 23 HB3 0.13 0.00 0.05 -0.04 2.70 2.84 2ak5B1 GLU 24 H 0.17 0.38 -0.51 -0.55 8.60 8.10 2ak5B1 GLU 24 HA 0.44 0.08 1.03 -0.75 4.29 5.09 2ak5B1 GLU 24 HB2 0.23 -0.04 0.14 -0.04 2.09 2.38 2ak5B1 GLU 24 HB3 0.57 0.17 0.09 -0.04 1.99 2.77 2ak5B1 GLU 24 HG2 0.40 0.08 -0.10 -0.04 2.34 2.68 2ak5B1 GLU 24 HG3 0.12 -0.11 -0.22 -0.04 2.34 2.09 2ak5B1 LEU 25 H 0.52 0.69 0.16 -0.55 8.37 9.20 2ak5B1 LEU 25 HA 0.27 0.12 0.51 -0.75 4.35 4.49 2ak5B1 LEU 25 HB2 0.44 0.04 -0.23 -0.04 1.64 1.85 2ak5B1 LEU 25 HB3 0.54 -0.04 -0.26 -0.04 1.64 1.84 2ak5B1 LEU 25 HG 0.31 0.05 -0.13 -0.04 1.64 1.84 2ak5B1 LEU 25 HD13 0.20 0.01 -0.22 -0.04 0.93 0.89 2ak5B1 LEU 25 HD23 0.11 -0.00 -0.30 -0.04 0.89 0.65 2ak5B1 SER 26 H 0.22 0.25 0.15 -0.55 8.46 8.53 2ak5B1 SER 26 HA -0.05 0.25 0.79 -0.75 4.49 4.73 2ak5B1 SER 26 HB2 0.07 -0.00 0.15 -0.04 3.95 4.13 2ak5B1 SER 26 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 2ak5B1 PHE 27 H -0.38 0.54 0.30 -0.55 8.34 8.25 2ak5B1 PHE 27 HA 0.01 0.13 0.63 -0.75 4.62 4.64 2ak5B1 PHE 27 HB2 -0.25 -0.02 0.05 -0.04 3.15 2.89 2ak5B1 PHE 27 HB3 -0.32 0.08 -0.19 -0.04 3.06 2.59 2ak5B1 PHE 27 HD2 0.00 0.01 -0.48 -0.04 7.28 6.78 2ak5B1 PHE 27 HE2 0.10 0.07 -0.16 -0.04 7.38 7.34 2ak5B1 PHE 27 HZ -0.07 -0.00 -0.15 -0.04 7.32 7.06 2ak5B1 SER 28 H 0.18 0.19 0.16 -0.55 8.46 8.44 2ak5B1 SER 28 HA 0.13 0.09 0.95 -0.75 4.49 4.90 2ak5B1 SER 28 HB2 0.09 0.01 0.03 -0.04 3.95 4.04 2ak5B1 SER 28 HB3 0.07 0.06 0.05 -0.04 3.93 4.08 2ak5B1 LYS 29 H 0.10 0.06 -0.06 -0.55 8.42 7.97 2ak5B1 LYS 29 HA 0.05 0.07 0.02 -0.75 4.32 3.71 2ak5B1 LYS 29 HB2 0.01 -0.11 -0.20 -0.04 1.87 1.54 2ak5B1 LYS 29 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.72 2ak5B1 LYS 29 HG2 -0.07 0.01 -0.25 -0.04 1.46 1.11 2ak5B1 LYS 29 HG3 -0.14 0.07 -0.20 -0.04 1.46 1.15 2ak5B1 LYS 29 HD2 -0.15 0.06 -0.04 -0.04 1.69 1.52 2ak5B1 LYS 29 HD3 -0.06 -0.08 -0.05 -0.04 1.68 1.45 2ak5B1 LYS 29 HE2 -0.11 -0.04 -0.03 -0.04 2.99 2.77 2ak5B1 LYS 29 HE3 -0.23 0.10 0.05 -0.04 2.99 2.86 2ak5B1 GLY 30 H -0.05 0.73 0.22 -0.55 8.43 8.78 2ak5B1 GLY 30 HA2 -0.05 0.01 0.37 -0.51 4.01 3.83 2ak5B1 GLY 30 HA3 -0.02 0.11 0.70 -0.51 4.01 4.29 2ak5B1 ASP 31 H -0.01 0.54 -0.24 -0.55 8.40 8.14 2ak5B1 ASP 31 HA 0.00 0.02 0.43 -0.75 4.63 4.33 2ak5B1 ASP 31 HB2 -0.13 0.07 0.13 -0.04 2.71 2.74 2ak5B1 ASP 31 HB3 -0.36 0.03 -0.01 -0.04 2.70 2.31 2ak5B1 VAL 32 H 0.02 0.11 0.25 -0.55 8.24 8.06 2ak5B1 VAL 32 HA -0.15 0.29 1.00 -0.75 4.13 4.51 2ak5B1 VAL 32 HB 0.00 -0.08 0.18 -0.04 2.12 2.19 2ak5B1 VAL 32 HG13 -0.19 0.00 -0.10 -0.04 0.97 0.64 2ak5B1 VAL 32 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 2ak5B1 ILE 33 H -0.23 0.71 0.34 -0.55 8.25 8.52 2ak5B1 ILE 33 HA -0.04 0.30 1.04 -0.75 4.18 4.72 2ak5B1 ILE 33 HB -0.42 -0.06 -0.07 -0.04 1.89 1.30 2ak5B1 ILE 33 HG12 -0.47 0.05 -0.31 -0.04 1.49 0.73 2ak5B1 ILE 33 HG13 -0.55 -0.05 -0.52 -0.04 1.21 0.04 2ak5B1 ILE 33 HG23 -0.31 0.02 -0.32 -0.04 0.93 0.28 2ak5B1 ILE 33 HD13 -1.43 -0.01 -0.29 -0.04 0.88 -0.90 2ak5B1 HIS 34 H 0.16 0.50 0.31 -0.55 8.41 8.82 2ak5B1 HIS 34 HA 0.01 0.26 0.95 -0.75 4.63 5.09 2ak5B1 HIS 34 HB2 0.00 -0.09 0.20 -0.04 3.26 3.34 2ak5B1 HIS 34 HB3 -0.00 0.07 0.03 -0.04 3.20 3.26 2ak5B1 HIS 34 HD2 0.01 0.04 -0.02 -0.04 6.97 6.96 2ak5B1 HIS 34 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2ak5B1 VAL 35 H 0.06 0.56 0.20 -0.55 8.24 8.51 2ak5B1 VAL 35 HA 0.15 0.07 0.60 -0.75 4.13 4.19 2ak5B1 VAL 35 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 2ak5B1 VAL 35 HG13 -0.17 0.01 -0.25 -0.04 0.97 0.52 2ak5B1 VAL 35 HG23 0.29 0.02 -0.16 -0.04 0.95 1.06 2ak5B1 THR 36 H -0.02 0.54 0.30 -0.55 8.28 8.55 2ak5B1 THR 36 HA -0.05 0.19 0.89 -0.75 4.39 4.67 2ak5B1 THR 36 HB -0.08 -0.00 -0.03 -0.04 4.32 4.17 2ak5B1 THR 36 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.03 2ak5B1 ARG 37 H -0.18 0.40 0.22 -0.55 8.46 8.34 2ak5B1 ARG 37 HA -0.14 0.22 0.85 -0.75 4.34 4.52 2ak5B1 ARG 37 HB2 -0.42 -0.13 0.11 -0.04 1.90 1.41 2ak5B1 ARG 37 HB3 -0.01 0.07 -0.07 -0.04 1.80 1.74 2ak5B1 ARG 37 HG2 -0.03 0.09 -0.01 -0.04 1.67 1.68 2ak5B1 ARG 37 HG3 -0.14 -0.03 -0.40 -0.04 1.67 1.06 2ak5B1 ARG 37 HD2 -0.21 -0.05 -0.09 -0.04 3.22 2.83 2ak5B1 ARG 37 HD3 0.23 0.02 -0.06 -0.04 3.22 3.36 2ak5B1 VAL 38 H -0.26 0.24 0.09 -0.55 8.24 7.77 2ak5B1 VAL 38 HA -1.26 0.11 0.90 -0.75 4.13 3.12 2ak5B1 VAL 38 HB -0.40 0.02 0.12 -0.04 2.12 1.82 2ak5B1 VAL 38 HG13 -0.63 -0.00 -0.14 -0.04 0.97 0.16 2ak5B1 VAL 38 HG23 -1.01 0.01 -0.08 -0.04 0.95 -0.17 2ak5B1 GLU 39 H -0.04 0.30 0.18 -0.55 8.60 8.49 2ak5B1 GLU 39 HA 0.07 0.12 0.75 -0.75 4.29 4.47 2ak5B1 GLU 39 HB2 0.38 0.16 0.05 -0.04 2.09 2.63 2ak5B1 GLU 39 HB3 0.18 0.10 0.07 -0.04 1.99 2.30 2ak5B1 GLU 39 HG2 0.12 0.05 0.02 -0.04 2.34 2.49 2ak5B1 GLU 39 HG3 0.24 -0.11 -0.44 -0.04 2.34 1.99 2ak5B1 GLU 40 H 0.12 0.13 0.15 -0.55 8.60 8.45 2ak5B1 GLU 40 HA 0.20 0.05 0.65 -0.75 4.29 4.44 2ak5B1 GLU 40 HB2 0.09 -0.02 0.13 -0.04 2.09 2.25 2ak5B1 GLU 40 HB3 0.09 0.03 0.11 -0.04 1.99 2.19 2ak5B1 GLY 41 H 0.10 0.12 0.18 -0.55 8.43 8.29 2ak5B1 GLY 41 HA2 0.09 0.04 0.33 -0.51 4.01 3.96 2ak5B1 GLY 41 HA3 0.12 0.26 0.87 -0.51 4.01 4.75 2ak5B1 GLY 42 H 0.10 0.11 0.01 -0.55 8.43 8.11 2ak5B1 GLY 42 HA2 -0.16 -0.02 0.33 -0.51 4.01 3.64 2ak5B1 GLY 42 HA3 -0.09 0.18 0.51 -0.51 4.01 4.10 2ak5B1 TRP 43 H 0.30 0.25 -0.26 -0.55 7.97 7.71 2ak5B1 TRP 43 HA -0.08 0.23 1.04 -0.75 4.62 5.05 2ak5B1 TRP 43 HB2 -0.03 0.00 -0.06 -0.04 3.23 3.10 2ak5B1 TRP 43 HB3 0.18 0.01 -0.08 -0.04 3.23 3.30 2ak5B1 TRP 43 HD1 -0.06 0.16 -0.27 -0.04 7.22 7.01 2ak5B1 TRP 43 HE1 -0.05 0.01 -0.06 -0.04 10.20 10.06 2ak5B1 TRP 43 HE3 0.14 -0.01 -0.30 -0.04 7.59 7.37 2ak5B1 TRP 43 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.37 2ak5B1 TRP 43 HZ3 0.14 0.06 -0.19 -0.04 7.13 7.10 2ak5B1 TRP 43 HH2 0.23 0.00 -0.03 -0.04 7.19 7.35 2ak5B1 TRP 44 H -0.17 0.62 0.33 -0.55 7.97 8.20 2ak5B1 TRP 44 HA 0.09 0.18 0.95 -0.75 4.62 5.09 2ak5B1 TRP 44 HB2 -1.03 -0.03 -0.02 -0.04 3.23 2.11 2ak5B1 TRP 44 HB3 -0.30 0.12 0.08 -0.04 3.23 3.09 2ak5B1 TRP 44 HD1 0.04 0.27 -0.33 -0.04 7.22 7.16 2ak5B1 TRP 44 HE1 0.01 0.08 -0.02 -0.04 10.20 10.23 2ak5B1 TRP 44 HE3 0.13 0.01 -0.13 -0.04 7.59 7.57 2ak5B1 TRP 44 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.36 2ak5B1 TRP 44 HZ3 0.05 -0.01 -0.13 -0.04 7.13 7.01 2ak5B1 TRP 44 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 2ak5B1 GLU 45 H -0.25 0.63 0.38 -0.55 8.60 8.81 2ak5B1 GLU 45 HA -0.44 0.31 0.96 -0.75 4.29 4.37 2ak5B1 GLU 45 HB2 -2.42 0.01 -0.05 -0.04 2.09 -0.41 2ak5B1 GLU 45 HB3 -0.64 -0.13 0.09 -0.04 1.99 1.26 2ak5B1 GLU 45 HG2 -0.40 0.05 -0.05 -0.04 2.34 1.90 2ak5B1 GLU 45 HG3 -1.24 0.00 -0.21 -0.04 2.34 0.85 2ak5B1 GLY 46 H 0.12 0.70 0.36 -0.55 8.43 9.06 2ak5B1 GLY 46 HA2 0.09 -0.00 0.74 -0.51 4.01 4.33 2ak5B1 GLY 46 HA3 0.26 0.03 0.22 -0.51 4.01 4.01 2ak5B1 THR 47 H 0.10 0.66 0.37 -0.55 8.28 8.85 2ak5B1 THR 47 HA 0.08 0.40 1.25 -0.75 4.39 5.36 2ak5B1 THR 47 HB 0.03 -0.02 -0.03 -0.04 4.32 4.26 2ak5B1 THR 47 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 2ak5B1 HIS 48 H 0.11 0.67 0.29 -0.55 8.41 8.93 2ak5B1 HIS 48 HA 0.05 0.07 0.67 -0.75 4.63 4.67 2ak5B1 HIS 48 HB2 -0.04 0.11 -0.07 -0.04 3.26 3.22 2ak5B1 HIS 48 HB3 0.05 -0.01 -0.09 -0.04 3.20 3.11 2ak5B1 HIS 48 HD2 -0.00 0.26 0.18 -0.04 6.97 7.36 2ak5B1 HIS 48 HE1 0.10 0.00 0.04 -0.04 7.75 7.84 2ak5B1 ASN 49 H -0.31 0.19 0.19 -0.55 8.53 8.05 2ak5B1 GLY 50 H -0.05 0.02 -0.27 -0.55 8.43 7.58 2ak5B1 GLY 50 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.74 2ak5B1 GLY 50 HA3 -0.02 0.17 0.61 -0.51 4.01 4.25 2ak5B1 ARG 51 H 0.02 0.45 -0.19 -0.55 8.46 8.18 2ak5B1 ARG 51 HA 0.03 0.23 1.03 -0.75 4.34 4.87 2ak5B1 ARG 51 HB2 0.06 0.00 0.11 -0.04 1.90 2.02 2ak5B1 ARG 51 HB3 0.04 0.03 -0.12 -0.04 1.80 1.71 2ak5B1 ARG 51 HG2 0.08 0.10 0.00 -0.04 1.67 1.81 2ak5B1 ARG 51 HG3 0.11 -0.05 -0.24 -0.04 1.67 1.45 2ak5B1 ARG 51 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.21 2ak5B1 ARG 51 HD3 0.11 -0.04 -0.02 -0.04 3.22 3.23 2ak5B1 THR 52 H 0.05 0.21 0.18 -0.55 8.28 8.17 2ak5B1 THR 52 HA 0.05 0.31 1.04 -0.75 4.39 5.04 2ak5B1 THR 52 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 2ak5B1 THR 52 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.97 2ak5B1 GLY 53 H 0.07 0.63 0.37 -0.55 8.43 8.95 2ak5B1 GLY 53 HA2 0.09 0.16 0.57 -0.51 4.01 4.31 2ak5B1 GLY 53 HA3 0.20 0.04 0.08 -0.51 4.01 3.82 2ak5B1 TRP 54 H 0.47 0.73 0.47 -0.55 7.97 9.09 2ak5B1 TRP 54 HA 0.27 0.26 0.82 -0.75 4.62 5.21 2ak5B1 TRP 54 HB2 0.14 -0.02 0.07 -0.04 3.23 3.39 2ak5B1 TRP 54 HB3 0.30 -0.01 -0.01 -0.04 3.23 3.47 2ak5B1 TRP 54 HD1 0.06 0.17 0.07 -0.04 7.22 7.49 2ak5B1 TRP 54 HE1 0.03 -0.00 -0.05 -0.04 10.20 10.14 2ak5B1 TRP 54 HE3 0.20 0.03 -0.49 -0.04 7.59 7.28 2ak5B1 TRP 54 HZ2 0.03 0.00 -0.08 -0.04 7.44 7.35 2ak5B1 TRP 54 HZ3 0.13 0.15 -0.23 -0.04 7.13 7.14 2ak5B1 TRP 54 HH2 0.04 0.00 -0.12 -0.04 7.19 7.07 2ak5B1 PHE 55 H 0.30 0.64 0.39 -0.55 8.34 9.12 2ak5B1 PHE 55 HA 0.14 0.12 0.59 -0.75 4.62 4.73 2ak5B1 PHE 55 HB2 0.19 0.05 -0.04 -0.04 3.15 3.31 2ak5B1 PHE 55 HB3 0.36 0.03 -0.29 -0.04 3.06 3.12 2ak5B1 PHE 55 HD2 0.02 0.14 -0.37 -0.04 7.28 7.03 2ak5B1 PHE 55 HE2 -0.00 -0.03 -0.50 -0.04 7.38 6.81 2ak5B1 PHE 55 HZ 0.28 -0.01 -0.31 -0.04 7.32 7.25 2ak5B1 PRO 56 HA -1.35 0.36 0.76 -0.51 4.44 3.70 2ak5B1 PRO 56 HB2 -0.65 -0.07 0.04 -0.04 2.28 1.55 2ak5B1 PRO 56 HB3 -1.33 0.08 0.13 -0.04 2.02 0.87 2ak5B1 PRO 56 HG2 -0.69 -0.02 0.11 -0.04 2.03 1.39 2ak5B1 PRO 56 HG3 -1.96 0.10 0.06 -0.04 2.03 0.18 2ak5B1 PRO 56 HD2 -0.91 0.13 0.17 -0.04 3.68 3.03 2ak5B1 PRO 56 HD3 -1.68 0.15 0.12 -0.04 3.65 2.20 2ak5B1 SER 57 H -0.66 0.50 0.10 -0.55 8.46 7.85 2ak5B1 SER 57 HA -0.69 0.08 0.27 -0.75 4.49 3.40 2ak5B1 SER 57 HB2 -1.76 0.04 0.00 -0.04 3.95 2.19 2ak5B1 SER 57 HB3 -1.99 0.00 -0.08 -0.04 3.93 1.83 2ak5B1 ASN 58 H -0.32 0.10 -0.31 -0.55 8.53 7.45 2ak5B1 ASN 58 HA -0.15 0.22 0.66 -0.75 4.76 4.73 2ak5B1 ASN 58 HB2 -0.07 0.04 0.14 -0.04 2.88 2.95 2ak5B1 ASN 58 HB3 -0.14 -0.03 0.06 -0.04 2.79 2.64 2ak5B1 ASN 58 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.93 2ak5B1 ASN 58 HD22 -0.07 0.01 0.00 -0.04 7.74 7.64 2ak5B1 TYR 59 H 0.06 0.47 -0.47 -0.55 8.29 7.80 2ak5B1 TYR 59 HA 0.21 0.16 0.79 -0.75 4.56 4.97 2ak5B1 TYR 59 HB2 0.01 0.21 0.06 -0.04 3.06 3.31 2ak5B1 TYR 59 HB3 0.30 -0.06 0.03 -0.04 2.98 3.21 2ak5B1 TYR 59 HD2 0.02 -0.05 -0.32 -0.04 7.15 6.77 2ak5B1 TYR 59 HE2 -0.02 0.11 -0.01 -0.04 6.85 6.89 2ak5B1 VAL 60 H -0.02 0.31 -0.27 -0.55 8.24 7.71 2ak5B1 VAL 60 HA -0.04 0.22 1.00 -0.75 4.13 4.56 2ak5B1 VAL 60 HB -0.09 -0.04 -0.22 -0.04 2.12 1.73 2ak5B1 VAL 60 HG13 -0.21 -0.01 -0.40 -0.04 0.97 0.31 2ak5B1 VAL 60 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.68 2ak5B1 ARG 61 H -0.06 0.50 0.21 -0.55 8.46 8.55 2ak5B1 ARG 61 HA -0.03 0.12 0.80 -0.75 4.34 4.48 2ak5B1 ARG 61 HB2 -0.05 0.03 -0.11 -0.04 1.90 1.73 2ak5B1 ARG 61 HB3 -0.05 -0.00 0.08 -0.04 1.80 1.79 2ak5B1 ARG 61 HG2 -0.02 0.15 -0.13 -0.04 1.67 1.63 2ak5B1 ARG 61 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 2ak5B1 GLU 62 H 0.05 0.13 0.10 -0.55 8.60 8.32 2ak5B1 GLU 62 HA 0.06 0.06 0.61 -0.75 4.29 4.26 2ak5B1 GLU 62 HB2 0.18 -0.05 0.04 -0.04 2.09 2.22 2ak5B1 GLU 62 HB3 0.08 -0.03 0.06 -0.04 1.99 2.06 2ak5B1 GLU 62 HG2 0.04 0.13 -0.48 -0.04 2.34 1.98 2ak5B1 GLU 62 HG3 0.08 -0.01 -0.03 -0.04 2.34 2.34 2ak5B1 ILE 63 H -0.01 0.70 0.42 -0.55 8.25 8.81 2ak5B1 ILE 63 HA -0.01 0.06 0.77 -0.75 4.18 4.24 2ak5B1 ILE 63 HB -0.03 -0.01 0.16 -0.04 1.89 1.97 2ak5B1 ILE 63 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 2ak5B1 ILE 63 HG13 -0.05 -0.05 -0.06 -0.04 1.21 1.01 2ak5B1 ILE 63 HG23 -0.02 0.00 -0.07 -0.04 0.93 0.80 2ak5B1 ILE 63 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 2ak5B1 LYS 64 H 0.00 0.15 0.08 -0.55 8.42 8.10 2ak5B1 LYS 64 HA 0.01 0.10 0.47 -0.75 4.32 4.15 2ak5B1 LYS 64 HB2 0.01 -0.05 0.11 -0.04 1.87 1.89 2ak5B1 LYS 64 HB3 0.01 0.14 -0.09 -0.04 1.79 1.80 2ak5B1 LYS 64 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 2ak5B1 LYS 64 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2ak5B1 LYS 64 HD2 0.04 -0.08 -0.18 -0.04 1.69 1.43 2ak5B1 LYS 64 HD3 0.02 0.08 0.01 -0.04 1.68 1.74 2ak5B1 LYS 64 HE2 0.04 -0.04 0.02 -0.04 2.99 2.98 2ak5B1 LYS 64 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 2ak5B1 PRO 65 HA 0.00 0.09 0.65 -0.51 4.44 4.67 2ak5B1 PRO 65 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 2ak5B1 PRO 65 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2ak5B1 PRO 65 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 2ak5B1 PRO 65 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2ak5B1 PRO 65 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2ak5B1 PRO 65 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 2ak5B1 SER 66 H 0.00 0.08 -0.03 -0.55 8.46 7.96 2ak5B1 SER 66 HA 0.00 0.07 0.24 -0.75 4.49 4.05 2ak5B1 SER 66 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2ak5B1 SER 66 HB3 0.00 0.00 0.07 -0.04 3.93 3.96