============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 -4.755 47.040 -90.651 -99.200 -91.000 TRP 18 1.040 -2.919 46.359-104.088 -99.200 -91.000 TRP6 18 1.020 -4.606 47.515-105.239 -99.200 -91.000 PHE 21 1.000 2.139 42.724-104.364 -99.200 -91.000 TYR 43 0.840 1.960 34.053 -90.602 -99.200 -91.000 HIS 52 0.900 -7.183 46.831 -99.904 -99.200 -91.000 HIS 61 0.900 -17.688 55.364-110.239 -99.200 -91.000 TYR 62 0.840 -21.570 56.767-106.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hkzN1 MET 1 HA 0.02 -0.33 0.16 -0.75 4.52 3.62 3hkzN1 MET 1 HB2 0.01 0.04 0.05 -0.04 2.15 2.21 3hkzN1 MET 1 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.92 3hkzN1 MET 1 HG2 0.02 -0.05 -0.04 -0.04 2.63 2.51 3hkzN1 MET 1 HG3 0.01 0.03 0.01 -0.04 2.56 2.57 3hkzN1 MET 1 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.01 3hkzN1 LEU 2 H 0.01 -0.23 0.07 -0.55 8.37 7.68 3hkzN1 LEU 2 HA -0.07 -0.07 0.35 -0.75 4.35 3.82 3hkzN1 LEU 2 HB2 -0.04 0.27 -0.20 -0.04 1.64 1.63 3hkzN1 LEU 2 HB3 -0.10 0.10 0.12 -0.04 1.64 1.72 3hkzN1 LEU 2 HG -0.00 -0.08 -0.04 -0.04 1.64 1.48 3hkzN1 LEU 2 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 3hkzN1 LEU 2 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.88 3hkzN1 ILE 3 H -0.29 0.04 0.13 -0.55 8.25 7.58 3hkzN1 ILE 3 HA -1.30 0.15 0.50 -0.75 4.18 2.79 3hkzN1 ILE 3 HB -0.35 -0.12 -0.10 -0.04 1.89 1.28 3hkzN1 ILE 3 HG12 -1.56 0.04 0.01 -0.04 1.49 -0.06 3hkzN1 ILE 3 HG13 -1.03 -0.06 0.01 -0.04 1.21 0.09 3hkzN1 ILE 3 HG23 -0.55 0.04 -0.03 -0.04 0.93 0.35 3hkzN1 ILE 3 HD13 -0.15 -0.01 0.06 -0.04 0.88 0.74 3hkzN1 PRO 4 HA -0.18 0.11 0.60 -0.51 4.44 4.47 3hkzN1 PRO 4 HB2 -0.50 0.10 -0.03 -0.04 2.28 1.82 3hkzN1 PRO 4 HB3 -0.23 0.07 0.07 -0.04 2.02 1.89 3hkzN1 PRO 4 HG2 -0.57 -0.02 0.07 -0.04 2.03 1.46 3hkzN1 PRO 4 HG3 -0.30 0.12 0.05 -0.04 2.03 1.86 3hkzN1 PRO 4 HD2 -0.52 0.01 0.13 -0.04 3.68 3.26 3hkzN1 PRO 4 HD3 -0.94 0.14 0.22 -0.04 3.65 3.03 3hkzN1 ILE 5 H -0.10 0.21 0.20 -0.55 8.25 8.01 3hkzN1 ILE 5 HA -0.08 -0.27 0.64 -0.75 4.18 3.72 3hkzN1 ILE 5 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 3hkzN1 ILE 5 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.46 3hkzN1 ILE 5 HG13 -0.03 0.09 -0.32 -0.04 1.21 0.92 3hkzN1 ILE 5 HG23 -0.03 0.04 0.14 -0.04 0.93 1.04 3hkzN1 ILE 5 HD13 -0.02 -0.06 0.04 -0.04 0.88 0.80 3hkzN1 ARG 6 H -0.08 -0.30 0.20 -0.55 8.46 7.73 3hkzN1 ARG 6 HA -0.07 0.24 0.45 -0.75 4.34 4.20 3hkzN1 ARG 6 HB2 -0.03 0.17 -0.21 -0.04 1.90 1.78 3hkzN1 ARG 6 HB3 -0.03 0.05 -0.12 -0.04 1.80 1.66 3hkzN1 ARG 6 HG2 -0.02 0.39 -0.23 -0.04 1.67 1.76 3hkzN1 ARG 6 HG3 -0.03 -0.26 -0.14 -0.04 1.67 1.20 3hkzN1 ARG 6 HD2 -0.01 -0.10 -0.12 -0.04 3.22 2.95 3hkzN1 ARG 6 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.12 3hkzN1 CYS 7 H -0.10 0.27 -0.02 -0.55 8.50 8.10 3hkzN1 CYS 7 HA -0.36 0.14 0.64 -0.75 4.58 4.25 3hkzN1 CYS 7 HB2 -0.14 0.11 0.08 -0.04 2.97 2.98 3hkzN1 CYS 7 HB3 -0.08 -0.10 0.09 -0.04 2.97 2.83 3hkzN1 PHE 8 H -0.55 0.17 0.14 -0.55 8.34 7.55 3hkzN1 PHE 8 HA -0.03 0.14 0.27 -0.75 4.62 4.25 3hkzN1 PHE 8 HB2 -0.02 -0.11 0.12 -0.04 3.15 3.09 3hkzN1 PHE 8 HB3 -0.02 0.06 0.02 -0.04 3.06 3.07 3hkzN1 PHE 8 HD2 -0.03 0.00 0.04 -0.04 7.28 7.25 3hkzN1 PHE 8 HE2 -0.05 0.02 0.02 -0.04 7.38 7.34 3hkzN1 PHE 8 HZ -0.07 0.03 0.02 -0.04 7.32 7.27 3hkzN1 THR 9 H 0.10 -0.01 -0.19 -0.55 8.28 7.63 3hkzN1 THR 9 HA 0.06 0.13 0.33 -0.75 4.39 4.15 3hkzN1 THR 9 HB 0.00 -0.20 0.07 -0.04 4.32 4.15 3hkzN1 THR 9 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 3hkzN1 CYS 10 H -0.02 -0.06 -0.10 -0.55 8.50 7.77 3hkzN1 CYS 10 HA -0.02 0.22 0.48 -0.75 4.58 4.50 3hkzN1 CYS 10 HB2 -0.04 0.08 0.08 -0.04 2.97 3.04 3hkzN1 CYS 10 HB3 -0.06 -0.12 0.01 -0.04 2.97 2.77 3hkzN1 GLY 11 H -0.02 0.20 -0.08 -0.55 8.43 7.98 3hkzN1 GLY 11 HA2 -0.01 0.16 0.23 -0.51 4.01 3.88 3hkzN1 GLY 11 HA3 -0.00 0.13 0.35 -0.51 4.01 3.97 3hkzN1 SER 12 H -0.03 -0.10 -0.33 -0.55 8.46 7.45 3hkzN1 SER 12 HA -0.01 0.15 0.55 -0.75 4.49 4.43 3hkzN1 SER 12 HB2 -0.01 0.01 0.15 -0.04 3.95 4.07 3hkzN1 SER 12 HB3 -0.02 -0.00 0.05 -0.04 3.93 3.91 3hkzN1 LEU 13 H -0.00 0.14 0.15 -0.55 8.37 8.10 3hkzN1 LEU 13 HA -0.03 0.07 0.73 -0.75 4.35 4.37 3hkzN1 LEU 13 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 3hkzN1 LEU 13 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 3hkzN1 LEU 13 HG -0.01 0.05 0.01 -0.04 1.64 1.66 3hkzN1 LEU 13 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 3hkzN1 LEU 13 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 3hkzN1 ILE 14 H -0.04 -0.09 0.16 -0.55 8.25 7.74 3hkzN1 ILE 14 HA -0.03 0.27 0.81 -0.75 4.18 4.48 3hkzN1 ILE 14 HB -0.15 0.08 0.04 -0.04 1.89 1.83 3hkzN1 ILE 14 HG12 -0.10 -0.14 -0.50 -0.04 1.49 0.71 3hkzN1 ILE 14 HG13 -0.18 -0.01 -0.18 -0.04 1.21 0.80 3hkzN1 ILE 14 HG23 -0.19 0.00 -0.15 -0.04 0.93 0.55 3hkzN1 ILE 14 HD13 -0.08 0.06 0.09 -0.04 0.88 0.92 3hkzN1 ALA 15 H -0.07 0.15 0.14 -0.55 8.40 8.07 3hkzN1 ALA 15 HA -0.03 0.07 0.14 -0.75 4.34 3.77 3hkzN1 ALA 15 HB3 -0.05 0.04 -0.05 -0.04 1.41 1.32 3hkzN1 ASP 16 H 0.04 0.02 -0.13 -0.55 8.40 7.78 3hkzN1 ASP 16 HA 0.08 0.06 0.27 -0.75 4.63 4.28 3hkzN1 ASP 16 HB2 0.06 0.08 0.00 -0.04 2.71 2.80 3hkzN1 ASP 16 HB3 0.04 -0.01 0.09 -0.04 2.70 2.78 3hkzN1 LYS 17 H 0.16 0.35 -0.32 -0.55 8.42 8.06 3hkzN1 LYS 17 HA 0.16 0.10 0.34 -0.75 4.32 4.17 3hkzN1 LYS 17 HB2 0.31 0.13 0.04 -0.04 1.87 2.32 3hkzN1 LYS 17 HB3 0.40 0.01 0.04 -0.04 1.79 2.20 3hkzN1 LYS 17 HG2 0.10 0.02 -0.00 -0.04 1.46 1.54 3hkzN1 LYS 17 HG3 0.11 -0.13 -0.10 -0.04 1.46 1.30 3hkzN1 LYS 17 HD2 0.12 0.02 -0.06 -0.04 1.69 1.73 3hkzN1 LYS 17 HD3 0.15 0.11 0.04 -0.04 1.68 1.94 3hkzN1 LYS 17 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 3hkzN1 LYS 17 HE3 0.06 -0.07 -0.04 -0.04 2.99 2.90 3hkzN1 TRP 18 H 0.37 0.63 -0.11 -0.55 7.97 8.31 3hkzN1 TRP 18 HA 0.31 0.00 0.30 -0.75 4.62 4.47 3hkzN1 TRP 18 HB2 0.01 0.01 0.10 -0.04 3.23 3.31 3hkzN1 TRP 18 HB3 0.07 0.03 0.12 -0.04 3.23 3.41 3hkzN1 TRP 18 HD1 -0.20 0.00 0.03 -0.04 7.22 7.01 3hkzN1 TRP 18 HE1 0.00 0.16 0.03 -0.04 10.20 10.35 3hkzN1 TRP 18 HE3 0.06 0.02 -0.06 -0.04 7.59 7.57 3hkzN1 TRP 18 HZ2 -0.05 0.17 -0.04 -0.04 7.44 7.48 3hkzN1 TRP 18 HZ3 0.04 0.01 -0.03 -0.04 7.13 7.11 3hkzN1 TRP 18 HH2 -0.01 0.06 -0.02 -0.04 7.19 7.19 3hkzN1 GLN 19 H 0.25 0.27 -0.12 -0.55 8.47 8.32 3hkzN1 GLN 19 HA -0.30 0.01 0.31 -0.75 4.36 3.62 3hkzN1 GLN 19 HB2 0.06 0.08 0.11 -0.04 2.15 2.36 3hkzN1 GLN 19 HB3 -0.00 0.02 0.17 -0.04 2.02 2.17 3hkzN1 GLN 19 HG2 0.43 -0.08 0.01 -0.04 2.40 2.71 3hkzN1 GLN 19 HG3 0.23 0.06 0.04 -0.04 2.39 2.68 3hkzN1 GLN 19 HE21 0.15 0.01 0.00 -0.04 6.97 7.09 3hkzN1 GLN 19 HE22 0.20 -0.00 0.00 -0.04 7.69 7.84 3hkzN1 SER 20 H -0.02 0.27 -0.50 -0.55 8.46 7.65 3hkzN1 SER 20 HA -0.12 0.08 0.58 -0.75 4.49 4.28 3hkzN1 SER 20 HB2 -0.17 -0.01 0.08 -0.04 3.95 3.81 3hkzN1 SER 20 HB3 -0.08 0.04 -0.00 -0.04 3.93 3.85 3hkzN1 PHE 21 H 0.04 0.44 0.30 -0.55 8.34 8.57 3hkzN1 PHE 21 HA -0.09 0.14 0.58 -0.75 4.62 4.49 3hkzN1 PHE 21 HB2 -0.33 0.03 0.32 -0.04 3.15 3.13 3hkzN1 PHE 21 HB3 -0.09 0.03 0.00 -0.04 3.06 2.96 3hkzN1 PHE 21 HD2 0.01 0.02 -0.02 -0.04 7.28 7.24 3hkzN1 PHE 21 HE2 0.06 -0.06 -0.21 -0.04 7.38 7.12 3hkzN1 PHE 21 HZ 0.04 0.05 -0.09 -0.04 7.32 7.28 3hkzN1 ILE 22 H -0.41 0.23 0.13 -0.55 8.25 7.65 3hkzN1 ILE 22 HA -0.09 0.10 0.39 -0.75 4.18 3.83 3hkzN1 ILE 22 HB -0.19 0.05 0.03 -0.04 1.89 1.75 3hkzN1 ILE 22 HG12 -0.52 0.04 -0.15 -0.04 1.49 0.82 3hkzN1 ILE 22 HG13 -1.46 0.04 -0.02 -0.04 1.21 -0.28 3hkzN1 ILE 22 HG23 -0.06 0.02 0.02 -0.04 0.93 0.87 3hkzN1 ILE 22 HD13 -0.98 -0.10 -0.00 -0.04 0.88 -0.25 3hkzN1 THR 23 H -0.26 -0.00 -0.52 -0.55 8.28 6.95 3hkzN1 THR 23 HA -0.12 0.07 0.35 -0.75 4.39 3.93 3hkzN1 THR 23 HB -0.13 -0.08 -0.16 -0.04 4.32 3.90 3hkzN1 THR 23 HG23 -0.08 0.02 -0.11 -0.04 1.22 1.01 3hkzN1 ARG 24 H -0.11 0.38 -0.21 -0.55 8.46 7.96 3hkzN1 ARG 24 HA -0.06 -0.00 0.31 -0.75 4.34 3.83 3hkzN1 ARG 24 HB2 -0.09 0.11 0.14 -0.04 1.90 2.02 3hkzN1 ARG 24 HB3 -0.07 -0.06 -0.08 -0.04 1.80 1.55 3hkzN1 ARG 24 HG2 -0.08 -0.09 0.04 -0.04 1.67 1.50 3hkzN1 ARG 24 HG3 -0.12 0.19 0.19 -0.04 1.67 1.89 3hkzN1 ARG 24 HD2 -0.17 0.02 0.05 -0.04 3.22 3.08 3hkzN1 ARG 24 HD3 -0.10 -0.08 -0.02 -0.04 3.22 2.98 3hkzN1 VAL 25 H -0.05 0.61 -0.19 -0.55 8.24 8.06 3hkzN1 VAL 25 HA -0.01 0.36 0.20 -0.75 4.13 3.91 3hkzN1 VAL 25 HB -0.02 -0.10 0.09 -0.04 2.12 2.04 3hkzN1 VAL 25 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 3hkzN1 VAL 25 HG23 0.04 0.03 -0.00 -0.04 0.95 0.97 3hkzN1 ASN 26 H -0.05 0.47 -0.27 -0.55 8.53 8.13 3hkzN1 ASN 26 HA -0.02 0.01 0.55 -0.75 4.76 4.55 3hkzN1 ASN 26 HB2 -0.04 0.14 0.11 -0.04 2.88 3.05 3hkzN1 ASN 26 HB3 -0.02 -0.09 0.07 -0.04 2.79 2.71 3hkzN1 ASN 26 HD21 -0.03 -0.10 0.01 -0.04 7.03 6.87 3hkzN1 ASN 26 HD22 -0.06 0.06 0.00 -0.04 7.74 7.71 3hkzN1 ALA 27 H -0.04 0.43 -0.34 -0.55 8.40 7.90 3hkzN1 ALA 27 HA -0.02 0.04 0.79 -0.75 4.34 4.39 3hkzN1 ALA 27 HB3 -0.03 -0.03 0.13 -0.04 1.41 1.44 3hkzN1 GLY 28 H -0.01 0.24 -0.52 -0.55 8.43 7.60 3hkzN1 GLY 28 HA2 -0.01 -0.05 0.25 -0.51 4.01 3.70 3hkzN1 GLY 28 HA3 -0.01 -0.09 0.50 -0.51 4.01 3.89 3hkzN1 GLU 29 H -0.02 0.06 0.13 -0.55 8.60 8.23 3hkzN1 GLU 29 HA -0.01 -0.17 0.37 -0.75 4.29 3.73 3hkzN1 GLU 29 HB2 -0.03 0.17 -0.25 -0.04 2.09 1.93 3hkzN1 GLU 29 HB3 -0.03 -0.02 -0.21 -0.04 1.99 1.69 3hkzN1 GLU 29 HG2 -0.02 -0.08 0.01 -0.04 2.34 2.21 3hkzN1 GLU 29 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 3hkzN1 ASN 30 H -0.00 0.03 0.05 -0.55 8.53 8.06 3hkzN1 ASN 30 HA 0.01 0.18 0.40 -0.75 4.76 4.59 3hkzN1 ASN 30 HB2 0.00 0.07 0.12 -0.04 2.88 3.03 3hkzN1 ASN 30 HB3 0.00 -0.04 0.16 -0.04 2.79 2.88 3hkzN1 ASN 30 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 3hkzN1 ASN 30 HD22 0.01 0.10 0.04 -0.04 7.74 7.85 3hkzN1 PRO 31 HA 0.06 0.12 0.37 -0.51 4.44 4.48 3hkzN1 PRO 31 HB2 0.05 -0.07 0.11 -0.04 2.28 2.32 3hkzN1 PRO 31 HB3 0.07 0.06 0.08 -0.04 2.02 2.18 3hkzN1 PRO 31 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 3hkzN1 PRO 31 HG3 0.03 0.14 0.13 -0.04 2.03 2.29 3hkzN1 PRO 31 HD2 0.02 -0.00 0.22 -0.04 3.68 3.88 3hkzN1 PRO 31 HD3 0.01 0.46 0.26 -0.04 3.65 4.34 3hkzN1 GLY 32 H 0.04 0.12 -0.15 -0.55 8.43 7.90 3hkzN1 GLY 32 HA2 0.06 0.08 0.39 -0.51 4.01 4.04 3hkzN1 GLY 32 HA3 0.04 0.04 0.29 -0.51 4.01 3.88 3hkzN1 LYS 33 H 0.02 0.14 -0.11 -0.55 8.42 7.92 3hkzN1 LYS 33 HA 0.02 0.03 0.49 -0.75 4.32 4.11 3hkzN1 LYS 33 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 3hkzN1 LYS 33 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.76 3hkzN1 LYS 33 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 3hkzN1 LYS 33 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 3hkzN1 LYS 33 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 3hkzN1 LYS 33 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 3hkzN1 LYS 33 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 3hkzN1 LYS 33 HE3 0.00 0.01 0.01 -0.04 2.99 2.96 3hkzN1 VAL 34 H 0.02 0.40 -0.36 -0.55 8.24 7.75 3hkzN1 VAL 34 HA -0.07 0.02 0.37 -0.75 4.13 3.70 3hkzN1 VAL 34 HB 0.05 0.13 0.05 -0.04 2.12 2.31 3hkzN1 VAL 34 HG13 -0.30 -0.01 -0.04 -0.04 0.97 0.58 3hkzN1 VAL 34 HG23 -0.03 0.06 -0.21 -0.04 0.95 0.73 3hkzN1 LEU 35 H 0.11 0.37 -0.19 -0.55 8.37 8.11 3hkzN1 LEU 35 HA 0.25 0.03 0.53 -0.75 4.35 4.41 3hkzN1 LEU 35 HB2 0.12 0.16 0.18 -0.04 1.64 2.06 3hkzN1 LEU 35 HB3 0.15 -0.03 -0.05 -0.04 1.64 1.66 3hkzN1 LEU 35 HG 0.49 -0.03 -0.03 -0.04 1.64 2.03 3hkzN1 LEU 35 HD13 0.12 0.00 0.00 -0.04 0.93 1.01 3hkzN1 LEU 35 HD23 0.16 -0.03 0.00 -0.04 0.89 0.99 3hkzN1 ASP 36 H 0.05 0.40 0.03 -0.55 8.40 8.33 3hkzN1 ASP 36 HA 0.03 0.02 0.44 -0.75 4.63 4.37 3hkzN1 ASP 36 HB2 0.01 -0.00 0.30 -0.04 2.71 2.99 3hkzN1 ASP 36 HB3 0.01 -0.02 0.05 -0.04 2.70 2.69 3hkzN1 ASP 37 H -0.01 1.05 0.02 -0.55 8.40 8.92 3hkzN1 ASP 37 HA -0.02 -0.08 0.25 -0.75 4.63 4.03 3hkzN1 ASP 37 HB2 -0.04 0.04 0.09 -0.04 2.71 2.76 3hkzN1 ASP 37 HB3 -0.08 0.06 0.02 -0.04 2.70 2.66 3hkzN1 LEU 38 H -0.03 0.22 -0.68 -0.55 8.37 7.32 3hkzN1 LEU 38 HA -0.05 0.02 0.72 -0.75 4.35 4.29 3hkzN1 LEU 38 HB2 -0.28 0.15 0.07 -0.04 1.64 1.54 3hkzN1 LEU 38 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.56 3hkzN1 LEU 38 HG -0.09 -0.05 0.09 -0.04 1.64 1.55 3hkzN1 LEU 38 HD13 -0.68 -0.01 -0.04 -0.04 0.93 0.16 3hkzN1 LEU 38 HD23 0.19 -0.05 0.02 -0.04 0.89 1.01 3hkzN1 GLY 39 H 0.03 0.03 0.11 -0.55 8.43 8.05 3hkzN1 GLY 39 HA2 0.03 0.08 0.48 -0.51 4.01 4.10 3hkzN1 GLY 39 HA3 0.04 -0.09 0.37 -0.51 4.01 3.83 3hkzN1 VAL 40 H 0.05 0.47 0.30 -0.55 8.24 8.51 3hkzN1 VAL 40 HA 0.05 -0.07 0.49 -0.75 4.13 3.85 3hkzN1 VAL 40 HB 0.11 0.32 -0.15 -0.04 2.12 2.36 3hkzN1 VAL 40 HG13 0.06 -0.03 -0.30 -0.04 0.97 0.67 3hkzN1 VAL 40 HG23 0.11 -0.01 -0.03 -0.04 0.95 0.99 3hkzN1 LYS 41 H 0.02 -0.00 0.03 -0.55 8.42 7.91 3hkzN1 LYS 41 HA 0.02 0.25 0.84 -0.75 4.32 4.67 3hkzN1 LYS 41 HB2 -0.01 -0.24 0.22 -0.04 1.87 1.79 3hkzN1 LYS 41 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 3hkzN1 LYS 41 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.30 3hkzN1 LYS 41 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 3hkzN1 LYS 41 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 3hkzN1 LYS 41 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 3hkzN1 LYS 41 HE2 0.01 0.11 -0.07 -0.04 2.99 3.00 3hkzN1 LYS 41 HE3 0.01 -0.02 -0.13 -0.04 2.99 2.81 3hkzN1 ARG 42 H -0.03 -0.02 0.10 -0.55 8.46 7.96 3hkzN1 ARG 42 HA 0.01 0.29 0.59 -0.75 4.34 4.47 3hkzN1 ARG 42 HB2 -0.09 0.10 0.10 -0.04 1.90 1.97 3hkzN1 ARG 42 HB3 -0.19 -0.12 0.12 -0.04 1.80 1.58 3hkzN1 ARG 42 HG2 -0.63 -0.11 0.16 -0.04 1.67 1.05 3hkzN1 ARG 42 HG3 -0.12 0.08 0.21 -0.04 1.67 1.80 3hkzN1 ARG 42 HD2 -0.01 0.09 0.03 -0.04 3.22 3.30 3hkzN1 ARG 42 HD3 -0.09 0.04 0.04 -0.04 3.22 3.17 3hkzN1 TYR 43 H -0.33 0.15 0.19 -0.55 8.29 7.74 3hkzN1 TYR 43 HA 0.01 0.25 0.74 -0.75 4.56 4.81 3hkzN1 TYR 43 HB2 0.01 0.05 0.03 -0.04 3.06 3.11 3hkzN1 TYR 43 HB3 0.01 0.12 0.04 -0.04 2.98 3.11 3hkzN1 TYR 43 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 3hkzN1 TYR 43 HE2 0.01 0.06 0.01 -0.04 6.85 6.89 3hkzN1 CYS 44 H -0.73 0.14 0.12 -0.55 8.50 7.48 3hkzN1 CYS 44 HA 0.04 0.15 0.46 -0.75 4.58 4.47 3hkzN1 CYS 44 HB2 -0.08 0.01 0.05 -0.04 2.97 2.91 3hkzN1 CYS 44 HB3 -0.30 0.10 0.14 -0.04 2.97 2.87 3hkzN1 CYS 45 H -0.06 0.07 -0.61 -0.55 8.50 7.35 3hkzN1 CYS 45 HA -0.05 0.09 0.65 -0.75 4.58 4.52 3hkzN1 CYS 45 HB2 -0.04 -0.02 -0.04 -0.04 2.97 2.84 3hkzN1 CYS 45 HB3 -0.04 0.15 0.06 -0.04 2.97 3.10 3hkzN1 ARG 46 H 0.04 0.20 -0.27 -0.55 8.46 7.87 3hkzN1 ARG 46 HA 0.02 0.17 0.68 -0.75 4.34 4.46 3hkzN1 ARG 46 HB2 0.08 0.26 0.27 -0.04 1.90 2.47 3hkzN1 ARG 46 HB3 0.10 -0.03 0.05 -0.04 1.80 1.89 3hkzN1 ARG 46 HG2 0.07 -0.04 0.01 -0.04 1.67 1.67 3hkzN1 ARG 46 HG3 0.08 0.03 0.01 -0.04 1.67 1.75 3hkzN1 ARG 46 HD2 0.08 0.14 -0.17 -0.04 3.22 3.22 3hkzN1 ARG 46 HD3 0.09 -0.08 -0.08 -0.04 3.22 3.11 3hkzN1 ARG 47 H 0.08 0.70 0.06 -0.55 8.46 8.74 3hkzN1 ARG 47 HA 0.05 0.07 0.42 -0.75 4.34 4.12 3hkzN1 ARG 47 HB2 0.12 0.05 0.09 -0.04 1.90 2.13 3hkzN1 ARG 47 HB3 0.05 -0.02 0.10 -0.04 1.80 1.89 3hkzN1 ARG 47 HG2 0.08 -0.01 -0.02 -0.04 1.67 1.68 3hkzN1 ARG 47 HG3 0.05 0.02 -0.16 -0.04 1.67 1.55 3hkzN1 ARG 47 HD2 0.04 -0.00 0.01 -0.04 3.22 3.23 3hkzN1 ARG 47 HD3 0.06 -0.03 -0.00 -0.04 3.22 3.20 3hkzN1 MET 48 H -0.02 0.13 -0.24 -0.55 8.47 7.80 3hkzN1 MET 48 HA -0.07 0.06 0.16 -0.75 4.52 3.91 3hkzN1 MET 48 HB2 -0.12 0.04 -0.00 -0.04 2.15 2.03 3hkzN1 MET 48 HB3 -0.23 0.07 -0.08 -0.04 2.03 1.75 3hkzN1 MET 48 HG2 -0.10 0.03 0.11 -0.04 2.63 2.63 3hkzN1 MET 48 HG3 -0.17 -0.10 0.13 -0.04 2.56 2.38 3hkzN1 MET 48 HE3 -0.36 0.03 0.04 -0.04 2.10 1.77 3hkzN1 LEU 49 H -0.07 0.15 -0.46 -0.55 8.37 7.45 3hkzN1 LEU 49 HA -0.05 0.08 0.53 -0.75 4.35 4.15 3hkzN1 LEU 49 HB2 -0.19 0.07 0.09 -0.04 1.64 1.57 3hkzN1 LEU 49 HB3 -0.23 0.02 -0.04 -0.04 1.64 1.35 3hkzN1 LEU 49 HG -0.18 -0.05 -0.05 -0.04 1.64 1.32 3hkzN1 LEU 49 HD13 -0.78 0.02 -0.03 -0.04 0.93 0.11 3hkzN1 LEU 49 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 3hkzN1 LEU 50 H 0.00 0.34 -0.00 -0.55 8.37 8.16 3hkzN1 LEU 50 HA 0.06 0.01 0.30 -0.75 4.35 3.97 3hkzN1 LEU 50 HB2 0.04 0.13 0.17 -0.04 1.64 1.94 3hkzN1 LEU 50 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 3hkzN1 LEU 50 HG 0.05 0.01 0.06 -0.04 1.64 1.72 3hkzN1 LEU 50 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3hkzN1 LEU 50 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3hkzN1 SER 51 H 0.04 0.30 -0.55 -0.55 8.46 7.71 3hkzN1 SER 51 HA 0.05 0.21 0.89 -0.75 4.49 4.89 3hkzN1 SER 51 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 3hkzN1 SER 51 HB3 0.04 -0.04 -0.08 -0.04 3.93 3.80 3hkzN1 HIS 52 H 0.13 0.62 -0.14 -0.55 8.41 8.47 3hkzN1 HIS 52 HA -0.04 0.11 0.94 -0.75 4.63 4.88 3hkzN1 HIS 52 HB2 -0.15 0.18 0.16 -0.04 3.26 3.40 3hkzN1 HIS 52 HB3 -0.12 0.08 0.26 -0.04 3.20 3.38 3hkzN1 HIS 52 HD2 -1.11 -0.02 -0.08 -0.04 6.97 5.72 3hkzN1 HIS 52 HE1 -0.16 0.11 -0.12 -0.04 7.75 7.53 3hkzN1 VAL 53 H -0.05 0.16 0.15 -0.55 8.24 7.95 3hkzN1 VAL 53 HA -0.09 0.15 0.08 -0.75 4.13 3.51 3hkzN1 VAL 53 HB -0.04 0.00 -0.07 -0.04 2.12 1.97 3hkzN1 VAL 53 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.92 3hkzN1 VAL 53 HG23 -0.02 -0.02 -0.00 -0.04 0.95 0.86 3hkzN1 ASP 54 H -0.88 0.08 -0.16 -0.55 8.40 6.89 3hkzN1 ASP 54 HA -0.20 -0.02 0.31 -0.75 4.63 3.97 3hkzN1 ASP 54 HB2 -0.91 0.06 -0.16 -0.04 2.71 1.67 3hkzN1 ASP 54 HB3 -0.13 0.26 0.04 -0.04 2.70 2.83 3hkzN1 ILE 55 H -0.02 0.24 0.04 -0.55 8.25 7.96 3hkzN1 ILE 55 HA 0.01 0.25 0.70 -0.75 4.18 4.38 3hkzN1 ILE 55 HB 0.01 0.00 0.14 -0.04 1.89 2.01 3hkzN1 ILE 55 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.31 3hkzN1 ILE 55 HG13 0.01 0.04 0.01 -0.04 1.21 1.23 3hkzN1 ILE 55 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.80 3hkzN1 ILE 55 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87 3hkzN1 ILE 56 H 0.01 0.04 -0.34 -0.55 8.25 7.41 3hkzN1 ILE 56 HA 0.04 0.17 0.55 -0.75 4.18 4.19 3hkzN1 ILE 56 HB 0.02 -0.17 0.09 -0.04 1.89 1.79 3hkzN1 ILE 56 HG12 0.05 0.01 0.03 -0.04 1.49 1.54 3hkzN1 ILE 56 HG13 0.03 0.05 0.05 -0.04 1.21 1.30 3hkzN1 ILE 56 HG23 0.06 0.02 -0.11 -0.04 0.93 0.86 3hkzN1 ILE 56 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 3hkzN1 ASN 57 H 0.06 0.21 -0.24 -0.55 8.53 8.02 3hkzN1 ASN 57 HA 0.11 0.08 0.30 -0.75 4.76 4.49 3hkzN1 ASN 57 HB2 0.08 0.09 0.09 -0.04 2.88 3.10 3hkzN1 ASN 57 HB3 0.09 0.05 -0.03 -0.04 2.79 2.87 3hkzN1 ASN 57 HD21 0.15 -0.02 0.01 -0.04 7.03 7.13 3hkzN1 ASN 57 HD22 0.11 0.07 0.03 -0.04 7.74 7.91 3hkzN1 GLU 58 H 0.07 0.15 -0.25 -0.55 8.60 8.02 3hkzN1 GLU 58 HA 0.15 0.18 0.75 -0.75 4.29 4.62 3hkzN1 GLU 58 HB2 0.05 0.03 0.06 -0.04 2.09 2.19 3hkzN1 GLU 58 HB3 0.06 0.03 -0.01 -0.04 1.99 2.03 3hkzN1 GLU 58 HG2 0.08 0.04 0.01 -0.04 2.34 2.43 3hkzN1 GLU 58 HG3 0.07 -0.05 -0.05 -0.04 2.34 2.27 3hkzN1 VAL 59 H 0.06 0.15 -0.23 -0.55 8.24 7.67 3hkzN1 VAL 59 HA 0.17 0.17 0.48 -0.75 4.13 4.19 3hkzN1 VAL 59 HB 0.05 0.01 0.03 -0.04 2.12 2.17 3hkzN1 VAL 59 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 3hkzN1 VAL 59 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 3hkzN1 ILE 60 H 0.08 0.30 -0.15 -0.55 8.25 7.93 3hkzN1 ILE 60 HA 0.07 -0.00 0.33 -0.75 4.18 3.83 3hkzN1 ILE 60 HB 0.08 0.05 0.11 -0.04 1.89 2.09 3hkzN1 ILE 60 HG12 0.07 -0.01 -0.05 -0.04 1.49 1.46 3hkzN1 ILE 60 HG13 0.08 -0.00 -0.30 -0.04 1.21 0.94 3hkzN1 ILE 60 HG23 0.24 -0.03 0.02 -0.04 0.93 1.12 3hkzN1 ILE 60 HD13 0.05 -0.01 0.00 -0.04 0.88 0.88 3hkzN1 HIS 61 H 0.13 0.16 -0.23 -0.55 8.41 7.93 3hkzN1 HIS 61 HA -0.11 0.03 0.33 -0.75 4.63 4.13 3hkzN1 HIS 61 HB2 -0.25 0.01 0.13 -0.04 3.26 3.11 3hkzN1 HIS 61 HB3 -0.12 -0.03 0.06 -0.04 3.20 3.06 3hkzN1 HIS 61 HD2 -0.23 -0.03 0.06 -0.04 6.97 6.72 3hkzN1 HIS 61 HE1 -0.01 0.24 0.18 -0.04 7.75 8.11 3hkzN1 TYR 62 H 0.03 0.55 0.34 -0.55 8.29 8.66 3hkzN1 TYR 62 HA -0.00 0.06 0.63 -0.75 4.56 4.50 3hkzN1 TYR 62 HB2 -0.05 0.18 -0.01 -0.04 3.06 3.14 3hkzN1 TYR 62 HB3 -0.03 -0.08 -0.06 -0.04 2.98 2.77 3hkzN1 TYR 62 HD2 -0.09 0.04 -0.06 -0.04 7.15 7.00 3hkzN1 TYR 62 HE2 -0.14 0.05 0.03 -0.04 6.85 6.75 3hkzN1 THR 63 H 0.14 0.25 0.14 -0.55 8.28 8.26 3hkzN1 THR 63 HA 0.06 0.05 0.44 -0.75 4.39 4.18 3hkzN1 THR 63 HB 0.04 -0.01 0.01 -0.04 4.32 4.32 3hkzN1 THR 63 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.06 3hkzN1 ARG 64 H 0.04 0.21 0.15 -0.55 8.46 8.32 3hkzN1 ARG 64 HA 0.02 0.20 0.63 -0.75 4.34 4.43 3hkzN1 ARG 64 HB2 0.01 0.01 0.05 -0.04 1.90 1.93 3hkzN1 ARG 64 HB3 0.02 0.07 -0.29 -0.04 1.80 1.55 3hkzN1 ARG 64 HG2 0.02 0.02 0.05 -0.04 1.67 1.71 3hkzN1 ARG 64 HG3 0.01 0.00 -0.01 -0.04 1.67 1.64 3hkzN1 ARG 64 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 3hkzN1 ARG 64 HD3 0.03 -0.12 -0.07 -0.04 3.22 3.01