============================================================================= 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. PHE 19 1.000 -29.862 -12.868 -9.323 -99.200 -91.000 HIS 35 0.900 -7.291 -14.737 -16.625 -99.200 -91.000 TYR 36 0.840 -6.549 -10.979 -10.050 -99.200 -91.000 PHE 45 1.000 -26.987 -17.978 -7.571 -99.200 -91.000 HIS 54 0.900 -21.721 -27.059 -10.551 -99.200 -91.000 TYR 58 0.840 -23.069 -24.675 -17.460 -99.200 -91.000 HIS 67 0.900 -18.028 -27.095 -20.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kz0A1 PRO 1 HA -0.00 -0.05 0.09 -0.51 4.44 3.97 2kz0A1 PRO 1 HB2 -0.00 -0.01 -0.09 -0.04 2.28 2.14 2kz0A1 PRO 1 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 2kz0A1 PRO 1 HG2 -0.00 -0.01 -0.02 -0.04 2.03 1.96 2kz0A1 PRO 1 HG3 -0.00 0.00 0.00 -0.04 2.03 1.99 2kz0A1 PRO 1 HD2 -0.00 0.00 0.02 -0.04 3.68 3.66 2kz0A1 PRO 1 HD3 -0.00 0.00 0.02 -0.04 3.65 3.63 2kz0A1 GLY 2 H -0.00 0.13 0.02 -0.55 8.43 8.02 2kz0A1 GLY 2 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 2kz0A1 GLY 2 HA3 -0.01 0.15 0.71 -0.51 4.01 4.36 2kz0A1 SER 3 H -0.01 0.25 0.10 -0.55 8.46 8.25 2kz0A1 SER 3 HA -0.01 0.04 0.57 -0.75 4.49 4.34 2kz0A1 SER 3 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 2kz0A1 SER 3 HB3 -0.01 0.18 -0.01 -0.04 3.93 4.05 2kz0A1 MET 4 H -0.00 0.29 0.20 -0.55 8.47 8.41 2kz0A1 MET 4 HA -0.00 0.14 0.54 -0.75 4.52 4.44 2kz0A1 MET 4 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.16 2kz0A1 MET 4 HB3 -0.00 0.01 0.02 -0.04 2.03 2.01 2kz0A1 MET 4 HG2 -0.00 0.08 -0.05 -0.04 2.63 2.62 2kz0A1 MET 4 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.53 2kz0A1 MET 4 HE3 -0.00 0.00 -0.31 -0.04 2.10 1.75 2kz0A1 THR 5 H -0.00 0.04 -0.05 -0.55 8.28 7.72 2kz0A1 THR 5 HA -0.00 0.16 0.85 -0.75 4.39 4.64 2kz0A1 THR 5 HB -0.00 -0.03 0.12 -0.04 4.32 4.37 2kz0A1 THR 5 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 2kz0A1 VAL 6 H -0.00 0.18 0.03 -0.55 8.24 7.90 2kz0A1 VAL 6 HA -0.01 0.09 0.43 -0.75 4.13 3.89 2kz0A1 VAL 6 HB -0.00 0.09 0.00 -0.04 2.12 2.17 2kz0A1 VAL 6 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 2kz0A1 VAL 6 HG23 0.00 -0.03 0.01 -0.04 0.95 0.88 2kz0A1 THR 7 H -0.01 0.16 0.17 -0.55 8.28 8.05 2kz0A1 THR 7 HA 0.01 0.11 0.76 -0.75 4.39 4.51 2kz0A1 THR 7 HB -0.01 0.04 0.04 -0.04 4.32 4.35 2kz0A1 THR 7 HG23 0.02 -0.00 0.07 -0.04 1.22 1.27 2kz0A1 GLN 8 H 0.02 0.18 0.16 -0.55 8.47 8.28 2kz0A1 GLN 8 HA 0.02 0.02 0.33 -0.75 4.36 3.98 2kz0A1 GLN 8 HB2 0.01 0.27 0.05 -0.04 2.15 2.45 2kz0A1 GLN 8 HB3 0.02 -0.05 0.18 -0.04 2.02 2.14 2kz0A1 GLN 8 HG2 0.05 0.01 0.02 -0.04 2.40 2.45 2kz0A1 GLN 8 HG3 0.03 -0.06 -0.22 -0.04 2.39 2.10 2kz0A1 GLN 8 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.91 2kz0A1 GLN 8 HE22 0.08 0.13 -0.14 -0.04 7.69 7.73 2kz0A1 SER 9 H 0.01 0.14 -0.31 -0.55 8.46 7.76 2kz0A1 SER 9 HA 0.01 0.13 0.18 -0.75 4.49 4.05 2kz0A1 SER 9 HB2 0.01 0.01 -0.07 -0.04 3.95 3.86 2kz0A1 SER 9 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 2kz0A1 GLN 10 H 0.01 0.07 -0.19 -0.55 8.47 7.82 2kz0A1 GLN 10 HA 0.01 0.13 0.42 -0.75 4.36 4.17 2kz0A1 GLN 10 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 2kz0A1 GLN 10 HB3 0.01 0.08 -0.00 -0.04 2.02 2.07 2kz0A1 GLN 10 HG2 0.01 0.05 0.00 -0.04 2.40 2.42 2kz0A1 GLN 10 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 2kz0A1 GLN 10 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2kz0A1 GLN 10 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 2kz0A1 LEU 11 H 0.02 0.06 -0.42 -0.55 8.37 7.48 2kz0A1 LEU 11 HA 0.03 0.08 0.40 -0.75 4.35 4.11 2kz0A1 LEU 11 HB2 0.02 0.19 0.15 -0.04 1.64 1.96 2kz0A1 LEU 11 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 2kz0A1 LEU 11 HG 0.02 0.05 0.00 -0.04 1.64 1.68 2kz0A1 LEU 11 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 2kz0A1 LEU 11 HD23 0.02 -0.06 -0.00 -0.04 0.89 0.81 2kz0A1 GLU 12 H 0.02 0.54 -0.06 -0.55 8.60 8.56 2kz0A1 GLU 12 HA 0.03 0.02 0.39 -0.75 4.29 3.98 2kz0A1 GLU 12 HB2 0.01 0.09 0.08 -0.04 2.09 2.23 2kz0A1 GLU 12 HB3 0.01 0.05 0.09 -0.04 1.99 2.10 2kz0A1 GLU 12 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2kz0A1 GLU 12 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 2kz0A1 LEU 13 H 0.02 0.66 -0.09 -0.55 8.37 8.41 2kz0A1 LEU 13 HA 0.02 0.04 0.27 -0.75 4.35 3.92 2kz0A1 LEU 13 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 2kz0A1 LEU 13 HB3 0.01 0.03 0.15 -0.04 1.64 1.79 2kz0A1 LEU 13 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2kz0A1 LEU 13 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2kz0A1 LEU 13 HD23 0.00 0.00 -0.21 -0.04 0.89 0.64 2kz0A1 LEU 14 H 0.02 0.50 -0.29 -0.55 8.37 8.06 2kz0A1 LEU 14 HA 0.01 0.02 0.33 -0.75 4.35 3.95 2kz0A1 LEU 14 HB2 0.02 0.07 0.16 -0.04 1.64 1.85 2kz0A1 LEU 14 HB3 0.03 0.02 0.18 -0.04 1.64 1.83 2kz0A1 LEU 14 HG 0.03 -0.01 -0.18 -0.04 1.64 1.43 2kz0A1 LEU 14 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2kz0A1 LEU 14 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2kz0A1 ILE 15 H 0.05 0.48 -0.13 -0.55 8.25 8.11 2kz0A1 ILE 15 HA 0.15 0.02 0.40 -0.75 4.18 4.00 2kz0A1 ILE 15 HB 0.08 0.11 0.07 -0.04 1.89 2.12 2kz0A1 ILE 15 HG12 0.15 -0.03 -0.03 -0.04 1.49 1.54 2kz0A1 ILE 15 HG13 0.07 0.11 0.07 -0.04 1.21 1.43 2kz0A1 ILE 15 HG23 0.20 -0.01 -0.14 -0.04 0.93 0.94 2kz0A1 ILE 15 HD13 0.06 -0.03 -0.08 -0.04 0.88 0.79 2kz0A1 ARG 16 H 0.05 0.49 -0.18 -0.55 8.46 8.27 2kz0A1 ARG 16 HA 0.07 0.17 0.39 -0.75 4.34 4.22 2kz0A1 ARG 16 HB2 0.04 0.06 0.11 -0.04 1.90 2.06 2kz0A1 ARG 16 HB3 0.03 0.01 0.06 -0.04 1.80 1.85 2kz0A1 ARG 16 HG2 0.02 -0.08 -0.02 -0.04 1.67 1.55 2kz0A1 ARG 16 HG3 0.03 0.00 -0.04 -0.04 1.67 1.61 2kz0A1 ARG 16 HD2 0.03 -0.04 0.08 -0.04 3.22 3.25 2kz0A1 ARG 16 HD3 0.05 0.19 0.16 -0.04 3.22 3.57 2kz0A1 ASN 17 H 0.02 0.47 -0.28 -0.55 8.53 8.20 2kz0A1 ASN 17 HA -0.01 0.07 0.54 -0.75 4.76 4.61 2kz0A1 ASN 17 HB2 -0.01 0.13 0.12 -0.04 2.88 3.08 2kz0A1 ASN 17 HB3 -0.02 -0.06 -0.02 -0.04 2.79 2.65 2kz0A1 ASN 17 HD21 0.01 0.55 0.12 -0.04 7.03 7.67 2kz0A1 ASN 17 HD22 0.00 -0.11 -0.01 -0.04 7.74 7.58 2kz0A1 ALA 18 H -0.03 0.45 -0.12 -0.55 8.40 8.16 2kz0A1 ALA 18 HA -0.22 0.01 0.53 -0.75 4.34 3.91 2kz0A1 ALA 18 HB3 -0.23 -0.03 0.11 -0.04 1.41 1.22 2kz0A1 PHE 19 H 0.07 0.73 -0.11 -0.55 8.34 8.48 2kz0A1 PHE 19 HA -0.00 0.19 0.88 -0.75 4.62 4.93 2kz0A1 PHE 19 HB2 0.05 0.05 0.13 -0.04 3.15 3.34 2kz0A1 PHE 19 HB3 0.01 -0.16 -0.01 -0.04 3.06 2.86 2kz0A1 PHE 19 HD2 0.01 0.00 -0.02 -0.04 7.28 7.23 2kz0A1 PHE 19 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.27 2kz0A1 PHE 19 HZ -0.05 0.00 -0.05 -0.04 7.32 7.18 2kz0A1 PRO 20 HA 0.05 0.33 0.46 -0.51 4.44 4.77 2kz0A1 PRO 20 HB2 0.03 -0.03 -0.00 -0.04 2.28 2.24 2kz0A1 PRO 20 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 2kz0A1 PRO 20 HG2 0.04 -0.07 0.07 -0.04 2.03 2.03 2kz0A1 PRO 20 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 2kz0A1 PRO 20 HD2 0.07 0.03 0.20 -0.04 3.68 3.94 2kz0A1 PRO 20 HD3 -0.01 0.33 -0.09 -0.04 3.65 3.83 2kz0A1 GLU 21 H 0.11 0.08 -0.33 -0.55 8.60 7.91 2kz0A1 GLU 21 HA 0.04 0.21 0.66 -0.75 4.29 4.45 2kz0A1 GLU 21 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 2kz0A1 GLU 21 HB3 0.03 -0.06 0.19 -0.04 1.99 2.10 2kz0A1 GLU 21 HG2 0.03 0.05 -0.02 -0.04 2.34 2.35 2kz0A1 GLU 21 HG3 0.04 -0.01 -0.09 -0.04 2.34 2.24 2kz0A1 ALA 22 H 0.11 0.52 -0.54 -0.55 8.40 7.95 2kz0A1 ALA 22 HA 0.06 0.06 0.89 -0.75 4.34 4.60 2kz0A1 ALA 22 HB3 0.14 0.02 -0.07 -0.04 1.41 1.46 2kz0A1 GLU 23 H 0.03 0.77 0.25 -0.55 8.60 9.11 2kz0A1 GLU 23 HA 0.03 0.16 0.88 -0.75 4.29 4.61 2kz0A1 GLU 23 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 2kz0A1 GLU 23 HB3 0.01 -0.06 0.26 -0.04 1.99 2.16 2kz0A1 GLU 23 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 2kz0A1 GLU 23 HG3 0.01 -0.01 -0.30 -0.04 2.34 2.00 2kz0A1 ILE 24 H 0.03 0.24 0.09 -0.55 8.25 8.06 2kz0A1 ILE 24 HA 0.02 0.14 0.73 -0.75 4.18 4.31 2kz0A1 ILE 24 HB 0.02 -0.00 0.17 -0.04 1.89 2.05 2kz0A1 ILE 24 HG12 0.05 0.07 0.05 -0.04 1.49 1.61 2kz0A1 ILE 24 HG13 0.05 -0.03 -0.15 -0.04 1.21 1.04 2kz0A1 ILE 24 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.64 2kz0A1 ILE 24 HD13 0.06 -0.02 -0.22 -0.04 0.88 0.66 2kz0A1 THR 25 H -0.00 0.78 0.36 -0.55 8.28 8.87 2kz0A1 THR 25 HA -0.00 0.15 0.96 -0.75 4.39 4.75 2kz0A1 THR 25 HB -0.01 -0.03 0.12 -0.04 4.32 4.36 2kz0A1 THR 25 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 2kz0A1 VAL 26 H -0.00 0.19 0.10 -0.55 8.24 7.98 2kz0A1 VAL 26 HA 0.01 0.12 0.83 -0.75 4.13 4.34 2kz0A1 VAL 26 HB -0.01 0.03 -0.06 -0.04 2.12 2.04 2kz0A1 VAL 26 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 2kz0A1 VAL 26 HG23 -0.02 -0.00 0.09 -0.04 0.95 0.98 2kz0A1 THR 27 H 0.03 0.69 0.24 -0.55 8.28 8.69 2kz0A1 THR 27 HA 0.02 0.11 0.69 -0.75 4.39 4.46 2kz0A1 THR 27 HB 0.04 -0.11 0.08 -0.04 4.32 4.29 2kz0A1 THR 27 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.04 2kz0A1 SER 28 H 0.02 0.27 0.11 -0.55 8.46 8.30 2kz0A1 SER 28 HA 0.23 0.11 0.87 -0.75 4.49 4.95 2kz0A1 SER 28 HB2 -0.19 0.05 -0.08 -0.04 3.95 3.70 2kz0A1 SER 28 HB3 -0.21 -0.00 -0.10 -0.04 3.93 3.57 2kz0A1 LEU 29 H 0.37 0.20 0.10 -0.55 8.37 8.49 2kz0A1 LEU 29 HA 0.07 0.08 0.66 -0.75 4.35 4.41 2kz0A1 LEU 29 HB2 0.09 0.05 0.07 -0.04 1.64 1.81 2kz0A1 LEU 29 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2kz0A1 LEU 29 HG 0.04 -0.01 -0.02 -0.04 1.64 1.62 2kz0A1 LEU 29 HD13 0.07 0.04 -0.01 -0.04 0.93 0.99 2kz0A1 LEU 29 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 2kz0A1 VAL 30 H 0.05 0.14 0.10 -0.55 8.24 7.98 2kz0A1 VAL 30 HA 0.04 0.06 0.38 -0.75 4.13 3.86 2kz0A1 VAL 30 HB 0.02 -0.01 0.23 -0.04 2.12 2.33 2kz0A1 VAL 30 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 2kz0A1 VAL 30 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2kz0A1 GLY 31 H 0.10 0.36 0.17 -0.55 8.43 8.52 2kz0A1 GLY 31 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 2kz0A1 GLY 31 HA3 0.03 0.15 0.62 -0.51 4.01 4.30 2kz0A1 ASP 32 H 0.05 0.15 0.08 -0.55 8.40 8.13 2kz0A1 ASP 32 HA 0.16 0.14 0.49 -0.75 4.63 4.66 2kz0A1 ASP 32 HB2 0.04 -0.01 0.22 -0.04 2.71 2.91 2kz0A1 ASP 32 HB3 0.05 0.05 0.14 -0.04 2.70 2.90 2kz0A1 ASN 33 H -0.05 0.46 0.34 -0.55 8.53 8.74 2kz0A1 ASN 33 HA -0.08 0.12 0.56 -0.75 4.76 4.61 2kz0A1 ASN 33 HB2 -0.04 -0.02 -0.05 -0.04 2.88 2.72 2kz0A1 ASN 33 HB3 -0.06 -0.02 -0.02 -0.04 2.79 2.66 2kz0A1 ASN 33 HD21 -0.01 -0.06 -0.41 -0.04 7.03 6.51 2kz0A1 ASN 33 HD22 -0.01 -0.00 -0.18 -0.04 7.74 7.51 2kz0A1 ASN 34 H -0.13 0.14 0.22 -0.55 8.53 8.22 2kz0A1 ASN 34 HA -0.21 0.11 0.67 -0.75 4.76 4.59 2kz0A1 ASN 34 HB2 -0.10 0.01 0.10 -0.04 2.88 2.84 2kz0A1 ASN 34 HB3 -0.10 0.09 0.12 -0.04 2.79 2.85 2kz0A1 ASN 34 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 2kz0A1 ASN 34 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 2kz0A1 HIS 35 H -0.15 0.09 0.18 -0.55 8.41 7.98 2kz0A1 HIS 35 HA -0.45 0.10 0.63 -0.75 4.63 4.16 2kz0A1 HIS 35 HB2 -0.10 -0.01 0.11 -0.04 3.26 3.22 2kz0A1 HIS 35 HB3 -0.10 0.06 0.04 -0.04 3.20 3.16 2kz0A1 HIS 35 HD2 -0.07 -0.02 0.04 -0.04 6.97 6.87 2kz0A1 HIS 35 HE1 -0.04 0.00 0.00 -0.04 7.75 7.68 2kz0A1 TYR 36 H -0.04 0.11 0.19 -0.55 8.29 8.00 2kz0A1 TYR 36 HA 0.03 0.13 0.91 -0.75 4.56 4.88 2kz0A1 TYR 36 HB2 0.03 -0.06 0.10 -0.04 3.06 3.08 2kz0A1 TYR 36 HB3 0.02 0.12 0.02 -0.04 2.98 3.10 2kz0A1 TYR 36 HD2 0.02 -0.16 0.09 -0.04 7.15 7.06 2kz0A1 TYR 36 HE2 -0.00 0.09 0.01 -0.04 6.85 6.91 2kz0A1 SER 37 H 0.13 0.42 0.33 -0.55 8.46 8.79 2kz0A1 SER 37 HA 0.04 0.21 0.62 -0.75 4.49 4.61 2kz0A1 SER 37 HB2 0.03 -0.08 0.00 -0.04 3.95 3.86 2kz0A1 SER 37 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 2kz0A1 ILE 38 H 0.00 0.69 0.42 -0.55 8.25 8.81 2kz0A1 ILE 38 HA 0.01 0.14 1.11 -0.75 4.18 4.69 2kz0A1 ILE 38 HB 0.02 0.01 -0.01 -0.04 1.89 1.87 2kz0A1 ILE 38 HG12 -0.01 -0.01 -0.31 -0.04 1.49 1.12 2kz0A1 ILE 38 HG13 0.01 0.03 -0.08 -0.04 1.21 1.12 2kz0A1 ILE 38 HG23 -0.01 0.02 0.10 -0.04 0.93 1.00 2kz0A1 ILE 38 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2kz0A1 LYS 39 H -0.01 0.84 0.34 -0.55 8.42 9.03 2kz0A1 LYS 39 HA -0.05 0.36 1.05 -0.75 4.32 4.92 2kz0A1 LYS 39 HB2 -0.02 -0.07 -0.06 -0.04 1.87 1.68 2kz0A1 LYS 39 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.84 2kz0A1 LYS 39 HG2 -0.04 -0.03 -0.28 -0.04 1.46 1.08 2kz0A1 LYS 39 HG3 -0.04 0.03 -0.13 -0.04 1.46 1.27 2kz0A1 LYS 39 HD2 -0.01 -0.02 -0.12 -0.04 1.69 1.50 2kz0A1 LYS 39 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.49 2kz0A1 LYS 39 HE2 -0.03 -0.01 -0.15 -0.04 2.99 2.76 2kz0A1 LYS 39 HE3 -0.03 0.00 -0.13 -0.04 2.99 2.80 2kz0A1 VAL 40 H -0.12 0.71 0.31 -0.55 8.24 8.60 2kz0A1 VAL 40 HA -0.03 0.21 0.80 -0.75 4.13 4.36 2kz0A1 VAL 40 HB -0.31 -0.08 0.17 -0.04 2.12 1.85 2kz0A1 VAL 40 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 2kz0A1 VAL 40 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.72 2kz0A1 ILE 41 H -0.01 0.81 0.26 -0.55 8.25 8.76 2kz0A1 ILE 41 HA -0.02 0.07 0.92 -0.75 4.18 4.39 2kz0A1 ILE 41 HB 0.00 0.03 0.27 -0.04 1.89 2.15 2kz0A1 ILE 41 HG12 -0.02 0.08 -0.14 -0.04 1.49 1.37 2kz0A1 ILE 41 HG13 -0.01 0.00 -0.04 -0.04 1.21 1.12 2kz0A1 ILE 41 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 2kz0A1 ILE 41 HD13 -0.03 0.01 -0.19 -0.04 0.88 0.63 2kz0A1 SER 42 H 0.05 0.28 0.12 -0.55 8.46 8.37 2kz0A1 SER 42 HA 0.04 0.36 0.99 -0.75 4.49 5.12 2kz0A1 SER 42 HB2 0.06 0.05 -0.16 -0.04 3.95 3.86 2kz0A1 SER 42 HB3 0.26 0.00 -0.02 -0.04 3.93 4.12 2kz0A1 SER 43 H 0.01 0.38 0.18 -0.55 8.46 8.49 2kz0A1 SER 43 HA 0.01 0.08 0.49 -0.75 4.49 4.32 2kz0A1 SER 43 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 2kz0A1 SER 43 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 2kz0A1 GLN 44 H -0.07 0.05 -0.39 -0.55 8.47 7.52 2kz0A1 GLN 44 HA -0.13 0.13 0.43 -0.75 4.36 4.04 2kz0A1 GLN 44 HB2 -0.45 -0.05 -0.04 -0.04 2.15 1.57 2kz0A1 GLN 44 HB3 -0.50 0.06 -0.02 -0.04 2.02 1.51 2kz0A1 GLN 44 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 2kz0A1 GLN 44 HG3 -0.06 0.05 0.02 -0.04 2.39 2.36 2kz0A1 GLN 44 HE21 -0.03 0.08 -0.12 -0.04 6.97 6.86 2kz0A1 GLN 44 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 2kz0A1 PHE 45 H 0.02 0.34 -0.41 -0.55 8.34 7.74 2kz0A1 PHE 45 HA -0.09 0.15 0.74 -0.75 4.62 4.67 2kz0A1 PHE 45 HB2 -0.11 0.10 0.12 -0.04 3.15 3.22 2kz0A1 PHE 45 HB3 -0.09 -0.04 0.09 -0.04 3.06 2.98 2kz0A1 PHE 45 HD2 -0.16 -0.03 -0.02 -0.04 7.28 7.03 2kz0A1 PHE 45 HE2 -0.26 -0.00 -0.09 -0.04 7.38 6.99 2kz0A1 PHE 45 HZ -0.19 0.04 -0.10 -0.04 7.32 7.03 2kz0A1 GLN 46 H 0.02 0.25 -0.34 -0.55 8.47 7.85 2kz0A1 GLN 46 HA 0.03 0.11 0.58 -0.75 4.36 4.33 2kz0A1 GLN 46 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2kz0A1 GLN 46 HB3 0.00 0.12 0.20 -0.04 2.02 2.30 2kz0A1 GLN 46 HG2 0.00 0.02 -0.11 -0.04 2.40 2.27 2kz0A1 GLN 46 HG3 0.00 -0.04 0.07 -0.04 2.39 2.38 2kz0A1 GLN 46 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2kz0A1 GLN 46 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2kz0A1 GLY 47 H 0.00 0.18 0.17 -0.55 8.43 8.23 2kz0A1 GLY 47 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 2kz0A1 GLY 47 HA3 -0.01 0.20 0.78 -0.51 4.01 4.47 2kz0A1 LYS 48 H 0.01 0.23 -0.75 -0.55 8.42 7.35 2kz0A1 LYS 48 HA -0.00 0.01 0.58 -0.75 4.32 4.15 2kz0A1 LYS 48 HB2 0.05 0.20 0.04 -0.04 1.87 2.11 2kz0A1 LYS 48 HB3 0.02 -0.14 0.00 -0.04 1.79 1.63 2kz0A1 LYS 48 HG2 -0.01 0.08 -0.28 -0.04 1.46 1.20 2kz0A1 LYS 48 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 2kz0A1 LYS 48 HD2 -0.03 0.06 -0.04 -0.04 1.69 1.63 2kz0A1 LYS 48 HD3 -0.00 -0.10 -0.02 -0.04 1.68 1.52 2kz0A1 LYS 48 HE2 -0.01 -0.02 -0.26 -0.04 2.99 2.67 2kz0A1 LYS 48 HE3 -0.02 0.08 -0.18 -0.04 2.99 2.83 2kz0A1 SER 49 H -0.01 0.09 0.20 -0.55 8.46 8.20 2kz0A1 SER 49 HA -0.03 0.23 0.61 -0.75 4.49 4.55 2kz0A1 SER 49 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.92 2kz0A1 SER 49 HB3 -0.02 -0.05 0.18 -0.04 3.93 4.01 2kz0A1 LYS 50 H -0.07 0.22 0.17 -0.55 8.42 8.20 2kz0A1 LYS 50 HA -0.27 0.12 0.33 -0.75 4.32 3.74 2kz0A1 LYS 50 HB2 -0.40 0.05 0.04 -0.04 1.87 1.52 2kz0A1 LYS 50 HB3 -0.13 0.06 0.13 -0.04 1.79 1.81 2kz0A1 LYS 50 HG2 -0.04 -0.04 0.15 -0.04 1.46 1.49 2kz0A1 LYS 50 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.38 2kz0A1 LYS 50 HD2 0.04 0.03 0.02 -0.04 1.69 1.73 2kz0A1 LYS 50 HD3 0.10 0.03 -0.01 -0.04 1.68 1.77 2kz0A1 LYS 50 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 2kz0A1 LYS 50 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 2kz0A1 LEU 51 H -0.06 0.07 -0.25 -0.55 8.37 7.58 2kz0A1 LEU 51 HA 0.11 0.13 0.38 -0.75 4.35 4.21 2kz0A1 LEU 51 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 2kz0A1 LEU 51 HB3 0.07 0.08 0.01 -0.04 1.64 1.76 2kz0A1 LEU 51 HG 0.05 0.07 0.02 -0.04 1.64 1.75 2kz0A1 LEU 51 HD13 0.13 0.01 -0.03 -0.04 0.93 1.00 2kz0A1 LEU 51 HD23 0.01 -0.03 0.05 -0.04 0.89 0.89 2kz0A1 GLU 52 H -0.02 0.05 -0.23 -0.55 8.60 7.86 2kz0A1 GLU 52 HA 0.04 0.08 0.42 -0.75 4.29 4.07 2kz0A1 GLU 52 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 2kz0A1 GLU 52 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 2kz0A1 GLU 52 HG2 0.02 0.06 0.05 -0.04 2.34 2.42 2kz0A1 GLU 52 HG3 0.00 -0.12 0.10 -0.04 2.34 2.29 2kz0A1 GLN 53 H -0.06 0.55 -0.21 -0.55 8.47 8.20 2kz0A1 GLN 53 HA 0.13 0.05 0.37 -0.75 4.36 4.16 2kz0A1 GLN 53 HB2 -0.23 0.04 0.08 -0.04 2.15 2.01 2kz0A1 GLN 53 HB3 -0.14 -0.06 -0.03 -0.04 2.02 1.75 2kz0A1 GLN 53 HG2 0.12 0.01 -0.02 -0.04 2.40 2.47 2kz0A1 GLN 53 HG3 -0.03 0.19 -0.22 -0.04 2.39 2.28 2kz0A1 GLN 53 HE21 0.06 0.46 0.08 -0.04 6.97 7.53 2kz0A1 GLN 53 HE22 -0.03 0.26 -0.16 -0.04 7.69 7.73 2kz0A1 HIS 54 H -0.20 0.66 -0.14 -0.55 8.41 8.20 2kz0A1 HIS 54 HA -0.15 0.01 0.43 -0.75 4.63 4.17 2kz0A1 HIS 54 HB2 0.04 0.09 0.20 -0.04 3.26 3.55 2kz0A1 HIS 54 HB3 -0.03 -0.00 0.03 -0.04 3.20 3.16 2kz0A1 HIS 54 HD2 -0.11 -0.03 0.01 -0.04 6.97 6.80 2kz0A1 HIS 54 HE1 -0.00 -0.05 -0.06 -0.04 7.75 7.59 2kz0A1 ARG 55 H 0.15 0.57 -0.13 -0.55 8.46 8.50 2kz0A1 ARG 55 HA 0.37 0.03 0.47 -0.75 4.34 4.46 2kz0A1 ARG 55 HB2 0.10 0.13 0.19 -0.04 1.90 2.28 2kz0A1 ARG 55 HB3 0.12 -0.03 -0.01 -0.04 1.80 1.84 2kz0A1 ARG 55 HG2 0.17 -0.03 0.05 -0.04 1.67 1.81 2kz0A1 ARG 55 HG3 0.13 0.13 0.06 -0.04 1.67 1.95 2kz0A1 ARG 55 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 2kz0A1 ARG 55 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 2kz0A1 MET 56 H 0.11 0.55 -0.20 -0.55 8.47 8.38 2kz0A1 MET 56 HA 0.12 0.03 0.43 -0.75 4.52 4.35 2kz0A1 MET 56 HB2 0.28 0.09 0.17 -0.04 2.15 2.65 2kz0A1 MET 56 HB3 0.26 -0.05 0.03 -0.04 2.03 2.22 2kz0A1 MET 56 HG2 0.08 0.21 0.06 -0.04 2.63 2.94 2kz0A1 MET 56 HG3 0.04 -0.02 -0.03 -0.04 2.56 2.50 2kz0A1 MET 56 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.02 2kz0A1 ILE 57 H 0.04 0.62 -0.16 -0.55 8.25 8.19 2kz0A1 ILE 57 HA 0.01 -0.02 0.55 -0.75 4.18 3.96 2kz0A1 ILE 57 HB -0.24 0.22 0.21 -0.04 1.89 2.03 2kz0A1 ILE 57 HG12 -0.15 -0.09 0.00 -0.04 1.49 1.21 2kz0A1 ILE 57 HG13 -0.09 0.38 0.08 -0.04 1.21 1.54 2kz0A1 ILE 57 HG23 -0.17 -0.02 -0.03 -0.04 0.93 0.67 2kz0A1 ILE 57 HD13 -0.09 -0.03 -0.02 -0.04 0.88 0.69 2kz0A1 TYR 58 H -0.05 0.53 -0.15 -0.55 8.29 8.07 2kz0A1 TYR 58 HA -0.01 0.04 0.38 -0.75 4.56 4.22 2kz0A1 TYR 58 HB2 0.02 0.14 0.21 -0.04 3.06 3.38 2kz0A1 TYR 58 HB3 0.00 -0.04 0.01 -0.04 2.98 2.91 2kz0A1 TYR 58 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.05 2kz0A1 TYR 58 HE2 -0.18 -0.11 -0.01 -0.04 6.85 6.51 2kz0A1 LYS 59 H 0.14 0.35 -0.38 -0.55 8.42 7.98 2kz0A1 LYS 59 HA 0.09 0.03 0.51 -0.75 4.32 4.20 2kz0A1 LYS 59 HB2 0.11 0.20 0.27 -0.04 1.87 2.41 2kz0A1 LYS 59 HB3 0.09 -0.05 0.02 -0.04 1.79 1.80 2kz0A1 LYS 59 HG2 0.11 0.21 0.02 -0.04 1.46 1.76 2kz0A1 LYS 59 HG3 0.08 -0.07 -0.00 -0.04 1.46 1.42 2kz0A1 LYS 59 HD2 0.06 0.02 0.03 -0.04 1.69 1.75 2kz0A1 LYS 59 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 2kz0A1 LYS 59 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.96 2kz0A1 LYS 59 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2kz0A1 VAL 60 H 0.11 0.57 0.02 -0.55 8.24 8.39 2kz0A1 VAL 60 HA 0.09 0.05 0.39 -0.75 4.13 3.91 2kz0A1 VAL 60 HB 0.20 -0.01 0.10 -0.04 2.12 2.37 2kz0A1 VAL 60 HG13 0.11 0.06 0.13 -0.04 0.97 1.22 2kz0A1 VAL 60 HG23 0.13 -0.02 -0.05 -0.04 0.95 0.97 2kz0A1 LEU 61 H 0.06 0.71 -0.12 -0.55 8.37 8.47 2kz0A1 LEU 61 HA 0.04 0.10 0.77 -0.75 4.35 4.50 2kz0A1 LEU 61 HB2 -0.01 0.24 0.15 -0.04 1.64 1.98 2kz0A1 LEU 61 HB3 0.01 -0.07 0.24 -0.04 1.64 1.78 2kz0A1 LEU 61 HG -0.02 -0.07 0.01 -0.04 1.64 1.53 2kz0A1 LEU 61 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2kz0A1 LEU 61 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2kz0A1 ASP 62 H 0.06 0.34 -0.68 -0.55 8.40 7.57 2kz0A1 ASP 62 HA 0.09 0.15 0.35 -0.75 4.63 4.46 2kz0A1 ASP 62 HB2 0.06 0.26 0.24 -0.04 2.71 3.22 2kz0A1 ASP 62 HB3 0.04 -0.08 0.05 -0.04 2.70 2.66 2kz0A1 GLY 63 H 0.04 0.05 -0.63 -0.55 8.43 7.35 2kz0A1 GLY 63 HA2 0.02 0.06 0.40 -0.51 4.01 3.99 2kz0A1 GLY 63 HA3 0.02 -0.04 0.24 -0.51 4.01 3.73 2kz0A1 LEU 64 H 0.04 0.58 -0.25 -0.55 8.37 8.19 2kz0A1 LEU 64 HA 0.03 0.12 0.79 -0.75 4.35 4.53 2kz0A1 LEU 64 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 2kz0A1 LEU 64 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 2kz0A1 LEU 64 HG 0.01 -0.05 -0.45 -0.04 1.64 1.10 2kz0A1 LEU 64 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2kz0A1 LEU 64 HD23 0.01 0.05 0.04 -0.04 0.89 0.95 2kz0A1 ASN 65 H 0.05 0.13 0.06 -0.55 8.53 8.23 2kz0A1 ASN 65 HA 0.06 0.16 0.69 -0.75 4.76 4.93 2kz0A1 ASN 65 HB2 0.12 -0.03 0.18 -0.04 2.88 3.11 2kz0A1 ASN 65 HB3 0.21 0.01 0.01 -0.04 2.79 2.98 2kz0A1 ASN 65 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 2kz0A1 ASN 65 HD22 0.07 -0.03 0.02 -0.04 7.74 7.76 2kz0A1 ILE 66 H 0.17 0.36 0.13 -0.55 8.25 8.35 2kz0A1 ILE 66 HA -0.03 -0.02 0.39 -0.75 4.18 3.77 2kz0A1 ILE 66 HB -0.38 0.01 0.18 -0.04 1.89 1.67 2kz0A1 ILE 66 HG12 0.02 0.31 0.07 -0.04 1.49 1.85 2kz0A1 ILE 66 HG13 -0.11 -0.02 -0.00 -0.04 1.21 1.04 2kz0A1 ILE 66 HG23 -0.16 -0.02 -0.00 -0.04 0.93 0.70 2kz0A1 ILE 66 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.69 2kz0A1 HIS 67 H 0.06 0.29 0.29 -0.55 8.41 8.51 2kz0A1 HIS 67 HA 0.02 0.19 0.74 -0.75 4.63 4.83 2kz0A1 HIS 67 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 2kz0A1 HIS 67 HB3 0.01 -0.03 0.18 -0.04 3.20 3.32 2kz0A1 HIS 67 HD2 0.04 0.09 -0.15 -0.04 6.97 6.90 2kz0A1 HIS 67 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 2kz0A1 ALA 68 H -0.01 0.13 0.02 -0.55 8.40 8.00 2kz0A1 ALA 68 HA 0.01 0.20 0.84 -0.75 4.34 4.63 2kz0A1 ALA 68 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 2kz0A1 ILE 69 H -0.01 0.18 0.07 -0.55 8.25 7.94 2kz0A1 ILE 69 HA -0.04 0.07 0.48 -0.75 4.18 3.94 2kz0A1 ILE 69 HB -0.01 0.01 0.16 -0.04 1.89 2.02 2kz0A1 ILE 69 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 2kz0A1 ILE 69 HG13 -0.01 0.02 0.00 -0.04 1.21 1.19 2kz0A1 ILE 69 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 2kz0A1 ILE 69 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2kz0A1 GLN 70 H -0.05 0.16 0.28 -0.55 8.47 8.31 2kz0A1 GLN 70 HA -0.02 0.20 0.78 -0.75 4.36 4.56 2kz0A1 GLN 70 HB2 -0.05 0.02 -0.18 -0.04 2.15 1.90 2kz0A1 GLN 70 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 2kz0A1 GLN 70 HG2 -0.05 -0.00 -0.04 -0.04 2.40 2.27 2kz0A1 GLN 70 HG3 -0.03 -0.02 -0.16 -0.04 2.39 2.14 2kz0A1 GLN 70 HE21 0.00 -0.21 0.23 -0.04 6.97 6.95 2kz0A1 GLN 70 HE22 0.02 0.44 0.06 -0.04 7.69 8.17 2kz0A1 ILE 71 H -0.06 0.08 0.23 -0.55 8.25 7.95 2kz0A1 ILE 71 HA -0.04 0.28 1.14 -0.75 4.18 4.80 2kz0A1 ILE 71 HB -0.05 0.02 0.04 -0.04 1.89 1.86 2kz0A1 ILE 71 HG12 -0.14 -0.07 -0.37 -0.04 1.49 0.87 2kz0A1 ILE 71 HG13 -0.09 0.09 -0.06 -0.04 1.21 1.11 2kz0A1 ILE 71 HG23 -0.08 -0.01 0.13 -0.04 0.93 0.93 2kz0A1 ILE 71 HD13 -0.09 -0.00 -0.04 -0.04 0.88 0.71 2kz0A1 GLN 72 H -0.06 0.80 0.32 -0.55 8.47 8.99 2kz0A1 GLN 72 HA -0.07 0.13 1.01 -0.75 4.36 4.67 2kz0A1 GLN 72 HB2 -0.04 -0.00 0.02 -0.04 2.15 2.09 2kz0A1 GLN 72 HB3 -0.05 0.06 -0.04 -0.04 2.02 1.96 2kz0A1 GLN 72 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.33 2kz0A1 GLN 72 HG3 -0.03 -0.06 -0.30 -0.04 2.39 1.97 2kz0A1 GLN 72 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2kz0A1 GLN 72 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 2kz0A1 THR 73 H -0.14 0.15 0.14 -0.55 8.28 7.88 2kz0A1 THR 73 HA -0.29 0.20 0.87 -0.75 4.39 4.42 2kz0A1 THR 73 HB -0.28 -0.01 -0.08 -0.04 4.32 3.90 2kz0A1 THR 73 HG23 -1.01 0.00 0.06 -0.04 1.22 0.24 2kz0A1 GLY 74 H -0.19 0.35 0.21 -0.55 8.43 8.26 2kz0A1 GLY 74 HA2 -0.06 0.08 0.47 -0.51 4.01 3.99 2kz0A1 GLY 74 HA3 -0.05 -0.01 0.37 -0.51 4.01 3.81 2kz0A1 CYS 75 H -0.06 0.38 0.24 -0.55 8.50 8.51 2kz0A1 CYS 75 HA -0.05 0.10 0.57 -0.75 4.58 4.44 2kz0A1 CYS 75 HB2 -0.07 0.02 0.06 -0.04 2.97 2.94 2kz0A1 CYS 75 HB3 -0.04 0.01 0.16 -0.04 2.97 3.07 2kz0A1 LYS 76 H -0.02 0.26 0.10 -0.55 8.42 8.20 2kz0A1 LYS 76 HA -0.01 0.25 0.64 -0.75 4.32 4.44 2kz0A1 LYS 76 HB2 -0.01 0.05 -0.08 -0.04 1.87 1.80 2kz0A1 LYS 76 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 2kz0A1 LYS 76 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 2kz0A1 LYS 76 HG3 -0.01 0.03 0.01 -0.04 1.46 1.46 2kz0A1 LYS 76 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2kz0A1 LYS 76 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 2kz0A1 LYS 76 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2kz0A1 LYS 76 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95