============================================================================= 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 -29.157 -14.636 -8.824 -99.200 -91.000 HIS 35 0.900 -6.879 -16.564 -15.332 -99.200 -91.000 TYR 36 0.840 -9.050 -9.946 -10.941 -99.200 -91.000 PHE 45 1.000 -26.280 -18.386 -6.871 -99.200 -91.000 HIS 54 0.900 -22.143 -26.800 -11.351 -99.200 -91.000 TYR 58 0.840 -23.636 -23.204 -17.053 -99.200 -91.000 HIS 67 0.900 -11.593 -27.315 -18.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kz0A13 PRO 1 HA 0.00 -0.12 0.19 -0.51 4.44 4.01 2kz0A13 PRO 1 HB2 0.00 0.09 -0.09 -0.04 2.28 2.24 2kz0A13 PRO 1 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 2kz0A13 PRO 1 HG2 0.00 0.01 0.04 -0.04 2.03 2.05 2kz0A13 PRO 1 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 2kz0A13 PRO 1 HD2 0.00 -0.00 0.05 -0.04 3.68 3.69 2kz0A13 PRO 1 HD3 0.00 -0.02 0.04 -0.04 3.65 3.63 2kz0A13 GLY 2 H 0.00 0.04 -0.01 -0.55 8.43 7.92 2kz0A13 GLY 2 HA2 0.00 0.23 0.69 -0.51 4.01 4.42 2kz0A13 GLY 2 HA3 0.00 -0.04 0.34 -0.51 4.01 3.81 2kz0A13 SER 3 H 0.01 0.12 0.08 -0.55 8.46 8.12 2kz0A13 SER 3 HA 0.01 0.14 0.57 -0.75 4.49 4.45 2kz0A13 SER 3 HB2 0.01 -0.02 0.21 -0.04 3.95 4.10 2kz0A13 SER 3 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 2kz0A13 MET 4 H 0.01 0.34 0.21 -0.55 8.47 8.48 2kz0A13 MET 4 HA 0.01 0.08 0.76 -0.75 4.52 4.61 2kz0A13 MET 4 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 2kz0A13 MET 4 HB3 0.01 0.05 0.01 -0.04 2.03 2.06 2kz0A13 MET 4 HG2 0.00 -0.03 -0.12 -0.04 2.63 2.45 2kz0A13 MET 4 HG3 0.00 0.12 -0.21 -0.04 2.56 2.43 2kz0A13 MET 4 HE3 0.00 0.01 -0.01 -0.04 2.10 2.06 2kz0A13 THR 5 H 0.01 0.10 0.15 -0.55 8.28 7.99 2kz0A13 THR 5 HA 0.01 0.13 0.68 -0.75 4.39 4.46 2kz0A13 THR 5 HB 0.02 0.07 0.04 -0.04 4.32 4.41 2kz0A13 THR 5 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 2kz0A13 VAL 6 H 0.01 0.13 0.16 -0.55 8.24 7.99 2kz0A13 VAL 6 HA 0.01 0.13 0.69 -0.75 4.13 4.21 2kz0A13 VAL 6 HB 0.00 -0.01 0.08 -0.04 2.12 2.16 2kz0A13 VAL 6 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 2kz0A13 VAL 6 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 2kz0A13 THR 7 H -0.00 0.11 0.19 -0.55 8.28 8.03 2kz0A13 THR 7 HA -0.01 0.26 0.75 -0.75 4.39 4.64 2kz0A13 THR 7 HB -0.01 -0.10 0.17 -0.04 4.32 4.34 2kz0A13 THR 7 HG23 -0.00 0.06 -0.01 -0.04 1.22 1.23 2kz0A13 GLN 8 H -0.04 0.24 0.17 -0.55 8.47 8.30 2kz0A13 GLN 8 HA -0.05 0.16 0.50 -0.75 4.36 4.21 2kz0A13 GLN 8 HB2 -0.11 0.04 0.08 -0.04 2.15 2.12 2kz0A13 GLN 8 HB3 -0.14 0.08 0.09 -0.04 2.02 2.01 2kz0A13 GLN 8 HG2 -0.06 -0.05 0.10 -0.04 2.40 2.36 2kz0A13 GLN 8 HG3 -0.05 0.02 -0.16 -0.04 2.39 2.15 2kz0A13 GLN 8 HE21 -0.09 -0.02 0.02 -0.04 6.97 6.84 2kz0A13 GLN 8 HE22 -0.10 0.05 -0.01 -0.04 7.69 7.59 2kz0A13 SER 9 H -0.02 0.05 -0.24 -0.55 8.46 7.71 2kz0A13 SER 9 HA -0.02 0.12 0.42 -0.75 4.49 4.26 2kz0A13 SER 9 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 2kz0A13 SER 9 HB3 -0.01 0.09 0.03 -0.04 3.93 4.00 2kz0A13 GLN 10 H -0.01 0.14 -0.33 -0.55 8.47 7.72 2kz0A13 GLN 10 HA 0.00 0.09 0.39 -0.75 4.36 4.09 2kz0A13 GLN 10 HB2 -0.00 -0.08 0.12 -0.04 2.15 2.14 2kz0A13 GLN 10 HB3 -0.00 0.13 0.08 -0.04 2.02 2.19 2kz0A13 GLN 10 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 2kz0A13 GLN 10 HG3 0.01 0.04 -0.11 -0.04 2.39 2.28 2kz0A13 GLN 10 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2kz0A13 GLN 10 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 2kz0A13 LEU 11 H -0.01 0.15 -0.30 -0.55 8.37 7.66 2kz0A13 LEU 11 HA 0.01 0.11 0.38 -0.75 4.35 4.09 2kz0A13 LEU 11 HB2 -0.01 0.01 0.07 -0.04 1.64 1.66 2kz0A13 LEU 11 HB3 -0.03 0.09 0.13 -0.04 1.64 1.79 2kz0A13 LEU 11 HG -0.00 -0.00 -0.22 -0.04 1.64 1.37 2kz0A13 LEU 11 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 2kz0A13 LEU 11 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 2kz0A13 GLU 12 H -0.01 0.54 -0.09 -0.55 8.60 8.49 2kz0A13 GLU 12 HA 0.00 0.02 0.39 -0.75 4.29 3.96 2kz0A13 GLU 12 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 2kz0A13 GLU 12 HB3 -0.00 0.02 0.00 -0.04 1.99 1.96 2kz0A13 GLU 12 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.27 2kz0A13 GLU 12 HG3 -0.03 0.11 0.02 -0.04 2.34 2.40 2kz0A13 LEU 13 H 0.00 0.59 -0.13 -0.55 8.37 8.29 2kz0A13 LEU 13 HA 0.01 0.02 0.34 -0.75 4.35 3.97 2kz0A13 LEU 13 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 2kz0A13 LEU 13 HB3 0.00 0.09 0.18 -0.04 1.64 1.87 2kz0A13 LEU 13 HG 0.01 -0.02 -0.13 -0.04 1.64 1.45 2kz0A13 LEU 13 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2kz0A13 LEU 13 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2kz0A13 LEU 14 H 0.01 0.53 -0.21 -0.55 8.37 8.16 2kz0A13 LEU 14 HA 0.02 -0.00 0.32 -0.75 4.35 3.93 2kz0A13 LEU 14 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 2kz0A13 LEU 14 HB3 0.03 0.07 0.19 -0.04 1.64 1.89 2kz0A13 LEU 14 HG 0.04 0.04 -0.13 -0.04 1.64 1.56 2kz0A13 LEU 14 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2kz0A13 LEU 14 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 2kz0A13 ILE 15 H 0.04 0.54 -0.13 -0.55 8.25 8.14 2kz0A13 ILE 15 HA 0.13 0.03 0.39 -0.75 4.18 3.98 2kz0A13 ILE 15 HB 0.05 0.08 0.09 -0.04 1.89 2.07 2kz0A13 ILE 15 HG12 0.04 0.29 0.09 -0.04 1.49 1.87 2kz0A13 ILE 15 HG13 0.03 -0.10 -0.06 -0.04 1.21 1.04 2kz0A13 ILE 15 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.87 2kz0A13 ILE 15 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 2kz0A13 ARG 16 H 0.05 0.59 -0.15 -0.55 8.46 8.38 2kz0A13 ARG 16 HA 0.07 0.19 0.31 -0.75 4.34 4.16 2kz0A13 ARG 16 HB2 0.03 -0.00 0.08 -0.04 1.90 1.97 2kz0A13 ARG 16 HB3 0.02 -0.00 0.03 -0.04 1.80 1.81 2kz0A13 ARG 16 HG2 0.02 -0.10 -0.01 -0.04 1.67 1.54 2kz0A13 ARG 16 HG3 0.03 -0.01 0.01 -0.04 1.67 1.65 2kz0A13 ARG 16 HD2 0.05 0.12 0.13 -0.04 3.22 3.48 2kz0A13 ARG 16 HD3 0.03 -0.06 0.07 -0.04 3.22 3.23 2kz0A13 ASN 17 H 0.03 0.50 -0.31 -0.55 8.53 8.20 2kz0A13 ASN 17 HA -0.00 0.05 0.67 -0.75 4.76 4.73 2kz0A13 ASN 17 HB2 -0.00 0.09 0.10 -0.04 2.88 3.02 2kz0A13 ASN 17 HB3 -0.01 -0.08 0.00 -0.04 2.79 2.66 2kz0A13 ASN 17 HD21 0.00 0.03 -0.13 -0.04 7.03 6.89 2kz0A13 ASN 17 HD22 0.00 -0.11 -0.05 -0.04 7.74 7.55 2kz0A13 ALA 18 H 0.01 0.52 -0.03 -0.55 8.40 8.35 2kz0A13 ALA 18 HA -0.17 -0.00 0.44 -0.75 4.34 3.86 2kz0A13 ALA 18 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.42 2kz0A13 PHE 19 H 0.13 0.76 -0.09 -0.55 8.34 8.59 2kz0A13 PHE 19 HA 0.01 0.18 0.90 -0.75 4.62 4.97 2kz0A13 PHE 19 HB2 0.09 0.09 0.14 -0.04 3.15 3.43 2kz0A13 PHE 19 HB3 0.08 -0.20 0.04 -0.04 3.06 2.93 2kz0A13 PHE 19 HD2 0.04 -0.02 -0.04 -0.04 7.28 7.22 2kz0A13 PHE 19 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 2kz0A13 PHE 19 HZ -0.17 -0.01 -0.06 -0.04 7.32 7.03 2kz0A13 PRO 20 HA 0.06 0.29 0.54 -0.51 4.44 4.81 2kz0A13 PRO 20 HB2 0.03 -0.07 -0.02 -0.04 2.28 2.19 2kz0A13 PRO 20 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2kz0A13 PRO 20 HG2 0.00 -0.05 0.05 -0.04 2.03 2.00 2kz0A13 PRO 20 HG3 -0.00 0.20 0.04 -0.04 2.03 2.22 2kz0A13 PRO 20 HD2 0.04 -0.04 0.15 -0.04 3.68 3.79 2kz0A13 PRO 20 HD3 -0.04 0.41 -0.30 -0.04 3.65 3.68 2kz0A13 GLU 21 H 0.15 0.06 -0.42 -0.55 8.60 7.84 2kz0A13 GLU 21 HA 0.06 0.14 0.52 -0.75 4.29 4.26 2kz0A13 GLU 21 HB2 0.13 -0.04 -0.01 -0.04 2.09 2.12 2kz0A13 GLU 21 HB3 0.06 -0.08 0.12 -0.04 1.99 2.05 2kz0A13 GLU 21 HG2 0.09 0.03 0.01 -0.04 2.34 2.42 2kz0A13 GLU 21 HG3 0.07 -0.02 0.01 -0.04 2.34 2.36 2kz0A13 ALA 22 H 0.14 0.38 -0.46 -0.55 8.40 7.91 2kz0A13 ALA 22 HA 0.06 0.31 0.55 -0.75 4.34 4.50 2kz0A13 ALA 22 HB3 0.10 0.00 -0.11 -0.04 1.41 1.37 2kz0A13 GLU 23 H 0.01 0.67 0.38 -0.55 8.60 9.12 2kz0A13 GLU 23 HA 0.02 0.14 0.84 -0.75 4.29 4.53 2kz0A13 GLU 23 HB2 -0.00 -0.08 0.24 -0.04 2.09 2.21 2kz0A13 GLU 23 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 2kz0A13 GLU 23 HG2 0.01 0.12 0.06 -0.04 2.34 2.49 2kz0A13 GLU 23 HG3 0.01 -0.05 0.04 -0.04 2.34 2.29 2kz0A13 ILE 24 H 0.01 0.20 0.13 -0.55 8.25 8.04 2kz0A13 ILE 24 HA -0.02 0.16 0.62 -0.75 4.18 4.19 2kz0A13 ILE 24 HB -0.00 -0.03 0.16 -0.04 1.89 1.97 2kz0A13 ILE 24 HG12 0.02 0.00 -0.18 -0.04 1.49 1.29 2kz0A13 ILE 24 HG13 0.02 0.10 -0.07 -0.04 1.21 1.22 2kz0A13 ILE 24 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.65 2kz0A13 ILE 24 HD13 0.02 -0.03 0.04 -0.04 0.88 0.87 2kz0A13 THR 25 H -0.03 0.68 0.23 -0.55 8.28 8.62 2kz0A13 THR 25 HA -0.01 0.16 0.96 -0.75 4.39 4.74 2kz0A13 THR 25 HB -0.02 -0.06 0.23 -0.04 4.32 4.43 2kz0A13 THR 25 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.06 2kz0A13 VAL 26 H -0.02 0.22 0.06 -0.55 8.24 7.96 2kz0A13 VAL 26 HA -0.00 0.13 0.65 -0.75 4.13 4.15 2kz0A13 VAL 26 HB -0.05 -0.01 0.15 -0.04 2.12 2.17 2kz0A13 VAL 26 HG13 -0.16 -0.01 -0.20 -0.04 0.97 0.56 2kz0A13 VAL 26 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.77 2kz0A13 THR 27 H 0.05 0.87 0.41 -0.55 8.28 9.06 2kz0A13 THR 27 HA 0.06 0.09 0.86 -0.75 4.39 4.65 2kz0A13 THR 27 HB 0.04 -0.02 0.21 -0.04 4.32 4.51 2kz0A13 THR 27 HG23 0.03 0.02 -0.09 -0.04 1.22 1.14 2kz0A13 SER 28 H 0.10 0.15 0.17 -0.55 8.46 8.34 2kz0A13 SER 28 HA 0.22 0.10 0.66 -0.75 4.49 4.72 2kz0A13 SER 28 HB2 0.22 -0.00 0.07 -0.04 3.95 4.20 2kz0A13 SER 28 HB3 0.07 -0.03 0.09 -0.04 3.93 4.03 2kz0A13 LEU 29 H -0.22 0.48 0.34 -0.55 8.37 8.43 2kz0A13 LEU 29 HA -0.02 0.07 0.90 -0.75 4.35 4.54 2kz0A13 LEU 29 HB2 -0.06 0.08 0.10 -0.04 1.64 1.72 2kz0A13 LEU 29 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 2kz0A13 LEU 29 HG -0.01 -0.02 -0.27 -0.04 1.64 1.30 2kz0A13 LEU 29 HD13 0.04 -0.02 -0.26 -0.04 0.93 0.64 2kz0A13 LEU 29 HD23 0.01 0.01 -0.24 -0.04 0.89 0.62 2kz0A13 VAL 30 H -0.03 0.09 0.14 -0.55 8.24 7.90 2kz0A13 VAL 30 HA -0.05 0.09 0.31 -0.75 4.13 3.73 2kz0A13 VAL 30 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 2kz0A13 VAL 30 HG13 -0.01 0.02 0.04 -0.04 0.97 0.98 2kz0A13 VAL 30 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 2kz0A13 GLY 31 H -0.04 0.17 0.18 -0.55 8.43 8.20 2kz0A13 GLY 31 HA2 -0.04 0.02 0.33 -0.51 4.01 3.81 2kz0A13 GLY 31 HA3 -0.07 0.14 1.02 -0.51 4.01 4.59 2kz0A13 ASP 32 H -0.09 0.07 0.20 -0.55 8.40 8.02 2kz0A13 ASP 32 HA -0.06 0.22 0.83 -0.75 4.63 4.87 2kz0A13 ASP 32 HB2 -0.04 -0.01 -0.13 -0.04 2.71 2.49 2kz0A13 ASP 32 HB3 -0.06 -0.01 -0.00 -0.04 2.70 2.59 2kz0A13 ASN 33 H -0.16 -0.01 0.12 -0.55 8.53 7.94 2kz0A13 ASN 33 HA -0.16 0.17 0.80 -0.75 4.76 4.82 2kz0A13 ASN 33 HB2 -0.59 0.03 0.03 -0.04 2.88 2.31 2kz0A13 ASN 33 HB3 -0.73 0.04 -0.05 -0.04 2.79 2.01 2kz0A13 ASN 33 HD21 -0.13 0.02 -0.01 -0.04 7.03 6.87 2kz0A13 ASN 33 HD22 -0.29 0.04 -0.00 -0.04 7.74 7.44 2kz0A13 ASN 34 H -0.08 0.15 0.08 -0.55 8.53 8.13 2kz0A13 ASN 34 HA -0.14 0.16 0.65 -0.75 4.76 4.67 2kz0A13 ASN 34 HB2 0.06 -0.02 0.21 -0.04 2.88 3.09 2kz0A13 ASN 34 HB3 0.12 0.00 0.10 -0.04 2.79 2.97 2kz0A13 ASN 34 HD21 0.11 -0.02 0.01 -0.04 7.03 7.09 2kz0A13 ASN 34 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 2kz0A13 HIS 35 H -0.21 0.57 0.11 -0.55 8.41 8.33 2kz0A13 HIS 35 HA -0.07 0.14 0.93 -0.75 4.63 4.88 2kz0A13 HIS 35 HB2 -0.12 0.07 0.02 -0.04 3.26 3.19 2kz0A13 HIS 35 HB3 -0.07 0.06 -0.03 -0.04 3.20 3.12 2kz0A13 HIS 35 HD2 -0.03 0.01 -0.04 -0.04 6.97 6.87 2kz0A13 HIS 35 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.63 2kz0A13 TYR 36 H 0.10 0.21 0.19 -0.55 8.29 8.23 2kz0A13 TYR 36 HA 0.03 0.21 0.94 -0.75 4.56 4.98 2kz0A13 TYR 36 HB2 0.01 -0.04 -0.04 -0.04 3.06 2.95 2kz0A13 TYR 36 HB3 0.01 0.03 -0.04 -0.04 2.98 2.93 2kz0A13 TYR 36 HD2 0.02 0.03 -0.25 -0.04 7.15 6.91 2kz0A13 TYR 36 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.72 2kz0A13 SER 37 H 0.13 0.78 0.28 -0.55 8.46 9.11 2kz0A13 SER 37 HA 0.02 0.34 0.84 -0.75 4.49 4.94 2kz0A13 SER 37 HB2 0.02 -0.05 0.10 -0.04 3.95 3.99 2kz0A13 SER 37 HB3 -0.00 -0.03 -0.14 -0.04 3.93 3.72 2kz0A13 ILE 38 H -0.00 0.76 0.26 -0.55 8.25 8.72 2kz0A13 ILE 38 HA -0.01 0.23 0.96 -0.75 4.18 4.61 2kz0A13 ILE 38 HB -0.02 -0.00 -0.08 -0.04 1.89 1.74 2kz0A13 ILE 38 HG12 -0.01 0.33 0.16 -0.04 1.49 1.93 2kz0A13 ILE 38 HG13 -0.04 -0.14 0.26 -0.04 1.21 1.25 2kz0A13 ILE 38 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2kz0A13 ILE 38 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 2kz0A13 LYS 39 H -0.03 0.82 0.31 -0.55 8.42 8.96 2kz0A13 LYS 39 HA -0.09 0.24 0.70 -0.75 4.32 4.42 2kz0A13 LYS 39 HB2 -0.04 0.00 -0.01 -0.04 1.87 1.78 2kz0A13 LYS 39 HB3 -0.04 -0.02 0.19 -0.04 1.79 1.88 2kz0A13 LYS 39 HG2 -0.06 -0.03 -0.37 -0.04 1.46 0.95 2kz0A13 LYS 39 HG3 -0.07 -0.03 -0.36 -0.04 1.46 0.95 2kz0A13 LYS 39 HD2 -0.04 -0.01 -0.16 -0.04 1.69 1.44 2kz0A13 LYS 39 HD3 -0.03 0.01 -0.11 -0.04 1.68 1.50 2kz0A13 LYS 39 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 2kz0A13 LYS 39 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 2kz0A13 VAL 40 H -0.18 0.92 0.48 -0.55 8.24 8.91 2kz0A13 VAL 40 HA -0.10 0.23 0.72 -0.75 4.13 4.23 2kz0A13 VAL 40 HB -0.54 -0.08 0.22 -0.04 2.12 1.68 2kz0A13 VAL 40 HG13 -0.18 -0.01 -0.20 -0.04 0.97 0.54 2kz0A13 VAL 40 HG23 -0.15 0.05 -0.05 -0.04 0.95 0.76 2kz0A13 ILE 41 H -0.05 0.80 0.30 -0.55 8.25 8.75 2kz0A13 ILE 41 HA -0.06 0.07 0.92 -0.75 4.18 4.35 2kz0A13 ILE 41 HB -0.01 -0.04 0.32 -0.04 1.89 2.12 2kz0A13 ILE 41 HG12 -0.04 0.15 -0.08 -0.04 1.49 1.47 2kz0A13 ILE 41 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 2kz0A13 ILE 41 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 2kz0A13 ILE 41 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 2kz0A13 SER 42 H 0.00 0.34 0.14 -0.55 8.46 8.40 2kz0A13 SER 42 HA 0.05 0.24 0.60 -0.75 4.49 4.62 2kz0A13 SER 42 HB2 0.08 0.12 -0.36 -0.04 3.95 3.74 2kz0A13 SER 42 HB3 0.26 -0.01 -0.10 -0.04 3.93 4.03 2kz0A13 SER 43 H 0.04 0.30 0.14 -0.55 8.46 8.39 2kz0A13 SER 43 HA 0.03 0.09 0.46 -0.75 4.49 4.31 2kz0A13 SER 43 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 2kz0A13 SER 43 HB3 0.02 0.04 0.08 -0.04 3.93 4.02 2kz0A13 GLN 44 H 0.02 0.01 -0.47 -0.55 8.47 7.49 2kz0A13 GLN 44 HA -0.05 0.14 0.45 -0.75 4.36 4.14 2kz0A13 GLN 44 HB2 -0.18 -0.04 -0.05 -0.04 2.15 1.84 2kz0A13 GLN 44 HB3 -0.15 0.06 -0.01 -0.04 2.02 1.87 2kz0A13 GLN 44 HG2 0.04 -0.09 -0.00 -0.04 2.40 2.31 2kz0A13 GLN 44 HG3 0.15 0.05 -0.00 -0.04 2.39 2.55 2kz0A13 GLN 44 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 2kz0A13 GLN 44 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 2kz0A13 PHE 45 H 0.10 0.40 -0.35 -0.55 8.34 7.94 2kz0A13 PHE 45 HA -0.10 0.13 0.56 -0.75 4.62 4.46 2kz0A13 PHE 45 HB2 -0.12 0.16 0.04 -0.04 3.15 3.18 2kz0A13 PHE 45 HB3 -0.11 -0.07 0.01 -0.04 3.06 2.84 2kz0A13 PHE 45 HD2 -0.21 -0.03 -0.04 -0.04 7.28 6.96 2kz0A13 PHE 45 HE2 -0.51 0.01 -0.13 -0.04 7.38 6.71 2kz0A13 PHE 45 HZ -0.50 0.05 -0.14 -0.04 7.32 6.68 2kz0A13 GLN 46 H 0.04 0.21 -0.47 -0.55 8.47 7.71 2kz0A13 GLN 46 HA 0.02 -0.01 0.64 -0.75 4.36 4.26 2kz0A13 GLN 46 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 2kz0A13 GLN 46 HB3 0.01 0.15 0.15 -0.04 2.02 2.28 2kz0A13 GLN 46 HG2 0.01 -0.21 0.14 -0.04 2.40 2.29 2kz0A13 GLN 46 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 2kz0A13 GLN 46 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2kz0A13 GLN 46 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 2kz0A13 GLY 47 H -0.00 0.12 0.16 -0.55 8.43 8.17 2kz0A13 GLY 47 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 2kz0A13 GLY 47 HA3 -0.01 0.21 0.68 -0.51 4.01 4.38 2kz0A13 LYS 48 H -0.01 0.21 -0.35 -0.55 8.42 7.71 2kz0A13 LYS 48 HA -0.02 0.14 0.83 -0.75 4.32 4.51 2kz0A13 LYS 48 HB2 -0.02 0.14 -0.06 -0.04 1.87 1.89 2kz0A13 LYS 48 HB3 -0.03 -0.12 -0.02 -0.04 1.79 1.57 2kz0A13 LYS 48 HG2 -0.06 0.01 -0.10 -0.04 1.46 1.26 2kz0A13 LYS 48 HG3 -0.03 -0.02 -0.11 -0.04 1.46 1.26 2kz0A13 LYS 48 HD2 -0.03 -0.20 -0.57 -0.04 1.69 0.85 2kz0A13 LYS 48 HD3 -0.07 0.12 -0.29 -0.04 1.68 1.40 2kz0A13 LYS 48 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.83 2kz0A13 LYS 48 HE3 -0.04 -0.10 -0.10 -0.04 2.99 2.72 2kz0A13 SER 49 H -0.03 0.11 0.15 -0.55 8.46 8.14 2kz0A13 SER 49 HA -0.04 0.23 0.64 -0.75 4.49 4.57 2kz0A13 SER 49 HB2 -0.03 -0.07 0.10 -0.04 3.95 3.92 2kz0A13 SER 49 HB3 -0.03 -0.05 0.17 -0.04 3.93 3.98 2kz0A13 LYS 50 H -0.07 0.20 0.16 -0.55 8.42 8.16 2kz0A13 LYS 50 HA -0.31 0.13 0.26 -0.75 4.32 3.64 2kz0A13 LYS 50 HB2 -0.06 -0.03 0.16 -0.04 1.87 1.90 2kz0A13 LYS 50 HB3 -0.17 0.06 0.02 -0.04 1.79 1.66 2kz0A13 LYS 50 HG2 -0.08 0.05 0.07 -0.04 1.46 1.45 2kz0A13 LYS 50 HG3 -0.05 -0.02 0.12 -0.04 1.46 1.47 2kz0A13 LYS 50 HD2 0.08 0.03 0.03 -0.04 1.69 1.78 2kz0A13 LYS 50 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 2kz0A13 LYS 50 HE2 0.00 -0.01 0.05 -0.04 2.99 3.00 2kz0A13 LYS 50 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 2kz0A13 LEU 51 H -0.07 0.08 -0.15 -0.55 8.37 7.68 2kz0A13 LEU 51 HA 0.05 0.11 0.35 -0.75 4.35 4.11 2kz0A13 LEU 51 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 2kz0A13 LEU 51 HB3 0.05 0.08 0.02 -0.04 1.64 1.75 2kz0A13 LEU 51 HG 0.02 -0.08 0.07 -0.04 1.64 1.60 2kz0A13 LEU 51 HD13 0.03 0.02 0.01 -0.04 0.93 0.96 2kz0A13 LEU 51 HD23 0.10 0.02 -0.01 -0.04 0.89 0.96 2kz0A13 GLU 52 H -0.04 0.04 -0.20 -0.55 8.60 7.85 2kz0A13 GLU 52 HA 0.00 0.07 0.41 -0.75 4.29 4.02 2kz0A13 GLU 52 HB2 -0.04 0.08 0.09 -0.04 2.09 2.19 2kz0A13 GLU 52 HB3 -0.02 0.08 0.01 -0.04 1.99 2.01 2kz0A13 GLU 52 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 2kz0A13 GLU 52 HG3 -0.01 -0.11 0.07 -0.04 2.34 2.24 2kz0A13 GLN 53 H -0.11 0.57 -0.23 -0.55 8.47 8.15 2kz0A13 GLN 53 HA 0.07 0.06 0.32 -0.75 4.36 4.05 2kz0A13 GLN 53 HB2 -0.27 0.06 0.08 -0.04 2.15 1.98 2kz0A13 GLN 53 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.92 2kz0A13 GLN 53 HG2 0.05 0.07 -0.05 -0.04 2.40 2.44 2kz0A13 GLN 53 HG3 -0.07 0.22 -0.33 -0.04 2.39 2.18 2kz0A13 GLN 53 HE21 0.03 0.03 -0.04 -0.04 6.97 6.95 2kz0A13 GLN 53 HE22 -0.03 -0.07 -0.05 -0.04 7.69 7.50 2kz0A13 HIS 54 H -0.30 0.65 -0.09 -0.55 8.41 8.13 2kz0A13 HIS 54 HA -0.25 0.02 0.38 -0.75 4.63 4.02 2kz0A13 HIS 54 HB2 -0.06 0.07 0.15 -0.04 3.26 3.39 2kz0A13 HIS 54 HB3 -0.29 -0.03 0.04 -0.04 3.20 2.87 2kz0A13 HIS 54 HD2 -0.11 -0.03 -0.04 -0.04 6.97 6.75 2kz0A13 HIS 54 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 2kz0A13 ARG 55 H 0.02 0.56 -0.17 -0.55 8.46 8.32 2kz0A13 ARG 55 HA 0.29 0.01 0.46 -0.75 4.34 4.35 2kz0A13 ARG 55 HB2 0.08 0.14 0.19 -0.04 1.90 2.27 2kz0A13 ARG 55 HB3 0.10 0.00 -0.03 -0.04 1.80 1.83 2kz0A13 ARG 55 HG2 0.22 -0.02 0.04 -0.04 1.67 1.88 2kz0A13 ARG 55 HG3 0.23 -0.01 0.02 -0.04 1.67 1.87 2kz0A13 ARG 55 HD2 0.08 -0.03 -0.05 -0.04 3.22 3.17 2kz0A13 ARG 55 HD3 0.08 0.01 -0.02 -0.04 3.22 3.24 2kz0A13 MET 56 H 0.03 0.58 -0.19 -0.55 8.47 8.34 2kz0A13 MET 56 HA 0.10 0.04 0.50 -0.75 4.52 4.40 2kz0A13 MET 56 HB2 0.07 0.13 0.15 -0.04 2.15 2.46 2kz0A13 MET 56 HB3 -0.04 -0.04 -0.01 -0.04 2.03 1.89 2kz0A13 MET 56 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.55 2kz0A13 MET 56 HG3 -0.02 0.21 0.03 -0.04 2.56 2.74 2kz0A13 MET 56 HE3 -0.11 -0.01 -0.15 -0.04 2.10 1.79 2kz0A13 ILE 57 H 0.04 0.54 -0.19 -0.55 8.25 8.09 2kz0A13 ILE 57 HA 0.13 0.02 0.47 -0.75 4.18 4.04 2kz0A13 ILE 57 HB -0.26 0.22 0.19 -0.04 1.89 2.00 2kz0A13 ILE 57 HG12 -0.06 -0.06 -0.03 -0.04 1.49 1.30 2kz0A13 ILE 57 HG13 0.06 0.35 0.06 -0.04 1.21 1.64 2kz0A13 ILE 57 HG23 -0.05 -0.03 -0.09 -0.04 0.93 0.72 2kz0A13 ILE 57 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 2kz0A13 TYR 58 H -0.17 0.52 -0.18 -0.55 8.29 7.90 2kz0A13 TYR 58 HA 0.06 -0.07 0.44 -0.75 4.56 4.23 2kz0A13 TYR 58 HB2 0.06 0.18 0.15 -0.04 3.06 3.41 2kz0A13 TYR 58 HB3 0.04 -0.04 0.02 -0.04 2.98 2.96 2kz0A13 TYR 58 HD2 0.05 -0.07 -0.04 -0.04 7.15 7.05 2kz0A13 TYR 58 HE2 0.03 -0.04 -0.07 -0.04 6.85 6.73 2kz0A13 LYS 59 H 0.17 0.43 -0.29 -0.55 8.42 8.18 2kz0A13 LYS 59 HA 0.10 0.03 0.47 -0.75 4.32 4.17 2kz0A13 LYS 59 HB2 0.14 0.15 0.23 -0.04 1.87 2.34 2kz0A13 LYS 59 HB3 0.07 -0.02 0.01 -0.04 1.79 1.80 2kz0A13 LYS 59 HG2 0.08 -0.05 0.03 -0.04 1.46 1.47 2kz0A13 LYS 59 HG3 0.11 0.29 0.07 -0.04 1.46 1.89 2kz0A13 LYS 59 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 2kz0A13 LYS 59 HD3 0.07 -0.03 -0.00 -0.04 1.68 1.68 2kz0A13 LYS 59 HE2 0.02 0.05 -0.01 -0.04 2.99 3.00 2kz0A13 LYS 59 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.95 2kz0A13 VAL 60 H 0.20 0.53 -0.07 -0.55 8.24 8.35 2kz0A13 VAL 60 HA 0.11 0.08 0.33 -0.75 4.13 3.89 2kz0A13 VAL 60 HB 0.59 -0.00 0.06 -0.04 2.12 2.72 2kz0A13 VAL 60 HG13 0.24 0.03 0.07 -0.04 0.97 1.27 2kz0A13 VAL 60 HG23 0.27 -0.01 -0.07 -0.04 0.95 1.10 2kz0A13 LEU 61 H 0.13 0.46 -0.17 -0.55 8.37 8.24 2kz0A13 LEU 61 HA 0.07 0.08 0.51 -0.75 4.35 4.26 2kz0A13 LEU 61 HB2 0.08 -0.02 0.05 -0.04 1.64 1.71 2kz0A13 LEU 61 HB3 0.11 -0.03 -0.04 -0.04 1.64 1.65 2kz0A13 LEU 61 HG 0.05 -0.09 -0.06 -0.04 1.64 1.50 2kz0A13 LEU 61 HD13 0.06 -0.00 -0.20 -0.04 0.93 0.75 2kz0A13 LEU 61 HD23 0.04 0.00 0.00 -0.04 0.89 0.90 2kz0A13 ASP 62 H 0.11 0.21 -0.40 -0.55 8.40 7.77 2kz0A13 ASP 62 HA 0.08 0.14 0.42 -0.75 4.63 4.52 2kz0A13 ASP 62 HB2 0.04 0.15 0.13 -0.04 2.71 3.00 2kz0A13 ASP 62 HB3 0.03 -0.09 0.21 -0.04 2.70 2.82 2kz0A13 GLY 63 H 0.13 0.13 0.07 -0.55 8.43 8.22 2kz0A13 GLY 63 HA2 0.05 0.23 0.72 -0.51 4.01 4.49 2kz0A13 GLY 63 HA3 0.11 -0.06 0.29 -0.51 4.01 3.84 2kz0A13 LEU 64 H 0.01 0.15 0.13 -0.55 8.37 8.11 2kz0A13 LEU 64 HA -0.10 0.19 0.65 -0.75 4.35 4.33 2kz0A13 LEU 64 HB2 -0.04 -0.11 0.14 -0.04 1.64 1.59 2kz0A13 LEU 64 HB3 -0.02 0.15 -0.20 -0.04 1.64 1.53 2kz0A13 LEU 64 HG -0.01 -0.01 -0.39 -0.04 1.64 1.20 2kz0A13 LEU 64 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 2kz0A13 LEU 64 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.75 2kz0A13 ASN 65 H -0.05 0.16 0.09 -0.55 8.53 8.18 2kz0A13 ASN 65 HA -0.06 0.10 0.58 -0.75 4.76 4.62 2kz0A13 ASN 65 HB2 -0.01 0.05 0.12 -0.04 2.88 2.99 2kz0A13 ASN 65 HB3 -0.05 0.01 0.12 -0.04 2.79 2.84 2kz0A13 ASN 65 HD21 -0.04 0.00 0.10 -0.04 7.03 7.05 2kz0A13 ASN 65 HD22 -0.02 0.03 0.07 -0.04 7.74 7.77 2kz0A13 ILE 66 H 0.01 0.38 0.34 -0.55 8.25 8.43 2kz0A13 ILE 66 HA 0.04 0.18 0.82 -0.75 4.18 4.47 2kz0A13 ILE 66 HB 0.03 -0.24 0.20 -0.04 1.89 1.84 2kz0A13 ILE 66 HG12 0.08 0.19 0.15 -0.04 1.49 1.88 2kz0A13 ILE 66 HG13 0.05 0.03 -0.15 -0.04 1.21 1.11 2kz0A13 ILE 66 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 2kz0A13 ILE 66 HD13 0.06 -0.00 0.02 -0.04 0.88 0.92 2kz0A13 HIS 67 H 0.09 -0.03 0.22 -0.55 8.41 8.15 2kz0A13 HIS 67 HA -0.00 0.22 0.77 -0.75 4.63 4.86 2kz0A13 HIS 67 HB2 -0.00 0.06 -0.13 -0.04 3.26 3.15 2kz0A13 HIS 67 HB3 -0.00 -0.02 0.01 -0.04 3.20 3.14 2kz0A13 HIS 67 HD2 -0.00 0.03 0.05 -0.04 6.97 7.00 2kz0A13 HIS 67 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 2kz0A13 ALA 68 H 0.02 -0.15 0.19 -0.55 8.40 7.92 2kz0A13 ALA 68 HA -0.05 0.15 0.55 -0.75 4.34 4.23 2kz0A13 ALA 68 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2kz0A13 ILE 69 H -0.08 0.18 0.11 -0.55 8.25 7.91 2kz0A13 ILE 69 HA -0.07 0.15 0.96 -0.75 4.18 4.47 2kz0A13 ILE 69 HB -0.06 -0.01 0.20 -0.04 1.89 1.98 2kz0A13 ILE 69 HG12 -0.11 0.05 -0.10 -0.04 1.49 1.29 2kz0A13 ILE 69 HG13 -0.13 0.02 -0.09 -0.04 1.21 0.96 2kz0A13 ILE 69 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.78 2kz0A13 ILE 69 HD13 -0.08 -0.00 0.01 -0.04 0.88 0.76 2kz0A13 GLN 70 H -0.05 0.21 0.07 -0.55 8.47 8.15 2kz0A13 GLN 70 HA -0.04 0.38 1.02 -0.75 4.36 4.97 2kz0A13 GLN 70 HB2 -0.01 0.02 0.14 -0.04 2.15 2.27 2kz0A13 GLN 70 HB3 -0.06 -0.04 -0.00 -0.04 2.02 1.87 2kz0A13 GLN 70 HG2 -0.01 0.03 -0.21 -0.04 2.40 2.16 2kz0A13 GLN 70 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.32 2kz0A13 GLN 70 HE21 0.01 0.02 -0.03 -0.04 6.97 6.92 2kz0A13 GLN 70 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2kz0A13 ILE 71 H -0.04 0.05 0.10 -0.55 8.25 7.81 2kz0A13 ILE 71 HA -0.04 0.19 1.05 -0.75 4.18 4.63 2kz0A13 ILE 71 HB -0.03 0.00 -0.05 -0.04 1.89 1.77 2kz0A13 ILE 71 HG12 -0.14 -0.04 -0.24 -0.04 1.49 1.03 2kz0A13 ILE 71 HG13 -0.09 0.18 0.13 -0.04 1.21 1.39 2kz0A13 ILE 71 HG23 -0.05 -0.02 0.03 -0.04 0.93 0.84 2kz0A13 ILE 71 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 2kz0A13 GLN 72 H -0.08 0.78 0.24 -0.55 8.47 8.86 2kz0A13 GLN 72 HA -0.09 0.15 0.79 -0.75 4.36 4.46 2kz0A13 GLN 72 HB2 -0.05 0.04 -0.22 -0.04 2.15 1.88 2kz0A13 GLN 72 HB3 -0.06 -0.03 -0.19 -0.04 2.02 1.70 2kz0A13 GLN 72 HG2 -0.04 -0.00 -0.11 -0.04 2.40 2.21 2kz0A13 GLN 72 HG3 -0.07 0.04 -0.22 -0.04 2.39 2.09 2kz0A13 GLN 72 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.88 2kz0A13 GLN 72 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 2kz0A13 THR 73 H -0.13 0.20 0.16 -0.55 8.28 7.97 2kz0A13 THR 73 HA -0.30 0.21 1.12 -0.75 4.39 4.67 2kz0A13 THR 73 HB -0.39 0.05 -0.05 -0.04 4.32 3.89 2kz0A13 THR 73 HG23 -0.78 0.01 -0.13 -0.04 1.22 0.27 2kz0A13 GLY 74 H -0.17 0.75 0.16 -0.55 8.43 8.62 2kz0A13 GLY 74 HA2 -0.06 0.13 0.69 -0.51 4.01 4.25 2kz0A13 GLY 74 HA3 -0.06 -0.01 0.34 -0.51 4.01 3.77 2kz0A13 CYS 75 H -0.05 0.39 0.04 -0.55 8.50 8.33 2kz0A13 CYS 75 HA -0.01 0.15 0.84 -0.75 4.58 4.81 2kz0A13 CYS 75 HB2 -0.03 0.01 0.01 -0.04 2.97 2.91 2kz0A13 CYS 75 HB3 -0.00 0.01 -0.06 -0.04 2.97 2.88 2kz0A13 LYS 76 H -0.00 0.14 0.04 -0.55 8.42 8.05 2kz0A13 LYS 76 HA -0.01 0.04 0.19 -0.75 4.32 3.79 2kz0A13 LYS 76 HB2 -0.01 0.20 0.13 -0.04 1.87 2.15 2kz0A13 LYS 76 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2kz0A13 LYS 76 HG2 -0.01 -0.04 -0.41 -0.04 1.46 0.96 2kz0A13 LYS 76 HG3 -0.01 0.03 -0.07 -0.04 1.46 1.37 2kz0A13 LYS 76 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.67 2kz0A13 LYS 76 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 2kz0A13 LYS 76 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 2kz0A13 LYS 76 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96