============================================================================= 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 -29.496 -13.508 -8.891 -99.200 -91.000 HIS 35 0.900 -8.740 -17.923 -15.501 -99.200 -91.000 TYR 36 0.840 -8.544 -10.133 -12.097 -99.200 -91.000 PHE 45 1.000 -26.147 -18.758 -6.083 -99.200 -91.000 HIS 54 0.900 -23.329 -28.192 -12.932 -99.200 -91.000 TYR 58 0.840 -25.003 -22.762 -20.141 -99.200 -91.000 HIS 67 0.900 -17.737 -25.765 -15.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kz0A16 PRO 1 HA 0.01 -0.12 0.20 -0.51 4.44 4.01 2kz0A16 PRO 1 HB2 0.01 0.01 -0.07 -0.04 2.28 2.18 2kz0A16 PRO 1 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 2kz0A16 PRO 1 HG2 0.01 -0.00 0.03 -0.04 2.03 2.02 2kz0A16 PRO 1 HG3 0.01 -0.00 0.02 -0.04 2.03 2.01 2kz0A16 PRO 1 HD2 0.01 0.01 0.09 -0.04 3.68 3.74 2kz0A16 PRO 1 HD3 0.01 -0.01 0.02 -0.04 3.65 3.63 2kz0A16 GLY 2 H 0.01 0.08 0.05 -0.55 8.43 8.02 2kz0A16 GLY 2 HA2 0.01 -0.01 0.36 -0.51 4.01 3.85 2kz0A16 GLY 2 HA3 0.01 0.11 0.51 -0.51 4.01 4.12 2kz0A16 SER 3 H 0.01 0.11 0.03 -0.55 8.46 8.06 2kz0A16 SER 3 HA 0.01 0.15 0.60 -0.75 4.49 4.50 2kz0A16 SER 3 HB2 0.00 -0.01 0.20 -0.04 3.95 4.11 2kz0A16 SER 3 HB3 0.01 0.11 0.07 -0.04 3.93 4.07 2kz0A16 MET 4 H 0.02 0.39 0.12 -0.55 8.47 8.45 2kz0A16 MET 4 HA 0.01 0.14 0.71 -0.75 4.52 4.62 2kz0A16 MET 4 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 2kz0A16 MET 4 HB3 0.02 -0.00 0.04 -0.04 2.03 2.04 2kz0A16 MET 4 HG2 0.01 0.00 0.00 -0.04 2.63 2.60 2kz0A16 MET 4 HG3 0.01 0.00 -0.02 -0.04 2.56 2.51 2kz0A16 MET 4 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2kz0A16 THR 5 H 0.03 0.01 -0.03 -0.55 8.28 7.74 2kz0A16 THR 5 HA 0.05 0.04 0.41 -0.75 4.39 4.13 2kz0A16 THR 5 HB 0.03 0.01 -0.07 -0.04 4.32 4.24 2kz0A16 THR 5 HG23 0.10 0.05 -0.11 -0.04 1.22 1.21 2kz0A16 VAL 6 H -0.02 0.10 0.15 -0.55 8.24 7.92 2kz0A16 VAL 6 HA -0.03 0.15 0.75 -0.75 4.13 4.24 2kz0A16 VAL 6 HB -0.02 0.06 0.09 -0.04 2.12 2.21 2kz0A16 VAL 6 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.87 2kz0A16 VAL 6 HG23 -0.04 0.04 -0.00 -0.04 0.95 0.91 2kz0A16 THR 7 H -0.04 0.15 0.13 -0.55 8.28 7.96 2kz0A16 THR 7 HA -0.10 0.16 0.65 -0.75 4.39 4.35 2kz0A16 THR 7 HB -0.03 -0.04 -0.08 -0.04 4.32 4.12 2kz0A16 THR 7 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 2kz0A16 GLN 8 H -0.07 0.20 0.06 -0.55 8.47 8.10 2kz0A16 GLN 8 HA -0.04 0.21 0.95 -0.75 4.36 4.72 2kz0A16 GLN 8 HB2 -0.05 0.00 0.19 -0.04 2.15 2.25 2kz0A16 GLN 8 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.97 2kz0A16 GLN 8 HG2 -0.12 0.04 -0.12 -0.04 2.40 2.15 2kz0A16 GLN 8 HG3 -0.06 0.05 0.00 -0.04 2.39 2.34 2kz0A16 GLN 8 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2kz0A16 GLN 8 HE22 -0.03 0.04 0.00 -0.04 7.69 7.66 2kz0A16 SER 9 H -0.02 0.33 0.04 -0.55 8.46 8.26 2kz0A16 SER 9 HA -0.01 0.07 0.20 -0.75 4.49 4.00 2kz0A16 SER 9 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 2kz0A16 SER 9 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2kz0A16 GLN 10 H -0.01 0.08 -0.24 -0.55 8.47 7.75 2kz0A16 GLN 10 HA -0.01 0.12 0.31 -0.75 4.36 4.02 2kz0A16 GLN 10 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 2kz0A16 GLN 10 HB3 -0.01 0.09 0.02 -0.04 2.02 2.08 2kz0A16 GLN 10 HG2 -0.01 0.09 0.02 -0.04 2.40 2.45 2kz0A16 GLN 10 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 2kz0A16 GLN 10 HE21 -0.01 0.06 0.01 -0.04 6.97 6.99 2kz0A16 GLN 10 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2kz0A16 LEU 11 H -0.01 0.11 -0.14 -0.55 8.37 7.78 2kz0A16 LEU 11 HA 0.01 0.14 0.44 -0.75 4.35 4.18 2kz0A16 LEU 11 HB2 0.01 0.05 0.03 -0.04 1.64 1.68 2kz0A16 LEU 11 HB3 0.00 0.02 0.06 -0.04 1.64 1.69 2kz0A16 LEU 11 HG -0.01 0.03 0.13 -0.04 1.64 1.74 2kz0A16 LEU 11 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.72 2kz0A16 LEU 11 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2kz0A16 GLU 12 H -0.00 0.48 -0.17 -0.55 8.60 8.36 2kz0A16 GLU 12 HA 0.02 0.05 0.45 -0.75 4.29 4.06 2kz0A16 GLU 12 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.02 2kz0A16 GLU 12 HB3 -0.00 0.03 0.05 -0.04 1.99 2.02 2kz0A16 GLU 12 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2kz0A16 GLU 12 HG3 0.00 -0.02 -0.04 -0.04 2.34 2.24 2kz0A16 LEU 13 H 0.00 0.71 -0.03 -0.55 8.37 8.51 2kz0A16 LEU 13 HA 0.01 0.02 0.39 -0.75 4.35 4.01 2kz0A16 LEU 13 HB2 -0.00 -0.06 0.10 -0.04 1.64 1.64 2kz0A16 LEU 13 HB3 -0.00 0.15 0.18 -0.04 1.64 1.92 2kz0A16 LEU 13 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 2kz0A16 LEU 13 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2kz0A16 LEU 13 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.65 2kz0A16 LEU 14 H 0.00 0.40 -0.36 -0.55 8.37 7.87 2kz0A16 LEU 14 HA -0.01 0.02 0.40 -0.75 4.35 4.01 2kz0A16 LEU 14 HB2 -0.00 0.13 0.15 -0.04 1.64 1.88 2kz0A16 LEU 14 HB3 0.01 0.10 0.18 -0.04 1.64 1.89 2kz0A16 LEU 14 HG -0.00 -0.01 0.00 -0.04 1.64 1.59 2kz0A16 LEU 14 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.71 2kz0A16 LEU 14 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.85 2kz0A16 ILE 15 H 0.04 0.52 -0.14 -0.55 8.25 8.11 2kz0A16 ILE 15 HA 0.13 0.01 0.37 -0.75 4.18 3.94 2kz0A16 ILE 15 HB 0.07 0.10 0.12 -0.04 1.89 2.13 2kz0A16 ILE 15 HG12 0.05 0.38 0.14 -0.04 1.49 2.02 2kz0A16 ILE 15 HG13 0.06 -0.09 -0.04 -0.04 1.21 1.10 2kz0A16 ILE 15 HG23 0.16 -0.01 -0.15 -0.04 0.93 0.89 2kz0A16 ILE 15 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.86 2kz0A16 ARG 16 H 0.04 0.51 -0.17 -0.55 8.46 8.28 2kz0A16 ARG 16 HA 0.06 0.15 0.33 -0.75 4.34 4.12 2kz0A16 ARG 16 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 2kz0A16 ARG 16 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 2kz0A16 ARG 16 HG2 0.02 -0.08 -0.01 -0.04 1.67 1.56 2kz0A16 ARG 16 HG3 0.02 0.01 -0.09 -0.04 1.67 1.57 2kz0A16 ARG 16 HD2 0.04 0.11 0.14 -0.04 3.22 3.47 2kz0A16 ARG 16 HD3 0.03 -0.06 0.07 -0.04 3.22 3.23 2kz0A16 ASN 17 H -0.00 0.51 -0.27 -0.55 8.53 8.22 2kz0A16 ASN 17 HA -0.02 0.05 0.51 -0.75 4.76 4.54 2kz0A16 ASN 17 HB2 -0.03 0.14 0.14 -0.04 2.88 3.09 2kz0A16 ASN 17 HB3 -0.04 -0.06 -0.02 -0.04 2.79 2.62 2kz0A16 ASN 17 HD21 -0.01 0.55 0.11 -0.04 7.03 7.64 2kz0A16 ASN 17 HD22 -0.01 -0.11 -0.01 -0.04 7.74 7.56 2kz0A16 ALA 18 H -0.07 0.55 -0.11 -0.55 8.40 8.22 2kz0A16 ALA 18 HA -0.28 0.00 0.52 -0.75 4.34 3.84 2kz0A16 ALA 18 HB3 -0.34 -0.02 0.10 -0.04 1.41 1.11 2kz0A16 PHE 19 H 0.01 0.70 -0.16 -0.55 8.34 8.34 2kz0A16 PHE 19 HA -0.02 0.18 0.89 -0.75 4.62 4.92 2kz0A16 PHE 19 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 2kz0A16 PHE 19 HB3 -0.01 -0.17 -0.03 -0.04 3.06 2.80 2kz0A16 PHE 19 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 2kz0A16 PHE 19 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2kz0A16 PHE 19 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 2kz0A16 PRO 20 HA 0.04 0.27 0.55 -0.51 4.44 4.79 2kz0A16 PRO 20 HB2 0.03 -0.05 -0.00 -0.04 2.28 2.22 2kz0A16 PRO 20 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2kz0A16 PRO 20 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 2kz0A16 PRO 20 HG3 -0.00 0.15 0.03 -0.04 2.03 2.17 2kz0A16 PRO 20 HD2 0.07 -0.02 0.17 -0.04 3.68 3.86 2kz0A16 PRO 20 HD3 -0.01 0.36 -0.05 -0.04 3.65 3.91 2kz0A16 GLU 21 H 0.11 0.08 -0.41 -0.55 8.60 7.83 2kz0A16 GLU 21 HA 0.04 0.21 0.71 -0.75 4.29 4.49 2kz0A16 GLU 21 HB2 0.04 -0.06 0.05 -0.04 2.09 2.07 2kz0A16 GLU 21 HB3 0.02 -0.08 0.19 -0.04 1.99 2.08 2kz0A16 GLU 21 HG2 0.05 0.01 -0.03 -0.04 2.34 2.33 2kz0A16 GLU 21 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2kz0A16 ALA 22 H 0.10 0.38 -0.54 -0.55 8.40 7.79 2kz0A16 ALA 22 HA 0.06 0.22 0.80 -0.75 4.34 4.68 2kz0A16 ALA 22 HB3 0.14 0.00 -0.08 -0.04 1.41 1.43 2kz0A16 GLU 23 H 0.05 0.73 0.31 -0.55 8.60 9.15 2kz0A16 GLU 23 HA 0.03 0.15 0.92 -0.75 4.29 4.64 2kz0A16 GLU 23 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 2kz0A16 GLU 23 HB3 0.02 -0.07 0.25 -0.04 1.99 2.15 2kz0A16 GLU 23 HG2 0.02 -0.01 -0.31 -0.04 2.34 2.00 2kz0A16 GLU 23 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 2kz0A16 ILE 24 H 0.03 0.21 0.08 -0.55 8.25 8.02 2kz0A16 ILE 24 HA 0.03 0.22 0.78 -0.75 4.18 4.46 2kz0A16 ILE 24 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 2kz0A16 ILE 24 HG12 0.04 0.01 -0.00 -0.04 1.49 1.50 2kz0A16 ILE 24 HG13 0.05 0.01 -0.21 -0.04 1.21 1.02 2kz0A16 ILE 24 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 2kz0A16 ILE 24 HD13 0.05 0.00 -0.15 -0.04 0.88 0.74 2kz0A16 THR 25 H 0.01 0.72 0.24 -0.55 8.28 8.71 2kz0A16 THR 25 HA 0.01 0.16 0.99 -0.75 4.39 4.80 2kz0A16 THR 25 HB 0.00 -0.02 0.17 -0.04 4.32 4.44 2kz0A16 THR 25 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 2kz0A16 VAL 26 H 0.01 0.18 0.04 -0.55 8.24 7.92 2kz0A16 VAL 26 HA 0.04 0.23 0.81 -0.75 4.13 4.45 2kz0A16 VAL 26 HB 0.03 0.01 -0.12 -0.04 2.12 2.01 2kz0A16 VAL 26 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 2kz0A16 VAL 26 HG23 0.01 0.00 -0.02 -0.04 0.95 0.89 2kz0A16 THR 27 H 0.06 0.82 0.33 -0.55 8.28 8.95 2kz0A16 THR 27 HA 0.05 0.17 0.96 -0.75 4.39 4.81 2kz0A16 THR 27 HB 0.03 -0.06 0.11 -0.04 4.32 4.36 2kz0A16 THR 27 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 2kz0A16 SER 28 H 0.07 0.21 0.12 -0.55 8.46 8.31 2kz0A16 SER 28 HA 0.05 0.09 0.76 -0.75 4.49 4.64 2kz0A16 SER 28 HB2 0.13 -0.01 0.07 -0.04 3.95 4.11 2kz0A16 SER 28 HB3 0.04 0.01 0.12 -0.04 3.93 4.06 2kz0A16 LEU 29 H -0.08 0.28 0.26 -0.55 8.37 8.28 2kz0A16 LEU 29 HA -0.01 0.07 0.44 -0.75 4.35 4.09 2kz0A16 LEU 29 HB2 -0.07 -0.07 0.30 -0.04 1.64 1.76 2kz0A16 LEU 29 HB3 -0.03 0.00 0.07 -0.04 1.64 1.65 2kz0A16 LEU 29 HG -0.00 0.05 0.01 -0.04 1.64 1.66 2kz0A16 LEU 29 HD13 -0.00 0.11 -0.05 -0.04 0.93 0.95 2kz0A16 LEU 29 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2kz0A16 VAL 30 H -0.01 0.19 0.28 -0.55 8.24 8.15 2kz0A16 VAL 30 HA -0.01 0.04 0.37 -0.75 4.13 3.77 2kz0A16 VAL 30 HB -0.00 0.07 0.15 -0.04 2.12 2.30 2kz0A16 VAL 30 HG13 -0.01 -0.00 0.08 -0.04 0.97 1.00 2kz0A16 VAL 30 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2kz0A16 GLY 31 H -0.02 0.18 0.06 -0.55 8.43 8.11 2kz0A16 GLY 31 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 2kz0A16 GLY 31 HA3 -0.02 0.19 0.92 -0.51 4.01 4.60 2kz0A16 ASP 32 H -0.03 0.14 -0.15 -0.55 8.40 7.81 2kz0A16 ASP 32 HA -0.04 0.25 0.90 -0.75 4.63 4.99 2kz0A16 ASP 32 HB2 -0.04 -0.10 0.10 -0.04 2.71 2.63 2kz0A16 ASP 32 HB3 -0.05 0.04 -0.03 -0.04 2.70 2.61 2kz0A16 ASN 33 H -0.06 0.15 0.11 -0.55 8.53 8.18 2kz0A16 ASN 33 HA -0.16 -0.02 0.45 -0.75 4.76 4.28 2kz0A16 ASN 33 HB2 -0.09 -0.01 -0.13 -0.04 2.88 2.61 2kz0A16 ASN 33 HB3 -0.13 0.19 0.30 -0.04 2.79 3.11 2kz0A16 ASN 33 HD21 -0.09 0.05 0.03 -0.04 7.03 6.97 2kz0A16 ASN 33 HD22 -0.19 -0.05 -0.01 -0.04 7.74 7.45 2kz0A16 ASN 34 H -0.10 0.01 -0.04 -0.55 8.53 7.85 2kz0A16 ASN 34 HA -0.21 0.15 0.37 -0.75 4.76 4.32 2kz0A16 ASN 34 HB2 -0.24 0.03 0.04 -0.04 2.88 2.67 2kz0A16 ASN 34 HB3 -0.09 0.01 0.04 -0.04 2.79 2.70 2kz0A16 ASN 34 HD21 0.01 0.03 0.00 -0.04 7.03 7.02 2kz0A16 ASN 34 HD22 0.06 0.02 -0.01 -0.04 7.74 7.77 2kz0A16 HIS 35 H -0.12 0.04 -0.19 -0.55 8.41 7.59 2kz0A16 HIS 35 HA -0.10 0.19 0.59 -0.75 4.63 4.56 2kz0A16 HIS 35 HB2 -0.04 -0.03 -0.12 -0.04 3.26 3.03 2kz0A16 HIS 35 HB3 0.00 -0.01 0.05 -0.04 3.20 3.20 2kz0A16 HIS 35 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 2kz0A16 HIS 35 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.63 2kz0A16 TYR 36 H 0.24 0.19 0.12 -0.55 8.29 8.28 2kz0A16 TYR 36 HA 0.04 0.16 1.04 -0.75 4.56 5.04 2kz0A16 TYR 36 HB2 0.03 -0.03 0.08 -0.04 3.06 3.10 2kz0A16 TYR 36 HB3 0.02 0.02 -0.08 -0.04 2.98 2.89 2kz0A16 TYR 36 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.02 2kz0A16 TYR 36 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 2kz0A16 SER 37 H 0.09 0.65 0.29 -0.55 8.46 8.95 2kz0A16 SER 37 HA 0.03 0.32 0.72 -0.75 4.49 4.81 2kz0A16 SER 37 HB2 0.02 -0.04 0.02 -0.04 3.95 3.91 2kz0A16 SER 37 HB3 0.03 -0.03 0.17 -0.04 3.93 4.05 2kz0A16 ILE 38 H 0.02 0.79 0.38 -0.55 8.25 8.89 2kz0A16 ILE 38 HA 0.02 0.16 0.93 -0.75 4.18 4.54 2kz0A16 ILE 38 HB 0.03 -0.02 -0.04 -0.04 1.89 1.82 2kz0A16 ILE 38 HG12 0.00 -0.02 -0.37 -0.04 1.49 1.06 2kz0A16 ILE 38 HG13 0.02 -0.01 -0.19 -0.04 1.21 0.99 2kz0A16 ILE 38 HG23 0.00 0.02 0.09 -0.04 0.93 0.99 2kz0A16 ILE 38 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 2kz0A16 LYS 39 H 0.00 0.76 0.23 -0.55 8.42 8.86 2kz0A16 LYS 39 HA -0.05 0.17 0.85 -0.75 4.32 4.54 2kz0A16 LYS 39 HB2 -0.01 -0.03 0.27 -0.04 1.87 2.07 2kz0A16 LYS 39 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.73 2kz0A16 LYS 39 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.30 2kz0A16 LYS 39 HG3 -0.00 0.05 -0.07 -0.04 1.46 1.40 2kz0A16 LYS 39 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2kz0A16 LYS 39 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 2kz0A16 LYS 39 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2kz0A16 LYS 39 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2kz0A16 VAL 40 H -0.09 0.75 0.33 -0.55 8.24 8.68 2kz0A16 VAL 40 HA 0.01 0.25 0.92 -0.75 4.13 4.55 2kz0A16 VAL 40 HB -0.15 -0.05 0.19 -0.04 2.12 2.07 2kz0A16 VAL 40 HG13 0.13 -0.01 -0.19 -0.04 0.97 0.85 2kz0A16 VAL 40 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 2kz0A16 ILE 41 H 0.02 0.72 0.26 -0.55 8.25 8.70 2kz0A16 ILE 41 HA 0.02 0.23 0.95 -0.75 4.18 4.62 2kz0A16 ILE 41 HB 0.02 -0.03 0.27 -0.04 1.89 2.11 2kz0A16 ILE 41 HG12 -0.00 0.06 -0.14 -0.04 1.49 1.36 2kz0A16 ILE 41 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.12 2kz0A16 ILE 41 HG23 0.02 -0.00 -0.05 -0.04 0.93 0.86 2kz0A16 ILE 41 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 2kz0A16 SER 42 H 0.19 0.36 0.21 -0.55 8.46 8.68 2kz0A16 SER 42 HA 0.04 0.48 0.93 -0.75 4.49 5.18 2kz0A16 SER 42 HB2 0.07 -0.04 -0.01 -0.04 3.95 3.94 2kz0A16 SER 42 HB3 -0.15 -0.05 -0.06 -0.04 3.93 3.62 2kz0A16 SER 43 H -0.00 0.37 0.17 -0.55 8.46 8.45 2kz0A16 SER 43 HA 0.02 0.06 0.36 -0.75 4.49 4.17 2kz0A16 SER 43 HB2 0.00 0.06 0.14 -0.04 3.95 4.12 2kz0A16 SER 43 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 2kz0A16 GLN 44 H -0.14 0.05 -0.46 -0.55 8.47 7.38 2kz0A16 GLN 44 HA -0.13 0.13 0.37 -0.75 4.36 3.98 2kz0A16 GLN 44 HB2 -0.67 0.01 -0.08 -0.04 2.15 1.36 2kz0A16 GLN 44 HB3 -0.32 0.05 0.02 -0.04 2.02 1.73 2kz0A16 GLN 44 HG2 -0.12 0.07 -0.01 -0.04 2.40 2.30 2kz0A16 GLN 44 HG3 -0.10 0.01 -0.01 -0.04 2.39 2.25 2kz0A16 GLN 44 HE21 -0.37 0.08 -0.06 -0.04 6.97 6.58 2kz0A16 GLN 44 HE22 -0.11 -0.01 -0.15 -0.04 7.69 7.38 2kz0A16 PHE 45 H -0.06 0.44 -0.42 -0.55 8.34 7.75 2kz0A16 PHE 45 HA -0.05 0.12 0.47 -0.75 4.62 4.40 2kz0A16 PHE 45 HB2 -0.06 0.17 -0.02 -0.04 3.15 3.19 2kz0A16 PHE 45 HB3 -0.05 -0.06 0.00 -0.04 3.06 2.91 2kz0A16 PHE 45 HD2 -0.09 0.02 -0.00 -0.04 7.28 7.16 2kz0A16 PHE 45 HE2 -0.17 -0.00 -0.08 -0.04 7.38 7.09 2kz0A16 PHE 45 HZ -0.21 0.02 -0.09 -0.04 7.32 7.00 2kz0A16 GLN 46 H 0.03 0.36 -0.53 -0.55 8.47 7.78 2kz0A16 GLN 46 HA 0.05 -0.09 0.35 -0.75 4.36 3.91 2kz0A16 GLN 46 HB2 0.02 -0.07 0.14 -0.04 2.15 2.20 2kz0A16 GLN 46 HB3 0.01 0.14 0.17 -0.04 2.02 2.30 2kz0A16 GLN 46 HG2 0.01 0.03 -0.22 -0.04 2.40 2.18 2kz0A16 GLN 46 HG3 0.02 -0.08 -0.00 -0.04 2.39 2.28 2kz0A16 GLN 46 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 2kz0A16 GLN 46 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 2kz0A16 GLY 47 H 0.03 0.13 0.25 -0.55 8.43 8.30 2kz0A16 GLY 47 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 2kz0A16 GLY 47 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 2kz0A16 LYS 48 H 0.05 0.33 -0.35 -0.55 8.42 7.91 2kz0A16 LYS 48 HA 0.03 0.10 0.79 -0.75 4.32 4.48 2kz0A16 LYS 48 HB2 0.11 0.04 0.03 -0.04 1.87 2.01 2kz0A16 LYS 48 HB3 0.06 -0.12 0.02 -0.04 1.79 1.72 2kz0A16 LYS 48 HG2 0.02 0.06 -0.38 -0.04 1.46 1.12 2kz0A16 LYS 48 HG3 -0.01 0.03 0.00 -0.04 1.46 1.45 2kz0A16 LYS 48 HD2 0.01 0.04 -0.22 -0.04 1.69 1.49 2kz0A16 LYS 48 HD3 -0.01 0.06 -0.06 -0.04 1.68 1.62 2kz0A16 LYS 48 HE2 0.02 -0.14 0.07 -0.04 2.99 2.90 2kz0A16 LYS 48 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2kz0A16 SER 49 H 0.04 0.12 0.17 -0.55 8.46 8.24 2kz0A16 SER 49 HA 0.03 0.16 0.41 -0.75 4.49 4.35 2kz0A16 SER 49 HB2 0.04 -0.20 0.07 -0.04 3.95 3.82 2kz0A16 SER 49 HB3 0.03 0.03 0.19 -0.04 3.93 4.13 2kz0A16 LYS 50 H 0.05 0.20 0.20 -0.55 8.42 8.32 2kz0A16 LYS 50 HA 0.08 0.18 0.45 -0.75 4.32 4.27 2kz0A16 LYS 50 HB2 0.06 0.07 0.16 -0.04 1.87 2.12 2kz0A16 LYS 50 HB3 0.09 -0.01 0.11 -0.04 1.79 1.93 2kz0A16 LYS 50 HG2 0.15 0.05 0.02 -0.04 1.46 1.64 2kz0A16 LYS 50 HG3 0.37 -0.02 -0.05 -0.04 1.46 1.72 2kz0A16 LYS 50 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 2kz0A16 LYS 50 HD3 0.04 -0.03 0.13 -0.04 1.68 1.78 2kz0A16 LYS 50 HE2 -0.01 0.05 0.04 -0.04 2.99 3.04 2kz0A16 LYS 50 HE3 0.03 -0.02 0.05 -0.04 2.99 3.01 2kz0A16 LEU 51 H 0.06 0.07 -0.13 -0.55 8.37 7.83 2kz0A16 LEU 51 HA 0.04 0.13 0.46 -0.75 4.35 4.23 2kz0A16 LEU 51 HB2 0.03 -0.03 0.05 -0.04 1.64 1.64 2kz0A16 LEU 51 HB3 0.00 0.08 0.02 -0.04 1.64 1.70 2kz0A16 LEU 51 HG -0.01 -0.08 0.07 -0.04 1.64 1.58 2kz0A16 LEU 51 HD13 -0.02 0.02 0.02 -0.04 0.93 0.92 2kz0A16 LEU 51 HD23 -0.14 0.02 0.00 -0.04 0.89 0.74 2kz0A16 GLU 52 H 0.08 0.05 -0.38 -0.55 8.60 7.80 2kz0A16 GLU 52 HA 0.08 0.07 0.39 -0.75 4.29 4.07 2kz0A16 GLU 52 HB2 0.08 0.26 -0.00 -0.04 2.09 2.40 2kz0A16 GLU 52 HB3 0.06 0.05 0.00 -0.04 1.99 2.07 2kz0A16 GLU 52 HG2 0.05 -0.16 0.07 -0.04 2.34 2.26 2kz0A16 GLU 52 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 2kz0A16 GLN 53 H 0.11 0.36 -0.27 -0.55 8.47 8.13 2kz0A16 GLN 53 HA 0.13 0.01 0.38 -0.75 4.36 4.12 2kz0A16 GLN 53 HB2 0.02 0.17 0.18 -0.04 2.15 2.47 2kz0A16 GLN 53 HB3 -0.08 -0.02 0.04 -0.04 2.02 1.92 2kz0A16 GLN 53 HG2 0.07 0.19 0.01 -0.04 2.40 2.63 2kz0A16 GLN 53 HG3 -0.02 0.00 0.04 -0.04 2.39 2.37 2kz0A16 GLN 53 HE21 0.11 0.15 -0.03 -0.04 6.97 7.15 2kz0A16 GLN 53 HE22 0.25 -0.08 -0.04 -0.04 7.69 7.78 2kz0A16 HIS 54 H 0.22 0.47 -0.22 -0.55 8.41 8.34 2kz0A16 HIS 54 HA 0.02 0.02 0.42 -0.75 4.63 4.32 2kz0A16 HIS 54 HB2 0.02 0.13 0.24 -0.04 3.26 3.61 2kz0A16 HIS 54 HB3 0.00 -0.00 0.01 -0.04 3.20 3.17 2kz0A16 HIS 54 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2kz0A16 HIS 54 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.63 2kz0A16 ARG 55 H 0.16 0.54 -0.11 -0.55 8.46 8.51 2kz0A16 ARG 55 HA 0.18 0.02 0.39 -0.75 4.34 4.18 2kz0A16 ARG 55 HB2 0.10 0.11 0.20 -0.04 1.90 2.27 2kz0A16 ARG 55 HB3 0.10 -0.02 -0.02 -0.04 1.80 1.82 2kz0A16 ARG 55 HG2 0.10 -0.01 0.03 -0.04 1.67 1.74 2kz0A16 ARG 55 HG3 0.09 0.07 0.04 -0.04 1.67 1.83 2kz0A16 ARG 55 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.17 2kz0A16 ARG 55 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 2kz0A16 MET 56 H 0.13 0.66 -0.09 -0.55 8.47 8.63 2kz0A16 MET 56 HA 0.13 0.01 0.29 -0.75 4.52 4.20 2kz0A16 MET 56 HB2 0.27 0.05 0.16 -0.04 2.15 2.58 2kz0A16 MET 56 HB3 0.28 -0.05 -0.02 -0.04 2.03 2.20 2kz0A16 MET 56 HG2 0.11 0.26 0.05 -0.04 2.63 3.00 2kz0A16 MET 56 HG3 0.12 -0.05 -0.09 -0.04 2.56 2.49 2kz0A16 MET 56 HE3 -0.21 -0.01 -0.06 -0.04 2.10 1.78 2kz0A16 ILE 57 H 0.09 0.74 -0.03 -0.55 8.25 8.49 2kz0A16 ILE 57 HA 0.05 -0.04 0.37 -0.75 4.18 3.81 2kz0A16 ILE 57 HB -0.04 0.11 0.14 -0.04 1.89 2.06 2kz0A16 ILE 57 HG12 -0.09 -0.10 0.00 -0.04 1.49 1.26 2kz0A16 ILE 57 HG13 -0.04 0.21 0.13 -0.04 1.21 1.47 2kz0A16 ILE 57 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2kz0A16 ILE 57 HD13 -0.19 -0.02 -0.05 -0.04 0.88 0.58 2kz0A16 TYR 58 H 0.18 0.59 -0.17 -0.55 8.29 8.34 2kz0A16 TYR 58 HA 0.01 0.03 0.25 -0.75 4.56 4.10 2kz0A16 TYR 58 HB2 0.05 0.05 0.15 -0.04 3.06 3.27 2kz0A16 TYR 58 HB3 0.05 0.04 0.10 -0.04 2.98 3.14 2kz0A16 TYR 58 HD2 0.04 0.03 0.00 -0.04 7.15 7.18 2kz0A16 TYR 58 HE2 0.04 -0.08 -0.03 -0.04 6.85 6.73 2kz0A16 LYS 59 H 0.11 0.47 -0.31 -0.55 8.42 8.14 2kz0A16 LYS 59 HA -0.11 0.06 0.63 -0.75 4.32 4.15 2kz0A16 LYS 59 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 2kz0A16 LYS 59 HB3 0.08 0.05 0.12 -0.04 1.79 2.00 2kz0A16 LYS 59 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.37 2kz0A16 LYS 59 HG3 0.02 0.02 -0.18 -0.04 1.46 1.27 2kz0A16 LYS 59 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2kz0A16 LYS 59 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 2kz0A16 LYS 59 HE2 -0.05 0.01 0.11 -0.04 2.99 3.03 2kz0A16 LYS 59 HE3 -0.11 0.06 0.14 -0.04 2.99 3.04 2kz0A16 VAL 60 H 0.09 0.67 0.07 -0.55 8.24 8.51 2kz0A16 VAL 60 HA 0.07 0.07 0.47 -0.75 4.13 3.99 2kz0A16 VAL 60 HB 0.13 -0.01 0.13 -0.04 2.12 2.33 2kz0A16 VAL 60 HG13 0.16 -0.02 -0.11 -0.04 0.97 0.96 2kz0A16 VAL 60 HG23 0.28 0.03 0.03 -0.04 0.95 1.26 2kz0A16 LEU 61 H 0.05 0.58 0.01 -0.55 8.37 8.46 2kz0A16 LEU 61 HA 0.02 0.09 0.46 -0.75 4.35 4.17 2kz0A16 LEU 61 HB2 0.02 0.25 0.13 -0.04 1.64 2.00 2kz0A16 LEU 61 HB3 0.02 -0.11 0.17 -0.04 1.64 1.67 2kz0A16 LEU 61 HG -0.00 -0.11 -0.00 -0.04 1.64 1.49 2kz0A16 LEU 61 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2kz0A16 LEU 61 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 2kz0A16 ASP 62 H -0.02 0.24 -1.32 -0.55 8.40 6.76 2kz0A16 ASP 62 HA -0.09 -0.01 0.45 -0.75 4.63 4.23 2kz0A16 ASP 62 HB2 -0.20 0.32 0.23 -0.04 2.71 3.01 2kz0A16 ASP 62 HB3 -0.08 0.17 0.16 -0.04 2.70 2.91 2kz0A16 GLY 63 H -0.01 0.12 0.24 -0.55 8.43 8.24 2kz0A16 GLY 63 HA2 -0.01 0.14 0.39 -0.51 4.01 4.02 2kz0A16 GLY 63 HA3 0.00 0.06 0.41 -0.51 4.01 3.97 2kz0A16 LEU 64 H -0.01 0.21 0.01 -0.55 8.37 8.04 2kz0A16 LEU 64 HA 0.03 0.04 0.27 -0.75 4.35 3.94 2kz0A16 LEU 64 HB2 0.02 0.14 -0.20 -0.04 1.64 1.55 2kz0A16 LEU 64 HB3 0.03 -0.01 0.25 -0.04 1.64 1.88 2kz0A16 LEU 64 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2kz0A16 LEU 64 HD13 0.02 0.00 0.01 -0.04 0.93 0.91 2kz0A16 LEU 64 HD23 0.04 -0.01 0.06 -0.04 0.89 0.94 2kz0A16 ASN 65 H 0.04 -0.11 -0.36 -0.55 8.53 7.55 2kz0A16 ASN 65 HA 0.08 0.13 0.76 -0.75 4.76 4.97 2kz0A16 ASN 65 HB2 0.05 0.20 0.15 -0.04 2.88 3.24 2kz0A16 ASN 65 HB3 0.06 -0.10 -0.10 -0.04 2.79 2.61 2kz0A16 ASN 65 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 2kz0A16 ASN 65 HD22 0.03 -0.10 -0.01 -0.04 7.74 7.62 2kz0A16 ILE 66 H 0.12 0.28 0.05 -0.55 8.25 8.16 2kz0A16 ILE 66 HA 0.44 0.09 0.37 -0.75 4.18 4.33 2kz0A16 ILE 66 HB 0.09 -0.01 0.06 -0.04 1.89 1.98 2kz0A16 ILE 66 HG12 0.15 0.00 -0.03 -0.04 1.49 1.58 2kz0A16 ILE 66 HG13 0.11 0.07 0.03 -0.04 1.21 1.38 2kz0A16 ILE 66 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.85 2kz0A16 ILE 66 HD13 0.05 0.00 0.01 -0.04 0.88 0.91 2kz0A16 HIS 67 H 0.14 0.06 -0.30 -0.55 8.41 7.76 2kz0A16 HIS 67 HA 0.02 0.16 0.62 -0.75 4.63 4.67 2kz0A16 HIS 67 HB2 -0.02 0.06 -0.22 -0.04 3.26 3.04 2kz0A16 HIS 67 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.14 2kz0A16 HIS 67 HD2 -0.04 -0.08 -0.29 -0.04 6.97 6.51 2kz0A16 HIS 67 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.59 2kz0A16 ALA 68 H -0.13 0.22 -0.04 -0.55 8.40 7.91 2kz0A16 ALA 68 HA -0.03 0.07 0.64 -0.75 4.34 4.26 2kz0A16 ALA 68 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 2kz0A16 ILE 69 H -0.09 0.14 0.20 -0.55 8.25 7.96 2kz0A16 ILE 69 HA -0.08 0.27 0.86 -0.75 4.18 4.47 2kz0A16 ILE 69 HB -0.06 0.01 0.13 -0.04 1.89 1.92 2kz0A16 ILE 69 HG12 -0.16 -0.02 0.08 -0.04 1.49 1.34 2kz0A16 ILE 69 HG13 -0.36 -0.00 -0.21 -0.04 1.21 0.59 2kz0A16 ILE 69 HG23 0.11 0.05 -0.13 -0.04 0.93 0.92 2kz0A16 ILE 69 HD13 -0.18 0.01 -0.02 -0.04 0.88 0.64 2kz0A16 GLN 70 H -0.09 0.02 0.02 -0.55 8.47 7.87 2kz0A16 GLN 70 HA -0.06 0.21 0.69 -0.75 4.36 4.44 2kz0A16 GLN 70 HB2 0.04 0.26 0.14 -0.04 2.15 2.55 2kz0A16 GLN 70 HB3 -0.08 -0.06 0.04 -0.04 2.02 1.88 2kz0A16 GLN 70 HG2 0.01 -0.00 -0.23 -0.04 2.40 2.13 2kz0A16 GLN 70 HG3 0.06 0.03 0.06 -0.04 2.39 2.50 2kz0A16 GLN 70 HE21 0.03 0.02 0.00 -0.04 6.97 6.99 2kz0A16 GLN 70 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2kz0A16 ILE 71 H -0.08 0.08 -0.34 -0.55 8.25 7.36 2kz0A16 ILE 71 HA -0.05 0.20 0.85 -0.75 4.18 4.44 2kz0A16 ILE 71 HB -0.05 -0.03 -0.03 -0.04 1.89 1.74 2kz0A16 ILE 71 HG12 -0.14 -0.05 -0.34 -0.04 1.49 0.92 2kz0A16 ILE 71 HG13 -0.07 0.09 -0.01 -0.04 1.21 1.18 2kz0A16 ILE 71 HG23 -0.12 -0.03 -0.08 -0.04 0.93 0.66 2kz0A16 ILE 71 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 2kz0A16 GLN 72 H -0.08 0.72 0.25 -0.55 8.47 8.82 2kz0A16 GLN 72 HA -0.12 0.15 0.76 -0.75 4.36 4.40 2kz0A16 GLN 72 HB2 -0.06 0.03 -0.14 -0.04 2.15 1.94 2kz0A16 GLN 72 HB3 -0.07 -0.05 0.09 -0.04 2.02 1.95 2kz0A16 GLN 72 HG2 -0.10 0.00 -0.35 -0.04 2.40 1.91 2kz0A16 GLN 72 HG3 -0.08 0.03 -0.05 -0.04 2.39 2.25 2kz0A16 GLN 72 HE21 -0.05 0.02 -0.11 -0.04 6.97 6.80 2kz0A16 GLN 72 HE22 -0.03 -0.01 -0.10 -0.04 7.69 7.51 2kz0A16 THR 73 H -0.24 0.22 0.06 -0.55 8.28 7.77 2kz0A16 THR 73 HA -0.48 0.32 1.11 -0.75 4.39 4.59 2kz0A16 THR 73 HB -1.92 0.01 0.03 -0.04 4.32 2.40 2kz0A16 THR 73 HG23 -0.41 -0.01 -0.09 -0.04 1.22 0.68 2kz0A16 GLY 74 H -0.36 0.45 0.30 -0.55 8.43 8.28 2kz0A16 GLY 74 HA2 -0.09 0.06 0.28 -0.51 4.01 3.76 2kz0A16 GLY 74 HA3 -0.11 0.13 0.57 -0.51 4.01 4.09 2kz0A16 CYS 75 H -0.00 0.24 0.17 -0.55 8.50 8.36 2kz0A16 CYS 75 HA 0.01 0.19 0.73 -0.75 4.58 4.76 2kz0A16 CYS 75 HB2 0.03 -0.05 -0.03 -0.04 2.97 2.89 2kz0A16 CYS 75 HB3 0.02 -0.02 0.05 -0.04 2.97 2.99 2kz0A16 LYS 76 H 0.01 0.21 0.02 -0.55 8.42 8.10 2kz0A16 LYS 76 HA -0.00 0.26 0.68 -0.75 4.32 4.51 2kz0A16 LYS 76 HB2 -0.00 0.01 0.01 -0.04 1.87 1.84 2kz0A16 LYS 76 HB3 -0.00 0.04 0.04 -0.04 1.79 1.82 2kz0A16 LYS 76 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 2kz0A16 LYS 76 HG3 -0.01 -0.05 -0.49 -0.04 1.46 0.86 2kz0A16 LYS 76 HD2 -0.01 0.02 -0.12 -0.04 1.69 1.54 2kz0A16 LYS 76 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.54 2kz0A16 LYS 76 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2kz0A16 LYS 76 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91