============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 -3.297 9.714 -8.321 -99.200 -91.000 PHE 18 1.000 -15.561 2.361 -1.665 -99.200 -91.000 HIS 43 0.900 -9.750 0.673 -11.818 -99.200 -91.000 TYR 62 0.840 -1.546 -5.713 3.807 -99.200 -91.000 HIS 66 0.900 -4.777 -12.220 16.301 -99.200 -91.000 HIS 67 0.900 5.058 -15.399 13.944 -99.200 -91.000 HIS 68 0.900 3.164 -9.412 14.951 -99.200 -91.000 HIS 69 0.900 3.614 -15.273 21.513 -99.200 -91.000 HIS 70 0.900 2.841 -5.204 22.467 -99.200 -91.000 HIS 71 0.900 -3.536 -7.865 23.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA12 MET 20 HA 0.05 0.01 0.19 -0.75 4.52 4.02 2kyiA12 MET 20 HB2 0.02 -0.19 0.12 -0.04 2.15 2.06 2kyiA12 MET 20 HB3 0.03 0.05 -0.05 -0.04 2.03 2.02 2kyiA12 MET 20 HG2 0.02 -0.02 0.04 -0.04 2.63 2.63 2kyiA12 MET 20 HG3 0.02 -0.00 0.02 -0.04 2.56 2.56 2kyiA12 MET 20 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08 2kyiA12 ASP 21 H 0.02 0.08 0.05 -0.55 8.40 8.01 2kyiA12 ASP 21 HA 0.01 -0.04 0.40 -0.75 4.63 4.24 2kyiA12 ASP 21 HB2 0.02 0.12 0.29 -0.04 2.71 3.09 2kyiA12 ASP 21 HB3 0.01 -0.06 0.10 -0.04 2.70 2.70 2kyiA12 ASN 22 H 0.01 0.44 0.44 -0.55 8.53 8.88 2kyiA12 ASN 22 HA -0.00 0.12 0.63 -0.75 4.76 4.76 2kyiA12 ASN 22 HB2 -0.01 -0.04 -0.05 -0.04 2.88 2.74 2kyiA12 ASN 22 HB3 -0.02 -0.13 0.13 -0.04 2.79 2.72 2kyiA12 ASN 22 HD21 -0.01 -0.07 0.09 -0.04 7.03 6.99 2kyiA12 ASN 22 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 2kyiA12 ARG 23 H -0.03 0.05 0.10 -0.55 8.46 8.02 2kyiA12 ARG 23 HA -0.09 0.09 0.37 -0.75 4.34 3.95 2kyiA12 ARG 23 HB2 -0.10 0.30 0.25 -0.04 1.90 2.31 2kyiA12 ARG 23 HB3 -0.23 -0.09 0.05 -0.04 1.80 1.50 2kyiA12 ARG 23 HG2 -0.08 -0.06 -0.17 -0.04 1.67 1.32 2kyiA12 ARG 23 HG3 -0.05 -0.10 -0.41 -0.04 1.67 1.08 2kyiA12 ARG 23 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 2kyiA12 ARG 23 HD3 -0.04 0.08 -0.06 -0.04 3.22 3.16 2kyiA12 GLN 24 H -0.16 0.66 0.42 -0.55 8.47 8.85 2kyiA12 GLN 24 HA -0.00 0.22 0.97 -0.75 4.36 4.79 2kyiA12 GLN 24 HB2 -0.05 -0.05 0.08 -0.04 2.15 2.10 2kyiA12 GLN 24 HB3 0.00 0.03 -0.08 -0.04 2.02 1.94 2kyiA12 GLN 24 HG2 -0.02 -0.07 -0.30 -0.04 2.40 1.97 2kyiA12 GLN 24 HG3 -0.01 -0.00 -0.07 -0.04 2.39 2.27 2kyiA12 GLN 24 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.87 2kyiA12 GLN 24 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2kyiA12 PHE 25 H 0.23 0.21 0.14 -0.55 8.34 8.37 2kyiA12 PHE 25 HA 0.01 0.20 1.03 -0.75 4.62 5.10 2kyiA12 PHE 25 HB2 0.01 -0.02 0.17 -0.04 3.15 3.27 2kyiA12 PHE 25 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 2kyiA12 PHE 25 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 2kyiA12 PHE 25 HE2 0.01 0.05 -0.05 -0.04 7.38 7.35 2kyiA12 PHE 25 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 2kyiA12 LEU 26 H 0.05 0.86 0.31 -0.55 8.37 9.05 2kyiA12 LEU 26 HA 0.06 0.14 0.97 -0.75 4.35 4.77 2kyiA12 LEU 26 HB2 0.02 -0.03 -0.15 -0.04 1.64 1.44 2kyiA12 LEU 26 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 2kyiA12 LEU 26 HG 0.02 -0.01 -0.31 -0.04 1.64 1.31 2kyiA12 LEU 26 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 2kyiA12 LEU 26 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.71 2kyiA12 SER 27 H 0.04 0.22 0.20 -0.55 8.46 8.38 2kyiA12 SER 27 HA -0.00 0.33 1.11 -0.75 4.49 5.18 2kyiA12 SER 27 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 2kyiA12 SER 27 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 2kyiA12 LEU 28 H -0.01 0.68 0.39 -0.55 8.37 8.88 2kyiA12 LEU 28 HA 0.03 0.18 0.90 -0.75 4.35 4.70 2kyiA12 LEU 28 HB2 0.04 0.02 -0.22 -0.04 1.64 1.44 2kyiA12 LEU 28 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.53 2kyiA12 LEU 28 HG 0.06 0.07 -0.04 -0.04 1.64 1.69 2kyiA12 LEU 28 HD13 0.09 0.01 0.05 -0.04 0.93 1.04 2kyiA12 LEU 28 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 2kyiA12 THR 29 H 0.03 0.22 0.21 -0.55 8.28 8.19 2kyiA12 THR 29 HA 0.01 0.24 1.19 -0.75 4.39 5.07 2kyiA12 THR 29 HB 0.01 0.00 0.07 -0.04 4.32 4.36 2kyiA12 THR 29 HG23 0.01 0.01 0.06 -0.04 1.22 1.27 2kyiA12 GLY 30 H 0.01 0.74 0.40 -0.55 8.43 9.04 2kyiA12 GLY 30 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 2kyiA12 GLY 30 HA3 0.02 0.10 0.79 -0.51 4.01 4.41 2kyiA12 VAL 31 H 0.02 0.19 -0.16 -0.55 8.24 7.74 2kyiA12 VAL 31 HA 0.03 -0.01 0.29 -0.75 4.13 3.69 2kyiA12 VAL 31 HB 0.01 0.03 -0.31 -0.04 2.12 1.81 2kyiA12 VAL 31 HG13 0.02 -0.01 -0.37 -0.04 0.97 0.57 2kyiA12 VAL 31 HG23 0.02 -0.01 -0.36 -0.04 0.95 0.56 2kyiA12 SER 32 H 0.02 0.63 0.51 -0.55 8.46 9.08 2kyiA12 SER 32 HA 0.01 0.12 0.72 -0.75 4.49 4.59 2kyiA12 SER 32 HB2 0.01 -0.01 0.07 -0.04 3.95 3.99 2kyiA12 SER 32 HB3 0.02 0.09 0.14 -0.04 3.93 4.14 2kyiA12 LYS 33 H 0.02 0.40 0.27 -0.55 8.42 8.55 2kyiA12 LYS 33 HA 0.01 0.09 0.33 -0.75 4.32 4.00 2kyiA12 LYS 33 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 2kyiA12 LYS 33 HB3 0.00 0.19 -0.11 -0.04 1.79 1.83 2kyiA12 LYS 33 HG2 0.01 -0.05 -0.21 -0.04 1.46 1.16 2kyiA12 LYS 33 HG3 0.01 -0.05 -0.41 -0.04 1.46 0.97 2kyiA12 LYS 33 HD2 0.01 0.10 -0.07 -0.04 1.69 1.68 2kyiA12 LYS 33 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 2kyiA12 LYS 33 HE2 0.01 -0.03 -0.14 -0.04 2.99 2.78 2kyiA12 LYS 33 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2kyiA12 VAL 34 H 0.01 0.18 0.10 -0.55 8.24 7.98 2kyiA12 VAL 34 HA 0.04 0.14 1.01 -0.75 4.13 4.57 2kyiA12 VAL 34 HB 0.13 0.01 -0.16 -0.04 2.12 2.06 2kyiA12 VAL 34 HG13 0.09 0.00 -0.13 -0.04 0.97 0.89 2kyiA12 VAL 34 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 2kyiA12 GLN 35 H 0.03 0.75 0.26 -0.55 8.47 8.97 2kyiA12 GLN 35 HA 0.02 0.13 0.62 -0.75 4.36 4.38 2kyiA12 GLN 35 HB2 0.01 -0.10 0.13 -0.04 2.15 2.15 2kyiA12 GLN 35 HB3 0.01 0.02 -0.00 -0.04 2.02 2.01 2kyiA12 GLN 35 HG2 0.01 -0.00 -0.18 -0.04 2.40 2.19 2kyiA12 GLN 35 HG3 0.01 -0.01 -0.15 -0.04 2.39 2.19 2kyiA12 GLN 35 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.84 2kyiA12 GLN 35 HE22 0.01 0.02 -0.08 -0.04 7.69 7.59 2kyiA12 SER 36 H 0.03 0.15 0.17 -0.55 8.46 8.26 2kyiA12 SER 36 HA 0.05 0.21 0.82 -0.75 4.49 4.82 2kyiA12 SER 36 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 2kyiA12 SER 36 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2kyiA12 PHE 37 H 0.16 0.24 0.03 -0.55 8.34 8.21 2kyiA12 PHE 37 HA -0.01 0.13 1.01 -0.75 4.62 5.00 2kyiA12 PHE 37 HB2 -0.00 -0.02 -0.01 -0.04 3.15 3.07 2kyiA12 PHE 37 HB3 -0.00 0.01 0.17 -0.04 3.06 3.20 2kyiA12 PHE 37 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.15 2kyiA12 PHE 37 HE2 -0.00 -0.00 -0.07 -0.04 7.38 7.27 2kyiA12 PHE 37 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.22 2kyiA12 ASP 38 H -0.28 0.53 0.23 -0.55 8.40 8.33 2kyiA12 ASP 38 HA -0.15 0.22 0.86 -0.75 4.63 4.81 2kyiA12 ASP 38 HB2 -0.10 0.24 0.15 -0.04 2.71 2.96 2kyiA12 ASP 38 HB3 -0.09 -0.14 0.08 -0.04 2.70 2.51 2kyiA12 PRO 39 HA -0.21 0.19 0.35 -0.51 4.44 4.26 2kyiA12 PRO 39 HB2 -0.07 0.02 0.00 -0.04 2.28 2.19 2kyiA12 PRO 39 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 2kyiA12 PRO 39 HG2 -0.04 0.07 0.08 -0.04 2.03 2.10 2kyiA12 PRO 39 HG3 -0.06 0.08 0.06 -0.04 2.03 2.06 2kyiA12 PRO 39 HD2 -0.08 0.11 0.21 -0.04 3.68 3.88 2kyiA12 PRO 39 HD3 -0.10 0.23 0.21 -0.04 3.65 3.95 2kyiA12 LYS 40 H -0.11 0.07 -0.47 -0.55 8.42 7.35 2kyiA12 LYS 40 HA -0.08 0.14 0.65 -0.75 4.32 4.28 2kyiA12 LYS 40 HB2 -0.06 -0.04 0.03 -0.04 1.87 1.77 2kyiA12 LYS 40 HB3 -0.05 0.14 0.22 -0.04 1.79 2.07 2kyiA12 LYS 40 HG2 -0.05 -0.03 0.12 -0.04 1.46 1.46 2kyiA12 LYS 40 HG3 -0.05 -0.10 -0.07 -0.04 1.46 1.20 2kyiA12 LYS 40 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2kyiA12 LYS 40 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.64 2kyiA12 LYS 40 HE2 -0.03 -0.03 0.09 -0.04 2.99 2.97 2kyiA12 LYS 40 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 2kyiA12 GLU 41 H -0.14 0.23 -0.30 -0.55 8.60 7.84 2kyiA12 GLU 41 HA -0.09 0.45 0.67 -0.75 4.29 4.57 2kyiA12 GLU 41 HB2 -0.06 0.11 -0.22 -0.04 2.09 1.88 2kyiA12 GLU 41 HB3 -0.06 -0.10 -0.04 -0.04 1.99 1.75 2kyiA12 GLU 41 HG2 -0.05 -0.08 -0.28 -0.04 2.34 1.90 2kyiA12 GLU 41 HG3 -0.06 0.13 -0.17 -0.04 2.34 2.20 2kyiA12 ILE 42 H -0.09 0.56 0.24 -0.55 8.25 8.42 2kyiA12 ILE 42 HA -0.08 0.31 1.23 -0.75 4.18 4.89 2kyiA12 ILE 42 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 2kyiA12 ILE 42 HG12 -0.50 -0.09 -0.02 -0.04 1.49 0.84 2kyiA12 ILE 42 HG13 -0.24 0.01 -0.25 -0.04 1.21 0.68 2kyiA12 ILE 42 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.80 2kyiA12 ILE 42 HD13 -0.15 0.02 -0.11 -0.04 0.88 0.60 2kyiA12 LEU 43 H -0.00 0.65 0.30 -0.55 8.37 8.77 2kyiA12 LEU 43 HA -0.04 0.39 1.02 -0.75 4.35 4.96 2kyiA12 LEU 43 HB2 0.00 -0.37 0.29 -0.04 1.64 1.52 2kyiA12 LEU 43 HB3 -0.01 0.04 0.00 -0.04 1.64 1.63 2kyiA12 LEU 43 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 2kyiA12 LEU 43 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2kyiA12 LEU 43 HD23 -0.04 0.02 -0.08 -0.04 0.89 0.75 2kyiA12 LEU 44 H -0.05 0.78 0.38 -0.55 8.37 8.93 2kyiA12 LEU 44 HA 0.02 0.13 0.85 -0.75 4.35 4.60 2kyiA12 LEU 44 HB2 -0.03 -0.05 0.17 -0.04 1.64 1.69 2kyiA12 LEU 44 HB3 0.02 0.02 -0.12 -0.04 1.64 1.51 2kyiA12 LEU 44 HG -0.01 0.08 -0.21 -0.04 1.64 1.47 2kyiA12 LEU 44 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 2kyiA12 LEU 44 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 2kyiA12 GLU 45 H 0.02 0.65 0.34 -0.55 8.60 9.07 2kyiA12 GLU 45 HA 0.03 0.16 0.88 -0.75 4.29 4.61 2kyiA12 GLU 45 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 2kyiA12 GLU 45 HB3 0.02 -0.00 0.21 -0.04 1.99 2.17 2kyiA12 GLU 45 HG2 0.02 -0.01 -0.25 -0.04 2.34 2.06 2kyiA12 GLU 45 HG3 0.02 0.02 -0.13 -0.04 2.34 2.21 2kyiA12 THR 46 H 0.07 0.72 0.29 -0.55 8.28 8.81 2kyiA12 THR 46 HA 0.04 0.11 0.96 -0.75 4.39 4.75 2kyiA12 THR 46 HB 0.06 -0.07 -0.31 -0.04 4.32 3.96 2kyiA12 THR 46 HG23 0.16 0.00 -0.06 -0.04 1.22 1.29 2kyiA12 ILE 47 H 0.03 0.59 0.18 -0.55 8.25 8.50 2kyiA12 ILE 47 HA 0.02 0.07 0.43 -0.75 4.18 3.95 2kyiA12 ILE 47 HB 0.02 -0.10 0.05 -0.04 1.89 1.83 2kyiA12 ILE 47 HG12 0.03 -0.01 0.02 -0.04 1.49 1.48 2kyiA12 ILE 47 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 2kyiA12 ILE 47 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.88 2kyiA12 ILE 47 HD13 0.01 0.02 0.13 -0.04 0.88 0.99 2kyiA12 GLN 48 H 0.03 0.13 0.44 -0.55 8.47 8.52 2kyiA12 GLN 48 HA 0.02 0.17 0.77 -0.75 4.36 4.57 2kyiA12 GLN 48 HB2 0.00 0.01 -0.15 -0.04 2.15 1.97 2kyiA12 GLN 48 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 2kyiA12 GLN 48 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.39 2kyiA12 GLN 48 HG3 0.01 -0.04 0.21 -0.04 2.39 2.53 2kyiA12 GLN 48 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2kyiA12 GLN 48 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.64 2kyiA12 GLY 49 H 0.07 0.84 0.39 -0.55 8.43 9.19 2kyiA12 GLY 49 HA2 0.09 0.12 0.98 -0.51 4.01 4.70 2kyiA12 GLY 49 HA3 0.17 -0.01 0.30 -0.51 4.01 3.96 2kyiA12 VAL 50 H 0.11 0.10 0.22 -0.55 8.24 8.12 2kyiA12 VAL 50 HA 0.02 0.42 1.16 -0.75 4.13 4.98 2kyiA12 VAL 50 HB 0.01 -0.04 0.12 -0.04 2.12 2.18 2kyiA12 VAL 50 HG13 -0.02 -0.00 -0.28 -0.04 0.97 0.63 2kyiA12 VAL 50 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 2kyiA12 LEU 51 H -0.10 0.70 0.39 -0.55 8.37 8.82 2kyiA12 LEU 51 HA -0.71 0.27 0.94 -0.75 4.35 4.10 2kyiA12 LEU 51 HB2 -0.70 0.01 0.03 -0.04 1.64 0.93 2kyiA12 LEU 51 HB3 -0.18 -0.06 0.20 -0.04 1.64 1.56 2kyiA12 LEU 51 HG -0.21 -0.03 -0.35 -0.04 1.64 1.01 2kyiA12 LEU 51 HD13 -0.58 0.04 -0.09 -0.04 0.93 0.26 2kyiA12 LEU 51 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 2kyiA12 SER 52 H -0.25 0.79 0.36 -0.55 8.46 8.81 2kyiA12 SER 52 HA -0.09 0.12 0.90 -0.75 4.49 4.67 2kyiA12 SER 52 HB2 -0.08 -0.05 0.23 -0.04 3.95 4.01 2kyiA12 SER 52 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.82 2kyiA12 ILE 53 H -0.08 0.61 0.16 -0.55 8.25 8.39 2kyiA12 ILE 53 HA -0.07 0.15 0.97 -0.75 4.18 4.48 2kyiA12 ILE 53 HB -0.07 -0.08 0.24 -0.04 1.89 1.94 2kyiA12 ILE 53 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.30 2kyiA12 ILE 53 HG13 -0.08 0.04 -0.07 -0.04 1.21 1.06 2kyiA12 ILE 53 HG23 -0.05 0.01 -0.20 -0.04 0.93 0.65 2kyiA12 ILE 53 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 2kyiA12 LYS 54 H -0.05 0.72 0.38 -0.55 8.42 8.91 2kyiA12 LYS 54 HA -0.06 0.23 0.96 -0.75 4.32 4.70 2kyiA12 LYS 54 HB2 -0.04 -0.01 0.15 -0.04 1.87 1.93 2kyiA12 LYS 54 HB3 -0.04 0.03 0.09 -0.04 1.79 1.83 2kyiA12 LYS 54 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.30 2kyiA12 LYS 54 HG3 -0.04 -0.01 -0.30 -0.04 1.46 1.06 2kyiA12 LYS 54 HD2 -0.03 -0.01 -0.14 -0.04 1.69 1.48 2kyiA12 LYS 54 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.56 2kyiA12 LYS 54 HE2 -0.03 -0.03 -0.11 -0.04 2.99 2.78 2kyiA12 LYS 54 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 2kyiA12 GLY 55 H -0.05 0.73 0.34 -0.55 8.43 8.90 2kyiA12 GLY 55 HA2 -0.04 -0.03 0.38 -0.51 4.01 3.81 2kyiA12 GLY 55 HA3 -0.05 0.14 0.88 -0.51 4.01 4.47 2kyiA12 GLU 56 H -0.06 0.74 0.28 -0.55 8.60 9.02 2kyiA12 GLU 56 HA -0.06 0.08 0.58 -0.75 4.29 4.14 2kyiA12 GLU 56 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.06 2kyiA12 GLU 56 HB3 -0.04 0.13 0.04 -0.04 1.99 2.08 2kyiA12 GLU 56 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.27 2kyiA12 GLU 56 HG3 -0.04 -0.03 -0.07 -0.04 2.34 2.16 2kyiA12 LYS 57 H -0.06 0.13 0.12 -0.55 8.42 8.06 2kyiA12 LYS 57 HA -0.05 0.00 0.35 -0.75 4.32 3.88 2kyiA12 LYS 57 HB2 -0.04 -0.01 -0.06 -0.04 1.87 1.72 2kyiA12 LYS 57 HB3 -0.05 0.04 0.29 -0.04 1.79 2.02 2kyiA12 LYS 57 HG2 -0.04 -0.03 0.19 -0.04 1.46 1.54 2kyiA12 LYS 57 HG3 -0.03 -0.00 0.09 -0.04 1.46 1.48 2kyiA12 LYS 57 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2kyiA12 LYS 57 HD3 -0.04 -0.00 0.07 -0.04 1.68 1.67 2kyiA12 LYS 57 HE2 -0.01 0.03 0.02 -0.04 2.99 2.98 2kyiA12 LYS 57 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 2kyiA12 LEU 58 H -0.10 0.59 -0.03 -0.55 8.37 8.28 2kyiA12 LEU 58 HA -0.09 0.27 0.58 -0.75 4.35 4.36 2kyiA12 LEU 58 HB2 -0.17 -0.01 -0.04 -0.04 1.64 1.38 2kyiA12 LEU 58 HB3 -0.15 -0.02 -0.01 -0.04 1.64 1.41 2kyiA12 LEU 58 HG -0.09 0.03 -0.31 -0.04 1.64 1.23 2kyiA12 LEU 58 HD13 -0.08 0.02 -0.52 -0.04 0.93 0.31 2kyiA12 LEU 58 HD23 -0.11 -0.03 -0.43 -0.04 0.89 0.28 2kyiA12 GLY 59 H -0.06 0.53 0.23 -0.55 8.43 8.58 2kyiA12 GLY 59 HA2 0.03 -0.04 0.47 -0.51 4.01 3.96 2kyiA12 GLY 59 HA3 0.00 0.01 0.27 -0.51 4.01 3.78 2kyiA12 ILE 60 H 0.11 0.04 0.21 -0.55 8.25 8.06 2kyiA12 ILE 60 HA 0.12 0.21 0.66 -0.75 4.18 4.42 2kyiA12 ILE 60 HB 0.29 0.00 0.17 -0.04 1.89 2.31 2kyiA12 ILE 60 HG12 0.23 0.02 0.03 -0.04 1.49 1.73 2kyiA12 ILE 60 HG13 0.09 -0.06 0.06 -0.04 1.21 1.26 2kyiA12 ILE 60 HG23 0.10 -0.12 0.11 -0.04 0.93 0.97 2kyiA12 ILE 60 HD13 0.12 0.14 0.08 -0.04 0.88 1.18 2kyiA12 LYS 61 H 0.09 0.00 0.11 -0.55 8.42 8.07 2kyiA12 LYS 61 HA 0.07 -0.02 0.28 -0.75 4.32 3.90 2kyiA12 LYS 61 HB2 0.13 0.20 -0.31 -0.04 1.87 1.85 2kyiA12 LYS 61 HB3 0.11 -0.00 0.15 -0.04 1.79 2.01 2kyiA12 LYS 61 HG2 0.07 -0.01 0.00 -0.04 1.46 1.48 2kyiA12 LYS 61 HG3 0.07 -0.11 -0.21 -0.04 1.46 1.16 2kyiA12 LYS 61 HD2 0.11 0.04 -0.14 -0.04 1.69 1.66 2kyiA12 LYS 61 HD3 0.14 0.02 -0.04 -0.04 1.68 1.75 2kyiA12 LYS 61 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2kyiA12 LYS 61 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 2kyiA12 HIS 62 H 0.14 0.04 -0.41 -0.55 8.41 7.63 2kyiA12 HIS 62 HA 0.03 0.11 0.73 -0.75 4.63 4.75 2kyiA12 HIS 62 HB2 0.05 0.17 -0.23 -0.04 3.26 3.22 2kyiA12 HIS 62 HB3 0.04 0.06 -0.06 -0.04 3.20 3.19 2kyiA12 HIS 62 HD2 0.01 0.08 -0.82 -0.04 6.97 6.20 2kyiA12 HIS 62 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.62 2kyiA12 LEU 63 H -0.48 0.19 0.00 -0.55 8.37 7.53 2kyiA12 LEU 63 HA -0.02 0.08 0.56 -0.75 4.35 4.21 2kyiA12 LEU 63 HB2 -0.18 0.01 0.14 -0.04 1.64 1.58 2kyiA12 LEU 63 HB3 -0.04 -0.01 0.12 -0.04 1.64 1.67 2kyiA12 LEU 63 HG -0.06 0.02 0.01 -0.04 1.64 1.56 2kyiA12 LEU 63 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.72 2kyiA12 LEU 63 HD23 -0.05 0.01 0.02 -0.04 0.89 0.82 2kyiA12 ASP 64 H 0.06 0.57 0.18 -0.55 8.40 8.66 2kyiA12 ASP 64 HA 0.00 0.05 0.32 -0.75 4.63 4.24 2kyiA12 ASP 64 HB2 -0.00 -0.03 -0.11 -0.04 2.71 2.53 2kyiA12 ASP 64 HB3 -0.04 0.05 0.12 -0.04 2.70 2.78 2kyiA12 LEU 65 H 0.03 -0.01 0.24 -0.55 8.37 8.08 2kyiA12 LEU 65 HA 0.03 0.37 0.89 -0.75 4.35 4.88 2kyiA12 LEU 65 HB2 -0.00 -0.08 -0.09 -0.04 1.64 1.42 2kyiA12 LEU 65 HB3 0.01 0.02 -0.06 -0.04 1.64 1.56 2kyiA12 LEU 65 HG 0.01 0.20 -0.05 -0.04 1.64 1.76 2kyiA12 LEU 65 HD13 0.00 -0.01 -0.31 -0.04 0.93 0.58 2kyiA12 LEU 65 HD23 0.01 -0.04 -0.35 -0.04 0.89 0.48 2kyiA12 LYS 66 H 0.04 -0.04 0.15 -0.55 8.42 8.01 2kyiA12 LYS 66 HA 0.03 0.02 0.42 -0.75 4.32 4.04 2kyiA12 LYS 66 HB2 0.10 0.07 -0.10 -0.04 1.87 1.90 2kyiA12 LYS 66 HB3 0.11 0.10 0.18 -0.04 1.79 2.14 2kyiA12 LYS 66 HG2 0.04 -0.01 -0.14 -0.04 1.46 1.32 2kyiA12 LYS 66 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2kyiA12 LYS 66 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.67 2kyiA12 LYS 66 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 2kyiA12 LYS 66 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2kyiA12 LYS 66 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 2kyiA12 ALA 67 H 0.04 0.42 0.33 -0.55 8.40 8.64 2kyiA12 ALA 67 HA 0.01 0.20 0.91 -0.75 4.34 4.71 2kyiA12 ALA 67 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 2kyiA12 GLY 68 H 0.02 0.06 0.22 -0.55 8.43 8.20 2kyiA12 GLY 68 HA2 0.01 0.40 0.62 -0.51 4.01 4.53 2kyiA12 GLY 68 HA3 0.01 -0.02 0.41 -0.51 4.01 3.91 2kyiA12 GLN 69 H 0.02 0.37 0.29 -0.55 8.47 8.60 2kyiA12 GLN 69 HA -0.00 0.20 1.17 -0.75 4.36 4.97 2kyiA12 GLN 69 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 2kyiA12 GLN 69 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 2kyiA12 GLN 69 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 2kyiA12 GLN 69 HG3 0.02 -0.18 -0.19 -0.04 2.39 2.00 2kyiA12 GLN 69 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2kyiA12 GLN 69 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 2kyiA12 VAL 70 H -0.04 0.65 0.39 -0.55 8.24 8.69 2kyiA12 VAL 70 HA -0.10 0.25 0.61 -0.75 4.13 4.13 2kyiA12 VAL 70 HB -0.00 0.01 -0.15 -0.04 2.12 1.94 2kyiA12 VAL 70 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 2kyiA12 VAL 70 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 2kyiA12 GLU 71 H -0.17 0.28 0.04 -0.55 8.60 8.21 2kyiA12 GLU 71 HA -0.05 0.24 1.03 -0.75 4.29 4.75 2kyiA12 GLU 71 HB2 -0.34 -0.06 -0.17 -0.04 2.09 1.48 2kyiA12 GLU 71 HB3 -0.52 -0.01 0.07 -0.04 1.99 1.50 2kyiA12 GLU 71 HG2 0.08 0.08 -0.23 -0.04 2.34 2.23 2kyiA12 GLU 71 HG3 0.03 0.00 -0.08 -0.04 2.34 2.24 2kyiA12 VAL 72 H 0.02 0.74 0.31 -0.55 8.24 8.75 2kyiA12 VAL 72 HA 0.05 0.30 1.04 -0.75 4.13 4.77 2kyiA12 VAL 72 HB 0.00 -0.06 -0.03 -0.04 2.12 1.99 2kyiA12 VAL 72 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.69 2kyiA12 VAL 72 HG23 0.07 -0.05 -0.25 -0.04 0.95 0.68 2kyiA12 GLU 73 H -0.02 0.79 0.30 -0.55 8.60 9.13 2kyiA12 GLU 73 HA -0.19 0.37 1.15 -0.75 4.29 4.86 2kyiA12 GLU 73 HB2 -0.86 -0.03 0.08 -0.04 2.09 1.23 2kyiA12 GLU 73 HB3 -0.14 -0.04 -0.08 -0.04 1.99 1.69 2kyiA12 GLU 73 HG2 0.03 -0.02 -0.12 -0.04 2.34 2.19 2kyiA12 GLU 73 HG3 -0.05 0.14 -0.04 -0.04 2.34 2.35 2kyiA12 GLY 74 H -0.32 0.34 0.31 -0.55 8.43 8.22 2kyiA12 GLY 74 HA2 -0.15 0.02 0.38 -0.51 4.01 3.76 2kyiA12 GLY 74 HA3 -0.11 0.32 1.02 -0.51 4.01 4.74 2kyiA12 LEU 75 H -0.08 0.51 0.17 -0.55 8.37 8.42 2kyiA12 LEU 75 HA -0.06 0.03 0.73 -0.75 4.35 4.29 2kyiA12 LEU 75 HB2 -0.05 0.15 0.30 -0.04 1.64 2.00 2kyiA12 LEU 75 HB3 -0.04 0.01 0.11 -0.04 1.64 1.68 2kyiA12 LEU 75 HG -0.06 -0.04 0.03 -0.04 1.64 1.53 2kyiA12 LEU 75 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 2kyiA12 LEU 75 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 2kyiA12 ILE 76 H -0.06 0.25 0.12 -0.55 8.25 8.01 2kyiA12 ILE 76 HA -0.05 0.10 0.71 -0.75 4.18 4.19 2kyiA12 ILE 76 HB -0.04 0.05 -0.05 -0.04 1.89 1.82 2kyiA12 ILE 76 HG12 -0.04 -0.02 0.10 -0.04 1.49 1.48 2kyiA12 ILE 76 HG13 -0.03 0.03 -0.07 -0.04 1.21 1.10 2kyiA12 ILE 76 HG23 -0.06 0.00 -0.21 -0.04 0.93 0.62 2kyiA12 ILE 76 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 2kyiA12 ASP 77 H -0.04 0.73 0.51 -0.55 8.40 9.05 2kyiA12 ASP 77 HA -0.02 0.13 0.70 -0.75 4.63 4.69 2kyiA12 ASP 77 HB2 -0.03 -0.02 0.02 -0.04 2.71 2.64 2kyiA12 ASP 77 HB3 -0.03 -0.04 -0.09 -0.04 2.70 2.50 2kyiA12 ALA 78 H -0.03 0.36 0.21 -0.55 8.40 8.39 2kyiA12 ALA 78 HA -0.01 0.14 0.62 -0.75 4.34 4.34 2kyiA12 ALA 78 HB3 -0.02 0.03 -0.08 -0.04 1.41 1.30 2kyiA12 LEU 79 H -0.01 0.24 0.19 -0.55 8.37 8.24 2kyiA12 LEU 79 HA -0.05 0.31 1.05 -0.75 4.35 4.91 2kyiA12 LEU 79 HB2 0.01 -0.00 0.06 -0.04 1.64 1.67 2kyiA12 LEU 79 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.55 2kyiA12 LEU 79 HG -0.01 -0.05 -0.31 -0.04 1.64 1.23 2kyiA12 LEU 79 HD13 0.01 0.00 -0.09 -0.04 0.93 0.82 2kyiA12 LEU 79 HD23 -0.04 0.04 0.02 -0.04 0.89 0.86 2kyiA12 VAL 80 H -0.10 0.45 0.25 -0.55 8.24 8.30 2kyiA12 VAL 80 HA 0.01 0.18 0.98 -0.75 4.13 4.55 2kyiA12 VAL 80 HB -0.05 -0.06 0.12 -0.04 2.12 2.09 2kyiA12 VAL 80 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 2kyiA12 VAL 80 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 2kyiA12 TYR 81 H 0.12 0.26 0.13 -0.55 8.29 8.25 2kyiA12 TYR 81 HA 0.02 0.26 0.85 -0.75 4.56 4.93 2kyiA12 TYR 81 HB2 0.02 -0.00 0.07 -0.04 3.06 3.11 2kyiA12 TYR 81 HB3 0.03 0.02 -0.09 -0.04 2.98 2.90 2kyiA12 TYR 81 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.02 2kyiA12 TYR 81 HE2 0.01 -0.00 -0.17 -0.04 6.85 6.64 2kyiA12 PRO 82 HA 0.07 0.15 0.57 -0.51 4.44 4.73 2kyiA12 PRO 82 HB2 0.13 -0.10 0.03 -0.04 2.28 2.30 2kyiA12 PRO 82 HB3 0.10 0.07 0.04 -0.04 2.02 2.19 2kyiA12 PRO 82 HG2 0.07 -0.02 0.14 -0.04 2.03 2.18 2kyiA12 PRO 82 HG3 0.05 0.06 0.03 -0.04 2.03 2.12 2kyiA12 PRO 82 HD2 0.19 -0.07 0.30 -0.04 3.68 4.06 2kyiA12 PRO 82 HD3 0.03 0.32 0.22 -0.04 3.65 4.18 2kyiA12 LEU 83 H 0.17 0.05 0.09 -0.55 8.37 8.12 2kyiA12 LEU 83 HA 0.10 -0.03 0.37 -0.75 4.35 4.04 2kyiA12 LEU 83 HB2 0.08 -0.07 -0.28 -0.04 1.64 1.33 2kyiA12 LEU 83 HB3 0.12 0.18 0.20 -0.04 1.64 2.09 2kyiA12 LEU 83 HG -0.03 0.00 -0.01 -0.04 1.64 1.56 2kyiA12 LEU 83 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 2kyiA12 LEU 83 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2kyiA12 GLU 84 H 0.11 -0.02 0.01 -0.55 8.60 8.15 2kyiA12 GLU 84 HA 0.08 -0.02 0.36 -0.75 4.29 3.96 2kyiA12 GLU 84 HB2 0.04 -0.02 -0.21 -0.04 2.09 1.87 2kyiA12 GLU 84 HB3 0.07 0.22 -0.12 -0.04 1.99 2.12 2kyiA12 GLU 84 HG2 0.08 0.00 -0.18 -0.04 2.34 2.20 2kyiA12 GLU 84 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 2kyiA12 HIS 85 H 0.16 0.12 0.08 -0.55 8.41 8.22 2kyiA12 HIS 85 HA 0.11 0.17 0.59 -0.75 4.63 4.74 2kyiA12 HIS 85 HB2 0.02 -0.04 0.18 -0.04 3.26 3.38 2kyiA12 HIS 85 HB3 0.00 0.09 0.23 -0.04 3.20 3.48 2kyiA12 HIS 85 HD2 0.05 -0.05 -0.24 -0.04 6.97 6.69 2kyiA12 HIS 85 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2kyiA12 HIS 86 H 0.19 0.65 -0.48 -0.55 8.41 8.23 2kyiA12 HIS 86 HA -0.10 0.10 0.53 -0.75 4.63 4.40 2kyiA12 HIS 86 HB2 -0.06 -0.05 0.01 -0.04 3.26 3.12 2kyiA12 HIS 86 HB3 -0.22 0.12 0.05 -0.04 3.20 3.12 2kyiA12 HIS 86 HD2 -0.06 -0.00 0.05 -0.04 6.97 6.92 2kyiA12 HIS 86 HE1 -0.06 -0.02 0.02 -0.04 7.75 7.65 2kyiA12 HIS 87 H 0.09 0.06 -0.37 -0.55 8.41 7.64 2kyiA12 HIS 87 HA -0.12 0.09 0.81 -0.75 4.63 4.66 2kyiA12 HIS 87 HB2 -0.03 0.07 0.07 -0.04 3.26 3.33 2kyiA12 HIS 87 HB3 0.02 -0.06 0.09 -0.04 3.20 3.21 2kyiA12 HIS 87 HD2 0.05 0.12 0.13 -0.04 6.97 7.23 2kyiA12 HIS 87 HE1 0.04 -0.03 0.02 -0.04 7.75 7.74 2kyiA12 HIS 88 H 0.12 0.11 0.17 -0.55 8.41 8.27 2kyiA12 HIS 88 HA 0.04 0.20 0.67 -0.75 4.63 4.78 2kyiA12 HIS 88 HB2 0.03 -0.03 0.08 -0.04 3.26 3.30 2kyiA12 HIS 88 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 2kyiA12 HIS 88 HD2 -0.08 0.00 0.04 -0.04 6.97 6.89 2kyiA12 HIS 88 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2kyiA12 HIS 89 H 0.23 -0.02 -0.01 -0.55 8.41 8.07 2kyiA12 HIS 89 HA 0.03 0.08 0.67 -0.75 4.63 4.66 2kyiA12 HIS 89 HB2 0.04 -0.01 0.07 -0.04 3.26 3.31 2kyiA12 HIS 89 HB3 0.04 0.02 0.07 -0.04 3.20 3.29 2kyiA12 HIS 89 HD2 -0.03 0.00 0.01 -0.04 6.97 6.91 2kyiA12 HIS 89 HE1 -0.05 0.05 -0.05 -0.04 7.75 7.66 2kyiA12 HIS 90 H -0.54 0.11 0.05 -0.55 8.41 7.48 2kyiA12 HIS 90 HA -0.07 0.22 0.46 -0.75 4.63 4.48 2kyiA12 HIS 90 HB2 -0.10 -0.00 0.03 -0.04 3.26 3.14 2kyiA12 HIS 90 HB3 -0.12 0.11 -0.24 -0.04 3.20 2.91 2kyiA12 HIS 90 HD2 -0.07 0.14 -0.03 -0.04 6.97 6.96 2kyiA12 HIS 90 HE1 -0.05 -0.01 0.00 -0.04 7.75 7.65