============================================================================= 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 -3.184 9.627 -8.371 -99.200 -91.000 PHE 18 1.000 -16.234 2.808 -0.698 -99.200 -91.000 HIS 43 0.900 -11.825 -0.016 -11.227 -99.200 -91.000 TYR 62 0.840 -1.510 -7.339 4.402 -99.200 -91.000 HIS 66 0.900 -4.428 -14.730 8.308 -99.200 -91.000 HIS 67 0.900 3.509 -17.375 10.944 -99.200 -91.000 HIS 68 0.900 -1.109 -15.822 2.241 -99.200 -91.000 HIS 69 0.900 3.682 -20.281 3.408 -99.200 -91.000 HIS 70 0.900 5.108 -25.346 6.921 -99.200 -91.000 HIS 71 0.900 0.294 -27.143 12.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kyiA4 MET 20 HA -0.00 -0.05 0.20 -0.75 4.52 3.92 2kyiA4 MET 20 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 2kyiA4 MET 20 HB3 -0.00 -0.03 0.18 -0.04 2.03 2.14 2kyiA4 MET 20 HG2 -0.01 0.03 0.02 -0.04 2.63 2.63 2kyiA4 MET 20 HG3 -0.01 0.03 0.02 -0.04 2.56 2.56 2kyiA4 MET 20 HE3 -0.01 0.03 -0.03 -0.04 2.10 2.04 2kyiA4 ASP 21 H -0.01 0.15 0.04 -0.55 8.40 8.04 2kyiA4 ASP 21 HA -0.03 0.16 0.39 -0.75 4.63 4.39 2kyiA4 ASP 21 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 2kyiA4 ASP 21 HB3 -0.02 0.03 0.22 -0.04 2.70 2.89 2kyiA4 ASN 22 H -0.04 0.29 -0.71 -0.55 8.53 7.52 2kyiA4 ASN 22 HA -0.06 0.18 0.79 -0.75 4.76 4.93 2kyiA4 ASN 22 HB2 -0.03 -0.05 -0.02 -0.04 2.88 2.74 2kyiA4 ASN 22 HB3 -0.04 0.01 -0.04 -0.04 2.79 2.68 2kyiA4 ASN 22 HD21 -0.04 -0.04 -0.13 -0.04 7.03 6.78 2kyiA4 ASN 22 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 2kyiA4 ARG 23 H -0.09 0.17 0.03 -0.55 8.46 8.02 2kyiA4 ARG 23 HA -0.12 0.10 0.47 -0.75 4.34 4.04 2kyiA4 ARG 23 HB2 -0.12 -0.03 -0.09 -0.04 1.90 1.62 2kyiA4 ARG 23 HB3 -0.06 -0.03 -0.01 -0.04 1.80 1.66 2kyiA4 ARG 23 HG2 -0.06 0.17 0.15 -0.04 1.67 1.89 2kyiA4 ARG 23 HG3 -0.31 -0.02 0.03 -0.04 1.67 1.33 2kyiA4 ARG 23 HD2 0.15 -0.01 -0.03 -0.04 3.22 3.29 2kyiA4 ARG 23 HD3 0.19 -0.04 -0.09 -0.04 3.22 3.24 2kyiA4 GLN 24 H -0.17 0.32 0.42 -0.55 8.47 8.49 2kyiA4 GLN 24 HA -0.44 0.16 0.86 -0.75 4.36 4.19 2kyiA4 GLN 24 HB2 -0.10 -0.04 0.13 -0.04 2.15 2.10 2kyiA4 GLN 24 HB3 -0.10 -0.02 0.01 -0.04 2.02 1.87 2kyiA4 GLN 24 HG2 -0.12 0.01 -0.06 -0.04 2.40 2.19 2kyiA4 GLN 24 HG3 -0.11 0.18 -0.01 -0.04 2.39 2.41 2kyiA4 GLN 24 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.88 2kyiA4 GLN 24 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 2kyiA4 PHE 25 H -0.22 0.17 0.14 -0.55 8.34 7.87 2kyiA4 PHE 25 HA 0.01 0.45 1.12 -0.75 4.62 5.44 2kyiA4 PHE 25 HB2 0.01 -0.04 0.15 -0.04 3.15 3.23 2kyiA4 PHE 25 HB3 0.02 0.02 -0.06 -0.04 3.06 2.99 2kyiA4 PHE 25 HD2 0.01 0.01 -0.03 -0.04 7.28 7.24 2kyiA4 PHE 25 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 2kyiA4 PHE 25 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 2kyiA4 LEU 26 H 0.12 0.58 0.20 -0.55 8.37 8.73 2kyiA4 LEU 26 HA 0.06 0.13 0.73 -0.75 4.35 4.51 2kyiA4 LEU 26 HB2 0.03 0.02 -0.06 -0.04 1.64 1.59 2kyiA4 LEU 26 HB3 0.04 -0.06 0.12 -0.04 1.64 1.70 2kyiA4 LEU 26 HG 0.02 -0.01 -0.30 -0.04 1.64 1.31 2kyiA4 LEU 26 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 2kyiA4 LEU 26 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2kyiA4 SER 27 H 0.06 0.25 0.18 -0.55 8.46 8.41 2kyiA4 SER 27 HA 0.05 0.43 1.19 -0.75 4.49 5.41 2kyiA4 SER 27 HB2 0.04 -0.00 0.16 -0.04 3.95 4.12 2kyiA4 SER 27 HB3 0.04 -0.02 0.00 -0.04 3.93 3.92 2kyiA4 LEU 28 H 0.03 0.56 0.27 -0.55 8.37 8.68 2kyiA4 LEU 28 HA 0.01 0.16 0.95 -0.75 4.35 4.72 2kyiA4 LEU 28 HB2 0.00 0.02 -0.18 -0.04 1.64 1.43 2kyiA4 LEU 28 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2kyiA4 LEU 28 HG -0.01 0.18 -0.25 -0.04 1.64 1.52 2kyiA4 LEU 28 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 2kyiA4 LEU 28 HD23 -0.07 -0.03 -0.15 -0.04 0.89 0.61 2kyiA4 THR 29 H 0.01 0.18 0.19 -0.55 8.28 8.11 2kyiA4 THR 29 HA 0.01 0.26 1.16 -0.75 4.39 5.07 2kyiA4 THR 29 HB 0.02 0.07 0.13 -0.04 4.32 4.50 2kyiA4 THR 29 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2kyiA4 GLY 30 H 0.01 0.80 0.36 -0.55 8.43 9.06 2kyiA4 GLY 30 HA2 0.02 0.05 0.35 -0.51 4.01 3.92 2kyiA4 GLY 30 HA3 0.02 0.13 0.83 -0.51 4.01 4.48 2kyiA4 VAL 31 H 0.00 0.19 -0.30 -0.55 8.24 7.59 2kyiA4 VAL 31 HA -0.01 0.05 0.40 -0.75 4.13 3.81 2kyiA4 VAL 31 HB -0.01 -0.07 -0.20 -0.04 2.12 1.80 2kyiA4 VAL 31 HG13 -0.02 -0.00 -0.28 -0.04 0.97 0.63 2kyiA4 VAL 31 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.67 2kyiA4 SER 32 H 0.00 0.70 0.52 -0.55 8.46 9.14 2kyiA4 SER 32 HA 0.01 0.09 0.52 -0.75 4.49 4.35 2kyiA4 SER 32 HB2 0.02 0.07 0.00 -0.04 3.95 4.00 2kyiA4 SER 32 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.84 2kyiA4 LYS 33 H 0.00 0.51 0.30 -0.55 8.42 8.67 2kyiA4 LYS 33 HA -0.01 0.08 0.48 -0.75 4.32 4.12 2kyiA4 LYS 33 HB2 0.00 0.19 -0.15 -0.04 1.87 1.87 2kyiA4 LYS 33 HB3 0.01 -0.06 -0.13 -0.04 1.79 1.57 2kyiA4 LYS 33 HG2 0.00 0.21 -0.01 -0.04 1.46 1.62 2kyiA4 LYS 33 HG3 -0.01 -0.04 0.14 -0.04 1.46 1.52 2kyiA4 LYS 33 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2kyiA4 LYS 33 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 2kyiA4 LYS 33 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.97 2kyiA4 LYS 33 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2kyiA4 VAL 34 H -0.01 0.20 0.15 -0.55 8.24 8.04 2kyiA4 VAL 34 HA 0.02 0.10 1.12 -0.75 4.13 4.62 2kyiA4 VAL 34 HB 0.01 0.00 0.00 -0.04 2.12 2.10 2kyiA4 VAL 34 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2kyiA4 VAL 34 HG23 0.11 -0.01 -0.20 -0.04 0.95 0.81 2kyiA4 GLN 35 H 0.03 0.71 0.35 -0.55 8.47 9.02 2kyiA4 GLN 35 HA 0.02 0.19 0.86 -0.75 4.36 4.68 2kyiA4 GLN 35 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 2kyiA4 GLN 35 HB3 0.02 -0.00 -0.01 -0.04 2.02 1.99 2kyiA4 GLN 35 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 2kyiA4 GLN 35 HG3 0.02 -0.03 -0.17 -0.04 2.39 2.17 2kyiA4 GLN 35 HE21 0.03 0.01 -0.08 -0.04 6.97 6.90 2kyiA4 GLN 35 HE22 0.05 -0.02 -0.10 -0.04 7.69 7.58 2kyiA4 SER 36 H 0.05 0.24 0.21 -0.55 8.46 8.42 2kyiA4 SER 36 HA 0.06 0.14 0.61 -0.75 4.49 4.55 2kyiA4 SER 36 HB2 0.02 0.11 -0.20 -0.04 3.95 3.84 2kyiA4 SER 36 HB3 0.02 -0.08 0.09 -0.04 3.93 3.91 2kyiA4 PHE 37 H 0.16 0.24 0.07 -0.55 8.34 8.25 2kyiA4 PHE 37 HA -0.01 0.12 1.00 -0.75 4.62 4.98 2kyiA4 PHE 37 HB2 -0.01 -0.02 -0.03 -0.04 3.15 3.05 2kyiA4 PHE 37 HB3 -0.01 0.02 0.16 -0.04 3.06 3.19 2kyiA4 PHE 37 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.17 2kyiA4 PHE 37 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2kyiA4 PHE 37 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.17 2kyiA4 ASP 38 H -0.25 0.40 0.17 -0.55 8.40 8.17 2kyiA4 ASP 38 HA -0.24 0.25 0.87 -0.75 4.63 4.75 2kyiA4 ASP 38 HB2 -0.11 0.37 0.19 -0.04 2.71 3.12 2kyiA4 ASP 38 HB3 -0.12 -0.24 0.08 -0.04 2.70 2.38 2kyiA4 PRO 39 HA -0.28 0.13 0.31 -0.51 4.44 4.09 2kyiA4 PRO 39 HB2 -0.08 0.04 0.00 -0.04 2.28 2.20 2kyiA4 PRO 39 HB3 -0.08 0.02 0.09 -0.04 2.02 2.01 2kyiA4 PRO 39 HG2 -0.06 0.08 0.07 -0.04 2.03 2.08 2kyiA4 PRO 39 HG3 -0.10 0.07 0.04 -0.04 2.03 2.00 2kyiA4 PRO 39 HD2 -0.11 0.11 0.20 -0.04 3.68 3.84 2kyiA4 PRO 39 HD3 -0.18 0.23 0.22 -0.04 3.65 3.88 2kyiA4 LYS 40 H -0.13 0.02 -0.54 -0.55 8.42 7.22 2kyiA4 LYS 40 HA -0.06 0.27 0.87 -0.75 4.32 4.64 2kyiA4 LYS 40 HB2 -0.06 -0.02 0.04 -0.04 1.87 1.79 2kyiA4 LYS 40 HB3 -0.04 0.07 0.16 -0.04 1.79 1.94 2kyiA4 LYS 40 HG2 -0.06 -0.14 -0.11 -0.04 1.46 1.11 2kyiA4 LYS 40 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 2kyiA4 LYS 40 HD2 -0.03 0.04 0.08 -0.04 1.69 1.74 2kyiA4 LYS 40 HD3 -0.04 0.02 0.11 -0.04 1.68 1.73 2kyiA4 LYS 40 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2kyiA4 LYS 40 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2kyiA4 GLU 41 H -0.14 0.13 -0.25 -0.55 8.60 7.81 2kyiA4 GLU 41 HA -0.06 0.35 0.83 -0.75 4.29 4.66 2kyiA4 GLU 41 HB2 -0.04 0.07 -0.36 -0.04 2.09 1.71 2kyiA4 GLU 41 HB3 -0.05 -0.08 -0.02 -0.04 1.99 1.81 2kyiA4 GLU 41 HG2 -0.02 -0.04 -0.26 -0.04 2.34 1.98 2kyiA4 GLU 41 HG3 -0.03 0.05 -0.12 -0.04 2.34 2.20 2kyiA4 ILE 42 H -0.05 0.76 0.36 -0.55 8.25 8.77 2kyiA4 ILE 42 HA -0.04 0.19 1.19 -0.75 4.18 4.76 2kyiA4 ILE 42 HB 0.00 -0.02 0.14 -0.04 1.89 1.97 2kyiA4 ILE 42 HG12 -0.33 -0.07 -0.04 -0.04 1.49 1.01 2kyiA4 ILE 42 HG13 -0.15 -0.00 -0.13 -0.04 1.21 0.89 2kyiA4 ILE 42 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.90 2kyiA4 ILE 42 HD13 0.06 0.02 -0.08 -0.04 0.88 0.84 2kyiA4 LEU 43 H 0.02 0.74 0.37 -0.55 8.37 8.95 2kyiA4 LEU 43 HA 0.00 0.19 0.97 -0.75 4.35 4.76 2kyiA4 LEU 43 HB2 0.02 -0.17 0.27 -0.04 1.64 1.72 2kyiA4 LEU 43 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 2kyiA4 LEU 43 HG 0.00 0.03 -0.09 -0.04 1.64 1.55 2kyiA4 LEU 43 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2kyiA4 LEU 43 HD23 0.01 0.02 -0.11 -0.04 0.89 0.76 2kyiA4 LEU 44 H -0.01 0.75 0.25 -0.55 8.37 8.81 2kyiA4 LEU 44 HA 0.01 0.06 0.92 -0.75 4.35 4.58 2kyiA4 LEU 44 HB2 -0.04 0.10 0.17 -0.04 1.64 1.83 2kyiA4 LEU 44 HB3 -0.03 0.01 -0.08 -0.04 1.64 1.50 2kyiA4 LEU 44 HG 0.02 -0.03 -0.18 -0.04 1.64 1.41 2kyiA4 LEU 44 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2kyiA4 LEU 44 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 2kyiA4 GLU 45 H 0.00 0.65 0.45 -0.55 8.60 9.16 2kyiA4 GLU 45 HA 0.00 0.16 0.94 -0.75 4.29 4.65 2kyiA4 GLU 45 HB2 0.02 -0.07 0.01 -0.04 2.09 2.01 2kyiA4 GLU 45 HB3 0.01 -0.01 0.20 -0.04 1.99 2.15 2kyiA4 GLU 45 HG2 0.03 0.08 -0.04 -0.04 2.34 2.37 2kyiA4 GLU 45 HG3 0.04 0.06 0.08 -0.04 2.34 2.48 2kyiA4 THR 46 H -0.01 0.51 0.15 -0.55 8.28 8.39 2kyiA4 THR 46 HA -0.00 0.13 0.86 -0.75 4.39 4.62 2kyiA4 THR 46 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 2kyiA4 THR 46 HG23 -0.14 0.01 -0.26 -0.04 1.22 0.78 2kyiA4 ILE 47 H 0.06 0.19 0.11 -0.55 8.25 8.07 2kyiA4 ILE 47 HA 0.09 0.04 0.48 -0.75 4.18 4.03 2kyiA4 ILE 47 HB 0.21 -0.00 0.20 -0.04 1.89 2.26 2kyiA4 ILE 47 HG12 0.06 0.04 0.13 -0.04 1.49 1.69 2kyiA4 ILE 47 HG13 0.06 -0.01 0.24 -0.04 1.21 1.46 2kyiA4 ILE 47 HG23 0.17 0.01 -0.01 -0.04 0.93 1.05 2kyiA4 ILE 47 HD13 0.06 -0.00 0.06 -0.04 0.88 0.95 2kyiA4 GLN 48 H 0.08 0.26 0.40 -0.55 8.47 8.66 2kyiA4 GLN 48 HA 0.06 -0.00 0.35 -0.75 4.36 4.01 2kyiA4 GLN 48 HB2 -0.18 0.18 0.01 -0.04 2.15 2.12 2kyiA4 GLN 48 HB3 -0.14 -0.05 0.21 -0.04 2.02 2.00 2kyiA4 GLN 48 HG2 -0.06 -0.01 0.06 -0.04 2.40 2.35 2kyiA4 GLN 48 HG3 -0.04 -0.07 -0.13 -0.04 2.39 2.12 2kyiA4 GLN 48 HE21 -0.10 0.01 0.01 -0.04 6.97 6.85 2kyiA4 GLN 48 HE22 -0.07 -0.02 0.01 -0.04 7.69 7.56 2kyiA4 GLY 49 H 0.15 0.39 -0.28 -0.55 8.43 8.14 2kyiA4 GLY 49 HA2 0.31 0.09 0.51 -0.51 4.01 4.41 2kyiA4 GLY 49 HA3 0.37 0.09 0.14 -0.51 4.01 4.10 2kyiA4 VAL 50 H 0.30 0.20 0.11 -0.55 8.24 8.30 2kyiA4 VAL 50 HA -0.01 0.23 1.00 -0.75 4.13 4.60 2kyiA4 VAL 50 HB 0.08 -0.04 0.11 -0.04 2.12 2.23 2kyiA4 VAL 50 HG13 0.02 0.00 -0.28 -0.04 0.97 0.68 2kyiA4 VAL 50 HG23 0.08 0.00 -0.23 -0.04 0.95 0.76 2kyiA4 LEU 51 H -0.14 0.80 0.28 -0.55 8.37 8.76 2kyiA4 LEU 51 HA -0.15 0.25 0.97 -0.75 4.35 4.66 2kyiA4 LEU 51 HB2 -0.48 -0.03 -0.02 -0.04 1.64 1.07 2kyiA4 LEU 51 HB3 -0.17 -0.02 0.14 -0.04 1.64 1.55 2kyiA4 LEU 51 HG -0.07 -0.01 -0.33 -0.04 1.64 1.18 2kyiA4 LEU 51 HD13 -0.08 0.03 -0.18 -0.04 0.93 0.66 2kyiA4 LEU 51 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 2kyiA4 SER 52 H 0.01 0.91 0.36 -0.55 8.46 9.19 2kyiA4 SER 52 HA -0.01 0.12 0.86 -0.75 4.49 4.71 2kyiA4 SER 52 HB2 0.02 -0.09 0.25 -0.04 3.95 4.09 2kyiA4 SER 52 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.88 2kyiA4 ILE 53 H -0.01 0.84 0.42 -0.55 8.25 8.95 2kyiA4 ILE 53 HA -0.01 0.20 0.98 -0.75 4.18 4.59 2kyiA4 ILE 53 HB -0.02 -0.13 0.22 -0.04 1.89 1.92 2kyiA4 ILE 53 HG12 -0.01 0.15 0.04 -0.04 1.49 1.63 2kyiA4 ILE 53 HG13 -0.00 -0.03 -0.05 -0.04 1.21 1.08 2kyiA4 ILE 53 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 2kyiA4 ILE 53 HD13 -0.02 0.00 -0.28 -0.04 0.88 0.54 2kyiA4 LYS 54 H -0.01 0.83 0.40 -0.55 8.42 9.08 2kyiA4 LYS 54 HA -0.03 0.21 1.09 -0.75 4.32 4.83 2kyiA4 LYS 54 HB2 -0.01 -0.02 -0.01 -0.04 1.87 1.78 2kyiA4 LYS 54 HB3 -0.01 -0.12 0.25 -0.04 1.79 1.86 2kyiA4 LYS 54 HG2 -0.02 0.02 -0.01 -0.04 1.46 1.41 2kyiA4 LYS 54 HG3 -0.02 0.06 0.11 -0.04 1.46 1.57 2kyiA4 LYS 54 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 2kyiA4 LYS 54 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 2kyiA4 LYS 54 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kyiA4 LYS 54 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2kyiA4 GLY 55 H -0.04 0.88 0.36 -0.55 8.43 9.10 2kyiA4 GLY 55 HA2 -0.03 -0.00 0.38 -0.51 4.01 3.86 2kyiA4 GLY 55 HA3 -0.03 0.04 0.65 -0.51 4.01 4.16 2kyiA4 GLU 56 H -0.03 0.66 0.15 -0.55 8.60 8.83 2kyiA4 GLU 56 HA -0.04 0.16 0.89 -0.75 4.29 4.55 2kyiA4 GLU 56 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 2kyiA4 GLU 56 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 2kyiA4 GLU 56 HG2 -0.03 0.08 0.10 -0.04 2.34 2.45 2kyiA4 GLU 56 HG3 -0.02 -0.01 -0.24 -0.04 2.34 2.02 2kyiA4 LYS 57 H -0.04 0.28 0.19 -0.55 8.42 8.29 2kyiA4 LYS 57 HA -0.02 0.00 0.36 -0.75 4.32 3.91 2kyiA4 LYS 57 HB2 -0.00 -0.02 -0.08 -0.04 1.87 1.73 2kyiA4 LYS 57 HB3 0.00 0.07 0.21 -0.04 1.79 2.03 2kyiA4 LYS 57 HG2 0.03 0.01 0.17 -0.04 1.46 1.63 2kyiA4 LYS 57 HG3 0.01 -0.02 0.07 -0.04 1.46 1.49 2kyiA4 LYS 57 HD2 0.02 0.02 0.05 -0.04 1.69 1.73 2kyiA4 LYS 57 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 2kyiA4 LYS 57 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2kyiA4 LYS 57 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2kyiA4 LEU 58 H -0.06 0.34 -0.08 -0.55 8.37 8.03 2kyiA4 LEU 58 HA 0.01 0.17 0.32 -0.75 4.35 4.09 2kyiA4 LEU 58 HB2 -0.11 0.00 -0.07 -0.04 1.64 1.42 2kyiA4 LEU 58 HB3 -0.02 -0.03 -0.06 -0.04 1.64 1.49 2kyiA4 LEU 58 HG -0.01 0.02 -0.33 -0.04 1.64 1.27 2kyiA4 LEU 58 HD13 -0.04 0.04 -0.66 -0.04 0.93 0.23 2kyiA4 LEU 58 HD23 -0.05 -0.02 -0.37 -0.04 0.89 0.41 2kyiA4 GLY 59 H 0.05 0.84 0.27 -0.55 8.43 9.05 2kyiA4 GLY 59 HA2 0.12 -0.05 0.54 -0.51 4.01 4.12 2kyiA4 GLY 59 HA3 0.08 0.07 0.36 -0.51 4.01 4.01 2kyiA4 ILE 60 H 0.16 0.13 0.18 -0.55 8.25 8.18 2kyiA4 ILE 60 HA 0.05 0.17 0.65 -0.75 4.18 4.30 2kyiA4 ILE 60 HB -0.09 0.09 0.02 -0.04 1.89 1.87 2kyiA4 ILE 60 HG12 0.06 -0.03 0.02 -0.04 1.49 1.50 2kyiA4 ILE 60 HG13 -0.06 -0.03 -0.43 -0.04 1.21 0.65 2kyiA4 ILE 60 HG23 0.19 0.03 -0.08 -0.04 0.93 1.03 2kyiA4 ILE 60 HD13 -0.33 0.01 -0.15 -0.04 0.88 0.37 2kyiA4 LYS 61 H 0.06 -0.01 -0.05 -0.55 8.42 7.86 2kyiA4 LYS 61 HA 0.05 0.00 0.35 -0.75 4.32 3.97 2kyiA4 LYS 61 HB2 0.08 0.01 -0.22 -0.04 1.87 1.69 2kyiA4 LYS 61 HB3 0.16 0.20 0.26 -0.04 1.79 2.37 2kyiA4 LYS 61 HG2 0.07 -0.03 -0.12 -0.04 1.46 1.34 2kyiA4 LYS 61 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2kyiA4 LYS 61 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 2kyiA4 LYS 61 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 2kyiA4 LYS 61 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2kyiA4 LYS 61 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2kyiA4 HIS 62 H 0.05 0.85 -0.03 -0.55 8.41 8.74 2kyiA4 HIS 62 HA -0.02 0.17 0.97 -0.75 4.63 4.99 2kyiA4 HIS 62 HB2 -0.02 -0.09 0.06 -0.04 3.26 3.18 2kyiA4 HIS 62 HB3 -0.01 0.06 -0.04 -0.04 3.20 3.16 2kyiA4 HIS 62 HD2 -0.00 0.17 0.20 -0.04 6.97 7.29 2kyiA4 HIS 62 HE1 -0.01 0.05 -0.09 -0.04 7.75 7.66 2kyiA4 LEU 63 H -0.00 0.22 0.09 -0.55 8.37 8.13 2kyiA4 LEU 63 HA -0.17 0.23 0.86 -0.75 4.35 4.51 2kyiA4 LEU 63 HB2 -0.16 0.03 0.15 -0.04 1.64 1.62 2kyiA4 LEU 63 HB3 -0.19 0.01 -0.13 -0.04 1.64 1.29 2kyiA4 LEU 63 HG -0.06 0.02 -0.09 -0.04 1.64 1.47 2kyiA4 LEU 63 HD13 -0.12 0.01 -0.01 -0.04 0.93 0.77 2kyiA4 LEU 63 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 2kyiA4 ASP 64 H 0.05 0.13 -0.13 -0.55 8.40 7.91 2kyiA4 ASP 64 HA -0.00 0.21 0.56 -0.75 4.63 4.65 2kyiA4 ASP 64 HB2 0.03 0.07 0.17 -0.04 2.71 2.94 2kyiA4 ASP 64 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 2kyiA4 LEU 65 H -0.04 0.05 -0.49 -0.55 8.37 7.35 2kyiA4 LEU 65 HA -0.03 0.05 0.26 -0.75 4.35 3.87 2kyiA4 LEU 65 HB2 -0.02 0.02 -0.32 -0.04 1.64 1.27 2kyiA4 LEU 65 HB3 -0.00 0.20 0.11 -0.04 1.64 1.91 2kyiA4 LEU 65 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 2kyiA4 LEU 65 HD13 -0.01 0.07 -0.02 -0.04 0.93 0.92 2kyiA4 LEU 65 HD23 0.00 -0.06 -0.11 -0.04 0.89 0.68 2kyiA4 LYS 66 H 0.04 0.47 -1.11 -0.55 8.42 7.26 2kyiA4 LYS 66 HA 0.04 0.04 0.29 -0.75 4.32 3.94 2kyiA4 LYS 66 HB2 0.18 -0.04 -0.24 -0.04 1.87 1.73 2kyiA4 LYS 66 HB3 0.08 -0.02 0.22 -0.04 1.79 2.02 2kyiA4 LYS 66 HG2 0.03 0.03 -0.14 -0.04 1.46 1.34 2kyiA4 LYS 66 HG3 0.02 -0.00 -0.04 -0.04 1.46 1.40 2kyiA4 LYS 66 HD2 0.08 -0.01 -0.09 -0.04 1.69 1.63 2kyiA4 LYS 66 HD3 0.06 -0.01 -0.09 -0.04 1.68 1.60 2kyiA4 LYS 66 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.85 2kyiA4 LYS 66 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 2kyiA4 ALA 67 H 0.03 0.20 0.46 -0.55 8.40 8.55 2kyiA4 ALA 67 HA 0.01 0.13 0.48 -0.75 4.34 4.21 2kyiA4 ALA 67 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 2kyiA4 GLY 68 H 0.02 0.37 0.25 -0.55 8.43 8.52 2kyiA4 GLY 68 HA2 0.01 0.50 0.44 -0.51 4.01 4.44 2kyiA4 GLY 68 HA3 0.01 0.11 0.92 -0.51 4.01 4.54 2kyiA4 GLN 69 H 0.02 0.33 0.31 -0.55 8.47 8.59 2kyiA4 GLN 69 HA 0.02 0.28 0.97 -0.75 4.36 4.87 2kyiA4 GLN 69 HB2 0.03 0.03 -0.22 -0.04 2.15 1.95 2kyiA4 GLN 69 HB3 0.06 -0.06 -0.03 -0.04 2.02 1.95 2kyiA4 GLN 69 HG2 0.05 0.02 -0.19 -0.04 2.40 2.24 2kyiA4 GLN 69 HG3 0.03 0.01 -0.14 -0.04 2.39 2.25 2kyiA4 GLN 69 HE21 0.07 -0.02 -0.21 -0.04 6.97 6.77 2kyiA4 GLN 69 HE22 0.02 0.01 -0.11 -0.04 7.69 7.56 2kyiA4 VAL 70 H 0.02 0.55 0.29 -0.55 8.24 8.55 2kyiA4 VAL 70 HA -0.03 0.13 0.77 -0.75 4.13 4.24 2kyiA4 VAL 70 HB -0.04 0.01 -0.17 -0.04 2.12 1.87 2kyiA4 VAL 70 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.90 2kyiA4 VAL 70 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.78 2kyiA4 GLU 71 H 0.08 0.22 0.12 -0.55 8.60 8.47 2kyiA4 GLU 71 HA 0.07 0.41 1.00 -0.75 4.29 5.01 2kyiA4 GLU 71 HB2 0.12 0.00 0.14 -0.04 2.09 2.31 2kyiA4 GLU 71 HB3 0.06 0.03 -0.04 -0.04 1.99 2.00 2kyiA4 GLU 71 HG2 0.05 0.02 -0.08 -0.04 2.34 2.28 2kyiA4 GLU 71 HG3 0.07 0.03 -0.28 -0.04 2.34 2.12 2kyiA4 VAL 72 H 0.08 0.57 0.18 -0.55 8.24 8.52 2kyiA4 VAL 72 HA 0.09 0.32 1.00 -0.75 4.13 4.78 2kyiA4 VAL 72 HB 0.07 0.04 -0.25 -0.04 2.12 1.94 2kyiA4 VAL 72 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.73 2kyiA4 VAL 72 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 2kyiA4 GLU 73 H 0.12 0.70 0.28 -0.55 8.60 9.16 2kyiA4 GLU 73 HA 0.30 0.25 0.98 -0.75 4.29 5.06 2kyiA4 GLU 73 HB2 0.17 -0.04 0.15 -0.04 2.09 2.32 2kyiA4 GLU 73 HB3 0.42 0.01 -0.00 -0.04 1.99 2.38 2kyiA4 GLU 73 HG2 0.25 0.02 -0.17 -0.04 2.34 2.39 2kyiA4 GLU 73 HG3 0.13 0.03 -0.14 -0.04 2.34 2.31 2kyiA4 GLY 74 H -0.00 0.54 0.23 -0.55 8.43 8.65 2kyiA4 GLY 74 HA2 0.01 0.12 0.42 -0.51 4.01 4.05 2kyiA4 GLY 74 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 2kyiA4 LEU 75 H -0.02 0.59 0.19 -0.55 8.37 8.59 2kyiA4 LEU 75 HA -0.05 0.16 0.73 -0.75 4.35 4.43 2kyiA4 LEU 75 HB2 -0.02 -0.04 0.29 -0.04 1.64 1.83 2kyiA4 LEU 75 HB3 -0.03 0.04 0.10 -0.04 1.64 1.71 2kyiA4 LEU 75 HG -0.02 0.01 0.05 -0.04 1.64 1.64 2kyiA4 LEU 75 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 2kyiA4 LEU 75 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 2kyiA4 ILE 76 H -0.05 0.34 0.09 -0.55 8.25 8.08 2kyiA4 ILE 76 HA -0.03 0.01 0.59 -0.75 4.18 4.00 2kyiA4 ILE 76 HB -0.02 0.04 -0.09 -0.04 1.89 1.78 2kyiA4 ILE 76 HG12 -0.05 0.03 0.15 -0.04 1.49 1.57 2kyiA4 ILE 76 HG13 -0.03 0.05 -0.08 -0.04 1.21 1.10 2kyiA4 ILE 76 HG23 -0.02 -0.00 -0.23 -0.04 0.93 0.64 2kyiA4 ILE 76 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.68 2kyiA4 ASP 77 H -0.02 0.83 0.52 -0.55 8.40 9.17 2kyiA4 ASP 77 HA -0.02 0.19 0.89 -0.75 4.63 4.94 2kyiA4 ASP 77 HB2 -0.02 0.02 -0.03 -0.04 2.71 2.64 2kyiA4 ASP 77 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 2kyiA4 ALA 78 H -0.01 0.29 0.25 -0.55 8.40 8.38 2kyiA4 ALA 78 HA -0.00 0.22 0.96 -0.75 4.34 4.76 2kyiA4 ALA 78 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.35 2kyiA4 LEU 79 H 0.00 0.24 0.15 -0.55 8.37 8.21 2kyiA4 LEU 79 HA 0.01 0.32 1.05 -0.75 4.35 4.97 2kyiA4 LEU 79 HB2 0.02 0.00 0.15 -0.04 1.64 1.77 2kyiA4 LEU 79 HB3 0.02 0.00 -0.01 -0.04 1.64 1.61 2kyiA4 LEU 79 HG -0.00 -0.01 -0.23 -0.04 1.64 1.36 2kyiA4 LEU 79 HD13 0.01 0.00 -0.07 -0.04 0.93 0.82 2kyiA4 LEU 79 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.84 2kyiA4 VAL 80 H 0.02 0.78 0.25 -0.55 8.24 8.74 2kyiA4 VAL 80 HA 0.04 0.17 0.94 -0.75 4.13 4.53 2kyiA4 VAL 80 HB 0.03 -0.06 0.20 -0.04 2.12 2.25 2kyiA4 VAL 80 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 2kyiA4 VAL 80 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 2kyiA4 TYR 81 H 0.11 0.28 0.04 -0.55 8.29 8.17 2kyiA4 TYR 81 HA -0.02 0.23 0.75 -0.75 4.56 4.77 2kyiA4 TYR 81 HB2 -0.00 -0.04 -0.14 -0.04 3.06 2.84 2kyiA4 TYR 81 HB3 -0.01 0.03 0.10 -0.04 2.98 3.07 2kyiA4 TYR 81 HD2 -0.01 0.11 0.02 -0.04 7.15 7.22 2kyiA4 TYR 81 HE2 0.00 -0.13 -0.04 -0.04 6.85 6.64 2kyiA4 PRO 82 HA -0.10 0.16 0.62 -0.51 4.44 4.61 2kyiA4 PRO 82 HB2 -0.09 0.00 -0.06 -0.04 2.28 2.09 2kyiA4 PRO 82 HB3 -0.05 0.06 0.04 -0.04 2.02 2.02 2kyiA4 PRO 82 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 2kyiA4 PRO 82 HG3 0.00 0.05 -0.00 -0.04 2.03 2.04 2kyiA4 PRO 82 HD2 0.07 -0.03 0.24 -0.04 3.68 3.92 2kyiA4 PRO 82 HD3 0.11 0.20 -0.00 -0.04 3.65 3.91 2kyiA4 LEU 83 H -0.16 0.05 0.09 -0.55 8.37 7.80 2kyiA4 LEU 83 HA -0.32 -0.11 0.43 -0.75 4.35 3.59 2kyiA4 LEU 83 HB2 -0.71 -0.08 -0.15 -0.04 1.64 0.66 2kyiA4 LEU 83 HB3 -0.36 0.24 0.24 -0.04 1.64 1.72 2kyiA4 LEU 83 HG -0.20 0.24 -0.07 -0.04 1.64 1.57 2kyiA4 LEU 83 HD13 -0.03 -0.06 0.08 -0.04 0.93 0.88 2kyiA4 LEU 83 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 2kyiA4 GLU 84 H -0.32 -0.00 0.14 -0.55 8.60 7.88 2kyiA4 GLU 84 HA -0.18 0.24 0.58 -0.75 4.29 4.17 2kyiA4 GLU 84 HB2 -0.10 -0.06 0.09 -0.04 2.09 1.98 2kyiA4 GLU 84 HB3 -0.08 0.03 0.02 -0.04 1.99 1.92 2kyiA4 GLU 84 HG2 -0.10 -0.10 -0.10 -0.04 2.34 1.99 2kyiA4 GLU 84 HG3 -0.05 0.00 -0.02 -0.04 2.34 2.23 2kyiA4 HIS 85 H -0.50 -0.06 0.07 -0.55 8.41 7.38 2kyiA4 HIS 85 HA -0.07 0.19 0.86 -0.75 4.63 4.85 2kyiA4 HIS 85 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 2kyiA4 HIS 85 HB3 -0.01 0.02 0.08 -0.04 3.20 3.26 2kyiA4 HIS 85 HD2 0.08 -0.04 -0.03 -0.04 6.97 6.94 2kyiA4 HIS 85 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 2kyiA4 HIS 86 H 0.17 0.16 0.12 -0.55 8.41 8.31 2kyiA4 HIS 86 HA 0.04 0.17 0.19 -0.75 4.63 4.28 2kyiA4 HIS 86 HB2 0.00 0.04 0.12 -0.04 3.26 3.39 2kyiA4 HIS 86 HB3 -0.08 0.05 0.22 -0.04 3.20 3.35 2kyiA4 HIS 86 HD2 0.02 -0.04 0.08 -0.04 6.97 6.99 2kyiA4 HIS 86 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2kyiA4 HIS 87 H 0.29 -0.05 -0.74 -0.55 8.41 7.36 2kyiA4 HIS 87 HA 0.20 0.02 0.29 -0.75 4.63 4.38 2kyiA4 HIS 87 HB2 0.17 0.03 -0.32 -0.04 3.26 3.10 2kyiA4 HIS 87 HB3 0.28 0.12 0.10 -0.04 3.20 3.66 2kyiA4 HIS 87 HD2 0.21 0.06 0.02 -0.04 6.97 7.22 2kyiA4 HIS 87 HE1 0.08 -0.08 -0.02 -0.04 7.75 7.68 2kyiA4 HIS 88 H 0.09 0.55 -0.76 -0.55 8.41 7.75 2kyiA4 HIS 88 HA 0.08 0.04 0.59 -0.75 4.63 4.59 2kyiA4 HIS 88 HB2 0.12 -0.08 0.08 -0.04 3.26 3.34 2kyiA4 HIS 88 HB3 0.17 0.08 -0.25 -0.04 3.20 3.16 2kyiA4 HIS 88 HD2 0.20 0.02 -0.00 -0.04 6.97 7.15 2kyiA4 HIS 88 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 2kyiA4 HIS 89 H 0.20 0.08 0.05 -0.55 8.41 8.20 2kyiA4 HIS 89 HA 0.09 -0.03 0.35 -0.75 4.63 4.29 2kyiA4 HIS 89 HB2 0.21 -0.02 -0.18 -0.04 3.26 3.24 2kyiA4 HIS 89 HB3 -0.16 0.28 -0.07 -0.04 3.20 3.21 2kyiA4 HIS 89 HD2 -0.10 0.04 -0.07 -0.04 6.97 6.80 2kyiA4 HIS 89 HE1 -0.01 0.04 0.02 -0.04 7.75 7.75 2kyiA4 HIS 90 H -0.46 0.17 0.05 -0.55 8.41 7.63 2kyiA4 HIS 90 HA -0.29 0.23 0.35 -0.75 4.63 4.17 2kyiA4 HIS 90 HB2 -0.10 0.09 -0.09 -0.04 3.26 3.13 2kyiA4 HIS 90 HB3 -0.13 -0.03 -0.00 -0.04 3.20 3.00 2kyiA4 HIS 90 HD2 -0.07 0.04 0.04 -0.04 6.97 6.93 2kyiA4 HIS 90 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67