============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 35 1.040 -13.568 2.658 -1.374 -99.200 -91.000 TRP6 35 1.020 -15.566 3.011 -2.650 -99.200 -91.000 TYR 44 0.840 5.032 5.245 -1.683 -99.200 -91.000 PHE 70 1.000 8.405 5.308 1.189 -99.200 -91.000 HIS 73 0.900 -3.134 13.022 3.054 -99.200 -91.000 PHE 80 1.000 -12.829 8.272 3.631 -99.200 -91.000 HIS 84 0.900 -11.696 13.162 -3.280 -99.200 -91.000 PHE 95 1.000 -4.480 -1.253 -2.410 -99.200 -91.000 HIS 102 0.900 1.640 0.766 -10.588 -99.200 -91.000 PHE 107 1.000 15.998 -0.589 -7.046 -99.200 -91.000 PHE 112 1.000 14.302 5.147 -5.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ik0A2 MET 1 HA -0.01 -0.04 0.17 -0.75 4.52 3.88 1ik0A2 MET 1 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 1ik0A2 MET 1 HB3 -0.01 -0.01 -0.04 -0.04 2.03 1.92 1ik0A2 MET 1 HG2 -0.01 -0.00 0.03 -0.04 2.63 2.61 1ik0A2 MET 1 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.54 1ik0A2 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1ik0A2 GLY 2 H -0.01 0.12 0.07 -0.55 8.43 8.06 1ik0A2 GLY 2 HA2 -0.02 0.03 0.46 -0.51 4.01 3.97 1ik0A2 GLY 2 HA3 -0.02 -0.03 0.33 -0.51 4.01 3.78 1ik0A2 PRO 3 HA -0.04 0.02 0.34 -0.51 4.44 4.24 1ik0A2 PRO 3 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.16 1ik0A2 PRO 3 HB3 -0.05 0.01 0.11 -0.04 2.02 2.05 1ik0A2 PRO 3 HG2 -0.03 0.00 0.06 -0.04 2.03 2.02 1ik0A2 PRO 3 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1ik0A2 PRO 3 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1ik0A2 PRO 3 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 1ik0A2 VAL 4 H -0.06 0.05 0.14 -0.55 8.24 7.83 1ik0A2 VAL 4 HA -0.04 0.17 0.57 -0.75 4.13 4.07 1ik0A2 VAL 4 HB -0.04 -0.03 0.03 -0.04 2.12 2.03 1ik0A2 VAL 4 HG13 -0.03 0.01 0.00 -0.04 0.97 0.91 1ik0A2 VAL 4 HG23 -0.08 -0.02 0.02 -0.04 0.95 0.83 1ik0A2 PRO 5 HA -0.06 0.16 0.39 -0.51 4.44 4.42 1ik0A2 PRO 5 HB2 -0.08 -0.17 0.06 -0.04 2.28 2.05 1ik0A2 PRO 5 HB3 -0.04 0.11 0.13 -0.04 2.02 2.17 1ik0A2 PRO 5 HG2 -0.04 -0.10 0.08 -0.04 2.03 1.92 1ik0A2 PRO 5 HG3 -0.03 0.11 0.09 -0.04 2.03 2.17 1ik0A2 PRO 5 HD2 -0.04 0.05 0.20 -0.04 3.68 3.86 1ik0A2 PRO 5 HD3 -0.03 0.31 0.22 -0.04 3.65 4.11 1ik0A2 PRO 6 HA -0.09 0.14 0.40 -0.51 4.44 4.38 1ik0A2 PRO 6 HB2 -0.20 0.01 -0.01 -0.04 2.28 2.04 1ik0A2 PRO 6 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1ik0A2 PRO 6 HG2 -0.08 0.03 0.15 -0.04 2.03 2.09 1ik0A2 PRO 6 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1ik0A2 PRO 6 HD2 -0.08 0.10 0.25 -0.04 3.68 3.91 1ik0A2 PRO 6 HD3 -0.06 0.24 0.21 -0.04 3.65 4.00 1ik0A2 SER 7 H -0.45 0.20 -0.02 -0.55 8.46 7.64 1ik0A2 SER 7 HA -1.09 0.08 0.38 -0.75 4.49 3.10 1ik0A2 SER 7 HB2 0.01 0.07 0.05 -0.04 3.95 4.03 1ik0A2 SER 7 HB3 -0.45 0.05 0.12 -0.04 3.93 3.61 1ik0A2 THR 8 H -0.12 0.08 -0.39 -0.55 8.28 7.30 1ik0A2 THR 8 HA -0.01 0.08 0.43 -0.75 4.39 4.13 1ik0A2 THR 8 HB -0.04 0.11 0.04 -0.04 4.32 4.39 1ik0A2 THR 8 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 1ik0A2 ALA 9 H -0.04 0.42 -0.22 -0.55 8.40 8.02 1ik0A2 ALA 9 HA 0.05 0.04 0.38 -0.75 4.34 4.05 1ik0A2 ALA 9 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 1ik0A2 LEU 10 H 0.10 0.54 -0.21 -0.55 8.37 8.25 1ik0A2 LEU 10 HA 0.13 0.01 0.41 -0.75 4.35 4.15 1ik0A2 LEU 10 HB2 0.25 0.00 0.08 -0.04 1.64 1.93 1ik0A2 LEU 10 HB3 0.20 0.10 0.10 -0.04 1.64 2.00 1ik0A2 LEU 10 HG 0.13 -0.03 -0.20 -0.04 1.64 1.49 1ik0A2 LEU 10 HD13 0.06 -0.02 0.02 -0.04 0.93 0.96 1ik0A2 LEU 10 HD23 0.47 0.06 -0.03 -0.04 0.89 1.35 1ik0A2 ARG 11 H 0.02 0.48 -0.18 -0.55 8.46 8.23 1ik0A2 ARG 11 HA -0.10 -0.00 0.40 -0.75 4.34 3.88 1ik0A2 ARG 11 HB2 -0.03 0.11 0.18 -0.04 1.90 2.11 1ik0A2 ARG 11 HB3 -0.09 -0.03 0.02 -0.04 1.80 1.66 1ik0A2 ARG 11 HG2 -0.11 0.04 0.11 -0.04 1.67 1.68 1ik0A2 ARG 11 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 1ik0A2 ARG 11 HD2 -0.50 -0.04 0.02 -0.04 3.22 2.66 1ik0A2 ARG 11 HD3 -1.06 0.01 0.00 -0.04 3.22 2.14 1ik0A2 GLU 12 H 0.01 0.55 -0.25 -0.55 8.60 8.37 1ik0A2 GLU 12 HA 0.00 0.00 0.40 -0.75 4.29 3.94 1ik0A2 GLU 12 HB2 0.04 0.12 0.16 -0.04 2.09 2.37 1ik0A2 GLU 12 HB3 0.03 -0.05 0.00 -0.04 1.99 1.92 1ik0A2 GLU 12 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 1ik0A2 GLU 12 HG3 0.00 0.13 0.08 -0.04 2.34 2.51 1ik0A2 LEU 13 H 0.07 0.55 -0.24 -0.55 8.37 8.21 1ik0A2 LEU 13 HA 0.06 -0.00 0.45 -0.75 4.35 4.10 1ik0A2 LEU 13 HB2 0.15 0.05 0.08 -0.04 1.64 1.88 1ik0A2 LEU 13 HB3 0.07 0.07 0.18 -0.04 1.64 1.92 1ik0A2 LEU 13 HG 0.04 -0.03 -0.22 -0.04 1.64 1.38 1ik0A2 LEU 13 HD13 0.09 -0.02 0.02 -0.04 0.93 0.97 1ik0A2 LEU 13 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.83 1ik0A2 ILE 14 H 0.02 0.80 -0.03 -0.55 8.25 8.49 1ik0A2 ILE 14 HA -0.00 -0.03 0.41 -0.75 4.18 3.80 1ik0A2 ILE 14 HB -0.05 0.11 0.15 -0.04 1.89 2.06 1ik0A2 ILE 14 HG12 -0.00 -0.08 -0.04 -0.04 1.49 1.32 1ik0A2 ILE 14 HG13 0.01 0.11 0.03 -0.04 1.21 1.31 1ik0A2 ILE 14 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1ik0A2 ILE 14 HD13 -0.02 0.01 -0.20 -0.04 0.88 0.63 1ik0A2 GLU 15 H -0.02 0.60 -0.16 -0.55 8.60 8.47 1ik0A2 GLU 15 HA -0.02 -0.00 0.38 -0.75 4.29 3.90 1ik0A2 GLU 15 HB2 -0.01 0.12 0.14 -0.04 2.09 2.30 1ik0A2 GLU 15 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 1ik0A2 GLU 15 HG2 -0.04 0.11 0.11 -0.04 2.34 2.47 1ik0A2 GLU 15 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.24 1ik0A2 GLU 16 H 0.01 0.44 -0.30 -0.55 8.60 8.21 1ik0A2 GLU 16 HA 0.01 0.03 0.47 -0.75 4.29 4.04 1ik0A2 GLU 16 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 1ik0A2 GLU 16 HB3 0.03 0.06 0.14 -0.04 1.99 2.18 1ik0A2 GLU 16 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.25 1ik0A2 GLU 16 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.14 1ik0A2 LEU 17 H 0.02 0.60 -0.05 -0.55 8.37 8.39 1ik0A2 LEU 17 HA 0.02 0.00 0.40 -0.75 4.35 4.02 1ik0A2 LEU 17 HB2 0.01 0.08 0.18 -0.04 1.64 1.87 1ik0A2 LEU 17 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.55 1ik0A2 LEU 17 HG 0.03 0.16 0.10 -0.04 1.64 1.88 1ik0A2 LEU 17 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1ik0A2 LEU 17 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 1ik0A2 VAL 18 H -0.00 0.62 -0.10 -0.55 8.24 8.21 1ik0A2 VAL 18 HA -0.00 -0.00 0.39 -0.75 4.13 3.76 1ik0A2 VAL 18 HB -0.01 0.11 0.13 -0.04 2.12 2.31 1ik0A2 VAL 18 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1ik0A2 VAL 18 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.92 1ik0A2 ASN 19 H 0.00 0.49 -0.26 -0.55 8.53 8.22 1ik0A2 ASN 19 HA 0.00 -0.00 0.42 -0.75 4.76 4.42 1ik0A2 ASN 19 HB2 0.01 0.10 0.24 -0.04 2.88 3.19 1ik0A2 ASN 19 HB3 0.00 -0.07 0.02 -0.04 2.79 2.71 1ik0A2 ASN 19 HD21 0.00 -0.09 -0.11 -0.04 7.03 6.79 1ik0A2 ASN 19 HD22 -0.00 -0.11 -0.04 -0.04 7.74 7.54 1ik0A2 ILE 20 H 0.01 0.61 -0.10 -0.55 8.25 8.21 1ik0A2 ILE 20 HA 0.01 0.06 0.54 -0.75 4.18 4.04 1ik0A2 ILE 20 HB 0.01 -0.09 0.12 -0.04 1.89 1.90 1ik0A2 ILE 20 HG12 0.02 0.24 0.24 -0.04 1.49 1.94 1ik0A2 ILE 20 HG13 0.02 -0.06 -0.18 -0.04 1.21 0.96 1ik0A2 ILE 20 HG23 0.01 0.05 0.05 -0.04 0.93 1.00 1ik0A2 ILE 20 HD13 0.03 -0.02 0.02 -0.04 0.88 0.86 1ik0A2 THR 21 H 0.01 0.39 -0.32 -0.55 8.28 7.81 1ik0A2 THR 21 HA 0.01 0.09 0.78 -0.75 4.39 4.51 1ik0A2 THR 21 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 1ik0A2 THR 21 HG23 0.02 -0.00 -0.05 -0.04 1.22 1.15 1ik0A2 GLN 22 H 0.00 0.48 -0.03 -0.55 8.47 8.38 1ik0A2 GLN 22 HA 0.00 0.08 0.59 -0.75 4.36 4.27 1ik0A2 GLN 22 HB2 -0.00 0.09 0.15 -0.04 2.15 2.35 1ik0A2 GLN 22 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.96 1ik0A2 GLN 22 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.35 1ik0A2 GLN 22 HG3 -0.00 0.08 0.10 -0.04 2.39 2.52 1ik0A2 GLN 22 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1ik0A2 GLN 22 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1ik0A2 ASN 23 H 0.00 0.20 -0.27 -0.55 8.53 7.91 1ik0A2 ASN 23 HA 0.00 0.14 0.64 -0.75 4.76 4.79 1ik0A2 ASN 23 HB2 0.00 -0.06 0.14 -0.04 2.88 2.92 1ik0A2 ASN 23 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 1ik0A2 ASN 23 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 1ik0A2 ASN 23 HD22 0.01 -0.07 0.00 -0.04 7.74 7.64 1ik0A2 GLN 24 H 0.00 0.16 -0.69 -0.55 8.47 7.39 1ik0A2 GLN 24 HA 0.00 0.01 0.62 -0.75 4.36 4.23 1ik0A2 GLN 24 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.05 1ik0A2 GLN 24 HB3 0.01 0.21 0.15 -0.04 2.02 2.35 1ik0A2 GLN 24 HG2 0.01 0.23 0.10 -0.04 2.40 2.70 1ik0A2 GLN 24 HG3 0.01 0.03 -0.26 -0.04 2.39 2.13 1ik0A2 GLN 24 HE21 0.01 0.11 0.08 -0.04 6.97 7.13 1ik0A2 GLN 24 HE22 0.02 -0.13 0.06 -0.04 7.69 7.59 1ik0A2 LYS 25 H 0.00 0.07 0.11 -0.55 8.42 8.05 1ik0A2 LYS 25 HA 0.00 0.15 0.59 -0.75 4.32 4.31 1ik0A2 LYS 25 HB2 0.00 0.05 0.08 -0.04 1.87 1.96 1ik0A2 LYS 25 HB3 0.00 -0.16 0.24 -0.04 1.79 1.84 1ik0A2 LYS 25 HG2 -0.00 0.00 -0.15 -0.04 1.46 1.27 1ik0A2 LYS 25 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 1ik0A2 LYS 25 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 1ik0A2 LYS 25 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1ik0A2 LYS 25 HE2 0.00 0.02 0.05 -0.04 2.99 3.02 1ik0A2 LYS 25 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1ik0A2 ALA 26 H 0.00 0.03 0.11 -0.55 8.40 8.00 1ik0A2 ALA 26 HA -0.00 0.12 0.58 -0.75 4.34 4.29 1ik0A2 ALA 26 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1ik0A2 PRO 27 HA 0.01 -0.03 0.34 -0.51 4.44 4.25 1ik0A2 PRO 27 HB2 -0.00 0.14 0.08 -0.04 2.28 2.46 1ik0A2 PRO 27 HB3 -0.00 -0.17 0.16 -0.04 2.02 1.97 1ik0A2 PRO 27 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 1ik0A2 PRO 27 HG3 -0.00 0.01 0.12 -0.04 2.03 2.11 1ik0A2 PRO 27 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1ik0A2 PRO 27 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 1ik0A2 LEU 28 H 0.01 0.03 0.15 -0.55 8.37 8.01 1ik0A2 LEU 28 HA 0.01 0.15 0.43 -0.75 4.35 4.18 1ik0A2 LEU 28 HB2 0.01 -0.13 0.10 -0.04 1.64 1.58 1ik0A2 LEU 28 HB3 0.01 -0.08 -0.02 -0.04 1.64 1.51 1ik0A2 LEU 28 HG 0.01 0.02 0.07 -0.04 1.64 1.70 1ik0A2 LEU 28 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 1ik0A2 LEU 28 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 1ik0A2 CYS 29 H 0.00 -0.07 -0.09 -0.55 8.50 7.79 1ik0A2 CYS 29 HA -0.00 0.18 0.55 -0.75 4.58 4.55 1ik0A2 CYS 29 HB2 -0.01 -0.06 0.07 -0.04 2.97 2.93 1ik0A2 CYS 29 HB3 -0.01 0.02 0.08 -0.04 2.97 3.01 1ik0A2 ASN 30 H -0.01 0.17 0.08 -0.55 8.53 8.23 1ik0A2 ASN 30 HA -0.01 0.18 0.36 -0.75 4.76 4.54 1ik0A2 ASN 30 HB2 -0.01 -0.03 0.14 -0.04 2.88 2.94 1ik0A2 ASN 30 HB3 -0.01 0.05 0.21 -0.04 2.79 3.00 1ik0A2 ASN 30 HD21 -0.00 0.00 0.06 -0.04 7.03 7.05 1ik0A2 ASN 30 HD22 -0.00 0.02 0.04 -0.04 7.74 7.77 1ik0A2 GLY 31 H -0.01 0.76 -0.79 -0.55 8.43 7.84 1ik0A2 GLY 31 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 1ik0A2 GLY 31 HA3 -0.02 0.15 0.57 -0.51 4.01 4.21 1ik0A2 SER 32 H -0.02 -0.14 -0.35 -0.55 8.46 7.40 1ik0A2 SER 32 HA -0.04 0.14 0.36 -0.75 4.49 4.19 1ik0A2 SER 32 HB2 -0.03 -0.14 0.00 -0.04 3.95 3.74 1ik0A2 SER 32 HB3 -0.04 0.16 0.04 -0.04 3.93 4.04 1ik0A2 MET 33 H -0.09 0.19 0.17 -0.55 8.47 8.19 1ik0A2 MET 33 HA -0.08 0.08 0.87 -0.75 4.52 4.63 1ik0A2 MET 33 HB2 -0.18 -0.00 -0.03 -0.04 2.15 1.90 1ik0A2 MET 33 HB3 -0.17 -0.01 -0.19 -0.04 2.03 1.63 1ik0A2 MET 33 HG2 -0.07 -0.08 -0.31 -0.04 2.63 2.12 1ik0A2 MET 33 HG3 -0.08 0.08 -0.23 -0.04 2.56 2.29 1ik0A2 MET 33 HE3 -0.11 -0.06 -0.30 -0.04 2.10 1.60 1ik0A2 VAL 34 H -0.12 0.83 0.31 -0.55 8.24 8.71 1ik0A2 VAL 34 HA -0.17 0.22 0.82 -0.75 4.13 4.24 1ik0A2 VAL 34 HB -0.31 0.06 -0.04 -0.04 2.12 1.79 1ik0A2 VAL 34 HG13 -0.23 0.01 -0.29 -0.04 0.97 0.42 1ik0A2 VAL 34 HG23 -0.22 -0.02 -0.18 -0.04 0.95 0.49 1ik0A2 TRP 35 H 0.15 0.17 0.11 -0.55 7.97 7.86 1ik0A2 TRP 35 HA -0.02 0.07 0.42 -0.75 4.62 4.34 1ik0A2 TRP 35 HB2 -0.04 -0.07 0.07 -0.04 3.23 3.15 1ik0A2 TRP 35 HB3 -0.03 0.12 -0.07 -0.04 3.23 3.21 1ik0A2 TRP 35 HD1 -0.06 0.01 0.07 -0.04 7.22 7.20 1ik0A2 TRP 35 HE1 -0.11 0.03 -0.01 -0.04 10.20 10.07 1ik0A2 TRP 35 HE3 -0.04 -0.01 -0.16 -0.04 7.59 7.34 1ik0A2 TRP 35 HZ2 -0.10 -0.01 -0.02 -0.04 7.44 7.27 1ik0A2 TRP 35 HZ3 -0.04 0.20 -0.00 -0.04 7.13 7.24 1ik0A2 TRP 35 HH2 -0.06 -0.02 -0.02 -0.04 7.19 7.05 1ik0A2 SER 36 H 0.18 0.39 0.18 -0.55 8.46 8.67 1ik0A2 SER 36 HA 0.21 0.01 0.42 -0.75 4.49 4.37 1ik0A2 SER 36 HB2 0.08 -0.02 0.05 -0.04 3.95 4.02 1ik0A2 SER 36 HB3 0.08 0.06 0.09 -0.04 3.93 4.12 1ik0A2 ILE 37 H 0.10 0.14 0.14 -0.55 8.25 8.08 1ik0A2 ILE 37 HA 0.05 0.19 0.74 -0.75 4.18 4.41 1ik0A2 ILE 37 HB 0.02 -0.06 -0.07 -0.04 1.89 1.75 1ik0A2 ILE 37 HG12 0.22 0.03 -0.07 -0.04 1.49 1.63 1ik0A2 ILE 37 HG13 -0.04 -0.04 -0.30 -0.04 1.21 0.79 1ik0A2 ILE 37 HG23 0.14 0.07 -0.35 -0.04 0.93 0.74 1ik0A2 ILE 37 HD13 0.04 -0.00 -0.22 -0.04 0.88 0.66 1ik0A2 ASN 38 H -0.01 0.15 0.07 -0.55 8.53 8.19 1ik0A2 ASN 38 HA -0.04 0.14 0.65 -0.75 4.76 4.76 1ik0A2 ASN 38 HB2 -0.01 0.03 0.04 -0.04 2.88 2.90 1ik0A2 ASN 38 HB3 -0.02 -0.06 0.10 -0.04 2.79 2.77 1ik0A2 ASN 38 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 1ik0A2 ASN 38 HD22 -0.01 0.04 -0.10 -0.04 7.74 7.64 1ik0A2 LEU 39 H -0.14 0.21 0.12 -0.55 8.37 8.02 1ik0A2 LEU 39 HA -0.27 -0.02 0.48 -0.75 4.35 3.80 1ik0A2 LEU 39 HB2 -0.63 0.02 0.17 -0.04 1.64 1.16 1ik0A2 LEU 39 HB3 -1.37 0.03 0.00 -0.04 1.64 0.26 1ik0A2 LEU 39 HG -0.72 0.06 -0.03 -0.04 1.64 0.90 1ik0A2 LEU 39 HD13 -0.38 -0.01 -0.13 -0.04 0.93 0.37 1ik0A2 LEU 39 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.57 1ik0A2 THR 40 H -0.12 0.05 -0.02 -0.55 8.28 7.64 1ik0A2 THR 40 HA -0.01 0.23 0.70 -0.75 4.39 4.56 1ik0A2 THR 40 HB -0.00 0.05 0.07 -0.04 4.32 4.39 1ik0A2 THR 40 HG23 -0.02 0.09 -0.38 -0.04 1.22 0.86 1ik0A2 ALA 41 H 0.00 0.12 0.10 -0.55 8.40 8.07 1ik0A2 ALA 41 HA 0.04 0.26 0.92 -0.75 4.34 4.80 1ik0A2 ALA 41 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1ik0A2 GLY 42 H 0.03 0.18 0.14 -0.55 8.43 8.23 1ik0A2 GLY 42 HA2 0.11 0.12 0.44 -0.51 4.01 4.18 1ik0A2 GLY 42 HA3 0.04 0.10 0.42 -0.51 4.01 4.07 1ik0A2 MET 43 H 0.02 0.94 -0.74 -0.55 8.47 8.14 1ik0A2 MET 43 HA -0.09 0.05 0.30 -0.75 4.52 4.02 1ik0A2 MET 43 HB2 -0.34 0.06 0.04 -0.04 2.15 1.87 1ik0A2 MET 43 HB3 -0.29 0.04 -0.04 -0.04 2.03 1.70 1ik0A2 MET 43 HG2 -0.17 -0.21 -0.05 -0.04 2.63 2.17 1ik0A2 MET 43 HG3 -0.09 0.12 -0.40 -0.04 2.56 2.15 1ik0A2 MET 43 HE3 -0.12 0.02 -0.04 -0.04 2.10 1.92 1ik0A2 TYR 44 H 0.10 0.17 -0.14 -0.55 8.29 7.88 1ik0A2 TYR 44 HA 0.02 0.08 0.34 -0.75 4.56 4.24 1ik0A2 TYR 44 HB2 0.08 -0.04 -0.03 -0.04 3.06 3.04 1ik0A2 TYR 44 HB3 0.11 0.20 -0.06 -0.04 2.98 3.19 1ik0A2 TYR 44 HD2 -0.03 0.00 0.07 -0.04 7.15 7.16 1ik0A2 TYR 44 HE2 -0.40 -0.01 0.02 -0.04 6.85 6.42 1ik0A2 CYS 45 H 0.15 0.02 -0.31 -0.55 8.50 7.81 1ik0A2 CYS 45 HA -0.00 0.13 0.39 -0.75 4.58 4.34 1ik0A2 CYS 45 HB2 -0.05 0.02 0.13 -0.04 2.97 3.03 1ik0A2 CYS 45 HB3 -0.28 0.03 0.01 -0.04 2.97 2.68 1ik0A2 ALA 46 H -0.01 0.61 -0.03 -0.55 8.40 8.42 1ik0A2 ALA 46 HA -0.04 -0.05 0.37 -0.75 4.34 3.87 1ik0A2 ALA 46 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 1ik0A2 ALA 47 H 0.02 0.70 -0.13 -0.55 8.40 8.45 1ik0A2 ALA 47 HA 0.28 0.00 0.36 -0.75 4.34 4.23 1ik0A2 ALA 47 HB3 0.14 0.01 0.03 -0.04 1.41 1.54 1ik0A2 LEU 48 H 0.07 0.51 -0.34 -0.55 8.37 8.07 1ik0A2 LEU 48 HA 0.07 -0.02 0.40 -0.75 4.35 4.05 1ik0A2 LEU 48 HB2 0.10 0.07 0.11 -0.04 1.64 1.89 1ik0A2 LEU 48 HB3 0.04 0.06 0.22 -0.04 1.64 1.92 1ik0A2 LEU 48 HG 0.05 -0.01 -0.19 -0.04 1.64 1.45 1ik0A2 LEU 48 HD13 0.07 -0.02 0.07 -0.04 0.93 1.01 1ik0A2 LEU 48 HD23 0.10 -0.01 0.05 -0.04 0.89 0.99 1ik0A2 GLU 49 H 0.01 0.48 -0.08 -0.55 8.60 8.46 1ik0A2 GLU 49 HA 0.02 0.10 0.37 -0.75 4.29 4.02 1ik0A2 GLU 49 HB2 0.10 -0.01 0.06 -0.04 2.09 2.20 1ik0A2 GLU 49 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.05 1ik0A2 GLU 49 HG2 -0.02 0.26 0.25 -0.04 2.34 2.79 1ik0A2 GLU 49 HG3 0.03 0.10 0.09 -0.04 2.34 2.52 1ik0A2 SER 50 H 0.05 0.38 -0.34 -0.55 8.46 8.00 1ik0A2 SER 50 HA 0.14 0.01 0.42 -0.75 4.49 4.30 1ik0A2 SER 50 HB2 0.08 0.02 0.07 -0.04 3.95 4.08 1ik0A2 SER 50 HB3 -0.11 0.11 0.12 -0.04 3.93 4.00 1ik0A2 LEU 51 H -0.03 0.57 -0.11 -0.55 8.37 8.25 1ik0A2 LEU 51 HA -0.11 -0.04 0.50 -0.75 4.35 3.94 1ik0A2 LEU 51 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 1ik0A2 LEU 51 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.57 1ik0A2 LEU 51 HG -0.13 0.18 0.05 -0.04 1.64 1.71 1ik0A2 LEU 51 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.88 1ik0A2 LEU 51 HD23 -0.20 -0.03 -0.06 -0.04 0.89 0.56 1ik0A2 ILE 52 H 0.03 0.60 -0.16 -0.55 8.25 8.17 1ik0A2 ILE 52 HA 0.02 -0.02 0.30 -0.75 4.18 3.72 1ik0A2 ILE 52 HB 0.02 0.18 0.07 -0.04 1.89 2.12 1ik0A2 ILE 52 HG12 0.02 0.16 -0.01 -0.04 1.49 1.63 1ik0A2 ILE 52 HG13 -0.01 0.03 -0.06 -0.04 1.21 1.13 1ik0A2 ILE 52 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 1ik0A2 ILE 52 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 1ik0A2 ASN 53 H 0.07 0.22 -1.09 -0.55 8.53 7.17 1ik0A2 ASN 53 HA 0.11 0.05 0.59 -0.75 4.76 4.76 1ik0A2 ASN 53 HB2 0.12 0.19 0.15 -0.04 2.88 3.30 1ik0A2 ASN 53 HB3 0.13 -0.09 0.10 -0.04 2.79 2.89 1ik0A2 ASN 53 HD21 0.46 -0.09 0.07 -0.04 7.03 7.43 1ik0A2 ASN 53 HD22 0.30 -0.04 -0.01 -0.04 7.74 7.95 1ik0A2 VAL 54 H 0.01 0.67 -0.00 -0.55 8.24 8.36 1ik0A2 VAL 54 HA -0.00 0.04 0.76 -0.75 4.13 4.17 1ik0A2 VAL 54 HB -0.03 0.06 0.20 -0.04 2.12 2.30 1ik0A2 VAL 54 HG13 -0.02 -0.06 -0.11 -0.04 0.97 0.73 1ik0A2 VAL 54 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.78 1ik0A2 SER 55 H 0.01 0.22 0.20 -0.55 8.46 8.34 1ik0A2 SER 55 HA 0.01 0.15 0.84 -0.75 4.49 4.73 1ik0A2 SER 55 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1ik0A2 SER 55 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 1ik0A2 GLY 56 H 0.01 0.21 0.08 -0.55 8.43 8.18 1ik0A2 GLY 56 HA2 0.01 0.04 0.34 -0.51 4.01 3.88 1ik0A2 GLY 56 HA3 0.00 0.20 0.68 -0.51 4.01 4.39 1ik0A2 CYS 57 H 0.01 0.13 -0.54 -0.55 8.50 7.55 1ik0A2 CYS 57 HA 0.01 0.21 0.69 -0.75 4.58 4.74 1ik0A2 CYS 57 HB2 0.00 0.05 0.00 -0.04 2.97 2.99 1ik0A2 CYS 57 HB3 0.01 -0.04 -0.08 -0.04 2.97 2.81 1ik0A2 SER 58 H 0.01 0.43 0.09 -0.55 8.46 8.44 1ik0A2 SER 58 HA 0.01 0.04 0.40 -0.75 4.49 4.19 1ik0A2 SER 58 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 1ik0A2 SER 58 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 1ik0A2 ALA 59 H 0.01 0.14 -0.21 -0.55 8.40 7.80 1ik0A2 ALA 59 HA 0.02 0.10 0.32 -0.75 4.34 4.02 1ik0A2 ALA 59 HB3 0.01 0.03 0.02 -0.04 1.41 1.44 1ik0A2 ILE 60 H 0.02 0.26 -0.79 -0.55 8.25 7.19 1ik0A2 ILE 60 HA 0.04 0.16 0.81 -0.75 4.18 4.43 1ik0A2 ILE 60 HB 0.04 -0.01 0.05 -0.04 1.89 1.92 1ik0A2 ILE 60 HG12 0.01 -0.10 -0.10 -0.04 1.49 1.27 1ik0A2 ILE 60 HG13 0.02 0.12 -0.23 -0.04 1.21 1.08 1ik0A2 ILE 60 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.67 1ik0A2 ILE 60 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 1ik0A2 GLU 61 H 0.02 0.24 0.05 -0.55 8.60 8.37 1ik0A2 GLU 61 HA 0.02 0.10 0.42 -0.75 4.29 4.07 1ik0A2 GLU 61 HB2 0.02 0.00 0.02 -0.04 2.09 2.08 1ik0A2 GLU 61 HB3 0.02 0.03 0.19 -0.04 1.99 2.18 1ik0A2 GLU 61 HG2 0.02 0.01 -0.19 -0.04 2.34 2.14 1ik0A2 GLU 61 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1ik0A2 LYS 62 H 0.03 0.29 -0.14 -0.55 8.42 8.04 1ik0A2 LYS 62 HA 0.03 0.07 0.39 -0.75 4.32 4.06 1ik0A2 LYS 62 HB2 0.03 0.04 0.00 -0.04 1.87 1.90 1ik0A2 LYS 62 HB3 0.03 0.03 -0.03 -0.04 1.79 1.78 1ik0A2 LYS 62 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 1ik0A2 LYS 62 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1ik0A2 LYS 62 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 1ik0A2 LYS 62 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1ik0A2 LYS 62 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1ik0A2 LYS 62 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ik0A2 THR 63 H 0.04 0.09 -0.47 -0.55 8.28 7.39 1ik0A2 THR 63 HA 0.08 0.02 0.36 -0.75 4.39 4.09 1ik0A2 THR 63 HB 0.06 0.18 0.12 -0.04 4.32 4.64 1ik0A2 THR 63 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.18 1ik0A2 GLN 64 H 0.05 0.52 -0.25 -0.55 8.47 8.25 1ik0A2 GLN 64 HA 0.08 -0.01 0.38 -0.75 4.36 4.06 1ik0A2 GLN 64 HB2 0.04 0.17 0.17 -0.04 2.15 2.48 1ik0A2 GLN 64 HB3 0.05 -0.01 0.02 -0.04 2.02 2.03 1ik0A2 GLN 64 HG2 0.04 -0.06 0.00 -0.04 2.40 2.34 1ik0A2 GLN 64 HG3 0.04 0.13 0.04 -0.04 2.39 2.56 1ik0A2 GLN 64 HE21 0.03 0.01 0.03 -0.04 6.97 6.99 1ik0A2 GLN 64 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1ik0A2 ARG 65 H 0.05 0.36 -0.26 -0.55 8.46 8.06 1ik0A2 ARG 65 HA 0.05 0.05 0.44 -0.75 4.34 4.12 1ik0A2 ARG 65 HB2 0.04 0.13 0.17 -0.04 1.90 2.20 1ik0A2 ARG 65 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 1ik0A2 ARG 65 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 1ik0A2 ARG 65 HG3 0.03 -0.03 0.02 -0.04 1.67 1.64 1ik0A2 ARG 65 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 1ik0A2 ARG 65 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 1ik0A2 MET 66 H 0.08 0.47 -0.13 -0.55 8.47 8.35 1ik0A2 MET 66 HA 0.10 0.04 0.43 -0.75 4.52 4.33 1ik0A2 MET 66 HB2 0.13 0.06 0.15 -0.04 2.15 2.44 1ik0A2 MET 66 HB3 0.19 -0.04 -0.00 -0.04 2.03 2.13 1ik0A2 MET 66 HG2 0.07 -0.01 -0.01 -0.04 2.63 2.64 1ik0A2 MET 66 HG3 0.07 0.13 0.01 -0.04 2.56 2.73 1ik0A2 MET 66 HE3 0.06 0.00 -0.17 -0.04 2.10 1.95 1ik0A2 LEU 67 H 0.16 0.75 -0.11 -0.55 8.37 8.61 1ik0A2 LEU 67 HA 0.40 -0.05 0.37 -0.75 4.35 4.32 1ik0A2 LEU 67 HB2 0.15 0.15 0.14 -0.04 1.64 2.04 1ik0A2 LEU 67 HB3 0.22 -0.05 0.01 -0.04 1.64 1.79 1ik0A2 LEU 67 HG 0.15 0.16 0.03 -0.04 1.64 1.93 1ik0A2 LEU 67 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.83 1ik0A2 LEU 67 HD23 0.15 -0.04 -0.04 -0.04 0.89 0.93 1ik0A2 SER 68 H 0.13 0.48 -0.32 -0.55 8.46 8.20 1ik0A2 SER 68 HA 0.12 0.07 0.42 -0.75 4.49 4.35 1ik0A2 SER 68 HB2 0.06 0.18 0.13 -0.04 3.95 4.28 1ik0A2 SER 68 HB3 0.05 -0.05 0.01 -0.04 3.93 3.90 1ik0A2 GLY 69 H 0.08 0.39 -0.35 -0.55 8.43 7.99 1ik0A2 GLY 69 HA2 -0.07 -0.01 0.28 -0.51 4.01 3.70 1ik0A2 GLY 69 HA3 -0.13 0.03 0.28 -0.51 4.01 3.68 1ik0A2 PHE 70 H 0.19 0.41 -0.68 -0.55 8.34 7.70 1ik0A2 PHE 70 HA -0.18 0.06 0.64 -0.75 4.62 4.39 1ik0A2 PHE 70 HB2 -0.34 0.19 0.11 -0.04 3.15 3.07 1ik0A2 PHE 70 HB3 -0.97 -0.20 0.09 -0.04 3.06 1.94 1ik0A2 PHE 70 HD2 -0.26 0.09 0.01 -0.04 7.28 7.07 1ik0A2 PHE 70 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1ik0A2 PHE 70 HZ -0.01 -0.06 -0.18 -0.04 7.32 7.02 1ik0A2 CYS 71 H 0.10 0.54 -0.25 -0.55 8.50 8.35 1ik0A2 CYS 71 HA 0.10 0.11 0.76 -0.75 4.58 4.79 1ik0A2 CYS 71 HB2 0.19 -0.14 -0.28 -0.04 2.97 2.70 1ik0A2 CYS 71 HB3 0.15 0.05 0.07 -0.04 2.97 3.20 1ik0A2 PRO 72 HA 0.03 0.12 0.28 -0.51 4.44 4.36 1ik0A2 PRO 72 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 1ik0A2 PRO 72 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 1ik0A2 PRO 72 HG2 0.02 -0.01 0.04 -0.04 2.03 2.03 1ik0A2 PRO 72 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 1ik0A2 PRO 72 HD2 0.07 0.02 0.08 -0.04 3.68 3.81 1ik0A2 PRO 72 HD3 0.02 0.22 -0.13 -0.04 3.65 3.73 1ik0A2 HIS 73 H 0.17 1.16 -0.23 -0.55 8.41 8.97 1ik0A2 HIS 73 HA 0.01 0.06 0.59 -0.75 4.63 4.54 1ik0A2 HIS 73 HB2 0.04 -0.00 0.02 -0.04 3.26 3.29 1ik0A2 HIS 73 HB3 0.02 -0.03 0.07 -0.04 3.20 3.23 1ik0A2 HIS 73 HD2 0.03 -0.02 -0.13 -0.04 6.97 6.81 1ik0A2 HIS 73 HE1 0.02 -0.00 -0.14 -0.04 7.75 7.58 1ik0A2 LYS 74 H -0.13 0.21 0.06 -0.55 8.42 8.01 1ik0A2 LYS 74 HA 0.00 0.14 0.56 -0.75 4.32 4.27 1ik0A2 LYS 74 HB2 -0.07 -0.03 0.20 -0.04 1.87 1.94 1ik0A2 LYS 74 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.81 1ik0A2 LYS 74 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.37 1ik0A2 LYS 74 HG3 -0.04 0.07 -0.04 -0.04 1.46 1.41 1ik0A2 LYS 74 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.63 1ik0A2 LYS 74 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1ik0A2 LYS 74 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 1ik0A2 LYS 74 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.95 1ik0A2 VAL 75 H 0.06 0.51 -0.04 -0.55 8.24 8.21 1ik0A2 VAL 75 HA -0.01 0.03 0.70 -0.75 4.13 4.10 1ik0A2 VAL 75 HB 0.25 -0.09 -0.10 -0.04 2.12 2.14 1ik0A2 VAL 75 HG13 0.07 0.03 0.03 -0.04 0.97 1.05 1ik0A2 VAL 75 HG23 -0.10 -0.00 -0.08 -0.04 0.95 0.72 1ik0A2 SER 76 H -0.10 0.07 0.21 -0.55 8.46 8.09 1ik0A2 SER 76 HA -0.06 0.23 0.73 -0.75 4.49 4.64 1ik0A2 SER 76 HB2 -0.05 -0.01 0.16 -0.04 3.95 4.01 1ik0A2 SER 76 HB3 -0.05 0.11 0.05 -0.04 3.93 3.99 1ik0A2 ALA 77 H -0.06 0.16 0.15 -0.55 8.40 8.10 1ik0A2 ALA 77 HA -0.12 0.17 0.31 -0.75 4.34 3.95 1ik0A2 ALA 77 HB3 0.04 0.02 0.10 -0.04 1.41 1.52 1ik0A2 GLY 78 H -0.15 -0.16 -0.73 -0.55 8.43 6.85 1ik0A2 GLY 78 HA2 0.06 0.19 0.70 -0.51 4.01 4.45 1ik0A2 GLY 78 HA3 -0.04 -0.04 0.21 -0.51 4.01 3.63 1ik0A2 GLN 79 H -0.29 -0.02 -0.09 -0.55 8.47 7.53 1ik0A2 GLN 79 HA -0.10 0.10 0.66 -0.75 4.36 4.28 1ik0A2 GLN 79 HB2 -0.15 -0.20 0.25 -0.04 2.15 2.00 1ik0A2 GLN 79 HB3 -0.06 0.04 -0.00 -0.04 2.02 1.96 1ik0A2 GLN 79 HG2 -0.04 0.07 -0.01 -0.04 2.40 2.38 1ik0A2 GLN 79 HG3 -0.08 -0.11 0.01 -0.04 2.39 2.16 1ik0A2 GLN 79 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.90 1ik0A2 GLN 79 HE22 -0.05 0.04 0.04 -0.04 7.69 7.68 1ik0A2 PHE 80 H 0.08 0.24 0.16 -0.55 8.34 8.27 1ik0A2 PHE 80 HA -0.02 0.14 0.81 -0.75 4.62 4.79 1ik0A2 PHE 80 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.15 1ik0A2 PHE 80 HB3 -0.15 -0.22 -0.03 -0.04 3.06 2.63 1ik0A2 PHE 80 HD2 -0.06 -0.06 -0.11 -0.04 7.28 7.00 1ik0A2 PHE 80 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.29 1ik0A2 PHE 80 HZ 0.02 0.06 0.01 -0.04 7.32 7.36 1ik0A2 SER 81 H 0.04 0.06 0.15 -0.55 8.46 8.17 1ik0A2 SER 81 HA 0.26 0.26 0.87 -0.75 4.49 5.12 1ik0A2 SER 81 HB2 -0.06 -0.01 -0.00 -0.04 3.95 3.83 1ik0A2 SER 81 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.90 1ik0A2 SER 82 H -0.16 -0.02 0.16 -0.55 8.46 7.89 1ik0A2 SER 82 HA -0.31 0.23 0.91 -0.75 4.49 4.56 1ik0A2 SER 82 HB2 -0.10 -0.03 -0.00 -0.04 3.95 3.78 1ik0A2 SER 82 HB3 -0.10 0.09 0.03 -0.04 3.93 3.92 1ik0A2 LEU 83 H -0.36 -0.03 -0.04 -0.55 8.37 7.39 1ik0A2 LEU 83 HA -0.45 0.20 0.58 -0.75 4.35 3.92 1ik0A2 LEU 83 HB2 -0.55 0.01 0.02 -0.04 1.64 1.07 1ik0A2 LEU 83 HB3 -1.07 0.09 0.13 -0.04 1.64 0.76 1ik0A2 LEU 83 HG -0.14 -0.19 -0.00 -0.04 1.64 1.26 1ik0A2 LEU 83 HD13 -0.82 0.04 -0.04 -0.04 0.93 0.07 1ik0A2 LEU 83 HD23 -0.34 -0.00 -0.18 -0.04 0.89 0.33 1ik0A2 HIS 84 H -0.61 0.05 -0.89 -0.55 8.41 6.41 1ik0A2 HIS 84 HA -0.13 0.11 0.40 -0.75 4.63 4.26 1ik0A2 HIS 84 HB2 -0.05 -0.03 -0.05 -0.04 3.26 3.10 1ik0A2 HIS 84 HB3 -0.05 0.02 -0.02 -0.04 3.20 3.10 1ik0A2 HIS 84 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.87 1ik0A2 HIS 84 HE1 0.04 0.28 -0.20 -0.04 7.75 7.82 1ik0A2 VAL 85 H -0.06 0.05 -0.11 -0.55 8.24 7.56 1ik0A2 VAL 85 HA -0.00 0.09 0.48 -0.75 4.13 3.95 1ik0A2 VAL 85 HB 0.01 -0.01 0.04 -0.04 2.12 2.12 1ik0A2 VAL 85 HG13 -0.03 -0.01 0.00 -0.04 0.97 0.90 1ik0A2 VAL 85 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.76 1ik0A2 ARG 86 H 0.01 0.10 0.05 -0.55 8.46 8.07 1ik0A2 ARG 86 HA 0.04 0.21 0.64 -0.75 4.34 4.48 1ik0A2 ARG 86 HB2 0.04 -0.06 0.20 -0.04 1.90 2.04 1ik0A2 ARG 86 HB3 0.09 0.02 0.13 -0.04 1.80 1.99 1ik0A2 ARG 86 HG2 0.01 0.08 -0.05 -0.04 1.67 1.67 1ik0A2 ARG 86 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 1ik0A2 ARG 86 HD2 0.03 -0.03 0.04 -0.04 3.22 3.21 1ik0A2 ARG 86 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 1ik0A2 ASP 87 H 0.14 0.33 -0.26 -0.55 8.40 8.07 1ik0A2 ASP 87 HA 0.11 0.07 0.51 -0.75 4.63 4.57 1ik0A2 ASP 87 HB2 0.25 0.07 0.00 -0.04 2.71 3.00 1ik0A2 ASP 87 HB3 0.15 -0.04 0.08 -0.04 2.70 2.84 1ik0A2 THR 88 H 0.09 0.06 0.14 -0.55 8.28 8.01 1ik0A2 THR 88 HA -0.02 0.16 0.67 -0.75 4.39 4.45 1ik0A2 THR 88 HB -0.04 0.04 0.10 -0.04 4.32 4.38 1ik0A2 THR 88 HG23 0.02 0.00 0.00 -0.04 1.22 1.20 1ik0A2 LYS 89 H -0.25 0.11 0.14 -0.55 8.42 7.86 1ik0A2 LYS 89 HA -0.29 0.17 0.65 -0.75 4.32 4.09 1ik0A2 LYS 89 HB2 -0.36 -0.03 0.02 -0.04 1.87 1.46 1ik0A2 LYS 89 HB3 -0.40 -0.02 -0.16 -0.04 1.79 1.16 1ik0A2 LYS 89 HG2 -1.61 -0.01 -0.28 -0.04 1.46 -0.48 1ik0A2 LYS 89 HG3 -1.16 0.00 -0.07 -0.04 1.46 0.19 1ik0A2 LYS 89 HD2 -0.51 -0.01 -0.06 -0.04 1.69 1.06 1ik0A2 LYS 89 HD3 -0.61 0.01 -0.17 -0.04 1.68 0.88 1ik0A2 LYS 89 HE2 -1.31 0.01 -0.08 -0.04 2.99 1.57 1ik0A2 LYS 89 HE3 -1.41 0.02 -0.05 -0.04 2.99 1.51 1ik0A2 ILE 90 H -0.11 0.84 0.36 -0.55 8.25 8.79 1ik0A2 ILE 90 HA -0.04 0.17 0.83 -0.75 4.18 4.39 1ik0A2 ILE 90 HB 0.03 -0.06 0.07 -0.04 1.89 1.88 1ik0A2 ILE 90 HG12 0.08 0.14 -0.08 -0.04 1.49 1.58 1ik0A2 ILE 90 HG13 0.10 -0.05 -0.22 -0.04 1.21 0.99 1ik0A2 ILE 90 HG23 0.01 0.04 -0.22 -0.04 0.93 0.72 1ik0A2 ILE 90 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.84 1ik0A2 GLU 91 H -0.01 0.15 0.15 -0.55 8.60 8.34 1ik0A2 GLU 91 HA -0.03 0.25 0.52 -0.75 4.29 4.28 1ik0A2 GLU 91 HB2 0.00 -0.05 0.15 -0.04 2.09 2.16 1ik0A2 GLU 91 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.97 1ik0A2 GLU 91 HG2 -0.03 0.14 0.01 -0.04 2.34 2.42 1ik0A2 GLU 91 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.34 1ik0A2 VAL 92 H -0.01 0.51 0.25 -0.55 8.24 8.44 1ik0A2 VAL 92 HA 0.05 0.09 0.36 -0.75 4.13 3.87 1ik0A2 VAL 92 HB 0.00 -0.09 0.13 -0.04 2.12 2.12 1ik0A2 VAL 92 HG13 0.04 0.01 -0.10 -0.04 0.97 0.87 1ik0A2 VAL 92 HG23 -0.06 0.09 -0.10 -0.04 0.95 0.84 1ik0A2 ALA 93 H 0.02 0.11 -0.15 -0.55 8.40 7.83 1ik0A2 ALA 93 HA 0.04 0.08 0.35 -0.75 4.34 4.05 1ik0A2 ALA 93 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1ik0A2 GLN 94 H 0.04 0.12 -0.42 -0.55 8.47 7.66 1ik0A2 GLN 94 HA 0.02 0.10 0.47 -0.75 4.36 4.20 1ik0A2 GLN 94 HB2 0.05 0.08 0.08 -0.04 2.15 2.32 1ik0A2 GLN 94 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 1ik0A2 GLN 94 HG2 0.01 0.06 0.01 -0.04 2.40 2.43 1ik0A2 GLN 94 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.28 1ik0A2 GLN 94 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1ik0A2 GLN 94 HE22 -0.00 0.03 0.03 -0.04 7.69 7.70 1ik0A2 PHE 95 H 0.18 0.43 -0.12 -0.55 8.34 8.27 1ik0A2 PHE 95 HA -0.01 0.01 0.35 -0.75 4.62 4.22 1ik0A2 PHE 95 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.10 1ik0A2 PHE 95 HB3 -0.01 0.02 0.13 -0.04 3.06 3.16 1ik0A2 PHE 95 HD2 0.00 0.01 -0.22 -0.04 7.28 7.03 1ik0A2 PHE 95 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.26 1ik0A2 PHE 95 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.20 1ik0A2 VAL 96 H 0.22 0.65 -0.09 -0.55 8.24 8.47 1ik0A2 VAL 96 HA 0.05 0.01 0.37 -0.75 4.13 3.80 1ik0A2 VAL 96 HB 0.06 0.09 0.06 -0.04 2.12 2.29 1ik0A2 VAL 96 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1ik0A2 VAL 96 HG23 0.17 0.04 -0.02 -0.04 0.95 1.10 1ik0A2 LYS 97 H 0.01 0.40 -0.24 -0.55 8.42 8.04 1ik0A2 LYS 97 HA -0.02 0.02 0.39 -0.75 4.32 3.95 1ik0A2 LYS 97 HB2 -0.01 0.06 0.21 -0.04 1.87 2.09 1ik0A2 LYS 97 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1ik0A2 LYS 97 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1ik0A2 LYS 97 HG3 0.01 0.14 0.15 -0.04 1.46 1.72 1ik0A2 LYS 97 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1ik0A2 LYS 97 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1ik0A2 LYS 97 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1ik0A2 LYS 97 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1ik0A2 ASP 98 H -0.07 0.68 -0.14 -0.55 8.40 8.32 1ik0A2 ASP 98 HA -0.03 -0.00 0.40 -0.75 4.63 4.24 1ik0A2 ASP 98 HB2 -0.20 0.11 0.17 -0.04 2.71 2.74 1ik0A2 ASP 98 HB3 -0.08 -0.07 0.02 -0.04 2.70 2.53 1ik0A2 LEU 99 H -0.26 0.57 -0.24 -0.55 8.37 7.89 1ik0A2 LEU 99 HA -0.19 -0.06 0.39 -0.75 4.35 3.74 1ik0A2 LEU 99 HB2 -0.53 0.02 0.08 -0.04 1.64 1.18 1ik0A2 LEU 99 HB3 -0.19 0.17 0.14 -0.04 1.64 1.73 1ik0A2 LEU 99 HG -0.14 -0.03 -0.22 -0.04 1.64 1.21 1ik0A2 LEU 99 HD13 -0.28 -0.03 -0.02 -0.04 0.93 0.56 1ik0A2 LEU 99 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.70 1ik0A2 LEU 100 H -0.07 0.60 -0.22 -0.55 8.37 8.13 1ik0A2 LEU 100 HA -0.03 -0.06 0.38 -0.75 4.35 3.88 1ik0A2 LEU 100 HB2 -0.02 0.02 0.09 -0.04 1.64 1.68 1ik0A2 LEU 100 HB3 -0.03 0.20 0.18 -0.04 1.64 1.95 1ik0A2 LEU 100 HG -0.02 -0.01 -0.23 -0.04 1.64 1.33 1ik0A2 LEU 100 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.89 1ik0A2 LEU 100 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1ik0A2 LEU 101 H -0.03 0.46 -0.20 -0.55 8.37 8.05 1ik0A2 LEU 101 HA -0.06 0.02 0.41 -0.75 4.35 3.96 1ik0A2 LEU 101 HB2 -0.06 0.15 0.17 -0.04 1.64 1.85 1ik0A2 LEU 101 HB3 -0.16 -0.04 0.00 -0.04 1.64 1.40 1ik0A2 LEU 101 HG -0.05 -0.01 0.03 -0.04 1.64 1.57 1ik0A2 LEU 101 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.84 1ik0A2 LEU 101 HD23 -0.03 0.05 0.01 -0.04 0.89 0.87 1ik0A2 HIS 102 H 0.06 0.37 -0.21 -0.55 8.41 8.08 1ik0A2 HIS 102 HA -0.05 0.03 0.50 -0.75 4.63 4.35 1ik0A2 HIS 102 HB2 -0.14 0.13 0.17 -0.04 3.26 3.38 1ik0A2 HIS 102 HB3 -0.11 -0.07 -0.00 -0.04 3.20 2.98 1ik0A2 HIS 102 HD2 -0.06 -0.00 -0.02 -0.04 6.97 6.85 1ik0A2 HIS 102 HE1 -0.06 -0.00 0.02 -0.04 7.75 7.66 1ik0A2 LEU 103 H -0.00 0.63 -0.04 -0.55 8.37 8.41 1ik0A2 LEU 103 HA 0.01 -0.03 0.41 -0.75 4.35 3.98 1ik0A2 LEU 103 HB2 -0.02 0.09 0.16 -0.04 1.64 1.83 1ik0A2 LEU 103 HB3 0.01 -0.04 0.00 -0.04 1.64 1.56 1ik0A2 LEU 103 HG -0.09 0.23 0.03 -0.04 1.64 1.76 1ik0A2 LEU 103 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 1ik0A2 LEU 103 HD23 -0.19 -0.03 -0.03 -0.04 0.89 0.60 1ik0A2 LYS 104 H 0.00 0.53 -0.09 -0.55 8.42 8.31 1ik0A2 LYS 104 HA 0.07 0.01 0.44 -0.75 4.32 4.08 1ik0A2 LYS 104 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 1ik0A2 LYS 104 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 1ik0A2 LYS 104 HG2 -0.02 0.18 0.16 -0.04 1.46 1.74 1ik0A2 LYS 104 HG3 -0.01 -0.02 -0.14 -0.04 1.46 1.26 1ik0A2 LYS 104 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 1ik0A2 LYS 104 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1ik0A2 LYS 104 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1ik0A2 LYS 104 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1ik0A2 LYS 105 H -0.01 0.35 -0.41 -0.55 8.42 7.80 1ik0A2 LYS 105 HA -0.00 0.02 0.45 -0.75 4.32 4.04 1ik0A2 LYS 105 HB2 -0.12 0.20 0.19 -0.04 1.87 2.10 1ik0A2 LYS 105 HB3 -0.07 0.04 0.21 -0.04 1.79 1.93 1ik0A2 LYS 105 HG2 -0.05 -0.05 -0.15 -0.04 1.46 1.17 1ik0A2 LYS 105 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.40 1ik0A2 LYS 105 HD2 -0.21 0.02 -0.01 -0.04 1.69 1.44 1ik0A2 LYS 105 HD3 -0.12 -0.01 -0.01 -0.04 1.68 1.50 1ik0A2 LYS 105 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1ik0A2 LYS 105 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1ik0A2 LEU 106 H 0.02 0.54 -0.06 -0.55 8.37 8.33 1ik0A2 LEU 106 HA -0.07 0.00 0.44 -0.75 4.35 3.97 1ik0A2 LEU 106 HB2 0.05 0.13 0.15 -0.04 1.64 1.93 1ik0A2 LEU 106 HB3 -0.10 0.04 0.02 -0.04 1.64 1.56 1ik0A2 LEU 106 HG 0.05 -0.07 0.09 -0.04 1.64 1.67 1ik0A2 LEU 106 HD13 -0.03 0.04 0.10 -0.04 0.93 0.99 1ik0A2 LEU 106 HD23 0.03 0.08 0.06 -0.04 0.89 1.02 1ik0A2 PHE 107 H 0.18 0.31 -0.51 -0.55 8.34 7.76 1ik0A2 PHE 107 HA 0.01 -0.04 0.34 -0.75 4.62 4.18 1ik0A2 PHE 107 HB2 0.14 -0.02 0.09 -0.04 3.15 3.32 1ik0A2 PHE 107 HB3 0.05 0.23 0.12 -0.04 3.06 3.42 1ik0A2 PHE 107 HD2 0.23 0.00 -0.07 -0.04 7.28 7.40 1ik0A2 PHE 107 HE2 0.10 -0.02 -0.02 -0.04 7.38 7.40 1ik0A2 PHE 107 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.33 1ik0A2 ARG 108 H 0.09 0.39 -0.25 -0.55 8.46 8.14 1ik0A2 ARG 108 HA -0.08 0.02 0.39 -0.75 4.34 3.92 1ik0A2 ARG 108 HB2 -0.01 0.19 0.18 -0.04 1.90 2.21 1ik0A2 ARG 108 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 1ik0A2 ARG 108 HG2 0.09 -0.04 0.05 -0.04 1.67 1.73 1ik0A2 ARG 108 HG3 0.12 0.13 0.12 -0.04 1.67 1.99 1ik0A2 ARG 108 HD2 0.01 0.00 0.06 -0.04 3.22 3.25 1ik0A2 ARG 108 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1ik0A2 GLU 109 H -0.13 0.27 -0.30 -0.55 8.60 7.89 1ik0A2 GLU 109 HA -0.11 0.10 0.58 -0.75 4.29 4.10 1ik0A2 GLU 109 HB2 -0.15 0.05 0.17 -0.04 2.09 2.12 1ik0A2 GLU 109 HB3 -0.11 -0.06 0.12 -0.04 1.99 1.89 1ik0A2 GLU 109 HG2 -0.07 0.01 0.02 -0.04 2.34 2.26 1ik0A2 GLU 109 HG3 -0.07 0.06 0.01 -0.04 2.34 2.29 1ik0A2 GLY 110 H -0.38 0.37 -0.38 -0.55 8.43 7.49 1ik0A2 GLY 110 HA2 -0.52 -0.01 0.31 -0.51 4.01 3.28 1ik0A2 GLY 110 HA3 -0.22 0.06 0.42 -0.51 4.01 3.76 1ik0A2 ARG 111 H -0.39 0.12 -0.63 -0.55 8.46 7.00 1ik0A2 ARG 111 HA -0.17 0.12 0.70 -0.75 4.34 4.24 1ik0A2 ARG 111 HB2 -0.15 -0.02 0.12 -0.04 1.90 1.81 1ik0A2 ARG 111 HB3 -0.08 -0.10 -0.02 -0.04 1.80 1.56 1ik0A2 ARG 111 HG2 -0.08 0.03 -0.08 -0.04 1.67 1.51 1ik0A2 ARG 111 HG3 -0.12 0.19 -0.10 -0.04 1.67 1.60 1ik0A2 ARG 111 HD2 -0.04 -0.06 -0.01 -0.04 3.22 3.08 1ik0A2 ARG 111 HD3 -0.05 0.05 0.00 -0.04 3.22 3.18 1ik0A2 PHE 112 H 0.02 0.29 0.11 -0.55 8.34 8.22 1ik0A2 PHE 112 HA 0.11 0.14 0.68 -0.75 4.62 4.79 1ik0A2 PHE 112 HB2 0.08 0.01 0.10 -0.04 3.15 3.30 1ik0A2 PHE 112 HB3 0.15 0.02 -0.05 -0.04 3.06 3.14 1ik0A2 PHE 112 HD2 0.10 0.02 -0.05 -0.04 7.28 7.31 1ik0A2 PHE 112 HE2 0.15 0.05 -0.02 -0.04 7.38 7.52 1ik0A2 PHE 112 HZ 0.00 0.08 0.02 -0.04 7.32 7.38 1ik0A2 ASN 113 H 0.22 0.30 0.07 -0.55 8.53 8.58 1ik0A2 ASN 113 HA 0.16 0.02 0.22 -0.75 4.76 4.41 1ik0A2 ASN 113 HB2 0.17 -0.03 -0.13 -0.04 2.88 2.85 1ik0A2 ASN 113 HB3 0.13 0.19 0.02 -0.04 2.79 3.08 1ik0A2 ASN 113 HD21 0.05 0.01 0.04 -0.04 7.03 7.08 1ik0A2 ASN 113 HD22 0.05 -0.01 0.05 -0.04 7.74 7.80