============================================================================= 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 -13.409 2.756 -1.541 -99.200 -91.000 TRP6 35 1.020 -15.431 3.041 -2.793 -99.200 -91.000 TYR 44 0.840 5.046 4.700 -1.417 -99.200 -91.000 PHE 70 1.000 8.093 5.247 1.352 -99.200 -91.000 HIS 73 0.900 -1.581 12.153 3.788 -99.200 -91.000 PHE 80 1.000 -12.776 7.888 3.549 -99.200 -91.000 HIS 84 0.900 -12.281 13.284 -3.321 -99.200 -91.000 PHE 95 1.000 -4.470 -1.459 -2.648 -99.200 -91.000 HIS 102 0.900 1.943 1.004 -10.800 -99.200 -91.000 PHE 107 1.000 16.105 -0.301 -6.658 -99.200 -91.000 PHE 112 1.000 13.674 5.374 -4.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ik0A3 MET 1 HA -0.01 -0.01 0.13 -0.75 4.52 3.87 1ik0A3 MET 1 HB2 -0.01 -0.03 0.01 -0.04 2.15 2.08 1ik0A3 MET 1 HB3 -0.01 -0.01 0.12 -0.04 2.03 2.09 1ik0A3 MET 1 HG2 -0.01 -0.02 0.02 -0.04 2.63 2.59 1ik0A3 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.56 1ik0A3 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 1ik0A3 GLY 2 H -0.01 0.12 0.08 -0.55 8.43 8.07 1ik0A3 GLY 2 HA2 -0.02 0.02 0.44 -0.51 4.01 3.95 1ik0A3 GLY 2 HA3 -0.02 -0.04 0.35 -0.51 4.01 3.79 1ik0A3 PRO 3 HA -0.03 0.01 0.31 -0.51 4.44 4.22 1ik0A3 PRO 3 HB2 -0.06 0.08 -0.04 -0.04 2.28 2.22 1ik0A3 PRO 3 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.04 1ik0A3 PRO 3 HG2 -0.04 0.02 0.06 -0.04 2.03 2.03 1ik0A3 PRO 3 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1ik0A3 PRO 3 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 1ik0A3 PRO 3 HD3 -0.02 0.14 0.20 -0.04 3.65 3.92 1ik0A3 VAL 4 H -0.05 0.03 0.13 -0.55 8.24 7.80 1ik0A3 VAL 4 HA -0.03 0.18 0.55 -0.75 4.13 4.07 1ik0A3 VAL 4 HB -0.03 -0.04 0.03 -0.04 2.12 2.04 1ik0A3 VAL 4 HG13 -0.02 0.00 0.00 -0.04 0.97 0.91 1ik0A3 VAL 4 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.81 1ik0A3 PRO 5 HA -0.08 0.19 0.39 -0.51 4.44 4.43 1ik0A3 PRO 5 HB2 -0.09 -0.14 0.07 -0.04 2.28 2.08 1ik0A3 PRO 5 HB3 -0.04 0.12 0.14 -0.04 2.02 2.19 1ik0A3 PRO 5 HG2 -0.04 -0.12 0.09 -0.04 2.03 1.91 1ik0A3 PRO 5 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 1ik0A3 PRO 5 HD2 -0.03 0.04 0.22 -0.04 3.68 3.86 1ik0A3 PRO 5 HD3 -0.03 0.30 0.21 -0.04 3.65 4.09 1ik0A3 PRO 6 HA -0.16 0.12 0.36 -0.51 4.44 4.24 1ik0A3 PRO 6 HB2 -0.34 0.02 0.02 -0.04 2.28 1.93 1ik0A3 PRO 6 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 1ik0A3 PRO 6 HG2 -0.03 0.06 0.14 -0.04 2.03 2.16 1ik0A3 PRO 6 HG3 -0.04 0.11 0.12 -0.04 2.03 2.18 1ik0A3 PRO 6 HD2 -0.09 0.11 0.25 -0.04 3.68 3.91 1ik0A3 PRO 6 HD3 -0.09 0.24 0.21 -0.04 3.65 3.97 1ik0A3 SER 7 H -0.50 0.19 -0.13 -0.55 8.46 7.48 1ik0A3 SER 7 HA -1.08 0.06 0.37 -0.75 4.49 3.08 1ik0A3 SER 7 HB2 0.14 0.06 0.04 -0.04 3.95 4.14 1ik0A3 SER 7 HB3 -0.39 0.07 0.11 -0.04 3.93 3.67 1ik0A3 THR 8 H -0.12 0.13 -0.38 -0.55 8.28 7.36 1ik0A3 THR 8 HA -0.00 0.06 0.44 -0.75 4.39 4.13 1ik0A3 THR 8 HB -0.04 0.14 0.05 -0.04 4.32 4.43 1ik0A3 THR 8 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1ik0A3 ALA 9 H -0.06 0.50 -0.21 -0.55 8.40 8.09 1ik0A3 ALA 9 HA 0.03 0.03 0.37 -0.75 4.34 4.02 1ik0A3 ALA 9 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 1ik0A3 LEU 10 H 0.07 0.60 -0.21 -0.55 8.37 8.29 1ik0A3 LEU 10 HA 0.16 -0.01 0.37 -0.75 4.35 4.11 1ik0A3 LEU 10 HB2 0.22 0.02 0.08 -0.04 1.64 1.91 1ik0A3 LEU 10 HB3 0.19 0.12 0.12 -0.04 1.64 2.03 1ik0A3 LEU 10 HG 0.14 -0.05 -0.19 -0.04 1.64 1.49 1ik0A3 LEU 10 HD13 0.18 -0.02 0.01 -0.04 0.93 1.05 1ik0A3 LEU 10 HD23 0.49 0.06 -0.05 -0.04 0.89 1.35 1ik0A3 ARG 11 H 0.02 0.50 -0.15 -0.55 8.46 8.28 1ik0A3 ARG 11 HA -0.10 -0.01 0.39 -0.75 4.34 3.88 1ik0A3 ARG 11 HB2 -0.04 0.11 0.16 -0.04 1.90 2.10 1ik0A3 ARG 11 HB3 -0.10 -0.03 0.03 -0.04 1.80 1.66 1ik0A3 ARG 11 HG2 -0.48 -0.04 0.04 -0.04 1.67 1.15 1ik0A3 ARG 11 HG3 -0.11 0.14 0.12 -0.04 1.67 1.78 1ik0A3 ARG 11 HD2 -0.13 -0.02 0.00 -0.04 3.22 3.03 1ik0A3 ARG 11 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.02 1ik0A3 GLU 12 H 0.01 0.52 -0.26 -0.55 8.60 8.33 1ik0A3 GLU 12 HA 0.00 0.01 0.40 -0.75 4.29 3.95 1ik0A3 GLU 12 HB2 0.03 0.11 0.16 -0.04 2.09 2.36 1ik0A3 GLU 12 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1ik0A3 GLU 12 HG2 0.00 0.09 0.08 -0.04 2.34 2.47 1ik0A3 GLU 12 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.24 1ik0A3 LEU 13 H 0.07 0.61 -0.21 -0.55 8.37 8.29 1ik0A3 LEU 13 HA 0.06 -0.00 0.45 -0.75 4.35 4.10 1ik0A3 LEU 13 HB2 0.15 0.04 0.07 -0.04 1.64 1.86 1ik0A3 LEU 13 HB3 0.10 0.08 0.16 -0.04 1.64 1.94 1ik0A3 LEU 13 HG 0.06 -0.03 -0.23 -0.04 1.64 1.40 1ik0A3 LEU 13 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 1ik0A3 LEU 13 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.87 1ik0A3 ILE 14 H 0.03 0.80 -0.03 -0.55 8.25 8.50 1ik0A3 ILE 14 HA 0.01 -0.03 0.40 -0.75 4.18 3.80 1ik0A3 ILE 14 HB -0.03 0.10 0.16 -0.04 1.89 2.07 1ik0A3 ILE 14 HG12 0.01 -0.08 -0.02 -0.04 1.49 1.35 1ik0A3 ILE 14 HG13 0.03 0.13 0.02 -0.04 1.21 1.36 1ik0A3 ILE 14 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1ik0A3 ILE 14 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 1ik0A3 GLU 15 H -0.01 0.58 -0.14 -0.55 8.60 8.48 1ik0A3 GLU 15 HA -0.01 0.00 0.39 -0.75 4.29 3.92 1ik0A3 GLU 15 HB2 -0.01 0.12 0.13 -0.04 2.09 2.30 1ik0A3 GLU 15 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1ik0A3 GLU 15 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 1ik0A3 GLU 15 HG3 -0.04 0.15 0.11 -0.04 2.34 2.52 1ik0A3 GLU 16 H 0.01 0.42 -0.31 -0.55 8.60 8.17 1ik0A3 GLU 16 HA 0.01 0.02 0.48 -0.75 4.29 4.05 1ik0A3 GLU 16 HB2 0.02 0.09 0.13 -0.04 2.09 2.28 1ik0A3 GLU 16 HB3 0.03 0.06 0.14 -0.04 1.99 2.18 1ik0A3 GLU 16 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.14 1ik0A3 GLU 16 HG3 0.02 -0.02 0.05 -0.04 2.34 2.34 1ik0A3 LEU 17 H 0.02 0.68 -0.05 -0.55 8.37 8.47 1ik0A3 LEU 17 HA 0.02 -0.02 0.39 -0.75 4.35 4.00 1ik0A3 LEU 17 HB2 0.01 0.10 0.17 -0.04 1.64 1.88 1ik0A3 LEU 17 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 1ik0A3 LEU 17 HG 0.03 0.19 0.08 -0.04 1.64 1.90 1ik0A3 LEU 17 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1ik0A3 LEU 17 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1ik0A3 VAL 18 H 0.00 0.55 -0.19 -0.55 8.24 8.06 1ik0A3 VAL 18 HA 0.00 0.01 0.41 -0.75 4.13 3.79 1ik0A3 VAL 18 HB -0.00 0.13 0.13 -0.04 2.12 2.33 1ik0A3 VAL 18 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1ik0A3 VAL 18 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1ik0A3 ASN 19 H 0.00 0.45 -0.22 -0.55 8.53 8.22 1ik0A3 ASN 19 HA 0.00 0.00 0.42 -0.75 4.76 4.43 1ik0A3 ASN 19 HB2 0.01 0.11 0.22 -0.04 2.88 3.18 1ik0A3 ASN 19 HB3 0.00 -0.06 0.02 -0.04 2.79 2.72 1ik0A3 ASN 19 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.88 1ik0A3 ASN 19 HD22 -0.00 -0.08 -0.05 -0.04 7.74 7.58 1ik0A3 ILE 20 H 0.01 0.53 -0.14 -0.55 8.25 8.11 1ik0A3 ILE 20 HA 0.01 0.06 0.52 -0.75 4.18 4.02 1ik0A3 ILE 20 HB 0.01 -0.06 0.10 -0.04 1.89 1.91 1ik0A3 ILE 20 HG12 0.02 0.24 0.20 -0.04 1.49 1.91 1ik0A3 ILE 20 HG13 0.02 0.03 -0.11 -0.04 1.21 1.10 1ik0A3 ILE 20 HG23 0.01 0.02 0.04 -0.04 0.93 0.97 1ik0A3 ILE 20 HD13 0.02 -0.04 0.01 -0.04 0.88 0.82 1ik0A3 THR 21 H 0.01 0.34 -0.35 -0.55 8.28 7.73 1ik0A3 THR 21 HA 0.01 0.10 0.78 -0.75 4.39 4.52 1ik0A3 THR 21 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1ik0A3 THR 21 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1ik0A3 GLN 22 H 0.01 0.43 -0.04 -0.55 8.47 8.32 1ik0A3 GLN 22 HA 0.00 0.09 0.64 -0.75 4.36 4.34 1ik0A3 GLN 22 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 1ik0A3 GLN 22 HB3 0.00 -0.05 0.03 -0.04 2.02 1.96 1ik0A3 GLN 22 HG2 0.00 0.02 0.05 -0.04 2.40 2.43 1ik0A3 GLN 22 HG3 -0.00 -0.07 -0.00 -0.04 2.39 2.28 1ik0A3 GLN 22 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.83 1ik0A3 GLN 22 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 1ik0A3 ASN 23 H 0.00 0.23 -0.17 -0.55 8.53 8.05 1ik0A3 ASN 23 HA 0.00 0.15 0.65 -0.75 4.76 4.80 1ik0A3 ASN 23 HB2 0.00 0.08 0.06 -0.04 2.88 2.98 1ik0A3 ASN 23 HB3 0.00 -0.06 0.13 -0.04 2.79 2.83 1ik0A3 ASN 23 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 1ik0A3 ASN 23 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.62 1ik0A3 GLN 24 H 0.00 0.09 -0.68 -0.55 8.47 7.34 1ik0A3 GLN 24 HA 0.00 -0.01 0.55 -0.75 4.36 4.15 1ik0A3 GLN 24 HB2 0.01 -0.01 -0.04 -0.04 2.15 2.07 1ik0A3 GLN 24 HB3 0.01 0.25 0.13 -0.04 2.02 2.36 1ik0A3 GLN 24 HG2 0.01 0.23 0.02 -0.04 2.40 2.62 1ik0A3 GLN 24 HG3 0.01 0.06 -0.33 -0.04 2.39 2.08 1ik0A3 GLN 24 HE21 0.01 0.06 0.00 -0.04 6.97 7.01 1ik0A3 GLN 24 HE22 0.02 -0.16 0.05 -0.04 7.69 7.55 1ik0A3 LYS 25 H 0.00 0.06 0.11 -0.55 8.42 8.04 1ik0A3 LYS 25 HA 0.00 0.14 0.58 -0.75 4.32 4.30 1ik0A3 LYS 25 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 1ik0A3 LYS 25 HB3 0.00 -0.15 0.24 -0.04 1.79 1.84 1ik0A3 LYS 25 HG2 -0.00 0.01 -0.16 -0.04 1.46 1.27 1ik0A3 LYS 25 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 1ik0A3 LYS 25 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1ik0A3 LYS 25 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1ik0A3 LYS 25 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1ik0A3 LYS 25 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1ik0A3 ALA 26 H 0.00 0.02 0.11 -0.55 8.40 7.99 1ik0A3 ALA 26 HA -0.00 0.12 0.57 -0.75 4.34 4.27 1ik0A3 ALA 26 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1ik0A3 PRO 27 HA 0.00 0.00 0.33 -0.51 4.44 4.27 1ik0A3 PRO 27 HB2 -0.00 0.13 0.06 -0.04 2.28 2.43 1ik0A3 PRO 27 HB3 0.00 -0.13 0.16 -0.04 2.02 2.01 1ik0A3 PRO 27 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 1ik0A3 PRO 27 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 1ik0A3 PRO 27 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1ik0A3 PRO 27 HD3 -0.00 0.19 0.20 -0.04 3.65 4.00 1ik0A3 LEU 28 H 0.01 0.03 0.15 -0.55 8.37 8.02 1ik0A3 LEU 28 HA 0.00 0.14 0.42 -0.75 4.35 4.16 1ik0A3 LEU 28 HB2 0.01 -0.15 0.10 -0.04 1.64 1.55 1ik0A3 LEU 28 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.52 1ik0A3 LEU 28 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 1ik0A3 LEU 28 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1ik0A3 LEU 28 HD23 0.01 0.05 0.03 -0.04 0.89 0.94 1ik0A3 CYS 29 H -0.00 -0.06 -0.07 -0.55 8.50 7.82 1ik0A3 CYS 29 HA -0.01 0.19 0.57 -0.75 4.58 4.58 1ik0A3 CYS 29 HB2 -0.02 -0.05 0.08 -0.04 2.97 2.93 1ik0A3 CYS 29 HB3 -0.02 -0.02 0.07 -0.04 2.97 2.96 1ik0A3 ASN 30 H -0.01 0.17 0.08 -0.55 8.53 8.22 1ik0A3 ASN 30 HA -0.01 0.18 0.36 -0.75 4.76 4.53 1ik0A3 ASN 30 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.93 1ik0A3 ASN 30 HB3 -0.01 0.05 0.20 -0.04 2.79 2.99 1ik0A3 ASN 30 HD21 -0.01 0.00 0.06 -0.04 7.03 7.05 1ik0A3 ASN 30 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 1ik0A3 GLY 31 H -0.01 0.68 -0.87 -0.55 8.43 7.68 1ik0A3 GLY 31 HA2 -0.02 -0.06 0.27 -0.51 4.01 3.70 1ik0A3 GLY 31 HA3 -0.02 0.15 0.53 -0.51 4.01 4.16 1ik0A3 SER 32 H -0.03 -0.14 -0.37 -0.55 8.46 7.38 1ik0A3 SER 32 HA -0.05 0.14 0.35 -0.75 4.49 4.17 1ik0A3 SER 32 HB2 -0.04 -0.13 0.01 -0.04 3.95 3.74 1ik0A3 SER 32 HB3 -0.05 0.17 0.03 -0.04 3.93 4.03 1ik0A3 MET 33 H -0.09 0.17 0.17 -0.55 8.47 8.16 1ik0A3 MET 33 HA -0.08 0.12 0.84 -0.75 4.52 4.64 1ik0A3 MET 33 HB2 -0.19 -0.01 -0.03 -0.04 2.15 1.88 1ik0A3 MET 33 HB3 -0.15 -0.01 -0.17 -0.04 2.03 1.66 1ik0A3 MET 33 HG2 -0.08 0.03 -0.15 -0.04 2.63 2.40 1ik0A3 MET 33 HG3 -0.10 0.02 -0.10 -0.04 2.56 2.33 1ik0A3 MET 33 HE3 -0.07 -0.02 -0.19 -0.04 2.10 1.78 1ik0A3 VAL 34 H -0.11 0.73 0.29 -0.55 8.24 8.60 1ik0A3 VAL 34 HA -0.19 0.23 0.82 -0.75 4.13 4.24 1ik0A3 VAL 34 HB -0.24 0.06 -0.07 -0.04 2.12 1.83 1ik0A3 VAL 34 HG13 -0.22 0.01 -0.28 -0.04 0.97 0.44 1ik0A3 VAL 34 HG23 -0.17 -0.03 -0.19 -0.04 0.95 0.52 1ik0A3 TRP 35 H 0.13 0.19 0.11 -0.55 7.97 7.85 1ik0A3 TRP 35 HA 0.00 0.06 0.40 -0.75 4.62 4.32 1ik0A3 TRP 35 HB2 -0.01 -0.07 0.07 -0.04 3.23 3.18 1ik0A3 TRP 35 HB3 -0.01 0.12 -0.08 -0.04 3.23 3.22 1ik0A3 TRP 35 HD1 -0.07 0.02 0.08 -0.04 7.22 7.21 1ik0A3 TRP 35 HE1 -0.16 0.04 -0.01 -0.04 10.20 10.03 1ik0A3 TRP 35 HE3 -0.02 -0.01 -0.15 -0.04 7.59 7.37 1ik0A3 TRP 35 HZ2 -0.11 -0.01 -0.02 -0.04 7.44 7.26 1ik0A3 TRP 35 HZ3 -0.03 0.20 0.00 -0.04 7.13 7.27 1ik0A3 TRP 35 HH2 -0.05 -0.02 -0.02 -0.04 7.19 7.06 1ik0A3 SER 36 H 0.20 0.36 0.18 -0.55 8.46 8.65 1ik0A3 SER 36 HA 0.21 0.01 0.42 -0.75 4.49 4.38 1ik0A3 SER 36 HB2 0.07 -0.02 0.04 -0.04 3.95 4.00 1ik0A3 SER 36 HB3 0.09 0.04 0.08 -0.04 3.93 4.10 1ik0A3 ILE 37 H 0.08 0.15 0.14 -0.55 8.25 8.07 1ik0A3 ILE 37 HA 0.06 0.18 0.72 -0.75 4.18 4.39 1ik0A3 ILE 37 HB 0.03 -0.07 -0.03 -0.04 1.89 1.78 1ik0A3 ILE 37 HG12 0.22 0.08 -0.11 -0.04 1.49 1.63 1ik0A3 ILE 37 HG13 -0.03 -0.04 -0.28 -0.04 1.21 0.82 1ik0A3 ILE 37 HG23 0.13 0.06 -0.38 -0.04 0.93 0.70 1ik0A3 ILE 37 HD13 0.07 0.00 -0.27 -0.04 0.88 0.64 1ik0A3 ASN 38 H -0.01 0.14 0.08 -0.55 8.53 8.19 1ik0A3 ASN 38 HA -0.04 0.13 0.63 -0.75 4.76 4.72 1ik0A3 ASN 38 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.87 1ik0A3 ASN 38 HB3 -0.03 0.06 -0.06 -0.04 2.79 2.72 1ik0A3 ASN 38 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1ik0A3 ASN 38 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 1ik0A3 LEU 39 H -0.16 0.21 0.13 -0.55 8.37 8.00 1ik0A3 LEU 39 HA -0.29 -0.02 0.51 -0.75 4.35 3.80 1ik0A3 LEU 39 HB2 -0.83 0.03 0.18 -0.04 1.64 0.97 1ik0A3 LEU 39 HB3 -1.75 0.02 0.00 -0.04 1.64 -0.13 1ik0A3 LEU 39 HG -0.48 0.07 -0.04 -0.04 1.64 1.14 1ik0A3 LEU 39 HD13 -0.35 -0.01 -0.11 -0.04 0.93 0.41 1ik0A3 LEU 39 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.54 1ik0A3 THR 40 H -0.12 0.03 -0.02 -0.55 8.28 7.62 1ik0A3 THR 40 HA -0.00 0.26 0.71 -0.75 4.39 4.60 1ik0A3 THR 40 HB 0.00 0.05 0.09 -0.04 4.32 4.42 1ik0A3 THR 40 HG23 -0.02 0.04 -0.38 -0.04 1.22 0.81 1ik0A3 ALA 41 H 0.01 0.13 0.13 -0.55 8.40 8.12 1ik0A3 ALA 41 HA 0.06 0.24 0.94 -0.75 4.34 4.83 1ik0A3 ALA 41 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1ik0A3 GLY 42 H 0.04 0.22 0.15 -0.55 8.43 8.29 1ik0A3 GLY 42 HA2 0.13 0.08 0.48 -0.51 4.01 4.19 1ik0A3 GLY 42 HA3 0.07 0.15 0.43 -0.51 4.01 4.15 1ik0A3 MET 43 H 0.06 0.51 -1.12 -0.55 8.47 7.37 1ik0A3 MET 43 HA -0.04 0.10 0.30 -0.75 4.52 4.13 1ik0A3 MET 43 HB2 -0.21 0.01 -0.00 -0.04 2.15 1.90 1ik0A3 MET 43 HB3 -0.21 0.09 -0.05 -0.04 2.03 1.83 1ik0A3 MET 43 HG2 -0.14 -0.12 -0.04 -0.04 2.63 2.30 1ik0A3 MET 43 HG3 -0.04 -0.02 -0.47 -0.04 2.56 1.98 1ik0A3 MET 43 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.98 1ik0A3 TYR 44 H 0.23 0.07 -0.16 -0.55 8.29 7.88 1ik0A3 TYR 44 HA 0.04 0.11 0.33 -0.75 4.56 4.29 1ik0A3 TYR 44 HB2 0.11 -0.08 0.02 -0.04 3.06 3.07 1ik0A3 TYR 44 HB3 0.14 0.23 -0.08 -0.04 2.98 3.22 1ik0A3 TYR 44 HD2 -0.05 -0.05 0.07 -0.04 7.15 7.09 1ik0A3 TYR 44 HE2 -0.44 -0.02 -0.00 -0.04 6.85 6.34 1ik0A3 CYS 45 H 0.24 -0.01 -0.28 -0.55 8.50 7.90 1ik0A3 CYS 45 HA 0.28 0.17 0.44 -0.75 4.58 4.72 1ik0A3 CYS 45 HB2 0.15 -0.05 0.17 -0.04 2.97 3.20 1ik0A3 CYS 45 HB3 0.20 0.03 -0.01 -0.04 2.97 3.15 1ik0A3 ALA 46 H 0.10 0.59 0.02 -0.55 8.40 8.56 1ik0A3 ALA 46 HA 0.07 -0.03 0.39 -0.75 4.34 4.01 1ik0A3 ALA 46 HB3 0.03 -0.01 0.05 -0.04 1.41 1.45 1ik0A3 ALA 47 H 0.09 0.67 -0.17 -0.55 8.40 8.44 1ik0A3 ALA 47 HA 0.30 0.00 0.34 -0.75 4.34 4.23 1ik0A3 ALA 47 HB3 0.16 -0.02 0.03 -0.04 1.41 1.53 1ik0A3 LEU 48 H 0.12 0.43 -0.40 -0.55 8.37 7.98 1ik0A3 LEU 48 HA 0.07 -0.02 0.38 -0.75 4.35 4.03 1ik0A3 LEU 48 HB2 0.10 0.08 0.12 -0.04 1.64 1.90 1ik0A3 LEU 48 HB3 0.11 0.08 0.22 -0.04 1.64 2.01 1ik0A3 LEU 48 HG 0.03 -0.03 -0.27 -0.04 1.64 1.33 1ik0A3 LEU 48 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1ik0A3 LEU 48 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 1ik0A3 GLU 49 H 0.12 0.52 -0.07 -0.55 8.60 8.63 1ik0A3 GLU 49 HA 0.10 0.07 0.37 -0.75 4.29 4.07 1ik0A3 GLU 49 HB2 0.22 -0.03 0.05 -0.04 2.09 2.29 1ik0A3 GLU 49 HB3 0.12 0.01 0.12 -0.04 1.99 2.19 1ik0A3 GLU 49 HG2 0.11 0.27 0.25 -0.04 2.34 2.92 1ik0A3 GLU 49 HG3 0.11 0.10 0.08 -0.04 2.34 2.59 1ik0A3 SER 50 H 0.11 0.41 -0.35 -0.55 8.46 8.08 1ik0A3 SER 50 HA 0.21 0.00 0.41 -0.75 4.49 4.36 1ik0A3 SER 50 HB2 0.16 0.02 0.06 -0.04 3.95 4.15 1ik0A3 SER 50 HB3 0.00 0.13 0.11 -0.04 3.93 4.13 1ik0A3 LEU 51 H -0.00 0.52 -0.20 -0.55 8.37 8.14 1ik0A3 LEU 51 HA -0.12 -0.03 0.46 -0.75 4.35 3.91 1ik0A3 LEU 51 HB2 -0.00 0.16 0.17 -0.04 1.64 1.93 1ik0A3 LEU 51 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.52 1ik0A3 LEU 51 HG -0.20 0.17 0.04 -0.04 1.64 1.61 1ik0A3 LEU 51 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1ik0A3 LEU 51 HD23 -0.28 -0.03 -0.05 -0.04 0.89 0.49 1ik0A3 ILE 52 H 0.06 0.52 -0.21 -0.55 8.25 8.08 1ik0A3 ILE 52 HA 0.04 -0.01 0.31 -0.75 4.18 3.76 1ik0A3 ILE 52 HB 0.11 0.22 0.06 -0.04 1.89 2.24 1ik0A3 ILE 52 HG12 0.04 0.21 -0.04 -0.04 1.49 1.66 1ik0A3 ILE 52 HG13 -0.00 -0.06 -0.12 -0.04 1.21 0.99 1ik0A3 ILE 52 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 1ik0A3 ILE 52 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 1ik0A3 ASN 53 H 0.12 0.24 -1.00 -0.55 8.53 7.34 1ik0A3 ASN 53 HA 0.16 0.06 0.54 -0.75 4.76 4.76 1ik0A3 ASN 53 HB2 0.13 0.17 0.13 -0.04 2.88 3.27 1ik0A3 ASN 53 HB3 0.12 -0.08 0.10 -0.04 2.79 2.90 1ik0A3 ASN 53 HD21 0.33 0.01 -0.02 -0.04 7.03 7.30 1ik0A3 ASN 53 HD22 0.49 0.01 -0.05 -0.04 7.74 8.15 1ik0A3 VAL 54 H 0.02 0.77 -0.10 -0.55 8.24 8.39 1ik0A3 VAL 54 HA -0.01 0.03 0.72 -0.75 4.13 4.12 1ik0A3 VAL 54 HB -0.03 0.10 0.19 -0.04 2.12 2.33 1ik0A3 VAL 54 HG13 -0.03 -0.06 -0.10 -0.04 0.97 0.74 1ik0A3 VAL 54 HG23 -0.07 -0.01 -0.04 -0.04 0.95 0.78 1ik0A3 SER 55 H 0.00 0.22 0.21 -0.55 8.46 8.34 1ik0A3 SER 55 HA 0.01 0.15 0.83 -0.75 4.49 4.73 1ik0A3 SER 55 HB2 0.01 0.01 0.03 -0.04 3.95 3.97 1ik0A3 SER 55 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 1ik0A3 GLY 56 H 0.00 0.21 0.08 -0.55 8.43 8.17 1ik0A3 GLY 56 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 1ik0A3 GLY 56 HA3 0.00 0.20 0.67 -0.51 4.01 4.36 1ik0A3 CYS 57 H -0.00 0.13 -0.59 -0.55 8.50 7.49 1ik0A3 CYS 57 HA -0.00 0.20 0.69 -0.75 4.58 4.72 1ik0A3 CYS 57 HB2 -0.01 0.06 -0.02 -0.04 2.97 2.97 1ik0A3 CYS 57 HB3 -0.00 -0.03 -0.09 -0.04 2.97 2.80 1ik0A3 SER 58 H 0.00 0.42 0.07 -0.55 8.46 8.40 1ik0A3 SER 58 HA 0.01 0.06 0.42 -0.75 4.49 4.23 1ik0A3 SER 58 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 1ik0A3 SER 58 HB3 0.00 0.04 0.08 -0.04 3.93 4.02 1ik0A3 ALA 59 H 0.00 0.15 -0.16 -0.55 8.40 7.84 1ik0A3 ALA 59 HA 0.01 0.09 0.31 -0.75 4.34 3.99 1ik0A3 ALA 59 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1ik0A3 ILE 60 H 0.01 0.23 -1.03 -0.55 8.25 6.90 1ik0A3 ILE 60 HA 0.02 0.14 0.80 -0.75 4.18 4.39 1ik0A3 ILE 60 HB 0.01 -0.03 0.07 -0.04 1.89 1.90 1ik0A3 ILE 60 HG12 0.00 -0.01 -0.11 -0.04 1.49 1.33 1ik0A3 ILE 60 HG13 0.00 0.07 -0.26 -0.04 1.21 0.98 1ik0A3 ILE 60 HG23 0.01 0.01 -0.24 -0.04 0.93 0.67 1ik0A3 ILE 60 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1ik0A3 GLU 61 H 0.01 0.51 0.10 -0.55 8.60 8.67 1ik0A3 GLU 61 HA 0.01 0.09 0.44 -0.75 4.29 4.08 1ik0A3 GLU 61 HB2 0.01 -0.01 0.16 -0.04 2.09 2.21 1ik0A3 GLU 61 HB3 0.01 0.05 0.21 -0.04 1.99 2.21 1ik0A3 GLU 61 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 1ik0A3 GLU 61 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.14 1ik0A3 LYS 62 H 0.02 0.23 -0.17 -0.55 8.42 7.95 1ik0A3 LYS 62 HA 0.02 0.08 0.39 -0.75 4.32 4.05 1ik0A3 LYS 62 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 1ik0A3 LYS 62 HB3 0.02 0.03 -0.03 -0.04 1.79 1.77 1ik0A3 LYS 62 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1ik0A3 LYS 62 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1ik0A3 LYS 62 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1ik0A3 LYS 62 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 1ik0A3 LYS 62 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ik0A3 LYS 62 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ik0A3 THR 63 H 0.03 0.09 -0.46 -0.55 8.28 7.39 1ik0A3 THR 63 HA 0.06 0.01 0.34 -0.75 4.39 4.05 1ik0A3 THR 63 HB 0.04 0.22 0.11 -0.04 4.32 4.65 1ik0A3 THR 63 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.15 1ik0A3 GLN 64 H 0.03 0.46 -0.32 -0.55 8.47 8.09 1ik0A3 GLN 64 HA 0.05 -0.01 0.37 -0.75 4.36 4.02 1ik0A3 GLN 64 HB2 0.02 0.21 0.17 -0.04 2.15 2.51 1ik0A3 GLN 64 HB3 0.02 -0.02 0.02 -0.04 2.02 1.99 1ik0A3 GLN 64 HG2 0.02 0.11 0.05 -0.04 2.40 2.54 1ik0A3 GLN 64 HG3 0.01 -0.00 0.00 -0.04 2.39 2.36 1ik0A3 GLN 64 HE21 0.02 0.04 -0.04 -0.04 6.97 6.96 1ik0A3 GLN 64 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1ik0A3 ARG 65 H 0.03 0.35 -0.25 -0.55 8.46 8.05 1ik0A3 ARG 65 HA 0.02 0.05 0.42 -0.75 4.34 4.07 1ik0A3 ARG 65 HB2 0.02 0.14 0.17 -0.04 1.90 2.19 1ik0A3 ARG 65 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 1ik0A3 ARG 65 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 1ik0A3 ARG 65 HG3 0.01 0.07 0.06 -0.04 1.67 1.77 1ik0A3 ARG 65 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1ik0A3 ARG 65 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 1ik0A3 MET 66 H 0.07 0.46 -0.12 -0.55 8.47 8.33 1ik0A3 MET 66 HA 0.08 0.03 0.40 -0.75 4.52 4.28 1ik0A3 MET 66 HB2 0.12 0.07 0.13 -0.04 2.15 2.42 1ik0A3 MET 66 HB3 0.19 -0.04 -0.01 -0.04 2.03 2.12 1ik0A3 MET 66 HG2 0.06 -0.01 -0.01 -0.04 2.63 2.63 1ik0A3 MET 66 HG3 0.06 0.10 0.00 -0.04 2.56 2.68 1ik0A3 MET 66 HE3 0.06 0.00 -0.14 -0.04 2.10 1.98 1ik0A3 LEU 67 H 0.14 0.65 -0.18 -0.55 8.37 8.43 1ik0A3 LEU 67 HA 0.43 -0.06 0.37 -0.75 4.35 4.33 1ik0A3 LEU 67 HB2 0.12 0.16 0.13 -0.04 1.64 2.01 1ik0A3 LEU 67 HB3 0.19 -0.03 -0.00 -0.04 1.64 1.76 1ik0A3 LEU 67 HG 0.14 0.14 0.03 -0.04 1.64 1.91 1ik0A3 LEU 67 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.82 1ik0A3 LEU 67 HD23 0.14 -0.04 -0.04 -0.04 0.89 0.91 1ik0A3 SER 68 H 0.08 0.49 -0.32 -0.55 8.46 8.17 1ik0A3 SER 68 HA -0.01 0.12 0.35 -0.75 4.49 4.20 1ik0A3 SER 68 HB2 0.00 0.17 0.14 -0.04 3.95 4.23 1ik0A3 SER 68 HB3 -0.04 -0.03 -0.06 -0.04 3.93 3.77 1ik0A3 GLY 69 H 0.04 0.40 -0.40 -0.55 8.43 7.93 1ik0A3 GLY 69 HA2 -0.12 -0.00 0.27 -0.51 4.01 3.65 1ik0A3 GLY 69 HA3 -0.19 0.03 0.27 -0.51 4.01 3.60 1ik0A3 PHE 70 H 0.18 0.42 -0.64 -0.55 8.34 7.75 1ik0A3 PHE 70 HA -0.14 0.08 0.65 -0.75 4.62 4.45 1ik0A3 PHE 70 HB2 -0.19 0.18 0.08 -0.04 3.15 3.18 1ik0A3 PHE 70 HB3 -0.61 -0.27 0.08 -0.04 3.06 2.23 1ik0A3 PHE 70 HD2 -0.24 0.08 -0.01 -0.04 7.28 7.07 1ik0A3 PHE 70 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.19 1ik0A3 PHE 70 HZ -0.05 -0.03 -0.14 -0.04 7.32 7.06 1ik0A3 CYS 71 H 0.08 0.45 -0.38 -0.55 8.50 8.10 1ik0A3 CYS 71 HA 0.16 0.05 0.78 -0.75 4.58 4.81 1ik0A3 CYS 71 HB2 0.05 0.10 -0.01 -0.04 2.97 3.07 1ik0A3 CYS 71 HB3 -0.17 -0.02 0.11 -0.04 2.97 2.85 1ik0A3 PRO 72 HA -0.04 0.10 0.29 -0.51 4.44 4.28 1ik0A3 PRO 72 HB2 0.02 -0.04 0.00 -0.04 2.28 2.22 1ik0A3 PRO 72 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1ik0A3 PRO 72 HG2 0.01 -0.03 0.00 -0.04 2.03 1.98 1ik0A3 PRO 72 HG3 -0.03 0.12 -0.01 -0.04 2.03 2.07 1ik0A3 PRO 72 HD2 0.09 0.00 0.05 -0.04 3.68 3.78 1ik0A3 PRO 72 HD3 0.02 0.20 -0.45 -0.04 3.65 3.38 1ik0A3 HIS 73 H -0.07 0.00 -0.88 -0.55 8.41 6.92 1ik0A3 HIS 73 HA 0.00 0.08 0.69 -0.75 4.63 4.65 1ik0A3 HIS 73 HB2 0.01 0.04 0.01 -0.04 3.26 3.28 1ik0A3 HIS 73 HB3 0.01 -0.04 -0.01 -0.04 3.20 3.12 1ik0A3 HIS 73 HD2 0.04 -0.05 -0.02 -0.04 6.97 6.90 1ik0A3 HIS 73 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.62 1ik0A3 LYS 74 H 0.05 0.08 0.15 -0.55 8.42 8.14 1ik0A3 LYS 74 HA -0.06 0.11 0.49 -0.75 4.32 4.11 1ik0A3 LYS 74 HB2 0.01 -0.04 0.09 -0.04 1.87 1.90 1ik0A3 LYS 74 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.71 1ik0A3 LYS 74 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 1ik0A3 LYS 74 HG3 -0.01 0.04 0.03 -0.04 1.46 1.49 1ik0A3 LYS 74 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1ik0A3 LYS 74 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1ik0A3 LYS 74 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ik0A3 LYS 74 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 1ik0A3 VAL 75 H -0.03 0.20 0.15 -0.55 8.24 8.01 1ik0A3 VAL 75 HA 0.00 0.11 0.84 -0.75 4.13 4.32 1ik0A3 VAL 75 HB -0.02 -0.01 0.05 -0.04 2.12 2.10 1ik0A3 VAL 75 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.78 1ik0A3 VAL 75 HG23 0.11 0.02 -0.27 -0.04 0.95 0.76 1ik0A3 SER 76 H -0.12 0.16 0.17 -0.55 8.46 8.13 1ik0A3 SER 76 HA -0.08 0.21 0.85 -0.75 4.49 4.72 1ik0A3 SER 76 HB2 -0.06 0.10 0.04 -0.04 3.95 4.00 1ik0A3 SER 76 HB3 -0.10 -0.02 0.17 -0.04 3.93 3.94 1ik0A3 ALA 77 H -0.07 0.17 0.16 -0.55 8.40 8.12 1ik0A3 ALA 77 HA -0.13 0.15 0.29 -0.75 4.34 3.90 1ik0A3 ALA 77 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 1ik0A3 GLY 78 H -0.16 -0.17 -0.72 -0.55 8.43 6.83 1ik0A3 GLY 78 HA2 0.06 0.19 0.68 -0.51 4.01 4.43 1ik0A3 GLY 78 HA3 -0.04 -0.04 0.21 -0.51 4.01 3.63 1ik0A3 GLN 79 H -0.29 -0.07 -0.09 -0.55 8.47 7.47 1ik0A3 GLN 79 HA -0.10 0.11 0.68 -0.75 4.36 4.29 1ik0A3 GLN 79 HB2 -0.15 -0.23 0.24 -0.04 2.15 1.96 1ik0A3 GLN 79 HB3 -0.08 0.05 0.00 -0.04 2.02 1.95 1ik0A3 GLN 79 HG2 -0.04 0.07 -0.01 -0.04 2.40 2.38 1ik0A3 GLN 79 HG3 -0.07 -0.09 -0.05 -0.04 2.39 2.14 1ik0A3 GLN 79 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1ik0A3 GLN 79 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1ik0A3 PHE 80 H 0.07 0.24 0.19 -0.55 8.34 8.29 1ik0A3 PHE 80 HA 0.00 0.14 0.81 -0.75 4.62 4.81 1ik0A3 PHE 80 HB2 0.00 0.06 -0.02 -0.04 3.15 3.15 1ik0A3 PHE 80 HB3 -0.06 -0.20 -0.04 -0.04 3.06 2.71 1ik0A3 PHE 80 HD2 -0.03 -0.06 -0.12 -0.04 7.28 7.03 1ik0A3 PHE 80 HE2 0.03 0.03 -0.05 -0.04 7.38 7.36 1ik0A3 PHE 80 HZ 0.05 0.01 0.00 -0.04 7.32 7.34 1ik0A3 SER 81 H 0.10 0.04 0.15 -0.55 8.46 8.20 1ik0A3 SER 81 HA 0.09 0.27 0.89 -0.75 4.49 4.99 1ik0A3 SER 81 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 1ik0A3 SER 81 HB3 -0.06 0.02 -0.01 -0.04 3.93 3.84 1ik0A3 SER 82 H -0.08 0.06 0.16 -0.55 8.46 8.05 1ik0A3 SER 82 HA -0.34 0.21 0.80 -0.75 4.49 4.40 1ik0A3 SER 82 HB2 -0.07 -0.03 0.07 -0.04 3.95 3.88 1ik0A3 SER 82 HB3 -0.05 0.08 0.07 -0.04 3.93 3.99 1ik0A3 LEU 83 H -0.17 0.01 -0.23 -0.55 8.37 7.44 1ik0A3 LEU 83 HA -0.39 0.20 0.57 -0.75 4.35 3.97 1ik0A3 LEU 83 HB2 -0.40 0.01 -0.02 -0.04 1.64 1.19 1ik0A3 LEU 83 HB3 -1.05 0.09 0.12 -0.04 1.64 0.76 1ik0A3 LEU 83 HG -0.10 -0.20 -0.04 -0.04 1.64 1.26 1ik0A3 LEU 83 HD13 -0.96 0.05 -0.06 -0.04 0.93 -0.09 1ik0A3 LEU 83 HD23 -0.34 0.00 -0.19 -0.04 0.89 0.32 1ik0A3 HIS 84 H -0.26 0.06 -0.95 -0.55 8.41 6.71 1ik0A3 HIS 84 HA -0.13 0.11 0.41 -0.75 4.63 4.27 1ik0A3 HIS 84 HB2 -0.05 -0.04 -0.00 -0.04 3.26 3.12 1ik0A3 HIS 84 HB3 -0.05 0.00 -0.02 -0.04 3.20 3.09 1ik0A3 HIS 84 HD2 -0.02 -0.06 0.02 -0.04 6.97 6.86 1ik0A3 HIS 84 HE1 0.02 0.18 -0.26 -0.04 7.75 7.64 1ik0A3 VAL 85 H -0.04 0.07 -0.12 -0.55 8.24 7.60 1ik0A3 VAL 85 HA 0.00 0.07 0.46 -0.75 4.13 3.92 1ik0A3 VAL 85 HB 0.01 -0.00 -0.05 -0.04 2.12 2.05 1ik0A3 VAL 85 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1ik0A3 VAL 85 HG23 -0.02 0.00 0.03 -0.04 0.95 0.92 1ik0A3 ARG 86 H 0.02 0.10 0.06 -0.55 8.46 8.08 1ik0A3 ARG 86 HA 0.05 0.21 0.60 -0.75 4.34 4.44 1ik0A3 ARG 86 HB2 0.04 -0.06 0.19 -0.04 1.90 2.03 1ik0A3 ARG 86 HB3 0.08 0.01 0.15 -0.04 1.80 2.00 1ik0A3 ARG 86 HG2 0.02 0.06 -0.02 -0.04 1.67 1.69 1ik0A3 ARG 86 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 1ik0A3 ARG 86 HD2 0.02 -0.04 0.04 -0.04 3.22 3.20 1ik0A3 ARG 86 HD3 0.03 -0.01 0.02 -0.04 3.22 3.23 1ik0A3 ASP 87 H 0.15 0.37 -0.30 -0.55 8.40 8.07 1ik0A3 ASP 87 HA 0.11 0.07 0.53 -0.75 4.63 4.59 1ik0A3 ASP 87 HB2 0.25 0.07 -0.00 -0.04 2.71 2.99 1ik0A3 ASP 87 HB3 0.15 -0.03 0.08 -0.04 2.70 2.86 1ik0A3 THR 88 H 0.09 0.06 0.14 -0.55 8.28 8.03 1ik0A3 THR 88 HA 0.00 0.16 0.68 -0.75 4.39 4.48 1ik0A3 THR 88 HB -0.03 0.03 0.11 -0.04 4.32 4.39 1ik0A3 THR 88 HG23 0.03 0.00 0.01 -0.04 1.22 1.22 1ik0A3 LYS 89 H -0.22 0.11 0.13 -0.55 8.42 7.89 1ik0A3 LYS 89 HA -0.22 0.14 0.64 -0.75 4.32 4.14 1ik0A3 LYS 89 HB2 -0.34 -0.03 0.01 -0.04 1.87 1.47 1ik0A3 LYS 89 HB3 -0.35 -0.03 -0.16 -0.04 1.79 1.21 1ik0A3 LYS 89 HG2 -1.38 -0.03 -0.37 -0.04 1.46 -0.35 1ik0A3 LYS 89 HG3 -1.16 0.01 -0.10 -0.04 1.46 0.16 1ik0A3 LYS 89 HD2 -0.54 -0.02 -0.07 -0.04 1.69 1.02 1ik0A3 LYS 89 HD3 -0.60 0.03 -0.22 -0.04 1.68 0.85 1ik0A3 LYS 89 HE2 -1.69 -0.01 -0.09 -0.04 2.99 1.16 1ik0A3 LYS 89 HE3 -1.57 0.02 -0.06 -0.04 2.99 1.34 1ik0A3 ILE 90 H -0.07 0.75 0.34 -0.55 8.25 8.72 1ik0A3 ILE 90 HA -0.03 0.17 0.81 -0.75 4.18 4.38 1ik0A3 ILE 90 HB 0.04 -0.06 0.06 -0.04 1.89 1.88 1ik0A3 ILE 90 HG12 0.10 0.10 -0.07 -0.04 1.49 1.58 1ik0A3 ILE 90 HG13 0.14 -0.05 -0.22 -0.04 1.21 1.05 1ik0A3 ILE 90 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1ik0A3 ILE 90 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.85 1ik0A3 GLU 91 H 0.00 0.15 0.14 -0.55 8.60 8.34 1ik0A3 GLU 91 HA -0.02 0.23 0.48 -0.75 4.29 4.23 1ik0A3 GLU 91 HB2 0.01 -0.07 0.15 -0.04 2.09 2.14 1ik0A3 GLU 91 HB3 0.00 -0.06 0.08 -0.04 1.99 1.98 1ik0A3 GLU 91 HG2 -0.02 0.13 0.02 -0.04 2.34 2.42 1ik0A3 GLU 91 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.36 1ik0A3 VAL 92 H -0.01 0.53 0.25 -0.55 8.24 8.46 1ik0A3 VAL 92 HA 0.03 0.10 0.36 -0.75 4.13 3.87 1ik0A3 VAL 92 HB -0.01 -0.09 0.13 -0.04 2.12 2.11 1ik0A3 VAL 92 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 1ik0A3 VAL 92 HG23 -0.08 0.04 -0.13 -0.04 0.95 0.73 1ik0A3 ALA 93 H 0.02 0.12 -0.10 -0.55 8.40 7.90 1ik0A3 ALA 93 HA 0.04 0.09 0.38 -0.75 4.34 4.10 1ik0A3 ALA 93 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1ik0A3 GLN 94 H 0.05 0.08 -0.37 -0.55 8.47 7.68 1ik0A3 GLN 94 HA 0.02 0.10 0.48 -0.75 4.36 4.21 1ik0A3 GLN 94 HB2 0.02 -0.01 0.07 -0.04 2.15 2.20 1ik0A3 GLN 94 HB3 0.04 0.07 0.04 -0.04 2.02 2.14 1ik0A3 GLN 94 HG2 0.00 -0.03 -0.07 -0.04 2.40 2.27 1ik0A3 GLN 94 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1ik0A3 GLN 94 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1ik0A3 GLN 94 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 1ik0A3 PHE 95 H 0.18 0.38 -0.27 -0.55 8.34 8.07 1ik0A3 PHE 95 HA -0.00 -0.00 0.34 -0.75 4.62 4.20 1ik0A3 PHE 95 HB2 -0.01 0.04 -0.03 -0.04 3.15 3.11 1ik0A3 PHE 95 HB3 -0.00 0.10 0.16 -0.04 3.06 3.28 1ik0A3 PHE 95 HD2 0.00 0.03 -0.31 -0.04 7.28 6.95 1ik0A3 PHE 95 HE2 0.01 0.04 -0.10 -0.04 7.38 7.28 1ik0A3 PHE 95 HZ -0.01 -0.05 -0.03 -0.04 7.32 7.19 1ik0A3 VAL 96 H 0.22 0.60 -0.15 -0.55 8.24 8.36 1ik0A3 VAL 96 HA 0.14 0.00 0.36 -0.75 4.13 3.88 1ik0A3 VAL 96 HB 0.07 0.13 0.11 -0.04 2.12 2.39 1ik0A3 VAL 96 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1ik0A3 VAL 96 HG23 0.14 0.03 -0.00 -0.04 0.95 1.08 1ik0A3 LYS 97 H 0.03 0.39 -0.21 -0.55 8.42 8.07 1ik0A3 LYS 97 HA -0.01 0.02 0.39 -0.75 4.32 3.97 1ik0A3 LYS 97 HB2 -0.00 0.05 0.19 -0.04 1.87 2.07 1ik0A3 LYS 97 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.73 1ik0A3 LYS 97 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 1ik0A3 LYS 97 HG3 0.01 0.14 0.12 -0.04 1.46 1.69 1ik0A3 LYS 97 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1ik0A3 LYS 97 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1ik0A3 LYS 97 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1ik0A3 LYS 97 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1ik0A3 ASP 98 H -0.07 0.68 -0.10 -0.55 8.40 8.36 1ik0A3 ASP 98 HA -0.04 0.00 0.40 -0.75 4.63 4.25 1ik0A3 ASP 98 HB2 -0.22 0.10 0.14 -0.04 2.71 2.70 1ik0A3 ASP 98 HB3 -0.10 -0.06 0.03 -0.04 2.70 2.53 1ik0A3 LEU 99 H -0.23 0.55 -0.29 -0.55 8.37 7.85 1ik0A3 LEU 99 HA -0.17 -0.06 0.39 -0.75 4.35 3.75 1ik0A3 LEU 99 HB2 -0.44 0.03 0.08 -0.04 1.64 1.26 1ik0A3 LEU 99 HB3 -0.12 0.18 0.14 -0.04 1.64 1.81 1ik0A3 LEU 99 HG -0.13 -0.03 -0.21 -0.04 1.64 1.23 1ik0A3 LEU 99 HD13 -0.25 -0.04 -0.03 -0.04 0.93 0.57 1ik0A3 LEU 99 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1ik0A3 LEU 100 H -0.05 0.61 -0.21 -0.55 8.37 8.17 1ik0A3 LEU 100 HA -0.02 -0.06 0.38 -0.75 4.35 3.89 1ik0A3 LEU 100 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 1ik0A3 LEU 100 HB3 -0.02 0.22 0.21 -0.04 1.64 2.01 1ik0A3 LEU 100 HG -0.02 -0.01 -0.25 -0.04 1.64 1.32 1ik0A3 LEU 100 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.90 1ik0A3 LEU 100 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.81 1ik0A3 LEU 101 H -0.03 0.47 -0.18 -0.55 8.37 8.09 1ik0A3 LEU 101 HA -0.05 0.02 0.40 -0.75 4.35 3.97 1ik0A3 LEU 101 HB2 -0.05 0.14 0.17 -0.04 1.64 1.85 1ik0A3 LEU 101 HB3 -0.15 -0.03 0.01 -0.04 1.64 1.43 1ik0A3 LEU 101 HG -0.05 -0.01 0.03 -0.04 1.64 1.57 1ik0A3 LEU 101 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1ik0A3 LEU 101 HD23 -0.03 0.07 0.00 -0.04 0.89 0.89 1ik0A3 HIS 102 H 0.06 0.38 -0.24 -0.55 8.41 8.06 1ik0A3 HIS 102 HA -0.04 0.04 0.52 -0.75 4.63 4.40 1ik0A3 HIS 102 HB2 -0.11 0.13 0.16 -0.04 3.26 3.40 1ik0A3 HIS 102 HB3 -0.08 -0.09 -0.01 -0.04 3.20 2.99 1ik0A3 HIS 102 HD2 -0.09 0.21 0.04 -0.04 6.97 7.09 1ik0A3 HIS 102 HE1 -0.03 0.07 0.01 -0.04 7.75 7.76 1ik0A3 LEU 103 H 0.01 0.63 -0.07 -0.55 8.37 8.39 1ik0A3 LEU 103 HA 0.03 -0.07 0.41 -0.75 4.35 3.97 1ik0A3 LEU 103 HB2 -0.00 0.12 0.18 -0.04 1.64 1.89 1ik0A3 LEU 103 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 1ik0A3 LEU 103 HG -0.09 0.22 -0.01 -0.04 1.64 1.72 1ik0A3 LEU 103 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1ik0A3 LEU 103 HD23 -0.21 -0.04 -0.04 -0.04 0.89 0.56 1ik0A3 LYS 104 H 0.01 0.55 -0.09 -0.55 8.42 8.34 1ik0A3 LYS 104 HA 0.08 0.01 0.42 -0.75 4.32 4.08 1ik0A3 LYS 104 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 1ik0A3 LYS 104 HB3 0.00 -0.00 0.09 -0.04 1.79 1.84 1ik0A3 LYS 104 HG2 -0.02 0.18 0.15 -0.04 1.46 1.73 1ik0A3 LYS 104 HG3 -0.01 -0.01 -0.14 -0.04 1.46 1.26 1ik0A3 LYS 104 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.59 1ik0A3 LYS 104 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1ik0A3 LYS 104 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1ik0A3 LYS 104 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ik0A3 LYS 105 H -0.00 0.33 -0.43 -0.55 8.42 7.77 1ik0A3 LYS 105 HA -0.00 0.02 0.44 -0.75 4.32 4.03 1ik0A3 LYS 105 HB2 -0.11 0.18 0.19 -0.04 1.87 2.08 1ik0A3 LYS 105 HB3 -0.05 0.06 0.20 -0.04 1.79 1.96 1ik0A3 LYS 105 HG2 -0.04 -0.05 -0.13 -0.04 1.46 1.20 1ik0A3 LYS 105 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 1ik0A3 LYS 105 HD2 -0.12 -0.00 0.01 -0.04 1.69 1.53 1ik0A3 LYS 105 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 1ik0A3 LYS 105 HE2 -0.27 0.06 -0.03 -0.04 2.99 2.71 1ik0A3 LYS 105 HE3 -0.19 -0.02 -0.01 -0.04 2.99 2.72 1ik0A3 LEU 106 H 0.04 0.51 -0.08 -0.55 8.37 8.29 1ik0A3 LEU 106 HA -0.07 0.01 0.44 -0.75 4.35 3.97 1ik0A3 LEU 106 HB2 0.08 0.13 0.16 -0.04 1.64 1.97 1ik0A3 LEU 106 HB3 -0.12 0.07 0.05 -0.04 1.64 1.60 1ik0A3 LEU 106 HG 0.08 -0.18 0.13 -0.04 1.64 1.63 1ik0A3 LEU 106 HD13 -0.03 -0.04 0.12 -0.04 0.93 0.94 1ik0A3 LEU 106 HD23 0.05 0.09 0.07 -0.04 0.89 1.06 1ik0A3 PHE 107 H 0.18 0.30 -0.50 -0.55 8.34 7.77 1ik0A3 PHE 107 HA 0.05 -0.03 0.33 -0.75 4.62 4.21 1ik0A3 PHE 107 HB2 0.15 -0.03 0.09 -0.04 3.15 3.31 1ik0A3 PHE 107 HB3 0.05 0.22 0.11 -0.04 3.06 3.40 1ik0A3 PHE 107 HD2 0.22 -0.00 -0.06 -0.04 7.28 7.39 1ik0A3 PHE 107 HE2 0.10 -0.02 -0.02 -0.04 7.38 7.40 1ik0A3 PHE 107 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.33 1ik0A3 ARG 108 H 0.07 0.38 -0.24 -0.55 8.46 8.12 1ik0A3 ARG 108 HA -0.11 0.03 0.40 -0.75 4.34 3.90 1ik0A3 ARG 108 HB2 -0.02 0.14 0.17 -0.04 1.90 2.15 1ik0A3 ARG 108 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1ik0A3 ARG 108 HG2 0.07 -0.03 0.06 -0.04 1.67 1.72 1ik0A3 ARG 108 HG3 0.10 0.10 0.11 -0.04 1.67 1.95 1ik0A3 ARG 108 HD2 0.00 0.01 0.06 -0.04 3.22 3.26 1ik0A3 ARG 108 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1ik0A3 GLU 109 H -0.14 0.26 -0.23 -0.55 8.60 7.94 1ik0A3 GLU 109 HA -0.12 0.12 0.61 -0.75 4.29 4.15 1ik0A3 GLU 109 HB2 -0.15 0.04 0.14 -0.04 2.09 2.08 1ik0A3 GLU 109 HB3 -0.11 -0.04 0.14 -0.04 1.99 1.94 1ik0A3 GLU 109 HG2 -0.07 0.02 0.01 -0.04 2.34 2.26 1ik0A3 GLU 109 HG3 -0.07 0.03 0.00 -0.04 2.34 2.26 1ik0A3 GLY 110 H -0.38 0.34 -0.45 -0.55 8.43 7.39 1ik0A3 GLY 110 HA2 -0.41 -0.02 0.30 -0.51 4.01 3.37 1ik0A3 GLY 110 HA3 -0.18 0.06 0.41 -0.51 4.01 3.79 1ik0A3 ARG 111 H -0.40 0.08 -0.71 -0.55 8.46 6.88 1ik0A3 ARG 111 HA -0.16 0.11 0.71 -0.75 4.34 4.25 1ik0A3 ARG 111 HB2 -0.16 -0.03 0.11 -0.04 1.90 1.78 1ik0A3 ARG 111 HB3 -0.08 -0.06 -0.04 -0.04 1.80 1.58 1ik0A3 ARG 111 HG2 -0.06 0.01 -0.04 -0.04 1.67 1.53 1ik0A3 ARG 111 HG3 -0.12 0.24 -0.12 -0.04 1.67 1.63 1ik0A3 ARG 111 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 1ik0A3 ARG 111 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.07 1ik0A3 PHE 112 H 0.08 0.27 0.10 -0.55 8.34 8.24 1ik0A3 PHE 112 HA 0.10 0.09 0.70 -0.75 4.62 4.76 1ik0A3 PHE 112 HB2 0.10 0.03 0.11 -0.04 3.15 3.34 1ik0A3 PHE 112 HB3 0.16 -0.02 -0.05 -0.04 3.06 3.12 1ik0A3 PHE 112 HD2 0.10 0.00 -0.05 -0.04 7.28 7.29 1ik0A3 PHE 112 HE2 0.17 0.06 -0.01 -0.04 7.38 7.56 1ik0A3 PHE 112 HZ 0.03 0.07 0.01 -0.04 7.32 7.40 1ik0A3 ASN 113 H 0.19 0.22 0.08 -0.55 8.53 8.48 1ik0A3 ASN 113 HA 0.14 0.19 0.43 -0.75 4.76 4.76 1ik0A3 ASN 113 HB2 0.09 -0.05 0.01 -0.04 2.88 2.89 1ik0A3 ASN 113 HB3 0.08 0.12 -0.30 -0.04 2.79 2.65 1ik0A3 ASN 113 HD21 0.04 0.01 -0.08 -0.04 7.03 6.95 1ik0A3 ASN 113 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75