============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 18 0.900 -30.160 103.067 204.843 -99.200 -91.000 HIS 37 0.900 -3.583 91.498 216.763 -99.200 -91.000 HIS 40 0.900 -9.925 86.071 212.045 -99.200 -91.000 HIS 41 0.900 -4.595 93.518 211.384 -99.200 -91.000 TYR 47 0.840 5.983 90.512 218.447 -99.200 -91.000 TYR 48 0.840 -1.794 86.233 212.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1p01 ALA 1 HA -0.00 -0.04 0.21 -0.75 4.34 3.75 3i1p01 ALA 1 HB3 -0.00 -0.03 0.02 -0.04 1.41 1.37 3i1p01 VAL 2 H -0.00 0.21 0.08 -0.55 8.24 7.97 3i1p01 VAL 2 HA -0.00 0.20 0.91 -0.75 4.13 4.49 3i1p01 VAL 2 HB -0.00 -0.15 0.14 -0.04 2.12 2.07 3i1p01 VAL 2 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 3i1p01 VAL 2 HG23 -0.00 0.04 -0.17 -0.04 0.95 0.77 3i1p01 GLN 3 H -0.00 0.10 0.12 -0.55 8.47 8.15 3i1p01 GLN 3 HA -0.00 0.01 0.30 -0.75 4.36 3.92 3i1p01 GLN 3 HB2 -0.00 0.02 -0.08 -0.04 2.15 2.05 3i1p01 GLN 3 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 3i1p01 GLN 3 HG2 -0.00 0.02 0.11 -0.04 2.40 2.49 3i1p01 GLN 3 HG3 -0.00 -0.03 0.13 -0.04 2.39 2.45 3i1p01 GLN 3 HE21 0.00 0.00 0.04 -0.04 6.97 6.97 3i1p01 GLN 3 HE22 -0.00 0.01 0.05 -0.04 7.69 7.70 3i1p01 GLN 4 H -0.00 0.15 0.17 -0.55 8.47 8.25 3i1p01 GLN 4 HA -0.00 0.16 0.67 -0.75 4.36 4.43 3i1p01 GLN 4 HB2 -0.00 0.08 0.11 -0.04 2.15 2.30 3i1p01 GLN 4 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 3i1p01 GLN 4 HG2 -0.00 -0.02 0.24 -0.04 2.40 2.59 3i1p01 GLN 4 HG3 -0.00 0.01 0.12 -0.04 2.39 2.47 3i1p01 GLN 4 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 3i1p01 GLN 4 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.69 3i1p01 ASN 5 H -0.00 0.08 -0.42 -0.55 8.53 7.64 3i1p01 ASN 5 HA 0.00 0.05 0.26 -0.75 4.76 4.31 3i1p01 ASN 5 HB2 -0.00 0.07 -0.23 -0.04 2.88 2.68 3i1p01 ASN 5 HB3 -0.00 -0.04 -0.07 -0.04 2.79 2.64 3i1p01 ASN 5 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 3i1p01 ASN 5 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 3i1p01 LYS 6 H 0.00 0.12 0.06 -0.55 8.42 8.05 3i1p01 LYS 6 HA 0.00 0.07 0.33 -0.75 4.32 3.97 3i1p01 LYS 6 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 3i1p01 LYS 6 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 3i1p01 LYS 6 HG2 0.00 0.39 -0.20 -0.04 1.46 1.61 3i1p01 LYS 6 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 3i1p01 LYS 6 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3i1p01 LYS 6 HD3 0.00 -0.05 0.01 -0.04 1.68 1.59 3i1p01 LYS 6 HE2 0.00 0.10 -0.03 -0.04 2.99 3.02 3i1p01 LYS 6 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3i1p01 PRO 7 HA 0.00 0.01 0.47 -0.51 4.44 4.41 3i1p01 PRO 7 HB2 0.00 0.10 0.02 -0.04 2.28 2.36 3i1p01 PRO 7 HB3 0.00 -0.06 0.13 -0.04 2.02 2.05 3i1p01 PRO 7 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 3i1p01 PRO 7 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 3i1p01 PRO 7 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 3i1p01 PRO 7 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 3i1p01 THR 8 H 0.00 -0.02 0.15 -0.55 8.28 7.86 3i1p01 THR 8 HA 0.00 0.32 0.71 -0.75 4.39 4.67 3i1p01 THR 8 HB 0.00 -0.22 0.31 -0.04 4.32 4.38 3i1p01 THR 8 HG23 0.00 0.07 0.04 -0.04 1.22 1.30 3i1p01 ARG 9 H 0.00 0.11 0.23 -0.55 8.46 8.25 3i1p01 ARG 9 HA 0.00 0.27 0.84 -0.75 4.34 4.69 3i1p01 ARG 9 HB2 0.00 0.07 0.08 -0.04 1.90 2.01 3i1p01 ARG 9 HB3 0.00 0.09 0.04 -0.04 1.80 1.89 3i1p01 ARG 9 HG2 0.00 -0.07 0.12 -0.04 1.67 1.68 3i1p01 ARG 9 HG3 0.00 0.01 -0.15 -0.04 1.67 1.50 3i1p01 ARG 9 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 3i1p01 ARG 9 HD3 0.00 0.05 0.00 -0.04 3.22 3.23 3i1p01 SER 10 H 0.00 -0.01 0.19 -0.55 8.46 8.10 3i1p01 SER 10 HA 0.00 0.21 0.62 -0.75 4.49 4.57 3i1p01 SER 10 HB2 0.00 0.07 0.14 -0.04 3.95 4.13 3i1p01 SER 10 HB3 0.00 -0.05 0.17 -0.04 3.93 4.02 3i1p01 LYS 11 H 0.00 0.04 -0.03 -0.55 8.42 7.88 3i1p01 LYS 11 HA 0.01 0.12 0.46 -0.75 4.32 4.16 3i1p01 LYS 11 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 3i1p01 LYS 11 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 3i1p01 LYS 11 HG2 0.00 0.06 0.00 -0.04 1.46 1.48 3i1p01 LYS 11 HG3 0.00 0.06 -0.14 -0.04 1.46 1.34 3i1p01 LYS 11 HD2 0.01 -0.10 0.16 -0.04 1.69 1.71 3i1p01 LYS 11 HD3 0.01 -0.00 0.05 -0.04 1.68 1.69 3i1p01 LYS 11 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 3i1p01 LYS 11 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 3i1p01 ARG 12 H 0.00 0.01 -0.58 -0.55 8.46 7.34 3i1p01 ARG 12 HA 0.01 0.09 0.39 -0.75 4.34 4.07 3i1p01 ARG 12 HB2 0.00 0.12 0.06 -0.04 1.90 2.04 3i1p01 ARG 12 HB3 0.00 0.02 0.00 -0.04 1.80 1.78 3i1p01 ARG 12 HG2 0.01 0.03 -0.26 -0.04 1.67 1.40 3i1p01 ARG 12 HG3 0.00 0.00 0.00 -0.04 1.67 1.64 3i1p01 ARG 12 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 3i1p01 ARG 12 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 3i1p01 GLY 13 H 0.01 0.17 -0.60 -0.55 8.43 7.46 3i1p01 GLY 13 HA2 0.01 0.07 0.48 -0.51 4.01 4.06 3i1p01 GLY 13 HA3 0.01 0.07 0.32 -0.51 4.01 3.90 3i1p01 MET 14 H 0.01 0.51 0.10 -0.55 8.47 8.54 3i1p01 MET 14 HA 0.03 0.01 0.42 -0.75 4.52 4.22 3i1p01 MET 14 HB2 0.01 0.05 0.20 -0.04 2.15 2.37 3i1p01 MET 14 HB3 0.02 0.01 0.02 -0.04 2.03 2.04 3i1p01 MET 14 HG2 0.02 0.00 0.06 -0.04 2.63 2.67 3i1p01 MET 14 HG3 0.01 0.08 0.08 -0.04 2.56 2.69 3i1p01 MET 14 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 3i1p01 ARG 15 H 0.01 0.70 -0.23 -0.55 8.46 8.39 3i1p01 ARG 15 HA 0.01 0.00 0.40 -0.75 4.34 4.00 3i1p01 ARG 15 HB2 0.00 -0.07 0.08 -0.04 1.90 1.88 3i1p01 ARG 15 HB3 0.01 0.08 0.09 -0.04 1.80 1.94 3i1p01 ARG 15 HG2 0.01 0.05 -0.18 -0.04 1.67 1.50 3i1p01 ARG 15 HG3 -0.00 -0.04 0.08 -0.04 1.67 1.66 3i1p01 ARG 15 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3i1p01 ARG 15 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 3i1p01 ARG 16 H 0.03 0.50 -0.66 -0.55 8.46 7.77 3i1p01 ARG 16 HA 0.03 0.12 0.77 -0.75 4.34 4.51 3i1p01 ARG 16 HB2 0.02 0.14 0.19 -0.04 1.90 2.20 3i1p01 ARG 16 HB3 0.02 -0.11 0.05 -0.04 1.80 1.72 3i1p01 ARG 16 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.58 3i1p01 ARG 16 HG3 0.01 0.13 -0.03 -0.04 1.67 1.74 3i1p01 ARG 16 HD2 0.01 -0.00 -0.12 -0.04 3.22 3.07 3i1p01 ARG 16 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.10 3i1p01 SER 17 H 0.06 0.40 -0.02 -0.55 8.46 8.35 3i1p01 SER 17 HA 0.02 -0.00 0.28 -0.75 4.49 4.02 3i1p01 SER 17 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 3i1p01 SER 17 HB3 0.04 -0.02 0.15 -0.04 3.93 4.05 3i1p01 HIS 18 H 0.21 0.17 -0.41 -0.55 8.41 7.84 3i1p01 HIS 18 HA -0.00 0.08 0.50 -0.75 4.63 4.45 3i1p01 HIS 18 HB2 -0.00 0.05 0.01 -0.04 3.26 3.28 3i1p01 HIS 18 HB3 -0.00 0.02 0.11 -0.04 3.20 3.29 3i1p01 HIS 18 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.91 3i1p01 HIS 18 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 3i1p01 ASP 19 H 0.06 0.92 -0.31 -0.55 8.40 8.51 3i1p01 ASP 19 HA 0.04 0.11 0.68 -0.75 4.63 4.70 3i1p01 ASP 19 HB2 0.02 0.07 0.09 -0.04 2.71 2.85 3i1p01 ASP 19 HB3 0.02 -0.10 0.17 -0.04 2.70 2.75 3i1p01 ALA 20 H -0.00 0.22 -0.36 -0.55 8.40 7.71 3i1p01 ALA 20 HA -0.00 -0.07 0.59 -0.75 4.34 4.10 3i1p01 ALA 20 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 3i1p01 LEU 21 H -0.00 -0.00 0.12 -0.55 8.37 7.94 3i1p01 LEU 21 HA 0.00 0.14 0.30 -0.75 4.35 4.04 3i1p01 LEU 21 HB2 -0.00 -0.04 0.17 -0.04 1.64 1.73 3i1p01 LEU 21 HB3 -0.00 -0.20 0.30 -0.04 1.64 1.69 3i1p01 LEU 21 HG 0.00 0.02 0.10 -0.04 1.64 1.72 3i1p01 LEU 21 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 3i1p01 LEU 21 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 3i1p01 THR 22 H -0.00 0.26 0.20 -0.55 8.28 8.19 3i1p01 THR 22 HA -0.01 0.07 0.61 -0.75 4.39 4.31 3i1p01 THR 22 HB -0.00 0.16 -0.08 -0.04 4.32 4.35 3i1p01 THR 22 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 3i1p01 ALA 23 H -0.01 0.10 0.11 -0.55 8.40 8.06 3i1p01 ALA 23 HA -0.00 0.13 0.63 -0.75 4.34 4.35 3i1p01 ALA 23 HB3 -0.01 -0.04 0.14 -0.04 1.41 1.46 3i1p01 VAL 24 H -0.00 -0.04 0.20 -0.55 8.24 7.85 3i1p01 VAL 24 HA -0.01 0.28 0.90 -0.75 4.13 4.55 3i1p01 VAL 24 HB -0.00 -0.10 0.02 -0.04 2.12 1.99 3i1p01 VAL 24 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.90 3i1p01 VAL 24 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.86 3i1p01 THR 25 H -0.01 -0.13 0.15 -0.55 8.28 7.74 3i1p01 THR 25 HA -0.01 -0.04 0.33 -0.75 4.39 3.91 3i1p01 THR 25 HB -0.01 0.24 0.21 -0.04 4.32 4.72 3i1p01 THR 25 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 3i1p01 SER 26 H -0.01 -0.09 0.00 -0.55 8.46 7.82 3i1p01 SER 26 HA -0.00 -0.03 0.32 -0.75 4.49 4.02 3i1p01 SER 26 HB2 -0.01 0.18 -0.14 -0.04 3.95 3.94 3i1p01 SER 26 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 3i1p01 LEU 27 H -0.00 0.16 0.15 -0.55 8.37 8.13 3i1p01 LEU 27 HA -0.05 0.17 0.86 -0.75 4.35 4.57 3i1p01 LEU 27 HB2 0.03 -0.06 -0.15 -0.04 1.64 1.42 3i1p01 LEU 27 HB3 0.00 0.17 -0.47 -0.04 1.64 1.30 3i1p01 LEU 27 HG 0.04 0.06 -0.35 -0.04 1.64 1.35 3i1p01 LEU 27 HD13 -0.03 0.10 -0.38 -0.04 0.93 0.58 3i1p01 LEU 27 HD23 0.01 -0.08 -0.22 -0.04 0.89 0.56 3i1p01 SER 28 H -0.16 0.26 0.15 -0.55 8.46 8.17 3i1p01 SER 28 HA -0.02 0.15 0.68 -0.75 4.49 4.55 3i1p01 SER 28 HB2 -0.03 -0.09 0.15 -0.04 3.95 3.94 3i1p01 SER 28 HB3 -0.08 0.02 0.09 -0.04 3.93 3.92 3i1p01 VAL 29 H 0.09 0.21 0.09 -0.55 8.24 8.09 3i1p01 VAL 29 HA 0.32 0.19 0.55 -0.75 4.13 4.44 3i1p01 VAL 29 HB 0.08 0.09 -0.40 -0.04 2.12 1.85 3i1p01 VAL 29 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 3i1p01 VAL 29 HG23 0.00 0.07 -0.40 -0.04 0.95 0.58 3i1p01 ASP 30 H -0.08 0.12 0.05 -0.55 8.40 7.94 3i1p01 ASP 30 HA 0.00 0.16 0.51 -0.75 4.63 4.54 3i1p01 ASP 30 HB2 -0.14 0.15 -0.01 -0.04 2.71 2.67 3i1p01 ASP 30 HB3 -0.11 -0.13 0.02 -0.04 2.70 2.44 3i1p01 LYS 31 H -0.02 0.09 0.19 -0.55 8.42 8.13 3i1p01 LYS 31 HA -0.03 0.16 0.35 -0.75 4.32 4.06 3i1p01 LYS 31 HB2 -0.02 -0.05 -0.01 -0.04 1.87 1.75 3i1p01 LYS 31 HB3 -0.02 0.08 0.09 -0.04 1.79 1.90 3i1p01 LYS 31 HG2 -0.02 0.10 0.09 -0.04 1.46 1.59 3i1p01 LYS 31 HG3 -0.03 -0.16 0.20 -0.04 1.46 1.43 3i1p01 LYS 31 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.57 3i1p01 LYS 31 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 3i1p01 LYS 31 HE2 -0.04 0.04 -0.00 -0.04 2.99 2.96 3i1p01 LYS 31 HE3 -0.04 -0.15 -0.09 -0.04 2.99 2.66 3i1p01 THR 32 H -0.04 -0.26 -0.30 -0.55 8.28 7.14 3i1p01 THR 32 HA -0.07 0.09 0.33 -0.75 4.39 3.99 3i1p01 THR 32 HB -0.25 -0.23 0.06 -0.04 4.32 3.86 3i1p01 THR 32 HG23 -0.08 0.04 -0.13 -0.04 1.22 1.02 3i1p01 SER 33 H -0.36 -0.14 -0.12 -0.55 8.46 7.29 3i1p01 SER 33 HA -0.23 0.19 0.43 -0.75 4.49 4.13 3i1p01 SER 33 HB2 -0.36 -0.09 0.15 -0.04 3.95 3.60 3i1p01 SER 33 HB3 -0.20 -0.26 0.22 -0.04 3.93 3.65 3i1p01 GLY 34 H -0.11 -0.01 0.11 -0.55 8.43 7.88 3i1p01 GLY 34 HA2 -0.04 0.24 0.44 -0.51 4.01 4.14 3i1p01 GLY 34 HA3 -0.04 0.05 0.32 -0.51 4.01 3.83 3i1p01 GLU 35 H -0.06 0.02 0.09 -0.55 8.60 8.10 3i1p01 GLU 35 HA 0.02 0.16 0.57 -0.75 4.29 4.29 3i1p01 GLU 35 HB2 -0.02 -0.09 0.11 -0.04 2.09 2.06 3i1p01 GLU 35 HB3 0.03 0.07 -0.00 -0.04 1.99 2.04 3i1p01 GLU 35 HG2 -0.00 0.13 -0.02 -0.04 2.34 2.41 3i1p01 GLU 35 HG3 -0.06 -0.27 0.06 -0.04 2.34 2.03 3i1p01 LYS 36 H 0.06 0.14 0.17 -0.55 8.42 8.24 3i1p01 LYS 36 HA 0.15 0.53 0.67 -0.75 4.32 4.92 3i1p01 LYS 36 HB2 0.06 -0.05 0.01 -0.04 1.87 1.84 3i1p01 LYS 36 HB3 0.05 0.08 0.03 -0.04 1.79 1.91 3i1p01 LYS 36 HG2 0.04 0.02 0.17 -0.04 1.46 1.64 3i1p01 LYS 36 HG3 0.05 -0.05 0.16 -0.04 1.46 1.58 3i1p01 LYS 36 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 3i1p01 LYS 36 HD3 0.02 0.03 0.03 -0.04 1.68 1.73 3i1p01 LYS 36 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 3i1p01 LYS 36 HE3 0.02 0.04 0.05 -0.04 2.99 3.06 3i1p01 HIS 37 H 0.51 0.46 0.18 -0.55 8.41 9.01 3i1p01 HIS 37 HA 0.17 0.13 0.85 -0.75 4.63 5.02 3i1p01 HIS 37 HB2 0.37 0.06 -0.12 -0.04 3.26 3.53 3i1p01 HIS 37 HB3 0.13 -0.16 -0.13 -0.04 3.20 3.00 3i1p01 HIS 37 HD2 0.34 0.34 -0.11 -0.04 6.97 7.50 3i1p01 HIS 37 HE1 0.03 -0.13 -0.34 -0.04 7.75 7.26 3i1p01 LEU 38 H 0.22 0.10 0.05 -0.55 8.37 8.20 3i1p01 LEU 38 HA -0.16 0.08 0.48 -0.75 4.35 3.99 3i1p01 LEU 38 HB2 -1.46 -0.04 -0.01 -0.04 1.64 0.10 3i1p01 LEU 38 HB3 -0.38 0.12 0.01 -0.04 1.64 1.34 3i1p01 LEU 38 HG -0.02 -0.08 0.06 -0.04 1.64 1.56 3i1p01 LEU 38 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 3i1p01 LEU 38 HD23 -0.06 0.02 0.00 -0.04 0.89 0.81 3i1p01 ARG 39 H -0.15 0.17 0.20 -0.55 8.46 8.13 3i1p01 ARG 39 HA -0.23 -0.01 0.39 -0.75 4.34 3.73 3i1p01 ARG 39 HB2 -0.07 0.05 0.19 -0.04 1.90 2.03 3i1p01 ARG 39 HB3 0.06 0.05 0.04 -0.04 1.80 1.91 3i1p01 ARG 39 HG2 -0.17 0.01 0.03 -0.04 1.67 1.49 3i1p01 ARG 39 HG3 -0.17 -0.06 0.10 -0.04 1.67 1.50 3i1p01 ARG 39 HD2 -0.02 0.07 0.02 -0.04 3.22 3.25 3i1p01 ARG 39 HD3 -0.04 0.00 0.01 -0.04 3.22 3.16 3i1p01 HIS 40 H -0.08 0.08 0.18 -0.55 8.41 8.04 3i1p01 HIS 40 HA 0.20 -0.02 0.33 -0.75 4.63 4.38 3i1p01 HIS 40 HB2 0.02 0.28 -0.12 -0.04 3.26 3.40 3i1p01 HIS 40 HB3 0.09 -0.02 0.24 -0.04 3.20 3.47 3i1p01 HIS 40 HD2 0.07 -0.00 0.02 -0.04 6.97 7.02 3i1p01 HIS 40 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.68 3i1p01 HIS 41 H 0.54 0.23 -0.03 -0.55 8.41 8.60 3i1p01 HIS 41 HA 0.05 0.09 0.48 -0.75 4.63 4.49 3i1p01 HIS 41 HB2 0.04 -0.07 0.13 -0.04 3.26 3.33 3i1p01 HIS 41 HB3 0.10 0.13 -0.42 -0.04 3.20 2.96 3i1p01 HIS 41 HD2 0.25 -0.01 -0.27 -0.04 6.97 6.90 3i1p01 HIS 41 HE1 0.07 -0.05 -0.02 -0.04 7.75 7.71 3i1p01 ILE 42 H -0.24 0.16 0.13 -0.55 8.25 7.74 3i1p01 ILE 42 HA -0.11 0.19 0.71 -0.75 4.18 4.21 3i1p01 ILE 42 HB -0.21 -0.02 0.13 -0.04 1.89 1.75 3i1p01 ILE 42 HG12 -0.45 -0.02 -0.09 -0.04 1.49 0.89 3i1p01 ILE 42 HG13 -0.22 -0.03 -0.05 -0.04 1.21 0.87 3i1p01 ILE 42 HG23 -0.14 -0.03 -0.14 -0.04 0.93 0.58 3i1p01 ILE 42 HD13 -0.22 0.00 -0.16 -0.04 0.88 0.45 3i1p01 THR 43 H -0.07 0.39 0.24 -0.55 8.28 8.29 3i1p01 THR 43 HA -0.04 0.15 0.42 -0.75 4.39 4.17 3i1p01 THR 43 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 3i1p01 THR 43 HG23 -0.35 0.10 0.02 -0.04 1.22 0.96 3i1p01 ALA 44 H 0.02 0.15 0.15 -0.55 8.40 8.17 3i1p01 ALA 44 HA -0.02 0.17 0.46 -0.75 4.34 4.19 3i1p01 ALA 44 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3i1p01 ASP 45 H 0.05 -0.10 -0.25 -0.55 8.40 7.54 3i1p01 ASP 45 HA 0.00 0.50 0.76 -0.75 4.63 5.14 3i1p01 ASP 45 HB2 0.26 -0.16 0.01 -0.04 2.71 2.79 3i1p01 ASP 45 HB3 0.20 0.08 0.09 -0.04 2.70 3.04 3i1p01 GLY 46 H -0.05 0.24 -0.44 -0.55 8.43 7.64 3i1p01 GLY 46 HA2 -0.12 0.07 0.18 -0.51 4.01 3.63 3i1p01 GLY 46 HA3 -0.19 0.09 0.27 -0.51 4.01 3.66 3i1p01 TYR 47 H 0.05 -0.09 -0.15 -0.55 8.29 7.55 3i1p01 TYR 47 HA -0.00 0.29 0.80 -0.75 4.56 4.89 3i1p01 TYR 47 HB2 -0.08 -0.08 0.04 -0.04 3.06 2.89 3i1p01 TYR 47 HB3 -0.05 -0.11 0.07 -0.04 2.98 2.84 3i1p01 TYR 47 HD2 -0.03 -0.10 -0.12 -0.04 7.15 6.86 3i1p01 TYR 47 HE2 -0.01 0.05 -0.09 -0.04 6.85 6.76 3i1p01 TYR 48 H 0.21 0.13 0.18 -0.55 8.29 8.26 3i1p01 TYR 48 HA -0.02 0.19 0.79 -0.75 4.56 4.77 3i1p01 TYR 48 HB2 0.00 0.06 -0.32 -0.04 3.06 2.75 3i1p01 TYR 48 HB3 0.02 -0.12 0.10 -0.04 2.98 2.94 3i1p01 TYR 48 HD2 0.07 0.03 0.04 -0.04 7.15 7.25 3i1p01 TYR 48 HE2 0.11 -0.00 -0.07 -0.04 6.85 6.85 3i1p01 ARG 49 H 0.09 0.19 0.12 -0.55 8.46 8.30 3i1p01 ARG 49 HA -0.06 0.01 0.75 -0.75 4.34 4.29 3i1p01 ARG 49 HB2 -0.13 0.06 0.13 -0.04 1.90 1.92 3i1p01 ARG 49 HB3 -0.30 0.13 -0.01 -0.04 1.80 1.58 3i1p01 ARG 49 HG2 -0.26 -0.12 -0.04 -0.04 1.67 1.22 3i1p01 ARG 49 HG3 -0.10 0.06 0.09 -0.04 1.67 1.68 3i1p01 ARG 49 HD2 -0.84 0.02 -0.10 -0.04 3.22 2.26 3i1p01 ARG 49 HD3 -0.29 0.03 -0.04 -0.04 3.22 2.87 3i1p01 GLY 50 H 0.02 -0.01 0.12 -0.55 8.43 8.01 3i1p01 GLY 50 HA2 0.03 0.03 0.32 -0.51 4.01 3.87 3i1p01 GLY 50 HA3 0.01 0.18 0.57 -0.51 4.01 4.26 3i1p01 ARG 51 H 0.09 -0.15 -0.21 -0.55 8.46 7.63 3i1p01 ARG 51 HA 0.06 0.26 0.82 -0.75 4.34 4.73 3i1p01 ARG 51 HB2 0.14 -0.30 0.02 -0.04 1.90 1.72 3i1p01 ARG 51 HB3 0.08 0.09 -0.09 -0.04 1.80 1.84 3i1p01 ARG 51 HG2 0.05 0.07 -0.08 -0.04 1.67 1.67 3i1p01 ARG 51 HG3 0.04 0.19 -0.44 -0.04 1.67 1.42 3i1p01 ARG 51 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.20 3i1p01 ARG 51 HD3 0.14 -0.03 -0.06 -0.04 3.22 3.24 3i1p01 LYS 52 H 0.02 0.29 0.08 -0.55 8.42 8.26 3i1p01 LYS 52 HA -0.14 0.16 0.94 -0.75 4.32 4.53 3i1p01 LYS 52 HB2 0.08 -0.12 -0.15 -0.04 1.87 1.64 3i1p01 LYS 52 HB3 -0.03 0.04 0.09 -0.04 1.79 1.85 3i1p01 LYS 52 HG2 -0.74 0.03 -0.20 -0.04 1.46 0.51 3i1p01 LYS 52 HG3 -0.49 -0.06 -0.11 -0.04 1.46 0.76 3i1p01 LYS 52 HD2 -0.16 0.20 -0.52 -0.04 1.69 1.17 3i1p01 LYS 52 HD3 -0.22 0.05 -0.18 -0.04 1.68 1.29 3i1p01 LYS 52 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.83 3i1p01 LYS 52 HE3 -0.03 -0.07 0.00 -0.04 2.99 2.84 3i1p01 VAL 53 H -0.14 0.42 0.07 -0.55 8.24 8.04 3i1p01 VAL 53 HA -0.06 0.21 0.85 -0.75 4.13 4.38 3i1p01 VAL 53 HB -0.07 -0.02 0.18 -0.04 2.12 2.17 3i1p01 VAL 53 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 3i1p01 VAL 53 HG23 -0.09 -0.01 0.07 -0.04 0.95 0.88 3i1p01 ILE 54 H -0.09 0.04 0.11 -0.55 8.25 7.75 3i1p01 ILE 54 HA -0.06 0.03 0.21 -0.75 4.18 3.60 3i1p01 ILE 54 HB -0.06 -0.09 0.16 -0.04 1.89 1.85 3i1p01 ILE 54 HG12 -0.11 -0.04 0.08 -0.04 1.49 1.38 3i1p01 ILE 54 HG13 -0.11 0.04 -0.10 -0.04 1.21 1.00 3i1p01 ILE 54 HG23 -0.06 0.01 0.07 -0.04 0.93 0.91 3i1p01 ILE 54 HD13 -0.08 0.02 -0.03 -0.04 0.88 0.75 3i1p01 ALA 55 H -0.09 0.04 -0.03 -0.55 8.40 7.78 3i1p01 ALA 55 HA -0.09 0.12 0.42 -0.75 4.34 4.04 3i1p01 ALA 55 HB3 -0.04 0.05 -0.00 -0.04 1.41 1.37 3i1p01 LYS 56 H -0.05 0.01 0.02 -0.55 8.42 7.85 3i1p01 LYS 56 HA -0.02 0.13 0.12 -0.75 4.32 3.79 3i1p01 LYS 56 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 3i1p01 LYS 56 HB3 -0.02 0.05 0.07 -0.04 1.79 1.85 3i1p01 LYS 56 HG2 -0.03 -0.08 0.07 -0.04 1.46 1.38 3i1p01 LYS 56 HG3 -0.02 0.04 0.03 -0.04 1.46 1.46 3i1p01 LYS 56 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 3i1p01 LYS 56 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.46 3i1p01 LYS 56 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 3i1p01 LYS 56 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.93