============================================================================= 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 -52.625 -90.164 -13.555 -99.200 -91.000 HIS 37 0.900 -22.455 -95.145 -19.030 -99.200 -91.000 HIS 40 0.900 -27.158 -90.918 -25.412 -99.200 -91.000 HIS 41 0.900 -26.100 -88.115 -18.359 -99.200 -91.000 TYR 47 0.840 -12.145 -94.635 -17.580 -99.200 -91.000 TYR 48 0.840 -20.040 -90.514 -23.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1n01 ALA 1 HA 0.00 -0.08 0.21 -0.75 4.34 3.72 3i1n01 ALA 1 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 3i1n01 VAL 2 H 0.00 0.22 0.11 -0.55 8.24 8.02 3i1n01 VAL 2 HA 0.00 0.09 0.67 -0.75 4.13 4.13 3i1n01 VAL 2 HB 0.00 0.08 -0.22 -0.04 2.12 1.95 3i1n01 VAL 2 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 3i1n01 VAL 2 HG23 0.00 0.00 0.04 -0.04 0.95 0.95 3i1n01 GLN 3 H 0.00 0.11 0.10 -0.55 8.47 8.13 3i1n01 GLN 3 HA 0.00 -0.03 0.39 -0.75 4.36 3.96 3i1n01 GLN 3 HB2 0.00 0.14 0.02 -0.04 2.15 2.27 3i1n01 GLN 3 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 3i1n01 GLN 3 HG2 0.00 -0.05 0.02 -0.04 2.40 2.33 3i1n01 GLN 3 HG3 0.00 0.02 -0.33 -0.04 2.39 2.04 3i1n01 GLN 3 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 3i1n01 GLN 3 HE22 0.00 -0.00 -0.18 -0.04 7.69 7.47 3i1n01 GLN 4 H 0.00 0.03 0.20 -0.55 8.47 8.16 3i1n01 GLN 4 HA 0.00 0.23 0.84 -0.75 4.36 4.68 3i1n01 GLN 4 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 3i1n01 GLN 4 HB3 0.00 -0.00 -0.03 -0.04 2.02 1.95 3i1n01 GLN 4 HG2 0.00 0.05 0.05 -0.04 2.40 2.46 3i1n01 GLN 4 HG3 0.00 0.03 0.01 -0.04 2.39 2.39 3i1n01 GLN 4 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 3i1n01 GLN 4 HE22 0.00 0.03 0.01 -0.04 7.69 7.68 3i1n01 ASN 5 H 0.00 0.07 0.12 -0.55 8.53 8.17 3i1n01 ASN 5 HA 0.00 0.20 0.73 -0.75 4.76 4.94 3i1n01 ASN 5 HB2 0.00 0.01 -0.09 -0.04 2.88 2.76 3i1n01 ASN 5 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 3i1n01 ASN 5 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.92 3i1n01 ASN 5 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 3i1n01 LYS 6 H 0.00 0.12 0.06 -0.55 8.42 8.05 3i1n01 LYS 6 HA 0.00 0.10 0.48 -0.75 4.32 4.14 3i1n01 LYS 6 HB2 0.00 0.01 0.09 -0.04 1.87 1.92 3i1n01 LYS 6 HB3 0.00 -0.06 0.13 -0.04 1.79 1.83 3i1n01 LYS 6 HG2 0.00 0.26 -0.23 -0.04 1.46 1.46 3i1n01 LYS 6 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 3i1n01 LYS 6 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3i1n01 LYS 6 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 3i1n01 LYS 6 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3i1n01 LYS 6 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3i1n01 PRO 7 HA 0.00 0.04 0.53 -0.51 4.44 4.50 3i1n01 PRO 7 HB2 0.00 0.03 -0.01 -0.04 2.28 2.25 3i1n01 PRO 7 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 3i1n01 PRO 7 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 3i1n01 PRO 7 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 3i1n01 PRO 7 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 3i1n01 PRO 7 HD3 0.00 0.26 0.30 -0.04 3.65 4.17 3i1n01 THR 8 H 0.00 0.06 0.18 -0.55 8.28 7.97 3i1n01 THR 8 HA -0.00 0.24 0.45 -0.75 4.39 4.33 3i1n01 THR 8 HB -0.00 0.01 0.17 -0.04 4.32 4.45 3i1n01 THR 8 HG23 -0.00 0.06 0.08 -0.04 1.22 1.32 3i1n01 ARG 9 H -0.00 0.23 0.19 -0.55 8.46 8.32 3i1n01 ARG 9 HA -0.00 0.13 0.43 -0.75 4.34 4.15 3i1n01 ARG 9 HB2 -0.00 0.06 0.13 -0.04 1.90 2.05 3i1n01 ARG 9 HB3 -0.00 0.04 0.16 -0.04 1.80 1.96 3i1n01 ARG 9 HG2 -0.00 0.02 -0.37 -0.04 1.67 1.28 3i1n01 ARG 9 HG3 -0.00 0.06 -0.02 -0.04 1.67 1.66 3i1n01 ARG 9 HD2 -0.00 -0.18 0.08 -0.04 3.22 3.08 3i1n01 ARG 9 HD3 -0.00 0.05 -0.00 -0.04 3.22 3.23 3i1n01 SER 10 H -0.00 0.02 -0.27 -0.55 8.46 7.66 3i1n01 SER 10 HA -0.01 0.14 0.49 -0.75 4.49 4.37 3i1n01 SER 10 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 3i1n01 SER 10 HB3 -0.00 -0.07 0.08 -0.04 3.93 3.89 3i1n01 LYS 11 H -0.00 0.06 -0.17 -0.55 8.42 7.76 3i1n01 LYS 11 HA -0.00 0.06 0.26 -0.75 4.32 3.88 3i1n01 LYS 11 HB2 -0.00 -0.08 0.15 -0.04 1.87 1.90 3i1n01 LYS 11 HB3 0.00 0.07 0.07 -0.04 1.79 1.89 3i1n01 LYS 11 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 3i1n01 LYS 11 HG3 0.00 0.04 -0.06 -0.04 1.46 1.41 3i1n01 LYS 11 HD2 0.00 -0.03 0.10 -0.04 1.69 1.72 3i1n01 LYS 11 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 3i1n01 LYS 11 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 3i1n01 LYS 11 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3i1n01 ARG 12 H -0.00 0.41 -0.26 -0.55 8.46 8.06 3i1n01 ARG 12 HA 0.00 0.03 0.41 -0.75 4.34 4.03 3i1n01 ARG 12 HB2 -0.00 0.04 0.05 -0.04 1.90 1.95 3i1n01 ARG 12 HB3 -0.00 0.10 0.11 -0.04 1.80 1.97 3i1n01 ARG 12 HG2 -0.00 0.02 -0.18 -0.04 1.67 1.47 3i1n01 ARG 12 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 3i1n01 ARG 12 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 3i1n01 ARG 12 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3i1n01 GLY 13 H -0.01 0.39 -0.10 -0.55 8.43 8.18 3i1n01 GLY 13 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3i1n01 GLY 13 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 3i1n01 MET 14 H -0.01 0.48 -0.21 -0.55 8.47 8.18 3i1n01 MET 14 HA -0.04 -0.01 0.31 -0.75 4.52 4.03 3i1n01 MET 14 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 3i1n01 MET 14 HB3 -0.01 -0.04 0.03 -0.04 2.03 1.96 3i1n01 MET 14 HG2 -0.02 -0.03 0.02 -0.04 2.63 2.56 3i1n01 MET 14 HG3 -0.01 0.06 -0.09 -0.04 2.56 2.48 3i1n01 MET 14 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.97 3i1n01 ARG 15 H -0.00 0.70 0.09 -0.55 8.46 8.69 3i1n01 ARG 15 HA 0.02 -0.05 0.44 -0.75 4.34 4.00 3i1n01 ARG 15 HB2 0.01 -0.04 0.17 -0.04 1.90 2.00 3i1n01 ARG 15 HB3 0.01 0.19 0.18 -0.04 1.80 2.13 3i1n01 ARG 15 HG2 0.02 0.00 -0.10 -0.04 1.67 1.55 3i1n01 ARG 15 HG3 0.02 -0.05 0.09 -0.04 1.67 1.70 3i1n01 ARG 15 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 3i1n01 ARG 15 HD3 0.01 -0.04 0.00 -0.04 3.22 3.16 3i1n01 ARG 16 H -0.01 0.53 -0.61 -0.55 8.46 7.82 3i1n01 ARG 16 HA 0.01 0.06 0.70 -0.75 4.34 4.36 3i1n01 ARG 16 HB2 -0.02 0.21 0.09 -0.04 1.90 2.14 3i1n01 ARG 16 HB3 -0.01 -0.12 0.15 -0.04 1.80 1.78 3i1n01 ARG 16 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 3i1n01 ARG 16 HG3 -0.00 0.16 -0.10 -0.04 1.67 1.69 3i1n01 ARG 16 HD2 -0.00 -0.03 -0.13 -0.04 3.22 3.02 3i1n01 ARG 16 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3i1n01 SER 17 H -0.08 0.86 -0.12 -0.55 8.46 8.56 3i1n01 SER 17 HA -0.12 -0.01 0.24 -0.75 4.49 3.85 3i1n01 SER 17 HB2 -0.20 -0.09 0.14 -0.04 3.95 3.76 3i1n01 SER 17 HB3 -0.16 0.21 0.26 -0.04 3.93 4.20 3i1n01 HIS 18 H -0.06 0.14 -0.41 -0.55 8.41 7.54 3i1n01 HIS 18 HA 0.00 0.19 0.80 -0.75 4.63 4.86 3i1n01 HIS 18 HB2 0.00 0.03 0.02 -0.04 3.26 3.28 3i1n01 HIS 18 HB3 0.00 -0.00 0.13 -0.04 3.20 3.28 3i1n01 HIS 18 HD2 0.00 0.07 0.01 -0.04 6.97 7.01 3i1n01 HIS 18 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.65 3i1n01 ASP 19 H 0.01 0.70 -0.18 -0.55 8.40 8.39 3i1n01 ASP 19 HA 0.04 0.03 0.13 -0.75 4.63 4.08 3i1n01 ASP 19 HB2 0.01 0.21 0.19 -0.04 2.71 3.09 3i1n01 ASP 19 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 3i1n01 ALA 20 H 0.02 0.13 -0.56 -0.55 8.40 7.44 3i1n01 ALA 20 HA 0.01 -0.04 0.25 -0.75 4.34 3.80 3i1n01 ALA 20 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 3i1n01 LEU 21 H 0.01 0.02 0.17 -0.55 8.37 8.01 3i1n01 LEU 21 HA 0.01 0.14 0.52 -0.75 4.35 4.26 3i1n01 LEU 21 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.54 3i1n01 LEU 21 HB3 0.00 0.01 0.09 -0.04 1.64 1.70 3i1n01 LEU 21 HG 0.00 -0.01 0.12 -0.04 1.64 1.72 3i1n01 LEU 21 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3i1n01 LEU 21 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 3i1n01 THR 22 H 0.00 0.14 0.17 -0.55 8.28 8.05 3i1n01 THR 22 HA 0.00 0.15 0.94 -0.75 4.39 4.73 3i1n01 THR 22 HB 0.00 -0.05 0.15 -0.04 4.32 4.39 3i1n01 THR 22 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 3i1n01 ALA 23 H -0.00 0.14 0.13 -0.55 8.40 8.12 3i1n01 ALA 23 HA -0.01 0.05 0.52 -0.75 4.34 4.15 3i1n01 ALA 23 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 3i1n01 VAL 24 H -0.01 0.06 0.16 -0.55 8.24 7.89 3i1n01 VAL 24 HA -0.01 0.20 0.26 -0.75 4.13 3.83 3i1n01 VAL 24 HB -0.03 -0.13 0.17 -0.04 2.12 2.09 3i1n01 VAL 24 HG13 -0.03 -0.03 -0.03 -0.04 0.97 0.84 3i1n01 VAL 24 HG23 -0.02 0.03 0.10 -0.04 0.95 1.02 3i1n01 THR 25 H -0.02 0.07 0.09 -0.55 8.28 7.86 3i1n01 THR 25 HA -0.02 0.01 0.35 -0.75 4.39 3.98 3i1n01 THR 25 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 3i1n01 THR 25 HG23 -0.01 0.01 -0.45 -0.04 1.22 0.73 3i1n01 SER 26 H -0.03 0.04 -0.80 -0.55 8.46 7.12 3i1n01 SER 26 HA -0.04 0.24 0.64 -0.75 4.49 4.58 3i1n01 SER 26 HB2 -0.02 0.20 0.09 -0.04 3.95 4.18 3i1n01 SER 26 HB3 -0.03 -0.10 0.08 -0.04 3.93 3.84 3i1n01 LEU 27 H -0.06 -0.03 -0.22 -0.55 8.37 7.51 3i1n01 LEU 27 HA -0.14 0.14 0.74 -0.75 4.35 4.34 3i1n01 LEU 27 HB2 -0.11 0.00 -0.09 -0.04 1.64 1.41 3i1n01 LEU 27 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.41 3i1n01 LEU 27 HG -0.07 0.05 -0.24 -0.04 1.64 1.34 3i1n01 LEU 27 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.78 3i1n01 LEU 27 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 3i1n01 SER 28 H -0.38 0.58 0.33 -0.55 8.46 8.45 3i1n01 SER 28 HA -0.12 0.11 0.68 -0.75 4.49 4.40 3i1n01 SER 28 HB2 -0.11 0.06 0.01 -0.04 3.95 3.86 3i1n01 SER 28 HB3 -0.11 0.08 -0.04 -0.04 3.93 3.82 3i1n01 VAL 29 H -0.05 0.14 0.15 -0.55 8.24 7.93 3i1n01 VAL 29 HA 0.03 0.22 0.91 -0.75 4.13 4.53 3i1n01 VAL 29 HB -0.01 -0.08 0.08 -0.04 2.12 2.07 3i1n01 VAL 29 HG13 0.01 0.12 -0.11 -0.04 0.97 0.95 3i1n01 VAL 29 HG23 -0.01 -0.04 -0.07 -0.04 0.95 0.78 3i1n01 ASP 30 H 0.14 0.73 0.34 -0.55 8.40 9.06 3i1n01 ASP 30 HA 0.13 -0.04 0.61 -0.75 4.63 4.58 3i1n01 ASP 30 HB2 0.09 0.06 0.05 -0.04 2.71 2.87 3i1n01 ASP 30 HB3 0.01 0.13 0.05 -0.04 2.70 2.85 3i1n01 LYS 31 H 0.02 0.03 0.18 -0.55 8.42 8.10 3i1n01 LYS 31 HA -0.01 0.15 0.34 -0.75 4.32 4.05 3i1n01 LYS 31 HB2 -0.01 0.04 0.03 -0.04 1.87 1.88 3i1n01 LYS 31 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 3i1n01 LYS 31 HG2 -0.01 -0.10 0.08 -0.04 1.46 1.39 3i1n01 LYS 31 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 3i1n01 LYS 31 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 3i1n01 LYS 31 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 3i1n01 LYS 31 HE2 -0.03 -0.09 -0.27 -0.04 2.99 2.56 3i1n01 LYS 31 HE3 -0.02 0.04 -0.14 -0.04 2.99 2.83 3i1n01 THR 32 H -0.04 -0.14 -0.19 -0.55 8.28 7.36 3i1n01 THR 32 HA -0.06 0.19 0.50 -0.75 4.39 4.26 3i1n01 THR 32 HB -0.13 -0.03 -0.06 -0.04 4.32 4.06 3i1n01 THR 32 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 3i1n01 SER 33 H -0.20 -0.04 -0.14 -0.55 8.46 7.53 3i1n01 SER 33 HA -0.21 0.23 0.90 -0.75 4.49 4.65 3i1n01 SER 33 HB2 -0.29 -0.06 0.04 -0.04 3.95 3.59 3i1n01 SER 33 HB3 -0.96 -0.01 -0.12 -0.04 3.93 2.80 3i1n01 GLY 34 H -0.08 0.07 0.07 -0.55 8.43 7.94 3i1n01 GLY 34 HA2 -0.03 0.12 0.40 -0.51 4.01 4.00 3i1n01 GLY 34 HA3 -0.02 -0.09 0.38 -0.51 4.01 3.77 3i1n01 GLU 35 H 0.00 0.04 0.06 -0.55 8.60 8.16 3i1n01 GLU 35 HA 0.04 -0.05 0.46 -0.75 4.29 3.99 3i1n01 GLU 35 HB2 0.02 0.04 -0.47 -0.04 2.09 1.64 3i1n01 GLU 35 HB3 0.10 0.10 -0.03 -0.04 1.99 2.12 3i1n01 GLU 35 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.20 3i1n01 GLU 35 HG3 0.08 -0.03 -0.08 -0.04 2.34 2.26 3i1n01 LYS 36 H 0.04 -0.01 0.14 -0.55 8.42 8.03 3i1n01 LYS 36 HA 0.02 0.28 0.74 -0.75 4.32 4.61 3i1n01 LYS 36 HB2 0.01 -0.06 0.04 -0.04 1.87 1.83 3i1n01 LYS 36 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 3i1n01 LYS 36 HG2 -0.02 0.05 -0.10 -0.04 1.46 1.34 3i1n01 LYS 36 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 3i1n01 LYS 36 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3i1n01 LYS 36 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 3i1n01 LYS 36 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 3i1n01 LYS 36 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.89 3i1n01 HIS 37 H -0.14 0.21 0.22 -0.55 8.41 8.16 3i1n01 HIS 37 HA 0.03 -0.03 0.37 -0.75 4.63 4.24 3i1n01 HIS 37 HB2 0.10 0.10 -0.13 -0.04 3.26 3.30 3i1n01 HIS 37 HB3 0.07 0.11 -0.12 -0.04 3.20 3.22 3i1n01 HIS 37 HD2 0.05 0.03 -0.26 -0.04 6.97 6.75 3i1n01 HIS 37 HE1 0.08 -0.14 -0.10 -0.04 7.75 7.55 3i1n01 LEU 38 H 0.06 0.13 0.10 -0.55 8.37 8.11 3i1n01 LEU 38 HA -0.08 -0.03 0.51 -0.75 4.35 4.00 3i1n01 LEU 38 HB2 -0.34 0.04 0.04 -0.04 1.64 1.35 3i1n01 LEU 38 HB3 -0.20 0.07 0.06 -0.04 1.64 1.53 3i1n01 LEU 38 HG -0.11 -0.08 0.08 -0.04 1.64 1.49 3i1n01 LEU 38 HD13 -0.47 0.02 0.01 -0.04 0.93 0.44 3i1n01 LEU 38 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 3i1n01 ARG 39 H -0.04 0.22 0.17 -0.55 8.46 8.26 3i1n01 ARG 39 HA 0.05 0.03 0.44 -0.75 4.34 4.10 3i1n01 ARG 39 HB2 -0.11 0.16 0.20 -0.04 1.90 2.10 3i1n01 ARG 39 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.80 3i1n01 ARG 39 HG2 -0.98 0.01 -0.13 -0.04 1.67 0.53 3i1n01 ARG 39 HG3 -0.49 -0.11 0.12 -0.04 1.67 1.15 3i1n01 ARG 39 HD2 -0.12 0.04 0.04 -0.04 3.22 3.15 3i1n01 ARG 39 HD3 -0.24 -0.01 0.00 -0.04 3.22 2.93 3i1n01 HIS 40 H 0.07 0.10 0.15 -0.55 8.41 8.18 3i1n01 HIS 40 HA 0.40 -0.01 0.31 -0.75 4.63 4.58 3i1n01 HIS 40 HB2 0.19 0.14 -0.23 -0.04 3.26 3.32 3i1n01 HIS 40 HB3 0.09 -0.02 0.16 -0.04 3.20 3.39 3i1n01 HIS 40 HD2 0.19 0.01 0.05 -0.04 6.97 7.17 3i1n01 HIS 40 HE1 0.06 0.01 -0.02 -0.04 7.75 7.75 3i1n01 HIS 41 H 0.44 0.36 -0.62 -0.55 8.41 8.04 3i1n01 HIS 41 HA -0.08 0.14 1.00 -0.75 4.63 4.94 3i1n01 HIS 41 HB2 0.15 0.17 -0.03 -0.04 3.26 3.51 3i1n01 HIS 41 HB3 0.05 0.04 0.03 -0.04 3.20 3.27 3i1n01 HIS 41 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 3i1n01 HIS 41 HE1 0.05 -0.03 -0.06 -0.04 7.75 7.67 3i1n01 ILE 42 H -0.09 0.09 0.13 -0.55 8.25 7.82 3i1n01 ILE 42 HA -0.05 0.19 0.60 -0.75 4.18 4.17 3i1n01 ILE 42 HB -0.05 -0.05 0.08 -0.04 1.89 1.84 3i1n01 ILE 42 HG12 -0.22 -0.01 0.01 -0.04 1.49 1.23 3i1n01 ILE 42 HG13 -0.12 -0.01 -0.06 -0.04 1.21 0.98 3i1n01 ILE 42 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.71 3i1n01 ILE 42 HD13 -0.38 0.00 -0.21 -0.04 0.88 0.25 3i1n01 THR 43 H 0.05 0.54 0.32 -0.55 8.28 8.64 3i1n01 THR 43 HA 0.11 0.21 0.79 -0.75 4.39 4.75 3i1n01 THR 43 HB 0.12 0.06 0.13 -0.04 4.32 4.59 3i1n01 THR 43 HG23 0.01 0.14 0.01 -0.04 1.22 1.33 3i1n01 ALA 44 H 0.08 0.19 0.19 -0.55 8.40 8.32 3i1n01 ALA 44 HA 0.05 0.11 0.27 -0.75 4.34 4.01 3i1n01 ALA 44 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 3i1n01 ASP 45 H 0.12 -0.06 -0.36 -0.55 8.40 7.55 3i1n01 ASP 45 HA 0.07 0.26 0.71 -0.75 4.63 4.91 3i1n01 ASP 45 HB2 0.24 -0.13 -0.02 -0.04 2.71 2.76 3i1n01 ASP 45 HB3 0.26 0.08 0.05 -0.04 2.70 3.05 3i1n01 GLY 46 H 0.07 0.71 -0.26 -0.55 8.43 8.40 3i1n01 GLY 46 HA2 -0.03 -0.04 0.21 -0.51 4.01 3.63 3i1n01 GLY 46 HA3 -0.10 0.31 0.50 -0.51 4.01 4.20 3i1n01 TYR 47 H 0.18 -0.07 0.09 -0.55 8.29 7.93 3i1n01 TYR 47 HA 0.03 0.34 1.05 -0.75 4.56 5.23 3i1n01 TYR 47 HB2 0.00 -0.13 -0.01 -0.04 3.06 2.89 3i1n01 TYR 47 HB3 0.00 -0.03 -0.09 -0.04 2.98 2.82 3i1n01 TYR 47 HD2 0.01 -0.09 -0.48 -0.04 7.15 6.56 3i1n01 TYR 47 HE2 0.01 -0.01 -0.18 -0.04 6.85 6.63 3i1n01 TYR 48 H 0.15 0.81 0.20 -0.55 8.29 8.90 3i1n01 TYR 48 HA -0.09 0.03 0.58 -0.75 4.56 4.32 3i1n01 TYR 48 HB2 -0.04 -0.02 -0.19 -0.04 3.06 2.77 3i1n01 TYR 48 HB3 -0.02 -0.00 0.08 -0.04 2.98 2.99 3i1n01 TYR 48 HD2 -0.07 0.06 -0.03 -0.04 7.15 7.06 3i1n01 TYR 48 HE2 0.05 -0.05 -0.12 -0.04 6.85 6.68 3i1n01 ARG 49 H -0.17 0.06 0.08 -0.55 8.46 7.87 3i1n01 ARG 49 HA -0.16 -0.06 0.35 -0.75 4.34 3.72 3i1n01 ARG 49 HB2 -0.31 0.28 0.11 -0.04 1.90 1.94 3i1n01 ARG 49 HB3 -0.20 -0.04 0.16 -0.04 1.80 1.68 3i1n01 ARG 49 HG2 -0.51 -0.02 -0.01 -0.04 1.67 1.09 3i1n01 ARG 49 HG3 -1.83 -0.04 -0.35 -0.04 1.67 -0.60 3i1n01 ARG 49 HD2 -0.38 -0.02 -0.04 -0.04 3.22 2.74 3i1n01 ARG 49 HD3 -0.43 0.04 -0.07 -0.04 3.22 2.72 3i1n01 GLY 50 H -0.01 -0.11 0.06 -0.55 8.43 7.82 3i1n01 GLY 50 HA2 0.04 -0.14 0.27 -0.51 4.01 3.67 3i1n01 GLY 50 HA3 0.02 0.13 0.61 -0.51 4.01 4.25 3i1n01 ARG 51 H 0.09 0.05 0.03 -0.55 8.46 8.08 3i1n01 ARG 51 HA 0.08 -0.04 0.37 -0.75 4.34 3.99 3i1n01 ARG 51 HB2 0.02 0.04 -0.30 -0.04 1.90 1.62 3i1n01 ARG 51 HB3 0.04 0.21 -0.10 -0.04 1.80 1.91 3i1n01 ARG 51 HG2 0.02 0.00 -0.19 -0.04 1.67 1.46 3i1n01 ARG 51 HG3 0.02 -0.06 0.00 -0.04 1.67 1.59 3i1n01 ARG 51 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 3i1n01 ARG 51 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 3i1n01 LYS 52 H 0.01 0.12 0.05 -0.55 8.42 8.05 3i1n01 LYS 52 HA -0.54 0.20 0.80 -0.75 4.32 4.03 3i1n01 LYS 52 HB2 -0.23 -0.09 -0.01 -0.04 1.87 1.51 3i1n01 LYS 52 HB3 -0.09 -0.09 0.18 -0.04 1.79 1.75 3i1n01 LYS 52 HG2 -0.18 -0.09 -0.01 -0.04 1.46 1.13 3i1n01 LYS 52 HG3 -0.20 -0.01 -0.14 -0.04 1.46 1.07 3i1n01 LYS 52 HD2 -0.58 0.56 0.02 -0.04 1.69 1.65 3i1n01 LYS 52 HD3 -1.59 -0.24 -0.14 -0.04 1.68 -0.33 3i1n01 LYS 52 HE2 -0.18 -0.06 -0.03 -0.04 2.99 2.69 3i1n01 LYS 52 HE3 -0.25 0.32 0.12 -0.04 2.99 3.14 3i1n01 VAL 53 H -0.11 0.18 0.13 -0.55 8.24 7.89 3i1n01 VAL 53 HA -0.04 0.02 0.54 -0.75 4.13 3.89 3i1n01 VAL 53 HB -0.02 -0.11 0.09 -0.04 2.12 2.05 3i1n01 VAL 53 HG13 0.07 0.02 -0.06 -0.04 0.97 0.96 3i1n01 VAL 53 HG23 -0.03 0.02 -0.29 -0.04 0.95 0.60 3i1n01 ILE 54 H -0.05 0.05 0.08 -0.55 8.25 7.78 3i1n01 ILE 54 HA -0.05 -0.08 0.41 -0.75 4.18 3.72 3i1n01 ILE 54 HB -0.07 0.10 -0.33 -0.04 1.89 1.55 3i1n01 ILE 54 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.36 3i1n01 ILE 54 HG13 -0.06 0.02 -0.05 -0.04 1.21 1.09 3i1n01 ILE 54 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.70 3i1n01 ILE 54 HD13 -0.04 -0.00 0.03 -0.04 0.88 0.83 3i1n01 ALA 55 H -0.04 0.03 0.08 -0.55 8.40 7.93 3i1n01 ALA 55 HA -0.07 0.17 0.20 -0.75 4.34 3.89 3i1n01 ALA 55 HB3 -0.03 -0.02 0.07 -0.04 1.41 1.39 3i1n01 LYS 56 H -0.04 -0.08 -0.54 -0.55 8.42 7.21 3i1n01 LYS 56 HA -0.02 0.27 0.66 -0.75 4.32 4.48 3i1n01 LYS 56 HB2 -0.02 -0.03 -0.01 -0.04 1.87 1.77 3i1n01 LYS 56 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 3i1n01 LYS 56 HG2 -0.01 0.06 -0.13 -0.04 1.46 1.34 3i1n01 LYS 56 HG3 -0.02 -0.12 -0.29 -0.04 1.46 0.99 3i1n01 LYS 56 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 3i1n01 LYS 56 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 3i1n01 LYS 56 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 3i1n01 LYS 56 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91