============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 4 0.840 6.449 2.856 11.515 -99.200 -91.000 PHE 9 1.000 22.958 0.344 3.325 -99.200 -91.000 PHE 11 1.000 15.226 7.075 -1.253 -99.200 -91.000 PHE 21 1.000 14.342 6.564 3.494 -99.200 -91.000 PHE 26 1.000 13.213 2.429 13.702 -99.200 -91.000 HIS 28 0.900 3.307 3.891 9.547 -99.200 -91.000 TRP 37 1.040 11.288 1.942 -5.671 -99.200 -91.000 TRP6 37 1.020 12.071 4.031 -4.797 -99.200 -91.000 TRP 38 1.040 7.968 -2.628 0.529 -99.200 -91.000 TRP6 38 1.020 9.453 -3.386 2.215 -99.200 -91.000 HIS 43 0.900 11.824 12.318 8.374 -99.200 -91.000 PHE 49 1.000 10.817 2.332 1.979 -99.200 -91.000 TYR 53 0.840 18.669 3.614 -0.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1io6A1 GLY 1 HA2 -0.00 -0.10 0.22 -0.51 4.01 3.61 1io6A1 GLY 1 HA3 -0.00 -0.00 0.09 -0.51 4.01 3.58 1io6A1 SER 2 H 0.01 0.14 0.01 -0.55 8.46 8.08 1io6A1 SER 2 HA 0.03 0.18 0.92 -0.75 4.49 4.87 1io6A1 SER 2 HB2 -0.05 -0.04 0.03 -0.04 3.95 3.86 1io6A1 SER 2 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.82 1io6A1 THR 3 H 0.05 0.17 0.04 -0.55 8.28 7.99 1io6A1 THR 3 HA -0.02 0.01 0.35 -0.75 4.39 3.97 1io6A1 THR 3 HB 0.04 0.07 0.18 -0.04 4.32 4.57 1io6A1 THR 3 HG23 -0.07 0.02 0.01 -0.04 1.22 1.14 1io6A1 TYR 4 H 0.06 0.24 0.46 -0.55 8.29 8.50 1io6A1 TYR 4 HA -0.02 -0.01 0.82 -0.75 4.56 4.60 1io6A1 TYR 4 HB2 -0.03 0.12 -0.10 -0.04 3.06 3.01 1io6A1 TYR 4 HB3 0.02 -0.02 0.03 -0.04 2.98 2.97 1io6A1 TYR 4 HD2 -0.08 -0.11 -0.79 -0.04 7.15 6.12 1io6A1 TYR 4 HE2 -0.45 0.00 -0.12 -0.04 6.85 6.23 1io6A1 VAL 5 H 0.08 0.18 0.09 -0.55 8.24 8.04 1io6A1 VAL 5 HA -0.06 0.08 0.87 -0.75 4.13 4.27 1io6A1 VAL 5 HB 0.05 -0.17 -0.02 -0.04 2.12 1.94 1io6A1 VAL 5 HG13 0.32 -0.02 -0.41 -0.04 0.97 0.81 1io6A1 VAL 5 HG23 -0.15 -0.06 -0.06 -0.04 0.95 0.64 1io6A1 GLN 6 H -0.16 -0.05 0.21 -0.55 8.47 7.92 1io6A1 GLN 6 HA -0.41 0.09 0.38 -0.75 4.36 3.67 1io6A1 GLN 6 HB2 -0.34 0.04 -0.13 -0.04 2.15 1.68 1io6A1 GLN 6 HB3 -0.29 -0.01 -0.15 -0.04 2.02 1.53 1io6A1 GLN 6 HG2 -2.05 -0.02 0.07 -0.04 2.40 0.36 1io6A1 GLN 6 HG3 -1.38 0.15 -0.16 -0.04 2.39 0.95 1io6A1 GLN 6 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.81 1io6A1 GLN 6 HE22 0.09 -0.01 -0.04 -0.04 7.69 7.69 1io6A1 ALA 7 H -0.11 0.50 0.05 -0.55 8.40 8.30 1io6A1 ALA 7 HA 0.04 0.24 0.53 -0.75 4.34 4.39 1io6A1 ALA 7 HB3 0.40 -0.01 -0.08 -0.04 1.41 1.68 1io6A1 LEU 8 H -0.17 0.32 0.44 -0.55 8.37 8.41 1io6A1 LEU 8 HA -0.36 -0.03 0.33 -0.75 4.35 3.54 1io6A1 LEU 8 HB2 -1.04 0.06 -0.03 -0.04 1.64 0.58 1io6A1 LEU 8 HB3 -0.97 -0.07 0.05 -0.04 1.64 0.61 1io6A1 LEU 8 HG -0.23 0.04 -0.01 -0.04 1.64 1.40 1io6A1 LEU 8 HD13 -0.17 0.09 -0.18 -0.04 0.93 0.63 1io6A1 LEU 8 HD23 -0.20 -0.03 -0.03 -0.04 0.89 0.58 1io6A1 PHE 9 H -0.11 0.42 -0.34 -0.55 8.34 7.76 1io6A1 PHE 9 HA -0.00 0.08 0.83 -0.75 4.62 4.78 1io6A1 PHE 9 HB2 -0.49 -0.02 0.02 -0.04 3.15 2.63 1io6A1 PHE 9 HB3 -0.16 0.01 0.03 -0.04 3.06 2.89 1io6A1 PHE 9 HD2 -0.22 -0.02 0.04 -0.04 7.28 7.04 1io6A1 PHE 9 HE2 -0.08 -0.02 -0.02 -0.04 7.38 7.22 1io6A1 PHE 9 HZ -0.06 -0.03 -0.03 -0.04 7.32 7.16 1io6A1 ASP 10 H 0.21 0.13 0.16 -0.55 8.40 8.35 1io6A1 ASP 10 HA 0.20 -0.16 0.34 -0.75 4.63 4.26 1io6A1 ASP 10 HB2 0.07 0.09 0.28 -0.04 2.71 3.11 1io6A1 ASP 10 HB3 0.10 -0.01 0.27 -0.04 2.70 3.03 1io6A1 PHE 11 H -0.16 0.18 -0.02 -0.55 8.34 7.79 1io6A1 PHE 11 HA -0.06 0.18 0.96 -0.75 4.62 4.95 1io6A1 PHE 11 HB2 -0.35 0.06 -0.03 -0.04 3.15 2.79 1io6A1 PHE 11 HB3 -3.05 -0.15 -0.03 -0.04 3.06 -0.21 1io6A1 PHE 11 HD2 -1.32 -0.07 -0.10 -0.04 7.28 5.74 1io6A1 PHE 11 HE2 -0.13 -0.00 -0.07 -0.04 7.38 7.14 1io6A1 PHE 11 HZ 0.43 -0.21 0.12 -0.04 7.32 7.62 1io6A1 ASP 12 H -1.86 0.18 0.20 -0.55 8.40 6.38 1io6A1 ASP 12 HA -0.37 0.18 0.90 -0.75 4.63 4.59 1io6A1 ASP 12 HB2 -0.37 -0.01 -0.10 -0.04 2.71 2.19 1io6A1 ASP 12 HB3 -0.22 0.04 0.06 -0.04 2.70 2.54 1io6A1 PRO 13 HA 0.18 0.03 0.48 -0.51 4.44 4.63 1io6A1 PRO 13 HB2 0.04 0.06 0.01 -0.04 2.28 2.36 1io6A1 PRO 13 HB3 0.13 0.17 -0.01 -0.04 2.02 2.26 1io6A1 PRO 13 HG2 -0.01 0.04 0.12 -0.04 2.03 2.13 1io6A1 PRO 13 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1io6A1 PRO 13 HD2 -0.13 0.10 0.21 -0.04 3.68 3.82 1io6A1 PRO 13 HD3 -0.08 0.14 0.21 -0.04 3.65 3.88 1io6A1 GLN 14 H 0.13 0.06 0.25 -0.55 8.47 8.37 1io6A1 GLN 14 HA -0.03 0.23 0.86 -0.75 4.36 4.66 1io6A1 GLN 14 HB2 0.09 -0.06 0.11 -0.04 2.15 2.24 1io6A1 GLN 14 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1io6A1 GLN 14 HG2 -0.10 0.06 -0.19 -0.04 2.40 2.14 1io6A1 GLN 14 HG3 -0.02 0.10 0.01 -0.04 2.39 2.44 1io6A1 GLN 14 HE21 -0.07 0.02 -0.02 -0.04 6.97 6.87 1io6A1 GLN 14 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 1io6A1 GLU 15 H 0.04 -0.11 0.06 -0.55 8.60 8.05 1io6A1 GLU 15 HA -0.03 0.29 0.85 -0.75 4.29 4.65 1io6A1 GLU 15 HB2 -0.07 -0.05 0.06 -0.04 2.09 1.99 1io6A1 GLU 15 HB3 -0.07 -0.04 0.16 -0.04 1.99 2.01 1io6A1 GLU 15 HG2 -0.08 0.09 -0.36 -0.04 2.34 1.94 1io6A1 GLU 15 HG3 -0.20 -0.01 -0.05 -0.04 2.34 2.03 1io6A1 ASP 16 H -0.02 0.18 0.04 -0.55 8.40 8.05 1io6A1 ASP 16 HA 0.01 0.24 0.94 -0.75 4.63 5.07 1io6A1 ASP 16 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 1io6A1 ASP 16 HB3 -0.00 0.02 0.22 -0.04 2.70 2.89 1io6A1 GLY 17 H 0.05 0.19 0.00 -0.55 8.43 8.13 1io6A1 GLY 17 HA2 0.05 0.07 0.29 -0.51 4.01 3.91 1io6A1 GLY 17 HA3 0.03 0.19 0.86 -0.51 4.01 4.58 1io6A1 GLU 18 H 0.09 -0.09 -0.04 -0.55 8.60 8.01 1io6A1 GLU 18 HA 0.20 -0.19 0.63 -0.75 4.29 4.17 1io6A1 GLU 18 HB2 0.33 -0.10 0.11 -0.04 2.09 2.38 1io6A1 GLU 18 HB3 0.50 0.35 0.19 -0.04 1.99 2.99 1io6A1 GLU 18 HG2 0.03 -0.15 -0.03 -0.04 2.34 2.15 1io6A1 GLU 18 HG3 0.02 -0.08 0.09 -0.04 2.34 2.33 1io6A1 LEU 19 H 0.33 0.16 -0.23 -0.55 8.37 8.09 1io6A1 LEU 19 HA 0.25 0.07 0.01 -0.75 4.35 3.92 1io6A1 LEU 19 HB2 0.27 0.01 -0.45 -0.04 1.64 1.43 1io6A1 LEU 19 HB3 0.46 -0.04 -0.40 -0.04 1.64 1.62 1io6A1 LEU 19 HG 0.36 -0.01 -0.43 -0.04 1.64 1.53 1io6A1 LEU 19 HD13 0.11 0.03 -0.46 -0.04 0.93 0.57 1io6A1 LEU 19 HD23 -0.18 -0.01 -0.63 -0.04 0.89 0.03 1io6A1 GLY 20 H 0.35 0.12 -0.04 -0.55 8.43 8.31 1io6A1 GLY 20 HA2 0.29 0.17 0.71 -0.51 4.01 4.67 1io6A1 GLY 20 HA3 0.22 0.02 0.22 -0.51 4.01 3.97 1io6A1 PHE 21 H -0.35 0.38 0.05 -0.55 8.34 7.87 1io6A1 PHE 21 HA 0.11 0.13 0.58 -0.75 4.62 4.69 1io6A1 PHE 21 HB2 0.09 -0.05 0.09 -0.04 3.15 3.23 1io6A1 PHE 21 HB3 0.18 0.04 -0.18 -0.04 3.06 3.05 1io6A1 PHE 21 HD2 0.14 -0.05 -0.59 -0.04 7.28 6.74 1io6A1 PHE 21 HE2 0.01 0.08 -0.30 -0.04 7.38 7.13 1io6A1 PHE 21 HZ -0.30 -0.01 -0.16 -0.04 7.32 6.81 1io6A1 ARG 22 H 0.26 0.22 0.16 -0.55 8.46 8.55 1io6A1 ARG 22 HA 0.11 0.03 0.94 -0.75 4.34 4.66 1io6A1 ARG 22 HB2 0.06 0.01 0.12 -0.04 1.90 2.04 1io6A1 ARG 22 HB3 0.04 0.03 -0.17 -0.04 1.80 1.66 1io6A1 ARG 22 HG2 0.02 0.01 -0.05 -0.04 1.67 1.60 1io6A1 ARG 22 HG3 0.06 -0.10 -0.02 -0.04 1.67 1.57 1io6A1 ARG 22 HD2 0.07 0.28 -0.27 -0.04 3.22 3.26 1io6A1 ARG 22 HD3 0.08 -0.08 -0.26 -0.04 3.22 2.92 1io6A1 ARG 23 H 0.14 0.03 0.17 -0.55 8.46 8.24 1io6A1 ARG 23 HA 0.13 0.31 0.17 -0.75 4.34 4.20 1io6A1 ARG 23 HB2 0.13 -0.23 0.16 -0.04 1.90 1.91 1io6A1 ARG 23 HB3 0.08 -0.01 0.07 -0.04 1.80 1.90 1io6A1 ARG 23 HG2 0.02 -0.05 -0.16 -0.04 1.67 1.44 1io6A1 ARG 23 HG3 -0.02 0.22 -0.35 -0.04 1.67 1.48 1io6A1 ARG 23 HD2 0.07 0.37 0.16 -0.04 3.22 3.77 1io6A1 ARG 23 HD3 0.14 -0.16 0.09 -0.04 3.22 3.24 1io6A1 GLY 24 H 0.06 0.40 0.18 -0.55 8.43 8.52 1io6A1 GLY 24 HA2 0.11 -0.01 0.27 -0.51 4.01 3.86 1io6A1 GLY 24 HA3 0.11 0.17 0.77 -0.51 4.01 4.55 1io6A1 ASP 25 H 0.16 0.34 0.01 -0.55 8.40 8.36 1io6A1 ASP 25 HA 0.18 0.12 0.60 -0.75 4.63 4.77 1io6A1 ASP 25 HB2 0.28 -0.00 0.16 -0.04 2.71 3.10 1io6A1 ASP 25 HB3 0.13 0.00 -0.09 -0.04 2.70 2.70 1io6A1 PHE 26 H 0.45 0.23 0.22 -0.55 8.34 8.69 1io6A1 PHE 26 HA -0.01 0.10 0.41 -0.75 4.62 4.37 1io6A1 PHE 26 HB2 0.04 -0.00 0.24 -0.04 3.15 3.39 1io6A1 PHE 26 HB3 0.19 -0.04 0.01 -0.04 3.06 3.18 1io6A1 PHE 26 HD2 -0.05 -0.01 0.02 -0.04 7.28 7.20 1io6A1 PHE 26 HE2 -0.04 -0.03 0.02 -0.04 7.38 7.30 1io6A1 PHE 26 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 1io6A1 ILE 27 H -0.21 0.07 -0.02 -0.55 8.25 7.54 1io6A1 ILE 27 HA -0.26 0.26 0.66 -0.75 4.18 4.09 1io6A1 ILE 27 HB -0.74 -0.10 0.01 -0.04 1.89 1.02 1io6A1 ILE 27 HG12 -1.84 -0.07 -0.23 -0.04 1.49 -0.69 1io6A1 ILE 27 HG13 -0.76 0.28 -0.04 -0.04 1.21 0.65 1io6A1 ILE 27 HG23 -0.69 -0.04 -0.40 -0.04 0.93 -0.24 1io6A1 ILE 27 HD13 -1.93 0.01 -0.19 -0.04 0.88 -1.28 1io6A1 HIS 28 H -0.11 0.14 -0.42 -0.55 8.41 7.48 1io6A1 HIS 28 HA -2.03 0.24 0.50 -0.75 4.63 2.59 1io6A1 HIS 28 HB2 -0.41 0.05 0.01 -0.04 3.26 2.87 1io6A1 HIS 28 HB3 -0.28 -0.23 0.17 -0.04 3.20 2.82 1io6A1 HIS 28 HD2 -0.43 0.23 -0.72 -0.04 6.97 6.00 1io6A1 HIS 28 HE1 0.09 -0.03 -0.03 -0.04 7.75 7.74 1io6A1 VAL 29 H -0.21 0.37 0.02 -0.55 8.24 7.87 1io6A1 VAL 29 HA 0.15 -0.11 0.08 -0.75 4.13 3.49 1io6A1 VAL 29 HB -0.13 -0.01 -0.09 -0.04 2.12 1.86 1io6A1 VAL 29 HG13 -0.31 -0.03 -0.22 -0.04 0.97 0.37 1io6A1 VAL 29 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 1io6A1 MET 30 H 0.04 0.03 0.33 -0.55 8.47 8.32 1io6A1 MET 30 HA -0.14 0.12 0.77 -0.75 4.52 4.51 1io6A1 MET 30 HB2 -0.19 -0.08 0.19 -0.04 2.15 2.03 1io6A1 MET 30 HB3 -0.04 0.23 0.09 -0.04 2.03 2.27 1io6A1 MET 30 HG2 -0.10 -0.06 -0.02 -0.04 2.63 2.42 1io6A1 MET 30 HG3 -0.12 -0.01 0.16 -0.04 2.56 2.55 1io6A1 MET 30 HE3 -0.28 -0.01 -0.07 -0.04 2.10 1.69 1io6A1 ASP 31 H 0.04 0.05 -0.12 -0.55 8.40 7.82 1io6A1 ASP 31 HA -0.03 0.13 0.58 -0.75 4.63 4.56 1io6A1 ASP 31 HB2 0.02 0.12 -0.21 -0.04 2.71 2.60 1io6A1 ASP 31 HB3 0.06 -0.19 0.32 -0.04 2.70 2.86 1io6A1 ASN 32 H -0.17 0.28 -0.05 -0.55 8.53 8.05 1io6A1 ASN 32 HA -0.34 0.06 0.60 -0.75 4.76 4.32 1io6A1 ASN 32 HB2 -1.37 0.08 0.14 -0.04 2.88 1.69 1io6A1 ASN 32 HB3 -0.90 -0.02 0.02 -0.04 2.79 1.85 1io6A1 ASN 32 HD21 -0.30 0.03 0.02 -0.04 7.03 6.75 1io6A1 ASN 32 HD22 -0.17 0.01 -0.06 -0.04 7.74 7.48 1io6A1 SER 33 H 0.04 0.15 -0.81 -0.55 8.46 7.29 1io6A1 SER 33 HA 0.03 0.11 0.41 -0.75 4.49 4.28 1io6A1 SER 33 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 1io6A1 SER 33 HB3 0.05 0.01 -0.04 -0.04 3.93 3.92 1io6A1 ASP 34 H 0.28 0.02 -0.44 -0.55 8.40 7.71 1io6A1 ASP 34 HA 0.13 0.21 0.82 -0.75 4.63 5.04 1io6A1 ASP 34 HB2 0.20 0.08 0.17 -0.04 2.71 3.11 1io6A1 ASP 34 HB3 0.18 -0.34 -0.08 -0.04 2.70 2.42 1io6A1 PRO 35 HA 0.17 0.19 0.45 -0.51 4.44 4.74 1io6A1 PRO 35 HB2 0.04 0.03 -0.01 -0.04 2.28 2.30 1io6A1 PRO 35 HB3 0.07 0.07 0.08 -0.04 2.02 2.20 1io6A1 PRO 35 HG2 0.06 0.00 0.06 -0.04 2.03 2.11 1io6A1 PRO 35 HG3 0.06 0.09 0.08 -0.04 2.03 2.21 1io6A1 PRO 35 HD2 0.10 -0.00 0.24 -0.04 3.68 3.97 1io6A1 PRO 35 HD3 0.09 0.30 0.27 -0.04 3.65 4.27 1io6A1 ASN 36 H 0.01 -0.00 -0.09 -0.55 8.53 7.90 1io6A1 ASN 36 HA -0.41 0.23 0.84 -0.75 4.76 4.67 1io6A1 ASN 36 HB2 0.04 0.00 -0.05 -0.04 2.88 2.84 1io6A1 ASN 36 HB3 -0.14 0.04 0.09 -0.04 2.79 2.74 1io6A1 ASN 36 HD21 -0.03 0.06 -0.13 -0.04 7.03 6.89 1io6A1 ASN 36 HD22 0.02 0.02 -0.12 -0.04 7.74 7.62 1io6A1 TRP 37 H -0.03 -0.01 -0.12 -0.55 7.97 7.26 1io6A1 TRP 37 HA -0.56 0.26 0.93 -0.75 4.62 4.50 1io6A1 TRP 37 HB2 -0.12 -0.05 0.06 -0.04 3.23 3.08 1io6A1 TRP 37 HB3 -0.14 -0.01 -0.08 -0.04 3.23 2.96 1io6A1 TRP 37 HD1 -0.11 -0.09 -0.28 -0.04 7.22 6.70 1io6A1 TRP 37 HE1 -0.05 0.02 -0.07 -0.04 10.20 10.05 1io6A1 TRP 37 HE3 -0.15 -0.11 -0.74 -0.04 7.59 6.55 1io6A1 TRP 37 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.45 1io6A1 TRP 37 HZ3 -0.07 0.35 -0.06 -0.04 7.13 7.30 1io6A1 TRP 37 HH2 0.33 0.04 0.04 -0.04 7.19 7.56 1io6A1 TRP 38 H -1.01 0.27 0.12 -0.55 7.97 6.81 1io6A1 TRP 38 HA -0.06 0.17 0.81 -0.75 4.62 4.79 1io6A1 TRP 38 HB2 -0.25 -0.00 -0.01 -0.04 3.23 2.92 1io6A1 TRP 38 HB3 0.06 -0.07 -0.26 -0.04 3.23 2.91 1io6A1 TRP 38 HD1 -0.06 -0.08 -0.14 -0.04 7.22 6.90 1io6A1 TRP 38 HE1 -0.05 0.29 0.02 -0.04 10.20 10.41 1io6A1 TRP 38 HE3 0.32 -0.06 -0.13 -0.04 7.59 7.68 1io6A1 TRP 38 HZ2 -0.04 0.05 -0.03 -0.04 7.44 7.38 1io6A1 TRP 38 HZ3 0.08 0.00 -0.13 -0.04 7.13 7.04 1io6A1 TRP 38 HH2 -0.01 0.05 -0.02 -0.04 7.19 7.17 1io6A1 LYS 39 H 0.22 0.50 0.31 -0.55 8.42 8.90 1io6A1 LYS 39 HA 0.21 0.25 0.69 -0.75 4.32 4.72 1io6A1 LYS 39 HB2 0.11 0.00 0.17 -0.04 1.87 2.11 1io6A1 LYS 39 HB3 0.08 -0.06 0.23 -0.04 1.79 2.00 1io6A1 LYS 39 HG2 0.11 0.12 -0.12 -0.04 1.46 1.53 1io6A1 LYS 39 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.41 1io6A1 LYS 39 HD2 0.02 0.00 -0.09 -0.04 1.69 1.59 1io6A1 LYS 39 HD3 0.03 -0.07 -0.19 -0.04 1.68 1.41 1io6A1 LYS 39 HE2 0.02 -0.07 -0.33 -0.04 2.99 2.57 1io6A1 LYS 39 HE3 0.09 0.28 0.11 -0.04 2.99 3.43 1io6A1 GLY 40 H 0.31 0.47 0.40 -0.55 8.43 9.08 1io6A1 GLY 40 HA2 0.00 0.19 0.88 -0.51 4.01 4.57 1io6A1 GLY 40 HA3 0.12 -0.03 0.09 -0.51 4.01 3.68 1io6A1 ALA 41 H -0.10 0.39 0.03 -0.55 8.40 8.17 1io6A1 ALA 41 HA -0.02 0.31 1.07 -0.75 4.34 4.95 1io6A1 ALA 41 HB3 -0.03 0.04 0.06 -0.04 1.41 1.43 1io6A1 CYS 42 H 0.03 0.08 0.21 -0.55 8.50 8.26 1io6A1 CYS 42 HA 0.01 0.28 0.45 -0.75 4.58 4.57 1io6A1 CYS 42 HB2 0.33 -0.00 -0.17 -0.04 2.97 3.08 1io6A1 CYS 42 HB3 -0.20 0.06 -0.26 -0.04 2.97 2.52 1io6A1 HIS 43 H -0.05 0.03 0.17 -0.55 8.41 8.02 1io6A1 HIS 43 HA 0.08 0.18 0.59 -0.75 4.63 4.73 1io6A1 HIS 43 HB2 0.06 0.03 0.22 -0.04 3.26 3.54 1io6A1 HIS 43 HB3 0.08 0.12 -0.08 -0.04 3.20 3.27 1io6A1 HIS 43 HD2 0.06 0.02 0.10 -0.04 6.97 7.10 1io6A1 HIS 43 HE1 0.16 0.37 0.10 -0.04 7.75 8.33 1io6A1 GLY 44 H -0.01 0.09 0.11 -0.55 8.43 8.08 1io6A1 GLY 44 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 1io6A1 GLY 44 HA3 -0.07 0.27 0.92 -0.51 4.01 4.62 1io6A1 GLN 45 H -0.27 -0.11 -0.06 -0.55 8.47 7.49 1io6A1 GLN 45 HA -0.04 0.25 0.95 -0.75 4.36 4.77 1io6A1 GLN 45 HB2 -0.00 -0.00 -0.06 -0.04 2.15 2.04 1io6A1 GLN 45 HB3 -0.02 0.08 0.07 -0.04 2.02 2.11 1io6A1 GLN 45 HG2 -0.28 -0.03 -0.28 -0.04 2.40 1.77 1io6A1 GLN 45 HG3 -0.59 -0.07 -0.02 -0.04 2.39 1.67 1io6A1 GLN 45 HE21 0.05 0.01 -0.03 -0.04 6.97 6.96 1io6A1 GLN 45 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1io6A1 THR 46 H 0.01 0.23 0.18 -0.55 8.28 8.15 1io6A1 THR 46 HA 0.02 0.24 1.02 -0.75 4.39 4.92 1io6A1 THR 46 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 1io6A1 THR 46 HG23 -0.05 -0.03 -0.36 -0.04 1.22 0.74 1io6A1 GLY 47 H 0.09 0.50 0.28 -0.55 8.43 8.75 1io6A1 GLY 47 HA2 0.09 -0.00 0.31 -0.51 4.01 3.90 1io6A1 GLY 47 HA3 0.13 0.37 0.73 -0.51 4.01 4.73 1io6A1 MET 48 H 0.17 0.29 0.20 -0.55 8.47 8.59 1io6A1 MET 48 HA 0.29 0.20 0.79 -0.75 4.52 5.04 1io6A1 MET 48 HB2 0.04 -0.06 0.04 -0.04 2.15 2.13 1io6A1 MET 48 HB3 0.24 0.04 -0.11 -0.04 2.03 2.16 1io6A1 MET 48 HG2 0.04 0.01 -0.08 -0.04 2.63 2.56 1io6A1 MET 48 HG3 -0.03 0.03 -0.07 -0.04 2.56 2.45 1io6A1 MET 48 HE3 0.19 0.02 -0.28 -0.04 2.10 1.98 1io6A1 PHE 49 H 0.27 0.45 0.09 -0.55 8.34 8.59 1io6A1 PHE 49 HA -0.26 0.21 0.76 -0.75 4.62 4.58 1io6A1 PHE 49 HB2 -0.24 0.07 -0.10 -0.04 3.15 2.84 1io6A1 PHE 49 HB3 0.02 -0.07 -0.34 -0.04 3.06 2.63 1io6A1 PHE 49 HD2 -0.12 0.08 -0.16 -0.04 7.28 7.05 1io6A1 PHE 49 HE2 -0.00 -0.03 -0.26 -0.04 7.38 7.05 1io6A1 PHE 49 HZ 0.36 0.03 -0.20 -0.04 7.32 7.48 1io6A1 PRO 50 HA -1.98 0.42 0.79 -0.51 4.44 3.17 1io6A1 PRO 50 HB2 -0.51 -0.13 0.18 -0.04 2.28 1.78 1io6A1 PRO 50 HB3 -1.43 0.09 0.17 -0.04 2.02 0.81 1io6A1 PRO 50 HG2 -0.56 -0.01 0.18 -0.04 2.03 1.60 1io6A1 PRO 50 HG3 -0.74 0.10 0.13 -0.04 2.03 1.48 1io6A1 PRO 50 HD2 -1.23 0.13 0.16 -0.04 3.68 2.70 1io6A1 PRO 50 HD3 -1.92 0.18 0.19 -0.04 3.65 2.05 1io6A1 ARG 51 H -1.39 0.35 -0.02 -0.55 8.46 6.84 1io6A1 ARG 51 HA -1.17 0.02 0.21 -0.75 4.34 2.66 1io6A1 ARG 51 HB2 -5.25 0.04 -0.01 -0.04 1.90 -3.36 1io6A1 ARG 51 HB3 -3.09 -0.10 -0.13 -0.04 1.80 -1.57 1io6A1 ARG 51 HG2 -0.93 0.16 -0.16 -0.04 1.67 0.71 1io6A1 ARG 51 HG3 -0.84 -0.12 -0.09 -0.04 1.67 0.58 1io6A1 ARG 51 HD2 -0.39 -0.02 -0.45 -0.04 3.22 2.32 1io6A1 ARG 51 HD3 -0.79 -0.00 -0.27 -0.04 3.22 2.12 1io6A1 ASN 52 H -0.55 -0.01 -0.64 -0.55 8.53 6.78 1io6A1 ASN 52 HA -0.17 0.22 0.61 -0.75 4.76 4.67 1io6A1 ASN 52 HB2 -0.21 -0.05 0.10 -0.04 2.88 2.68 1io6A1 ASN 52 HB3 -0.03 0.00 -0.02 -0.04 2.79 2.70 1io6A1 ASN 52 HD21 -0.04 -0.03 0.02 -0.04 7.03 6.93 1io6A1 ASN 52 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1io6A1 TYR 53 H 0.10 0.21 -0.07 -0.55 8.29 7.98 1io6A1 TYR 53 HA 0.19 0.03 0.37 -0.75 4.56 4.39 1io6A1 TYR 53 HB2 0.11 0.11 0.14 -0.04 3.06 3.38 1io6A1 TYR 53 HB3 0.45 -0.03 -0.02 -0.04 2.98 3.34 1io6A1 TYR 53 HD2 0.17 0.04 -0.09 -0.04 7.15 7.23 1io6A1 TYR 53 HE2 0.11 0.13 0.07 -0.04 6.85 7.11 1io6A1 VAL 54 H 0.11 0.18 -1.06 -0.55 8.24 6.92 1io6A1 VAL 54 HA -0.05 0.08 0.91 -0.75 4.13 4.32 1io6A1 VAL 54 HB -0.10 -0.39 -0.10 -0.04 2.12 1.50 1io6A1 VAL 54 HG13 -0.41 -0.02 -0.35 -0.04 0.97 0.15 1io6A1 VAL 54 HG23 0.36 0.05 -0.29 -0.04 0.95 1.02 1io6A1 THR 55 H -0.08 -0.06 0.31 -0.55 8.28 7.90 1io6A1 THR 55 HA 0.04 0.24 0.88 -0.75 4.39 4.80 1io6A1 THR 55 HB -0.07 0.04 0.02 -0.04 4.32 4.28 1io6A1 THR 55 HG23 -0.15 0.02 0.02 -0.04 1.22 1.06 1io6A1 PRO 56 HA 0.05 0.13 0.68 -0.51 4.44 4.79 1io6A1 PRO 56 HB2 0.01 0.13 0.06 -0.04 2.28 2.44 1io6A1 PRO 56 HB3 0.05 -0.01 0.16 -0.04 2.02 2.18 1io6A1 PRO 56 HG2 0.05 0.03 0.14 -0.04 2.03 2.20 1io6A1 PRO 56 HG3 0.13 0.02 0.11 -0.04 2.03 2.26 1io6A1 PRO 56 HD2 0.05 0.10 0.27 -0.04 3.68 4.05 1io6A1 PRO 56 HD3 0.19 0.19 0.22 -0.04 3.65 4.21 1io6A1 VAL 57 H -0.02 0.30 0.24 -0.55 8.24 8.22 1io6A1 VAL 57 HA -0.04 0.16 0.78 -0.75 4.13 4.27 1io6A1 VAL 57 HB 0.01 -0.01 -0.05 -0.04 2.12 2.03 1io6A1 VAL 57 HG13 -0.05 -0.03 0.01 -0.04 0.97 0.86 1io6A1 VAL 57 HG23 -0.27 0.06 -0.24 -0.04 0.95 0.46 1io6A1 ASN 58 H 0.01 0.05 0.06 -0.55 8.53 8.10 1io6A1 ASN 58 HA 0.01 -0.08 0.39 -0.75 4.76 4.33 1io6A1 ASN 58 HB2 0.01 -0.07 -0.32 -0.04 2.88 2.46 1io6A1 ASN 58 HB3 -0.00 0.21 0.30 -0.04 2.79 3.25 1io6A1 ASN 58 HD21 -0.01 0.11 0.04 -0.04 7.03 7.14 1io6A1 ASN 58 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1io6A1 ARG 59 H -0.00 0.06 0.04 -0.55 8.46 8.01 1io6A1 ARG 59 HA -0.00 0.18 0.29 -0.75 4.34 4.04 1io6A1 ARG 59 HB2 -0.00 0.01 0.03 -0.04 1.90 1.90 1io6A1 ARG 59 HB3 -0.00 0.14 -0.46 -0.04 1.80 1.44 1io6A1 ARG 59 HG2 -0.00 -0.06 -0.00 -0.04 1.67 1.57 1io6A1 ARG 59 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 1io6A1 ARG 59 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1io6A1 ARG 59 HD3 -0.00 0.05 -0.08 -0.04 3.22 3.15