============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 9 0.840 23.176 -35.299 64.009 -99.200 -91.000 PHE 23 1.000 29.544 -31.660 52.476 -99.200 -91.000 HIS 42 0.900 13.590 -23.001 62.338 -99.200 -91.000 TYR 46 0.840 17.168 -32.874 57.066 -99.200 -91.000 PHE 48 1.000 18.715 -35.031 51.605 -99.200 -91.000 TYR 51 0.840 31.216 -34.136 46.740 -99.200 -91.000 TYR 78 0.840 28.660 -43.444 49.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi9D1 GLY 18 HA2 -0.03 -0.07 0.23 -0.51 4.01 3.62 3hi9D1 GLY 18 HA3 -0.00 -0.10 0.15 -0.51 4.01 3.55 3hi9D1 ARG 19 H -0.10 0.11 0.11 -0.55 8.46 8.03 3hi9D1 ARG 19 HA -0.03 0.11 0.76 -0.75 4.34 4.43 3hi9D1 ARG 19 HB2 -0.57 -0.00 0.17 -0.04 1.90 1.46 3hi9D1 ARG 19 HB3 -0.22 -0.02 0.05 -0.04 1.80 1.57 3hi9D1 ARG 19 HG2 -0.14 0.07 0.04 -0.04 1.67 1.60 3hi9D1 ARG 19 HG3 -0.23 0.02 0.03 -0.04 1.67 1.45 3hi9D1 ARG 19 HD2 -0.47 -0.02 0.06 -0.04 3.22 2.75 3hi9D1 ARG 19 HD3 -0.23 -0.05 0.08 -0.04 3.22 2.99 3hi9D1 THR 20 H 0.08 0.13 0.21 -0.55 8.28 8.14 3hi9D1 THR 20 HA 0.18 0.16 0.84 -0.75 4.39 4.82 3hi9D1 THR 20 HB 0.15 0.17 0.01 -0.04 4.32 4.61 3hi9D1 THR 20 HG23 0.08 0.03 -0.47 -0.04 1.22 0.82 3hi9D1 ASN 21 H 0.15 0.00 0.13 -0.55 8.53 8.27 3hi9D1 ASN 21 HA 0.12 0.20 0.79 -0.75 4.76 5.11 3hi9D1 ASN 21 HB2 0.11 -0.08 0.12 -0.04 2.88 2.99 3hi9D1 ASN 21 HB3 0.12 0.08 -0.06 -0.04 2.79 2.89 3hi9D1 ASN 21 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 3hi9D1 ASN 21 HD22 0.04 0.04 -0.06 -0.04 7.74 7.71 3hi9D1 LEU 22 H 0.08 0.82 0.45 -0.55 8.37 9.17 3hi9D1 LEU 22 HA 0.07 0.14 1.06 -0.75 4.35 4.86 3hi9D1 LEU 22 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.54 3hi9D1 LEU 22 HB3 -0.02 0.08 -0.02 -0.04 1.64 1.64 3hi9D1 LEU 22 HG 0.20 0.01 -0.29 -0.04 1.64 1.52 3hi9D1 LEU 22 HD13 0.28 -0.00 -0.12 -0.04 0.93 1.05 3hi9D1 LEU 22 HD23 -0.12 0.00 -0.34 -0.04 0.89 0.39 3hi9D1 ILE 23 H -0.03 0.65 0.24 -0.55 8.25 8.56 3hi9D1 ILE 23 HA -0.39 0.23 1.07 -0.75 4.18 4.34 3hi9D1 ILE 23 HB -0.17 -0.03 0.05 -0.04 1.89 1.70 3hi9D1 ILE 23 HG12 -0.27 -0.04 -0.32 -0.04 1.49 0.82 3hi9D1 ILE 23 HG13 -0.69 0.14 0.11 -0.04 1.21 0.73 3hi9D1 ILE 23 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.75 3hi9D1 ILE 23 HD13 -0.21 -0.01 -0.06 -0.04 0.88 0.55 3hi9D1 VAL 24 H -0.31 0.68 0.30 -0.55 8.24 8.36 3hi9D1 VAL 24 HA -0.05 0.36 1.12 -0.75 4.13 4.81 3hi9D1 VAL 24 HB -0.11 -0.14 0.05 -0.04 2.12 1.88 3hi9D1 VAL 24 HG13 0.16 0.03 -0.17 -0.04 0.97 0.94 3hi9D1 VAL 24 HG23 -0.35 0.00 -0.25 -0.04 0.95 0.31 3hi9D1 ASN 25 H -0.11 0.63 0.34 -0.55 8.53 8.84 3hi9D1 ASN 25 HA -0.23 0.12 1.01 -0.75 4.76 4.90 3hi9D1 ASN 25 HB2 -0.41 0.01 0.14 -0.04 2.88 2.58 3hi9D1 ASN 25 HB3 -1.28 0.02 0.10 -0.04 2.79 1.60 3hi9D1 ASN 25 HD21 -0.20 -0.00 -0.11 -0.04 7.03 6.68 3hi9D1 ASN 25 HD22 -0.18 0.03 -0.08 -0.04 7.74 7.47 3hi9D1 TYR 26 H -0.32 0.25 0.29 -0.55 8.29 7.96 3hi9D1 TYR 26 HA 0.02 0.07 0.38 -0.75 4.56 4.28 3hi9D1 TYR 26 HB2 0.01 0.14 0.05 -0.04 3.06 3.22 3hi9D1 TYR 26 HB3 0.01 -0.05 0.09 -0.04 2.98 2.99 3hi9D1 TYR 26 HD2 -0.00 0.08 -0.03 -0.04 7.15 7.15 3hi9D1 TYR 26 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 3hi9D1 LEU 27 H 0.05 0.38 -0.09 -0.55 8.37 8.17 3hi9D1 LEU 27 HA 0.07 0.14 0.51 -0.75 4.35 4.32 3hi9D1 LEU 27 HB2 0.02 -0.16 -0.22 -0.04 1.64 1.24 3hi9D1 LEU 27 HB3 0.04 0.05 -0.09 -0.04 1.64 1.59 3hi9D1 LEU 27 HG 0.02 0.03 -0.36 -0.04 1.64 1.29 3hi9D1 LEU 27 HD13 -0.03 -0.04 -0.27 -0.04 0.93 0.55 3hi9D1 LEU 27 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 3hi9D1 PRO 28 HA 0.05 0.11 0.53 -0.51 4.44 4.62 3hi9D1 PRO 28 HB2 0.03 -0.15 -0.03 -0.04 2.28 2.09 3hi9D1 PRO 28 HB3 0.03 0.06 0.07 -0.04 2.02 2.15 3hi9D1 PRO 28 HG2 0.03 -0.06 0.01 -0.04 2.03 1.98 3hi9D1 PRO 28 HG3 0.03 0.05 -0.06 -0.04 2.03 2.02 3hi9D1 PRO 28 HD2 0.05 0.05 0.15 -0.04 3.68 3.89 3hi9D1 PRO 28 HD3 0.05 0.29 0.16 -0.04 3.65 4.12 3hi9D1 GLN 29 H 0.04 0.14 0.16 -0.55 8.47 8.27 3hi9D1 GLN 29 HA 0.04 0.10 0.35 -0.75 4.36 4.10 3hi9D1 GLN 29 HB2 0.06 0.00 0.16 -0.04 2.15 2.33 3hi9D1 GLN 29 HB3 0.05 0.00 0.01 -0.04 2.02 2.05 3hi9D1 GLN 29 HG2 0.12 0.00 0.03 -0.04 2.40 2.51 3hi9D1 GLN 29 HG3 0.12 -0.05 0.09 -0.04 2.39 2.50 3hi9D1 GLN 29 HE21 0.06 0.04 -0.19 -0.04 6.97 6.84 3hi9D1 GLN 29 HE22 0.06 -0.09 -0.03 -0.04 7.69 7.58 3hi9D1 ASN 30 H 0.03 0.01 -0.28 -0.55 8.53 7.74 3hi9D1 ASN 30 HA 0.03 0.18 0.55 -0.75 4.76 4.76 3hi9D1 ASN 30 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 3hi9D1 ASN 30 HB3 0.02 0.01 0.02 -0.04 2.79 2.80 3hi9D1 ASN 30 HD21 0.02 -0.00 -0.11 -0.04 7.03 6.89 3hi9D1 ASN 30 HD22 0.02 0.00 -0.25 -0.04 7.74 7.47 3hi9D1 MET 31 H 0.02 0.33 -0.40 -0.55 8.47 7.88 3hi9D1 MET 31 HA 0.02 -0.01 0.51 -0.75 4.52 4.28 3hi9D1 MET 31 HB2 0.03 -0.03 0.02 -0.04 2.15 2.13 3hi9D1 MET 31 HB3 0.02 0.08 -0.01 -0.04 2.03 2.08 3hi9D1 MET 31 HG2 0.02 0.12 -0.24 -0.04 2.63 2.49 3hi9D1 MET 31 HG3 0.03 -0.09 -0.05 -0.04 2.56 2.40 3hi9D1 MET 31 HE3 0.04 0.03 -0.18 -0.04 2.10 1.96 3hi9D1 THR 32 H 0.01 0.05 0.18 -0.55 8.28 7.98 3hi9D1 THR 32 HA -0.00 0.26 0.65 -0.75 4.39 4.55 3hi9D1 THR 32 HB 0.00 -0.06 0.18 -0.04 4.32 4.40 3hi9D1 THR 32 HG23 0.01 0.08 0.05 -0.04 1.22 1.31 3hi9D1 GLN 33 H -0.01 0.23 0.15 -0.55 8.47 8.30 3hi9D1 GLN 33 HA -0.02 0.10 0.43 -0.75 4.36 4.12 3hi9D1 GLN 33 HB2 -0.03 0.05 0.16 -0.04 2.15 2.30 3hi9D1 GLN 33 HB3 -0.02 0.01 0.14 -0.04 2.02 2.12 3hi9D1 GLN 33 HG2 -0.02 0.05 -0.12 -0.04 2.40 2.26 3hi9D1 GLN 33 HG3 -0.03 -0.06 -0.04 -0.04 2.39 2.22 3hi9D1 GLN 33 HE21 -0.02 0.02 0.09 -0.04 6.97 7.01 3hi9D1 GLN 33 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.67 3hi9D1 ASP 34 H -0.00 0.10 -0.08 -0.55 8.40 7.87 3hi9D1 ASP 34 HA 0.00 0.14 0.49 -0.75 4.63 4.51 3hi9D1 ASP 34 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 3hi9D1 ASP 34 HB3 0.00 0.01 -0.00 -0.04 2.70 2.67 3hi9D1 GLU 35 H 0.01 0.02 -0.28 -0.55 8.60 7.80 3hi9D1 GLU 35 HA 0.02 0.10 0.53 -0.75 4.29 4.19 3hi9D1 GLU 35 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 3hi9D1 GLU 35 HB3 0.02 0.07 -0.00 -0.04 1.99 2.04 3hi9D1 GLU 35 HG2 0.01 0.07 0.02 -0.04 2.34 2.41 3hi9D1 GLU 35 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 3hi9D1 LEU 36 H 0.03 0.49 -0.25 -0.55 8.37 8.09 3hi9D1 LEU 36 HA 0.13 0.05 0.41 -0.75 4.35 4.18 3hi9D1 LEU 36 HB2 0.02 0.02 -0.06 -0.04 1.64 1.59 3hi9D1 LEU 36 HB3 -0.00 0.07 0.09 -0.04 1.64 1.76 3hi9D1 LEU 36 HG -0.07 0.01 -0.40 -0.04 1.64 1.14 3hi9D1 LEU 36 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.77 3hi9D1 LEU 36 HD23 -0.09 -0.02 -0.28 -0.04 0.89 0.45 3hi9D1 ARG 37 H 0.02 0.64 -0.10 -0.55 8.46 8.47 3hi9D1 ARG 37 HA 0.02 -0.00 0.36 -0.75 4.34 3.95 3hi9D1 ARG 37 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 3hi9D1 ARG 37 HB3 0.01 0.06 0.15 -0.04 1.80 1.98 3hi9D1 ARG 37 HG2 0.01 0.02 -0.31 -0.04 1.67 1.35 3hi9D1 ARG 37 HG3 -0.02 -0.03 -0.06 -0.04 1.67 1.52 3hi9D1 ARG 37 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3hi9D1 ARG 37 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 3hi9D1 SER 38 H 0.04 0.57 -0.22 -0.55 8.46 8.30 3hi9D1 SER 38 HA 0.03 0.00 0.32 -0.75 4.49 4.09 3hi9D1 SER 38 HB2 0.03 0.05 0.18 -0.04 3.95 4.17 3hi9D1 SER 38 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.86 3hi9D1 LEU 39 H 0.07 0.57 -0.12 -0.55 8.37 8.33 3hi9D1 LEU 39 HA -0.03 0.01 0.31 -0.75 4.35 3.89 3hi9D1 LEU 39 HB2 0.01 -0.01 0.09 -0.04 1.64 1.70 3hi9D1 LEU 39 HB3 0.11 0.09 0.12 -0.04 1.64 1.91 3hi9D1 LEU 39 HG -0.45 0.01 -0.23 -0.04 1.64 0.93 3hi9D1 LEU 39 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.77 3hi9D1 LEU 39 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 3hi9D1 PHE 40 H 0.31 0.45 -0.22 -0.55 8.34 8.32 3hi9D1 PHE 40 HA 0.10 0.07 0.41 -0.75 4.62 4.44 3hi9D1 PHE 40 HB2 -0.07 0.10 0.05 -0.04 3.15 3.19 3hi9D1 PHE 40 HB3 -0.11 -0.06 -0.05 -0.04 3.06 2.80 3hi9D1 PHE 40 HD2 0.13 0.13 -0.04 -0.04 7.28 7.46 3hi9D1 PHE 40 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.20 3hi9D1 PHE 40 HZ 0.00 0.01 -0.18 -0.04 7.32 7.11 3hi9D1 SER 41 H 0.10 0.54 -0.23 -0.55 8.46 8.33 3hi9D1 SER 41 HA 0.10 0.13 0.42 -0.75 4.49 4.39 3hi9D1 SER 41 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 3hi9D1 SER 41 HB3 0.04 -0.10 0.07 -0.04 3.93 3.89 3hi9D1 SER 42 H 0.04 0.41 -0.49 -0.55 8.46 7.87 3hi9D1 SER 42 HA 0.03 0.01 0.45 -0.75 4.49 4.22 3hi9D1 SER 42 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.90 3hi9D1 SER 42 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 3hi9D1 ILE 43 H 0.12 0.41 -0.39 -0.55 8.25 7.84 3hi9D1 ILE 43 HA 0.02 0.11 0.61 -0.75 4.18 4.16 3hi9D1 ILE 43 HB 0.18 0.08 0.02 -0.04 1.89 2.13 3hi9D1 ILE 43 HG12 0.01 0.08 0.00 -0.04 1.49 1.55 3hi9D1 ILE 43 HG13 0.00 -0.08 -0.01 -0.04 1.21 1.09 3hi9D1 ILE 43 HG23 -0.09 -0.04 -0.09 -0.04 0.93 0.67 3hi9D1 ILE 43 HD13 -0.06 0.00 -0.15 -0.04 0.88 0.64 3hi9D1 GLY 44 H 0.21 0.41 -0.02 -0.55 8.43 8.49 3hi9D1 GLY 44 HA2 0.09 0.05 0.33 -0.51 4.01 3.97 3hi9D1 GLY 44 HA3 0.13 -0.04 0.33 -0.51 4.01 3.92 3hi9D1 GLU 45 H 0.12 0.07 0.13 -0.55 8.60 8.38 3hi9D1 GLU 45 HA 0.07 0.11 0.41 -0.75 4.29 4.13 3hi9D1 GLU 45 HB2 0.09 -0.14 0.15 -0.04 2.09 2.15 3hi9D1 GLU 45 HB3 0.05 0.08 -0.05 -0.04 1.99 2.04 3hi9D1 GLU 45 HG2 0.04 0.08 0.04 -0.04 2.34 2.45 3hi9D1 GLU 45 HG3 0.06 -0.03 0.10 -0.04 2.34 2.43 3hi9D1 VAL 46 H 0.01 0.22 0.19 -0.55 8.24 8.11 3hi9D1 VAL 46 HA -0.25 0.09 0.79 -0.75 4.13 4.00 3hi9D1 VAL 46 HB -0.07 -0.01 0.09 -0.04 2.12 2.09 3hi9D1 VAL 46 HG13 -0.17 -0.00 -0.28 -0.04 0.97 0.47 3hi9D1 VAL 46 HG23 -0.35 0.06 -0.28 -0.04 0.95 0.34 3hi9D1 GLU 47 H -0.05 0.30 0.23 -0.55 8.60 8.54 3hi9D1 GLU 47 HA -0.01 0.04 0.59 -0.75 4.29 4.15 3hi9D1 GLU 47 HB2 -0.02 0.06 -0.02 -0.04 2.09 2.07 3hi9D1 GLU 47 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 3hi9D1 GLU 47 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 3hi9D1 GLU 47 HG3 0.03 -0.05 -0.30 -0.04 2.34 1.97 3hi9D1 SER 48 H -0.08 0.37 0.19 -0.55 8.46 8.40 3hi9D1 SER 48 HA -0.05 0.18 0.68 -0.75 4.49 4.54 3hi9D1 SER 48 HB2 -0.04 -0.01 -0.02 -0.04 3.95 3.84 3hi9D1 SER 48 HB3 -0.03 0.10 -0.19 -0.04 3.93 3.77 3hi9D1 ALA 49 H -0.05 0.31 0.13 -0.55 8.40 8.24 3hi9D1 ALA 49 HA -0.11 0.35 0.86 -0.75 4.34 4.68 3hi9D1 ALA 49 HB3 -0.09 0.00 -0.06 -0.04 1.41 1.23 3hi9D1 LYS 50 H -0.03 0.69 0.30 -0.55 8.42 8.82 3hi9D1 LYS 50 HA -0.03 0.13 0.96 -0.75 4.32 4.63 3hi9D1 LYS 50 HB2 -0.02 0.01 -0.09 -0.04 1.87 1.73 3hi9D1 LYS 50 HB3 0.05 -0.03 0.13 -0.04 1.79 1.90 3hi9D1 LYS 50 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 3hi9D1 LYS 50 HG3 -0.02 0.07 -0.27 -0.04 1.46 1.19 3hi9D1 LYS 50 HD2 -0.03 -0.02 0.13 -0.04 1.69 1.72 3hi9D1 LYS 50 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.60 3hi9D1 LYS 50 HE2 -0.04 0.09 0.04 -0.04 2.99 3.04 3hi9D1 LYS 50 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.93 3hi9D1 LEU 51 H -0.05 0.15 0.16 -0.55 8.37 8.09 3hi9D1 LEU 51 HA -0.12 0.17 0.84 -0.75 4.35 4.49 3hi9D1 LEU 51 HB2 -0.05 -0.03 -0.04 -0.04 1.64 1.48 3hi9D1 LEU 51 HB3 -0.05 -0.06 0.10 -0.04 1.64 1.58 3hi9D1 LEU 51 HG -0.10 0.04 -0.37 -0.04 1.64 1.17 3hi9D1 LEU 51 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.75 3hi9D1 LEU 51 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.67 3hi9D1 ILE 52 H -0.31 0.80 0.38 -0.55 8.25 8.57 3hi9D1 ILE 52 HA -0.16 0.10 0.72 -0.75 4.18 4.08 3hi9D1 ILE 52 HB -1.07 -0.02 0.12 -0.04 1.89 0.88 3hi9D1 ILE 52 HG12 -0.41 0.05 -0.08 -0.04 1.49 1.00 3hi9D1 ILE 52 HG13 -0.47 0.00 -0.10 -0.04 1.21 0.60 3hi9D1 ILE 52 HG23 -0.18 0.00 -0.11 -0.04 0.93 0.60 3hi9D1 ILE 52 HD13 0.02 0.00 -0.20 -0.04 0.88 0.66 3hi9D1 ARG 53 H -0.10 0.19 0.18 -0.55 8.46 8.18 3hi9D1 ARG 53 HA -0.12 0.07 0.80 -0.75 4.34 4.34 3hi9D1 ARG 53 HB2 -0.05 -0.00 -0.05 -0.04 1.90 1.75 3hi9D1 ARG 53 HB3 -0.04 0.09 -0.17 -0.04 1.80 1.64 3hi9D1 ARG 53 HG2 -0.06 -0.05 -0.31 -0.04 1.67 1.20 3hi9D1 ARG 53 HG3 -0.05 0.02 -0.19 -0.04 1.67 1.41 3hi9D1 ARG 53 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 3hi9D1 ARG 53 HD3 -0.01 0.15 -0.25 -0.04 3.22 3.07 3hi9D1 ASP 54 H -0.12 0.69 0.11 -0.55 8.40 8.53 3hi9D1 ASP 54 HA -0.03 0.08 0.66 -0.75 4.63 4.59 3hi9D1 ASP 54 HB2 -0.19 0.16 0.02 -0.04 2.71 2.67 3hi9D1 ASP 54 HB3 0.07 -0.19 0.04 -0.04 2.70 2.57 3hi9D1 LYS 55 H 0.01 0.16 0.13 -0.55 8.42 8.17 3hi9D1 LYS 55 HA 0.00 0.11 0.29 -0.75 4.32 3.97 3hi9D1 LYS 55 HB2 0.01 -0.01 0.17 -0.04 1.87 2.00 3hi9D1 LYS 55 HB3 0.01 0.00 0.02 -0.04 1.79 1.79 3hi9D1 LYS 55 HG2 -0.00 0.02 0.05 -0.04 1.46 1.48 3hi9D1 LYS 55 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 3hi9D1 LYS 55 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 3hi9D1 LYS 55 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 3hi9D1 LYS 55 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3hi9D1 LYS 55 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 3hi9D1 VAL 56 H 0.04 -0.03 -0.15 -0.55 8.24 7.54 3hi9D1 VAL 56 HA 0.02 0.24 0.70 -0.75 4.13 4.34 3hi9D1 VAL 56 HB 0.03 -0.11 0.16 -0.04 2.12 2.16 3hi9D1 VAL 56 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 3hi9D1 VAL 56 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3hi9D1 ALA 57 H 0.07 0.06 0.05 -0.55 8.40 8.03 3hi9D1 ALA 57 HA 0.03 0.13 0.35 -0.75 4.34 4.09 3hi9D1 ALA 57 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3hi9D1 GLY 58 H 0.08 0.05 -1.05 -0.55 8.43 6.96 3hi9D1 GLY 58 HA2 0.04 0.21 0.21 -0.51 4.01 3.97 3hi9D1 GLY 58 HA3 0.05 0.03 0.18 -0.51 4.01 3.75 3hi9D1 HIS 59 H 0.32 -0.04 -0.38 -0.55 8.41 7.77 3hi9D1 HIS 59 HA 0.00 0.22 0.99 -0.75 4.63 5.08 3hi9D1 HIS 59 HB2 0.01 -0.01 0.14 -0.04 3.26 3.36 3hi9D1 HIS 59 HB3 0.01 0.12 0.01 -0.04 3.20 3.30 3hi9D1 HIS 59 HD2 0.02 0.01 -0.02 -0.04 6.97 6.94 3hi9D1 HIS 59 HE1 0.02 -0.08 -0.04 -0.04 7.75 7.61 3hi9D1 SER 60 H 0.02 0.21 0.19 -0.55 8.46 8.33 3hi9D1 SER 60 HA -0.11 0.05 0.43 -0.75 4.49 4.11 3hi9D1 SER 60 HB2 -0.03 0.08 0.13 -0.04 3.95 4.09 3hi9D1 SER 60 HB3 -0.00 0.13 0.24 -0.04 3.93 4.25 3hi9D1 LEU 61 H -0.14 0.77 0.42 -0.55 8.37 8.87 3hi9D1 LEU 61 HA -0.09 0.17 0.83 -0.75 4.35 4.50 3hi9D1 LEU 61 HB2 -0.06 0.08 -0.02 -0.04 1.64 1.61 3hi9D1 LEU 61 HB3 0.16 -0.02 0.11 -0.04 1.64 1.85 3hi9D1 LEU 61 HG -0.16 -0.02 -0.29 -0.04 1.64 1.12 3hi9D1 LEU 61 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 3hi9D1 LEU 61 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 3hi9D1 GLY 62 H -0.04 0.04 -0.12 -0.55 8.43 7.76 3hi9D1 GLY 62 HA2 0.03 0.09 0.15 -0.51 4.01 3.77 3hi9D1 GLY 62 HA3 0.07 0.11 0.20 -0.51 4.01 3.87 3hi9D1 TYR 63 H -0.10 0.18 0.02 -0.55 8.29 7.83 3hi9D1 TYR 63 HA -0.15 0.17 0.51 -0.75 4.56 4.34 3hi9D1 TYR 63 HB2 -0.27 0.14 0.30 -0.04 3.06 3.19 3hi9D1 TYR 63 HB3 -0.19 0.03 0.04 -0.04 2.98 2.81 3hi9D1 TYR 63 HD2 -0.25 0.12 -0.18 -0.04 7.15 6.80 3hi9D1 TYR 63 HE2 0.08 0.00 -0.07 -0.04 6.85 6.82 3hi9D1 GLY 64 H -0.19 0.61 0.41 -0.55 8.43 8.71 3hi9D1 GLY 64 HA2 -0.23 0.12 0.95 -0.51 4.01 4.35 3hi9D1 GLY 64 HA3 -0.18 -0.00 0.28 -0.51 4.01 3.60 3hi9D1 PHE 65 H 0.03 0.56 0.38 -0.55 8.34 8.76 3hi9D1 PHE 65 HA -0.09 0.32 1.10 -0.75 4.62 5.18 3hi9D1 PHE 65 HB2 -0.08 -0.08 0.14 -0.04 3.15 3.09 3hi9D1 PHE 65 HB3 -0.06 0.03 0.03 -0.04 3.06 3.02 3hi9D1 PHE 65 HD2 -0.05 0.02 -0.06 -0.04 7.28 7.14 3hi9D1 PHE 65 HE2 0.06 0.01 -0.07 -0.04 7.38 7.33 3hi9D1 PHE 65 HZ 0.14 0.01 -0.06 -0.04 7.32 7.37 3hi9D1 VAL 66 H -0.09 0.64 0.29 -0.55 8.24 8.52 3hi9D1 VAL 66 HA -0.18 0.29 1.01 -0.75 4.13 4.50 3hi9D1 VAL 66 HB -0.53 -0.03 0.01 -0.04 2.12 1.53 3hi9D1 VAL 66 HG13 -0.47 0.01 -0.17 -0.04 0.97 0.30 3hi9D1 VAL 66 HG23 -0.73 -0.02 -0.24 -0.04 0.95 -0.09 3hi9D1 ASN 67 H -0.13 0.68 0.30 -0.55 8.53 8.83 3hi9D1 ASN 67 HA 0.05 0.24 1.00 -0.75 4.76 5.29 3hi9D1 ASN 67 HB2 -0.03 -0.12 0.14 -0.04 2.88 2.83 3hi9D1 ASN 67 HB3 0.02 0.09 -0.05 -0.04 2.79 2.81 3hi9D1 ASN 67 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.89 3hi9D1 ASN 67 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 3hi9D1 TYR 68 H 0.24 0.63 0.23 -0.55 8.29 8.84 3hi9D1 TYR 68 HA 0.04 0.12 0.95 -0.75 4.56 4.92 3hi9D1 TYR 68 HB2 0.06 0.05 0.08 -0.04 3.06 3.21 3hi9D1 TYR 68 HB3 0.05 -0.14 0.05 -0.04 2.98 2.90 3hi9D1 TYR 68 HD2 0.07 0.07 -0.19 -0.04 7.15 7.05 3hi9D1 TYR 68 HE2 0.16 0.05 -0.16 -0.04 6.85 6.86 3hi9D1 VAL 69 H 0.16 0.58 0.21 -0.55 8.24 8.64 3hi9D1 VAL 69 HA 0.07 0.10 0.56 -0.75 4.13 4.10 3hi9D1 VAL 69 HB 0.09 -0.04 0.12 -0.04 2.12 2.25 3hi9D1 VAL 69 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.90 3hi9D1 VAL 69 HG23 0.04 0.01 -0.12 -0.04 0.95 0.85 3hi9D1 THR 70 H 0.15 0.13 -0.02 -0.55 8.28 7.98 3hi9D1 THR 70 HA 0.05 0.33 1.02 -0.75 4.39 5.04 3hi9D1 THR 70 HB 0.03 0.01 0.08 -0.04 4.32 4.40 3hi9D1 THR 70 HG23 0.05 0.04 -0.11 -0.04 1.22 1.15 3hi9D1 ALA 71 H 0.04 0.24 0.09 -0.55 8.40 8.22 3hi9D1 ALA 71 HA 0.07 0.24 0.25 -0.75 4.34 4.15 3hi9D1 ALA 71 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 3hi9D1 LYS 72 H 0.01 0.09 -0.10 -0.55 8.42 7.86 3hi9D1 LYS 72 HA -0.00 0.10 0.44 -0.75 4.32 4.11 3hi9D1 LYS 72 HB2 -0.00 0.01 0.09 -0.04 1.87 1.94 3hi9D1 LYS 72 HB3 -0.01 -0.00 0.00 -0.04 1.79 1.73 3hi9D1 LYS 72 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 3hi9D1 LYS 72 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.36 3hi9D1 LYS 72 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 3hi9D1 LYS 72 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 3hi9D1 LYS 72 HE2 -0.01 0.03 0.00 -0.04 2.99 2.98 3hi9D1 LYS 72 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 3hi9D1 ASP 73 H -0.06 0.09 -0.34 -0.55 8.40 7.54 3hi9D1 ASP 73 HA -0.18 0.14 0.49 -0.75 4.63 4.32 3hi9D1 ASP 73 HB2 -0.15 0.05 0.06 -0.04 2.71 2.63 3hi9D1 ASP 73 HB3 -0.43 0.06 -0.14 -0.04 2.70 2.15 3hi9D1 ALA 74 H -0.16 0.33 -0.15 -0.55 8.40 7.88 3hi9D1 ALA 74 HA -0.36 0.04 0.42 -0.75 4.34 3.68 3hi9D1 ALA 74 HB3 0.17 0.06 0.05 -0.04 1.41 1.65 3hi9D1 GLU 75 H 0.01 0.55 -0.09 -0.55 8.60 8.53 3hi9D1 GLU 75 HA 0.04 0.00 0.46 -0.75 4.29 4.04 3hi9D1 GLU 75 HB2 0.12 -0.01 0.13 -0.04 2.09 2.28 3hi9D1 GLU 75 HB3 0.02 0.11 0.20 -0.04 1.99 2.28 3hi9D1 GLU 75 HG2 0.01 0.04 -0.22 -0.04 2.34 2.12 3hi9D1 GLU 75 HG3 0.06 -0.04 0.04 -0.04 2.34 2.35 3hi9D1 ARG 76 H -0.09 0.45 -0.25 -0.55 8.46 8.02 3hi9D1 ARG 76 HA -0.05 0.01 0.37 -0.75 4.34 3.92 3hi9D1 ARG 76 HB2 -0.07 0.07 0.15 -0.04 1.90 2.01 3hi9D1 ARG 76 HB3 -0.12 0.10 0.11 -0.04 1.80 1.85 3hi9D1 ARG 76 HG2 -0.05 0.01 -0.06 -0.04 1.67 1.53 3hi9D1 ARG 76 HG3 -0.04 -0.04 0.06 -0.04 1.67 1.60 3hi9D1 ARG 76 HD2 -0.04 0.09 0.02 -0.04 3.22 3.24 3hi9D1 ARG 76 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3hi9D1 ALA 77 H -0.19 0.52 -0.23 -0.55 8.40 7.95 3hi9D1 ALA 77 HA -0.05 0.04 0.41 -0.75 4.34 3.98 3hi9D1 ALA 77 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 3hi9D1 ILE 78 H -0.06 0.51 -0.20 -0.55 8.25 7.95 3hi9D1 ILE 78 HA -0.02 -0.03 0.41 -0.75 4.18 3.78 3hi9D1 ILE 78 HB -0.12 0.14 0.18 -0.04 1.89 2.04 3hi9D1 ILE 78 HG12 -0.19 0.03 -0.25 -0.04 1.49 1.03 3hi9D1 ILE 78 HG13 -0.19 0.05 -0.08 -0.04 1.21 0.96 3hi9D1 ILE 78 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.77 3hi9D1 ILE 78 HD13 -0.84 -0.04 -0.08 -0.04 0.88 -0.12 3hi9D1 ASN 79 H -0.04 0.47 -0.11 -0.55 8.53 8.30 3hi9D1 ASN 79 HA -0.02 0.01 0.25 -0.75 4.76 4.25 3hi9D1 ASN 79 HB2 -0.03 0.06 0.12 -0.04 2.88 2.99 3hi9D1 ASN 79 HB3 -0.02 -0.04 0.07 -0.04 2.79 2.76 3hi9D1 ASN 79 HD21 0.01 -0.10 -0.02 -0.04 7.03 6.88 3hi9D1 ASN 79 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 3hi9D1 THR 80 H -0.04 0.38 -0.32 -0.55 8.28 7.74 3hi9D1 THR 80 HA -0.04 0.07 0.62 -0.75 4.39 4.29 3hi9D1 THR 80 HB -0.07 0.01 0.07 -0.04 4.32 4.30 3hi9D1 THR 80 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.02 3hi9D1 LEU 81 H -0.06 0.68 0.08 -0.55 8.37 8.53 3hi9D1 LEU 81 HA -0.08 0.18 0.75 -0.75 4.35 4.45 3hi9D1 LEU 81 HB2 -0.18 0.04 -0.01 -0.04 1.64 1.45 3hi9D1 LEU 81 HB3 -0.21 -0.10 -0.01 -0.04 1.64 1.28 3hi9D1 LEU 81 HG -0.19 -0.01 -0.14 -0.04 1.64 1.26 3hi9D1 LEU 81 HD13 -0.81 -0.01 -0.13 -0.04 0.93 -0.06 3hi9D1 LEU 81 HD23 -0.18 0.01 -0.12 -0.04 0.89 0.56 3hi9D1 ASN 82 H -0.02 0.51 0.12 -0.55 8.53 8.60 3hi9D1 ASN 82 HA 0.03 -0.12 0.54 -0.75 4.76 4.46 3hi9D1 ASN 82 HB2 -0.00 0.01 0.29 -0.04 2.88 3.14 3hi9D1 ASN 82 HB3 -0.01 0.12 0.16 -0.04 2.79 3.02 3hi9D1 ASN 82 HD21 0.01 -0.06 -0.00 -0.04 7.03 6.93 3hi9D1 ASN 82 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.70 3hi9D1 GLY 83 H 0.03 0.65 0.30 -0.55 8.43 8.86 3hi9D1 GLY 83 HA2 0.02 -0.03 0.29 -0.51 4.01 3.77 3hi9D1 GLY 83 HA3 0.00 0.09 0.51 -0.51 4.01 4.10 3hi9D1 LEU 84 H -0.00 0.52 -0.28 -0.55 8.37 8.07 3hi9D1 LEU 84 HA -0.01 0.02 0.43 -0.75 4.35 4.03 3hi9D1 LEU 84 HB2 -0.04 0.10 0.09 -0.04 1.64 1.75 3hi9D1 LEU 84 HB3 -0.02 0.02 0.13 -0.04 1.64 1.72 3hi9D1 LEU 84 HG -0.01 -0.01 -0.44 -0.04 1.64 1.14 3hi9D1 LEU 84 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 3hi9D1 LEU 84 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 3hi9D1 ARG 85 H -0.00 0.11 0.21 -0.55 8.46 8.23 3hi9D1 ARG 85 HA 0.01 0.21 0.85 -0.75 4.34 4.66 3hi9D1 ARG 85 HB2 -0.00 0.03 0.06 -0.04 1.90 1.95 3hi9D1 ARG 85 HB3 -0.00 -0.07 0.15 -0.04 1.80 1.84 3hi9D1 ARG 85 HG2 0.00 -0.01 -0.28 -0.04 1.67 1.34 3hi9D1 ARG 85 HG3 -0.00 0.09 -0.30 -0.04 1.67 1.43 3hi9D1 ARG 85 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3hi9D1 ARG 85 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.07 3hi9D1 LEU 86 H 0.02 0.79 0.27 -0.55 8.37 8.91 3hi9D1 LEU 86 HA 0.01 0.09 0.90 -0.75 4.35 4.60 3hi9D1 LEU 86 HB2 0.04 0.07 0.17 -0.04 1.64 1.87 3hi9D1 LEU 86 HB3 0.03 -0.11 0.03 -0.04 1.64 1.55 3hi9D1 LEU 86 HG 0.02 0.09 -0.29 -0.04 1.64 1.41 3hi9D1 LEU 86 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 3hi9D1 LEU 86 HD23 0.00 0.03 -0.06 -0.04 0.89 0.83 3hi9D1 GLN 87 H 0.01 0.16 0.08 -0.55 8.47 8.17 3hi9D1 GLN 87 HA 0.01 0.04 0.35 -0.75 4.36 4.01 3hi9D1 GLN 87 HB2 0.02 0.06 0.11 -0.04 2.15 2.30 3hi9D1 GLN 87 HB3 0.01 0.01 0.21 -0.04 2.02 2.21 3hi9D1 GLN 87 HG2 0.01 0.05 0.06 -0.04 2.40 2.48 3hi9D1 GLN 87 HG3 0.01 -0.01 0.01 -0.04 2.39 2.35 3hi9D1 GLN 87 HE21 0.02 -0.07 0.00 -0.04 6.97 6.88 3hi9D1 GLN 87 HE22 0.02 0.05 0.04 -0.04 7.69 7.75 3hi9D1 SER 88 H 0.02 0.07 0.26 -0.55 8.46 8.26 3hi9D1 SER 88 HA 0.00 0.20 0.56 -0.75 4.49 4.50 3hi9D1 SER 88 HB2 -0.00 0.02 0.14 -0.04 3.95 4.06 3hi9D1 SER 88 HB3 0.01 -0.05 0.05 -0.04 3.93 3.89 3hi9D1 LYS 89 H 0.02 0.46 -0.04 -0.55 8.42 8.30 3hi9D1 LYS 89 HA -0.03 0.17 1.00 -0.75 4.32 4.72 3hi9D1 LYS 89 HB2 0.06 0.12 0.01 -0.04 1.87 2.03 3hi9D1 LYS 89 HB3 0.03 0.08 0.01 -0.04 1.79 1.87 3hi9D1 LYS 89 HG2 0.02 -0.16 -0.28 -0.04 1.46 0.99 3hi9D1 LYS 89 HG3 0.07 0.00 -0.11 -0.04 1.46 1.38 3hi9D1 LYS 89 HD2 -0.13 -0.00 0.01 -0.04 1.69 1.53 3hi9D1 LYS 89 HD3 -0.08 0.09 0.05 -0.04 1.68 1.70 3hi9D1 LYS 89 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.82 3hi9D1 LYS 89 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 3hi9D1 THR 90 H -0.04 0.13 0.11 -0.55 8.28 7.93 3hi9D1 THR 90 HA 0.01 0.18 0.60 -0.75 4.39 4.43 3hi9D1 THR 90 HB -0.03 -0.06 0.14 -0.04 4.32 4.32 3hi9D1 THR 90 HG23 0.01 0.08 -0.11 -0.04 1.22 1.15 3hi9D1 ILE 91 H 0.05 0.63 0.13 -0.55 8.25 8.51 3hi9D1 ILE 91 HA 0.19 0.19 0.41 -0.75 4.18 4.22 3hi9D1 ILE 91 HB 0.10 0.01 -0.00 -0.04 1.89 1.96 3hi9D1 ILE 91 HG12 0.04 0.19 0.15 -0.04 1.49 1.83 3hi9D1 ILE 91 HG13 0.06 -0.11 -0.17 -0.04 1.21 0.95 3hi9D1 ILE 91 HG23 0.08 0.05 -0.10 -0.04 0.93 0.92 3hi9D1 ILE 91 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 3hi9D1 LYS 92 H 0.13 0.48 0.29 -0.55 8.42 8.76 3hi9D1 LYS 92 HA 0.07 0.13 1.01 -0.75 4.32 4.78 3hi9D1 LYS 92 HB2 0.06 -0.09 0.14 -0.04 1.87 1.94 3hi9D1 LYS 92 HB3 0.05 0.00 -0.03 -0.04 1.79 1.78 3hi9D1 LYS 92 HG2 0.31 0.10 -0.14 -0.04 1.46 1.70 3hi9D1 LYS 92 HG3 0.22 -0.04 -0.02 -0.04 1.46 1.58 3hi9D1 LYS 92 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 3hi9D1 LYS 92 HD3 0.07 0.11 0.07 -0.04 1.68 1.89 3hi9D1 LYS 92 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.92 3hi9D1 LYS 92 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 3hi9D1 VAL 93 H 0.03 0.24 0.18 -0.55 8.24 8.14 3hi9D1 VAL 93 HA 0.02 0.29 1.11 -0.75 4.13 4.80 3hi9D1 VAL 93 HB 0.05 0.01 0.06 -0.04 2.12 2.20 3hi9D1 VAL 93 HG13 0.15 -0.01 -0.23 -0.04 0.97 0.84 3hi9D1 VAL 93 HG23 0.20 -0.01 -0.36 -0.04 0.95 0.74 3hi9D1 SER 94 H -0.05 0.60 0.32 -0.55 8.46 8.79 3hi9D1 SER 94 HA -0.17 0.11 0.62 -0.75 4.49 4.30 3hi9D1 SER 94 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 3hi9D1 SER 94 HB3 -0.02 0.08 -0.02 -0.04 3.93 3.92 3hi9D1 TYR 95 H -0.08 0.11 0.15 -0.55 8.29 7.92 3hi9D1 TYR 95 HA 0.05 0.22 0.65 -0.75 4.56 4.72 3hi9D1 TYR 95 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 3hi9D1 TYR 95 HB3 0.03 -0.07 0.01 -0.04 2.98 2.91 3hi9D1 TYR 95 HD2 0.03 0.05 -0.00 -0.04 7.15 7.19 3hi9D1 TYR 95 HE2 0.02 0.08 -0.08 -0.04 6.85 6.82 3hi9D1 ALA 96 H 0.21 0.62 0.19 -0.55 8.40 8.88 3hi9D1 ALA 96 HA 0.13 0.20 0.75 -0.75 4.34 4.67 3hi9D1 ALA 96 HB3 0.21 -0.02 -0.19 -0.04 1.41 1.38 3hi9D1 ARG 97 H 0.14 0.06 -0.26 -0.55 8.46 7.85 3hi9D1 ARG 97 HA 0.05 0.26 0.73 -0.75 4.34 4.63 3hi9D1 ARG 97 HB2 0.01 -0.08 0.13 -0.04 1.90 1.92 3hi9D1 ARG 97 HB3 0.02 0.09 0.02 -0.04 1.80 1.89 3hi9D1 ARG 97 HG2 0.08 -0.16 -0.36 -0.04 1.67 1.19 3hi9D1 ARG 97 HG3 0.04 -0.04 -0.02 -0.04 1.67 1.60 3hi9D1 ARG 97 HD2 0.04 0.24 -0.03 -0.04 3.22 3.43 3hi9D1 ARG 97 HD3 0.03 -0.05 -0.11 -0.04 3.22 3.05 3hi9D1 PRO 98 HA 0.04 -0.06 0.41 -0.51 4.44 4.31 3hi9D1 PRO 98 HB2 0.02 0.03 0.09 -0.04 2.28 2.38 3hi9D1 PRO 98 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 3hi9D1 PRO 98 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 3hi9D1 PRO 98 HG3 0.05 0.05 -0.00 -0.04 2.03 2.08 3hi9D1 PRO 98 HD2 0.04 0.13 0.03 -0.04 3.68 3.83 3hi9D1 PRO 98 HD3 0.07 0.14 -0.33 -0.04 3.65 3.49 3hi9D1 SER 99 H -0.03 0.01 0.15 -0.55 8.46 8.04 3hi9D1 SER 99 HA -0.03 0.09 0.39 -0.75 4.49 4.19 3hi9D1 SER 99 HB2 -0.03 0.11 -0.19 -0.04 3.95 3.80 3hi9D1 SER 99 HB3 -0.07 0.22 -0.11 -0.04 3.93 3.93