============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 24.694 47.554 46.880 -99.200 -91.000 PHE 16 1.000 19.695 38.962 57.271 -99.200 -91.000 HIS 41 0.900 26.492 51.538 58.646 -99.200 -91.000 TYR 60 0.840 6.716 52.019 56.556 -99.200 -91.000 HIS 64 0.900 0.074 43.148 65.823 -99.200 -91.000 HIS 65 0.900 -2.337 39.660 59.733 -99.200 -91.000 HIS 66 0.900 1.236 38.377 57.116 -99.200 -91.000 HIS 67 0.900 4.342 44.042 63.194 -99.200 -91.000 HIS 68 0.900 10.568 36.485 64.917 -99.200 -91.000 HIS 69 0.900 3.334 39.397 66.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipfA1 ASN 22 HA 0.00 -0.02 0.13 -0.75 4.76 4.12 3ipfA1 ARG 23 H -0.01 0.20 0.07 -0.55 8.46 8.17 3ipfA1 ARG 23 HA -0.08 0.09 0.43 -0.75 4.34 4.01 3ipfA1 ARG 23 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.85 3ipfA1 ARG 23 HB3 -0.03 -0.02 0.12 -0.04 1.80 1.83 3ipfA1 ARG 23 HG2 -0.43 -0.03 -0.21 -0.04 1.67 0.95 3ipfA1 ARG 23 HG3 -0.27 -0.02 0.03 -0.04 1.67 1.37 3ipfA1 ARG 23 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.04 3ipfA1 ARG 23 HD3 -0.18 0.00 -0.07 -0.04 3.22 2.93 3ipfA1 GLN 24 H -0.14 0.74 0.46 -0.55 8.47 8.99 3ipfA1 GLN 24 HA 0.01 0.18 0.97 -0.75 4.36 4.76 3ipfA1 GLN 24 HB2 -0.05 -0.01 0.13 -0.04 2.15 2.17 3ipfA1 GLN 24 HB3 -0.00 -0.00 -0.01 -0.04 2.02 1.97 3ipfA1 GLN 24 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.32 3ipfA1 GLN 24 HG3 -0.01 0.16 -0.20 -0.04 2.39 2.29 3ipfA1 GLN 24 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3ipfA1 GLN 24 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 3ipfA1 PHE 25 H 0.19 0.22 0.21 -0.55 8.34 8.40 3ipfA1 PHE 25 HA -0.00 0.28 1.09 -0.75 4.62 5.24 3ipfA1 PHE 25 HB2 -0.01 -0.03 0.15 -0.04 3.15 3.22 3ipfA1 PHE 25 HB3 -0.01 -0.00 0.01 -0.04 3.06 3.02 3ipfA1 PHE 25 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 3ipfA1 PHE 25 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.26 3ipfA1 PHE 25 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 3ipfA1 LEU 26 H 0.06 0.78 0.32 -0.55 8.37 8.99 3ipfA1 LEU 26 HA 0.05 0.17 0.94 -0.75 4.35 4.75 3ipfA1 LEU 26 HB2 0.01 0.03 -0.14 -0.04 1.64 1.49 3ipfA1 LEU 26 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 3ipfA1 LEU 26 HG 0.00 0.05 -0.04 -0.04 1.64 1.61 3ipfA1 LEU 26 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3ipfA1 LEU 26 HD23 -0.01 -0.01 -0.49 -0.04 0.89 0.33 3ipfA1 SER 27 H 0.02 0.26 0.20 -0.55 8.46 8.39 3ipfA1 SER 27 HA 0.02 0.30 1.12 -0.75 4.49 5.18 3ipfA1 SER 27 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 3ipfA1 SER 27 HB3 0.02 -0.06 -0.04 -0.04 3.93 3.82 3ipfA1 LEU 28 H -0.00 0.53 0.35 -0.55 8.37 8.71 3ipfA1 LEU 28 HA -0.02 0.12 0.84 -0.75 4.35 4.53 3ipfA1 LEU 28 HB2 -0.04 -0.07 -0.24 -0.04 1.64 1.25 3ipfA1 LEU 28 HB3 -0.05 -0.00 -0.08 -0.04 1.64 1.47 3ipfA1 LEU 28 HG -0.08 -0.00 -0.05 -0.04 1.64 1.46 3ipfA1 LEU 28 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.61 3ipfA1 LEU 28 HD23 -0.06 0.08 0.11 -0.04 0.89 0.97 3ipfA1 THR 29 H -0.02 0.13 0.18 -0.55 8.28 8.02 3ipfA1 THR 29 HA -0.00 0.30 0.98 -0.75 4.39 4.92 3ipfA1 THR 29 HB -0.00 0.03 0.15 -0.04 4.32 4.46 3ipfA1 THR 29 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 3ipfA1 GLY 30 H -0.00 0.23 0.23 -0.55 8.43 8.34 3ipfA1 GLY 30 HA2 0.00 0.03 0.36 -0.51 4.01 3.90 3ipfA1 GLY 30 HA3 -0.00 0.01 0.55 -0.51 4.01 4.05 3ipfA1 VAL 31 H -0.01 0.68 -0.06 -0.55 8.24 8.30 3ipfA1 VAL 31 HA -0.02 0.16 0.87 -0.75 4.13 4.38 3ipfA1 VAL 31 HB -0.01 0.03 -0.20 -0.04 2.12 1.90 3ipfA1 VAL 31 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.63 3ipfA1 VAL 31 HG23 -0.04 0.00 -0.26 -0.04 0.95 0.60 3ipfA1 SER 32 H -0.00 0.55 0.30 -0.55 8.46 8.76 3ipfA1 SER 32 HA -0.00 0.18 0.84 -0.75 4.49 4.76 3ipfA1 SER 32 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 3ipfA1 SER 32 HB3 0.01 0.01 -0.08 -0.04 3.93 3.83 3ipfA1 LYS 33 H -0.01 0.29 0.15 -0.55 8.42 8.30 3ipfA1 LYS 33 HA -0.01 0.08 0.49 -0.75 4.32 4.13 3ipfA1 LYS 33 HB2 -0.00 0.13 -0.40 -0.04 1.87 1.56 3ipfA1 LYS 33 HB3 -0.01 -0.10 -0.10 -0.04 1.79 1.55 3ipfA1 LYS 33 HG2 -0.01 0.12 -0.24 -0.04 1.46 1.29 3ipfA1 LYS 33 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 3ipfA1 LYS 33 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3ipfA1 LYS 33 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 3ipfA1 LYS 33 HE2 -0.00 -0.11 -0.17 -0.04 2.99 2.67 3ipfA1 LYS 33 HE3 0.00 0.13 -0.10 -0.04 2.99 2.98 3ipfA1 VAL 34 H -0.02 0.23 0.10 -0.55 8.24 8.00 3ipfA1 VAL 34 HA -0.02 0.13 0.90 -0.75 4.13 4.38 3ipfA1 VAL 34 HB -0.02 0.01 0.13 -0.04 2.12 2.19 3ipfA1 VAL 34 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 3ipfA1 VAL 34 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 3ipfA1 GLN 35 H -0.03 0.53 0.28 -0.55 8.47 8.71 3ipfA1 GLN 35 HA -0.03 0.09 0.52 -0.75 4.36 4.18 3ipfA1 GLN 35 HB2 -0.06 -0.06 -0.06 -0.04 2.15 1.92 3ipfA1 GLN 35 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 3ipfA1 GLN 35 HG2 0.01 0.09 0.04 -0.04 2.40 2.49 3ipfA1 GLN 35 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 3ipfA1 GLN 35 HE21 -0.30 -0.03 -0.08 -0.04 6.97 6.52 3ipfA1 GLN 35 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 3ipfA1 SER 36 H -0.03 0.35 0.22 -0.55 8.46 8.45 3ipfA1 SER 36 HA -0.10 0.12 0.40 -0.75 4.49 4.15 3ipfA1 SER 36 HB2 -0.26 0.02 0.08 -0.04 3.95 3.75 3ipfA1 SER 36 HB3 -0.42 0.19 -0.04 -0.04 3.93 3.63 3ipfA1 PHE 37 H 0.01 0.28 0.18 -0.55 8.34 8.26 3ipfA1 PHE 37 HA -0.05 0.22 1.02 -0.75 4.62 5.06 3ipfA1 PHE 37 HB2 -0.05 -0.00 -0.06 -0.04 3.15 3.00 3ipfA1 PHE 37 HB3 -0.05 -0.01 0.03 -0.04 3.06 2.98 3ipfA1 PHE 37 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.07 3ipfA1 PHE 37 HE2 -0.03 -0.02 -0.32 -0.04 7.38 6.98 3ipfA1 PHE 37 HZ -0.02 0.25 -0.06 -0.04 7.32 7.44 3ipfA1 ASP 38 H -0.90 0.61 0.31 -0.55 8.40 7.88 3ipfA1 ASP 38 HA -0.60 0.16 0.65 -0.75 4.63 4.09 3ipfA1 ASP 38 HB2 -0.22 0.10 -0.06 -0.04 2.71 2.49 3ipfA1 ASP 38 HB3 -0.26 -0.04 0.08 -0.04 2.70 2.44 3ipfA1 PRO 39 HA -0.15 0.31 0.45 -0.51 4.44 4.55 3ipfA1 PRO 39 HB2 -0.08 -0.00 0.10 -0.04 2.28 2.27 3ipfA1 PRO 39 HB3 -0.01 0.01 0.21 -0.04 2.02 2.19 3ipfA1 PRO 39 HG2 -0.03 0.04 0.12 -0.04 2.03 2.12 3ipfA1 PRO 39 HG3 0.03 0.12 0.10 -0.04 2.03 2.24 3ipfA1 PRO 39 HD2 -0.17 0.10 0.23 -0.04 3.68 3.80 3ipfA1 PRO 39 HD3 -0.27 0.15 0.20 -0.04 3.65 3.69 3ipfA1 LYS 40 H -0.20 0.01 -0.54 -0.55 8.42 7.14 3ipfA1 LYS 40 HA -0.07 0.29 0.85 -0.75 4.32 4.63 3ipfA1 LYS 40 HB2 -0.09 -0.04 0.04 -0.04 1.87 1.75 3ipfA1 LYS 40 HB3 -0.06 0.03 0.19 -0.04 1.79 1.91 3ipfA1 LYS 40 HG2 -0.05 0.15 0.17 -0.04 1.46 1.69 3ipfA1 LYS 40 HG3 -0.07 -0.15 -0.12 -0.04 1.46 1.08 3ipfA1 LYS 40 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 3ipfA1 LYS 40 HD3 -0.04 0.03 0.05 -0.04 1.68 1.68 3ipfA1 LYS 40 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 3ipfA1 LYS 40 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.89 3ipfA1 GLU 41 H -0.21 0.34 -0.08 -0.55 8.60 8.10 3ipfA1 GLU 41 HA -0.06 0.34 0.78 -0.75 4.29 4.59 3ipfA1 GLU 41 HB2 -0.06 0.09 -0.19 -0.04 2.09 1.88 3ipfA1 GLU 41 HB3 -0.09 -0.09 -0.08 -0.04 1.99 1.69 3ipfA1 GLU 41 HG2 -0.04 -0.02 -0.42 -0.04 2.34 1.81 3ipfA1 GLU 41 HG3 -0.04 0.01 -0.10 -0.04 2.34 2.17 3ipfA1 ILE 42 H -0.02 0.71 0.33 -0.55 8.25 8.72 3ipfA1 ILE 42 HA 0.03 0.24 1.09 -0.75 4.18 4.79 3ipfA1 ILE 42 HB 0.05 -0.05 0.09 -0.04 1.89 1.94 3ipfA1 ILE 42 HG12 0.39 0.01 -0.13 -0.04 1.49 1.72 3ipfA1 ILE 42 HG13 0.08 -0.01 -0.32 -0.04 1.21 0.92 3ipfA1 ILE 42 HG23 0.11 -0.00 -0.11 -0.04 0.93 0.89 3ipfA1 ILE 42 HD13 0.19 -0.02 -0.21 -0.04 0.88 0.80 3ipfA1 LEU 43 H -0.00 0.61 0.30 -0.55 8.37 8.74 3ipfA1 LEU 43 HA -0.03 0.33 1.08 -0.75 4.35 4.98 3ipfA1 LEU 43 HB2 -0.04 -0.11 0.15 -0.04 1.64 1.60 3ipfA1 LEU 43 HB3 -0.07 -0.00 -0.01 -0.04 1.64 1.51 3ipfA1 LEU 43 HG -0.02 -0.03 -0.25 -0.04 1.64 1.30 3ipfA1 LEU 43 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 3ipfA1 LEU 43 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 3ipfA1 LEU 44 H -0.03 0.70 0.35 -0.55 8.37 8.84 3ipfA1 LEU 44 HA -0.03 0.15 1.16 -0.75 4.35 4.88 3ipfA1 LEU 44 HB2 -0.05 -0.03 0.07 -0.04 1.64 1.59 3ipfA1 LEU 44 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.60 3ipfA1 LEU 44 HG -0.01 -0.02 -0.33 -0.04 1.64 1.25 3ipfA1 LEU 44 HD13 -0.03 0.00 -0.14 -0.04 0.93 0.72 3ipfA1 LEU 44 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 3ipfA1 GLU 45 H -0.03 0.80 0.38 -0.55 8.60 9.20 3ipfA1 GLU 45 HA -0.01 0.14 0.80 -0.75 4.29 4.46 3ipfA1 GLU 45 HB2 -0.01 -0.10 0.15 -0.04 2.09 2.10 3ipfA1 GLU 45 HB3 0.01 0.09 0.02 -0.04 1.99 2.06 3ipfA1 GLU 45 HG2 -0.07 -0.02 -0.12 -0.04 2.34 2.09 3ipfA1 GLU 45 HG3 -0.04 -0.02 -0.10 -0.04 2.34 2.14 3ipfA1 THR 46 H 0.08 0.73 0.37 -0.55 8.28 8.91 3ipfA1 THR 46 HA 0.02 0.18 0.86 -0.75 4.39 4.69 3ipfA1 THR 46 HB -0.06 -0.01 -0.16 -0.04 4.32 4.05 3ipfA1 THR 46 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.95 3ipfA1 ILE 47 H 0.07 0.23 0.20 -0.55 8.25 8.20 3ipfA1 ILE 47 HA 0.06 0.08 0.33 -0.75 4.18 3.89 3ipfA1 ILE 47 HB 0.13 -0.06 0.12 -0.04 1.89 2.05 3ipfA1 ILE 47 HG12 0.05 0.05 0.26 -0.04 1.49 1.81 3ipfA1 ILE 47 HG13 0.05 0.01 0.10 -0.04 1.21 1.33 3ipfA1 ILE 47 HG23 0.05 0.01 -0.04 -0.04 0.93 0.91 3ipfA1 ILE 47 HD13 0.03 -0.00 0.08 -0.04 0.88 0.94 3ipfA1 GLN 48 H 0.31 0.07 -0.09 -0.55 8.47 8.21 3ipfA1 GLN 48 HA 0.03 0.21 0.77 -0.75 4.36 4.62 3ipfA1 GLN 48 HB2 -0.33 -0.02 -0.05 -0.04 2.15 1.71 3ipfA1 GLN 48 HB3 -0.11 0.02 0.14 -0.04 2.02 2.03 3ipfA1 GLN 48 HG2 0.13 -0.12 -0.06 -0.04 2.40 2.31 3ipfA1 GLN 48 HG3 0.03 0.03 -0.02 -0.04 2.39 2.38 3ipfA1 GLN 48 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 3ipfA1 GLN 48 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 3ipfA1 GLY 49 H 0.15 0.39 -0.26 -0.55 8.43 8.17 3ipfA1 GLY 49 HA2 0.10 0.06 0.27 -0.51 4.01 3.93 3ipfA1 GLY 49 HA3 0.07 0.18 0.89 -0.51 4.01 4.64 3ipfA1 VAL 50 H 0.08 0.19 0.16 -0.55 8.24 8.12 3ipfA1 VAL 50 HA 0.03 0.34 1.07 -0.75 4.13 4.81 3ipfA1 VAL 50 HB -0.27 -0.02 0.04 -0.04 2.12 1.83 3ipfA1 VAL 50 HG13 -0.13 -0.01 -0.29 -0.04 0.97 0.50 3ipfA1 VAL 50 HG23 -0.55 -0.00 -0.14 -0.04 0.95 0.22 3ipfA1 LEU 51 H 0.03 0.74 0.41 -0.55 8.37 9.00 3ipfA1 LEU 51 HA 0.20 0.23 0.95 -0.75 4.35 4.98 3ipfA1 LEU 51 HB2 -0.35 -0.02 0.00 -0.04 1.64 1.23 3ipfA1 LEU 51 HB3 -0.11 -0.00 0.15 -0.04 1.64 1.64 3ipfA1 LEU 51 HG -0.04 -0.03 -0.44 -0.04 1.64 1.09 3ipfA1 LEU 51 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.76 3ipfA1 LEU 51 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.56 3ipfA1 SER 52 H 0.06 0.68 0.34 -0.55 8.46 8.99 3ipfA1 SER 52 HA -0.01 0.27 1.06 -0.75 4.49 5.06 3ipfA1 SER 52 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.89 3ipfA1 SER 52 HB3 0.01 -0.04 0.17 -0.04 3.93 4.03 3ipfA1 ILE 53 H -0.01 0.70 0.33 -0.55 8.25 8.72 3ipfA1 ILE 53 HA -0.01 0.29 1.05 -0.75 4.18 4.76 3ipfA1 ILE 53 HB 0.01 -0.08 0.15 -0.04 1.89 1.92 3ipfA1 ILE 53 HG12 -0.01 0.04 -0.12 -0.04 1.49 1.35 3ipfA1 ILE 53 HG13 -0.01 -0.05 -0.37 -0.04 1.21 0.74 3ipfA1 ILE 53 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.71 3ipfA1 ILE 53 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 3ipfA1 LYS 54 H -0.02 0.63 0.30 -0.55 8.42 8.78 3ipfA1 LYS 54 HA -0.04 0.30 1.04 -0.75 4.32 4.87 3ipfA1 LYS 54 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.78 3ipfA1 LYS 54 HB3 -0.03 0.06 0.08 -0.04 1.79 1.86 3ipfA1 LYS 54 HG2 -0.04 0.09 0.04 -0.04 1.46 1.51 3ipfA1 LYS 54 HG3 -0.03 -0.11 -0.34 -0.04 1.46 0.94 3ipfA1 LYS 54 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.46 3ipfA1 LYS 54 HD3 -0.04 -0.03 -0.10 -0.04 1.68 1.46 3ipfA1 LYS 54 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 3ipfA1 LYS 54 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.91 3ipfA1 GLY 55 H -0.04 0.64 0.28 -0.55 8.43 8.76 3ipfA1 GLY 55 HA2 -0.03 -0.05 0.42 -0.51 4.01 3.85 3ipfA1 GLY 55 HA3 -0.03 0.34 0.75 -0.51 4.01 4.56 3ipfA1 GLU 56 H -0.03 0.65 0.37 -0.55 8.60 9.04 3ipfA1 GLU 56 HA -0.04 0.17 0.74 -0.75 4.29 4.40 3ipfA1 GLU 56 HB2 -0.03 -0.06 0.15 -0.04 2.09 2.11 3ipfA1 GLU 56 HB3 -0.03 0.07 -0.13 -0.04 1.99 1.87 3ipfA1 GLU 56 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.28 3ipfA1 GLU 56 HG3 -0.02 0.00 -0.15 -0.04 2.34 2.14 3ipfA1 LYS 57 H -0.02 0.10 0.18 -0.55 8.42 8.12 3ipfA1 LYS 57 HA 0.00 0.02 0.40 -0.75 4.32 3.98 3ipfA1 LYS 57 HB2 -0.02 0.06 0.02 -0.04 1.87 1.89 3ipfA1 LYS 57 HB3 -0.01 0.02 0.21 -0.04 1.79 1.97 3ipfA1 LYS 57 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 3ipfA1 LYS 57 HG3 -0.02 -0.06 -0.09 -0.04 1.46 1.26 3ipfA1 LYS 57 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3ipfA1 LYS 57 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 3ipfA1 LYS 57 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 3ipfA1 LYS 57 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3ipfA1 LEU 58 H -0.00 0.53 -0.02 -0.55 8.37 8.33 3ipfA1 LEU 58 HA 0.02 0.25 0.73 -0.75 4.35 4.59 3ipfA1 LEU 58 HB2 0.03 -0.03 -0.16 -0.04 1.64 1.45 3ipfA1 LEU 58 HB3 0.12 -0.06 -0.16 -0.04 1.64 1.50 3ipfA1 LEU 58 HG -0.02 0.02 -0.34 -0.04 1.64 1.25 3ipfA1 LEU 58 HD13 -0.02 -0.06 -0.54 -0.04 0.93 0.28 3ipfA1 LEU 58 HD23 -0.02 -0.02 -0.40 -0.04 0.89 0.42 3ipfA1 GLY 59 H 0.05 0.49 0.36 -0.55 8.43 8.78 3ipfA1 GLY 59 HA2 0.10 0.07 0.63 -0.51 4.01 4.30 3ipfA1 GLY 59 HA3 0.01 0.06 0.24 -0.51 4.01 3.82 3ipfA1 ILE 60 H -0.55 0.18 0.10 -0.55 8.25 7.44 3ipfA1 ILE 60 HA -0.09 0.17 0.94 -0.75 4.18 4.45 3ipfA1 ILE 60 HB -0.36 0.00 0.11 -0.04 1.89 1.59 3ipfA1 ILE 60 HG12 -0.10 0.03 -0.06 -0.04 1.49 1.32 3ipfA1 ILE 60 HG13 -0.65 -0.05 -0.06 -0.04 1.21 0.40 3ipfA1 ILE 60 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.65 3ipfA1 ILE 60 HD13 -0.15 0.00 -0.06 -0.04 0.88 0.64 3ipfA1 LYS 61 H -0.00 0.65 0.33 -0.55 8.42 8.85 3ipfA1 LYS 61 HA -0.01 0.16 0.74 -0.75 4.32 4.46 3ipfA1 LYS 61 HB2 0.09 -0.00 -0.07 -0.04 1.87 1.85 3ipfA1 LYS 61 HB3 0.08 -0.02 -0.01 -0.04 1.79 1.80 3ipfA1 LYS 61 HG2 0.02 0.01 -0.26 -0.04 1.46 1.19 3ipfA1 LYS 61 HG3 0.14 0.00 -0.16 -0.04 1.46 1.40 3ipfA1 LYS 61 HD2 0.02 0.04 -0.12 -0.04 1.69 1.59 3ipfA1 LYS 61 HD3 0.04 0.01 -0.14 -0.04 1.68 1.55 3ipfA1 LYS 61 HE2 0.16 -0.00 -0.07 -0.04 2.99 3.04 3ipfA1 LYS 61 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 3ipfA1 HIS 62 H 0.05 0.30 0.21 -0.55 8.41 8.42 3ipfA1 HIS 62 HA -0.03 0.14 0.63 -0.75 4.63 4.62 3ipfA1 HIS 62 HB2 -0.01 0.11 -0.33 -0.04 3.26 2.99 3ipfA1 HIS 62 HB3 -0.01 -0.09 -0.06 -0.04 3.20 3.00 3ipfA1 HIS 62 HD2 -0.02 -0.02 -0.36 -0.04 6.97 6.52 3ipfA1 HIS 62 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 3ipfA1 LEU 63 H -0.47 0.26 0.07 -0.55 8.37 7.68 3ipfA1 LEU 63 HA -0.07 0.32 0.82 -0.75 4.35 4.67 3ipfA1 LEU 63 HB2 -0.09 0.02 -0.12 -0.04 1.64 1.41 3ipfA1 LEU 63 HB3 -0.13 -0.01 0.08 -0.04 1.64 1.54 3ipfA1 LEU 63 HG -0.07 -0.07 -0.30 -0.04 1.64 1.16 3ipfA1 LEU 63 HD13 -0.03 0.04 -0.12 -0.04 0.93 0.77 3ipfA1 LEU 63 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 3ipfA1 ASP 64 H -0.03 0.77 0.15 -0.55 8.40 8.75 3ipfA1 ASP 64 HA -0.09 0.18 0.96 -0.75 4.63 4.94 3ipfA1 ASP 64 HB2 0.01 0.09 -0.05 -0.04 2.71 2.71 3ipfA1 ASP 64 HB3 0.09 -0.02 0.20 -0.04 2.70 2.93 3ipfA1 LEU 65 H -0.04 0.26 0.06 -0.55 8.37 8.11 3ipfA1 LEU 65 HA -0.01 0.17 0.46 -0.75 4.35 4.22 3ipfA1 LEU 65 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 3ipfA1 LEU 65 HB3 -0.01 0.07 0.01 -0.04 1.64 1.67 3ipfA1 LEU 65 HG -0.01 0.20 0.02 -0.04 1.64 1.80 3ipfA1 LEU 65 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.61 3ipfA1 LEU 65 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 3ipfA1 LYS 66 H -0.01 0.04 -0.18 -0.55 8.42 7.72 3ipfA1 LYS 66 HA 0.00 0.15 0.51 -0.75 4.32 4.22 3ipfA1 LYS 66 HB2 0.01 -0.04 0.03 -0.04 1.87 1.83 3ipfA1 LYS 66 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 3ipfA1 LYS 66 HG2 -0.00 0.05 0.03 -0.04 1.46 1.49 3ipfA1 LYS 66 HG3 -0.01 -0.09 0.07 -0.04 1.46 1.39 3ipfA1 LYS 66 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3ipfA1 LYS 66 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 3ipfA1 LYS 66 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3ipfA1 LYS 66 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 3ipfA1 ALA 67 H 0.01 0.01 -0.18 -0.55 8.40 7.70 3ipfA1 ALA 67 HA 0.01 0.19 0.65 -0.75 4.34 4.43 3ipfA1 ALA 67 HB3 0.03 -0.00 0.09 -0.04 1.41 1.48 3ipfA1 GLY 68 H 0.01 0.10 -0.22 -0.55 8.43 7.78 3ipfA1 GLY 68 HA2 0.00 0.31 0.36 -0.51 4.01 4.16 3ipfA1 GLY 68 HA3 0.00 -0.05 0.50 -0.51 4.01 3.95 3ipfA1 GLN 69 H 0.03 0.28 -0.06 -0.55 8.47 8.17 3ipfA1 GLN 69 HA 0.02 0.33 0.96 -0.75 4.36 4.92 3ipfA1 GLN 69 HB2 0.03 0.05 -0.09 -0.04 2.15 2.10 3ipfA1 GLN 69 HB3 0.09 -0.11 0.06 -0.04 2.02 2.02 3ipfA1 GLN 69 HG2 0.04 -0.05 -0.15 -0.04 2.40 2.20 3ipfA1 GLN 69 HG3 0.09 0.04 -0.41 -0.04 2.39 2.07 3ipfA1 GLN 69 HE21 -0.00 -0.11 -0.27 -0.04 6.97 6.55 3ipfA1 GLN 69 HE22 0.02 0.11 0.13 -0.04 7.69 7.91 3ipfA1 VAL 70 H 0.02 0.63 0.39 -0.55 8.24 8.73 3ipfA1 VAL 70 HA 0.05 0.30 0.98 -0.75 4.13 4.70 3ipfA1 VAL 70 HB -0.01 -0.03 -0.12 -0.04 2.12 1.93 3ipfA1 VAL 70 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 3ipfA1 VAL 70 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 3ipfA1 GLU 71 H 0.06 0.57 0.36 -0.55 8.60 9.05 3ipfA1 GLU 71 HA 0.05 0.26 1.05 -0.75 4.29 4.89 3ipfA1 GLU 71 HB2 0.12 -0.11 0.10 -0.04 2.09 2.16 3ipfA1 GLU 71 HB3 0.09 0.06 -0.03 -0.04 1.99 2.07 3ipfA1 GLU 71 HG2 0.02 0.05 -0.03 -0.04 2.34 2.33 3ipfA1 GLU 71 HG3 0.03 -0.05 -0.40 -0.04 2.34 1.87 3ipfA1 VAL 72 H 0.05 0.89 0.43 -0.55 8.24 9.05 3ipfA1 VAL 72 HA 0.00 0.23 1.15 -0.75 4.13 4.76 3ipfA1 VAL 72 HB 0.01 0.02 0.07 -0.04 2.12 2.18 3ipfA1 VAL 72 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 3ipfA1 VAL 72 HG23 0.01 -0.03 -0.18 -0.04 0.95 0.71 3ipfA1 GLU 73 H -0.04 0.55 0.41 -0.55 8.60 8.97 3ipfA1 GLU 73 HA -0.29 0.35 0.99 -0.75 4.29 4.59 3ipfA1 GLU 73 HB2 -0.91 0.05 0.08 -0.04 2.09 1.27 3ipfA1 GLU 73 HB3 -0.22 -0.06 -0.13 -0.04 1.99 1.54 3ipfA1 GLU 73 HG2 -0.03 -0.05 -0.08 -0.04 2.34 2.13 3ipfA1 GLU 73 HG3 -0.11 0.01 -0.07 -0.04 2.34 2.13 3ipfA1 GLY 74 H -0.29 0.57 0.36 -0.55 8.43 8.52 3ipfA1 GLY 74 HA2 -0.12 0.08 0.33 -0.51 4.01 3.79 3ipfA1 GLY 74 HA3 -0.07 0.16 0.73 -0.51 4.01 4.31 3ipfA1 LEU 75 H -0.05 0.67 0.16 -0.55 8.37 8.61 3ipfA1 LEU 75 HA -0.04 0.20 0.80 -0.75 4.35 4.55 3ipfA1 LEU 75 HB2 -0.03 0.11 0.23 -0.04 1.64 1.91 3ipfA1 LEU 75 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 3ipfA1 LEU 75 HG -0.02 0.08 -0.09 -0.04 1.64 1.56 3ipfA1 LEU 75 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.62 3ipfA1 LEU 75 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3ipfA1 ILE 76 H -0.03 0.25 0.13 -0.55 8.25 8.04 3ipfA1 ILE 76 HA -0.02 0.15 0.82 -0.75 4.18 4.37 3ipfA1 ILE 76 HB -0.02 0.01 0.07 -0.04 1.89 1.91 3ipfA1 ILE 76 HG12 -0.02 -0.00 -0.28 -0.04 1.49 1.14 3ipfA1 ILE 76 HG13 -0.04 0.02 -0.28 -0.04 1.21 0.87 3ipfA1 ILE 76 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 3ipfA1 ILE 76 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.63 3ipfA1 ASP 77 H -0.02 0.70 0.59 -0.55 8.40 9.13 3ipfA1 ASP 77 HA -0.01 0.14 0.79 -0.75 4.63 4.80 3ipfA1 ASP 77 HB2 -0.02 0.02 -0.12 -0.04 2.71 2.55 3ipfA1 ASP 77 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.56 3ipfA1 ALA 78 H -0.01 0.45 0.29 -0.55 8.40 8.57 3ipfA1 ALA 78 HA -0.00 0.14 0.63 -0.75 4.34 4.35 3ipfA1 ALA 78 HB3 -0.01 0.02 -0.12 -0.04 1.41 1.25 3ipfA1 LEU 79 H 0.01 0.30 0.15 -0.55 8.37 8.28 3ipfA1 LEU 79 HA 0.01 0.39 0.95 -0.75 4.35 4.95 3ipfA1 LEU 79 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 3ipfA1 LEU 79 HB3 0.02 0.00 -0.01 -0.04 1.64 1.60 3ipfA1 LEU 79 HG -0.00 -0.06 -0.37 -0.04 1.64 1.17 3ipfA1 LEU 79 HD13 0.00 0.00 -0.08 -0.04 0.93 0.81 3ipfA1 LEU 79 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 3ipfA1 VAL 80 H 0.04 0.52 0.26 -0.55 8.24 8.51 3ipfA1 VAL 80 HA 0.05 0.19 0.87 -0.75 4.13 4.49 3ipfA1 VAL 80 HB 0.02 -0.06 0.09 -0.04 2.12 2.13 3ipfA1 VAL 80 HG13 0.03 0.00 -0.20 -0.04 0.97 0.77 3ipfA1 VAL 80 HG23 0.01 0.00 -0.19 -0.04 0.95 0.72 3ipfA1 TYR 81 H 0.11 0.33 0.01 -0.55 8.29 8.19 3ipfA1 TYR 81 HA 0.01 0.10 0.60 -0.75 4.56 4.51 3ipfA1 TYR 81 HB2 0.00 -0.01 -0.16 -0.04 3.06 2.86 3ipfA1 TYR 81 HB3 0.01 0.01 -0.04 -0.04 2.98 2.92 3ipfA1 TYR 81 HD2 0.00 0.07 -0.35 -0.04 7.15 6.82 3ipfA1 TYR 81 HE2 0.01 0.04 -0.28 -0.04 6.85 6.58 3ipfA1 PRO 82 HA -0.17 0.12 0.29 -0.51 4.44 4.18 3ipfA1 PRO 82 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.18 3ipfA1 PRO 82 HB3 -0.21 0.07 -0.03 -0.04 2.02 1.82 3ipfA1 PRO 82 HG2 -0.20 0.04 0.08 -0.04 2.03 1.91 3ipfA1 PRO 82 HG3 -0.62 -0.03 -0.06 -0.04 2.03 1.28 3ipfA1 PRO 82 HD2 -0.14 0.04 0.25 -0.04 3.68 3.80 3ipfA1 PRO 82 HD3 -0.27 0.18 0.46 -0.04 3.65 3.99 3ipfA1 LEU 83 H 0.09 0.65 0.25 -0.55 8.37 8.82 3ipfA1 LEU 83 HA 0.06 0.01 0.38 -0.75 4.35 4.05 3ipfA1 LEU 83 HB2 0.07 0.08 -0.02 -0.04 1.64 1.73 3ipfA1 LEU 83 HB3 0.10 -0.09 -0.05 -0.04 1.64 1.57 3ipfA1 LEU 83 HG 0.14 0.10 -0.14 -0.04 1.64 1.70 3ipfA1 LEU 83 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3ipfA1 LEU 83 HD23 0.07 0.02 -0.29 -0.04 0.89 0.65 3ipfA1 GLU 84 H 0.05 0.10 0.10 -0.55 8.60 8.31 3ipfA1 GLU 84 HA -0.02 0.11 0.52 -0.75 4.29 4.15 3ipfA1 GLU 84 HB2 -0.21 -0.01 0.08 -0.04 2.09 1.91 3ipfA1 GLU 84 HB3 -0.62 -0.06 0.01 -0.04 1.99 1.27 3ipfA1 GLU 84 HG2 0.07 0.02 0.03 -0.04 2.34 2.42 3ipfA1 GLU 84 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 3ipfA1 HIS 85 H 0.00 0.18 0.17 -0.55 8.41 8.21 3ipfA1 HIS 85 HA -0.83 0.09 0.24 -0.75 4.63 3.38 3ipfA1 HIS 85 HB2 -0.13 0.05 0.15 -0.04 3.26 3.29 3ipfA1 HIS 85 HB3 -0.06 -0.03 0.12 -0.04 3.20 3.18 3ipfA1 HIS 85 HD2 -0.16 0.01 0.01 -0.04 6.97 6.79 3ipfA1 HIS 85 HE1 -0.11 0.01 -0.07 -0.04 7.75 7.54 3ipfA1 HIS 86 H -0.13 0.05 -0.20 -0.55 8.41 7.58 3ipfA1 HIS 86 HA 0.05 0.11 0.37 -0.75 4.63 4.41 3ipfA1 HIS 86 HB2 -0.14 0.05 0.08 -0.04 3.26 3.21 3ipfA1 HIS 86 HB3 -0.05 -0.01 0.06 -0.04 3.20 3.17 3ipfA1 HIS 86 HD2 -0.84 0.05 -0.18 -0.04 6.97 5.96 3ipfA1 HIS 86 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 3ipfA1 HIS 87 H -0.25 0.47 -0.53 -0.55 8.41 7.55 3ipfA1 HIS 87 HA 0.02 0.21 0.83 -0.75 4.63 4.93 3ipfA1 HIS 87 HB2 -0.10 0.01 0.01 -0.04 3.26 3.15 3ipfA1 HIS 87 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.17 3ipfA1 HIS 87 HD2 0.06 0.07 -0.04 -0.04 6.97 7.02 3ipfA1 HIS 87 HE1 0.15 -0.00 -0.05 -0.04 7.75 7.80 3ipfA1 HIS 88 H -0.08 0.37 -0.24 -0.55 8.41 7.91 3ipfA1 HIS 88 HA -0.13 -0.02 0.33 -0.75 4.63 4.05 3ipfA1 HIS 88 HB2 -0.95 0.08 -0.07 -0.04 3.26 2.28 3ipfA1 HIS 88 HB3 -0.39 0.00 -0.12 -0.04 3.20 2.65 3ipfA1 HIS 88 HD2 -0.08 0.01 -0.30 -0.04 6.97 6.56 3ipfA1 HIS 88 HE1 0.08 -0.01 -0.03 -0.04 7.75 7.74 3ipfA1 HIS 89 H -0.02 0.09 0.01 -0.55 8.41 7.95 3ipfA1 HIS 89 HA -0.06 0.13 0.62 -0.75 4.63 4.56 3ipfA1 HIS 89 HB2 -0.05 -0.04 -0.00 -0.04 3.26 3.14 3ipfA1 HIS 89 HB3 -0.05 -0.00 0.09 -0.04 3.20 3.19 3ipfA1 HIS 89 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.85 3ipfA1 HIS 89 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 3ipfA1 HIS 90 H -0.17 0.22 -0.10 -0.55 8.41 7.82 3ipfA1 HIS 90 HA 0.02 0.18 0.37 -0.75 4.63 4.44 3ipfA1 HIS 90 HB2 -0.07 0.02 0.03 -0.04 3.26 3.19 3ipfA1 HIS 90 HB3 -0.02 -0.00 0.00 -0.04 3.20 3.14 3ipfA1 HIS 90 HD2 -0.07 0.07 -0.06 -0.04 6.97 6.87 3ipfA1 HIS 90 HE1 -1.08 -0.05 -0.08 -0.04 7.75 6.50