============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 41 1.040 -32.036 29.515 -8.521 -99.200 -91.000 TRP6 41 1.020 -29.996 29.419 -9.710 -99.200 -91.000 HIS 59 0.900 -28.592 38.580 -10.950 -99.200 -91.000 PHE 61 1.000 -25.664 32.224 -2.076 -99.200 -91.000 HIS 63 0.900 -21.497 31.196 -12.248 -99.200 -91.000 PHE 65 1.000 -26.674 27.572 -4.152 -99.200 -91.000 TRP 66 1.040 -27.724 28.367 -13.338 -99.200 -91.000 TRP6 66 1.020 -27.806 30.712 -13.630 -99.200 -91.000 HIS 73 0.900 -26.551 16.940 -16.549 -99.200 -91.000 HIS 77 0.900 -26.130 11.822 -17.765 -99.200 -91.000 HIS 102 0.900 -19.578 26.244 2.170 -99.200 -91.000 TYR 105 0.840 -21.257 34.974 -2.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hniA1 ALA 1 HA -0.01 -0.12 0.19 -0.75 4.34 3.66 3hniA1 ALA 1 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.32 3hniA1 ASP 2 H -0.00 0.02 0.08 -0.55 8.40 7.95 3hniA1 ASP 2 HA -0.00 0.20 0.57 -0.75 4.63 4.65 3hniA1 ASP 2 HB2 0.00 -0.17 0.06 -0.04 2.71 2.57 3hniA1 ASP 2 HB3 0.00 -0.09 0.12 -0.04 2.70 2.69 3hniA1 LEU 3 H 0.01 0.19 0.16 -0.55 8.37 8.19 3hniA1 LEU 3 HA 0.02 0.19 0.35 -0.75 4.35 4.16 3hniA1 LEU 3 HB2 0.03 0.03 0.16 -0.04 1.64 1.82 3hniA1 LEU 3 HB3 0.06 -0.02 0.01 -0.04 1.64 1.64 3hniA1 LEU 3 HG 0.12 0.06 -0.07 -0.04 1.64 1.71 3hniA1 LEU 3 HD13 0.19 0.00 -0.08 -0.04 0.93 1.00 3hniA1 LEU 3 HD23 0.17 0.01 0.01 -0.04 0.89 1.04 3hniA1 GLU 4 H 0.02 0.09 -0.08 -0.55 8.60 8.09 3hniA1 GLU 4 HA 0.03 0.11 0.37 -0.75 4.29 4.04 3hniA1 GLU 4 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 3hniA1 GLU 4 HB3 0.01 0.05 -0.00 -0.04 1.99 2.01 3hniA1 GLU 4 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 3hniA1 GLU 4 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 3hniA1 ASP 5 H 0.01 0.07 -0.29 -0.55 8.40 7.64 3hniA1 ASP 5 HA 0.01 0.04 0.42 -0.75 4.63 4.36 3hniA1 ASP 5 HB2 0.00 0.11 0.05 -0.04 2.71 2.83 3hniA1 ASP 5 HB3 0.00 0.04 0.01 -0.04 2.70 2.72 3hniA1 ASN 6 H 0.01 0.57 -0.16 -0.55 8.53 8.41 3hniA1 ASN 6 HA 0.01 -0.01 0.49 -0.75 4.76 4.50 3hniA1 ASN 6 HB2 0.00 0.09 0.09 -0.04 2.88 3.02 3hniA1 ASN 6 HB3 -0.02 0.03 -0.03 -0.04 2.79 2.73 3hniA1 ASN 6 HD21 -0.04 0.17 -0.35 -0.04 7.03 6.77 3hniA1 ASN 6 HD22 -0.05 -0.11 -0.24 -0.04 7.74 7.30 3hniA1 MET 7 H 0.05 0.52 -0.25 -0.55 8.47 8.24 3hniA1 MET 7 HA 0.09 0.03 0.47 -0.75 4.52 4.35 3hniA1 MET 7 HB2 0.06 0.06 0.18 -0.04 2.15 2.40 3hniA1 MET 7 HB3 0.09 -0.06 0.02 -0.04 2.03 2.04 3hniA1 MET 7 HG2 0.12 0.23 0.02 -0.04 2.63 2.96 3hniA1 MET 7 HG3 0.14 -0.07 -0.06 -0.04 2.56 2.52 3hniA1 MET 7 HE3 0.33 0.01 -0.08 -0.04 2.10 2.32 3hniA1 GLU 8 H 0.03 0.58 -0.03 -0.55 8.60 8.63 3hniA1 GLU 8 HA 0.03 0.02 0.56 -0.75 4.29 4.15 3hniA1 GLU 8 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 3hniA1 GLU 8 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 3hniA1 GLU 8 HG2 0.02 0.09 0.05 -0.04 2.34 2.45 3hniA1 GLU 8 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 3hniA1 THR 9 H 0.02 0.66 -0.06 -0.55 8.28 8.34 3hniA1 THR 9 HA 0.01 -0.03 0.38 -0.75 4.39 4.00 3hniA1 THR 9 HB 0.01 0.14 0.15 -0.04 4.32 4.58 3hniA1 THR 9 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 3hniA1 LEU 10 H 0.04 0.58 -0.23 -0.55 8.37 8.21 3hniA1 LEU 10 HA 0.03 -0.02 0.39 -0.75 4.35 3.99 3hniA1 LEU 10 HB2 0.06 0.18 0.21 -0.04 1.64 2.05 3hniA1 LEU 10 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.64 3hniA1 LEU 10 HG 0.06 -0.05 0.00 -0.04 1.64 1.62 3hniA1 LEU 10 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 3hniA1 LEU 10 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 3hniA1 ASN 11 H 0.05 0.58 -0.12 -0.55 8.53 8.50 3hniA1 ASN 11 HA 0.04 -0.00 0.44 -0.75 4.76 4.49 3hniA1 ASN 11 HB2 0.05 0.08 0.16 -0.04 2.88 3.12 3hniA1 ASN 11 HB3 0.03 0.07 0.24 -0.04 2.79 3.08 3hniA1 ASN 11 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 3hniA1 ASN 11 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 3hniA1 ASP 12 H 0.02 0.87 0.03 -0.55 8.40 8.78 3hniA1 ASP 12 HA 0.02 -0.01 0.37 -0.75 4.63 4.25 3hniA1 ASP 12 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 3hniA1 ASP 12 HB3 0.01 -0.07 -0.01 -0.04 2.70 2.59 3hniA1 ASN 13 H 0.02 0.62 -0.14 -0.55 8.53 8.49 3hniA1 ASN 13 HA 0.01 -0.01 0.51 -0.75 4.76 4.51 3hniA1 ASN 13 HB2 0.02 0.13 0.11 -0.04 2.88 3.09 3hniA1 ASN 13 HB3 0.01 -0.06 0.09 -0.04 2.79 2.79 3hniA1 ASN 13 HD21 0.01 -0.12 0.02 -0.04 7.03 6.90 3hniA1 ASN 13 HD22 0.01 0.57 0.06 -0.04 7.74 8.35 3hniA1 LEU 14 H 0.02 0.49 -0.21 -0.55 8.37 8.13 3hniA1 LEU 14 HA 0.02 0.01 0.52 -0.75 4.35 4.14 3hniA1 LEU 14 HB2 0.03 0.30 0.22 -0.04 1.64 2.14 3hniA1 LEU 14 HB3 0.03 0.07 0.11 -0.04 1.64 1.80 3hniA1 LEU 14 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 3hniA1 LEU 14 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 3hniA1 LEU 14 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3hniA1 LYS 15 H 0.02 0.44 -0.16 -0.55 8.42 8.17 3hniA1 LYS 15 HA 0.01 0.03 0.48 -0.75 4.32 4.09 3hniA1 LYS 15 HB2 0.01 0.17 0.17 -0.04 1.87 2.19 3hniA1 LYS 15 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 3hniA1 LYS 15 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 3hniA1 LYS 15 HG3 0.02 0.08 0.03 -0.04 1.46 1.55 3hniA1 LYS 15 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 3hniA1 LYS 15 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 3hniA1 LYS 15 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 3hniA1 LYS 15 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3hniA1 VAL 16 H 0.01 0.44 -0.09 -0.55 8.24 8.05 3hniA1 VAL 16 HA 0.01 0.00 0.44 -0.75 4.13 3.83 3hniA1 VAL 16 HB 0.01 0.10 0.19 -0.04 2.12 2.38 3hniA1 VAL 16 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.77 3hniA1 VAL 16 HG23 0.01 0.03 0.03 -0.04 0.95 0.97 3hniA1 ILE 17 H 0.01 0.50 -0.32 -0.55 8.25 7.89 3hniA1 ILE 17 HA 0.01 -0.06 0.41 -0.75 4.18 3.79 3hniA1 ILE 17 HB 0.01 0.20 0.16 -0.04 1.89 2.22 3hniA1 ILE 17 HG12 0.01 -0.12 0.05 -0.04 1.49 1.39 3hniA1 ILE 17 HG13 0.01 0.06 0.05 -0.04 1.21 1.29 3hniA1 ILE 17 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.78 3hniA1 ILE 17 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 3hniA1 GLU 18 H 0.01 0.36 -0.17 -0.55 8.60 8.26 3hniA1 GLU 18 HA 0.01 0.00 0.38 -0.75 4.29 3.93 3hniA1 GLU 18 HB2 0.01 0.14 0.17 -0.04 2.09 2.37 3hniA1 GLU 18 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 3hniA1 GLU 18 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 3hniA1 GLU 18 HG3 0.01 0.35 0.14 -0.04 2.34 2.81 3hniA1 LYS 19 H 0.01 0.41 -0.21 -0.55 8.42 8.07 3hniA1 LYS 19 HA 0.01 0.08 0.46 -0.75 4.32 4.11 3hniA1 LYS 19 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 3hniA1 LYS 19 HB3 0.01 -0.07 0.10 -0.04 1.79 1.78 3hniA1 LYS 19 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 3hniA1 LYS 19 HG3 0.01 0.15 0.05 -0.04 1.46 1.63 3hniA1 LYS 19 HD2 0.01 0.01 -0.11 -0.04 1.69 1.55 3hniA1 LYS 19 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 3hniA1 LYS 19 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3hniA1 LYS 19 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 3hniA1 ALA 20 H 0.01 0.26 -0.54 -0.55 8.40 7.58 3hniA1 ALA 20 HA 0.01 -0.08 0.31 -0.75 4.34 3.82 3hniA1 ALA 20 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 3hniA1 ASP 21 H 0.01 -0.04 0.24 -0.55 8.40 8.06 3hniA1 ASP 21 HA 0.01 0.25 0.79 -0.75 4.63 4.93 3hniA1 ASP 21 HB2 0.00 -0.08 0.11 -0.04 2.71 2.70 3hniA1 ASP 21 HB3 0.00 -0.02 0.07 -0.04 2.70 2.72 3hniA1 ASN 22 H 0.01 0.05 0.18 -0.55 8.53 8.22 3hniA1 ASN 22 HA 0.01 0.25 0.76 -0.75 4.76 5.02 3hniA1 ASN 22 HB2 0.01 -0.10 0.19 -0.04 2.88 2.94 3hniA1 ASN 22 HB3 0.01 0.20 -0.06 -0.04 2.79 2.90 3hniA1 ASN 22 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 3hniA1 ASN 22 HD22 0.00 0.11 -0.09 -0.04 7.74 7.72 3hniA1 ALA 23 H 0.01 0.25 0.19 -0.55 8.40 8.30 3hniA1 ALA 23 HA 0.01 0.09 0.36 -0.75 4.34 4.05 3hniA1 ALA 23 HB3 0.01 0.09 0.13 -0.04 1.41 1.59 3hniA1 ALA 24 H 0.01 0.10 -0.06 -0.55 8.40 7.89 3hniA1 ALA 24 HA 0.01 0.12 0.41 -0.75 4.34 4.12 3hniA1 ALA 24 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3hniA1 GLN 25 H 0.01 0.09 -0.28 -0.55 8.47 7.75 3hniA1 GLN 25 HA 0.01 0.08 0.40 -0.75 4.36 4.09 3hniA1 GLN 25 HB2 0.01 0.08 0.14 -0.04 2.15 2.34 3hniA1 GLN 25 HB3 0.01 0.12 -0.03 -0.04 2.02 2.07 3hniA1 GLN 25 HG2 0.01 0.07 0.03 -0.04 2.40 2.47 3hniA1 GLN 25 HG3 0.01 -0.08 0.04 -0.04 2.39 2.31 3hniA1 GLN 25 HE21 0.01 0.11 0.06 -0.04 6.97 7.11 3hniA1 GLN 25 HE22 0.01 0.11 0.01 -0.04 7.69 7.78 3hniA1 VAL 26 H 0.01 0.24 -0.16 -0.55 8.24 7.78 3hniA1 VAL 26 HA 0.01 0.09 0.41 -0.75 4.13 3.88 3hniA1 VAL 26 HB 0.01 0.03 0.11 -0.04 2.12 2.23 3hniA1 VAL 26 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 3hniA1 VAL 26 HG23 0.01 0.07 0.02 -0.04 0.95 1.00 3hniA1 LYS 27 H 0.01 0.76 -0.00 -0.55 8.42 8.63 3hniA1 LYS 27 HA 0.01 0.01 0.36 -0.75 4.32 3.94 3hniA1 LYS 27 HB2 0.01 0.05 0.14 -0.04 1.87 2.02 3hniA1 LYS 27 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 3hniA1 LYS 27 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 3hniA1 LYS 27 HG3 0.01 0.15 -0.11 -0.04 1.46 1.47 3hniA1 LYS 27 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 3hniA1 LYS 27 HD3 0.02 0.04 -0.17 -0.04 1.68 1.53 3hniA1 LYS 27 HE2 0.01 -0.08 -0.13 -0.04 2.99 2.75 3hniA1 LYS 27 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3hniA1 ASP 28 H 0.00 0.55 -0.19 -0.55 8.40 8.22 3hniA1 ASP 28 HA 0.00 0.00 0.38 -0.75 4.63 4.26 3hniA1 ASP 28 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 3hniA1 ASP 28 HB3 0.00 0.10 0.16 -0.04 2.70 2.93 3hniA1 ALA 29 H 0.01 0.49 -0.22 -0.55 8.40 8.13 3hniA1 ALA 29 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 3hniA1 ALA 29 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3hniA1 LEU 30 H 0.01 0.63 -0.08 -0.55 8.37 8.38 3hniA1 LEU 30 HA 0.01 0.02 0.46 -0.75 4.35 4.08 3hniA1 LEU 30 HB2 0.00 0.08 0.09 -0.04 1.64 1.78 3hniA1 LEU 30 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.57 3hniA1 LEU 30 HG 0.01 0.07 -0.01 -0.04 1.64 1.66 3hniA1 LEU 30 HD13 0.01 -0.02 -0.29 -0.04 0.93 0.59 3hniA1 LEU 30 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3hniA1 THR 31 H -0.00 0.63 -0.09 -0.55 8.28 8.28 3hniA1 THR 31 HA -0.01 -0.00 0.44 -0.75 4.39 4.07 3hniA1 THR 31 HB -0.00 0.15 0.14 -0.04 4.32 4.57 3hniA1 THR 31 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.07 3hniA1 LYS 32 H 0.00 0.47 -0.21 -0.55 8.42 8.13 3hniA1 LYS 32 HA -0.00 0.00 0.45 -0.75 4.32 4.01 3hniA1 LYS 32 HB2 0.00 0.16 0.17 -0.04 1.87 2.17 3hniA1 LYS 32 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 3hniA1 LYS 32 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 3hniA1 LYS 32 HG3 -0.00 0.10 0.09 -0.04 1.46 1.61 3hniA1 LYS 32 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 3hniA1 LYS 32 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.61 3hniA1 LYS 32 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 3hniA1 LYS 32 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 3hniA1 MET 33 H 0.01 0.51 -0.12 -0.55 8.47 8.33 3hniA1 MET 33 HA 0.02 -0.01 0.41 -0.75 4.52 4.18 3hniA1 MET 33 HB2 0.02 0.11 0.21 -0.04 2.15 2.44 3hniA1 MET 33 HB3 0.03 -0.06 0.01 -0.04 2.03 1.97 3hniA1 MET 33 HG2 0.02 -0.04 0.05 -0.04 2.63 2.63 3hniA1 MET 33 HG3 0.02 0.25 0.06 -0.04 2.56 2.84 3hniA1 MET 33 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 3hniA1 ALA 34 H 0.00 0.70 -0.11 -0.55 8.40 8.45 3hniA1 ALA 34 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 3hniA1 ALA 34 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3hniA1 ALA 35 H -0.01 0.48 -0.16 -0.55 8.40 8.16 3hniA1 ALA 35 HA -0.03 0.03 0.49 -0.75 4.34 4.07 3hniA1 ALA 35 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3hniA1 ALA 36 H -0.01 0.55 -0.09 -0.55 8.40 8.31 3hniA1 ALA 36 HA -0.02 0.01 0.47 -0.75 4.34 4.05 3hniA1 ALA 36 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 3hniA1 ALA 37 H -0.01 0.65 -0.11 -0.55 8.40 8.38 3hniA1 ALA 37 HA -0.10 0.01 0.40 -0.75 4.34 3.89 3hniA1 ALA 37 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 3hniA1 ALA 38 H -0.04 0.58 -0.09 -0.55 8.40 8.30 3hniA1 ALA 38 HA -0.05 0.02 0.52 -0.75 4.34 4.07 3hniA1 ALA 38 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 3hniA1 ASP 39 H -0.06 0.56 -0.19 -0.55 8.40 8.16 3hniA1 ASP 39 HA -0.03 0.03 0.51 -0.75 4.63 4.39 3hniA1 ASP 39 HB2 -0.03 0.03 0.12 -0.04 2.71 2.79 3hniA1 ASP 39 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 3hniA1 ALA 40 H -0.17 0.42 -0.27 -0.55 8.40 7.84 3hniA1 ALA 40 HA -0.16 -0.02 0.42 -0.75 4.34 3.83 3hniA1 ALA 40 HB3 -0.53 0.03 0.08 -0.04 1.41 0.95 3hniA1 TRP 41 H -0.09 0.32 -0.53 -0.55 7.97 7.13 3hniA1 TRP 41 HA -0.42 -0.02 0.28 -0.75 4.62 3.70 3hniA1 TRP 41 HB2 -0.26 0.03 0.16 -0.04 3.23 3.12 3hniA1 TRP 41 HB3 -0.18 0.06 0.09 -0.04 3.23 3.16 3hniA1 TRP 41 HD1 -0.12 0.00 -0.21 -0.04 7.22 6.85 3hniA1 TRP 41 HE1 -0.15 0.00 -0.03 -0.04 10.20 9.98 3hniA1 TRP 41 HE3 -0.26 0.00 -0.00 -0.04 7.59 7.29 3hniA1 TRP 41 HZ2 -0.74 0.00 -0.02 -0.04 7.44 6.64 3hniA1 TRP 41 HZ3 -0.83 -0.13 0.01 -0.04 7.13 6.13 3hniA1 TRP 41 HH2 -3.80 -0.05 -0.07 -0.04 7.19 3.23 3hniA1 SER 42 H 0.04 0.24 -0.32 -0.55 8.46 7.87 3hniA1 SER 42 HA -0.04 0.11 0.49 -0.75 4.49 4.29 3hniA1 SER 42 HB2 0.03 -0.06 0.12 -0.04 3.95 4.00 3hniA1 SER 42 HB3 0.10 -0.04 0.05 -0.04 3.93 4.01 3hniA1 ALA 43 H -0.06 0.55 -0.30 -0.55 8.40 8.05 3hniA1 ALA 43 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 3hniA1 ALA 43 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 3hniA1 THR 44 H -0.05 0.09 0.17 -0.55 8.28 7.94 3hniA1 THR 44 HA -0.21 0.24 0.84 -0.75 4.39 4.50 3hniA1 THR 44 HB -0.08 -0.10 0.13 -0.04 4.32 4.23 3hniA1 THR 44 HG23 -0.14 0.03 -0.17 -0.04 1.22 0.90 3hniA1 PRO 45 HA -0.10 0.09 0.57 -0.51 4.44 4.49 3hniA1 PRO 45 HB2 -0.23 0.02 0.05 -0.04 2.28 2.08 3hniA1 PRO 45 HB3 -0.29 0.05 0.05 -0.04 2.02 1.79 3hniA1 PRO 45 HG2 -0.66 -0.09 0.04 -0.04 2.03 1.29 3hniA1 PRO 45 HG3 -2.28 0.09 0.03 -0.04 2.03 -0.17 3hniA1 PRO 45 HD2 -0.62 0.12 0.18 -0.04 3.68 3.32 3hniA1 PRO 45 HD3 -1.02 0.29 0.03 -0.04 3.65 2.91 3hniA1 PRO 46 HA -0.05 0.09 0.45 -0.51 4.44 4.42 3hniA1 PRO 46 HB2 -0.02 0.04 0.09 -0.04 2.28 2.34 3hniA1 PRO 46 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 3hniA1 PRO 46 HG2 -0.01 0.03 0.12 -0.04 2.03 2.12 3hniA1 PRO 46 HG3 -0.02 0.05 0.13 -0.04 2.03 2.15 3hniA1 PRO 46 HD2 -0.02 0.12 0.24 -0.04 3.68 3.98 3hniA1 PRO 46 HD3 -0.03 0.14 0.27 -0.04 3.65 3.99 3hniA1 LYS 47 H -0.05 0.20 -0.16 -0.55 8.42 7.86 3hniA1 LYS 47 HA -0.02 0.05 0.39 -0.75 4.32 3.99 3hniA1 LYS 47 HB2 0.01 0.15 0.14 -0.04 1.87 2.13 3hniA1 LYS 47 HB3 0.04 0.03 -0.04 -0.04 1.79 1.78 3hniA1 LYS 47 HG2 0.02 0.11 -0.07 -0.04 1.46 1.48 3hniA1 LYS 47 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 3hniA1 LYS 47 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.64 3hniA1 LYS 47 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 3hniA1 LYS 47 HE2 0.01 0.16 -0.10 -0.04 2.99 3.02 3hniA1 LYS 47 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 3hniA1 LEU 48 H -0.13 0.40 -0.53 -0.55 8.37 7.57 3hniA1 LEU 48 HA -0.06 0.14 0.88 -0.75 4.35 4.56 3hniA1 LEU 48 HB2 -0.33 0.10 0.03 -0.04 1.64 1.41 3hniA1 LEU 48 HB3 -0.18 -0.05 0.12 -0.04 1.64 1.49 3hniA1 LEU 48 HG -0.11 -0.00 -0.18 -0.04 1.64 1.31 3hniA1 LEU 48 HD13 -0.51 -0.01 -0.13 -0.04 0.93 0.24 3hniA1 LEU 48 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 3hniA1 GLU 49 H -0.07 0.38 -0.19 -0.55 8.60 8.18 3hniA1 GLU 49 HA -0.08 0.09 0.40 -0.75 4.29 3.95 3hniA1 GLU 49 HB2 -0.04 0.08 0.15 -0.04 2.09 2.24 3hniA1 GLU 49 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 3hniA1 GLU 49 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.24 3hniA1 GLU 49 HG3 -0.07 0.05 -0.01 -0.04 2.34 2.27 3hniA1 ASP 50 H -0.04 0.10 -0.27 -0.55 8.40 7.64 3hniA1 ASP 50 HA -0.03 0.12 0.46 -0.75 4.63 4.44 3hniA1 ASP 50 HB2 -0.02 0.02 0.00 -0.04 2.71 2.67 3hniA1 ASP 50 HB3 -0.02 -0.02 0.10 -0.04 2.70 2.72 3hniA1 LYS 51 H -0.05 0.32 -0.51 -0.55 8.42 7.62 3hniA1 LYS 51 HA -0.02 0.04 0.73 -0.75 4.32 4.32 3hniA1 LYS 51 HB2 -0.06 0.20 0.07 -0.04 1.87 2.04 3hniA1 LYS 51 HB3 -0.03 -0.13 0.10 -0.04 1.79 1.69 3hniA1 LYS 51 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.33 3hniA1 LYS 51 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 3hniA1 LYS 51 HD2 0.00 -0.09 0.05 -0.04 1.69 1.61 3hniA1 LYS 51 HD3 -0.01 0.08 -0.05 -0.04 1.68 1.66 3hniA1 LYS 51 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.94 3hniA1 LYS 51 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3hniA1 SER 52 H -0.02 0.02 0.16 -0.55 8.46 8.08 3hniA1 SER 52 HA -0.03 0.19 0.52 -0.75 4.49 4.42 3hniA1 SER 52 HB2 -0.01 0.07 0.12 -0.04 3.95 4.09 3hniA1 SER 52 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.90 3hniA1 PRO 53 HA -0.09 0.15 0.43 -0.51 4.44 4.42 3hniA1 PRO 53 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.20 3hniA1 PRO 53 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 3hniA1 PRO 53 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 3hniA1 PRO 53 HG3 -0.04 0.11 0.12 -0.04 2.03 2.18 3hniA1 PRO 53 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 3hniA1 PRO 53 HD3 -0.03 0.21 0.25 -0.04 3.65 4.04 3hniA1 ASP 54 H -0.03 0.04 -0.41 -0.55 8.40 7.46 3hniA1 ASP 54 HA -0.25 0.26 0.80 -0.75 4.63 4.69 3hniA1 ASP 54 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 3hniA1 ASP 54 HB3 0.12 -0.02 0.18 -0.04 2.70 2.93 3hniA1 SER 55 H -0.07 0.52 -0.26 -0.55 8.46 8.10 3hniA1 SER 55 HA 0.06 0.17 0.66 -0.75 4.49 4.63 3hniA1 SER 55 HB2 0.02 -0.10 0.17 -0.04 3.95 4.00 3hniA1 SER 55 HB3 0.00 -0.06 0.18 -0.04 3.93 4.01 3hniA1 PRO 56 HA 0.17 0.11 0.53 -0.51 4.44 4.74 3hniA1 PRO 56 HB2 0.07 0.05 0.01 -0.04 2.28 2.37 3hniA1 PRO 56 HB3 0.06 0.08 0.11 -0.04 2.02 2.23 3hniA1 PRO 56 HG2 0.05 0.01 0.15 -0.04 2.03 2.20 3hniA1 PRO 56 HG3 0.05 0.10 0.12 -0.04 2.03 2.25 3hniA1 PRO 56 HD2 0.06 0.08 0.31 -0.04 3.68 4.08 3hniA1 PRO 56 HD3 0.09 0.21 0.17 -0.04 3.65 4.07 3hniA1 GLU 57 H 0.05 0.13 -0.14 -0.55 8.60 8.10 3hniA1 GLU 57 HA 0.13 0.09 0.36 -0.75 4.29 4.12 3hniA1 GLU 57 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 3hniA1 GLU 57 HB3 0.08 0.09 -0.01 -0.04 1.99 2.11 3hniA1 GLU 57 HG2 0.05 0.08 0.03 -0.04 2.34 2.47 3hniA1 GLU 57 HG3 0.08 0.03 0.03 -0.04 2.34 2.44 3hniA1 MET 58 H -0.04 0.06 -0.26 -0.55 8.47 7.68 3hniA1 MET 58 HA -0.16 0.07 0.45 -0.75 4.52 4.12 3hniA1 MET 58 HB2 -0.16 -0.08 0.03 -0.04 2.15 1.89 3hniA1 MET 58 HB3 -0.23 0.15 -0.00 -0.04 2.03 1.91 3hniA1 MET 58 HG2 -0.14 -0.12 -0.03 -0.04 2.63 2.30 3hniA1 MET 58 HG3 -0.14 0.09 -0.02 -0.04 2.56 2.45 3hniA1 MET 58 HE3 -0.17 0.07 0.05 -0.04 2.10 2.01 3hniA1 HIS 59 H -0.01 0.48 -0.20 -0.55 8.41 8.14 3hniA1 HIS 59 HA -0.04 0.07 0.60 -0.75 4.63 4.51 3hniA1 HIS 59 HB2 0.05 0.08 0.16 -0.04 3.26 3.51 3hniA1 HIS 59 HB3 0.11 -0.05 -0.01 -0.04 3.20 3.21 3hniA1 HIS 59 HD2 0.15 -0.03 0.01 -0.04 6.97 7.06 3hniA1 HIS 59 HE1 0.05 0.09 -0.06 -0.04 7.75 7.78 3hniA1 ASP 60 H 0.12 0.55 -0.09 -0.55 8.40 8.43 3hniA1 ASP 60 HA 0.14 -0.00 0.47 -0.75 4.63 4.48 3hniA1 ASP 60 HB2 0.12 0.02 0.11 -0.04 2.71 2.92 3hniA1 ASP 60 HB3 0.23 0.09 0.11 -0.04 2.70 3.09 3hniA1 PHE 61 H -0.05 0.60 -0.09 -0.55 8.34 8.25 3hniA1 PHE 61 HA -0.59 -0.01 0.48 -0.75 4.62 3.75 3hniA1 PHE 61 HB2 -0.95 0.02 0.12 -0.04 3.15 2.30 3hniA1 PHE 61 HB3 -0.44 0.14 0.21 -0.04 3.06 2.93 3hniA1 PHE 61 HD2 -0.74 0.06 -0.01 -0.04 7.28 6.55 3hniA1 PHE 61 HE2 0.02 0.06 -0.08 -0.04 7.38 7.34 3hniA1 PHE 61 HZ 0.10 -0.07 -0.09 -0.04 7.32 7.21 3hniA1 ARG 62 H -0.23 0.55 -0.11 -0.55 8.46 8.11 3hniA1 ARG 62 HA -0.59 0.03 0.37 -0.75 4.34 3.40 3hniA1 ARG 62 HB2 -0.75 0.04 0.16 -0.04 1.90 1.31 3hniA1 ARG 62 HB3 -2.44 -0.09 0.13 -0.04 1.80 -0.64 3hniA1 ARG 62 HG2 -0.60 0.05 0.10 -0.04 1.67 1.19 3hniA1 ARG 62 HG3 -0.37 0.20 0.17 -0.04 1.67 1.63 3hniA1 ARG 62 HD2 -1.99 -0.06 0.08 -0.04 3.22 1.21 3hniA1 ARG 62 HD3 -0.60 0.08 0.09 -0.04 3.22 2.75 3hniA1 HIS 63 H 0.00 0.52 -0.29 -0.55 8.41 8.10 3hniA1 HIS 63 HA 0.52 -0.04 0.48 -0.75 4.63 4.84 3hniA1 HIS 63 HB2 0.25 0.08 0.14 -0.04 3.26 3.70 3hniA1 HIS 63 HB3 0.10 0.21 0.16 -0.04 3.20 3.62 3hniA1 HIS 63 HD2 0.35 0.01 0.02 -0.04 6.97 7.31 3hniA1 HIS 63 HE1 0.09 -0.02 -0.04 -0.04 7.75 7.73 3hniA1 GLY 64 H -0.12 0.53 -0.20 -0.55 8.43 8.09 3hniA1 GLY 64 HA2 -0.03 -0.04 0.42 -0.51 4.01 3.85 3hniA1 GLY 64 HA3 -0.28 0.12 0.30 -0.51 4.01 3.64 3hniA1 PHE 65 H -0.37 0.38 -0.27 -0.55 8.34 7.53 3hniA1 PHE 65 HA -0.02 -0.01 0.63 -0.75 4.62 4.47 3hniA1 PHE 65 HB2 -0.14 0.23 0.17 -0.04 3.15 3.38 3hniA1 PHE 65 HB3 0.18 -0.01 0.00 -0.04 3.06 3.19 3hniA1 PHE 65 HD2 -0.37 -0.03 0.00 -0.04 7.28 6.84 3hniA1 PHE 65 HE2 -0.31 0.01 -0.10 -0.04 7.38 6.94 3hniA1 PHE 65 HZ -0.14 -0.06 -0.09 -0.04 7.32 6.99 3hniA1 TRP 66 H 0.36 0.48 -0.02 -0.55 7.97 8.25 3hniA1 TRP 66 HA 0.13 0.00 0.50 -0.75 4.62 4.49 3hniA1 TRP 66 HB2 -0.04 0.23 0.26 -0.04 3.23 3.63 3hniA1 TRP 66 HB3 -0.05 -0.06 -0.00 -0.04 3.23 3.08 3hniA1 TRP 66 HD1 -0.09 -0.05 0.04 -0.04 7.22 7.09 3hniA1 TRP 66 HE1 -0.30 -0.02 -0.00 -0.04 10.20 9.85 3hniA1 TRP 66 HE3 0.20 -0.00 0.06 -0.04 7.59 7.80 3hniA1 TRP 66 HZ2 0.12 -0.02 -0.01 -0.04 7.44 7.49 3hniA1 TRP 66 HZ3 0.31 -0.00 -0.01 -0.04 7.13 7.38 3hniA1 TRP 66 HH2 0.29 -0.01 -0.01 -0.04 7.19 7.42 3hniA1 ILE 67 H 0.07 0.53 -0.13 -0.55 8.25 8.17 3hniA1 ILE 67 HA 0.05 -0.01 0.38 -0.75 4.18 3.85 3hniA1 ILE 67 HB 0.01 0.17 0.19 -0.04 1.89 2.21 3hniA1 ILE 67 HG12 -0.25 0.21 0.05 -0.04 1.49 1.45 3hniA1 ILE 67 HG13 0.11 -0.02 -0.01 -0.04 1.21 1.25 3hniA1 ILE 67 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 3hniA1 ILE 67 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.87 3hniA1 LEU 68 H 0.08 0.57 -0.09 -0.55 8.37 8.38 3hniA1 LEU 68 HA 0.06 -0.02 0.45 -0.75 4.35 4.08 3hniA1 LEU 68 HB2 0.05 0.06 0.13 -0.04 1.64 1.85 3hniA1 LEU 68 HB3 0.17 0.10 0.18 -0.04 1.64 2.04 3hniA1 LEU 68 HG 0.08 -0.05 -0.20 -0.04 1.64 1.44 3hniA1 LEU 68 HD13 0.04 -0.02 0.04 -0.04 0.93 0.94 3hniA1 LEU 68 HD23 0.13 0.00 -0.03 -0.04 0.89 0.95 3hniA1 ILE 69 H 0.17 0.83 -0.06 -0.55 8.25 8.64 3hniA1 ILE 69 HA 0.08 -0.03 0.44 -0.75 4.18 3.92 3hniA1 ILE 69 HB 0.18 0.13 0.18 -0.04 1.89 2.35 3hniA1 ILE 69 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.44 3hniA1 ILE 69 HG13 0.14 0.00 0.02 -0.04 1.21 1.33 3hniA1 ILE 69 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 3hniA1 ILE 69 HD13 0.08 0.01 -0.19 -0.04 0.88 0.73 3hniA1 GLY 70 H 0.13 0.69 -0.14 -0.55 8.43 8.57 3hniA1 GLY 70 HA2 0.15 -0.03 0.42 -0.51 4.01 4.04 3hniA1 GLY 70 HA3 0.08 0.09 0.32 -0.51 4.01 3.99 3hniA1 GLN 71 H 0.06 0.49 -0.21 -0.55 8.47 8.26 3hniA1 GLN 71 HA 0.02 -0.00 0.42 -0.75 4.36 4.03 3hniA1 GLN 71 HB2 0.04 0.15 0.23 -0.04 2.15 2.53 3hniA1 GLN 71 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.96 3hniA1 GLN 71 HG2 0.02 -0.05 0.03 -0.04 2.40 2.36 3hniA1 GLN 71 HG3 0.02 0.00 0.02 -0.04 2.39 2.40 3hniA1 GLN 71 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 3hniA1 GLN 71 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.59 3hniA1 ILE 72 H 0.06 0.65 0.00 -0.55 8.25 8.41 3hniA1 ILE 72 HA 0.03 -0.01 0.46 -0.75 4.18 3.91 3hniA1 ILE 72 HB 0.05 0.13 0.15 -0.04 1.89 2.19 3hniA1 ILE 72 HG12 0.03 -0.06 0.00 -0.04 1.49 1.43 3hniA1 ILE 72 HG13 0.04 0.08 0.05 -0.04 1.21 1.35 3hniA1 ILE 72 HG23 0.02 -0.04 -0.12 -0.04 0.93 0.76 3hniA1 ILE 72 HD13 0.05 -0.03 -0.25 -0.04 0.88 0.61 3hniA1 HIS 73 H 0.13 0.67 -0.12 -0.55 8.41 8.54 3hniA1 HIS 73 HA -0.09 -0.03 0.40 -0.75 4.63 4.16 3hniA1 HIS 73 HB2 -0.02 0.01 0.12 -0.04 3.26 3.33 3hniA1 HIS 73 HB3 0.00 0.21 0.22 -0.04 3.20 3.59 3hniA1 HIS 73 HD2 -0.33 -0.08 0.01 -0.04 6.97 6.52 3hniA1 HIS 73 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.73 3hniA1 ASP 74 H -0.04 0.50 -0.19 -0.55 8.40 8.13 3hniA1 ASP 74 HA -0.13 0.02 0.36 -0.75 4.63 4.13 3hniA1 ASP 74 HB2 -0.12 0.09 0.13 -0.04 2.71 2.77 3hniA1 ASP 74 HB3 -0.03 0.07 0.09 -0.04 2.70 2.79 3hniA1 ALA 75 H 0.00 0.64 -0.06 -0.55 8.40 8.44 3hniA1 ALA 75 HA 0.01 -0.04 0.44 -0.75 4.34 4.00 3hniA1 ALA 75 HB3 0.01 0.03 0.10 -0.04 1.41 1.52 3hniA1 LEU 76 H -0.00 0.73 -0.21 -0.55 8.37 8.34 3hniA1 LEU 76 HA 0.00 -0.05 0.44 -0.75 4.35 3.99 3hniA1 LEU 76 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 3hniA1 LEU 76 HB3 -0.07 0.16 0.11 -0.04 1.64 1.80 3hniA1 LEU 76 HG -0.05 -0.02 -0.18 -0.04 1.64 1.35 3hniA1 LEU 76 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.92 3hniA1 LEU 76 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 3hniA1 HIS 77 H -0.04 0.50 -0.09 -0.55 8.41 8.23 3hniA1 HIS 77 HA 0.03 -0.00 0.48 -0.75 4.63 4.38 3hniA1 HIS 77 HB2 -0.03 0.21 0.21 -0.04 3.26 3.61 3hniA1 HIS 77 HB3 -0.01 -0.06 0.00 -0.04 3.20 3.10 3hniA1 HIS 77 HD2 -0.16 -0.01 -0.02 -0.04 6.97 6.74 3hniA1 HIS 77 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.75 3hniA1 LEU 78 H 0.07 0.50 -0.18 -0.55 8.37 8.22 3hniA1 LEU 78 HA 0.04 -0.00 0.34 -0.75 4.35 3.98 3hniA1 LEU 78 HB2 0.03 0.17 0.17 -0.04 1.64 1.96 3hniA1 LEU 78 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 3hniA1 LEU 78 HG 0.03 0.14 0.02 -0.04 1.64 1.78 3hniA1 LEU 78 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.74 3hniA1 LEU 78 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3hniA1 ALA 79 H 0.03 0.62 -0.08 -0.55 8.40 8.42 3hniA1 ALA 79 HA 0.02 -0.08 0.34 -0.75 4.34 3.86 3hniA1 ALA 79 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 3hniA1 ASN 80 H 0.05 0.72 -0.12 -0.55 8.53 8.63 3hniA1 ASN 80 HA 0.03 -0.04 0.42 -0.75 4.76 4.41 3hniA1 ASN 80 HB2 0.11 0.18 0.20 -0.04 2.88 3.33 3hniA1 ASN 80 HB3 0.07 -0.06 0.03 -0.04 2.79 2.78 3hniA1 ASN 80 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.88 3hniA1 ASN 80 HD22 0.13 -0.02 -0.03 -0.04 7.74 7.78 3hniA1 GLU 81 H 0.04 0.48 -0.27 -0.55 8.60 8.31 3hniA1 GLU 81 HA 0.02 0.07 0.57 -0.75 4.29 4.20 3hniA1 GLU 81 HB2 0.02 0.09 0.16 -0.04 2.09 2.33 3hniA1 GLU 81 HB3 0.01 -0.08 0.11 -0.04 1.99 1.99 3hniA1 GLU 81 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3hniA1 GLU 81 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 3hniA1 GLY 82 H 0.02 0.49 -0.57 -0.55 8.43 7.83 3hniA1 GLY 82 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 3hniA1 GLY 82 HA3 0.01 0.08 0.58 -0.51 4.01 4.17 3hniA1 LYS 83 H 0.02 0.59 -0.13 -0.55 8.42 8.34 3hniA1 LYS 83 HA 0.01 0.10 0.62 -0.75 4.32 4.30 3hniA1 LYS 83 HB2 0.01 0.15 0.14 -0.04 1.87 2.14 3hniA1 LYS 83 HB3 0.01 -0.16 0.09 -0.04 1.79 1.69 3hniA1 LYS 83 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.38 3hniA1 LYS 83 HG3 0.01 0.13 -0.19 -0.04 1.46 1.37 3hniA1 LYS 83 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 3hniA1 LYS 83 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 3hniA1 LYS 83 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3hniA1 LYS 83 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 3hniA1 VAL 84 H 0.01 0.43 -0.01 -0.55 8.24 8.12 3hniA1 VAL 84 HA 0.01 0.05 0.18 -0.75 4.13 3.62 3hniA1 VAL 84 HB 0.01 0.00 0.08 -0.04 2.12 2.16 3hniA1 VAL 84 HG13 0.01 0.03 -0.32 -0.04 0.97 0.66 3hniA1 VAL 84 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 3hniA1 LYS 85 H 0.01 0.15 0.00 -0.55 8.42 8.02 3hniA1 LYS 85 HA 0.01 0.16 0.39 -0.75 4.32 4.13 3hniA1 LYS 85 HB2 0.01 -0.05 0.07 -0.04 1.87 1.85 3hniA1 LYS 85 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 3hniA1 LYS 85 HG2 0.01 -0.04 0.08 -0.04 1.46 1.46 3hniA1 LYS 85 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 3hniA1 LYS 85 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 3hniA1 LYS 85 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 3hniA1 LYS 85 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 3hniA1 LYS 85 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 3hniA1 GLU 86 H 0.01 0.10 -0.32 -0.55 8.60 7.85 3hniA1 GLU 86 HA 0.01 0.08 0.43 -0.75 4.29 4.05 3hniA1 GLU 86 HB2 0.01 0.07 -0.04 -0.04 2.09 2.08 3hniA1 GLU 86 HB3 0.00 0.03 0.06 -0.04 1.99 2.05 3hniA1 GLU 86 HG2 0.01 -0.09 0.00 -0.04 2.34 2.22 3hniA1 GLU 86 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 3hniA1 ALA 87 H 0.01 0.50 -0.18 -0.55 8.40 8.19 3hniA1 ALA 87 HA 0.01 0.03 0.62 -0.75 4.34 4.25 3hniA1 ALA 87 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 3hniA1 GLN 88 H 0.01 0.57 -0.13 -0.55 8.47 8.37 3hniA1 GLN 88 HA 0.01 0.03 0.45 -0.75 4.36 4.10 3hniA1 GLN 88 HB2 0.01 0.07 0.18 -0.04 2.15 2.37 3hniA1 GLN 88 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 3hniA1 GLN 88 HG2 0.01 0.11 -0.02 -0.04 2.40 2.46 3hniA1 GLN 88 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.33 3hniA1 GLN 88 HE21 0.01 0.07 -0.01 -0.04 6.97 7.00 3hniA1 GLN 88 HE22 0.01 0.39 0.09 -0.04 7.69 8.14 3hniA1 ALA 89 H 0.01 0.43 -0.16 -0.55 8.40 8.13 3hniA1 ALA 89 HA 0.01 0.05 0.54 -0.75 4.34 4.18 3hniA1 ALA 89 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3hniA1 ALA 90 H 0.01 0.65 -0.03 -0.55 8.40 8.49 3hniA1 ALA 90 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 3hniA1 ALA 90 HB3 0.01 0.04 0.15 -0.04 1.41 1.57 3hniA1 ALA 91 H 0.01 0.46 -0.35 -0.55 8.40 7.97 3hniA1 ALA 91 HA 0.02 -0.01 0.50 -0.75 4.34 4.10 3hniA1 ALA 91 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 3hniA1 GLU 92 H 0.01 0.48 -0.09 -0.55 8.60 8.46 3hniA1 GLU 92 HA 0.01 0.03 0.55 -0.75 4.29 4.13 3hniA1 GLU 92 HB2 0.01 0.09 0.24 -0.04 2.09 2.38 3hniA1 GLU 92 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 3hniA1 GLU 92 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 3hniA1 GLU 92 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3hniA1 GLN 93 H 0.01 0.53 -0.21 -0.55 8.47 8.25 3hniA1 GLN 93 HA 0.01 0.02 0.43 -0.75 4.36 4.06 3hniA1 GLN 93 HB2 0.01 0.11 0.16 -0.04 2.15 2.39 3hniA1 GLN 93 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 3hniA1 GLN 93 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 3hniA1 GLN 93 HG3 0.01 0.13 0.05 -0.04 2.39 2.53 3hniA1 GLN 93 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3hniA1 GLN 93 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 3hniA1 LEU 94 H 0.01 0.48 -0.14 -0.55 8.37 8.18 3hniA1 LEU 94 HA 0.01 -0.00 0.49 -0.75 4.35 4.09 3hniA1 LEU 94 HB2 0.02 -0.07 0.15 -0.04 1.64 1.70 3hniA1 LEU 94 HB3 0.02 0.15 0.14 -0.04 1.64 1.91 3hniA1 LEU 94 HG 0.02 -0.07 -0.01 -0.04 1.64 1.55 3hniA1 LEU 94 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 3hniA1 LEU 94 HD23 0.02 0.08 -0.08 -0.04 0.89 0.87 3hniA1 LYS 95 H 0.01 0.43 -0.53 -0.55 8.42 7.77 3hniA1 LYS 95 HA 0.00 -0.01 0.50 -0.75 4.32 4.06 3hniA1 LYS 95 HB2 0.01 0.42 0.17 -0.04 1.87 2.43 3hniA1 LYS 95 HB3 0.01 -0.08 -0.03 -0.04 1.79 1.64 3hniA1 LYS 95 HG2 0.02 -0.09 0.07 -0.04 1.46 1.43 3hniA1 LYS 95 HG3 0.02 0.10 0.10 -0.04 1.46 1.63 3hniA1 LYS 95 HD2 0.01 0.09 0.10 -0.04 1.69 1.85 3hniA1 LYS 95 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 3hniA1 LYS 95 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 3hniA1 LYS 95 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 3hniA1 THR 96 H 0.00 0.54 -0.19 -0.55 8.28 8.08 3hniA1 THR 96 HA -0.00 0.02 0.42 -0.75 4.39 4.07 3hniA1 THR 96 HB 0.00 0.00 -0.00 -0.04 4.32 4.28 3hniA1 THR 96 HG23 0.00 -0.02 0.05 -0.04 1.22 1.21 3hniA1 THR 97 H -0.01 0.28 -0.24 -0.55 8.28 7.77 3hniA1 THR 97 HA -0.03 0.03 0.52 -0.75 4.39 4.15 3hniA1 THR 97 HB -0.02 0.08 0.10 -0.04 4.32 4.44 3hniA1 THR 97 HG23 -0.03 -0.03 0.01 -0.04 1.22 1.13 3hniA1 CYS 98 H -0.05 0.40 -0.01 -0.55 8.50 8.28 3hniA1 CYS 98 HA -0.24 0.01 0.42 -0.75 4.58 4.01 3hniA1 CYS 98 HB2 -0.05 0.15 0.18 -0.04 2.97 3.21 3hniA1 CYS 98 HB3 -0.08 -0.05 0.04 -0.04 2.97 2.84 3hniA1 ASN 99 H -0.07 0.68 -0.12 -0.55 8.53 8.48 3hniA1 ASN 99 HA -0.01 -0.00 0.39 -0.75 4.76 4.39 3hniA1 ASN 99 HB2 -0.01 0.08 0.12 -0.04 2.88 3.03 3hniA1 ASN 99 HB3 0.02 -0.04 0.01 -0.04 2.79 2.74 3hniA1 ASN 99 HD21 0.08 -0.01 -0.03 -0.04 7.03 7.04 3hniA1 ASN 99 HD22 0.12 -0.03 0.00 -0.04 7.74 7.78 3hniA1 ALA 100 H -0.05 0.60 -0.08 -0.55 8.40 8.33 3hniA1 ALA 100 HA -0.02 -0.00 0.41 -0.75 4.34 3.98 3hniA1 ALA 100 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 3hniA1 CYS 101 H -0.11 0.54 -0.17 -0.55 8.50 8.22 3hniA1 CYS 101 HA 0.09 0.04 0.47 -0.75 4.58 4.43 3hniA1 CYS 101 HB2 -0.19 0.00 0.11 -0.04 2.97 2.85 3hniA1 CYS 101 HB3 -0.23 0.12 0.11 -0.04 2.97 2.93 3hniA1 HIS 102 H -0.14 0.50 -0.08 -0.55 8.41 8.14 3hniA1 HIS 102 HA 0.09 -0.06 0.45 -0.75 4.63 4.35 3hniA1 HIS 102 HB2 0.02 0.09 0.16 -0.04 3.26 3.50 3hniA1 HIS 102 HB3 0.03 -0.05 0.02 -0.04 3.20 3.16 3hniA1 HIS 102 HD2 0.09 -0.06 -0.09 -0.04 6.97 6.87 3hniA1 HIS 102 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 3hniA1 GLN 103 H 0.06 0.67 -0.11 -0.55 8.47 8.55 3hniA1 GLN 103 HA 0.03 -0.01 0.36 -0.75 4.36 3.98 3hniA1 GLN 103 HB2 -0.00 0.17 0.18 -0.04 2.15 2.46 3hniA1 GLN 103 HB3 -0.03 -0.03 -0.03 -0.04 2.02 1.90 3hniA1 GLN 103 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.31 3hniA1 GLN 103 HG3 0.01 -0.03 0.05 -0.04 2.39 2.38 3hniA1 GLN 103 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.85 3hniA1 GLN 103 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 3hniA1 LYS 104 H -0.06 0.28 -0.41 -0.55 8.42 7.68 3hniA1 LYS 104 HA -0.22 0.08 0.60 -0.75 4.32 4.02 3hniA1 LYS 104 HB2 -0.30 0.14 0.16 -0.04 1.87 1.84 3hniA1 LYS 104 HB3 -1.47 -0.04 -0.06 -0.04 1.79 0.18 3hniA1 LYS 104 HG2 -0.25 -0.01 0.02 -0.04 1.46 1.18 3hniA1 LYS 104 HG3 -0.17 0.00 -0.00 -0.04 1.46 1.25 3hniA1 LYS 104 HD2 -0.37 0.01 -0.04 -0.04 1.69 1.25 3hniA1 LYS 104 HD3 -0.49 -0.02 -0.02 -0.04 1.68 1.10 3hniA1 LYS 104 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.83 3hniA1 LYS 104 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 3hniA1 TYR 105 H 0.08 0.39 0.05 -0.55 8.29 8.26 3hniA1 TYR 105 HA 0.02 0.18 0.80 -0.75 4.56 4.80 3hniA1 TYR 105 HB2 0.26 0.12 0.02 -0.04 3.06 3.43 3hniA1 TYR 105 HB3 0.07 -0.12 0.04 -0.04 2.98 2.93 3hniA1 TYR 105 HD2 0.05 0.03 -0.01 -0.04 7.15 7.18 3hniA1 TYR 105 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.73 3hniA1 ARG 106 H 0.14 0.53 0.08 -0.55 8.46 8.66 3hniA1 ARG 106 HA 0.09 0.10 0.55 -0.75 4.34 4.33 3hniA1 ARG 106 HB2 0.17 -0.05 0.06 -0.04 1.90 2.04 3hniA1 ARG 106 HB3 0.06 0.17 0.16 -0.04 1.80 2.15 3hniA1 ARG 106 HG2 -0.04 -0.01 0.05 -0.04 1.67 1.63 3hniA1 ARG 106 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.55 3hniA1 ARG 106 HD2 -0.57 -0.02 0.02 -0.04 3.22 2.62 3hniA1 ARG 106 HD3 -0.14 0.02 0.00 -0.04 3.22 3.06