============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 29 1.040 10.993 9.802 36.897 -99.200 -91.000 TRP6 29 1.020 11.931 11.927 36.460 -99.200 -91.000 TYR 37 0.840 6.810 10.660 34.806 -99.200 -91.000 PHE 51 1.000 13.188 8.756 23.130 -99.200 -91.000 TYR 64 0.840 3.557 21.605 32.619 -99.200 -91.000 TRP 84 1.040 12.473 13.289 10.898 -99.200 -91.000 TRP6 84 1.020 14.663 12.467 10.657 -99.200 -91.000 TRP 97 1.040 5.803 15.921 19.209 -99.200 -91.000 TRP6 97 1.020 5.099 13.753 19.761 -99.200 -91.000 HIS 99 0.900 9.312 13.528 16.578 -99.200 -91.000 TYR 103 0.840 20.336 18.470 24.883 -99.200 -91.000 PHE 106 1.000 12.153 22.056 29.394 -99.200 -91.000 HIS 113 0.900 13.711 41.001 32.454 -99.200 -91.000 HIS 114 0.900 14.705 45.150 33.516 -99.200 -91.000 HIS 115 0.900 21.086 43.961 38.211 -99.200 -91.000 HIS 116 0.900 13.455 42.279 40.091 -99.200 -91.000 HIS 117 0.900 19.695 37.287 40.601 -99.200 -91.000 HIS 118 0.900 12.862 34.104 36.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xhjA1 SER 1 HA 0.01 -0.08 0.10 -0.75 4.49 3.76 2xhjA1 SER 1 HB2 0.01 -0.14 -0.26 -0.04 3.95 3.53 2xhjA1 SER 1 HB3 0.01 -0.03 -0.10 -0.04 3.93 3.77 2xhjA1 ASN 2 H 0.02 0.61 0.23 -0.55 8.53 8.84 2xhjA1 ASN 2 HA 0.02 0.12 0.81 -0.75 4.76 4.96 2xhjA1 ASN 2 HB2 0.02 0.03 0.16 -0.04 2.88 3.05 2xhjA1 ASN 2 HB3 0.02 -0.01 0.04 -0.04 2.79 2.81 2xhjA1 ASN 2 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 2xhjA1 ASN 2 HD22 0.01 0.17 -0.03 -0.04 7.74 7.85 2xhjA1 SER 3 H 0.02 0.16 0.26 -0.55 8.46 8.35 2xhjA1 SER 3 HA 0.03 0.21 1.05 -0.75 4.49 5.03 2xhjA1 SER 3 HB2 0.02 0.03 0.01 -0.04 3.95 3.98 2xhjA1 SER 3 HB3 0.02 0.07 0.03 -0.04 3.93 4.02 2xhjA1 ILE 4 H 0.05 0.80 0.39 -0.55 8.25 8.95 2xhjA1 ILE 4 HA 0.02 0.43 1.11 -0.75 4.18 4.98 2xhjA1 ILE 4 HB 0.07 -0.06 0.02 -0.04 1.89 1.88 2xhjA1 ILE 4 HG12 0.02 0.08 -0.11 -0.04 1.49 1.44 2xhjA1 ILE 4 HG13 0.03 -0.10 -0.55 -0.04 1.21 0.55 2xhjA1 ILE 4 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 2xhjA1 ILE 4 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 2xhjA1 THR 5 H -0.00 0.61 0.36 -0.55 8.28 8.70 2xhjA1 THR 5 HA -0.03 0.30 1.02 -0.75 4.39 4.94 2xhjA1 THR 5 HB 0.02 -0.10 0.08 -0.04 4.32 4.28 2xhjA1 THR 5 HG23 -0.06 -0.00 -0.25 -0.04 1.22 0.87 2xhjA1 VAL 6 H -0.17 0.90 0.39 -0.55 8.24 8.81 2xhjA1 VAL 6 HA -0.17 0.15 0.98 -0.75 4.13 4.34 2xhjA1 VAL 6 HB -0.31 0.01 0.10 -0.04 2.12 1.87 2xhjA1 VAL 6 HG13 -0.11 -0.00 -0.20 -0.04 0.97 0.61 2xhjA1 VAL 6 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 2xhjA1 ARG 7 H -0.28 0.65 0.34 -0.55 8.46 8.61 2xhjA1 ARG 7 HA -0.22 0.47 1.07 -0.75 4.34 4.91 2xhjA1 ARG 7 HB2 -0.58 -0.05 -0.05 -0.04 1.90 1.18 2xhjA1 ARG 7 HB3 -0.99 -0.17 0.23 -0.04 1.80 0.83 2xhjA1 ARG 7 HG2 -0.37 -0.05 -0.18 -0.04 1.67 1.02 2xhjA1 ARG 7 HG3 -0.28 0.18 -0.17 -0.04 1.67 1.35 2xhjA1 ARG 7 HD2 -0.29 -0.02 -0.09 -0.04 3.22 2.78 2xhjA1 ARG 7 HD3 -0.68 -0.08 -0.06 -0.04 3.22 2.36 2xhjA1 ALA 8 H -0.06 0.77 0.29 -0.55 8.40 8.86 2xhjA1 ALA 8 HA -0.18 0.08 0.91 -0.75 4.34 4.40 2xhjA1 ALA 8 HB3 -0.14 -0.03 -0.13 -0.04 1.41 1.08 2xhjA1 ARG 9 H -0.18 0.60 0.35 -0.55 8.46 8.68 2xhjA1 ARG 9 HA -0.04 0.21 0.66 -0.75 4.34 4.41 2xhjA1 ARG 9 HB2 -0.06 0.11 -0.10 -0.04 1.90 1.81 2xhjA1 ARG 9 HB3 -0.08 0.05 -0.29 -0.04 1.80 1.44 2xhjA1 ARG 9 HG2 -0.20 -0.01 -0.06 -0.04 1.67 1.36 2xhjA1 ARG 9 HG3 -0.17 -0.11 -0.23 -0.04 1.67 1.11 2xhjA1 ARG 9 HD2 -0.08 -0.05 -0.10 -0.04 3.22 2.95 2xhjA1 ARG 9 HD3 -0.13 -0.09 -0.10 -0.04 3.22 2.86 2xhjA1 GLY 10 H -0.03 0.82 0.31 -0.55 8.43 8.98 2xhjA1 GLY 10 HA2 -0.10 0.28 1.08 -0.51 4.01 4.76 2xhjA1 GLY 10 HA3 -0.04 -0.17 0.34 -0.51 4.01 3.63 2xhjA1 VAL 11 H 0.03 0.41 0.36 -0.55 8.24 8.50 2xhjA1 VAL 11 HA 0.08 0.20 0.72 -0.75 4.13 4.38 2xhjA1 VAL 11 HB 0.11 0.03 0.11 -0.04 2.12 2.33 2xhjA1 VAL 11 HG13 0.31 0.03 -0.07 -0.04 0.97 1.19 2xhjA1 VAL 11 HG23 0.09 -0.04 0.06 -0.04 0.95 1.01 2xhjA1 ASN 12 H 0.04 -0.12 0.09 -0.55 8.53 8.00 2xhjA1 ASN 12 HA 0.03 0.34 0.97 -0.75 4.76 5.35 2xhjA1 ASN 12 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 2xhjA1 ASN 12 HB3 0.04 0.16 -0.04 -0.04 2.79 2.91 2xhjA1 ASN 12 HD21 0.05 0.03 -0.14 -0.04 7.03 6.93 2xhjA1 ASN 12 HD22 0.04 0.03 -0.04 -0.04 7.74 7.73 2xhjA1 GLY 13 H 0.03 -0.04 -0.17 -0.55 8.43 7.70 2xhjA1 GLY 13 HA2 0.03 0.10 0.07 -0.51 4.01 3.70 2xhjA1 GLY 13 HA3 0.03 0.13 0.36 -0.51 4.01 4.02 2xhjA1 GLN 14 H 0.05 -0.07 -0.33 -0.55 8.47 7.57 2xhjA1 GLN 14 HA 0.05 0.25 0.77 -0.75 4.36 4.67 2xhjA1 GLN 14 HB2 0.07 -0.07 -0.07 -0.04 2.15 2.03 2xhjA1 GLN 14 HB3 0.06 0.02 0.05 -0.04 2.02 2.11 2xhjA1 GLN 14 HG2 0.04 0.03 -0.04 -0.04 2.40 2.38 2xhjA1 GLN 14 HG3 0.04 0.09 -0.20 -0.04 2.39 2.28 2xhjA1 GLN 14 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 2xhjA1 GLN 14 HE22 0.03 0.03 -0.03 -0.04 7.69 7.67 2xhjA1 GLU 15 H 0.05 -0.11 -0.10 -0.55 8.60 7.90 2xhjA1 GLU 15 HA 0.24 0.10 0.22 -0.75 4.29 4.09 2xhjA1 GLU 15 HB2 -0.04 -0.02 0.01 -0.04 2.09 2.00 2xhjA1 GLU 15 HB3 -0.08 0.06 -0.16 -0.04 1.99 1.77 2xhjA1 GLU 15 HG2 -0.30 0.11 -0.18 -0.04 2.34 1.94 2xhjA1 GLU 15 HG3 0.12 0.07 -0.07 -0.04 2.34 2.41 2xhjA1 SER 16 H 0.27 0.09 0.19 -0.55 8.46 8.47 2xhjA1 SER 16 HA 0.09 0.34 1.07 -0.75 4.49 5.23 2xhjA1 SER 16 HB2 0.07 0.09 -0.04 -0.04 3.95 4.04 2xhjA1 SER 16 HB3 0.10 -0.13 0.07 -0.04 3.93 3.93 2xhjA1 VAL 17 H 0.11 0.70 0.33 -0.55 8.24 8.83 2xhjA1 VAL 17 HA 0.17 0.32 1.16 -0.75 4.13 5.02 2xhjA1 VAL 17 HB 0.13 0.00 -0.10 -0.04 2.12 2.11 2xhjA1 VAL 17 HG13 0.05 -0.03 -0.31 -0.04 0.97 0.64 2xhjA1 VAL 17 HG23 0.10 0.01 -0.18 -0.04 0.95 0.83 2xhjA1 SER 18 H 0.11 0.64 0.35 -0.55 8.46 9.01 2xhjA1 SER 18 HA -0.07 0.25 1.13 -0.75 4.49 5.04 2xhjA1 SER 18 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 2xhjA1 SER 18 HB3 -0.04 0.03 -0.10 -0.04 3.93 3.79 2xhjA1 LEU 19 H -0.09 0.55 0.26 -0.55 8.37 8.55 2xhjA1 LEU 19 HA 0.11 0.25 0.94 -0.75 4.35 4.90 2xhjA1 LEU 19 HB2 0.37 0.01 0.02 -0.04 1.64 2.01 2xhjA1 LEU 19 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 2xhjA1 LEU 19 HG 0.06 -0.04 -0.32 -0.04 1.64 1.29 2xhjA1 LEU 19 HD13 0.08 0.05 -0.08 -0.04 0.93 0.93 2xhjA1 LEU 19 HD23 0.18 -0.00 -0.16 -0.04 0.89 0.87 2xhjA1 GLN 20 H 0.04 0.76 0.31 -0.55 8.47 9.03 2xhjA1 GLN 20 HA -0.02 0.32 0.95 -0.75 4.36 4.85 2xhjA1 GLN 20 HB2 -0.05 -0.06 -0.03 -0.04 2.15 1.96 2xhjA1 GLN 20 HB3 -0.04 -0.05 -0.30 -0.04 2.02 1.59 2xhjA1 GLN 20 HG2 -0.03 0.02 -0.36 -0.04 2.40 1.99 2xhjA1 GLN 20 HG3 -0.00 0.01 -0.49 -0.04 2.39 1.87 2xhjA1 GLN 20 HE21 0.00 0.01 -0.15 -0.04 6.97 6.79 2xhjA1 GLN 20 HE22 -0.01 -0.00 -0.18 -0.04 7.69 7.46 2xhjA1 VAL 21 H -0.02 0.69 0.20 -0.55 8.24 8.57 2xhjA1 VAL 21 HA 0.00 0.40 0.70 -0.75 4.13 4.47 2xhjA1 VAL 21 HB -0.00 -0.03 -0.01 -0.04 2.12 2.03 2xhjA1 VAL 21 HG13 0.01 0.04 -0.41 -0.04 0.97 0.57 2xhjA1 VAL 21 HG23 0.02 0.01 -0.32 -0.04 0.95 0.63 2xhjA1 GLY 22 H -0.01 0.59 -0.08 -0.55 8.43 8.39 2xhjA1 GLY 22 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 2xhjA1 GLY 22 HA3 -0.01 0.02 0.47 -0.51 4.01 3.98 2xhjA1 GLY 23 H -0.04 0.08 -0.54 -0.55 8.43 7.39 2xhjA1 GLY 23 HA2 -0.05 -0.00 0.15 -0.51 4.01 3.59 2xhjA1 GLY 23 HA3 -0.03 0.17 0.45 -0.51 4.01 4.08 2xhjA1 THR 24 H -0.02 0.43 -0.42 -0.55 8.28 7.71 2xhjA1 THR 24 HA -0.03 0.16 0.76 -0.75 4.39 4.52 2xhjA1 THR 24 HB -0.02 0.02 0.08 -0.04 4.32 4.36 2xhjA1 THR 24 HG23 -0.03 0.01 -0.20 -0.04 1.22 0.96 2xhjA1 THR 25 H -0.04 0.20 0.11 -0.55 8.28 8.00 2xhjA1 THR 25 HA -0.05 0.12 0.74 -0.75 4.39 4.45 2xhjA1 THR 25 HB -0.06 0.01 0.10 -0.04 4.32 4.32 2xhjA1 THR 25 HG23 -0.11 0.00 -0.24 -0.04 1.22 0.83 2xhjA1 VAL 26 H -0.07 0.68 0.43 -0.55 8.24 8.74 2xhjA1 VAL 26 HA -0.06 0.08 0.58 -0.75 4.13 3.97 2xhjA1 VAL 26 HB -0.03 0.06 0.04 -0.04 2.12 2.14 2xhjA1 VAL 26 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.75 2xhjA1 VAL 26 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 2xhjA1 GLN 27 H -0.22 0.35 0.25 -0.55 8.47 8.30 2xhjA1 GLN 27 HA -0.38 0.15 0.58 -0.75 4.36 3.95 2xhjA1 GLN 27 HB2 -0.30 0.11 -0.23 -0.04 2.15 1.69 2xhjA1 GLN 27 HB3 -0.79 -0.10 -0.10 -0.04 2.02 0.99 2xhjA1 GLN 27 HG2 -0.51 0.04 -0.07 -0.04 2.40 1.82 2xhjA1 GLN 27 HG3 -2.30 0.01 -0.17 -0.04 2.39 -0.11 2xhjA1 GLN 27 HE21 -0.10 -0.01 0.10 -0.04 6.97 6.91 2xhjA1 GLN 27 HE22 -0.05 -0.00 0.09 -0.04 7.69 7.69 2xhjA1 THR 28 H -0.69 0.33 0.18 -0.55 8.28 7.56 2xhjA1 THR 28 HA -0.33 0.23 0.99 -0.75 4.39 4.53 2xhjA1 THR 28 HB -0.21 -0.00 0.04 -0.04 4.32 4.11 2xhjA1 THR 28 HG23 -0.06 0.00 -0.20 -0.04 1.22 0.92 2xhjA1 TRP 29 H 0.06 0.69 0.34 -0.55 7.97 8.52 2xhjA1 TRP 29 HA -0.04 0.14 0.83 -0.75 4.62 4.80 2xhjA1 TRP 29 HB2 -0.41 -0.06 -0.08 -0.04 3.23 2.65 2xhjA1 TRP 29 HB3 -0.24 0.13 -0.08 -0.04 3.23 3.01 2xhjA1 TRP 29 HD1 0.11 0.04 0.03 -0.04 7.22 7.35 2xhjA1 TRP 29 HE1 0.10 0.04 -0.01 -0.04 10.20 10.29 2xhjA1 TRP 29 HE3 -0.19 0.03 -0.19 -0.04 7.59 7.20 2xhjA1 TRP 29 HZ2 0.05 0.16 -0.36 -0.04 7.44 7.25 2xhjA1 TRP 29 HZ3 -0.05 -0.05 -0.20 -0.04 7.13 6.79 2xhjA1 TRP 29 HH2 0.00 -0.01 -0.24 -0.04 7.19 6.91 2xhjA1 THR 30 H 0.15 0.16 0.13 -0.55 8.28 8.17 2xhjA1 THR 30 HA 0.07 0.19 0.91 -0.75 4.39 4.81 2xhjA1 THR 30 HB 0.08 -0.05 0.11 -0.04 4.32 4.43 2xhjA1 THR 30 HG23 0.06 0.07 -0.18 -0.04 1.22 1.13 2xhjA1 LEU 31 H 0.02 0.59 0.19 -0.55 8.37 8.62 2xhjA1 LEU 31 HA 0.01 0.12 0.49 -0.75 4.35 4.21 2xhjA1 LEU 31 HB2 -0.03 -0.14 -0.01 -0.04 1.64 1.42 2xhjA1 LEU 31 HB3 -0.03 0.10 0.06 -0.04 1.64 1.73 2xhjA1 LEU 31 HG -0.09 0.01 -0.18 -0.04 1.64 1.35 2xhjA1 LEU 31 HD13 -0.13 -0.05 -0.36 -0.04 0.93 0.35 2xhjA1 LEU 31 HD23 -0.45 0.04 -0.25 -0.04 0.89 0.19 2xhjA1 THR 32 H 0.11 0.22 0.24 -0.55 8.28 8.30 2xhjA1 THR 32 HA 0.04 0.23 0.84 -0.75 4.39 4.74 2xhjA1 THR 32 HB 0.02 -0.11 0.23 -0.04 4.32 4.41 2xhjA1 THR 32 HG23 0.06 0.04 0.02 -0.04 1.22 1.29 2xhjA1 THR 33 H 0.01 0.17 0.13 -0.55 8.28 8.05 2xhjA1 THR 33 HA 0.00 0.44 0.66 -0.75 4.39 4.74 2xhjA1 THR 33 HB 0.02 0.06 0.14 -0.04 4.32 4.50 2xhjA1 THR 33 HG23 0.02 -0.02 -0.29 -0.04 1.22 0.89 2xhjA1 ALA 34 H -0.00 -0.02 -0.27 -0.55 8.40 7.56 2xhjA1 ALA 34 HA -0.03 0.21 0.61 -0.75 4.34 4.39 2xhjA1 ALA 34 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 2xhjA1 GLN 36 HA -0.21 -0.14 0.24 -0.75 4.36 3.49 2xhjA1 GLN 36 HB2 -0.17 -0.05 -0.49 -0.04 2.15 1.40 2xhjA1 GLN 36 HB3 -0.22 0.04 0.24 -0.04 2.02 2.04 2xhjA1 GLN 36 HG2 -0.54 -0.03 -0.04 -0.04 2.40 1.74 2xhjA1 GLN 36 HG3 -0.91 0.17 -0.20 -0.04 2.39 1.40 2xhjA1 GLN 36 HE21 -0.19 -0.03 0.06 -0.04 6.97 6.76 2xhjA1 GLN 36 HE22 -0.36 0.24 0.15 -0.04 7.69 7.69 2xhjA1 ASP 37 H -0.29 0.06 0.13 -0.55 8.40 7.75 2xhjA1 ASP 37 HA -0.27 0.21 0.91 -0.75 4.63 4.72 2xhjA1 ASP 37 HB2 -0.20 -0.02 0.11 -0.04 2.71 2.56 2xhjA1 ASP 37 HB3 -0.17 -0.02 -0.11 -0.04 2.70 2.37 2xhjA1 TYR 38 H -0.25 0.67 0.36 -0.55 8.29 8.52 2xhjA1 TYR 38 HA -0.47 0.14 0.88 -0.75 4.56 4.35 2xhjA1 TYR 38 HB2 -1.27 -0.04 0.14 -0.04 3.06 1.86 2xhjA1 TYR 38 HB3 -2.58 -0.01 -0.02 -0.04 2.98 0.32 2xhjA1 TYR 38 HD2 -0.75 0.07 -0.01 -0.04 7.15 6.42 2xhjA1 TYR 38 HE2 -0.18 0.16 0.02 -0.04 6.85 6.81 2xhjA1 THR 39 H -0.00 0.22 0.19 -0.55 8.28 8.14 2xhjA1 THR 39 HA 0.05 0.31 1.33 -0.75 4.39 5.33 2xhjA1 THR 39 HB 0.05 0.03 -0.00 -0.04 4.32 4.36 2xhjA1 THR 39 HG23 -0.04 -0.02 -0.20 -0.04 1.22 0.92 2xhjA1 ALA 40 H 0.15 0.76 0.47 -0.55 8.40 9.23 2xhjA1 ALA 40 HA 0.16 0.14 0.73 -0.75 4.34 4.62 2xhjA1 ALA 40 HB3 0.22 0.02 -0.06 -0.04 1.41 1.55 2xhjA1 SER 41 H 0.06 0.24 0.23 -0.55 8.46 8.45 2xhjA1 SER 41 HA 0.04 0.00 1.00 -0.75 4.49 4.78 2xhjA1 SER 41 HB2 0.03 0.04 -0.03 -0.04 3.95 3.94 2xhjA1 SER 41 HB3 0.04 0.00 -0.05 -0.04 3.93 3.87 2xhjA1 THR 42 H 0.02 0.74 0.33 -0.55 8.28 8.82 2xhjA1 THR 42 HA 0.01 0.12 0.65 -0.75 4.39 4.41 2xhjA1 THR 42 HB 0.01 0.15 -0.17 -0.04 4.32 4.26 2xhjA1 THR 42 HG23 0.02 0.05 -0.14 -0.04 1.22 1.11 2xhjA1 SER 43 H 0.00 0.17 0.18 -0.55 8.46 8.27 2xhjA1 SER 43 HA 0.01 0.00 0.84 -0.75 4.49 4.59 2xhjA1 SER 43 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 2xhjA1 SER 43 HB3 0.00 0.00 0.13 -0.04 3.93 4.02 2xhjA1 LEU 44 H 0.00 -0.01 -0.13 -0.55 8.37 7.70 2xhjA1 LEU 44 HA 0.00 0.09 0.42 -0.75 4.35 4.10 2xhjA1 LEU 44 HB2 0.00 0.02 -0.00 -0.04 1.64 1.61 2xhjA1 LEU 44 HB3 -0.00 -0.07 -0.04 -0.04 1.64 1.49 2xhjA1 LEU 44 HG -0.00 -0.08 0.05 -0.04 1.64 1.56 2xhjA1 LEU 44 HD13 -0.01 0.05 -0.01 -0.04 0.93 0.93 2xhjA1 LEU 44 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 2xhjA1 THR 45 H 0.00 0.05 0.16 -0.55 8.28 7.95 2xhjA1 THR 45 HA 0.01 0.30 0.98 -0.75 4.39 4.93 2xhjA1 THR 45 HB 0.01 -0.07 0.18 -0.04 4.32 4.39 2xhjA1 THR 45 HG23 0.01 0.06 -0.11 -0.04 1.22 1.14 2xhjA1 GLY 46 H 0.00 -0.02 -0.01 -0.55 8.43 7.86 2xhjA1 GLY 46 HA2 0.01 0.12 0.42 -0.51 4.01 4.05 2xhjA1 GLY 46 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 2xhjA1 GLU 47 H 0.00 0.12 0.15 -0.55 8.60 8.33 2xhjA1 GLU 47 HA 0.03 0.10 0.16 -0.75 4.29 3.83 2xhjA1 GLU 47 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 2xhjA1 GLU 47 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 2xhjA1 GLU 47 HG2 0.01 0.08 -0.62 -0.04 2.34 1.77 2xhjA1 GLU 47 HG3 0.04 -0.06 -0.13 -0.04 2.34 2.15 2xhjA1 ILE 48 H 0.07 0.66 0.12 -0.55 8.25 8.54 2xhjA1 ILE 48 HA 0.05 0.24 0.84 -0.75 4.18 4.55 2xhjA1 ILE 48 HB 0.16 -0.02 0.04 -0.04 1.89 2.04 2xhjA1 ILE 48 HG12 0.04 -0.06 -0.10 -0.04 1.49 1.33 2xhjA1 ILE 48 HG13 0.05 0.05 -0.06 -0.04 1.21 1.21 2xhjA1 ILE 48 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.71 2xhjA1 ILE 48 HD13 0.05 0.02 -0.16 -0.04 0.88 0.75 2xhjA1 ARG 49 H 0.04 0.79 0.35 -0.55 8.46 9.09 2xhjA1 ARG 49 HA 0.20 0.28 0.96 -0.75 4.34 5.02 2xhjA1 ARG 49 HB2 -0.11 -0.06 -0.02 -0.04 1.90 1.67 2xhjA1 ARG 49 HB3 -0.11 0.01 -0.17 -0.04 1.80 1.50 2xhjA1 ARG 49 HG2 -0.20 0.02 -0.21 -0.04 1.67 1.24 2xhjA1 ARG 49 HG3 -0.15 -0.04 -0.43 -0.04 1.67 1.00 2xhjA1 ARG 49 HD2 -0.47 -0.02 -0.18 -0.04 3.22 2.51 2xhjA1 ARG 49 HD3 -1.86 0.01 -0.20 -0.04 3.22 1.14 2xhjA1 VAL 50 H 0.34 0.59 0.27 -0.55 8.24 8.89 2xhjA1 VAL 50 HA 0.16 0.26 0.89 -0.75 4.13 4.69 2xhjA1 VAL 50 HB 0.33 -0.03 0.17 -0.04 2.12 2.55 2xhjA1 VAL 50 HG13 0.11 -0.00 -0.20 -0.04 0.97 0.84 2xhjA1 VAL 50 HG23 0.03 0.00 -0.12 -0.04 0.95 0.83 2xhjA1 ALA 51 H 0.14 0.66 0.23 -0.55 8.40 8.89 2xhjA1 ALA 51 HA 0.24 0.24 0.87 -0.75 4.34 4.94 2xhjA1 ALA 51 HB3 0.11 -0.01 -0.10 -0.04 1.41 1.37 2xhjA1 PHE 52 H 0.29 0.64 0.38 -0.55 8.34 9.10 2xhjA1 PHE 52 HA 0.06 0.21 0.88 -0.75 4.62 5.01 2xhjA1 PHE 52 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 2xhjA1 PHE 52 HB3 0.07 0.05 0.15 -0.04 3.06 3.30 2xhjA1 PHE 52 HD2 0.06 0.19 -0.21 -0.04 7.28 7.28 2xhjA1 PHE 52 HE2 0.07 0.15 -0.23 -0.04 7.38 7.32 2xhjA1 PHE 52 HZ 0.06 0.02 -0.34 -0.04 7.32 7.02 2xhjA1 THR 53 H 0.15 0.46 0.26 -0.55 8.28 8.59 2xhjA1 THR 53 HA -0.09 0.21 0.89 -0.75 4.39 4.64 2xhjA1 THR 53 HB -0.02 0.02 0.04 -0.04 4.32 4.32 2xhjA1 THR 53 HG23 0.04 0.01 -0.28 -0.04 1.22 0.96 2xhjA1 ASN 54 H -0.36 0.05 0.02 -0.55 8.53 7.69 2xhjA1 ASN 54 HA -0.13 0.31 0.95 -0.75 4.76 5.14 2xhjA1 ASN 54 HB2 -0.00 0.08 0.11 -0.04 2.88 3.02 2xhjA1 ASN 54 HB3 -0.01 0.02 -0.14 -0.04 2.79 2.63 2xhjA1 ASN 54 HD21 0.11 0.39 0.13 -0.04 7.03 7.63 2xhjA1 ASN 54 HD22 0.06 0.03 0.03 -0.04 7.74 7.82 2xhjA1 ASP 55 H -0.55 0.08 -0.20 -0.55 8.40 7.18 2xhjA1 ASP 55 HA -0.08 0.03 0.34 -0.75 4.63 4.16 2xhjA1 ASP 55 HB2 -0.46 -0.06 -0.03 -0.04 2.71 2.13 2xhjA1 ASP 55 HB3 -0.17 -0.02 0.08 -0.04 2.70 2.55 2xhjA1 ALA 56 H 0.10 0.30 0.28 -0.55 8.40 8.53 2xhjA1 ALA 56 HA -0.00 0.07 0.32 -0.75 4.34 3.98 2xhjA1 ALA 56 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2xhjA1 THR 57 H 0.00 0.15 0.13 -0.55 8.28 8.02 2xhjA1 THR 57 HA -0.01 0.01 0.52 -0.75 4.39 4.16 2xhjA1 THR 57 HB 0.00 0.02 0.14 -0.04 4.32 4.44 2xhjA1 THR 57 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.10 2xhjA1 GLY 58 H 0.01 0.15 0.23 -0.55 8.43 8.27 2xhjA1 GLY 58 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2xhjA1 GLY 58 HA3 0.03 0.13 0.44 -0.51 4.01 4.10 2xhjA1 ARG 59 H 0.09 0.48 -0.19 -0.55 8.46 8.30 2xhjA1 ARG 59 HA 0.10 -0.05 0.74 -0.75 4.34 4.39 2xhjA1 ARG 59 HB2 0.26 -0.08 0.14 -0.04 1.90 2.18 2xhjA1 ARG 59 HB3 0.35 -0.07 -0.09 -0.04 1.80 1.95 2xhjA1 ARG 59 HG2 0.11 -0.12 -0.18 -0.04 1.67 1.43 2xhjA1 ARG 59 HG3 0.09 0.15 -0.29 -0.04 1.67 1.58 2xhjA1 ARG 59 HD2 0.12 0.12 -0.08 -0.04 3.22 3.34 2xhjA1 ARG 59 HD3 0.19 -0.08 -0.22 -0.04 3.22 3.06 2xhjA1 ASP 60 H 0.04 0.08 0.33 -0.55 8.40 8.31 2xhjA1 ASP 60 HA 0.04 0.27 0.67 -0.75 4.63 4.85 2xhjA1 ASP 60 HB2 0.30 -0.07 -0.07 -0.04 2.71 2.83 2xhjA1 ASP 60 HB3 0.40 0.03 0.00 -0.04 2.70 3.09 2xhjA1 VAL 61 H -0.17 0.79 0.32 -0.55 8.24 8.63 2xhjA1 VAL 61 HA -0.24 0.28 1.11 -0.75 4.13 4.52 2xhjA1 VAL 61 HB -0.38 -0.01 0.08 -0.04 2.12 1.77 2xhjA1 VAL 61 HG13 -0.18 0.02 -0.25 -0.04 0.97 0.51 2xhjA1 VAL 61 HG23 -0.89 -0.02 -0.23 -0.04 0.95 -0.22 2xhjA1 GLN 62 H -0.34 0.74 0.30 -0.55 8.47 8.63 2xhjA1 GLN 62 HA -0.84 0.22 0.88 -0.75 4.36 3.87 2xhjA1 GLN 62 HB2 -1.85 -0.03 -0.14 -0.04 2.15 0.08 2xhjA1 GLN 62 HB3 -0.60 0.01 0.04 -0.04 2.02 1.43 2xhjA1 GLN 62 HG2 -0.59 0.04 -0.28 -0.04 2.40 1.52 2xhjA1 GLN 62 HG3 -1.55 -0.06 -0.12 -0.04 2.39 0.62 2xhjA1 GLN 62 HE21 -0.04 0.01 -0.07 -0.04 6.97 6.84 2xhjA1 GLN 62 HE22 -0.28 -0.03 -0.08 -0.04 7.69 7.26 2xhjA1 VAL 63 H -0.31 0.80 0.28 -0.55 8.24 8.45 2xhjA1 VAL 63 HA -0.17 0.19 1.11 -0.75 4.13 4.50 2xhjA1 VAL 63 HB 0.03 0.01 0.09 -0.04 2.12 2.21 2xhjA1 VAL 63 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.84 2xhjA1 VAL 63 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.72 2xhjA1 ASP 64 H -0.22 0.70 0.34 -0.55 8.40 8.67 2xhjA1 ASP 64 HA -0.08 0.04 0.65 -0.75 4.63 4.48 2xhjA1 ASP 64 HB2 -0.25 0.05 0.03 -0.04 2.71 2.50 2xhjA1 ASP 64 HB3 -0.60 0.01 0.14 -0.04 2.70 2.21 2xhjA1 TYR 65 H -0.29 0.42 0.33 -0.55 8.29 8.19 2xhjA1 TYR 65 HA 0.12 0.06 0.67 -0.75 4.56 4.65 2xhjA1 TYR 65 HB2 0.00 0.16 -0.04 -0.04 3.06 3.14 2xhjA1 TYR 65 HB3 0.02 0.02 -0.14 -0.04 2.98 2.84 2xhjA1 TYR 65 HD2 -0.05 0.02 -0.45 -0.04 7.15 6.63 2xhjA1 TYR 65 HE2 -0.05 0.01 -0.16 -0.04 6.85 6.60 2xhjA1 ILE 66 H -0.01 0.58 0.34 -0.55 8.25 8.61 2xhjA1 ILE 66 HA -0.07 0.29 0.94 -0.75 4.18 4.59 2xhjA1 ILE 66 HB -0.25 0.09 0.12 -0.04 1.89 1.81 2xhjA1 ILE 66 HG12 -0.67 0.01 0.04 -0.04 1.49 0.83 2xhjA1 ILE 66 HG13 -0.16 -0.00 -0.31 -0.04 1.21 0.70 2xhjA1 ILE 66 HG23 -0.91 -0.03 -0.12 -0.04 0.93 -0.17 2xhjA1 ILE 66 HD13 -0.26 0.01 -0.12 -0.04 0.88 0.46 2xhjA1 VAL 67 H 0.00 0.63 0.35 -0.55 8.24 8.67 2xhjA1 VAL 67 HA -0.01 0.33 0.71 -0.75 4.13 4.41 2xhjA1 VAL 67 HB 0.02 -0.09 0.03 -0.04 2.12 2.04 2xhjA1 VAL 67 HG13 -0.02 -0.04 -0.41 -0.04 0.97 0.46 2xhjA1 VAL 67 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 2xhjA1 VAL 68 H 0.01 0.76 0.18 -0.55 8.24 8.63 2xhjA1 VAL 68 HA 0.01 0.29 1.08 -0.75 4.13 4.76 2xhjA1 VAL 68 HB 0.03 0.07 0.17 -0.04 2.12 2.35 2xhjA1 VAL 68 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 2xhjA1 VAL 68 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.75 2xhjA1 ASN 69 H 0.02 0.69 0.33 -0.55 8.53 9.03 2xhjA1 ASN 69 HA 0.02 -0.02 0.43 -0.75 4.76 4.43 2xhjA1 ASN 69 HB2 0.04 0.20 -0.06 -0.04 2.88 3.01 2xhjA1 ASN 69 HB3 0.03 0.02 0.25 -0.04 2.79 3.04 2xhjA1 ASN 69 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 2xhjA1 ASN 69 HD22 0.03 0.13 -0.03 -0.04 7.74 7.82 2xhjA1 GLY 70 H 0.01 0.04 -0.34 -0.55 8.43 7.60 2xhjA1 GLY 70 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.66 2xhjA1 GLY 70 HA3 -0.00 0.13 0.31 -0.51 4.01 3.94 2xhjA1 GLN 71 H 0.01 0.42 -0.50 -0.55 8.47 7.86 2xhjA1 GLN 71 HA -0.02 0.10 0.83 -0.75 4.36 4.52 2xhjA1 GLN 71 HB2 0.05 0.15 0.16 -0.04 2.15 2.48 2xhjA1 GLN 71 HB3 0.05 -0.01 -0.05 -0.04 2.02 1.97 2xhjA1 GLN 71 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.29 2xhjA1 GLN 71 HG3 0.03 0.10 -0.12 -0.04 2.39 2.36 2xhjA1 GLN 71 HE21 0.15 0.56 0.08 -0.04 6.97 7.72 2xhjA1 GLN 71 HE22 0.07 0.13 0.11 -0.04 7.69 7.96 2xhjA1 THR 72 H -0.07 0.16 0.17 -0.55 8.28 7.99 2xhjA1 THR 72 HA -0.09 0.22 0.68 -0.75 4.39 4.45 2xhjA1 THR 72 HB -0.16 -0.02 0.11 -0.04 4.32 4.21 2xhjA1 THR 72 HG23 -0.47 -0.02 -0.18 -0.04 1.22 0.51 2xhjA1 ARG 73 H 0.03 0.77 0.37 -0.55 8.46 9.07 2xhjA1 ARG 73 HA 0.10 0.12 0.80 -0.75 4.34 4.60 2xhjA1 ARG 73 HB2 0.22 -0.10 0.19 -0.04 1.90 2.17 2xhjA1 ARG 73 HB3 0.31 0.03 0.04 -0.04 1.80 2.14 2xhjA1 ARG 73 HG2 0.10 0.04 -0.11 -0.04 1.67 1.66 2xhjA1 ARG 73 HG3 0.07 0.05 -0.16 -0.04 1.67 1.60 2xhjA1 ARG 73 HD2 0.17 -0.06 0.00 -0.04 3.22 3.29 2xhjA1 ARG 73 HD3 0.16 0.06 0.04 -0.04 3.22 3.44 2xhjA1 GLN 74 H 0.09 0.17 0.06 -0.55 8.47 8.24 2xhjA1 GLN 74 HA 0.23 0.15 0.61 -0.75 4.36 4.58 2xhjA1 GLN 74 HB2 0.06 -0.05 0.12 -0.04 2.15 2.24 2xhjA1 GLN 74 HB3 0.09 -0.02 0.08 -0.04 2.02 2.13 2xhjA1 GLN 74 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 2xhjA1 GLN 74 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 2xhjA1 GLN 74 HE21 -0.09 0.01 -0.07 -0.04 6.97 6.79 2xhjA1 GLN 74 HE22 -0.09 0.02 -0.06 -0.04 7.69 7.52 2xhjA1 ALA 75 H 0.22 0.72 0.32 -0.55 8.40 9.12 2xhjA1 ALA 75 HA 0.07 0.05 0.30 -0.75 4.34 4.01 2xhjA1 ALA 75 HB3 0.12 0.01 -0.07 -0.04 1.41 1.44 2xhjA1 GLU 76 H 0.06 0.15 -0.19 -0.55 8.60 8.07 2xhjA1 GLU 76 HA 0.01 0.04 -0.03 -0.75 4.29 3.55 2xhjA1 GLU 76 HB2 0.03 0.10 -0.02 -0.04 2.09 2.15 2xhjA1 GLU 76 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2xhjA1 GLU 76 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.13 2xhjA1 GLU 76 HG3 0.03 0.04 -0.07 -0.04 2.34 2.31 2xhjA1 ASN 77 H 0.03 0.21 -0.62 -0.55 8.53 7.60 2xhjA1 ASN 77 HA 0.00 0.00 0.71 -0.75 4.76 4.72 2xhjA1 ASN 77 HB2 0.04 0.00 0.07 -0.04 2.88 2.95 2xhjA1 ASN 77 HB3 0.01 0.00 0.14 -0.04 2.79 2.90 2xhjA1 ASN 77 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2xhjA1 ASN 77 HD22 0.03 -0.05 0.05 -0.04 7.74 7.73 2xhjA1 GLN 78 H -0.07 0.51 -0.31 -0.55 8.47 8.06 2xhjA1 GLN 78 HA -0.08 0.08 0.74 -0.75 4.36 4.35 2xhjA1 GLN 78 HB2 -0.29 0.06 0.19 -0.04 2.15 2.07 2xhjA1 GLN 78 HB3 -0.27 0.17 0.19 -0.04 2.02 2.07 2xhjA1 GLN 78 HG2 -0.28 0.09 0.01 -0.04 2.40 2.18 2xhjA1 GLN 78 HG3 -1.19 -0.04 -0.11 -0.04 2.39 1.01 2xhjA1 GLN 78 HE21 0.10 -0.02 -0.11 -0.04 6.97 6.89 2xhjA1 GLN 78 HE22 0.10 0.37 -0.21 -0.04 7.69 7.92 2xhjA1 SER 79 H -0.04 0.18 0.21 -0.55 8.46 8.27 2xhjA1 SER 79 HA -0.03 0.05 0.48 -0.75 4.49 4.25 2xhjA1 SER 79 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 2xhjA1 SER 79 HB3 -0.01 0.06 0.12 -0.04 3.93 4.05 2xhjA1 VAL 80 H -0.06 0.14 -0.13 -0.55 8.24 7.64 2xhjA1 VAL 80 HA -0.04 0.24 1.06 -0.75 4.13 4.64 2xhjA1 VAL 80 HB 0.02 -0.07 0.16 -0.04 2.12 2.19 2xhjA1 VAL 80 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 2xhjA1 VAL 80 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 2xhjA1 ASN 81 H -0.07 0.36 0.09 -0.55 8.53 8.35 2xhjA1 ASN 81 HA -0.10 0.23 0.98 -0.75 4.76 5.12 2xhjA1 ASN 81 HB2 -0.05 0.05 -0.04 -0.04 2.88 2.80 2xhjA1 ASN 81 HB3 -0.03 0.28 0.24 -0.04 2.79 3.25 2xhjA1 ASN 81 HD21 0.05 0.41 -0.10 -0.04 7.03 7.35 2xhjA1 ASN 81 HD22 0.01 0.19 -0.00 -0.04 7.74 7.90 2xhjA1 THR 82 H -0.26 0.61 0.34 -0.55 8.28 8.42 2xhjA1 THR 82 HA -0.13 0.30 0.85 -0.75 4.39 4.66 2xhjA1 THR 82 HB -0.22 0.10 0.17 -0.04 4.32 4.33 2xhjA1 THR 82 HG23 -0.61 0.03 -0.06 -0.04 1.22 0.54 2xhjA1 GLY 83 H -0.02 0.07 -0.05 -0.55 8.43 7.88 2xhjA1 GLY 83 HA2 0.11 0.32 0.75 -0.51 4.01 4.67 2xhjA1 GLY 83 HA3 0.12 0.07 0.16 -0.51 4.01 3.85 2xhjA1 VAL 84 H 0.08 0.14 0.05 -0.55 8.24 7.96 2xhjA1 VAL 84 HA 0.26 -0.06 0.37 -0.75 4.13 3.95 2xhjA1 VAL 84 HB 0.14 0.23 0.10 -0.04 2.12 2.55 2xhjA1 VAL 84 HG13 0.05 0.00 -0.04 -0.04 0.97 0.94 2xhjA1 VAL 84 HG23 0.25 0.01 -0.18 -0.04 0.95 0.99 2xhjA1 TRP 85 H 1.00 0.12 0.15 -0.55 7.97 8.70 2xhjA1 TRP 85 HA 0.06 0.31 0.71 -0.75 4.62 4.94 2xhjA1 TRP 85 HB2 0.02 -0.01 0.03 -0.04 3.23 3.23 2xhjA1 TRP 85 HB3 -0.26 -0.01 0.16 -0.04 3.23 3.08 2xhjA1 TRP 85 HD1 -0.14 -0.01 -0.14 -0.04 7.22 6.89 2xhjA1 TRP 85 HE1 -0.06 0.01 -0.10 -0.04 10.20 10.01 2xhjA1 TRP 85 HE3 0.03 -0.01 -0.28 -0.04 7.59 7.29 2xhjA1 TRP 85 HZ2 -0.02 0.04 -0.15 -0.04 7.44 7.26 2xhjA1 TRP 85 HZ3 0.01 -0.01 -0.10 -0.04 7.13 6.98 2xhjA1 TRP 85 HH2 -0.01 0.07 -0.14 -0.04 7.19 7.08 2xhjA1 ALA 86 H -0.46 0.70 0.27 -0.55 8.40 8.37 2xhjA1 ALA 86 HA -0.16 0.09 0.66 -0.75 4.34 4.17 2xhjA1 ALA 86 HB3 -0.05 0.01 -0.19 -0.04 1.41 1.13 2xhjA1 ASN 87 H -0.15 0.15 0.11 -0.55 8.53 8.10 2xhjA1 ASN 87 HA -0.13 0.02 0.33 -0.75 4.76 4.22 2xhjA1 ASN 87 HB2 -0.11 -0.02 -0.05 -0.04 2.88 2.67 2xhjA1 ASN 87 HB3 -0.17 0.21 0.08 -0.04 2.79 2.86 2xhjA1 ASN 87 HD21 -0.07 -0.03 0.04 -0.04 7.03 6.93 2xhjA1 ASN 87 HD22 -0.09 0.09 0.05 -0.04 7.74 7.74 2xhjA1 ASN 88 H -0.39 -0.02 -0.29 -0.55 8.53 7.29 2xhjA1 ASN 88 HA -0.51 -0.04 0.18 -0.75 4.76 3.64 2xhjA1 ASN 88 HB2 -0.11 -0.03 -0.48 -0.04 2.88 2.21 2xhjA1 ASN 88 HB3 -0.10 0.07 0.20 -0.04 2.79 2.91 2xhjA1 ASN 88 HD21 0.11 0.01 -0.02 -0.04 7.03 7.08 2xhjA1 ASN 88 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 2xhjA1 GLN 89 H -1.35 0.19 -0.23 -0.55 8.47 6.53 2xhjA1 GLN 89 HA -0.92 0.03 0.49 -0.75 4.36 3.21 2xhjA1 GLN 89 HB2 -0.21 -0.03 0.07 -0.04 2.15 1.94 2xhjA1 GLN 89 HB3 -0.29 0.15 -0.18 -0.04 2.02 1.66 2xhjA1 GLN 89 HG2 -0.36 0.14 -0.17 -0.04 2.40 1.97 2xhjA1 GLN 89 HG3 -0.24 0.03 -0.47 -0.04 2.39 1.68 2xhjA1 GLN 89 HE21 -0.11 -0.10 0.00 -0.04 6.97 6.72 2xhjA1 GLN 89 HE22 -0.18 0.30 0.05 -0.04 7.69 7.83 2xhjA1 CYS 90 H -0.02 0.13 0.11 -0.55 8.50 8.17 2xhjA1 CYS 90 HA 0.17 0.02 0.43 -0.75 4.58 4.45 2xhjA1 CYS 90 HB2 0.08 0.02 0.09 -0.04 2.97 3.12 2xhjA1 CYS 90 HB3 0.13 0.15 0.01 -0.04 2.97 3.22 2xhjA1 GLY 91 H 0.06 0.15 -0.21 -0.55 8.43 7.88 2xhjA1 GLY 91 HA2 -0.02 -0.10 0.19 -0.51 4.01 3.57 2xhjA1 GLY 91 HA3 -0.05 0.05 0.47 -0.51 4.01 3.98 2xhjA1 GLY 92 H -0.08 0.31 -0.03 -0.55 8.43 8.08 2xhjA1 GLY 92 HA2 -0.13 0.08 0.16 -0.51 4.01 3.62 2xhjA1 GLY 92 HA3 -0.17 0.16 0.23 -0.51 4.01 3.72 2xhjA1 SER 93 H -0.03 0.16 -0.33 -0.55 8.46 7.70 2xhjA1 SER 93 HA -0.03 0.11 0.77 -0.75 4.49 4.59 2xhjA1 SER 93 HB2 -0.02 -0.05 -0.31 -0.04 3.95 3.53 2xhjA1 SER 93 HB3 0.01 -0.10 -0.16 -0.04 3.93 3.64 2xhjA1 GLY 94 H -0.02 0.10 0.12 -0.55 8.43 8.09 2xhjA1 GLY 94 HA2 -0.03 0.03 0.63 -0.51 4.01 4.14 2xhjA1 GLY 94 HA3 -0.02 0.13 0.37 -0.51 4.01 3.99 2xhjA1 ASN 95 H -0.03 0.54 0.17 -0.55 8.53 8.67 2xhjA1 ASN 95 HA -0.01 0.12 0.28 -0.75 4.76 4.39 2xhjA1 ASN 95 HB2 0.01 0.06 -0.07 -0.04 2.88 2.84 2xhjA1 ASN 95 HB3 0.01 0.09 0.20 -0.04 2.79 3.06 2xhjA1 ASN 95 HD21 -0.01 -0.06 -0.30 -0.04 7.03 6.61 2xhjA1 ASN 95 HD22 -0.01 0.17 -0.22 -0.04 7.74 7.64 2xhjA1 SER 96 H 0.00 0.23 -0.04 -0.55 8.46 8.10 2xhjA1 SER 96 HA 0.09 0.16 0.78 -0.75 4.49 4.76 2xhjA1 SER 96 HB2 0.10 0.16 -0.20 -0.04 3.95 3.98 2xhjA1 SER 96 HB3 0.08 0.04 -0.07 -0.04 3.93 3.94 2xhjA1 GLU 97 H 0.08 0.18 0.11 -0.55 8.60 8.42 2xhjA1 GLU 97 HA -0.07 0.16 0.56 -0.75 4.29 4.17 2xhjA1 GLU 97 HB2 -0.32 -0.03 0.05 -0.04 2.09 1.75 2xhjA1 GLU 97 HB3 -0.34 0.05 0.11 -0.04 1.99 1.77 2xhjA1 GLU 97 HG2 -0.03 0.01 0.10 -0.04 2.34 2.37 2xhjA1 GLU 97 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 2xhjA1 TRP 98 H 0.19 0.02 -0.25 -0.55 7.97 7.39 2xhjA1 TRP 98 HA -0.15 0.32 0.73 -0.75 4.62 4.77 2xhjA1 TRP 98 HB2 -0.12 -0.05 0.04 -0.04 3.23 3.06 2xhjA1 TRP 98 HB3 -0.89 -0.02 -0.13 -0.04 3.23 2.14 2xhjA1 TRP 98 HD1 0.04 -0.05 0.01 -0.04 7.22 7.18 2xhjA1 TRP 98 HE1 0.04 0.03 -0.04 -0.04 10.20 10.19 2xhjA1 TRP 98 HE3 -0.27 0.06 -0.21 -0.04 7.59 7.13 2xhjA1 TRP 98 HZ2 0.03 0.02 -0.08 -0.04 7.44 7.37 2xhjA1 TRP 98 HZ3 -0.01 -0.04 -0.32 -0.04 7.13 6.71 2xhjA1 TRP 98 HH2 0.02 0.03 -0.13 -0.04 7.19 7.08 2xhjA1 LEU 99 H -0.01 0.89 0.26 -0.55 8.37 8.96 2xhjA1 LEU 99 HA 0.10 -0.04 0.40 -0.75 4.35 4.05 2xhjA1 LEU 99 HB2 0.03 -0.05 0.11 -0.04 1.64 1.68 2xhjA1 LEU 99 HB3 0.27 0.15 -0.05 -0.04 1.64 1.96 2xhjA1 LEU 99 HG 0.04 0.04 -0.43 -0.04 1.64 1.25 2xhjA1 LEU 99 HD13 0.14 -0.00 -0.08 -0.04 0.93 0.95 2xhjA1 LEU 99 HD23 0.08 -0.01 -0.27 -0.04 0.89 0.65 2xhjA1 HIS 100 H 0.17 0.25 -0.14 -0.55 8.41 8.16 2xhjA1 HIS 100 HA 0.24 0.08 0.85 -0.75 4.63 5.04 2xhjA1 HIS 100 HB2 0.26 0.04 0.16 -0.04 3.26 3.68 2xhjA1 HIS 100 HB3 0.09 0.04 0.02 -0.04 3.20 3.30 2xhjA1 HIS 100 HD2 -0.07 0.03 -0.04 -0.04 6.97 6.85 2xhjA1 HIS 100 HE1 -0.15 0.07 0.00 -0.04 7.75 7.63 2xhjA1 CYS 101 H 0.34 0.55 0.22 -0.55 8.50 9.06 2xhjA1 CYS 101 HA 0.16 0.11 0.84 -0.75 4.58 4.93 2xhjA1 CYS 101 HB2 0.18 0.06 0.01 -0.04 2.97 3.19 2xhjA1 CYS 101 HB3 0.13 0.01 0.13 -0.04 2.97 3.21 2xhjA1 ASN 102 H -0.04 0.09 0.10 -0.55 8.53 8.13 2xhjA1 ASN 102 HA -0.20 0.12 0.43 -0.75 4.76 4.35 2xhjA1 ASN 102 HB2 -0.04 -0.03 0.12 -0.04 2.88 2.89 2xhjA1 ASN 102 HB3 -0.05 0.07 0.04 -0.04 2.79 2.81 2xhjA1 ASN 102 HD21 -0.13 0.08 -0.04 -0.04 7.03 6.90 2xhjA1 ASN 102 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 2xhjA1 GLY 103 H 0.12 0.50 0.39 -0.55 8.43 8.89 2xhjA1 GLY 103 HA2 0.11 0.04 0.22 -0.51 4.01 3.87 2xhjA1 GLY 103 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 2xhjA1 TYR 104 H -0.27 0.13 0.17 -0.55 8.29 7.77 2xhjA1 TYR 104 HA 0.10 0.30 1.11 -0.75 4.56 5.31 2xhjA1 TYR 104 HB2 0.09 0.08 -0.20 -0.04 3.06 2.99 2xhjA1 TYR 104 HB3 0.08 -0.00 -0.39 -0.04 2.98 2.63 2xhjA1 TYR 104 HD2 0.04 0.01 -0.44 -0.04 7.15 6.72 2xhjA1 TYR 104 HE2 0.02 0.02 -0.12 -0.04 6.85 6.73 2xhjA1 ILE 105 H 0.24 0.55 0.33 -0.55 8.25 8.83 2xhjA1 ILE 105 HA -0.01 0.30 1.10 -0.75 4.18 4.82 2xhjA1 ILE 105 HB 0.10 -0.08 0.15 -0.04 1.89 2.01 2xhjA1 ILE 105 HG12 -0.02 0.04 0.02 -0.04 1.49 1.48 2xhjA1 ILE 105 HG13 0.07 -0.13 -0.13 -0.04 1.21 0.98 2xhjA1 ILE 105 HG23 -0.51 0.04 0.00 -0.04 0.93 0.42 2xhjA1 ILE 105 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 2xhjA1 SER 106 H 0.04 0.48 0.20 -0.55 8.46 8.63 2xhjA1 SER 106 HA 0.15 0.25 1.07 -0.75 4.49 5.21 2xhjA1 SER 106 HB2 0.26 -0.01 0.01 -0.04 3.95 4.17 2xhjA1 SER 106 HB3 0.08 -0.02 0.14 -0.04 3.93 4.09 2xhjA1 PHE 107 H 0.25 0.74 0.31 -0.55 8.34 9.09 2xhjA1 PHE 107 HA 0.05 0.14 0.70 -0.75 4.62 4.76 2xhjA1 PHE 107 HB2 0.05 0.04 0.01 -0.04 3.15 3.20 2xhjA1 PHE 107 HB3 0.05 0.02 0.10 -0.04 3.06 3.18 2xhjA1 PHE 107 HD2 0.06 0.03 -0.15 -0.04 7.28 7.18 2xhjA1 PHE 107 HE2 0.06 -0.01 -0.21 -0.04 7.38 7.18 2xhjA1 PHE 107 HZ 0.02 -0.04 -0.16 -0.04 7.32 7.10 2xhjA1 GLY 108 H 0.09 -0.03 -0.06 -0.55 8.43 7.88 2xhjA1 GLY 108 HA2 0.05 -0.06 0.35 -0.51 4.01 3.84 2xhjA1 GLY 108 HA3 0.07 0.26 0.69 -0.51 4.01 4.52 2xhjA1 ASN 109 H 0.03 0.08 0.09 -0.55 8.53 8.18 2xhjA1 ASN 109 HA 0.03 0.02 0.21 -0.75 4.76 4.27 2xhjA1 ASN 109 HB2 0.01 0.08 0.02 -0.04 2.88 2.95 2xhjA1 ASN 109 HB3 0.01 0.06 0.05 -0.04 2.79 2.88 2xhjA1 ASN 109 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 2xhjA1 ASN 109 HD22 0.01 0.09 0.03 -0.04 7.74 7.83 2xhjA1 VAL 110 H 0.02 0.45 0.08 -0.55 8.24 8.23 2xhjA1 VAL 110 HA 0.02 0.05 0.35 -0.75 4.13 3.81 2xhjA1 VAL 110 HB 0.01 -0.03 0.20 -0.04 2.12 2.26 2xhjA1 VAL 110 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 2xhjA1 VAL 110 HG23 0.02 0.08 -0.07 -0.04 0.95 0.94 2xhjA1 SER 111 H 0.00 0.12 -0.10 -0.55 8.46 7.95 2xhjA1 SER 111 HA -0.03 0.13 0.87 -0.75 4.49 4.71 2xhjA1 SER 111 HB2 0.01 0.01 -0.01 -0.04 3.95 3.93 2xhjA1 SER 111 HB3 0.02 -0.03 0.07 -0.04 3.93 3.94 2xhjA1 LEU 112 H -0.23 0.03 0.20 -0.55 8.37 7.83 2xhjA1 LEU 112 HA -0.09 0.17 0.82 -0.75 4.35 4.49 2xhjA1 LEU 112 HB2 -0.76 -0.04 0.04 -0.04 1.64 0.84 2xhjA1 LEU 112 HB3 -0.16 -0.00 0.10 -0.04 1.64 1.54 2xhjA1 LEU 112 HG -0.10 0.16 -0.31 -0.04 1.64 1.36 2xhjA1 LEU 112 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 2xhjA1 LEU 112 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 2xhjA1 GLU 113 H -0.04 0.27 0.21 -0.55 8.60 8.48 2xhjA1 GLU 113 HA -0.09 0.43 1.08 -0.75 4.29 4.96 2xhjA1 GLU 113 HB2 -0.10 0.02 -0.27 -0.04 2.09 1.69 2xhjA1 GLU 113 HB3 -0.08 -0.03 -0.01 -0.04 1.99 1.83 2xhjA1 GLU 113 HG2 -0.25 -0.15 -0.20 -0.04 2.34 1.71 2xhjA1 GLU 113 HG3 -0.73 0.09 -0.25 -0.04 2.34 1.41 2xhjA1 HIS 114 H 0.07 0.77 0.23 -0.55 8.41 8.94 2xhjA1 HIS 114 HA 0.01 0.05 0.45 -0.75 4.63 4.39 2xhjA1 HIS 114 HB2 0.07 0.09 -0.02 -0.04 3.26 3.36 2xhjA1 HIS 114 HB3 0.05 0.03 0.06 -0.04 3.20 3.30 2xhjA1 HIS 114 HD2 -0.17 0.02 -0.11 -0.04 6.97 6.66 2xhjA1 HIS 114 HE1 -0.11 0.00 0.02 -0.04 7.75 7.62 2xhjA1 HIS 115 H -0.18 0.17 0.10 -0.55 8.41 7.96 2xhjA1 HIS 115 HA -0.20 0.04 0.35 -0.75 4.63 4.06 2xhjA1 HIS 115 HB2 -0.04 0.12 -0.14 -0.04 3.26 3.16 2xhjA1 HIS 115 HB3 -0.08 0.04 0.22 -0.04 3.20 3.34 2xhjA1 HIS 115 HD2 -0.50 -0.06 0.10 -0.04 6.97 6.47 2xhjA1 HIS 115 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2xhjA1 HIS 116 H -0.35 0.02 -0.25 -0.55 8.41 7.28 2xhjA1 HIS 116 HA -0.18 -0.02 0.19 -0.75 4.63 3.85 2xhjA1 HIS 116 HB2 -0.20 0.20 -0.10 -0.04 3.26 3.12 2xhjA1 HIS 116 HB3 -0.05 -0.00 0.15 -0.04 3.20 3.27 2xhjA1 HIS 116 HD2 -0.14 -0.01 -0.22 -0.04 6.97 6.56 2xhjA1 HIS 116 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2xhjA1 HIS 117 H -0.10 0.46 -0.60 -0.55 8.41 7.62 2xhjA1 HIS 117 HA 0.09 0.14 0.89 -0.75 4.63 5.00 2xhjA1 HIS 117 HB2 0.08 0.04 0.12 -0.04 3.26 3.46 2xhjA1 HIS 117 HB3 0.08 -0.00 -0.02 -0.04 3.20 3.21 2xhjA1 HIS 117 HD2 0.10 -0.03 0.02 -0.04 6.97 7.02 2xhjA1 HIS 117 HE1 0.06 -0.04 0.00 -0.04 7.75 7.73 2xhjA1 HIS 118 H 0.29 0.23 0.12 -0.55 8.41 8.51 2xhjA1 HIS 118 HA 0.08 0.30 0.87 -0.75 4.63 5.13 2xhjA1 HIS 118 HB2 0.07 0.01 0.10 -0.04 3.26 3.40 2xhjA1 HIS 118 HB3 0.03 -0.00 -0.00 -0.04 3.20 3.18 2xhjA1 HIS 118 HD2 0.08 0.12 -0.06 -0.04 6.97 7.06 2xhjA1 HIS 118 HE1 0.01 -0.02 -0.11 -0.04 7.75 7.58 2xhjA1 HIS 119 H -0.10 0.47 0.19 -0.55 8.41 8.43 2xhjA1 HIS 119 HA 0.07 0.20 0.62 -0.75 4.63 4.76 2xhjA1 HIS 119 HB2 0.03 0.05 0.02 -0.04 3.26 3.32 2xhjA1 HIS 119 HB3 0.05 0.04 -0.34 -0.04 3.20 2.90 2xhjA1 HIS 119 HD2 0.05 0.08 -0.30 -0.04 6.97 6.76 2xhjA1 HIS 119 HE1 0.00 0.02 -0.05 -0.04 7.75 7.67