============================================================================= 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. HIS 5 0.900 20.081 28.369 31.200 -99.200 -91.000 HIS 6 0.900 17.697 21.960 25.396 -99.200 -91.000 HIS 7 0.900 23.551 27.391 23.386 -99.200 -91.000 HIS 8 0.900 16.925 27.778 20.574 -99.200 -91.000 HIS 9 0.900 23.478 25.463 16.322 -99.200 -91.000 HIS 10 0.900 16.263 22.362 16.326 -99.200 -91.000 TYR 18 0.840 9.131 14.554 -3.571 -99.200 -91.000 PHE 19 1.000 14.361 13.733 -10.611 -99.200 -91.000 HIS 22 0.900 -0.385 11.041 -12.881 -99.200 -91.000 HIS 49 0.900 -6.004 8.338 2.122 -99.200 -91.000 HIS 73 0.900 -1.893 14.635 -2.585 -99.200 -91.000 HIS 91 0.900 9.945 -5.256 8.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA11 MET 1 HA 0.01 -0.08 0.17 -0.75 4.52 3.87 2hfvA11 MET 1 HB2 0.01 0.00 -0.01 -0.04 2.15 2.11 2hfvA11 MET 1 HB3 0.01 -0.06 -0.00 -0.04 2.03 1.93 2hfvA11 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.64 2hfvA11 MET 1 HG3 0.01 -0.00 0.01 -0.04 2.56 2.53 2hfvA11 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2hfvA11 GLY 2 H 0.02 0.03 -0.02 -0.55 8.43 7.91 2hfvA11 GLY 2 HA2 0.02 -0.08 0.34 -0.51 4.01 3.78 2hfvA11 GLY 2 HA3 0.02 0.26 0.91 -0.51 4.01 4.69 2hfvA11 SER 3 H 0.03 0.16 0.04 -0.55 8.46 8.14 2hfvA11 SER 3 HA 0.05 0.23 0.95 -0.75 4.49 4.97 2hfvA11 SER 3 HB2 0.03 0.01 -0.08 -0.04 3.95 3.87 2hfvA11 SER 3 HB3 0.04 -0.02 0.19 -0.04 3.93 4.09 2hfvA11 SER 4 H 0.07 0.35 0.06 -0.55 8.46 8.39 2hfvA11 SER 4 HA 0.07 0.13 0.62 -0.75 4.49 4.56 2hfvA11 SER 4 HB2 0.04 0.01 -0.06 -0.04 3.95 3.90 2hfvA11 SER 4 HB3 0.02 -0.01 0.00 -0.04 3.93 3.91 2hfvA11 HIS 5 H -0.10 0.21 0.04 -0.55 8.41 8.01 2hfvA11 HIS 5 HA 0.06 0.17 0.83 -0.75 4.63 4.93 2hfvA11 HIS 5 HB2 0.03 0.03 -0.01 -0.04 3.26 3.26 2hfvA11 HIS 5 HB3 0.03 0.06 -0.11 -0.04 3.20 3.13 2hfvA11 HIS 5 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.83 2hfvA11 HIS 5 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 2hfvA11 HIS 6 H 0.17 0.22 0.03 -0.55 8.41 8.28 2hfvA11 HIS 6 HA -0.02 0.16 0.92 -0.75 4.63 4.93 2hfvA11 HIS 6 HB2 0.01 0.00 -0.02 -0.04 3.26 3.21 2hfvA11 HIS 6 HB3 0.05 -0.00 0.09 -0.04 3.20 3.30 2hfvA11 HIS 6 HD2 0.07 -0.08 -0.41 -0.04 6.97 6.51 2hfvA11 HIS 6 HE1 0.02 0.01 -0.04 -0.04 7.75 7.69 2hfvA11 HIS 7 H -0.18 0.19 0.06 -0.55 8.41 7.93 2hfvA11 HIS 7 HA -0.15 0.07 0.46 -0.75 4.63 4.26 2hfvA11 HIS 7 HB2 -0.10 -0.00 0.11 -0.04 3.26 3.22 2hfvA11 HIS 7 HB3 -0.17 -0.01 0.20 -0.04 3.20 3.17 2hfvA11 HIS 7 HD2 -0.08 -0.01 -0.13 -0.04 6.97 6.70 2hfvA11 HIS 7 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.62 2hfvA11 HIS 8 H -0.32 0.29 0.32 -0.55 8.41 8.16 2hfvA11 HIS 8 HA 0.05 0.06 0.49 -0.75 4.63 4.48 2hfvA11 HIS 8 HB2 -0.17 -0.05 0.04 -0.04 3.26 3.04 2hfvA11 HIS 8 HB3 0.07 0.03 0.07 -0.04 3.20 3.33 2hfvA11 HIS 8 HD2 -0.12 -0.03 -0.25 -0.04 6.97 6.52 2hfvA11 HIS 8 HE1 -0.02 0.00 0.03 -0.04 7.75 7.72 2hfvA11 HIS 9 H -0.10 0.14 0.01 -0.55 8.41 7.91 2hfvA11 HIS 9 HA -0.02 0.03 0.39 -0.75 4.63 4.28 2hfvA11 HIS 9 HB2 -0.01 0.17 -0.22 -0.04 3.26 3.16 2hfvA11 HIS 9 HB3 0.01 -0.04 0.06 -0.04 3.20 3.20 2hfvA11 HIS 9 HD2 -0.02 0.03 0.05 -0.04 6.97 6.98 2hfvA11 HIS 9 HE1 0.03 -0.05 -0.07 -0.04 7.75 7.62 2hfvA11 HIS 10 H -0.22 0.14 0.11 -0.55 8.41 7.89 2hfvA11 HIS 10 HA 0.04 0.16 0.93 -0.75 4.63 5.01 2hfvA11 HIS 10 HB2 -0.05 0.00 0.07 -0.04 3.26 3.25 2hfvA11 HIS 10 HB3 -0.01 0.07 0.11 -0.04 3.20 3.33 2hfvA11 HIS 10 HD2 0.04 0.05 -0.01 -0.04 6.97 7.01 2hfvA11 HIS 10 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.65 2hfvA11 SER 11 H 0.13 0.10 0.15 -0.55 8.46 8.29 2hfvA11 SER 11 HA 0.05 0.14 0.63 -0.75 4.49 4.56 2hfvA11 SER 11 HB2 0.05 0.03 0.02 -0.04 3.95 4.01 2hfvA11 SER 11 HB3 0.09 0.03 0.05 -0.04 3.93 4.06 2hfvA11 SER 12 H 0.03 0.18 0.13 -0.55 8.46 8.26 2hfvA11 SER 12 HA 0.01 0.17 0.94 -0.75 4.49 4.85 2hfvA11 SER 12 HB2 0.01 -0.00 0.15 -0.04 3.95 4.07 2hfvA11 SER 12 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2hfvA11 GLY 13 H -0.00 0.21 -0.04 -0.55 8.43 8.05 2hfvA11 GLY 13 HA2 -0.00 0.06 0.51 -0.51 4.01 4.07 2hfvA11 GLY 13 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 2hfvA11 ARG 14 H -0.01 0.20 0.12 -0.55 8.46 8.22 2hfvA11 ARG 14 HA -0.02 0.22 0.98 -0.75 4.34 4.77 2hfvA11 ARG 14 HB2 -0.02 0.02 -0.02 -0.04 1.90 1.85 2hfvA11 ARG 14 HB3 -0.01 0.01 -0.06 -0.04 1.80 1.69 2hfvA11 ARG 14 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 2hfvA11 ARG 14 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 2hfvA11 ARG 14 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.13 2hfvA11 ARG 14 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2hfvA11 GLU 15 H -0.03 0.26 0.12 -0.55 8.60 8.40 2hfvA11 GLU 15 HA -0.06 0.13 0.75 -0.75 4.29 4.36 2hfvA11 GLU 15 HB2 -0.07 -0.00 0.00 -0.04 2.09 1.98 2hfvA11 GLU 15 HB3 -0.04 0.06 -0.15 -0.04 1.99 1.82 2hfvA11 GLU 15 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.29 2hfvA11 GLU 15 HG3 -0.04 0.03 -0.03 -0.04 2.34 2.26 2hfvA11 ASN 16 H -0.10 0.22 -0.04 -0.55 8.53 8.06 2hfvA11 ASN 16 HA -0.24 0.13 0.71 -0.75 4.76 4.61 2hfvA11 ASN 16 HB2 -0.04 0.07 -0.19 -0.04 2.88 2.68 2hfvA11 ASN 16 HB3 -0.05 0.00 0.07 -0.04 2.79 2.77 2hfvA11 ASN 16 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 2hfvA11 ASN 16 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.72 2hfvA11 LEU 17 H -0.47 0.23 -0.07 -0.55 8.37 7.51 2hfvA11 LEU 17 HA -0.30 0.20 0.80 -0.75 4.35 4.29 2hfvA11 LEU 17 HB2 -0.35 -0.00 0.12 -0.04 1.64 1.37 2hfvA11 LEU 17 HB3 -0.60 0.02 0.02 -0.04 1.64 1.04 2hfvA11 LEU 17 HG -0.17 0.15 -0.07 -0.04 1.64 1.51 2hfvA11 LEU 17 HD13 -0.13 -0.07 -0.25 -0.04 0.93 0.44 2hfvA11 LEU 17 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 2hfvA11 TYR 18 H -0.16 0.22 -0.08 -0.55 8.29 7.72 2hfvA11 TYR 18 HA -0.18 0.16 0.96 -0.75 4.56 4.74 2hfvA11 TYR 18 HB2 -0.06 -0.01 0.05 -0.04 3.06 3.00 2hfvA11 TYR 18 HB3 -0.02 0.07 -0.06 -0.04 2.98 2.94 2hfvA11 TYR 18 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 2hfvA11 TYR 18 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 2hfvA11 PHE 19 H -0.06 0.19 0.04 -0.55 8.34 7.96 2hfvA11 PHE 19 HA 0.04 0.09 0.32 -0.75 4.62 4.32 2hfvA11 PHE 19 HB2 0.04 -0.05 0.15 -0.04 3.15 3.25 2hfvA11 PHE 19 HB3 0.03 0.03 0.02 -0.04 3.06 3.09 2hfvA11 PHE 19 HD2 0.02 0.00 0.03 -0.04 7.28 7.29 2hfvA11 PHE 19 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.35 2hfvA11 PHE 19 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 2hfvA11 GLN 20 H 0.24 0.09 0.02 -0.55 8.47 8.27 2hfvA11 GLN 20 HA 0.11 0.22 0.93 -0.75 4.36 4.87 2hfvA11 GLN 20 HB2 0.10 0.01 -0.02 -0.04 2.15 2.20 2hfvA11 GLN 20 HB3 0.10 0.04 -0.01 -0.04 2.02 2.11 2hfvA11 GLN 20 HG2 0.15 -0.06 0.10 -0.04 2.40 2.56 2hfvA11 GLN 20 HG3 0.12 -0.00 0.05 -0.04 2.39 2.51 2hfvA11 GLN 20 HE21 0.09 -0.02 0.03 -0.04 6.97 7.02 2hfvA11 GLN 20 HE22 0.04 0.03 0.01 -0.04 7.69 7.72 2hfvA11 GLY 21 H 0.08 0.23 0.04 -0.55 8.43 8.24 2hfvA11 GLY 21 HA2 0.03 0.13 0.81 -0.51 4.01 4.47 2hfvA11 GLY 21 HA3 0.03 0.05 0.37 -0.51 4.01 3.95 2hfvA11 HIS 22 H 0.12 0.36 -0.36 -0.55 8.41 7.99 2hfvA11 HIS 22 HA 0.02 0.17 0.83 -0.75 4.63 4.89 2hfvA11 HIS 22 HB2 0.02 -0.03 -0.12 -0.04 3.26 3.09 2hfvA11 HIS 22 HB3 0.02 0.04 0.12 -0.04 3.20 3.34 2hfvA11 HIS 22 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 2hfvA11 HIS 22 HE1 0.01 0.00 -0.00 -0.04 7.75 7.71 2hfvA11 LEU 23 H 0.00 0.01 -0.17 -0.55 8.37 7.66 2hfvA11 LEU 23 HA 0.02 -0.06 0.33 -0.75 4.35 3.88 2hfvA11 LEU 23 HB2 0.04 0.29 0.09 -0.04 1.64 2.02 2hfvA11 LEU 23 HB3 0.00 -0.02 0.02 -0.04 1.64 1.59 2hfvA11 LEU 23 HG -0.10 -0.06 -0.31 -0.04 1.64 1.13 2hfvA11 LEU 23 HD13 -0.05 0.01 -0.15 -0.04 0.93 0.71 2hfvA11 LEU 23 HD23 -0.01 -0.03 -0.22 -0.04 0.89 0.59 2hfvA11 ARG 24 H -0.00 0.65 0.21 -0.55 8.46 8.77 2hfvA11 ARG 24 HA 0.04 0.15 0.77 -0.75 4.34 4.55 2hfvA11 ARG 24 HB2 -0.04 -0.13 -0.35 -0.04 1.90 1.33 2hfvA11 ARG 24 HB3 -0.01 -0.01 -0.11 -0.04 1.80 1.63 2hfvA11 ARG 24 HG2 0.08 0.04 0.07 -0.04 1.67 1.81 2hfvA11 ARG 24 HG3 0.07 -0.03 -0.03 -0.04 1.67 1.64 2hfvA11 ARG 24 HD2 0.06 -0.01 -0.20 -0.04 3.22 3.02 2hfvA11 ARG 24 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.21 2hfvA11 GLU 25 H 0.04 0.18 0.10 -0.55 8.60 8.37 2hfvA11 GLU 25 HA 0.02 0.00 0.60 -0.75 4.29 4.15 2hfvA11 GLU 25 HB2 0.03 -0.01 0.10 -0.04 2.09 2.18 2hfvA11 GLU 25 HB3 0.03 0.04 0.13 -0.04 1.99 2.15 2hfvA11 GLU 25 HG2 0.02 0.06 -0.20 -0.04 2.34 2.17 2hfvA11 GLU 25 HG3 0.02 -0.03 -0.09 -0.04 2.34 2.20 2hfvA11 LEU 26 H 0.01 0.56 0.51 -0.55 8.37 8.90 2hfvA11 LEU 26 HA 0.02 0.10 0.50 -0.75 4.35 4.22 2hfvA11 LEU 26 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 2hfvA11 LEU 26 HB3 0.01 0.01 0.17 -0.04 1.64 1.79 2hfvA11 LEU 26 HG 0.00 -0.04 -0.11 -0.04 1.64 1.45 2hfvA11 LEU 26 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.59 2hfvA11 LEU 26 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2hfvA11 LEU 27 H 0.01 0.35 0.33 -0.55 8.37 8.51 2hfvA11 LEU 27 HA 0.01 0.10 1.02 -0.75 4.35 4.73 2hfvA11 LEU 27 HB2 0.01 0.11 -0.42 -0.04 1.64 1.30 2hfvA11 LEU 27 HB3 0.01 -0.04 -0.31 -0.04 1.64 1.26 2hfvA11 LEU 27 HG 0.00 -0.09 -0.00 -0.04 1.64 1.51 2hfvA11 LEU 27 HD13 0.01 0.00 -0.37 -0.04 0.93 0.53 2hfvA11 LEU 27 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 2hfvA11 ARG 28 H 0.00 0.84 0.34 -0.55 8.46 9.09 2hfvA11 ARG 28 HA 0.01 0.15 1.07 -0.75 4.34 4.81 2hfvA11 ARG 28 HB2 0.01 0.02 -0.02 -0.04 1.90 1.86 2hfvA11 ARG 28 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 2hfvA11 ARG 28 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 2hfvA11 ARG 28 HG3 0.00 0.03 0.12 -0.04 1.67 1.78 2hfvA11 ARG 28 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 2hfvA11 ARG 28 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2hfvA11 THR 29 H 0.01 0.93 0.41 -0.55 8.28 9.09 2hfvA11 THR 29 HA 0.02 0.18 0.78 -0.75 4.39 4.62 2hfvA11 THR 29 HB 0.02 0.03 -0.13 -0.04 4.32 4.20 2hfvA11 THR 29 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 2hfvA11 ASN 30 H 0.02 0.06 0.26 -0.55 8.53 8.32 2hfvA11 ASN 30 HA 0.01 0.24 1.02 -0.75 4.76 5.27 2hfvA11 ASN 30 HB2 0.01 -0.01 0.18 -0.04 2.88 3.02 2hfvA11 ASN 30 HB3 0.01 0.09 0.02 -0.04 2.79 2.87 2hfvA11 ASN 30 HD21 0.02 0.02 0.05 -0.04 7.03 7.09 2hfvA11 ASN 30 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 2hfvA11 ASP 31 H 0.01 -0.04 0.20 -0.55 8.40 8.02 2hfvA11 ASP 31 HA 0.00 0.22 0.83 -0.75 4.63 4.93 2hfvA11 ASP 31 HB2 0.01 0.14 0.08 -0.04 2.71 2.89 2hfvA11 ASP 31 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 2hfvA11 ALA 32 H 0.00 0.15 0.23 -0.55 8.40 8.23 2hfvA11 ALA 32 HA 0.00 0.26 0.85 -0.75 4.34 4.69 2hfvA11 ALA 32 HB3 0.00 0.06 0.03 -0.04 1.41 1.45 2hfvA11 VAL 33 H -0.00 -0.01 0.11 -0.55 8.24 7.79 2hfvA11 VAL 33 HA -0.00 0.22 0.54 -0.75 4.13 4.13 2hfvA11 VAL 33 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 2hfvA11 VAL 33 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.92 2hfvA11 VAL 33 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 2hfvA11 LEU 34 H -0.00 0.04 -0.06 -0.55 8.37 7.80 2hfvA11 LEU 34 HA -0.01 0.16 0.42 -0.75 4.35 4.17 2hfvA11 LEU 34 HB2 -0.00 0.05 0.08 -0.04 1.64 1.73 2hfvA11 LEU 34 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2hfvA11 LEU 34 HG 0.00 -0.03 -0.20 -0.04 1.64 1.37 2hfvA11 LEU 34 HD13 -0.00 0.03 0.04 -0.04 0.93 0.95 2hfvA11 LEU 34 HD23 0.02 0.00 -0.03 -0.04 0.89 0.83 2hfvA11 LEU 35 H -0.00 0.05 -0.70 -0.55 8.37 7.17 2hfvA11 LEU 35 HA -0.01 0.02 0.26 -0.75 4.35 3.87 2hfvA11 LEU 35 HB2 -0.00 0.23 -0.03 -0.04 1.64 1.79 2hfvA11 LEU 35 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2hfvA11 LEU 35 HG 0.00 0.01 -0.03 -0.04 1.64 1.58 2hfvA11 LEU 35 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 2hfvA11 LEU 35 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.72 2hfvA11 SER 36 H -0.01 0.36 -0.58 -0.55 8.46 7.68 2hfvA11 SER 36 HA -0.02 0.05 0.42 -0.75 4.49 4.19 2hfvA11 SER 36 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 2hfvA11 SER 36 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.92 2hfvA11 ALA 37 H -0.01 0.28 -0.15 -0.55 8.40 7.97 2hfvA11 ALA 37 HA -0.02 0.09 0.47 -0.75 4.34 4.13 2hfvA11 ALA 37 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 2hfvA11 VAL 38 H -0.02 0.33 -0.19 -0.55 8.24 7.81 2hfvA11 VAL 38 HA -0.04 0.05 0.34 -0.75 4.13 3.73 2hfvA11 VAL 38 HB -0.04 0.09 0.08 -0.04 2.12 2.21 2hfvA11 VAL 38 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 2hfvA11 VAL 38 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 2hfvA11 GLY 39 H -0.06 0.68 -0.21 -0.55 8.43 8.30 2hfvA11 GLY 39 HA2 -0.21 -0.01 0.36 -0.51 4.01 3.64 2hfvA11 GLY 39 HA3 -0.09 0.11 0.30 -0.51 4.01 3.82 2hfvA11 ALA 40 H -0.05 0.51 -0.19 -0.55 8.40 8.12 2hfvA11 ALA 40 HA -0.04 0.01 0.36 -0.75 4.34 3.92 2hfvA11 ALA 40 HB3 -0.02 0.04 0.11 -0.04 1.41 1.49 2hfvA11 LEU 41 H -0.06 0.40 -0.42 -0.55 8.37 7.74 2hfvA11 LEU 41 HA -0.03 0.07 0.48 -0.75 4.35 4.12 2hfvA11 LEU 41 HB2 -0.05 0.10 0.14 -0.04 1.64 1.80 2hfvA11 LEU 41 HB3 -0.03 -0.07 -0.04 -0.04 1.64 1.46 2hfvA11 LEU 41 HG -0.03 0.35 0.06 -0.04 1.64 1.98 2hfvA11 LEU 41 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2hfvA11 LEU 41 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2hfvA11 LEU 42 H -0.12 0.57 -0.02 -0.55 8.37 8.26 2hfvA11 LEU 42 HA -0.07 -0.01 0.39 -0.75 4.35 3.91 2hfvA11 LEU 42 HB2 -0.46 0.04 0.14 -0.04 1.64 1.31 2hfvA11 LEU 42 HB3 -0.24 0.11 -0.02 -0.04 1.64 1.44 2hfvA11 LEU 42 HG -0.12 0.27 0.06 -0.04 1.64 1.80 2hfvA11 LEU 42 HD13 -0.14 -0.03 -0.14 -0.04 0.93 0.59 2hfvA11 LEU 42 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.71 2hfvA11 ASP 43 H -0.16 0.78 0.01 -0.55 8.40 8.48 2hfvA11 ASP 43 HA 0.06 0.03 0.40 -0.75 4.63 4.36 2hfvA11 ASP 43 HB2 -0.05 0.13 0.11 -0.04 2.71 2.86 2hfvA11 ASP 43 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.61 2hfvA11 GLY 44 H -0.03 0.38 -0.38 -0.55 8.43 7.85 2hfvA11 GLY 44 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2hfvA11 GLY 44 HA3 -0.01 0.11 0.34 -0.51 4.01 3.93 2hfvA11 ALA 45 H -0.01 0.45 -0.26 -0.55 8.40 8.03 2hfvA11 ALA 45 HA 0.00 0.11 0.61 -0.75 4.34 4.30 2hfvA11 ALA 45 HB3 -0.00 -0.03 0.09 -0.04 1.41 1.43 2hfvA11 ASP 46 H 0.01 0.26 -0.73 -0.55 8.40 7.40 2hfvA11 ASP 46 HA 0.04 0.07 0.26 -0.75 4.63 4.25 2hfvA11 ASP 46 HB2 0.02 0.04 -0.15 -0.04 2.71 2.58 2hfvA11 ASP 46 HB3 0.02 0.11 0.12 -0.04 2.70 2.91 2hfvA11 ILE 47 H 0.04 0.65 -0.11 -0.55 8.25 8.29 2hfvA11 ILE 47 HA 0.07 0.02 0.68 -0.75 4.18 4.19 2hfvA11 ILE 47 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 2hfvA11 ILE 47 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.40 2hfvA11 ILE 47 HG13 0.02 0.09 -0.20 -0.04 1.21 1.08 2hfvA11 ILE 47 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2hfvA11 ILE 47 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.76 2hfvA11 GLY 48 H 0.05 0.11 0.18 -0.55 8.43 8.23 2hfvA11 GLY 48 HA2 -0.15 0.10 0.45 -0.51 4.01 3.90 2hfvA11 GLY 48 HA3 -0.52 -0.04 0.32 -0.51 4.01 3.26 2hfvA11 HIS 49 H -0.42 0.22 0.18 -0.55 8.41 7.85 2hfvA11 HIS 49 HA -0.13 0.22 0.97 -0.75 4.63 4.93 2hfvA11 HIS 49 HB2 -0.05 -0.06 -0.09 -0.04 3.26 3.03 2hfvA11 HIS 49 HB3 -0.07 0.07 -0.28 -0.04 3.20 2.88 2hfvA11 HIS 49 HD2 -0.03 -0.07 -0.11 -0.04 6.97 6.71 2hfvA11 HIS 49 HE1 -0.03 0.02 -0.08 -0.04 7.75 7.61 2hfvA11 LEU 50 H -0.01 0.95 0.28 -0.55 8.37 9.06 2hfvA11 LEU 50 HA -0.05 0.17 0.94 -0.75 4.35 4.66 2hfvA11 LEU 50 HB2 -0.07 -0.02 -0.12 -0.04 1.64 1.39 2hfvA11 LEU 50 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.65 2hfvA11 LEU 50 HG -0.03 0.05 0.01 -0.04 1.64 1.62 2hfvA11 LEU 50 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.80 2hfvA11 LEU 50 HD23 -0.00 0.00 -0.33 -0.04 0.89 0.52 2hfvA11 VAL 51 H 0.03 0.20 0.06 -0.55 8.24 7.98 2hfvA11 VAL 51 HA 0.02 0.09 0.82 -0.75 4.13 4.31 2hfvA11 VAL 51 HB 0.03 0.01 0.12 -0.04 2.12 2.24 2hfvA11 VAL 51 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 2hfvA11 VAL 51 HG23 0.07 -0.00 -0.07 -0.04 0.95 0.91 2hfvA11 LEU 52 H 0.01 0.82 0.42 -0.55 8.37 9.07 2hfvA11 LEU 52 HA 0.01 0.12 0.77 -0.75 4.35 4.49 2hfvA11 LEU 52 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2hfvA11 LEU 52 HB3 0.01 -0.04 0.28 -0.04 1.64 1.85 2hfvA11 LEU 52 HG 0.01 0.02 0.00 -0.04 1.64 1.63 2hfvA11 LEU 52 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 2hfvA11 LEU 52 HD23 0.01 0.01 -0.21 -0.04 0.89 0.65 2hfvA11 ASP 53 H 0.01 0.31 0.21 -0.55 8.40 8.37 2hfvA11 ASP 53 HA 0.01 0.31 0.65 -0.75 4.63 4.84 2hfvA11 ASP 53 HB2 0.01 -0.00 -0.01 -0.04 2.71 2.66 2hfvA11 ASP 53 HB3 0.01 -0.02 -0.12 -0.04 2.70 2.53 2hfvA11 GLN 54 H 0.00 0.22 0.01 -0.55 8.47 8.16 2hfvA11 GLN 54 HA 0.00 0.19 0.96 -0.75 4.36 4.76 2hfvA11 GLN 54 HB2 0.00 0.03 -0.09 -0.04 2.15 2.05 2hfvA11 GLN 54 HB3 0.00 0.02 0.17 -0.04 2.02 2.17 2hfvA11 GLN 54 HG2 0.00 -0.03 -0.19 -0.04 2.40 2.14 2hfvA11 GLN 54 HG3 0.00 0.02 -0.04 -0.04 2.39 2.33 2hfvA11 GLN 54 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2hfvA11 GLN 54 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2hfvA11 ASN 55 H 0.00 0.22 -0.02 -0.55 8.53 8.19 2hfvA11 ASN 55 HA 0.00 0.11 0.76 -0.75 4.76 4.89 2hfvA11 ASN 55 HB2 0.00 -0.04 0.02 -0.04 2.88 2.82 2hfvA11 ASN 55 HB3 0.00 -0.01 0.18 -0.04 2.79 2.93 2hfvA11 ASN 55 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 2hfvA11 ASN 55 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.59 2hfvA11 MET 56 H 0.00 0.23 0.11 -0.55 8.47 8.26 2hfvA11 MET 56 HA 0.00 0.11 0.60 -0.75 4.52 4.48 2hfvA11 MET 56 HB2 0.00 0.12 0.06 -0.04 2.15 2.29 2hfvA11 MET 56 HB3 0.00 -0.15 0.16 -0.04 2.03 2.00 2hfvA11 MET 56 HG2 0.00 -0.03 -0.07 -0.04 2.63 2.50 2hfvA11 MET 56 HG3 0.00 0.03 -0.19 -0.04 2.56 2.36 2hfvA11 MET 56 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 2hfvA11 SER 57 H 0.00 0.06 0.10 -0.55 8.46 8.07 2hfvA11 SER 57 HA 0.00 0.07 0.49 -0.75 4.49 4.29 2hfvA11 SER 57 HB2 0.00 0.02 0.00 -0.04 3.95 3.93 2hfvA11 SER 57 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2hfvA11 ILE 58 H 0.00 0.07 0.11 -0.55 8.25 7.88 2hfvA11 ILE 58 HA 0.00 0.06 0.31 -0.75 4.18 3.79 2hfvA11 ILE 58 HB 0.00 0.01 0.11 -0.04 1.89 1.97 2hfvA11 ILE 58 HG12 0.00 -0.02 -0.04 -0.04 1.49 1.39 2hfvA11 ILE 58 HG13 0.00 -0.00 -0.30 -0.04 1.21 0.87 2hfvA11 ILE 58 HG23 0.00 -0.01 0.10 -0.04 0.93 0.98 2hfvA11 ILE 58 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 2hfvA11 LEU 59 H 0.00 0.27 0.23 -0.55 8.37 8.33 2hfvA11 LEU 59 HA 0.00 0.05 0.57 -0.75 4.35 4.23 2hfvA11 LEU 59 HB2 0.00 0.05 -0.25 -0.04 1.64 1.40 2hfvA11 LEU 59 HB3 0.00 0.07 -0.07 -0.04 1.64 1.60 2hfvA11 LEU 59 HG 0.00 0.14 0.00 -0.04 1.64 1.75 2hfvA11 LEU 59 HD13 0.00 -0.03 0.09 -0.04 0.93 0.95 2hfvA11 LEU 59 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2hfvA11 GLU 60 H 0.00 0.12 0.12 -0.55 8.60 8.29 2hfvA11 GLU 60 HA 0.00 -0.02 0.51 -0.75 4.29 4.03 2hfvA11 GLU 60 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 2hfvA11 GLU 60 HB3 0.00 0.00 0.12 -0.04 1.99 2.07 2hfvA11 GLU 60 HG2 0.00 -0.02 0.16 -0.04 2.34 2.44 2hfvA11 GLU 60 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 2hfvA11 GLY 61 H 0.00 0.04 0.15 -0.55 8.43 8.08 2hfvA11 GLY 61 HA2 0.00 -0.09 0.39 -0.51 4.01 3.80 2hfvA11 GLY 61 HA3 0.00 0.27 0.87 -0.51 4.01 4.65 2hfvA11 SER 62 H 0.00 -0.03 0.21 -0.55 8.46 8.10 2hfvA11 SER 62 HA 0.00 0.31 0.90 -0.75 4.49 4.95 2hfvA11 SER 62 HB2 0.00 0.10 -0.05 -0.04 3.95 3.96 2hfvA11 SER 62 HB3 0.00 -0.09 0.13 -0.04 3.93 3.93 2hfvA11 LEU 63 H 0.00 -0.01 0.24 -0.55 8.37 8.05 2hfvA11 LEU 63 HA 0.00 0.22 0.70 -0.75 4.35 4.51 2hfvA11 LEU 63 HB2 0.00 -0.01 0.16 -0.04 1.64 1.75 2hfvA11 LEU 63 HB3 0.00 -0.00 0.21 -0.04 1.64 1.81 2hfvA11 LEU 63 HG 0.00 0.14 -0.01 -0.04 1.64 1.74 2hfvA11 LEU 63 HD13 0.00 -0.06 0.16 -0.04 0.93 1.00 2hfvA11 LEU 63 HD23 0.00 -0.02 0.06 -0.04 0.89 0.89 2hfvA11 GLY 64 H 0.01 0.39 0.22 -0.55 8.43 8.49 2hfvA11 GLY 64 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 2hfvA11 GLY 64 HA3 0.01 0.10 0.59 -0.51 4.01 4.20 2hfvA11 VAL 65 H 0.00 0.27 -1.01 -0.55 8.24 6.95 2hfvA11 VAL 65 HA 0.00 0.06 0.32 -0.75 4.13 3.76 2hfvA11 VAL 65 HB 0.00 -0.02 -0.46 -0.04 2.12 1.60 2hfvA11 VAL 65 HG13 0.00 0.03 -0.09 -0.04 0.97 0.88 2hfvA11 VAL 65 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 2hfvA11 ILE 66 H 0.00 0.16 -0.40 -0.55 8.25 7.47 2hfvA11 ILE 66 HA 0.00 0.24 0.92 -0.75 4.18 4.59 2hfvA11 ILE 66 HB 0.00 0.07 0.18 -0.04 1.89 2.10 2hfvA11 ILE 66 HG12 0.00 0.16 0.12 -0.04 1.49 1.73 2hfvA11 ILE 66 HG13 0.00 0.05 -0.02 -0.04 1.21 1.21 2hfvA11 ILE 66 HG23 0.01 -0.05 -0.07 -0.04 0.93 0.77 2hfvA11 ILE 66 HD13 0.00 -0.09 -0.12 -0.04 0.88 0.63 2hfvA11 PRO 67 HA 0.01 0.04 0.52 -0.51 4.44 4.50 2hfvA11 PRO 67 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 2hfvA11 PRO 67 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2hfvA11 PRO 67 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 2hfvA11 PRO 67 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2hfvA11 PRO 67 HD2 0.01 0.06 0.24 -0.04 3.68 3.94 2hfvA11 PRO 67 HD3 0.01 0.27 0.02 -0.04 3.65 3.90 2hfvA11 ARG 68 H 0.01 0.52 0.34 -0.55 8.46 8.78 2hfvA11 ARG 68 HA 0.01 0.30 0.87 -0.75 4.34 4.76 2hfvA11 ARG 68 HB2 0.01 -0.11 0.04 -0.04 1.90 1.79 2hfvA11 ARG 68 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.65 2hfvA11 ARG 68 HG2 0.01 0.08 -0.09 -0.04 1.67 1.62 2hfvA11 ARG 68 HG3 0.01 -0.09 -0.21 -0.04 1.67 1.34 2hfvA11 ARG 68 HD2 0.01 -0.01 -0.12 -0.04 3.22 3.06 2hfvA11 ARG 68 HD3 0.01 0.16 -0.30 -0.04 3.22 3.04 2hfvA11 ARG 69 H 0.01 0.58 0.30 -0.55 8.46 8.79 2hfvA11 ARG 69 HA 0.01 0.17 1.18 -0.75 4.34 4.94 2hfvA11 ARG 69 HB2 0.01 0.05 0.08 -0.04 1.90 1.99 2hfvA11 ARG 69 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 2hfvA11 ARG 69 HG2 0.01 0.13 0.05 -0.04 1.67 1.81 2hfvA11 ARG 69 HG3 0.01 -0.08 0.08 -0.04 1.67 1.64 2hfvA11 ARG 69 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 2hfvA11 ARG 69 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2hfvA11 VAL 70 H 0.01 0.63 0.32 -0.55 8.24 8.65 2hfvA11 VAL 70 HA 0.02 0.16 0.95 -0.75 4.13 4.50 2hfvA11 VAL 70 HB 0.00 -0.09 0.10 -0.04 2.12 2.09 2hfvA11 VAL 70 HG13 0.01 0.01 -0.21 -0.04 0.97 0.74 2hfvA11 VAL 70 HG23 0.00 0.01 -0.17 -0.04 0.95 0.74 2hfvA11 LEU 71 H 0.01 0.75 0.36 -0.55 8.37 8.95 2hfvA11 LEU 71 HA 0.01 0.11 1.15 -0.75 4.35 4.86 2hfvA11 LEU 71 HB2 -0.00 0.09 0.17 -0.04 1.64 1.85 2hfvA11 LEU 71 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.52 2hfvA11 LEU 71 HG 0.02 -0.09 -0.12 -0.04 1.64 1.40 2hfvA11 LEU 71 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.66 2hfvA11 LEU 71 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 2hfvA11 VAL 72 H -0.01 0.73 0.34 -0.55 8.24 8.74 2hfvA11 VAL 72 HA -0.10 0.24 0.86 -0.75 4.13 4.37 2hfvA11 VAL 72 HB -0.03 -0.09 0.13 -0.04 2.12 2.08 2hfvA11 VAL 72 HG13 0.00 0.01 -0.20 -0.04 0.97 0.73 2hfvA11 VAL 72 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2hfvA11 HIS 73 H -0.11 0.30 0.13 -0.55 8.41 8.17 2hfvA11 HIS 73 HA -0.08 0.09 0.54 -0.75 4.63 4.43 2hfvA11 HIS 73 HB2 -0.05 -0.02 0.17 -0.04 3.26 3.31 2hfvA11 HIS 73 HB3 -0.09 -0.16 0.14 -0.04 3.20 3.06 2hfvA11 HIS 73 HD2 -0.07 -0.00 -0.01 -0.04 6.97 6.84 2hfvA11 HIS 73 HE1 -0.04 0.09 0.07 -0.04 7.75 7.83 2hfvA11 GLU 74 H -0.04 0.16 0.16 -0.55 8.60 8.33 2hfvA11 GLU 74 HA -0.40 0.19 0.49 -0.75 4.29 3.83 2hfvA11 GLU 74 HB2 -0.73 0.08 0.03 -0.04 2.09 1.42 2hfvA11 GLU 74 HB3 -0.19 0.06 0.08 -0.04 1.99 1.90 2hfvA11 GLU 74 HG2 -0.23 0.05 -0.10 -0.04 2.34 2.01 2hfvA11 GLU 74 HG3 -0.12 0.11 -0.01 -0.04 2.34 2.28 2hfvA11 ASP 75 H -0.14 0.05 -0.04 -0.55 8.40 7.72 2hfvA11 ASP 75 HA -0.11 0.19 0.45 -0.75 4.63 4.40 2hfvA11 ASP 75 HB2 -0.09 0.06 0.09 -0.04 2.71 2.72 2hfvA11 ASP 75 HB3 -0.10 -0.05 0.11 -0.04 2.70 2.61 2hfvA11 ASP 76 H 0.02 -0.02 -0.27 -0.55 8.40 7.58 2hfvA11 ASP 76 HA 0.02 0.16 0.44 -0.75 4.63 4.50 2hfvA11 ASP 76 HB2 0.09 -0.09 0.11 -0.04 2.71 2.78 2hfvA11 ASP 76 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 2hfvA11 LEU 77 H -0.07 0.17 -0.85 -0.55 8.37 7.07 2hfvA11 LEU 77 HA 0.00 0.00 0.33 -0.75 4.35 3.93 2hfvA11 LEU 77 HB2 -0.16 0.13 0.14 -0.04 1.64 1.70 2hfvA11 LEU 77 HB3 0.06 0.04 0.01 -0.04 1.64 1.71 2hfvA11 LEU 77 HG 0.11 0.03 -0.02 -0.04 1.64 1.71 2hfvA11 LEU 77 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2hfvA11 LEU 77 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2hfvA11 ALA 78 H 0.04 0.30 -0.29 -0.55 8.40 7.91 2hfvA11 ALA 78 HA 0.06 0.07 0.27 -0.75 4.34 3.99 2hfvA11 ALA 78 HB3 0.07 0.04 0.07 -0.04 1.41 1.54 2hfvA11 GLY 79 H 0.02 0.13 -0.40 -0.55 8.43 7.64 2hfvA11 GLY 79 HA2 0.01 0.12 0.52 -0.51 4.01 4.15 2hfvA11 GLY 79 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 2hfvA11 ALA 80 H 0.01 0.69 0.03 -0.55 8.40 8.58 2hfvA11 ALA 80 HA -0.00 0.04 0.33 -0.75 4.34 3.95 2hfvA11 ALA 80 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 2hfvA11 ARG 81 H 0.02 0.71 -0.03 -0.55 8.46 8.60 2hfvA11 ARG 81 HA 0.01 -0.03 0.31 -0.75 4.34 3.87 2hfvA11 ARG 81 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 2hfvA11 ARG 81 HB3 0.03 -0.00 0.08 -0.04 1.80 1.87 2hfvA11 ARG 81 HG2 0.04 0.18 -0.00 -0.04 1.67 1.85 2hfvA11 ARG 81 HG3 0.02 0.00 -0.28 -0.04 1.67 1.37 2hfvA11 ARG 81 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.15 2hfvA11 ARG 81 HD3 0.07 -0.04 -0.13 -0.04 3.22 3.08 2hfvA11 ARG 82 H 0.01 0.22 -0.62 -0.55 8.46 7.52 2hfvA11 ARG 82 HA 0.01 0.10 0.67 -0.75 4.34 4.36 2hfvA11 ARG 82 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 2hfvA11 ARG 82 HB3 0.00 0.14 0.21 -0.04 1.80 2.12 2hfvA11 ARG 82 HG2 -0.00 -0.03 -0.23 -0.04 1.67 1.37 2hfvA11 ARG 82 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 2hfvA11 ARG 82 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2hfvA11 ARG 82 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 2hfvA11 LEU 83 H 0.00 0.63 0.02 -0.55 8.37 8.48 2hfvA11 LEU 83 HA -0.00 0.04 0.33 -0.75 4.35 3.96 2hfvA11 LEU 83 HB2 -0.00 0.12 0.13 -0.04 1.64 1.84 2hfvA11 LEU 83 HB3 -0.01 -0.00 0.17 -0.04 1.64 1.75 2hfvA11 LEU 83 HG -0.01 -0.04 -0.22 -0.04 1.64 1.33 2hfvA11 LEU 83 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2hfvA11 LEU 83 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.74 2hfvA11 LEU 84 H -0.00 0.76 -0.04 -0.55 8.37 8.54 2hfvA11 LEU 84 HA -0.00 0.05 0.31 -0.75 4.35 3.95 2hfvA11 LEU 84 HB2 0.00 0.12 0.01 -0.04 1.64 1.74 2hfvA11 LEU 84 HB3 0.00 -0.21 0.03 -0.04 1.64 1.43 2hfvA11 LEU 84 HG -0.01 0.18 0.05 -0.04 1.64 1.82 2hfvA11 LEU 84 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2hfvA11 LEU 84 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2hfvA11 THR 85 H 0.01 0.29 -0.64 -0.55 8.28 7.38 2hfvA11 THR 85 HA 0.01 -0.04 0.55 -0.75 4.39 4.16 2hfvA11 THR 85 HB 0.01 0.14 0.18 -0.04 4.32 4.60 2hfvA11 THR 85 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.16 2hfvA11 ASP 86 H 0.00 0.50 -0.08 -0.55 8.40 8.27 2hfvA11 ASP 86 HA 0.00 0.07 0.40 -0.75 4.63 4.35 2hfvA11 ASP 86 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2hfvA11 ASP 86 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 2hfvA11 ALA 87 H 0.00 0.45 -0.10 -0.55 8.40 8.20 2hfvA11 ALA 87 HA -0.00 0.20 0.74 -0.75 4.34 4.52 2hfvA11 ALA 87 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 2hfvA11 GLY 88 H 0.00 0.20 -0.36 -0.55 8.43 7.72 2hfvA11 GLY 88 HA2 -0.00 0.19 0.97 -0.51 4.01 4.66 2hfvA11 GLY 88 HA3 -0.00 -0.10 0.40 -0.51 4.01 3.80 2hfvA11 LEU 89 H 0.01 0.75 0.28 -0.55 8.37 8.86 2hfvA11 LEU 89 HA 0.02 0.20 0.73 -0.75 4.35 4.55 2hfvA11 LEU 89 HB2 0.05 -0.11 0.04 -0.04 1.64 1.58 2hfvA11 LEU 89 HB3 0.02 0.16 -0.10 -0.04 1.64 1.67 2hfvA11 LEU 89 HG 0.02 -0.28 0.16 -0.04 1.64 1.50 2hfvA11 LEU 89 HD13 0.03 -0.09 -0.03 -0.04 0.93 0.81 2hfvA11 LEU 89 HD23 0.00 -0.00 -0.16 -0.04 0.89 0.69 2hfvA11 ALA 90 H 0.03 0.09 0.14 -0.55 8.40 8.11 2hfvA11 ALA 90 HA 0.02 -0.02 0.27 -0.75 4.34 3.86 2hfvA11 ALA 90 HB3 0.03 0.08 0.12 -0.04 1.41 1.60 2hfvA11 HIS 91 H 0.11 -0.11 -0.45 -0.55 8.41 7.42 2hfvA11 HIS 91 HA 0.00 0.31 0.87 -0.75 4.63 5.05 2hfvA11 HIS 91 HB2 0.00 0.15 -0.03 -0.04 3.26 3.34 2hfvA11 HIS 91 HB3 0.00 -0.09 -0.01 -0.04 3.20 3.06 2hfvA11 HIS 91 HD2 0.00 -0.05 -0.07 -0.04 6.97 6.80 2hfvA11 HIS 91 HE1 0.00 0.00 0.03 -0.04 7.75 7.74 2hfvA11 GLU 92 H 0.06 -0.11 0.04 -0.55 8.60 8.05 2hfvA11 GLU 92 HA 0.00 0.28 0.76 -0.75 4.29 4.58 2hfvA11 GLU 92 HB2 0.03 -0.11 -0.03 -0.04 2.09 1.94 2hfvA11 GLU 92 HB3 0.02 0.34 0.09 -0.04 1.99 2.40 2hfvA11 GLU 92 HG2 0.09 -0.09 -0.03 -0.04 2.34 2.27 2hfvA11 GLU 92 HG3 0.04 -0.10 0.01 -0.04 2.34 2.25 2hfvA11 LEU 93 H -0.00 -0.03 -0.40 -0.55 8.37 7.39 2hfvA11 LEU 93 HA 0.00 -0.01 0.50 -0.75 4.35 4.08 2hfvA11 LEU 93 HB2 -0.00 0.07 -0.02 -0.04 1.64 1.64 2hfvA11 LEU 93 HB3 0.00 0.11 -0.06 -0.04 1.64 1.66 2hfvA11 LEU 93 HG 0.01 0.02 -0.13 -0.04 1.64 1.49 2hfvA11 LEU 93 HD13 0.01 -0.07 -0.07 -0.04 0.93 0.76 2hfvA11 LEU 93 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2hfvA11 ARG 94 H 0.00 0.54 0.32 -0.55 8.46 8.78 2hfvA11 ARG 94 HA -0.00 0.16 0.62 -0.75 4.34 4.36 2hfvA11 ARG 94 HB2 -0.02 0.16 -0.21 -0.04 1.90 1.79 2hfvA11 ARG 94 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2hfvA11 ARG 94 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.62 2hfvA11 ARG 94 HG3 0.00 -0.13 -0.11 -0.04 1.67 1.40 2hfvA11 ARG 94 HD2 -0.00 -0.15 -0.01 -0.04 3.22 3.02 2hfvA11 ARG 94 HD3 -0.02 0.11 -0.01 -0.04 3.22 3.26 2hfvA11 SER 95 H 0.01 0.44 0.01 -0.55 8.46 8.37 2hfvA11 SER 95 HA 0.03 0.30 0.99 -0.75 4.49 5.05 2hfvA11 SER 95 HB2 0.04 -0.00 0.19 -0.04 3.95 4.14 2hfvA11 SER 95 HB3 0.06 -0.02 0.18 -0.04 3.93 4.10 2hfvA11 ASP 96 H 0.02 0.28 -0.29 -0.55 8.40 7.86 2hfvA11 ASP 96 HA 0.02 0.02 0.24 -0.75 4.63 4.15 2hfvA11 ASP 96 HB2 0.04 0.27 0.11 -0.04 2.71 3.09 2hfvA11 ASP 96 HB3 0.03 -0.02 0.21 -0.04 2.70 2.87 2hfvA11 ASP 97 H 0.01 -0.04 -0.66 -0.55 8.40 7.17 2hfvA11 ASP 97 HA 0.00 0.15 0.22 -0.75 4.63 4.25 2hfvA11 ASP 97 HB2 0.01 0.16 -0.11 -0.04 2.71 2.74 2hfvA11 ASP 97 HB3 0.01 0.01 -0.18 -0.04 2.70 2.51