============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 119.424-106.534-131.914 -99.200 -91.000 PHE 5 1.000 126.422 -92.841-139.575 -99.200 -91.000 HIS 12 0.900 121.040 -95.288-137.941 -99.200 -91.000 PHE 35 1.000 122.610 -90.710-151.700 -99.200 -91.000 PHE 53 1.000 134.318 -97.758-132.935 -99.200 -91.000 HIS 66 0.900 113.089 -91.260-150.312 -99.200 -91.000 PHE 77 1.000 106.268 -76.032-128.261 -99.200 -91.000 HIS 82 0.900 101.261 -57.179-116.670 -99.200 -91.000 TYR 83 0.840 104.218 -55.198-119.551 -99.200 -91.000 HIS 89 0.900 106.817 -68.123-136.072 -99.200 -91.000 TRP 92 1.040 104.697 -78.951-139.100 -99.200 -91.000 TRP6 92 1.020 105.000 -77.544-140.982 -99.200 -91.000 PHE 93 1.000 112.633 -81.102-136.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vhmR1 MET 1 HA 0.18 -0.19 0.29 -0.75 4.52 4.04 2vhmR1 MET 1 HB2 -0.01 -0.05 0.04 -0.04 2.15 2.09 2vhmR1 MET 1 HB3 0.02 0.05 0.10 -0.04 2.03 2.16 2vhmR1 MET 1 HG2 0.03 0.09 0.17 -0.04 2.63 2.88 2vhmR1 MET 1 HG3 0.02 -0.01 0.08 -0.04 2.56 2.61 2vhmR1 MET 1 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 2vhmR1 TYR 2 H 0.20 -0.01 -0.01 -0.55 8.29 7.92 2vhmR1 TYR 2 HA -0.02 0.18 0.54 -0.75 4.56 4.50 2vhmR1 TYR 2 HB2 -0.01 0.01 -0.19 -0.04 3.06 2.83 2vhmR1 TYR 2 HB3 -0.01 0.04 0.07 -0.04 2.98 3.04 2vhmR1 TYR 2 HD2 -0.00 -0.17 -0.49 -0.04 7.15 6.45 2vhmR1 TYR 2 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 2vhmR1 ALA 3 H 0.12 0.40 0.18 -0.55 8.40 8.56 2vhmR1 ALA 3 HA 0.01 0.01 0.77 -0.75 4.34 4.38 2vhmR1 ALA 3 HB3 -0.10 0.04 -0.16 -0.04 1.41 1.15 2vhmR1 VAL 4 H -0.02 0.11 -0.01 -0.55 8.24 7.77 2vhmR1 VAL 4 HA 0.22 -0.04 0.20 -0.75 4.13 3.76 2vhmR1 VAL 4 HB 0.09 0.34 0.33 -0.04 2.12 2.84 2vhmR1 VAL 4 HG13 0.07 -0.06 -0.09 -0.04 0.97 0.86 2vhmR1 VAL 4 HG23 0.11 -0.03 -0.06 -0.04 0.95 0.93 2vhmR1 PHE 5 H 0.56 0.34 0.00 -0.55 8.34 8.69 2vhmR1 PHE 5 HA 0.13 0.02 0.29 -0.75 4.62 4.31 2vhmR1 PHE 5 HB2 0.13 0.09 -0.13 -0.04 3.15 3.20 2vhmR1 PHE 5 HB3 0.54 -0.00 -0.14 -0.04 3.06 3.42 2vhmR1 PHE 5 HD2 0.10 -0.00 0.01 -0.04 7.28 7.35 2vhmR1 PHE 5 HE2 0.03 -0.06 0.03 -0.04 7.38 7.34 2vhmR1 PHE 5 HZ 0.01 -0.10 0.01 -0.04 7.32 7.20 2vhmR1 GLN 6 H -1.19 0.09 0.03 -0.55 8.47 6.85 2vhmR1 GLN 6 HA -0.27 0.37 0.48 -0.75 4.36 4.19 2vhmR1 GLN 6 HB2 -0.21 -0.20 0.01 -0.04 2.15 1.70 2vhmR1 GLN 6 HB3 -0.21 0.03 -0.11 -0.04 2.02 1.69 2vhmR1 GLN 6 HG2 -0.35 0.08 0.04 -0.04 2.40 2.12 2vhmR1 GLN 6 HG3 -0.82 0.10 0.05 -0.04 2.39 1.68 2vhmR1 GLN 6 HE21 -0.09 0.07 0.01 -0.04 6.97 6.92 2vhmR1 GLN 6 HE22 -0.13 0.04 -0.03 -0.04 7.69 7.53 2vhmR1 SER 7 H -0.25 0.01 0.09 -0.55 8.46 7.76 2vhmR1 SER 7 HA -0.11 0.01 0.33 -0.75 4.49 3.96 2vhmR1 SER 7 HB2 -0.01 -0.03 0.21 -0.04 3.95 4.09 2vhmR1 SER 7 HB3 -0.03 -0.01 -0.03 -0.04 3.93 3.82 2vhmR1 GLY 8 H -0.09 0.03 0.01 -0.55 8.43 7.83 2vhmR1 GLY 8 HA2 -0.04 0.03 0.40 -0.51 4.01 3.89 2vhmR1 GLY 8 HA3 -0.07 0.21 0.73 -0.51 4.01 4.37 2vhmR1 GLY 9 H -0.10 0.36 -0.16 -0.55 8.43 7.97 2vhmR1 GLY 9 HA2 -0.05 0.12 0.57 -0.51 4.01 4.14 2vhmR1 GLY 9 HA3 -0.05 0.09 0.29 -0.51 4.01 3.83 2vhmR1 LYS 10 H -0.05 0.18 0.04 -0.55 8.42 8.03 2vhmR1 LYS 10 HA -0.10 0.13 0.19 -0.75 4.32 3.78 2vhmR1 LYS 10 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 2vhmR1 LYS 10 HB3 -0.00 0.03 0.18 -0.04 1.79 1.96 2vhmR1 LYS 10 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 2vhmR1 LYS 10 HG3 -0.06 -0.01 -0.11 -0.04 1.46 1.23 2vhmR1 LYS 10 HD2 -0.07 -0.12 -0.08 -0.04 1.69 1.37 2vhmR1 LYS 10 HD3 -0.03 0.05 0.01 -0.04 1.68 1.66 2vhmR1 LYS 10 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 2vhmR1 LYS 10 HE3 -0.08 -0.04 -0.04 -0.04 2.99 2.79 2vhmR1 GLN 11 H -0.10 0.37 -0.67 -0.55 8.47 7.52 2vhmR1 GLN 11 HA -0.00 -0.03 0.59 -0.75 4.36 4.17 2vhmR1 GLN 11 HB2 -0.03 -0.08 -0.02 -0.04 2.15 1.97 2vhmR1 GLN 11 HB3 -0.09 0.07 0.10 -0.04 2.02 2.05 2vhmR1 GLN 11 HG2 -0.03 0.17 -0.11 -0.04 2.40 2.39 2vhmR1 GLN 11 HG3 0.00 0.05 -0.32 -0.04 2.39 2.08 2vhmR1 GLN 11 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 2vhmR1 GLN 11 HE22 -0.01 0.05 -0.12 -0.04 7.69 7.58 2vhmR1 HIS 12 H 0.09 -0.03 0.20 -0.55 8.41 8.12 2vhmR1 HIS 12 HA 0.03 0.14 0.24 -0.75 4.63 4.28 2vhmR1 HIS 12 HB2 0.05 -0.17 -0.19 -0.04 3.26 2.92 2vhmR1 HIS 12 HB3 0.06 0.01 -0.22 -0.04 3.20 3.01 2vhmR1 HIS 12 HD2 0.03 0.01 0.05 -0.04 6.97 7.01 2vhmR1 HIS 12 HE1 0.33 -0.11 -0.14 -0.04 7.75 7.79 2vhmR1 ARG 13 H 0.12 0.01 0.15 -0.55 8.46 8.19 2vhmR1 ARG 13 HA 0.10 0.12 0.45 -0.75 4.34 4.26 2vhmR1 ARG 13 HB2 0.06 -0.09 0.04 -0.04 1.90 1.87 2vhmR1 ARG 13 HB3 0.07 -0.05 0.14 -0.04 1.80 1.92 2vhmR1 ARG 13 HG2 0.07 0.04 0.14 -0.04 1.67 1.88 2vhmR1 ARG 13 HG3 0.05 -0.03 0.07 -0.04 1.67 1.72 2vhmR1 ARG 13 HD2 0.06 -0.02 0.02 -0.04 3.22 3.24 2vhmR1 ARG 13 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.24 2vhmR1 VAL 14 H 0.04 -0.06 -0.05 -0.55 8.24 7.63 2vhmR1 VAL 14 HA -0.02 -0.06 0.17 -0.75 4.13 3.46 2vhmR1 VAL 14 HB -0.02 0.11 -0.26 -0.04 2.12 1.90 2vhmR1 VAL 14 HG13 -0.05 -0.08 0.05 -0.04 0.97 0.85 2vhmR1 VAL 14 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 2vhmR1 SER 15 H -0.22 -0.01 0.09 -0.55 8.46 7.77 2vhmR1 SER 15 HA -0.21 0.15 0.46 -0.75 4.49 4.13 2vhmR1 SER 15 HB2 -0.33 0.06 0.21 -0.04 3.95 3.86 2vhmR1 SER 15 HB3 -0.14 -0.15 0.21 -0.04 3.93 3.81 2vhmR1 GLU 16 H -0.09 0.04 0.12 -0.55 8.60 8.12 2vhmR1 GLU 16 HA -0.05 0.22 0.57 -0.75 4.29 4.27 2vhmR1 GLU 16 HB2 -0.03 0.71 0.24 -0.04 2.09 2.97 2vhmR1 GLU 16 HB3 -0.05 -0.17 0.24 -0.04 1.99 1.98 2vhmR1 GLU 16 HG2 -0.03 -0.13 -0.05 -0.04 2.34 2.09 2vhmR1 GLU 16 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 2vhmR1 GLY 17 H -0.04 0.04 -0.03 -0.55 8.43 7.85 2vhmR1 GLY 17 HA2 -0.03 -0.04 0.24 -0.51 4.01 3.67 2vhmR1 GLY 17 HA3 -0.02 0.11 -0.17 -0.51 4.01 3.42 2vhmR1 GLN 18 H -0.01 0.19 -0.48 -0.55 8.47 7.63 2vhmR1 GLN 18 HA 0.01 0.21 0.69 -0.75 4.36 4.51 2vhmR1 GLN 18 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.21 2vhmR1 GLN 18 HB3 0.00 -0.10 0.07 -0.04 2.02 1.95 2vhmR1 GLN 18 HG2 -0.01 0.32 -0.79 -0.04 2.40 1.89 2vhmR1 GLN 18 HG3 -0.01 -0.03 -0.07 -0.04 2.39 2.25 2vhmR1 GLN 18 HE21 -0.02 0.04 -0.08 -0.04 6.97 6.87 2vhmR1 GLN 18 HE22 -0.02 -0.18 -0.30 -0.04 7.69 7.15 2vhmR1 THR 19 H 0.02 0.32 -0.01 -0.55 8.28 8.07 2vhmR1 THR 19 HA 0.01 0.07 0.84 -0.75 4.39 4.54 2vhmR1 THR 19 HB 0.02 0.04 -0.48 -0.04 4.32 3.86 2vhmR1 THR 19 HG23 0.05 0.03 -0.18 -0.04 1.22 1.08 2vhmR1 VAL 20 H -0.00 0.04 0.09 -0.55 8.24 7.82 2vhmR1 VAL 20 HA -0.02 -0.01 0.28 -0.75 4.13 3.63 2vhmR1 VAL 20 HB -0.04 0.05 0.12 -0.04 2.12 2.21 2vhmR1 VAL 20 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 2vhmR1 VAL 20 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 2vhmR1 ARG 21 H -0.06 0.18 0.23 -0.55 8.46 8.25 2vhmR1 ARG 21 HA -0.09 0.04 0.44 -0.75 4.34 3.98 2vhmR1 ARG 21 HB2 -0.04 0.12 -0.07 -0.04 1.90 1.87 2vhmR1 ARG 21 HB3 -0.07 -0.47 0.25 -0.04 1.80 1.47 2vhmR1 ARG 21 HG2 -0.03 0.58 0.08 -0.04 1.67 2.26 2vhmR1 ARG 21 HG3 -0.03 -0.15 0.04 -0.04 1.67 1.50 2vhmR1 ARG 21 HD2 -0.10 -0.05 0.18 -0.04 3.22 3.20 2vhmR1 ARG 21 HD3 -0.16 0.14 0.12 -0.04 3.22 3.28 2vhmR1 LEU 22 H -0.10 0.14 0.12 -0.55 8.37 7.99 2vhmR1 LEU 22 HA -0.22 0.23 0.90 -0.75 4.35 4.50 2vhmR1 LEU 22 HB2 -0.10 0.02 0.28 -0.04 1.64 1.81 2vhmR1 LEU 22 HB3 -0.13 -0.00 0.10 -0.04 1.64 1.57 2vhmR1 LEU 22 HG -0.20 -0.04 -0.19 -0.04 1.64 1.16 2vhmR1 LEU 22 HD13 -0.09 0.02 0.10 -0.04 0.93 0.92 2vhmR1 LEU 22 HD23 -0.42 0.01 -0.02 -0.04 0.89 0.43 2vhmR1 GLU 23 H -0.06 0.35 0.18 -0.55 8.60 8.52 2vhmR1 GLU 23 HA -0.04 -0.01 0.08 -0.75 4.29 3.55 2vhmR1 GLU 23 HB2 -0.02 -0.12 0.14 -0.04 2.09 2.05 2vhmR1 GLU 23 HB3 -0.05 0.29 -0.08 -0.04 1.99 2.12 2vhmR1 GLU 23 HG2 -0.02 0.07 -0.43 -0.04 2.34 1.92 2vhmR1 GLU 23 HG3 -0.01 -0.12 -0.09 -0.04 2.34 2.07 2vhmR1 LYS 24 H -0.02 0.01 0.04 -0.55 8.42 7.89 2vhmR1 LYS 24 HA -0.03 0.22 0.77 -0.75 4.32 4.53 2vhmR1 LYS 24 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.87 2vhmR1 LYS 24 HB3 -0.03 -0.33 0.22 -0.04 1.79 1.60 2vhmR1 LYS 24 HG2 -0.11 0.09 0.02 -0.04 1.46 1.42 2vhmR1 LYS 24 HG3 -0.14 0.02 0.02 -0.04 1.46 1.33 2vhmR1 LYS 24 HD2 -0.08 0.05 -0.01 -0.04 1.69 1.60 2vhmR1 LYS 24 HD3 -0.26 0.05 -0.02 -0.04 1.68 1.40 2vhmR1 LYS 24 HE2 -0.34 -0.03 -0.03 -0.04 2.99 2.55 2vhmR1 LYS 24 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 2vhmR1 LEU 25 H -0.01 -0.35 0.19 -0.55 8.37 7.65 2vhmR1 LEU 25 HA 0.01 0.09 0.23 -0.75 4.35 3.93 2vhmR1 LEU 25 HB2 0.01 -0.06 -0.33 -0.04 1.64 1.22 2vhmR1 LEU 25 HB3 0.01 0.02 0.03 -0.04 1.64 1.66 2vhmR1 LEU 25 HG 0.01 0.15 0.26 -0.04 1.64 2.02 2vhmR1 LEU 25 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 2vhmR1 LEU 25 HD23 0.02 -0.01 0.07 -0.04 0.89 0.93 2vhmR1 ASP 26 H -0.01 -0.33 0.21 -0.55 8.40 7.73 2vhmR1 ASP 26 HA 0.00 0.29 0.89 -0.75 4.63 5.06 2vhmR1 ASP 26 HB2 -0.00 0.07 0.11 -0.04 2.71 2.84 2vhmR1 ASP 26 HB3 -0.00 0.08 0.01 -0.04 2.70 2.74 2vhmR1 ILE 27 H -0.00 -0.31 0.07 -0.55 8.25 7.45 2vhmR1 ILE 27 HA -0.01 -0.02 0.32 -0.75 4.18 3.71 2vhmR1 ILE 27 HB -0.01 0.30 0.58 -0.04 1.89 2.72 2vhmR1 ILE 27 HG12 -0.02 -0.02 0.08 -0.04 1.49 1.49 2vhmR1 ILE 27 HG13 -0.03 0.29 -0.01 -0.04 1.21 1.42 2vhmR1 ILE 27 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2vhmR1 ILE 27 HD13 -0.03 -0.07 0.09 -0.04 0.88 0.83 2vhmR1 ALA 28 H 0.01 0.16 0.16 -0.55 8.40 8.18 2vhmR1 ALA 28 HA 0.22 -0.06 0.54 -0.75 4.34 4.28 2vhmR1 ALA 28 HB3 0.08 0.09 0.20 -0.04 1.41 1.74 2vhmR1 THR 29 H -0.46 -0.09 0.15 -0.55 8.28 7.33 2vhmR1 THR 29 HA -0.13 0.34 1.03 -0.75 4.39 4.87 2vhmR1 THR 29 HB -0.09 0.14 0.04 -0.04 4.32 4.37 2vhmR1 THR 29 HG23 -0.13 -0.02 0.05 -0.04 1.22 1.08 2vhmR1 GLY 30 H -0.96 0.01 -0.01 -0.55 8.43 6.93 2vhmR1 GLY 30 HA2 -0.24 0.04 0.39 -0.51 4.01 3.69 2vhmR1 GLY 30 HA3 -0.17 0.21 0.65 -0.51 4.01 4.18 2vhmR1 GLU 31 H -0.15 0.14 -0.02 -0.55 8.60 8.02 2vhmR1 GLU 31 HA -0.03 0.11 0.36 -0.75 4.29 3.98 2vhmR1 GLU 31 HB2 -0.06 0.02 0.15 -0.04 2.09 2.16 2vhmR1 GLU 31 HB3 -0.03 -0.17 0.25 -0.04 1.99 2.01 2vhmR1 GLU 31 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.19 2vhmR1 GLU 31 HG3 -0.02 0.02 0.01 -0.04 2.34 2.32 2vhmR1 THR 32 H 0.06 0.27 0.14 -0.55 8.28 8.20 2vhmR1 THR 32 HA 0.42 -0.07 0.25 -0.75 4.39 4.23 2vhmR1 THR 32 HB 0.11 0.51 0.48 -0.04 4.32 5.37 2vhmR1 THR 32 HG23 0.04 0.02 -0.38 -0.04 1.22 0.85 2vhmR1 VAL 33 H 0.02 -0.41 0.25 -0.55 8.24 7.55 2vhmR1 VAL 33 HA 0.01 0.19 0.29 -0.75 4.13 3.86 2vhmR1 VAL 33 HB -0.23 -0.10 -0.05 -0.04 2.12 1.69 2vhmR1 VAL 33 HG13 -0.02 0.03 0.03 -0.04 0.97 0.97 2vhmR1 VAL 33 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 2vhmR1 GLU 34 H 0.05 -0.37 0.20 -0.55 8.60 7.93 2vhmR1 GLU 34 HA 0.06 -0.04 0.32 -0.75 4.29 3.88 2vhmR1 GLU 34 HB2 0.07 0.31 0.25 -0.04 2.09 2.68 2vhmR1 GLU 34 HB3 0.05 0.03 0.21 -0.04 1.99 2.23 2vhmR1 GLU 34 HG2 0.03 -0.06 -0.32 -0.04 2.34 1.96 2vhmR1 GLU 34 HG3 0.03 0.09 -0.06 -0.04 2.34 2.35 2vhmR1 PHE 35 H 0.19 -0.09 0.04 -0.55 8.34 7.92 2vhmR1 PHE 35 HA -0.02 0.27 0.67 -0.75 4.62 4.78 2vhmR1 PHE 35 HB2 -0.05 -0.18 0.11 -0.04 3.15 2.99 2vhmR1 PHE 35 HB3 -0.04 0.05 0.07 -0.04 3.06 3.10 2vhmR1 PHE 35 HD2 -0.02 0.02 -0.18 -0.04 7.28 7.05 2vhmR1 PHE 35 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 2vhmR1 PHE 35 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2vhmR1 ALA 36 H -0.02 0.35 0.07 -0.55 8.40 8.26 2vhmR1 ALA 36 HA -0.02 -0.16 0.46 -0.75 4.34 3.87 2vhmR1 ALA 36 HB3 -0.07 0.06 0.20 -0.04 1.41 1.56 2vhmR1 GLU 37 H -0.03 0.03 -0.00 -0.55 8.60 8.05 2vhmR1 GLU 37 HA -0.05 0.08 0.46 -0.75 4.29 4.02 2vhmR1 GLU 37 HB2 0.12 0.02 0.09 -0.04 2.09 2.27 2vhmR1 GLU 37 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 2vhmR1 GLU 37 HG2 -0.26 0.11 -0.27 -0.04 2.34 1.88 2vhmR1 GLU 37 HG3 0.20 0.08 -0.11 -0.04 2.34 2.47 2vhmR1 VAL 38 H -0.36 0.13 0.10 -0.55 8.24 7.55 2vhmR1 VAL 38 HA -0.28 0.16 0.77 -0.75 4.13 4.03 2vhmR1 VAL 38 HB -0.14 0.02 -0.00 -0.04 2.12 1.96 2vhmR1 VAL 38 HG13 -0.02 -0.00 0.06 -0.04 0.97 0.97 2vhmR1 VAL 38 HG23 -0.11 -0.00 -0.11 -0.04 0.95 0.68 2vhmR1 LEU 39 H -0.23 0.04 0.10 -0.55 8.37 7.73 2vhmR1 LEU 39 HA -0.22 0.12 0.41 -0.75 4.35 3.90 2vhmR1 LEU 39 HB2 -0.10 -0.06 0.09 -0.04 1.64 1.53 2vhmR1 LEU 39 HB3 -0.08 0.06 -0.03 -0.04 1.64 1.54 2vhmR1 LEU 39 HG -0.10 -0.02 -0.02 -0.04 1.64 1.45 2vhmR1 LEU 39 HD13 -0.05 -0.08 0.15 -0.04 0.93 0.91 2vhmR1 LEU 39 HD23 -0.09 0.03 0.10 -0.04 0.89 0.88 2vhmR1 MET 40 H -0.11 -0.11 0.30 -0.55 8.47 8.00 2vhmR1 MET 40 HA -0.00 -0.07 0.15 -0.75 4.52 3.84 2vhmR1 MET 40 HB2 0.64 0.31 0.70 -0.04 2.15 3.76 2vhmR1 MET 40 HB3 0.53 0.15 0.26 -0.04 2.03 2.94 2vhmR1 MET 40 HG2 0.24 -0.13 0.08 -0.04 2.63 2.79 2vhmR1 MET 40 HG3 0.18 0.07 0.01 -0.04 2.56 2.78 2vhmR1 MET 40 HE3 0.21 -0.01 -0.02 -0.04 2.10 2.23 2vhmR1 ILE 41 H -0.08 -0.13 0.24 -0.55 8.25 7.73 2vhmR1 ILE 41 HA -0.02 0.06 0.49 -0.75 4.18 3.96 2vhmR1 ILE 41 HB -0.04 -0.05 0.09 -0.04 1.89 1.85 2vhmR1 ILE 41 HG12 -0.09 0.10 0.00 -0.04 1.49 1.46 2vhmR1 ILE 41 HG13 -0.10 -0.20 0.27 -0.04 1.21 1.14 2vhmR1 ILE 41 HG23 -0.08 -0.02 0.10 -0.04 0.93 0.88 2vhmR1 ILE 41 HD13 -0.08 0.02 0.04 -0.04 0.88 0.82 2vhmR1 ALA 42 H -0.02 0.17 0.14 -0.55 8.40 8.15 2vhmR1 ALA 42 HA -0.13 -0.34 0.56 -0.75 4.34 3.68 2vhmR1 ALA 42 HB3 -0.00 0.09 0.17 -0.04 1.41 1.62 2vhmR1 ASN 43 H -0.13 0.39 0.38 -0.55 8.53 8.63 2vhmR1 ASN 43 HA -0.07 -0.11 0.23 -0.75 4.76 4.06 2vhmR1 ASN 43 HB2 -0.05 0.11 -0.04 -0.04 2.88 2.85 2vhmR1 ASN 43 HB3 -0.03 0.07 0.12 -0.04 2.79 2.91 2vhmR1 ASN 43 HD21 -0.02 -0.05 0.04 -0.04 7.03 6.95 2vhmR1 ASN 43 HD22 -0.03 0.01 0.07 -0.04 7.74 7.75 2vhmR1 GLY 44 H -0.04 -0.04 -0.41 -0.55 8.43 7.40 2vhmR1 GLY 44 HA2 0.01 0.33 0.38 -0.51 4.01 4.22 2vhmR1 GLY 44 HA3 0.02 -0.06 0.64 -0.51 4.01 4.11 2vhmR1 GLU 45 H 0.04 0.11 0.19 -0.55 8.60 8.39 2vhmR1 GLU 45 HA -0.02 0.31 0.24 -0.75 4.29 4.06 2vhmR1 GLU 45 HB2 0.06 0.26 -0.09 -0.04 2.09 2.28 2vhmR1 GLU 45 HB3 -0.09 -0.13 -0.15 -0.04 1.99 1.58 2vhmR1 GLU 45 HG2 -0.20 -0.08 -0.04 -0.04 2.34 1.98 2vhmR1 GLU 45 HG3 -0.06 0.13 0.10 -0.04 2.34 2.47 2vhmR1 GLU 46 H 0.10 -0.06 0.19 -0.55 8.60 8.29 2vhmR1 GLU 46 HA -0.04 0.20 0.81 -0.75 4.29 4.51 2vhmR1 GLU 46 HB2 0.28 0.02 0.04 -0.04 2.09 2.39 2vhmR1 GLU 46 HB3 0.10 0.00 -0.07 -0.04 1.99 1.98 2vhmR1 GLU 46 HG2 -0.40 -0.01 -0.23 -0.04 2.34 1.66 2vhmR1 GLU 46 HG3 0.25 0.03 -0.09 -0.04 2.34 2.49 2vhmR1 VAL 47 H -0.00 0.09 0.08 -0.55 8.24 7.85 2vhmR1 VAL 47 HA 0.01 -0.02 0.36 -0.75 4.13 3.72 2vhmR1 VAL 47 HB 0.01 0.23 0.49 -0.04 2.12 2.81 2vhmR1 VAL 47 HG13 0.00 -0.06 -0.36 -0.04 0.97 0.51 2vhmR1 VAL 47 HG23 0.00 -0.05 0.11 -0.04 0.95 0.97 2vhmR1 LYS 48 H -0.00 0.15 0.12 -0.55 8.42 8.13 2vhmR1 LYS 48 HA -0.01 0.09 0.44 -0.75 4.32 4.09 2vhmR1 LYS 48 HB2 -0.00 0.04 0.05 -0.04 1.87 1.92 2vhmR1 LYS 48 HB3 -0.00 0.01 0.14 -0.04 1.79 1.89 2vhmR1 LYS 48 HG2 -0.00 -0.09 0.15 -0.04 1.46 1.47 2vhmR1 LYS 48 HG3 -0.00 0.04 -0.04 -0.04 1.46 1.42 2vhmR1 LYS 48 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 2vhmR1 LYS 48 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 2vhmR1 LYS 48 HE2 0.00 -0.01 0.05 -0.04 2.99 2.98 2vhmR1 LYS 48 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2vhmR1 ILE 49 H -0.00 0.00 -0.44 -0.55 8.25 7.26 2vhmR1 ILE 49 HA -0.00 0.11 0.61 -0.75 4.18 4.14 2vhmR1 ILE 49 HB -0.00 0.06 0.10 -0.04 1.89 2.00 2vhmR1 ILE 49 HG12 -0.00 -0.15 -0.03 -0.04 1.49 1.27 2vhmR1 ILE 49 HG13 -0.00 0.02 0.02 -0.04 1.21 1.21 2vhmR1 ILE 49 HG23 -0.01 0.00 0.07 -0.04 0.93 0.95 2vhmR1 ILE 49 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 2vhmR1 GLY 50 H -0.01 0.29 -0.67 -0.55 8.43 7.50 2vhmR1 GLY 50 HA2 -0.02 0.09 0.24 -0.51 4.01 3.81 2vhmR1 GLY 50 HA3 -0.02 -0.02 0.31 -0.51 4.01 3.76 2vhmR1 VAL 51 H -0.01 0.35 -0.88 -0.55 8.24 7.15 2vhmR1 VAL 51 HA 0.00 -0.08 0.04 -0.75 4.13 3.34 2vhmR1 VAL 51 HB -0.02 0.06 -0.04 -0.04 2.12 2.08 2vhmR1 VAL 51 HG13 -0.00 -0.03 -0.40 -0.04 0.97 0.50 2vhmR1 VAL 51 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.84 2vhmR1 PRO 52 HA 0.04 0.07 0.34 -0.51 4.44 4.38 2vhmR1 PRO 52 HB2 0.09 -0.04 0.12 -0.04 2.28 2.41 2vhmR1 PRO 52 HB3 0.07 -0.01 0.13 -0.04 2.02 2.16 2vhmR1 PRO 52 HG2 0.04 0.00 0.04 -0.04 2.03 2.07 2vhmR1 PRO 52 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 2vhmR1 PRO 52 HD2 0.02 0.07 0.07 -0.04 3.68 3.80 2vhmR1 PRO 52 HD3 0.01 0.15 -0.04 -0.04 3.65 3.73 2vhmR1 PHE 53 H 0.20 0.05 0.01 -0.55 8.34 8.04 2vhmR1 PHE 53 HA 0.02 0.02 0.35 -0.75 4.62 4.25 2vhmR1 PHE 53 HB2 0.01 -0.02 0.06 -0.04 3.15 3.17 2vhmR1 PHE 53 HB3 0.01 0.00 0.08 -0.04 3.06 3.11 2vhmR1 PHE 53 HD2 0.02 0.05 -0.07 -0.04 7.28 7.25 2vhmR1 PHE 53 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 2vhmR1 PHE 53 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.26 2vhmR1 VAL 54 H -0.25 0.16 0.15 -0.55 8.24 7.74 2vhmR1 VAL 54 HA -0.31 0.36 0.21 -0.75 4.13 3.64 2vhmR1 VAL 54 HB -2.43 -0.12 -0.16 -0.04 2.12 -0.62 2vhmR1 VAL 54 HG13 -0.28 -0.05 -0.21 -0.04 0.97 0.39 2vhmR1 VAL 54 HG23 -0.27 0.09 -0.01 -0.04 0.95 0.72 2vhmR1 ASP 55 H -0.78 0.02 -0.09 -0.55 8.40 7.00 2vhmR1 ASP 55 HA -0.13 0.06 0.46 -0.75 4.63 4.27 2vhmR1 ASP 55 HB2 0.08 -0.01 0.09 -0.04 2.71 2.83 2vhmR1 ASP 55 HB3 -0.00 0.01 -0.08 -0.04 2.70 2.58 2vhmR1 GLY 56 H -0.07 0.24 0.35 -0.55 8.43 8.41 2vhmR1 GLY 56 HA2 0.01 0.12 0.71 -0.51 4.01 4.34 2vhmR1 GLY 56 HA3 -0.02 0.01 0.37 -0.51 4.01 3.85 2vhmR1 GLY 57 H -0.03 0.10 -0.07 -0.55 8.43 7.89 2vhmR1 GLY 57 HA2 0.01 0.03 0.19 -0.51 4.01 3.73 2vhmR1 GLY 57 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 2vhmR1 VAL 58 H -0.01 0.12 0.11 -0.55 8.24 7.92 2vhmR1 VAL 58 HA -0.02 0.09 0.69 -0.75 4.13 4.13 2vhmR1 VAL 58 HB -0.00 0.02 0.11 -0.04 2.12 2.21 2vhmR1 VAL 58 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.85 2vhmR1 VAL 58 HG23 -0.02 -0.04 0.12 -0.04 0.95 0.97 2vhmR1 ILE 59 H -0.04 0.09 0.13 -0.55 8.25 7.88 2vhmR1 ILE 59 HA -0.06 -0.01 0.31 -0.75 4.18 3.66 2vhmR1 ILE 59 HB -0.04 0.01 0.15 -0.04 1.89 1.97 2vhmR1 ILE 59 HG12 -0.03 0.11 -0.18 -0.04 1.49 1.35 2vhmR1 ILE 59 HG13 -0.03 0.04 0.09 -0.04 1.21 1.27 2vhmR1 ILE 59 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.70 2vhmR1 ILE 59 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 2vhmR1 LYS 60 H -0.07 0.08 -0.23 -0.55 8.42 7.64 2vhmR1 LYS 60 HA -0.06 0.24 0.94 -0.75 4.32 4.69 2vhmR1 LYS 60 HB2 -0.08 -0.06 0.15 -0.04 1.87 1.85 2vhmR1 LYS 60 HB3 -0.07 0.01 0.08 -0.04 1.79 1.77 2vhmR1 LYS 60 HG2 -0.05 0.06 -0.25 -0.04 1.46 1.19 2vhmR1 LYS 60 HG3 -0.05 -0.01 -0.02 -0.04 1.46 1.34 2vhmR1 LYS 60 HD2 -0.04 0.14 0.03 -0.04 1.69 1.77 2vhmR1 LYS 60 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2vhmR1 LYS 60 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2vhmR1 LYS 60 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 2vhmR1 ALA 61 H -0.08 0.26 -0.03 -0.55 8.40 8.01 2vhmR1 ALA 61 HA -0.15 0.10 0.80 -0.75 4.34 4.34 2vhmR1 ALA 61 HB3 -0.12 0.01 0.02 -0.04 1.41 1.27 2vhmR1 GLU 62 H -0.12 0.16 0.01 -0.55 8.60 8.10 2vhmR1 GLU 62 HA -0.07 0.37 0.68 -0.75 4.29 4.51 2vhmR1 GLU 62 HB2 -0.09 -0.13 -0.01 -0.04 2.09 1.82 2vhmR1 GLU 62 HB3 -0.07 0.13 0.15 -0.04 1.99 2.16 2vhmR1 GLU 62 HG2 -0.14 0.05 -0.22 -0.04 2.34 1.99 2vhmR1 GLU 62 HG3 -0.10 0.10 -0.37 -0.04 2.34 1.93 2vhmR1 VAL 63 H -0.04 0.41 0.27 -0.55 8.24 8.34 2vhmR1 VAL 63 HA -0.02 0.02 0.64 -0.75 4.13 4.03 2vhmR1 VAL 63 HB -0.01 0.01 0.04 -0.04 2.12 2.12 2vhmR1 VAL 63 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 2vhmR1 VAL 63 HG23 -0.02 0.05 -0.25 -0.04 0.95 0.68 2vhmR1 VAL 64 H 0.04 -0.00 -0.24 -0.55 8.24 7.49 2vhmR1 VAL 64 HA 0.03 0.16 0.37 -0.75 4.13 3.93 2vhmR1 VAL 64 HB -0.00 -0.36 0.29 -0.04 2.12 2.00 2vhmR1 VAL 64 HG13 0.06 0.21 0.17 -0.04 0.97 1.37 2vhmR1 VAL 64 HG23 0.05 -0.04 0.03 -0.04 0.95 0.95 2vhmR1 ALA 65 H 0.01 -0.04 0.22 -0.55 8.40 8.04 2vhmR1 ALA 65 HA 0.03 0.22 0.44 -0.75 4.34 4.28 2vhmR1 ALA 65 HB3 0.02 0.17 0.04 -0.04 1.41 1.60 2vhmR1 HIS 66 H 0.01 0.07 0.19 -0.55 8.41 8.14 2vhmR1 HIS 66 HA -0.02 -0.03 0.31 -0.75 4.63 4.13 2vhmR1 HIS 66 HB2 -0.02 -0.09 -0.41 -0.04 3.26 2.70 2vhmR1 HIS 66 HB3 -0.02 0.65 0.11 -0.04 3.20 3.89 2vhmR1 HIS 66 HD2 -0.05 -0.05 -0.13 -0.04 6.97 6.70 2vhmR1 HIS 66 HE1 -0.05 0.02 0.17 -0.04 7.75 7.84 2vhmR1 GLY 67 H 0.05 -0.10 -0.15 -0.55 8.43 7.69 2vhmR1 GLY 67 HA2 0.02 0.22 0.15 -0.51 4.01 3.89 2vhmR1 GLY 67 HA3 0.02 -0.09 0.20 -0.51 4.01 3.64 2vhmR1 ARG 68 H 0.05 -0.28 -0.63 -0.55 8.46 7.05 2vhmR1 ARG 68 HA -0.04 0.07 0.27 -0.75 4.34 3.89 2vhmR1 ARG 68 HB2 -0.02 0.63 0.84 -0.04 1.90 3.32 2vhmR1 ARG 68 HB3 -0.02 -0.08 0.12 -0.04 1.80 1.78 2vhmR1 ARG 68 HG2 -0.03 0.02 0.04 -0.04 1.67 1.66 2vhmR1 ARG 68 HG3 -0.04 -0.06 -0.10 -0.04 1.67 1.43 2vhmR1 ARG 68 HD2 -0.05 0.00 -0.01 -0.04 3.22 3.12 2vhmR1 ARG 68 HD3 -0.07 -0.08 -0.01 -0.04 3.22 3.01 2vhmR1 GLY 69 H -0.03 0.16 -0.03 -0.55 8.43 7.98 2vhmR1 GLY 69 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 2vhmR1 GLY 69 HA3 0.05 -0.16 0.39 -0.51 4.01 3.78 2vhmR1 GLU 70 H -0.04 0.32 0.33 -0.55 8.60 8.66 2vhmR1 GLU 70 HA -0.09 0.06 0.60 -0.75 4.29 4.10 2vhmR1 GLU 70 HB2 -0.07 0.01 0.02 -0.04 2.09 2.00 2vhmR1 GLU 70 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.92 2vhmR1 GLU 70 HG2 -0.06 0.11 -0.28 -0.04 2.34 2.07 2vhmR1 GLU 70 HG3 -0.05 -0.29 -1.12 -0.04 2.34 0.83 2vhmR1 LYS 71 H -0.14 0.01 0.03 -0.55 8.42 7.77 2vhmR1 LYS 71 HA -0.11 -0.12 0.34 -0.75 4.32 3.67 2vhmR1 LYS 71 HB2 -0.08 0.50 0.07 -0.04 1.87 2.32 2vhmR1 LYS 71 HB3 -0.09 0.12 0.01 -0.04 1.79 1.79 2vhmR1 LYS 71 HG2 -0.04 0.01 -0.11 -0.04 1.46 1.29 2vhmR1 LYS 71 HG3 -0.04 -0.03 -0.05 -0.04 1.46 1.30 2vhmR1 LYS 71 HD2 -0.06 -0.08 0.04 -0.04 1.69 1.55 2vhmR1 LYS 71 HD3 -0.05 -0.03 -0.16 -0.04 1.68 1.40 2vhmR1 LYS 71 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.91 2vhmR1 LYS 71 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2vhmR1 VAL 72 H -0.11 0.04 0.07 -0.55 8.24 7.68 2vhmR1 VAL 72 HA -0.73 0.18 0.62 -0.75 4.13 3.45 2vhmR1 VAL 72 HB 0.05 -0.27 0.22 -0.04 2.12 2.08 2vhmR1 VAL 72 HG13 0.44 -0.00 -0.06 -0.04 0.97 1.30 2vhmR1 VAL 72 HG23 -0.06 0.01 0.01 -0.04 0.95 0.87 2vhmR1 LYS 73 H 0.10 0.11 0.05 -0.55 8.42 8.12 2vhmR1 LYS 73 HA 0.08 0.01 0.37 -0.75 4.32 4.02 2vhmR1 LYS 73 HB2 0.10 0.20 0.00 -0.04 1.87 2.13 2vhmR1 LYS 73 HB3 0.29 -0.08 0.29 -0.04 1.79 2.25 2vhmR1 LYS 73 HG2 0.06 0.05 -0.10 -0.04 1.46 1.43 2vhmR1 LYS 73 HG3 0.06 -0.05 0.02 -0.04 1.46 1.45 2vhmR1 LYS 73 HD2 0.12 0.11 0.02 -0.04 1.69 1.90 2vhmR1 LYS 73 HD3 0.09 -0.05 -0.03 -0.04 1.68 1.65 2vhmR1 LYS 73 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 2vhmR1 LYS 73 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2vhmR1 ILE 74 H 0.74 0.15 -0.26 -0.55 8.25 8.34 2vhmR1 ILE 74 HA -0.09 -0.05 0.31 -0.75 4.18 3.59 2vhmR1 ILE 74 HB 0.14 -0.07 -0.12 -0.04 1.89 1.80 2vhmR1 ILE 74 HG12 -0.09 -0.02 -0.17 -0.04 1.49 1.17 2vhmR1 ILE 74 HG13 -0.20 -0.02 -0.01 -0.04 1.21 0.94 2vhmR1 ILE 74 HG23 0.03 0.07 -0.03 -0.04 0.93 0.96 2vhmR1 ILE 74 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 2vhmR1 VAL 75 H -0.22 0.19 0.02 -0.55 8.24 7.68 2vhmR1 VAL 75 HA -0.12 0.10 0.46 -0.75 4.13 3.82 2vhmR1 VAL 75 HB -0.73 -0.03 -0.02 -0.04 2.12 1.30 2vhmR1 VAL 75 HG13 -0.21 0.04 -0.07 -0.04 0.97 0.69 2vhmR1 VAL 75 HG23 -0.47 -0.01 -0.06 -0.04 0.95 0.37 2vhmR1 LYS 76 H -0.02 0.14 0.03 -0.55 8.42 8.01 2vhmR1 LYS 76 HA -0.01 0.04 0.36 -0.75 4.32 3.96 2vhmR1 LYS 76 HB2 0.04 0.00 0.15 -0.04 1.87 2.02 2vhmR1 LYS 76 HB3 0.11 -0.14 0.12 -0.04 1.79 1.84 2vhmR1 LYS 76 HG2 0.03 0.03 -0.07 -0.04 1.46 1.40 2vhmR1 LYS 76 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2vhmR1 LYS 76 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2vhmR1 LYS 76 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 2vhmR1 LYS 76 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2vhmR1 LYS 76 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2vhmR1 PHE 77 H 0.37 -0.01 -0.07 -0.55 8.34 8.08 2vhmR1 PHE 77 HA -0.02 -0.09 0.35 -0.75 4.62 4.11 2vhmR1 PHE 77 HB2 -0.06 0.22 -0.25 -0.04 3.15 3.01 2vhmR1 PHE 77 HB3 -0.04 -0.01 0.04 -0.04 3.06 3.01 2vhmR1 PHE 77 HD2 -0.03 -0.04 -0.03 -0.04 7.28 7.14 2vhmR1 PHE 77 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.30 2vhmR1 PHE 77 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2vhmR1 ARG 78 H 0.01 0.14 0.03 -0.55 8.46 8.08 2vhmR1 ARG 78 HA 0.02 0.03 0.52 -0.75 4.34 4.17 2vhmR1 ARG 78 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.75 2vhmR1 ARG 78 HB3 0.01 -0.09 0.01 -0.04 1.80 1.68 2vhmR1 ARG 78 HG2 0.04 -0.40 0.20 -0.04 1.67 1.47 2vhmR1 ARG 78 HG3 0.06 0.97 0.36 -0.04 1.67 3.01 2vhmR1 ARG 78 HD2 0.00 0.12 -0.02 -0.04 3.22 3.29 2vhmR1 ARG 78 HD3 0.02 -0.05 -0.20 -0.04 3.22 2.94 2vhmR1 ARG 79 H -0.02 0.10 0.01 -0.55 8.46 7.99 2vhmR1 ARG 79 HA -0.06 0.11 0.19 -0.75 4.34 3.82 2vhmR1 ARG 79 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.89 2vhmR1 ARG 79 HB3 -0.04 -0.01 0.24 -0.04 1.80 1.94 2vhmR1 ARG 79 HG2 -0.07 0.04 0.01 -0.04 1.67 1.61 2vhmR1 ARG 79 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 2vhmR1 ARG 79 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 2vhmR1 ARG 79 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 2vhmR1 ARG 80 H -0.04 0.32 0.25 -0.55 8.46 8.44 2vhmR1 ARG 80 HA -0.03 -0.04 0.55 -0.75 4.34 4.07 2vhmR1 ARG 80 HB2 -0.04 -0.01 0.17 -0.04 1.90 1.98 2vhmR1 ARG 80 HB3 -0.04 0.08 -0.36 -0.04 1.80 1.44 2vhmR1 ARG 80 HG2 -0.04 -0.02 -0.12 -0.04 1.67 1.45 2vhmR1 ARG 80 HG3 -0.04 0.02 -0.84 -0.04 1.67 0.77 2vhmR1 ARG 80 HD2 -0.04 -0.03 0.00 -0.04 3.22 3.11 2vhmR1 ARG 80 HD3 -0.05 0.15 0.05 -0.04 3.22 3.33 2vhmR1 LYS 81 H -0.05 0.13 0.10 -0.55 8.42 8.04 2vhmR1 LYS 81 HA -0.05 0.13 0.33 -0.75 4.32 3.97 2vhmR1 LYS 81 HB2 -0.02 0.10 0.12 -0.04 1.87 2.02 2vhmR1 LYS 81 HB3 -0.09 -0.19 0.27 -0.04 1.79 1.74 2vhmR1 LYS 81 HG2 -0.02 0.53 0.41 -0.04 1.46 2.34 2vhmR1 LYS 81 HG3 0.01 -0.04 0.01 -0.04 1.46 1.41 2vhmR1 LYS 81 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 2vhmR1 LYS 81 HD3 -0.02 0.01 0.09 -0.04 1.68 1.71 2vhmR1 LYS 81 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2vhmR1 LYS 81 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 2vhmR1 HIS 82 H -0.27 -0.04 0.22 -0.55 8.41 7.78 2vhmR1 HIS 82 HA -0.26 0.17 0.67 -0.75 4.63 4.46 2vhmR1 HIS 82 HB2 -0.33 0.08 -0.15 -0.04 3.26 2.82 2vhmR1 HIS 82 HB3 -1.00 -0.00 -0.00 -0.04 3.20 2.15 2vhmR1 HIS 82 HD2 -0.11 0.02 0.04 -0.04 6.97 6.87 2vhmR1 HIS 82 HE1 0.08 0.00 0.06 -0.04 7.75 7.84 2vhmR1 TYR 83 H -0.15 -0.10 0.16 -0.55 8.29 7.66 2vhmR1 TYR 83 HA 0.01 0.14 0.21 -0.75 4.56 4.17 2vhmR1 TYR 83 HB2 0.04 0.00 0.23 -0.04 3.06 3.29 2vhmR1 TYR 83 HB3 0.06 0.07 0.25 -0.04 2.98 3.31 2vhmR1 TYR 83 HD2 0.14 0.04 -0.01 -0.04 7.15 7.28 2vhmR1 TYR 83 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.75 2vhmR1 ARG 84 H 0.00 0.08 -0.01 -0.55 8.46 7.97 2vhmR1 ARG 84 HA 0.03 0.08 0.31 -0.75 4.34 4.01 2vhmR1 ARG 84 HB2 0.03 0.05 0.11 -0.04 1.90 2.06 2vhmR1 ARG 84 HB3 0.09 0.40 0.05 -0.04 1.80 2.30 2vhmR1 ARG 84 HG2 0.04 -0.16 -0.05 -0.04 1.67 1.46 2vhmR1 ARG 84 HG3 0.02 0.00 -0.34 -0.04 1.67 1.30 2vhmR1 ARG 84 HD2 0.04 0.08 -0.05 -0.04 3.22 3.25 2vhmR1 ARG 84 HD3 0.09 -0.00 -0.09 -0.04 3.22 3.17 2vhmR1 LYS 85 H -0.00 0.27 -0.02 -0.55 8.42 8.12 2vhmR1 LYS 85 HA -0.02 0.12 1.01 -0.75 4.32 4.67 2vhmR1 LYS 85 HB2 -0.02 0.09 0.16 -0.04 1.87 2.06 2vhmR1 LYS 85 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.69 2vhmR1 LYS 85 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.41 2vhmR1 LYS 85 HG3 -0.01 0.10 0.11 -0.04 1.46 1.62 2vhmR1 LYS 85 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 2vhmR1 LYS 85 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2vhmR1 LYS 85 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2vhmR1 LYS 85 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2vhmR1 GLN 86 H -0.01 0.18 -0.22 -0.55 8.47 7.87 2vhmR1 GLN 86 HA -0.01 0.07 0.19 -0.75 4.36 3.85 2vhmR1 GLN 86 HB2 -0.03 0.04 -0.08 -0.04 2.15 2.03 2vhmR1 GLN 86 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 2vhmR1 GLN 86 HG2 -0.02 -0.00 -0.07 -0.04 2.40 2.27 2vhmR1 GLN 86 HG3 -0.02 -0.07 -0.26 -0.04 2.39 2.00 2vhmR1 GLN 86 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.90 2vhmR1 GLN 86 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.60 2vhmR1 GLN 87 H -0.01 -0.10 -1.22 -0.55 8.47 6.59 2vhmR1 GLN 87 HA -0.00 -0.11 0.17 -0.75 4.36 3.67 2vhmR1 GLN 87 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.12 2vhmR1 GLN 87 HB3 -0.01 0.04 0.16 -0.04 2.02 2.16 2vhmR1 GLN 87 HG2 -0.00 -0.01 -0.08 -0.04 2.40 2.27 2vhmR1 GLN 87 HG3 -0.00 0.03 -0.02 -0.04 2.39 2.36 2vhmR1 GLN 87 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 2vhmR1 GLN 87 HE22 -0.01 0.02 0.05 -0.04 7.69 7.70 2vhmR1 GLY 88 H 0.02 -0.05 -0.04 -0.55 8.43 7.81 2vhmR1 GLY 88 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 2vhmR1 GLY 88 HA3 0.02 0.10 0.66 -0.51 4.01 4.29 2vhmR1 HIS 89 H 0.05 0.33 0.19 -0.55 8.41 8.43 2vhmR1 HIS 89 HA -0.07 -0.01 0.34 -0.75 4.63 4.14 2vhmR1 HIS 89 HB2 -0.03 0.02 -0.19 -0.04 3.26 3.03 2vhmR1 HIS 89 HB3 -0.03 0.01 0.02 -0.04 3.20 3.16 2vhmR1 HIS 89 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.81 2vhmR1 HIS 89 HE1 -0.03 -0.03 0.05 -0.04 7.75 7.69 2vhmR1 ARG 90 H -0.43 0.26 0.21 -0.55 8.46 7.95 2vhmR1 ARG 90 HA -0.22 0.22 0.59 -0.75 4.34 4.18 2vhmR1 ARG 90 HB2 -0.19 0.21 0.03 -0.04 1.90 1.90 2vhmR1 ARG 90 HB3 -0.35 -0.07 0.07 -0.04 1.80 1.41 2vhmR1 ARG 90 HG2 -0.30 -0.08 -0.06 -0.04 1.67 1.19 2vhmR1 ARG 90 HG3 -0.69 -0.08 -0.10 -0.04 1.67 0.76 2vhmR1 ARG 90 HD2 -0.42 -0.53 0.21 -0.04 3.22 2.44 2vhmR1 ARG 90 HD3 -0.26 0.72 0.22 -0.04 3.22 3.86 2vhmR1 GLN 91 H -0.36 0.17 0.01 -0.55 8.47 7.74 2vhmR1 GLN 91 HA -0.57 0.10 0.72 -0.75 4.36 3.86 2vhmR1 GLN 91 HB2 -0.30 -0.06 -0.37 -0.04 2.15 1.38 2vhmR1 GLN 91 HB3 -0.14 -0.01 0.15 -0.04 2.02 1.97 2vhmR1 GLN 91 HG2 -0.24 0.05 0.10 -0.04 2.40 2.27 2vhmR1 GLN 91 HG3 -0.08 -0.05 0.00 -0.04 2.39 2.22 2vhmR1 GLN 91 HE21 0.20 -0.01 0.02 -0.04 6.97 7.15 2vhmR1 GLN 91 HE22 0.01 -0.04 0.05 -0.04 7.69 7.67 2vhmR1 TRP 92 H -0.81 0.05 0.07 -0.55 7.97 6.73 2vhmR1 TRP 92 HA -0.23 0.09 0.63 -0.75 4.62 4.35 2vhmR1 TRP 92 HB2 0.05 0.30 0.00 -0.04 3.23 3.54 2vhmR1 TRP 92 HB3 -0.06 -0.05 0.11 -0.04 3.23 3.19 2vhmR1 TRP 92 HD1 -0.04 -0.45 -0.22 -0.04 7.22 6.47 2vhmR1 TRP 92 HE1 -0.03 -0.07 -0.11 -0.04 10.20 9.96 2vhmR1 TRP 92 HE3 -0.01 0.01 -0.06 -0.04 7.59 7.49 2vhmR1 TRP 92 HZ2 -0.02 -0.02 -0.03 -0.04 7.44 7.33 2vhmR1 TRP 92 HZ3 -0.02 -0.00 -0.00 -0.04 7.13 7.07 2vhmR1 TRP 92 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.12 2vhmR1 PHE 93 H 0.08 0.16 0.17 -0.55 8.34 8.19 2vhmR1 PHE 93 HA 0.15 0.14 0.74 -0.75 4.62 4.89 2vhmR1 PHE 93 HB2 0.03 -0.05 -0.03 -0.04 3.15 3.07 2vhmR1 PHE 93 HB3 0.07 0.03 0.10 -0.04 3.06 3.22 2vhmR1 PHE 93 HD2 0.05 0.03 0.12 -0.04 7.28 7.44 2vhmR1 PHE 93 HE2 0.03 0.00 0.02 -0.04 7.38 7.39 2vhmR1 PHE 93 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 2vhmR1 THR 94 H 0.07 0.04 -0.00 -0.55 8.28 7.84 2vhmR1 THR 94 HA -0.35 0.17 0.18 -0.75 4.39 3.65 2vhmR1 THR 94 HB -0.13 0.03 0.05 -0.04 4.32 4.23 2vhmR1 THR 94 HG23 -0.30 0.01 -0.01 -0.04 1.22 0.87 2vhmR1 ASP 95 H -0.08 -0.11 -0.01 -0.55 8.40 7.65 2vhmR1 ASP 95 HA -0.11 0.07 0.35 -0.75 4.63 4.17 2vhmR1 ASP 95 HB2 -0.11 0.03 0.19 -0.04 2.71 2.79 2vhmR1 ASP 95 HB3 -0.07 0.62 0.64 -0.04 2.70 3.84 2vhmR1 VAL 96 H -0.07 0.29 -0.01 -0.55 8.24 7.90 2vhmR1 VAL 96 HA -0.01 0.09 0.69 -0.75 4.13 4.14 2vhmR1 VAL 96 HB 0.04 -0.20 -0.11 -0.04 2.12 1.81 2vhmR1 VAL 96 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.88 2vhmR1 VAL 96 HG23 -0.04 0.06 -0.55 -0.04 0.95 0.37 2vhmR1 LYS 97 H 0.02 -0.07 -0.27 -0.55 8.42 7.55 2vhmR1 LYS 97 HA -0.01 0.18 0.35 -0.75 4.32 4.09 2vhmR1 LYS 97 HB2 0.00 0.03 -0.13 -0.04 1.87 1.73 2vhmR1 LYS 97 HB3 0.01 -0.04 -0.10 -0.04 1.79 1.61 2vhmR1 LYS 97 HG2 -0.01 0.06 -0.16 -0.04 1.46 1.31 2vhmR1 LYS 97 HG3 -0.01 0.04 -0.24 -0.04 1.46 1.22 2vhmR1 LYS 97 HD2 -0.02 -0.04 -0.26 -0.04 1.69 1.33 2vhmR1 LYS 97 HD3 -0.02 0.05 -0.24 -0.04 1.68 1.42 2vhmR1 LYS 97 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.85 2vhmR1 LYS 97 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 2vhmR1 ILE 98 H 0.02 -0.07 0.02 -0.55 8.25 7.68 2vhmR1 ILE 98 HA 0.03 -0.54 0.32 -0.75 4.18 3.24 2vhmR1 ILE 98 HB 0.03 0.59 0.47 -0.04 1.89 2.94 2vhmR1 ILE 98 HG12 -0.00 0.31 -0.72 -0.04 1.49 1.04 2vhmR1 ILE 98 HG13 0.01 0.08 -0.08 -0.04 1.21 1.18 2vhmR1 ILE 98 HG23 0.03 -0.08 0.03 -0.04 0.93 0.87 2vhmR1 ILE 98 HD13 -0.01 -0.21 -0.03 -0.04 0.88 0.59 2vhmR1 THR 99 H 0.02 0.00 0.07 -0.55 8.28 7.82 2vhmR1 THR 99 HA 0.01 0.12 0.62 -0.75 4.39 4.38 2vhmR1 THR 99 HB 0.00 0.07 0.04 -0.04 4.32 4.39 2vhmR1 THR 99 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2vhmR1 GLY 100 H 0.02 -0.13 -0.00 -0.55 8.43 7.77 2vhmR1 GLY 100 HA2 0.00 0.30 0.50 -0.51 4.01 4.30 2vhmR1 GLY 100 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 2vhmR1 ILE 101 H -0.01 0.26 0.17 -0.55 8.25 8.12 2vhmR1 ILE 101 HA -0.02 0.01 0.60 -0.75 4.18 4.01 2vhmR1 ILE 101 HB -0.02 -0.13 0.16 -0.04 1.89 1.86 2vhmR1 ILE 101 HG12 -0.01 0.02 0.04 -0.04 1.49 1.51 2vhmR1 ILE 101 HG13 -0.01 -0.08 -0.00 -0.04 1.21 1.08 2vhmR1 ILE 101 HG23 -0.02 0.05 -0.09 -0.04 0.93 0.83 2vhmR1 ILE 101 HD13 -0.01 0.00 0.01 -0.04 0.88 0.85 2vhmR1 SER 102 H -0.04 0.01 0.23 -0.55 8.46 8.12 2vhmR1 SER 102 HA -0.06 0.08 0.09 -0.75 4.49 3.85 2vhmR1 SER 102 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.94 2vhmR1 SER 102 HB3 -0.05 0.10 0.00 -0.04 3.93 3.94 2vhmR1 ALA 103 H -0.06 0.07 -0.03 -0.55 8.40 7.83 2vhmR1 ALA 103 HA -0.07 0.26 0.14 -0.75 4.34 3.92 2vhmR1 ALA 103 HB3 -0.05 0.01 0.03 -0.04 1.41 1.37