============================================================================= 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. TRP 13 1.040 -2.375 11.620 -9.491 -99.200 -91.000 TRP6 13 1.020 -1.596 10.011 -7.968 -99.200 -91.000 HIS 20 0.900 -7.028 -9.807 -14.130 -99.200 -91.000 PHE 21 1.000 -5.673 -8.769 -5.420 -99.200 -91.000 PHE 30 1.000 -1.405 -6.199 -1.062 -99.200 -91.000 HIS 41 0.900 7.749 -0.947 0.109 -99.200 -91.000 PHE 42 1.000 3.461 -5.861 -5.907 -99.200 -91.000 HIS 46 0.900 9.132 -14.743 -6.867 -99.200 -91.000 TYR 59 0.840 0.857 6.490 -6.023 -99.200 -91.000 TRP 70 1.040 -11.605 10.693 -2.267 -99.200 -91.000 TRP6 70 1.020 -11.069 12.961 -2.557 -99.200 -91.000 PHE 83 1.000 -14.507 -6.398 -0.806 -99.200 -91.000 HIS 103 0.900 22.566 17.352 -10.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vaeA10 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 1vaeA10 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.61 1vaeA10 SER 2 H 0.00 0.10 0.02 -0.55 8.46 8.04 1vaeA10 SER 2 HA 0.00 0.13 0.52 -0.75 4.49 4.39 1vaeA10 SER 2 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 1vaeA10 SER 2 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1vaeA10 SER 3 H 0.01 0.77 -0.09 -0.55 8.46 8.60 1vaeA10 SER 3 HA 0.01 0.11 0.85 -0.75 4.49 4.70 1vaeA10 SER 3 HB2 0.00 0.06 -0.11 -0.04 3.95 3.87 1vaeA10 SER 3 HB3 0.01 0.03 -0.12 -0.04 3.93 3.80 1vaeA10 GLY 4 H 0.01 0.12 0.09 -0.55 8.43 8.10 1vaeA10 GLY 4 HA2 0.01 0.05 0.48 -0.51 4.01 4.04 1vaeA10 GLY 4 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1vaeA10 SER 5 H 0.01 0.24 0.21 -0.55 8.46 8.38 1vaeA10 SER 5 HA 0.01 0.16 0.93 -0.75 4.49 4.83 1vaeA10 SER 5 HB2 0.01 0.05 0.11 -0.04 3.95 4.09 1vaeA10 SER 5 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.84 1vaeA10 SER 6 H 0.01 0.35 0.18 -0.55 8.46 8.45 1vaeA10 SER 6 HA 0.01 0.07 0.56 -0.75 4.49 4.38 1vaeA10 SER 6 HB2 0.02 -0.07 0.09 -0.04 3.95 3.94 1vaeA10 SER 6 HB3 0.01 0.07 -0.20 -0.04 3.93 3.77 1vaeA10 GLY 7 H 0.01 0.07 0.07 -0.55 8.43 8.04 1vaeA10 GLY 7 HA2 0.01 0.16 0.56 -0.51 4.01 4.23 1vaeA10 GLY 7 HA3 0.01 -0.03 0.37 -0.51 4.01 3.84 1vaeA10 SER 8 H 0.01 0.15 -0.01 -0.55 8.46 8.06 1vaeA10 SER 8 HA 0.01 0.15 0.65 -0.75 4.49 4.55 1vaeA10 SER 8 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1vaeA10 SER 8 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 1vaeA10 ALA 9 H 0.02 0.19 -0.13 -0.55 8.40 7.93 1vaeA10 ALA 9 HA 0.01 0.11 0.52 -0.75 4.34 4.22 1vaeA10 ALA 9 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1vaeA10 SER 10 H 0.02 0.31 0.06 -0.55 8.46 8.31 1vaeA10 SER 10 HA 0.03 0.03 0.42 -0.75 4.49 4.22 1vaeA10 SER 10 HB2 0.03 -0.12 -0.40 -0.04 3.95 3.41 1vaeA10 SER 10 HB3 0.05 0.15 -0.07 -0.04 3.93 4.03 1vaeA10 LYS 11 H 0.06 0.08 0.14 -0.55 8.42 8.15 1vaeA10 LYS 11 HA -0.02 -0.00 0.42 -0.75 4.32 3.96 1vaeA10 LYS 11 HB2 0.22 -0.03 0.12 -0.04 1.87 2.15 1vaeA10 LYS 11 HB3 0.06 0.10 0.00 -0.04 1.79 1.91 1vaeA10 LYS 11 HG2 -0.03 -0.01 0.12 -0.04 1.46 1.50 1vaeA10 LYS 11 HG3 0.04 -0.05 0.11 -0.04 1.46 1.52 1vaeA10 LYS 11 HD2 0.16 0.03 0.01 -0.04 1.69 1.85 1vaeA10 LYS 11 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1vaeA10 LYS 11 HE2 0.04 0.00 0.01 -0.04 2.99 3.01 1vaeA10 LYS 11 HE3 0.02 -0.03 0.03 -0.04 2.99 2.98 1vaeA10 ARG 12 H -0.11 0.28 0.30 -0.55 8.46 8.37 1vaeA10 ARG 12 HA 0.09 0.18 1.00 -0.75 4.34 4.86 1vaeA10 ARG 12 HB2 -0.05 -0.05 0.11 -0.04 1.90 1.87 1vaeA10 ARG 12 HB3 -0.06 -0.01 -0.04 -0.04 1.80 1.66 1vaeA10 ARG 12 HG2 0.03 0.04 0.09 -0.04 1.67 1.79 1vaeA10 ARG 12 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 1vaeA10 ARG 12 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1vaeA10 ARG 12 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1vaeA10 TRP 13 H 0.24 0.21 0.22 -0.55 7.97 8.10 1vaeA10 TRP 13 HA -0.10 0.21 1.10 -0.75 4.62 5.07 1vaeA10 TRP 13 HB2 -0.09 -0.01 0.05 -0.04 3.23 3.14 1vaeA10 TRP 13 HB3 -0.12 0.04 0.05 -0.04 3.23 3.16 1vaeA10 TRP 13 HD1 -0.10 0.10 -0.39 -0.04 7.22 6.79 1vaeA10 TRP 13 HE1 -0.14 -0.05 -0.11 -0.04 10.20 9.87 1vaeA10 TRP 13 HE3 -0.26 -0.01 -0.30 -0.04 7.59 6.97 1vaeA10 TRP 13 HZ2 -0.23 -0.01 -0.01 -0.04 7.44 7.15 1vaeA10 TRP 13 HZ3 -1.29 0.02 -0.13 -0.04 7.13 5.69 1vaeA10 TRP 13 HH2 -0.80 0.04 -0.02 -0.04 7.19 6.36 1vaeA10 SER 14 H 0.12 0.34 0.28 -0.55 8.46 8.66 1vaeA10 SER 14 HA 0.05 0.16 0.69 -0.75 4.49 4.63 1vaeA10 SER 14 HB2 0.02 -0.01 0.20 -0.04 3.95 4.13 1vaeA10 SER 14 HB3 0.05 0.10 0.13 -0.04 3.93 4.17 1vaeA10 PRO 15 HA 0.04 0.14 0.55 -0.51 4.44 4.66 1vaeA10 PRO 15 HB2 0.03 0.10 -0.04 -0.04 2.28 2.33 1vaeA10 PRO 15 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1vaeA10 PRO 15 HG2 0.03 0.02 0.05 -0.04 2.03 2.10 1vaeA10 PRO 15 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1vaeA10 PRO 15 HD2 0.03 0.05 0.22 -0.04 3.68 3.95 1vaeA10 PRO 15 HD3 0.03 0.13 0.23 -0.04 3.65 4.00 1vaeA10 PRO 16 HA 0.05 0.34 0.54 -0.51 4.44 4.86 1vaeA10 PRO 16 HB2 0.02 0.02 -0.06 -0.04 2.28 2.23 1vaeA10 PRO 16 HB3 0.02 -0.03 -0.07 -0.04 2.02 1.90 1vaeA10 PRO 16 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1vaeA10 PRO 16 HG3 0.01 0.02 0.03 -0.04 2.03 2.04 1vaeA10 PRO 16 HD2 0.02 0.07 0.19 -0.04 3.68 3.93 1vaeA10 PRO 16 HD3 0.03 0.16 0.21 -0.04 3.65 4.00 1vaeA10 ARG 17 H 0.04 0.53 0.42 -0.55 8.46 8.90 1vaeA10 ARG 17 HA 0.03 0.14 0.63 -0.75 4.34 4.38 1vaeA10 ARG 17 HB2 0.02 0.04 0.07 -0.04 1.90 1.98 1vaeA10 ARG 17 HB3 0.03 0.03 0.10 -0.04 1.80 1.93 1vaeA10 ARG 17 HG2 0.04 0.11 0.21 -0.04 1.67 1.99 1vaeA10 ARG 17 HG3 0.02 -0.08 -0.09 -0.04 1.67 1.48 1vaeA10 ARG 17 HD2 0.01 -0.12 0.01 -0.04 3.22 3.07 1vaeA10 ARG 17 HD3 0.01 0.23 0.03 -0.04 3.22 3.45 1vaeA10 GLY 18 H 0.03 0.17 0.13 -0.55 8.43 8.22 1vaeA10 GLY 18 HA2 0.05 0.12 0.76 -0.51 4.01 4.42 1vaeA10 GLY 18 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 1vaeA10 ILE 19 H 0.04 0.37 0.10 -0.55 8.25 8.20 1vaeA10 ILE 19 HA -0.22 0.22 0.76 -0.75 4.18 4.19 1vaeA10 ILE 19 HB 0.12 -0.04 0.08 -0.04 1.89 2.02 1vaeA10 ILE 19 HG12 -0.03 0.11 -0.32 -0.04 1.49 1.21 1vaeA10 ILE 19 HG13 0.02 0.18 -0.04 -0.04 1.21 1.33 1vaeA10 ILE 19 HG23 0.00 -0.05 -0.17 -0.04 0.93 0.66 1vaeA10 ILE 19 HD13 -0.03 -0.07 -0.24 -0.04 0.88 0.50 1vaeA10 HIS 20 H -0.37 0.26 0.05 -0.55 8.41 7.80 1vaeA10 HIS 20 HA 0.03 0.28 0.95 -0.75 4.63 5.14 1vaeA10 HIS 20 HB2 0.03 -0.02 0.01 -0.04 3.26 3.24 1vaeA10 HIS 20 HB3 0.02 0.06 -0.04 -0.04 3.20 3.19 1vaeA10 HIS 20 HD2 0.05 -0.03 0.13 -0.04 6.97 7.08 1vaeA10 HIS 20 HE1 0.03 0.01 0.03 -0.04 7.75 7.77 1vaeA10 PHE 21 H -0.12 0.43 0.22 -0.55 8.34 8.32 1vaeA10 PHE 21 HA 0.07 0.19 0.56 -0.75 4.62 4.68 1vaeA10 PHE 21 HB2 0.05 -0.06 -0.05 -0.04 3.15 3.05 1vaeA10 PHE 21 HB3 0.01 0.10 -0.38 -0.04 3.06 2.75 1vaeA10 PHE 21 HD2 0.04 0.06 -0.42 -0.04 7.28 6.92 1vaeA10 PHE 21 HE2 0.09 -0.03 -0.19 -0.04 7.38 7.21 1vaeA10 PHE 21 HZ 0.09 0.02 -0.15 -0.04 7.32 7.24 1vaeA10 THR 22 H 0.29 0.20 0.08 -0.55 8.28 8.30 1vaeA10 THR 22 HA -0.09 0.18 0.82 -0.75 4.39 4.55 1vaeA10 THR 22 HB 0.10 -0.01 0.08 -0.04 4.32 4.45 1vaeA10 THR 22 HG23 0.06 0.03 -0.18 -0.04 1.22 1.09 1vaeA10 VAL 23 H -0.02 0.34 0.11 -0.55 8.24 8.12 1vaeA10 VAL 23 HA 0.42 -0.01 0.32 -0.75 4.13 4.10 1vaeA10 VAL 23 HB 0.11 0.23 0.22 -0.04 2.12 2.64 1vaeA10 VAL 23 HG13 0.14 0.00 -0.20 -0.04 0.97 0.86 1vaeA10 VAL 23 HG23 0.17 0.01 -0.01 -0.04 0.95 1.08 1vaeA10 GLU 24 H 0.16 0.14 0.01 -0.55 8.60 8.36 1vaeA10 GLU 24 HA 0.08 0.26 0.92 -0.75 4.29 4.79 1vaeA10 GLU 24 HB2 0.09 -0.08 0.07 -0.04 2.09 2.13 1vaeA10 GLU 24 HB3 0.06 -0.07 0.07 -0.04 1.99 2.00 1vaeA10 GLU 24 HG2 0.09 0.11 -0.02 -0.04 2.34 2.48 1vaeA10 GLU 24 HG3 0.15 0.03 -0.22 -0.04 2.34 2.26 1vaeA10 GLU 25 H 0.05 0.20 -0.09 -0.55 8.60 8.22 1vaeA10 GLU 25 HA 0.02 0.07 0.41 -0.75 4.29 4.04 1vaeA10 GLU 25 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 1vaeA10 GLU 25 HB3 0.03 0.04 0.12 -0.04 1.99 2.13 1vaeA10 GLU 25 HG2 0.04 -0.08 -0.06 -0.04 2.34 2.20 1vaeA10 GLU 25 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 1vaeA10 GLY 26 H 0.01 0.66 -0.02 -0.55 8.43 8.54 1vaeA10 GLY 26 HA2 0.00 0.09 0.46 -0.51 4.01 4.05 1vaeA10 GLY 26 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 1vaeA10 ASP 27 H 0.01 0.18 -0.01 -0.55 8.40 8.03 1vaeA10 ASP 27 HA -0.01 0.12 0.69 -0.75 4.63 4.68 1vaeA10 ASP 27 HB2 0.01 0.04 -0.25 -0.04 2.71 2.47 1vaeA10 ASP 27 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1vaeA10 LEU 28 H -0.07 0.17 0.17 -0.55 8.37 8.09 1vaeA10 LEU 28 HA -0.01 0.08 0.77 -0.75 4.35 4.43 1vaeA10 LEU 28 HB2 -0.28 0.11 0.20 -0.04 1.64 1.63 1vaeA10 LEU 28 HB3 -0.65 -0.06 0.12 -0.04 1.64 1.02 1vaeA10 LEU 28 HG -0.10 0.06 0.03 -0.04 1.64 1.60 1vaeA10 LEU 28 HD13 -0.28 0.02 -0.03 -0.04 0.93 0.60 1vaeA10 LEU 28 HD23 0.05 0.02 0.03 -0.04 0.89 0.94 1vaeA10 GLY 29 H 0.16 0.09 0.18 -0.55 8.43 8.32 1vaeA10 GLY 29 HA2 0.08 0.25 0.66 -0.51 4.01 4.49 1vaeA10 GLY 29 HA3 0.17 -0.10 0.45 -0.51 4.01 4.02 1vaeA10 PHE 30 H -0.17 0.28 -0.46 -0.55 8.34 7.43 1vaeA10 PHE 30 HA -0.02 0.14 0.44 -0.75 4.62 4.43 1vaeA10 PHE 30 HB2 -0.23 0.01 -0.07 -0.04 3.15 2.81 1vaeA10 PHE 30 HB3 -0.07 0.05 -0.28 -0.04 3.06 2.72 1vaeA10 PHE 30 HD2 -0.08 -0.02 -0.23 -0.04 7.28 6.90 1vaeA10 PHE 30 HE2 -0.03 0.02 -0.13 -0.04 7.38 7.20 1vaeA10 PHE 30 HZ 0.08 0.05 -0.13 -0.04 7.32 7.28 1vaeA10 THR 31 H 0.15 0.25 0.15 -0.55 8.28 8.28 1vaeA10 THR 31 HA -0.16 0.16 0.70 -0.75 4.39 4.34 1vaeA10 THR 31 HB -0.05 0.09 -0.01 -0.04 4.32 4.30 1vaeA10 THR 31 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 1vaeA10 LEU 32 H -0.00 0.23 0.15 -0.55 8.37 8.20 1vaeA10 LEU 32 HA 0.04 0.30 1.01 -0.75 4.35 4.95 1vaeA10 LEU 32 HB2 0.02 -0.05 0.13 -0.04 1.64 1.70 1vaeA10 LEU 32 HB3 0.03 0.07 0.03 -0.04 1.64 1.72 1vaeA10 LEU 32 HG 0.09 -0.15 -0.31 -0.04 1.64 1.23 1vaeA10 LEU 32 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 1vaeA10 LEU 32 HD23 0.15 0.07 -0.08 -0.04 0.89 1.00 1vaeA10 ARG 33 H -0.02 0.23 0.12 -0.55 8.46 8.24 1vaeA10 ARG 33 HA -0.01 0.25 0.98 -0.75 4.34 4.80 1vaeA10 ARG 33 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.87 1vaeA10 ARG 33 HB3 -0.03 0.03 -0.13 -0.04 1.80 1.63 1vaeA10 ARG 33 HG2 -0.12 -0.01 -0.13 -0.04 1.67 1.37 1vaeA10 ARG 33 HG3 -0.08 -0.06 -0.08 -0.04 1.67 1.41 1vaeA10 ARG 33 HD2 -0.13 0.00 -0.15 -0.04 3.22 2.90 1vaeA10 ARG 33 HD3 -0.11 0.01 -0.11 -0.04 3.22 2.98 1vaeA10 GLY 34 H -0.02 0.14 0.15 -0.55 8.43 8.15 1vaeA10 GLY 34 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 1vaeA10 GLY 34 HA3 -0.00 0.14 0.64 -0.51 4.01 4.28 1vaeA10 ASN 35 H 0.03 0.13 0.02 -0.55 8.53 8.17 1vaeA10 ASN 35 HA 0.02 0.14 0.97 -0.75 4.76 5.14 1vaeA10 ASN 35 HB2 0.04 0.12 0.06 -0.04 2.88 3.05 1vaeA10 ASN 35 HB3 0.03 -0.00 0.04 -0.04 2.79 2.82 1vaeA10 ASN 35 HD21 0.04 0.15 0.12 -0.04 7.03 7.30 1vaeA10 ASN 35 HD22 0.05 0.06 0.06 -0.04 7.74 7.87 1vaeA10 THR 36 H 0.04 0.22 0.07 -0.55 8.28 8.07 1vaeA10 THR 36 HA 0.02 -0.15 0.27 -0.75 4.39 3.78 1vaeA10 THR 36 HB 0.03 0.22 -0.12 -0.04 4.32 4.41 1vaeA10 THR 36 HG23 0.04 -0.05 -0.06 -0.04 1.22 1.11 1vaeA10 PRO 37 HA -0.03 0.14 0.38 -0.51 4.44 4.41 1vaeA10 PRO 37 HB2 0.05 0.07 -0.06 -0.04 2.28 2.30 1vaeA10 PRO 37 HB3 -0.19 0.12 0.20 -0.04 2.02 2.10 1vaeA10 PRO 37 HG2 -0.06 -0.04 0.06 -0.04 2.03 1.94 1vaeA10 PRO 37 HG3 -0.63 0.02 0.09 -0.04 2.03 1.46 1vaeA10 PRO 37 HD2 0.14 -0.00 0.22 -0.04 3.68 4.00 1vaeA10 PRO 37 HD3 -0.23 0.11 0.32 -0.04 3.65 3.81 1vaeA10 VAL 38 H 0.02 0.24 0.04 -0.55 8.24 8.00 1vaeA10 VAL 38 HA 0.01 0.02 0.21 -0.75 4.13 3.62 1vaeA10 VAL 38 HB 0.01 -0.03 -0.04 -0.04 2.12 2.01 1vaeA10 VAL 38 HG13 0.02 0.05 -0.46 -0.04 0.97 0.53 1vaeA10 VAL 38 HG23 0.03 0.01 -0.04 -0.04 0.95 0.91 1vaeA10 GLN 39 H -0.08 0.19 0.22 -0.55 8.47 8.26 1vaeA10 GLN 39 HA -0.32 0.38 0.83 -0.75 4.36 4.50 1vaeA10 GLN 39 HB2 -0.21 -0.01 0.07 -0.04 2.15 1.96 1vaeA10 GLN 39 HB3 -0.25 -0.14 0.05 -0.04 2.02 1.63 1vaeA10 GLN 39 HG2 -1.07 0.01 -0.43 -0.04 2.40 0.87 1vaeA10 GLN 39 HG3 -1.21 0.12 -0.18 -0.04 2.39 1.08 1vaeA10 GLN 39 HE21 -0.09 -0.01 -0.03 -0.04 6.97 6.81 1vaeA10 GLN 39 HE22 -0.15 -0.02 -0.04 -0.04 7.69 7.43 1vaeA10 VAL 40 H -0.23 0.08 0.22 -0.55 8.24 7.76 1vaeA10 VAL 40 HA -0.10 0.30 1.05 -0.75 4.13 4.62 1vaeA10 VAL 40 HB -0.33 -0.09 0.25 -0.04 2.12 1.91 1vaeA10 VAL 40 HG13 -0.87 -0.04 -0.18 -0.04 0.97 -0.16 1vaeA10 VAL 40 HG23 -0.24 0.01 -0.30 -0.04 0.95 0.37 1vaeA10 HIS 41 H 0.05 0.47 0.11 -0.55 8.41 8.49 1vaeA10 HIS 41 HA -0.06 0.17 0.96 -0.75 4.63 4.94 1vaeA10 HIS 41 HB2 -0.04 -0.03 -0.08 -0.04 3.26 3.07 1vaeA10 HIS 41 HB3 -0.01 -0.05 0.09 -0.04 3.20 3.19 1vaeA10 HIS 41 HD2 -0.00 -0.03 -0.08 -0.04 6.97 6.82 1vaeA10 HIS 41 HE1 0.00 0.02 -0.02 -0.04 7.75 7.70 1vaeA10 PHE 42 H -0.02 0.19 -0.03 -0.55 8.34 7.92 1vaeA10 PHE 42 HA 0.01 0.01 0.49 -0.75 4.62 4.38 1vaeA10 PHE 42 HB2 -0.09 -0.01 0.08 -0.04 3.15 3.10 1vaeA10 PHE 42 HB3 -0.09 0.06 -0.16 -0.04 3.06 2.83 1vaeA10 PHE 42 HD2 -0.06 0.06 -0.05 -0.04 7.28 7.20 1vaeA10 PHE 42 HE2 -0.17 -0.17 -0.49 -0.04 7.38 6.51 1vaeA10 PHE 42 HZ -0.22 0.02 -0.50 -0.04 7.32 6.59 1vaeA10 LEU 43 H 0.16 0.27 0.25 -0.55 8.37 8.50 1vaeA10 LEU 43 HA -0.07 0.21 0.82 -0.75 4.35 4.56 1vaeA10 LEU 43 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.52 1vaeA10 LEU 43 HB3 -0.01 0.02 0.01 -0.04 1.64 1.61 1vaeA10 LEU 43 HG -0.01 0.14 -0.13 -0.04 1.64 1.59 1vaeA10 LEU 43 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 1vaeA10 LEU 43 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.71 1vaeA10 ASP 44 H 0.08 0.18 0.16 -0.55 8.40 8.27 1vaeA10 ASP 44 HA -0.07 0.34 0.99 -0.75 4.63 5.14 1vaeA10 ASP 44 HB2 0.03 -0.03 0.02 -0.04 2.71 2.69 1vaeA10 ASP 44 HB3 -0.01 -0.13 -0.16 -0.04 2.70 2.35 1vaeA10 PRO 45 HA -0.40 0.09 0.47 -0.51 4.44 4.08 1vaeA10 PRO 45 HB2 -0.59 0.06 0.01 -0.04 2.28 1.72 1vaeA10 PRO 45 HB3 -0.30 0.04 0.05 -0.04 2.02 1.77 1vaeA10 PRO 45 HG2 -0.85 0.06 0.02 -0.04 2.03 1.22 1vaeA10 PRO 45 HG3 -0.24 0.08 0.03 -0.04 2.03 1.85 1vaeA10 PRO 45 HD2 -0.29 0.10 0.18 -0.04 3.68 3.62 1vaeA10 PRO 45 HD3 -0.17 0.27 0.14 -0.04 3.65 3.84 1vaeA10 HIS 46 H -0.30 0.08 -0.49 -0.55 8.41 7.15 1vaeA10 HIS 46 HA -0.07 0.20 0.79 -0.75 4.63 4.80 1vaeA10 HIS 46 HB2 -0.02 0.02 0.19 -0.04 3.26 3.40 1vaeA10 HIS 46 HB3 -0.03 0.07 0.07 -0.04 3.20 3.27 1vaeA10 HIS 46 HD2 -0.02 0.01 0.00 -0.04 6.97 6.92 1vaeA10 HIS 46 HE1 -0.04 0.02 -0.06 -0.04 7.75 7.63 1vaeA10 CYS 47 H -0.06 0.07 -0.25 -0.55 8.50 7.72 1vaeA10 CYS 47 HA 0.06 0.31 0.92 -0.75 4.58 5.12 1vaeA10 CYS 47 HB2 0.12 -0.12 0.25 -0.04 2.97 3.18 1vaeA10 CYS 47 HB3 0.08 0.08 0.14 -0.04 2.97 3.22 1vaeA10 SER 48 H 0.05 -0.11 0.17 -0.55 8.46 8.03 1vaeA10 SER 48 HA 0.04 0.31 0.74 -0.75 4.49 4.84 1vaeA10 SER 48 HB2 0.11 -0.13 0.07 -0.04 3.95 3.95 1vaeA10 SER 48 HB3 0.17 0.03 0.02 -0.04 3.93 4.11 1vaeA10 ALA 49 H -0.09 0.09 0.14 -0.55 8.40 8.00 1vaeA10 ALA 49 HA -0.65 0.15 0.32 -0.75 4.34 3.40 1vaeA10 ALA 49 HB3 -0.58 0.03 -0.01 -0.04 1.41 0.80 1vaeA10 SER 50 H 0.04 -0.05 -0.16 -0.55 8.46 7.74 1vaeA10 SER 50 HA -0.24 0.18 0.42 -0.75 4.49 4.10 1vaeA10 SER 50 HB2 -1.11 -0.05 0.08 -0.04 3.95 2.83 1vaeA10 SER 50 HB3 -0.41 0.01 -0.06 -0.04 3.93 3.44 1vaeA10 LEU 51 H -0.09 -0.13 -0.36 -0.55 8.37 7.24 1vaeA10 LEU 51 HA -0.06 0.11 0.35 -0.75 4.35 4.00 1vaeA10 LEU 51 HB2 0.00 0.01 -0.05 -0.04 1.64 1.56 1vaeA10 LEU 51 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 1vaeA10 LEU 51 HG -0.04 -0.21 -0.13 -0.04 1.64 1.22 1vaeA10 LEU 51 HD13 0.04 0.07 -0.16 -0.04 0.93 0.84 1vaeA10 LEU 51 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 1vaeA10 ALA 52 H -0.06 0.12 -0.68 -0.55 8.40 7.23 1vaeA10 ALA 52 HA 0.01 0.10 0.50 -0.75 4.34 4.19 1vaeA10 ALA 52 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 1vaeA10 GLY 53 H -0.06 0.25 0.09 -0.55 8.43 8.16 1vaeA10 GLY 53 HA2 -0.04 0.08 0.23 -0.51 4.01 3.77 1vaeA10 GLY 53 HA3 -0.08 0.09 0.60 -0.51 4.01 4.11 1vaeA10 ALA 54 H 0.01 0.28 0.30 -0.55 8.40 8.44 1vaeA10 ALA 54 HA 0.03 0.21 0.90 -0.75 4.34 4.73 1vaeA10 ALA 54 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 1vaeA10 LYS 55 H 0.09 0.20 0.12 -0.55 8.42 8.27 1vaeA10 LYS 55 HA 0.25 0.18 0.84 -0.75 4.32 4.84 1vaeA10 LYS 55 HB2 0.06 -0.01 0.10 -0.04 1.87 1.97 1vaeA10 LYS 55 HB3 0.05 0.05 -0.21 -0.04 1.79 1.64 1vaeA10 LYS 55 HG2 0.05 -0.04 -0.14 -0.04 1.46 1.29 1vaeA10 LYS 55 HG3 0.06 0.11 -0.53 -0.04 1.46 1.06 1vaeA10 LYS 55 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 1vaeA10 LYS 55 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1vaeA10 LYS 55 HE2 0.05 0.15 -0.12 -0.04 2.99 3.02 1vaeA10 LYS 55 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1vaeA10 GLU 56 H 0.16 0.16 0.15 -0.55 8.60 8.52 1vaeA10 GLU 56 HA 0.06 0.08 0.63 -0.75 4.29 4.30 1vaeA10 GLU 56 HB2 0.16 -0.01 0.17 -0.04 2.09 2.37 1vaeA10 GLU 56 HB3 0.08 0.04 0.12 -0.04 1.99 2.19 1vaeA10 GLU 56 HG2 0.10 0.02 0.12 -0.04 2.34 2.54 1vaeA10 GLU 56 HG3 0.14 -0.10 0.17 -0.04 2.34 2.52 1vaeA10 GLY 57 H -0.08 0.32 0.40 -0.55 8.43 8.52 1vaeA10 GLY 57 HA2 -0.19 -0.02 0.36 -0.51 4.01 3.65 1vaeA10 GLY 57 HA3 -0.03 0.17 0.74 -0.51 4.01 4.38 1vaeA10 ASP 58 H -0.14 0.10 0.20 -0.55 8.40 8.00 1vaeA10 ASP 58 HA 0.10 0.24 0.61 -0.75 4.63 4.83 1vaeA10 ASP 58 HB2 -0.16 -0.06 0.17 -0.04 2.71 2.62 1vaeA10 ASP 58 HB3 -0.04 -0.01 -0.11 -0.04 2.70 2.49 1vaeA10 TYR 59 H 0.43 0.37 0.28 -0.55 8.29 8.82 1vaeA10 TYR 59 HA 0.03 0.36 0.93 -0.75 4.56 5.14 1vaeA10 TYR 59 HB2 0.21 -0.12 0.16 -0.04 3.06 3.27 1vaeA10 TYR 59 HB3 0.06 0.10 -0.06 -0.04 2.98 3.04 1vaeA10 TYR 59 HD2 0.20 0.24 0.12 -0.04 7.15 7.68 1vaeA10 TYR 59 HE2 0.07 -0.03 0.09 -0.04 6.85 6.95 1vaeA10 ILE 60 H 0.02 0.43 0.11 -0.55 8.25 8.27 1vaeA10 ILE 60 HA 0.03 0.11 0.50 -0.75 4.18 4.06 1vaeA10 ILE 60 HB 0.03 0.05 0.08 -0.04 1.89 2.01 1vaeA10 ILE 60 HG12 0.01 -0.04 -0.12 -0.04 1.49 1.29 1vaeA10 ILE 60 HG13 -0.03 0.01 -0.14 -0.04 1.21 1.01 1vaeA10 ILE 60 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.72 1vaeA10 ILE 60 HD13 0.06 -0.02 -0.13 -0.04 0.88 0.75 1vaeA10 VAL 61 H 0.02 0.47 0.40 -0.55 8.24 8.57 1vaeA10 VAL 61 HA -0.08 0.21 0.69 -0.75 4.13 4.20 1vaeA10 VAL 61 HB -0.08 -0.06 -0.01 -0.04 2.12 1.93 1vaeA10 VAL 61 HG13 -0.08 0.09 -0.14 -0.04 0.97 0.79 1vaeA10 VAL 61 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 1vaeA10 SER 62 H 0.03 0.30 0.33 -0.55 8.46 8.57 1vaeA10 SER 62 HA 0.05 0.06 0.64 -0.75 4.49 4.50 1vaeA10 SER 62 HB2 0.03 -0.05 -0.05 -0.04 3.95 3.84 1vaeA10 SER 62 HB3 0.04 -0.07 0.08 -0.04 3.93 3.94 1vaeA10 ILE 63 H 0.08 0.19 0.16 -0.55 8.25 8.13 1vaeA10 ILE 63 HA 0.07 0.23 0.94 -0.75 4.18 4.66 1vaeA10 ILE 63 HB 0.19 -0.00 0.03 -0.04 1.89 2.07 1vaeA10 ILE 63 HG12 0.13 0.04 -0.13 -0.04 1.49 1.49 1vaeA10 ILE 63 HG13 0.10 -0.14 -0.67 -0.04 1.21 0.46 1vaeA10 ILE 63 HG23 0.19 0.03 -0.19 -0.04 0.93 0.92 1vaeA10 ILE 63 HD13 0.15 0.01 -0.20 -0.04 0.88 0.80 1vaeA10 GLN 64 H -0.02 1.06 0.19 -0.55 8.47 9.15 1vaeA10 GLN 64 HA -0.11 -0.06 0.53 -0.75 4.36 3.96 1vaeA10 GLN 64 HB2 -0.30 0.07 -0.39 -0.04 2.15 1.48 1vaeA10 GLN 64 HB3 -0.22 0.06 0.13 -0.04 2.02 1.96 1vaeA10 GLN 64 HG2 -0.30 -0.28 0.20 -0.04 2.40 1.97 1vaeA10 GLN 64 HG3 -0.81 0.08 0.01 -0.04 2.39 1.63 1vaeA10 GLN 64 HE21 -0.16 -0.06 0.09 -0.04 6.97 6.80 1vaeA10 GLN 64 HE22 -0.13 0.01 0.03 -0.04 7.69 7.57 1vaeA10 GLY 65 H 0.03 0.49 -0.19 -0.55 8.43 8.22 1vaeA10 GLY 65 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 1vaeA10 GLY 65 HA3 0.00 0.08 0.43 -0.51 4.01 4.02 1vaeA10 VAL 66 H 0.06 0.00 0.13 -0.55 8.24 7.89 1vaeA10 VAL 66 HA 0.06 0.26 0.96 -0.75 4.13 4.65 1vaeA10 VAL 66 HB 0.13 -0.01 0.09 -0.04 2.12 2.30 1vaeA10 VAL 66 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 1vaeA10 VAL 66 HG23 0.13 0.01 -0.14 -0.04 0.95 0.90 1vaeA10 ASP 67 H 0.08 0.18 0.17 -0.55 8.40 8.28 1vaeA10 ASP 67 HA 0.08 0.27 0.85 -0.75 4.63 5.07 1vaeA10 ASP 67 HB2 0.10 0.03 0.20 -0.04 2.71 3.00 1vaeA10 ASP 67 HB3 0.20 -0.10 0.15 -0.04 2.70 2.91 1vaeA10 CYS 68 H 0.05 1.14 0.24 -0.55 8.50 9.39 1vaeA10 CYS 68 HA 0.08 0.05 0.84 -0.75 4.58 4.80 1vaeA10 CYS 68 HB2 0.05 -0.06 -0.52 -0.04 2.97 2.41 1vaeA10 CYS 68 HB3 0.05 0.06 -0.10 -0.04 2.97 2.94 1vaeA10 LYS 69 H 0.06 -0.02 -0.07 -0.55 8.42 7.84 1vaeA10 LYS 69 HA -0.21 0.38 0.95 -0.75 4.32 4.68 1vaeA10 LYS 69 HB2 -0.20 0.01 0.15 -0.04 1.87 1.79 1vaeA10 LYS 69 HB3 -0.76 -0.02 0.01 -0.04 1.79 0.97 1vaeA10 LYS 69 HG2 -0.51 0.04 0.14 -0.04 1.46 1.09 1vaeA10 LYS 69 HG3 -0.32 -0.01 0.05 -0.04 1.46 1.15 1vaeA10 LYS 69 HD2 -0.82 -0.02 -0.02 -0.04 1.69 0.79 1vaeA10 LYS 69 HD3 -0.67 0.02 -0.01 -0.04 1.68 0.98 1vaeA10 LYS 69 HE2 -0.21 -0.01 0.01 -0.04 2.99 2.73 1vaeA10 LYS 69 HE3 -0.26 -0.02 -0.02 -0.04 2.99 2.65 1vaeA10 TRP 70 H 0.22 -0.15 0.03 -0.55 7.97 7.53 1vaeA10 TRP 70 HA -0.03 0.25 0.82 -0.75 4.62 4.90 1vaeA10 TRP 70 HB2 -0.02 -0.03 0.01 -0.04 3.23 3.15 1vaeA10 TRP 70 HB3 -0.02 0.03 0.03 -0.04 3.23 3.22 1vaeA10 TRP 70 HD1 -0.03 -0.09 0.01 -0.04 7.22 7.07 1vaeA10 TRP 70 HE1 -0.05 0.02 -0.02 -0.04 10.20 10.11 1vaeA10 TRP 70 HE3 -0.03 0.00 -0.02 -0.04 7.59 7.50 1vaeA10 TRP 70 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.33 1vaeA10 TRP 70 HZ3 -0.03 0.00 -0.02 -0.04 7.13 7.04 1vaeA10 TRP 70 HH2 -0.04 0.01 -0.02 -0.04 7.19 7.10 1vaeA10 LEU 71 H 0.18 -0.12 -0.02 -0.55 8.37 7.86 1vaeA10 LEU 71 HA 0.10 -0.01 0.32 -0.75 4.35 4.01 1vaeA10 LEU 71 HB2 0.07 0.06 -0.01 -0.04 1.64 1.72 1vaeA10 LEU 71 HB3 0.06 -0.17 0.04 -0.04 1.64 1.53 1vaeA10 LEU 71 HG 0.12 0.14 0.24 -0.04 1.64 2.09 1vaeA10 LEU 71 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1vaeA10 LEU 71 HD23 0.09 -0.03 0.03 -0.04 0.89 0.93 1vaeA10 THR 72 H 0.05 -0.11 0.11 -0.55 8.28 7.78 1vaeA10 THR 72 HA 0.04 0.60 0.82 -0.75 4.39 5.10 1vaeA10 THR 72 HB 0.03 0.09 0.23 -0.04 4.32 4.63 1vaeA10 THR 72 HG23 0.04 0.04 0.02 -0.04 1.22 1.27 1vaeA10 VAL 73 H 0.02 0.20 0.16 -0.55 8.24 8.07 1vaeA10 VAL 73 HA 0.02 0.16 0.52 -0.75 4.13 4.08 1vaeA10 VAL 73 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 1vaeA10 VAL 73 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 1vaeA10 VAL 73 HG23 0.01 0.12 -0.38 -0.04 0.95 0.66 1vaeA10 SER 74 H 0.01 0.08 0.04 -0.55 8.46 8.05 1vaeA10 SER 74 HA -0.00 0.15 0.42 -0.75 4.49 4.30 1vaeA10 SER 74 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1vaeA10 SER 74 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 1vaeA10 GLU 75 H 0.02 0.06 -0.07 -0.55 8.60 8.06 1vaeA10 GLU 75 HA 0.00 0.10 0.29 -0.75 4.29 3.93 1vaeA10 GLU 75 HB2 0.03 -0.26 0.11 -0.04 2.09 1.93 1vaeA10 GLU 75 HB3 0.03 0.12 -0.04 -0.04 1.99 2.06 1vaeA10 GLU 75 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 1vaeA10 GLU 75 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1vaeA10 VAL 76 H 0.03 0.27 -0.49 -0.55 8.24 7.50 1vaeA10 VAL 76 HA 0.04 0.03 0.31 -0.75 4.13 3.76 1vaeA10 VAL 76 HB 0.05 0.10 0.07 -0.04 2.12 2.30 1vaeA10 VAL 76 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.80 1vaeA10 VAL 76 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 1vaeA10 MET 77 H 0.02 0.65 -0.11 -0.55 8.47 8.48 1vaeA10 MET 77 HA 0.02 -0.05 0.34 -0.75 4.52 4.07 1vaeA10 MET 77 HB2 -0.00 0.14 0.39 -0.04 2.15 2.63 1vaeA10 MET 77 HB3 -0.01 -0.06 -0.00 -0.04 2.03 1.91 1vaeA10 MET 77 HG2 -0.00 0.04 0.11 -0.04 2.63 2.74 1vaeA10 MET 77 HG3 -0.02 -0.05 0.02 -0.04 2.56 2.47 1vaeA10 MET 77 HE3 -0.12 -0.00 0.01 -0.04 2.10 1.95 1vaeA10 LYS 78 H -0.01 0.68 -0.31 -0.55 8.42 8.22 1vaeA10 LYS 78 HA -0.05 -0.00 0.53 -0.75 4.32 4.04 1vaeA10 LYS 78 HB2 -0.03 0.11 0.07 -0.04 1.87 1.98 1vaeA10 LYS 78 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.66 1vaeA10 LYS 78 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 1vaeA10 LYS 78 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1vaeA10 LYS 78 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1vaeA10 LYS 78 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.60 1vaeA10 LYS 78 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1vaeA10 LYS 78 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1vaeA10 LEU 79 H -0.03 0.50 -0.02 -0.55 8.37 8.27 1vaeA10 LEU 79 HA -0.27 0.02 0.42 -0.75 4.35 3.77 1vaeA10 LEU 79 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 1vaeA10 LEU 79 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 1vaeA10 LEU 79 HG -0.09 0.01 0.05 -0.04 1.64 1.57 1vaeA10 LEU 79 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 1vaeA10 LEU 79 HD23 0.19 -0.02 -0.03 -0.04 0.89 0.99 1vaeA10 LEU 80 H -0.00 0.42 -0.47 -0.55 8.37 7.77 1vaeA10 LEU 80 HA 0.18 0.11 0.60 -0.75 4.35 4.49 1vaeA10 LEU 80 HB2 0.10 0.09 -0.01 -0.04 1.64 1.79 1vaeA10 LEU 80 HB3 0.15 -0.07 -0.12 -0.04 1.64 1.56 1vaeA10 LEU 80 HG 0.21 0.01 -0.20 -0.04 1.64 1.62 1vaeA10 LEU 80 HD13 0.36 -0.02 -0.16 -0.04 0.93 1.08 1vaeA10 LEU 80 HD23 0.37 -0.02 -0.08 -0.04 0.89 1.12 1vaeA10 LYS 81 H -0.02 0.74 0.11 -0.55 8.42 8.70 1vaeA10 LYS 81 HA 0.01 -0.06 0.32 -0.75 4.32 3.83 1vaeA10 LYS 81 HB2 -0.04 0.03 0.21 -0.04 1.87 2.03 1vaeA10 LYS 81 HB3 -0.03 -0.01 -0.00 -0.04 1.79 1.71 1vaeA10 LYS 81 HG2 -0.02 -0.07 0.00 -0.04 1.46 1.34 1vaeA10 LYS 81 HG3 -0.01 0.01 0.07 -0.04 1.46 1.48 1vaeA10 LYS 81 HD2 -0.03 -0.01 -0.14 -0.04 1.69 1.47 1vaeA10 LYS 81 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1vaeA10 LYS 81 HE2 -0.04 -0.03 -0.00 -0.04 2.99 2.87 1vaeA10 LYS 81 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.79 1vaeA10 SER 82 H -0.16 0.71 -0.12 -0.55 8.46 8.34 1vaeA10 SER 82 HA -0.11 -0.02 0.32 -0.75 4.49 3.93 1vaeA10 SER 82 HB2 -0.26 0.09 0.11 -0.04 3.95 3.85 1vaeA10 SER 82 HB3 -0.76 0.05 -0.03 -0.04 3.93 3.15 1vaeA10 PHE 83 H -0.16 0.20 -0.82 -0.55 8.34 7.02 1vaeA10 PHE 83 HA -0.00 0.14 0.62 -0.75 4.62 4.62 1vaeA10 PHE 83 HB2 0.00 0.07 0.12 -0.04 3.15 3.29 1vaeA10 PHE 83 HB3 -0.03 -0.02 0.15 -0.04 3.06 3.11 1vaeA10 PHE 83 HD2 0.00 0.00 -0.06 -0.04 7.28 7.18 1vaeA10 PHE 83 HE2 0.01 -0.04 -0.04 -0.04 7.38 7.27 1vaeA10 PHE 83 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.21 1vaeA10 GLY 84 H 0.07 0.46 -0.57 -0.55 8.43 7.84 1vaeA10 GLY 84 HA2 0.08 -0.19 0.38 -0.51 4.01 3.78 1vaeA10 GLY 84 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 1vaeA10 GLY 85 H 0.07 0.06 -0.05 -0.55 8.43 7.97 1vaeA10 GLY 85 HA2 0.05 0.10 0.28 -0.51 4.01 3.93 1vaeA10 GLY 85 HA3 0.04 0.04 0.38 -0.51 4.01 3.97 1vaeA10 GLU 86 H 0.04 0.23 -0.19 -0.55 8.60 8.13 1vaeA10 GLU 86 HA -0.00 0.13 0.85 -0.75 4.29 4.51 1vaeA10 GLU 86 HB2 0.07 0.01 -0.14 -0.04 2.09 1.99 1vaeA10 GLU 86 HB3 -0.02 0.01 -0.09 -0.04 1.99 1.85 1vaeA10 GLU 86 HG2 0.03 0.22 -0.43 -0.04 2.34 2.12 1vaeA10 GLU 86 HG3 0.08 0.16 -0.41 -0.04 2.34 2.12 1vaeA10 GLU 87 H -0.04 0.14 0.08 -0.55 8.60 8.23 1vaeA10 GLU 87 HA -0.14 0.16 0.51 -0.75 4.29 4.06 1vaeA10 GLU 87 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.10 1vaeA10 GLU 87 HB3 -0.06 0.01 0.09 -0.04 1.99 1.98 1vaeA10 GLU 87 HG2 -0.03 0.06 -0.08 -0.04 2.34 2.25 1vaeA10 GLU 87 HG3 -0.02 -0.06 -0.23 -0.04 2.34 1.98 1vaeA10 VAL 88 H -0.37 0.32 0.46 -0.55 8.24 8.11 1vaeA10 VAL 88 HA -0.24 0.22 0.94 -0.75 4.13 4.29 1vaeA10 VAL 88 HB -0.31 -0.13 0.07 -0.04 2.12 1.71 1vaeA10 VAL 88 HG13 -0.32 0.03 -0.19 -0.04 0.97 0.45 1vaeA10 VAL 88 HG23 -0.36 -0.03 -0.10 -0.04 0.95 0.42 1vaeA10 GLU 89 H -0.14 0.08 0.16 -0.55 8.60 8.16 1vaeA10 GLU 89 HA -0.01 0.46 1.14 -0.75 4.29 5.12 1vaeA10 GLU 89 HB2 -0.03 0.03 -0.02 -0.04 2.09 2.04 1vaeA10 GLU 89 HB3 -0.03 -0.05 0.24 -0.04 1.99 2.11 1vaeA10 GLU 89 HG2 0.03 -0.09 -0.15 -0.04 2.34 2.09 1vaeA10 GLU 89 HG3 0.06 0.39 0.07 -0.04 2.34 2.82 1vaeA10 MET 90 H 0.11 0.23 0.02 -0.55 8.47 8.28 1vaeA10 MET 90 HA 0.08 0.20 1.07 -0.75 4.52 5.11 1vaeA10 MET 90 HB2 0.26 -0.05 -0.02 -0.04 2.15 2.30 1vaeA10 MET 90 HB3 0.33 -0.04 0.03 -0.04 2.03 2.31 1vaeA10 MET 90 HG2 0.06 0.04 -0.40 -0.04 2.63 2.28 1vaeA10 MET 90 HG3 0.10 0.08 0.00 -0.04 2.56 2.69 1vaeA10 MET 90 HE3 -0.18 -0.02 -0.15 -0.04 2.10 1.72 1vaeA10 LYS 91 H 0.05 0.61 0.40 -0.55 8.42 8.93 1vaeA10 LYS 91 HA 0.04 0.43 1.04 -0.75 4.32 5.08 1vaeA10 LYS 91 HB2 0.03 -0.15 0.11 -0.04 1.87 1.82 1vaeA10 LYS 91 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 1vaeA10 LYS 91 HG2 0.03 0.27 -0.06 -0.04 1.46 1.66 1vaeA10 LYS 91 HG3 0.03 -0.09 -0.27 -0.04 1.46 1.09 1vaeA10 LYS 91 HD2 0.02 -0.02 -0.13 -0.04 1.69 1.52 1vaeA10 LYS 91 HD3 0.02 -0.07 -0.11 -0.04 1.68 1.48 1vaeA10 LYS 91 HE2 0.02 0.01 -0.17 -0.04 2.99 2.81 1vaeA10 LYS 91 HE3 0.03 0.05 -0.35 -0.04 2.99 2.68 1vaeA10 VAL 92 H 0.04 0.28 0.30 -0.55 8.24 8.31 1vaeA10 VAL 92 HA 0.06 0.38 0.87 -0.75 4.13 4.69 1vaeA10 VAL 92 HB 0.07 -0.05 -0.04 -0.04 2.12 2.06 1vaeA10 VAL 92 HG13 -0.01 0.02 -0.55 -0.04 0.97 0.39 1vaeA10 VAL 92 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.86 1vaeA10 VAL 93 H 0.20 0.34 0.28 -0.55 8.24 8.51 1vaeA10 VAL 93 HA 0.12 0.30 0.81 -0.75 4.13 4.60 1vaeA10 VAL 93 HB 0.26 0.02 -0.01 -0.04 2.12 2.34 1vaeA10 VAL 93 HG13 0.06 0.01 -0.49 -0.04 0.97 0.50 1vaeA10 VAL 93 HG23 0.12 0.01 -0.08 -0.04 0.95 0.97 1vaeA10 SER 94 H 0.13 0.16 0.14 -0.55 8.46 8.34 1vaeA10 SER 94 HA 0.15 0.24 1.02 -0.75 4.49 5.15 1vaeA10 SER 94 HB2 -0.03 -0.00 -0.01 -0.04 3.95 3.87 1vaeA10 SER 94 HB3 0.02 0.07 0.04 -0.04 3.93 4.01 1vaeA10 LEU 95 H -0.22 0.22 0.19 -0.55 8.37 8.02 1vaeA10 LEU 95 HA -1.78 0.09 0.68 -0.75 4.35 2.59 1vaeA10 LEU 95 HB2 -2.16 0.03 0.07 -0.04 1.64 -0.47 1vaeA10 LEU 95 HB3 -0.54 0.00 0.19 -0.04 1.64 1.25 1vaeA10 LEU 95 HG -0.51 -0.04 -0.25 -0.04 1.64 0.80 1vaeA10 LEU 95 HD13 -1.26 0.00 -0.06 -0.04 0.93 -0.43 1vaeA10 LEU 95 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.62 1vaeA10 LEU 96 H -0.82 0.51 0.40 -0.55 8.37 7.91 1vaeA10 LEU 96 HA -0.24 0.11 1.02 -0.75 4.35 4.48 1vaeA10 LEU 96 HB2 -0.19 0.06 0.09 -0.04 1.64 1.56 1vaeA10 LEU 96 HB3 -0.14 -0.02 0.03 -0.04 1.64 1.47 1vaeA10 LEU 96 HG -0.23 0.01 -0.32 -0.04 1.64 1.05 1vaeA10 LEU 96 HD13 -0.06 -0.03 -0.38 -0.04 0.93 0.42 1vaeA10 LEU 96 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.64 1vaeA10 ASP 97 H -0.17 0.19 0.19 -0.55 8.40 8.06 1vaeA10 ASP 97 HA -0.16 0.12 0.99 -0.75 4.63 4.83 1vaeA10 ASP 97 HB2 -0.09 0.00 0.09 -0.04 2.71 2.67 1vaeA10 ASP 97 HB3 -0.14 -0.03 0.02 -0.04 2.70 2.51 1vaeA10 SER 98 H -0.07 0.04 0.13 -0.55 8.46 8.01 1vaeA10 SER 98 HA -0.05 0.10 0.40 -0.75 4.49 4.18 1vaeA10 SER 98 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 1vaeA10 SER 98 HB3 -0.03 -0.03 0.20 -0.04 3.93 4.02 1vaeA10 THR 99 H -0.03 0.09 0.18 -0.55 8.28 7.96 1vaeA10 THR 99 HA -0.04 0.21 0.83 -0.75 4.39 4.64 1vaeA10 THR 99 HB -0.03 0.02 0.06 -0.04 4.32 4.33 1vaeA10 THR 99 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.10 1vaeA10 SER 100 H -0.03 0.33 0.23 -0.55 8.46 8.43 1vaeA10 SER 100 HA -0.03 0.07 0.41 -0.75 4.49 4.19 1vaeA10 SER 100 HB2 -0.04 -0.01 -0.43 -0.04 3.95 3.43 1vaeA10 SER 100 HB3 -0.04 -0.02 -0.10 -0.04 3.93 3.73 1vaeA10 SER 101 H -0.05 0.22 0.08 -0.55 8.46 8.16 1vaeA10 SER 101 HA -0.12 0.04 0.41 -0.75 4.49 4.07 1vaeA10 SER 101 HB2 -0.04 -0.05 -0.39 -0.04 3.95 3.43 1vaeA10 SER 101 HB3 -0.06 -0.02 -0.07 -0.04 3.93 3.74 1vaeA10 MET 102 H -0.25 0.26 0.12 -0.55 8.47 8.05 1vaeA10 MET 102 HA -0.07 0.14 0.79 -0.75 4.52 4.63 1vaeA10 MET 102 HB2 -0.07 -0.08 -0.19 -0.04 2.15 1.78 1vaeA10 MET 102 HB3 -0.07 0.01 0.03 -0.04 2.03 1.96 1vaeA10 MET 102 HG2 -0.02 0.06 0.10 -0.04 2.63 2.73 1vaeA10 MET 102 HG3 -0.03 0.03 0.08 -0.04 2.56 2.60 1vaeA10 MET 102 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 1vaeA10 HIS 103 H 0.03 0.24 0.19 -0.55 8.41 8.32 1vaeA10 HIS 103 HA -0.00 0.22 0.89 -0.75 4.63 4.98 1vaeA10 HIS 103 HB2 -0.00 -0.02 -0.02 -0.04 3.26 3.18 1vaeA10 HIS 103 HB3 -0.00 -0.00 0.07 -0.04 3.20 3.22 1vaeA10 HIS 103 HD2 -0.00 0.03 0.16 -0.04 6.97 7.11 1vaeA10 HIS 103 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1vaeA10 ASN 104 H 0.12 0.30 0.21 -0.55 8.53 8.61 1vaeA10 ASN 104 HA 0.04 0.05 0.39 -0.75 4.76 4.48 1vaeA10 ASN 104 HB2 0.04 -0.05 -0.43 -0.04 2.88 2.41 1vaeA10 ASN 104 HB3 0.02 -0.00 -0.08 -0.04 2.79 2.69 1vaeA10 ASN 104 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 1vaeA10 ASN 104 HD22 0.01 -0.04 0.06 -0.04 7.74 7.73 1vaeA10 LYS 105 H 0.01 0.35 0.24 -0.55 8.42 8.47 1vaeA10 LYS 105 HA 0.01 0.09 0.46 -0.75 4.32 4.12 1vaeA10 LYS 105 HB2 -0.01 0.13 -0.22 -0.04 1.87 1.73 1vaeA10 LYS 105 HB3 -0.01 -0.02 -0.09 -0.04 1.79 1.63 1vaeA10 LYS 105 HG2 -0.00 -0.04 0.24 -0.04 1.46 1.63 1vaeA10 LYS 105 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1vaeA10 LYS 105 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 1vaeA10 LYS 105 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.50 1vaeA10 LYS 105 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1vaeA10 LYS 105 HE3 -0.00 0.18 0.14 -0.04 2.99 3.26 1vaeA10 SER 106 H -0.00 0.35 0.24 -0.55 8.46 8.50 1vaeA10 SER 106 HA -0.00 0.10 0.47 -0.75 4.49 4.30 1vaeA10 SER 106 HB2 0.00 -0.05 -0.32 -0.04 3.95 3.55 1vaeA10 SER 106 HB3 0.00 0.01 -0.06 -0.04 3.93 3.85 1vaeA10 GLY 107 H -0.00 0.12 -0.01 -0.55 8.43 8.00 1vaeA10 GLY 107 HA2 -0.00 0.07 0.45 -0.51 4.01 4.02 1vaeA10 GLY 107 HA3 -0.00 0.07 0.47 -0.51 4.01 4.03 1vaeA10 PRO 108 HA -0.00 0.13 0.55 -0.51 4.44 4.61 1vaeA10 PRO 108 HB2 -0.00 0.03 0.10 -0.04 2.28 2.37 1vaeA10 PRO 108 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 1vaeA10 PRO 108 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1vaeA10 PRO 108 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1vaeA10 PRO 108 HD2 -0.00 0.13 0.15 -0.04 3.68 3.92 1vaeA10 PRO 108 HD3 -0.00 0.07 0.12 -0.04 3.65 3.80 1vaeA10 SER 109 H -0.00 0.31 0.25 -0.55 8.46 8.48 1vaeA10 SER 109 HA -0.00 0.04 0.37 -0.75 4.49 4.15 1vaeA10 SER 109 HB2 -0.00 0.10 -0.47 -0.04 3.95 3.55 1vaeA10 SER 109 HB3 -0.00 0.01 -0.12 -0.04 3.93 3.78 1vaeA10 SER 110 H -0.00 0.06 0.09 -0.55 8.46 8.06 1vaeA10 SER 110 HA -0.00 0.20 0.70 -0.75 4.49 4.64 1vaeA10 SER 110 HB2 -0.00 -0.01 -0.23 -0.04 3.95 3.67 1vaeA10 SER 110 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.85 1vaeA10 GLY 111 H -0.00 0.12 0.09 -0.55 8.43 8.08 1vaeA10 GLY 111 HA2 -0.00 0.06 0.20 -0.51 4.01 3.76 1vaeA10 GLY 111 HA3 -0.00 0.27 0.64 -0.51 4.01 4.41