============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 27 1.000 -43.381 -97.636 -4.167 -99.200 -91.000 PHE 33 1.000 -34.209 -90.720 1.618 -99.200 -91.000 HIS 35 0.900 -33.891 -89.454 -5.179 -99.200 -91.000 TRP 36 1.040 -40.418 -84.937 -7.923 -99.200 -91.000 TRP6 36 1.020 -42.092 -85.328 -9.551 -99.200 -91.000 TRP 47 1.040 -31.414 -85.786 -7.700 -99.200 -91.000 TRP6 47 1.020 -30.606 -84.682 -5.768 -99.200 -91.000 TYR 60 0.840 -35.757 -78.871 -2.666 -99.200 -91.000 PHE 64 1.000 -33.146 -78.243 -11.438 -99.200 -91.000 TYR 80 0.840 -48.843 -84.167 -4.643 -99.200 -91.000 TYR 94 0.840 -39.752 -80.651 -15.159 -99.200 -91.000 TYR 95 0.840 -38.191 -89.061 -17.525 -99.200 -91.000 TYR 102 0.840 -36.856-103.187 -0.074 -99.200 -91.000 TYR 104 0.840 -25.201-100.504 3.611 -99.200 -91.000 TYR 105 0.840 -26.824 -97.996 -3.302 -99.200 -91.000 TRP 111 1.040 -35.735 -94.229 -12.807 -99.200 -91.000 TRP6 111 1.020 -34.737 -92.124 -13.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvuB1 GLU 1 HA 0.03 -0.09 0.23 -0.75 4.29 3.70 1mvuB1 GLU 1 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1mvuB1 GLU 1 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.94 1mvuB1 GLU 1 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 1mvuB1 GLU 1 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 1mvuB1 VAL 2 H 0.04 0.14 0.13 -0.55 8.24 8.00 1mvuB1 VAL 2 HA 0.17 0.39 1.12 -0.75 4.13 5.05 1mvuB1 VAL 2 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 1mvuB1 VAL 2 HG13 -0.02 -0.03 -0.24 -0.04 0.97 0.63 1mvuB1 VAL 2 HG23 0.10 -0.01 -0.25 -0.04 0.95 0.75 1mvuB1 GLN 3 H 0.20 0.59 0.35 -0.55 8.47 9.07 1mvuB1 GLN 3 HA 0.10 0.11 0.61 -0.75 4.36 4.43 1mvuB1 GLN 3 HB2 0.06 -0.01 0.06 -0.04 2.15 2.22 1mvuB1 GLN 3 HB3 0.06 0.08 -0.19 -0.04 2.02 1.94 1mvuB1 GLN 3 HG2 0.06 0.05 -0.11 -0.04 2.40 2.36 1mvuB1 GLN 3 HG3 0.05 -0.02 -0.24 -0.04 2.39 2.14 1mvuB1 GLN 3 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.86 1mvuB1 GLN 3 HE22 0.04 0.02 -0.17 -0.04 7.69 7.54 1mvuB1 LEU 4 H 0.08 0.28 0.08 -0.55 8.37 8.27 1mvuB1 LEU 4 HA 0.03 0.25 0.81 -0.75 4.35 4.68 1mvuB1 LEU 4 HB2 0.04 -0.01 -0.20 -0.04 1.64 1.43 1mvuB1 LEU 4 HB3 -0.03 -0.01 -0.20 -0.04 1.64 1.36 1mvuB1 LEU 4 HG 0.12 -0.05 -0.48 -0.04 1.64 1.18 1mvuB1 LEU 4 HD13 -0.09 -0.02 -0.38 -0.04 0.93 0.39 1mvuB1 LEU 4 HD23 0.15 0.03 -0.20 -0.04 0.89 0.83 1mvuB1 GLN 5 H -0.01 0.92 0.26 -0.55 8.47 9.10 1mvuB1 GLN 5 HA 0.04 0.09 0.89 -0.75 4.36 4.62 1mvuB1 GLN 5 HB2 -0.00 -0.03 0.19 -0.04 2.15 2.27 1mvuB1 GLN 5 HB3 0.02 0.03 0.01 -0.04 2.02 2.03 1mvuB1 GLN 5 HG2 0.02 0.00 -0.10 -0.04 2.40 2.28 1mvuB1 GLN 5 HG3 0.01 0.02 -0.16 -0.04 2.39 2.22 1mvuB1 GLN 5 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.86 1mvuB1 GLN 5 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.55 1mvuB1 GLN 6 H 0.06 0.15 0.23 -0.55 8.47 8.37 1mvuB1 GLN 6 HA 0.08 0.35 1.16 -0.75 4.36 5.20 1mvuB1 GLN 6 HB2 0.10 0.00 0.05 -0.04 2.15 2.26 1mvuB1 GLN 6 HB3 0.14 0.12 -0.01 -0.04 2.02 2.22 1mvuB1 GLN 6 HG2 0.03 0.10 -0.07 -0.04 2.40 2.42 1mvuB1 GLN 6 HG3 0.06 -0.11 -0.09 -0.04 2.39 2.21 1mvuB1 GLN 6 HE21 0.29 0.37 0.10 -0.04 6.97 7.70 1mvuB1 GLN 6 HE22 0.33 0.09 -0.05 -0.04 7.69 8.02 1mvuB1 SER 7 H 0.11 0.31 0.29 -0.55 8.46 8.62 1mvuB1 SER 7 HA 0.05 0.04 0.43 -0.75 4.49 4.26 1mvuB1 SER 7 HB2 0.05 0.08 0.16 -0.04 3.95 4.19 1mvuB1 SER 7 HB3 0.07 -0.02 0.18 -0.04 3.93 4.12 1mvuB1 GLY 8 H 0.04 0.04 0.17 -0.55 8.43 8.13 1mvuB1 GLY 8 HA2 0.04 0.08 0.47 -0.51 4.01 4.09 1mvuB1 GLY 8 HA3 0.03 0.01 0.38 -0.51 4.01 3.93 1mvuB1 ALA 9 H 0.03 0.04 0.20 -0.55 8.40 8.13 1mvuB1 ALA 9 HA 0.03 0.12 0.50 -0.75 4.34 4.25 1mvuB1 ALA 9 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1mvuB1 GLU 10 H 0.02 0.64 0.38 -0.55 8.60 9.11 1mvuB1 GLU 10 HA 0.01 0.14 0.98 -0.75 4.29 4.66 1mvuB1 GLU 10 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 1mvuB1 GLU 10 HB3 -0.02 -0.02 -0.08 -0.04 1.99 1.83 1mvuB1 GLU 10 HG2 0.01 0.26 -0.24 -0.04 2.34 2.33 1mvuB1 GLU 10 HG3 -0.02 -0.07 -0.11 -0.04 2.34 2.09 1mvuB1 LEU 11 H 0.00 0.24 0.13 -0.55 8.37 8.19 1mvuB1 LEU 11 HA 0.01 0.22 0.91 -0.75 4.35 4.73 1mvuB1 LEU 11 HB2 0.00 -0.02 0.18 -0.04 1.64 1.76 1mvuB1 LEU 11 HB3 0.01 0.03 0.06 -0.04 1.64 1.70 1mvuB1 LEU 11 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 1mvuB1 LEU 11 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1mvuB1 LEU 11 HD23 0.01 0.02 -0.20 -0.04 0.89 0.68 1mvuB1 VAL 12 H 0.00 0.63 0.20 -0.55 8.24 8.51 1mvuB1 VAL 12 HA -0.01 0.14 1.01 -0.75 4.13 4.52 1mvuB1 VAL 12 HB -0.02 0.00 -0.19 -0.04 2.12 1.87 1mvuB1 VAL 12 HG13 -0.03 0.06 -0.14 -0.04 0.97 0.82 1mvuB1 VAL 12 HG23 -0.02 0.00 -0.40 -0.04 0.95 0.49 1mvuB1 ARG 13 H -0.01 0.09 0.12 -0.55 8.46 8.10 1mvuB1 ARG 13 HA -0.00 0.14 0.51 -0.75 4.34 4.23 1mvuB1 ARG 13 HB2 -0.01 0.08 0.08 -0.04 1.90 2.02 1mvuB1 ARG 13 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.81 1mvuB1 ARG 13 HG2 -0.01 -0.07 0.09 -0.04 1.67 1.63 1mvuB1 ARG 13 HG3 -0.01 0.04 -0.18 -0.04 1.67 1.48 1mvuB1 ARG 13 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 1mvuB1 ARG 13 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 1mvuB1 PRO 14 HA -0.01 0.10 0.29 -0.51 4.44 4.32 1mvuB1 PRO 14 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.26 1mvuB1 PRO 14 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 1mvuB1 PRO 14 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1mvuB1 PRO 14 HG3 0.00 0.12 0.01 -0.04 2.03 2.12 1mvuB1 PRO 14 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 1mvuB1 PRO 14 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 1mvuB1 GLY 15 H -0.01 0.65 0.20 -0.55 8.43 8.73 1mvuB1 GLY 15 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 1mvuB1 GLY 15 HA3 -0.01 0.11 0.61 -0.51 4.01 4.20 1mvuB1 ALA 16 H -0.02 0.38 -0.43 -0.55 8.40 7.79 1mvuB1 ALA 16 HA -0.03 0.11 0.65 -0.75 4.34 4.31 1mvuB1 ALA 16 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1mvuB1 SER 17 H -0.04 0.18 0.21 -0.55 8.46 8.26 1mvuB1 SER 17 HA -0.06 0.33 0.95 -0.75 4.49 4.95 1mvuB1 SER 17 HB2 -0.06 -0.06 0.02 -0.04 3.95 3.81 1mvuB1 SER 17 HB3 -0.08 0.07 0.03 -0.04 3.93 3.91 1mvuB1 VAL 18 H -0.11 0.54 0.30 -0.55 8.24 8.42 1mvuB1 VAL 18 HA -0.07 0.13 0.74 -0.75 4.13 4.17 1mvuB1 VAL 18 HB -0.07 0.04 -0.23 -0.04 2.12 1.81 1mvuB1 VAL 18 HG13 -0.16 0.01 -0.09 -0.04 0.97 0.68 1mvuB1 VAL 18 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.73 1mvuB1 LYS 19 H -0.08 0.21 0.12 -0.55 8.42 8.12 1mvuB1 LYS 19 HA -0.16 0.32 1.14 -0.75 4.32 4.86 1mvuB1 LYS 19 HB2 -0.11 -0.02 -0.09 -0.04 1.87 1.61 1mvuB1 LYS 19 HB3 -0.07 -0.02 0.08 -0.04 1.79 1.73 1mvuB1 LYS 19 HG2 0.05 0.04 -0.31 -0.04 1.46 1.20 1mvuB1 LYS 19 HG3 -0.10 0.01 -0.20 -0.04 1.46 1.13 1mvuB1 LYS 19 HD2 -0.40 -0.03 -0.16 -0.04 1.69 1.06 1mvuB1 LYS 19 HD3 -0.20 -0.00 -0.12 -0.04 1.68 1.32 1mvuB1 LYS 19 HE2 -0.15 -0.00 -0.08 -0.04 2.99 2.71 1mvuB1 LYS 19 HE3 -0.25 -0.00 -0.15 -0.04 2.99 2.54 1mvuB1 LEU 20 H -0.24 0.70 0.32 -0.55 8.37 8.60 1mvuB1 LEU 20 HA 0.00 0.12 0.77 -0.75 4.35 4.48 1mvuB1 LEU 20 HB2 -0.46 0.03 0.15 -0.04 1.64 1.31 1mvuB1 LEU 20 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 1mvuB1 LEU 20 HG -0.00 0.04 -0.05 -0.04 1.64 1.59 1mvuB1 LEU 20 HD13 -0.15 0.03 -0.29 -0.04 0.93 0.48 1mvuB1 LEU 20 HD23 -0.25 0.01 -0.06 -0.04 0.89 0.54 1mvuB1 SER 21 H 0.13 0.11 0.25 -0.55 8.46 8.40 1mvuB1 SER 21 HA 0.04 0.32 1.09 -0.75 4.49 5.20 1mvuB1 SER 21 HB2 -0.10 0.01 0.02 -0.04 3.95 3.84 1mvuB1 SER 21 HB3 0.19 0.03 -0.07 -0.04 3.93 4.04 1mvuB1 CYS 22 H -0.11 0.50 0.21 -0.55 8.50 8.56 1mvuB1 CYS 22 HA 0.00 0.25 0.78 -0.75 4.58 4.86 1mvuB1 CYS 22 HB2 -0.19 0.01 -0.19 -0.04 2.97 2.57 1mvuB1 CYS 22 HB3 -0.06 0.02 0.11 -0.04 2.97 3.00 1mvuB1 THR 23 H -0.04 0.72 0.29 -0.55 8.28 8.71 1mvuB1 THR 23 HA -0.12 0.18 1.03 -0.75 4.39 4.73 1mvuB1 THR 23 HB -0.04 -0.06 0.17 -0.04 4.32 4.35 1mvuB1 THR 23 HG23 -0.06 0.07 -0.05 -0.04 1.22 1.13 1mvuB1 ALA 24 H -0.18 0.60 0.46 -0.55 8.40 8.73 1mvuB1 ALA 24 HA -0.12 0.17 0.83 -0.75 4.34 4.46 1mvuB1 ALA 24 HB3 -0.79 -0.02 0.08 -0.04 1.41 0.63 1mvuB1 SER 25 H -0.05 0.54 0.35 -0.55 8.46 8.75 1mvuB1 SER 25 HA -0.09 0.11 0.84 -0.75 4.49 4.59 1mvuB1 SER 25 HB2 -0.03 0.05 -0.19 -0.04 3.95 3.74 1mvuB1 SER 25 HB3 0.02 -0.04 0.06 -0.04 3.93 3.92 1mvuB1 GLY 26 H -0.02 0.15 0.15 -0.55 8.43 8.16 1mvuB1 GLY 26 HA2 0.07 0.02 0.41 -0.51 4.01 4.00 1mvuB1 GLY 26 HA3 0.15 0.45 1.04 -0.51 4.01 5.14 1mvuB1 PHE 27 H -0.14 0.21 -0.15 -0.55 8.34 7.71 1mvuB1 PHE 27 HA 0.01 0.12 0.50 -0.75 4.62 4.50 1mvuB1 PHE 27 HB2 0.04 -0.03 0.01 -0.04 3.15 3.12 1mvuB1 PHE 27 HB3 0.03 0.16 -0.25 -0.04 3.06 2.96 1mvuB1 PHE 27 HD2 0.01 0.08 -0.39 -0.04 7.28 6.94 1mvuB1 PHE 27 HE2 -0.02 0.05 -0.20 -0.04 7.38 7.17 1mvuB1 PHE 27 HZ -0.05 0.00 -0.20 -0.04 7.32 7.04 1mvuB1 ASN 28 H 0.15 0.19 0.11 -0.55 8.53 8.43 1mvuB1 ASN 28 HA -0.14 0.21 0.80 -0.75 4.76 4.88 1mvuB1 ASN 28 HB2 0.01 0.08 0.06 -0.04 2.88 2.99 1mvuB1 ASN 28 HB3 0.05 -0.03 0.12 -0.04 2.79 2.89 1mvuB1 ASN 28 HD21 -0.02 0.08 0.05 -0.04 7.03 7.10 1mvuB1 ASN 28 HD22 -0.03 0.07 0.04 -0.04 7.74 7.77 1mvuB1 ILE 29 H -0.14 0.25 0.14 -0.55 8.25 7.95 1mvuB1 ILE 29 HA 0.16 0.12 0.26 -0.75 4.18 3.96 1mvuB1 ILE 29 HB 0.02 0.07 0.03 -0.04 1.89 1.97 1mvuB1 ILE 29 HG12 -0.06 -0.01 0.04 -0.04 1.49 1.41 1mvuB1 ILE 29 HG13 -0.01 -0.00 -0.28 -0.04 1.21 0.87 1mvuB1 ILE 29 HG23 -0.17 0.03 -0.06 -0.04 0.93 0.69 1mvuB1 ILE 29 HD13 -0.03 0.00 -0.35 -0.04 0.88 0.45 1mvuB1 LYS 30 H 0.03 0.07 -0.46 -0.55 8.42 7.51 1mvuB1 LYS 30 HA 0.04 0.02 0.34 -0.75 4.32 3.97 1mvuB1 LYS 30 HB2 0.02 -0.03 0.01 -0.04 1.87 1.84 1mvuB1 LYS 30 HB3 0.04 0.03 -0.04 -0.04 1.79 1.78 1mvuB1 LYS 30 HG2 0.04 0.03 0.01 -0.04 1.46 1.50 1mvuB1 LYS 30 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.39 1mvuB1 LYS 30 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1mvuB1 LYS 30 HD3 0.02 0.05 0.02 -0.04 1.68 1.74 1mvuB1 LYS 30 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.86 1mvuB1 LYS 30 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1mvuB1 ASP 31 H 0.13 0.37 -0.42 -0.55 8.40 7.93 1mvuB1 ASP 31 HA 0.10 0.19 0.75 -0.75 4.63 4.92 1mvuB1 ASP 31 HB2 0.12 -0.02 0.01 -0.04 2.71 2.78 1mvuB1 ASP 31 HB3 0.18 0.09 0.08 -0.04 2.70 3.01 1mvuB1 ASP 32 H 0.14 0.51 -0.31 -0.55 8.40 8.20 1mvuB1 ASP 32 HA 0.10 0.23 0.95 -0.75 4.63 5.15 1mvuB1 ASP 32 HB2 0.22 -0.03 -0.12 -0.04 2.71 2.73 1mvuB1 ASP 32 HB3 0.07 -0.02 -0.16 -0.04 2.70 2.54 1mvuB1 PHE 33 H 0.27 0.50 0.29 -0.55 8.34 8.85 1mvuB1 PHE 33 HA -0.01 0.19 0.74 -0.75 4.62 4.79 1mvuB1 PHE 33 HB2 0.10 0.00 0.16 -0.04 3.15 3.37 1mvuB1 PHE 33 HB3 0.03 -0.02 -0.08 -0.04 3.06 2.96 1mvuB1 PHE 33 HD2 0.01 -0.05 -0.17 -0.04 7.28 7.03 1mvuB1 PHE 33 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 1mvuB1 PHE 33 HZ -0.00 -0.00 -0.06 -0.04 7.32 7.22 1mvuB1 MET 34 H -0.05 0.61 0.40 -0.55 8.47 8.88 1mvuB1 MET 34 HA 0.01 0.21 1.03 -0.75 4.52 5.01 1mvuB1 MET 34 HB2 -0.03 -0.05 0.18 -0.04 2.15 2.21 1mvuB1 MET 34 HB3 -0.12 0.01 0.03 -0.04 2.03 1.91 1mvuB1 MET 34 HG2 0.02 0.17 -0.09 -0.04 2.63 2.69 1mvuB1 MET 34 HG3 -0.01 -0.08 -0.05 -0.04 2.56 2.38 1mvuB1 MET 34 HE3 -0.07 -0.01 -0.12 -0.04 2.10 1.86 1mvuB1 HIS 35 H -0.02 0.80 0.38 -0.55 8.41 9.02 1mvuB1 HIS 35 HA -0.01 0.28 1.15 -0.75 4.63 5.29 1mvuB1 HIS 35 HB2 -0.21 -0.04 -0.03 -0.04 3.26 2.94 1mvuB1 HIS 35 HB3 0.14 0.01 -0.02 -0.04 3.20 3.28 1mvuB1 HIS 35 HD2 0.00 0.09 -0.42 -0.04 6.97 6.60 1mvuB1 HIS 35 HE1 0.14 0.00 -0.14 -0.04 7.75 7.70 1mvuB1 TRP 36 H 0.05 0.51 0.40 -0.55 7.97 8.38 1mvuB1 TRP 36 HA 0.01 0.37 1.04 -0.75 4.62 5.29 1mvuB1 TRP 36 HB2 -0.17 -0.07 0.06 -0.04 3.23 3.01 1mvuB1 TRP 36 HB3 -0.05 0.02 -0.04 -0.04 3.23 3.12 1mvuB1 TRP 36 HD1 -0.12 0.00 -0.26 -0.04 7.22 6.80 1mvuB1 TRP 36 HE1 -0.05 0.01 -0.32 -0.04 10.20 9.80 1mvuB1 TRP 36 HE3 0.08 0.06 -0.25 -0.04 7.59 7.44 1mvuB1 TRP 36 HZ2 -0.06 0.07 -0.52 -0.04 7.44 6.89 1mvuB1 TRP 36 HZ3 0.04 0.05 -0.28 -0.04 7.13 6.90 1mvuB1 TRP 36 HH2 -0.02 0.01 -0.52 -0.04 7.19 6.62 1mvuB1 VAL 37 H 0.31 0.74 0.34 -0.55 8.24 9.08 1mvuB1 VAL 37 HA 0.16 0.12 1.00 -0.75 4.13 4.66 1mvuB1 VAL 37 HB 0.49 -0.02 -0.02 -0.04 2.12 2.52 1mvuB1 VAL 37 HG13 0.37 0.01 -0.26 -0.04 0.97 1.05 1mvuB1 VAL 37 HG23 0.34 -0.03 -0.29 -0.04 0.95 0.92 1mvuB1 LYS 38 H 0.07 0.79 0.36 -0.55 8.42 9.09 1mvuB1 LYS 38 HA -0.28 0.27 1.01 -0.75 4.32 4.58 1mvuB1 LYS 38 HB2 -0.16 -0.03 -0.03 -0.04 1.87 1.60 1mvuB1 LYS 38 HB3 0.03 -0.00 0.10 -0.04 1.79 1.87 1mvuB1 LYS 38 HG2 -0.08 -0.05 -0.27 -0.04 1.46 1.02 1mvuB1 LYS 38 HG3 -0.62 0.04 -0.10 -0.04 1.46 0.74 1mvuB1 LYS 38 HD2 0.28 -0.02 -0.10 -0.04 1.69 1.81 1mvuB1 LYS 38 HD3 0.37 -0.06 -0.09 -0.04 1.68 1.86 1mvuB1 LYS 38 HE2 0.07 -0.06 -0.11 -0.04 2.99 2.85 1mvuB1 LYS 38 HE3 0.07 0.09 -0.21 -0.04 2.99 2.89 1mvuB1 GLN 39 H -0.22 0.46 0.19 -0.55 8.47 8.35 1mvuB1 GLN 39 HA 0.06 0.29 0.79 -0.75 4.36 4.75 1mvuB1 GLN 39 HB2 0.20 -0.06 -0.20 -0.04 2.15 2.05 1mvuB1 GLN 39 HB3 0.12 -0.07 0.09 -0.04 2.02 2.11 1mvuB1 GLN 39 HG2 0.07 -0.05 -0.23 -0.04 2.40 2.15 1mvuB1 GLN 39 HG3 0.08 0.26 -0.20 -0.04 2.39 2.48 1mvuB1 GLN 39 HE21 0.03 -0.10 -0.05 -0.04 6.97 6.80 1mvuB1 GLN 39 HE22 0.05 0.29 0.03 -0.04 7.69 8.02 1mvuB1 ARG 40 H 0.03 0.15 0.06 -0.55 8.46 8.13 1mvuB1 ARG 40 HA -0.02 0.16 0.64 -0.75 4.34 4.38 1mvuB1 ARG 40 HB2 0.03 -0.09 0.05 -0.04 1.90 1.84 1mvuB1 ARG 40 HB3 0.02 0.09 0.09 -0.04 1.80 1.97 1mvuB1 ARG 40 HG2 0.02 0.23 0.04 -0.04 1.67 1.92 1mvuB1 ARG 40 HG3 0.04 -0.11 0.00 -0.04 1.67 1.56 1mvuB1 ARG 40 HD2 0.04 -0.08 0.01 -0.04 3.22 3.15 1mvuB1 ARG 40 HD3 0.03 0.03 0.05 -0.04 3.22 3.30 1mvuB1 PRO 41 HA 0.02 -0.02 0.43 -0.51 4.44 4.36 1mvuB1 PRO 41 HB2 0.02 0.02 0.10 -0.04 2.28 2.37 1mvuB1 PRO 41 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 1mvuB1 PRO 41 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 1mvuB1 PRO 41 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 1mvuB1 PRO 41 HD2 0.02 0.11 0.20 -0.04 3.68 3.98 1mvuB1 PRO 41 HD3 0.01 0.23 0.27 -0.04 3.65 4.12 1mvuB1 GLU 42 H 0.02 0.11 0.20 -0.55 8.60 8.39 1mvuB1 GLU 42 HA 0.02 -0.01 0.35 -0.75 4.29 3.89 1mvuB1 GLU 42 HB2 0.02 0.19 0.12 -0.04 2.09 2.37 1mvuB1 GLU 42 HB3 0.01 -0.05 0.17 -0.04 1.99 2.09 1mvuB1 GLU 42 HG2 0.01 -0.05 -0.49 -0.04 2.34 1.78 1mvuB1 GLU 42 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.23 1mvuB1 GLN 43 H 0.03 0.57 -0.29 -0.55 8.47 8.23 1mvuB1 GLN 43 HA 0.03 0.17 0.97 -0.75 4.36 4.77 1mvuB1 GLN 43 HB2 0.03 0.08 -0.07 -0.04 2.15 2.15 1mvuB1 GLN 43 HB3 0.04 -0.11 0.11 -0.04 2.02 2.03 1mvuB1 GLN 43 HG2 0.03 -0.01 -0.03 -0.04 2.40 2.35 1mvuB1 GLN 43 HG3 0.03 0.14 -0.24 -0.04 2.39 2.27 1mvuB1 GLN 43 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.94 1mvuB1 GLN 43 HE22 0.04 -0.06 0.01 -0.04 7.69 7.65 1mvuB1 GLY 44 H 0.05 0.06 0.10 -0.55 8.43 8.09 1mvuB1 GLY 44 HA2 0.04 0.13 0.53 -0.51 4.01 4.20 1mvuB1 GLY 44 HA3 0.05 -0.00 0.35 -0.51 4.01 3.90 1mvuB1 LEU 45 H 0.07 0.08 0.16 -0.55 8.37 8.14 1mvuB1 LEU 45 HA 0.15 0.32 0.80 -0.75 4.35 4.86 1mvuB1 LEU 45 HB2 0.12 -0.05 0.10 -0.04 1.64 1.77 1mvuB1 LEU 45 HB3 0.21 -0.01 -0.05 -0.04 1.64 1.75 1mvuB1 LEU 45 HG 0.04 -0.05 -0.02 -0.04 1.64 1.56 1mvuB1 LEU 45 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1mvuB1 LEU 45 HD23 0.11 0.03 -0.14 -0.04 0.89 0.85 1mvuB1 GLU 46 H 0.19 0.76 0.34 -0.55 8.60 9.34 1mvuB1 GLU 46 HA 0.26 0.13 0.97 -0.75 4.29 4.90 1mvuB1 GLU 46 HB2 0.24 -0.01 0.14 -0.04 2.09 2.42 1mvuB1 GLU 46 HB3 0.45 0.03 -0.04 -0.04 1.99 2.39 1mvuB1 GLU 46 HG2 0.19 0.00 -0.08 -0.04 2.34 2.42 1mvuB1 GLU 46 HG3 0.16 0.03 -0.34 -0.04 2.34 2.15 1mvuB1 TRP 47 H 0.44 0.15 0.11 -0.55 7.97 8.12 1mvuB1 TRP 47 HA 0.12 0.07 0.59 -0.75 4.62 4.65 1mvuB1 TRP 47 HB2 0.14 0.01 0.08 -0.04 3.23 3.42 1mvuB1 TRP 47 HB3 0.15 -0.02 0.09 -0.04 3.23 3.42 1mvuB1 TRP 47 HD1 0.13 0.01 -0.02 -0.04 7.22 7.29 1mvuB1 TRP 47 HE1 0.65 0.01 -0.11 -0.04 10.20 10.71 1mvuB1 TRP 47 HE3 0.14 -0.03 -0.18 -0.04 7.59 7.48 1mvuB1 TRP 47 HZ2 -0.02 0.01 -0.23 -0.04 7.44 7.16 1mvuB1 TRP 47 HZ3 0.10 0.04 -0.34 -0.04 7.13 6.89 1mvuB1 TRP 47 HH2 0.03 0.01 -0.24 -0.04 7.19 6.95 1mvuB1 ILE 48 H -0.41 0.63 0.48 -0.55 8.25 8.41 1mvuB1 ILE 48 HA -0.66 0.12 0.85 -0.75 4.18 3.74 1mvuB1 ILE 48 HB -0.24 0.06 0.06 -0.04 1.89 1.73 1mvuB1 ILE 48 HG12 -1.73 0.00 -0.10 -0.04 1.49 -0.38 1mvuB1 ILE 48 HG13 -0.44 0.02 -0.13 -0.04 1.21 0.62 1mvuB1 ILE 48 HG23 -0.31 -0.01 -0.17 -0.04 0.93 0.40 1mvuB1 ILE 48 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.61 1mvuB1 GLY 49 H -1.03 0.32 0.38 -0.55 8.43 7.55 1mvuB1 GLY 49 HA2 -2.02 0.04 0.38 -0.51 4.01 1.91 1mvuB1 GLY 49 HA3 -0.71 0.13 0.69 -0.51 4.01 3.61 1mvuB1 ARG 50 H -0.41 0.60 0.42 -0.55 8.46 8.52 1mvuB1 ARG 50 HA -0.21 0.28 0.85 -0.75 4.34 4.51 1mvuB1 ARG 50 HB2 -0.55 -0.01 -0.09 -0.04 1.90 1.21 1mvuB1 ARG 50 HB3 -0.86 -0.02 -0.20 -0.04 1.80 0.68 1mvuB1 ARG 50 HG2 0.12 -0.00 -0.17 -0.04 1.67 1.57 1mvuB1 ARG 50 HG3 0.30 -0.02 -0.06 -0.04 1.67 1.85 1mvuB1 ARG 50 HD2 -0.18 -0.06 -0.47 -0.04 3.22 2.47 1mvuB1 ARG 50 HD3 -0.28 0.00 -0.37 -0.04 3.22 2.53 1mvuB1 ILE 51 H -0.20 0.47 0.34 -0.55 8.25 8.31 1mvuB1 ILE 51 HA -0.26 0.33 0.90 -0.75 4.18 4.39 1mvuB1 ILE 51 HB -0.11 0.06 -0.24 -0.04 1.89 1.55 1mvuB1 ILE 51 HG12 -0.11 -0.11 -0.55 -0.04 1.49 0.68 1mvuB1 ILE 51 HG13 -0.13 0.10 -0.35 -0.04 1.21 0.79 1mvuB1 ILE 51 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 1mvuB1 ILE 51 HD13 -0.01 0.04 -0.17 -0.04 0.88 0.69 1mvuB1 ASP 52 H -0.32 0.61 0.13 -0.55 8.40 8.28 1mvuB1 ASP 52 HA -0.47 0.23 0.79 -0.75 4.63 4.43 1mvuB1 ASP 52 HB2 -1.00 0.10 0.07 -0.04 2.71 1.84 1mvuB1 ASP 52 HB3 -0.29 -0.18 0.27 -0.04 2.70 2.45 1mvuB1 PRO 53 HA -0.03 0.04 0.35 -0.51 4.44 4.30 1mvuB1 PRO 53 HB2 0.01 0.01 -0.22 -0.04 2.28 2.04 1mvuB1 PRO 53 HB3 0.00 -0.09 -0.09 -0.04 2.02 1.79 1mvuB1 PRO 53 HG2 0.01 0.15 0.02 -0.04 2.03 2.18 1mvuB1 PRO 53 HG3 -0.02 -0.05 -0.06 -0.04 2.03 1.87 1mvuB1 PRO 53 HD2 0.01 0.27 0.28 -0.04 3.68 4.19 1mvuB1 PRO 53 HD3 -0.09 0.34 0.33 -0.04 3.65 4.19 1mvuB1 ALA 54 H -0.01 0.16 -0.31 -0.55 8.40 7.69 1mvuB1 ALA 54 HA 0.01 0.05 0.46 -0.75 4.34 4.10 1mvuB1 ALA 54 HB3 0.03 0.06 0.09 -0.04 1.41 1.55 1mvuB1 ASN 55 H -0.04 0.12 -0.11 -0.55 8.53 7.94 1mvuB1 ASN 55 HA -0.01 0.25 0.87 -0.75 4.76 5.12 1mvuB1 ASN 55 HB2 -0.01 0.03 0.14 -0.04 2.88 3.00 1mvuB1 ASN 55 HB3 0.00 0.04 -0.08 -0.04 2.79 2.71 1mvuB1 ASN 55 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1mvuB1 ASN 55 HD22 0.02 0.04 -0.02 -0.04 7.74 7.73 1mvuB1 ASP 56 H -0.05 0.33 0.08 -0.55 8.40 8.21 1mvuB1 ASP 56 HA -0.06 -0.01 0.24 -0.75 4.63 4.05 1mvuB1 ASP 56 HB2 -0.02 0.25 -0.02 -0.04 2.71 2.88 1mvuB1 ASP 56 HB3 -0.02 -0.03 0.23 -0.04 2.70 2.84 1mvuB1 ASN 57 H -0.10 0.00 -0.18 -0.55 8.53 7.70 1mvuB1 ASN 57 HA -0.05 0.12 0.55 -0.75 4.76 4.62 1mvuB1 ASN 57 HB2 -0.05 0.03 0.04 -0.04 2.88 2.86 1mvuB1 ASN 57 HB3 -0.15 -0.11 0.12 -0.04 2.79 2.62 1mvuB1 ASN 57 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1mvuB1 ASN 57 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1mvuB1 THR 58 H -0.06 0.17 0.28 -0.55 8.28 8.12 1mvuB1 THR 58 HA -0.23 0.28 1.20 -0.75 4.39 4.89 1mvuB1 THR 58 HB -0.53 -0.01 0.11 -0.04 4.32 3.85 1mvuB1 THR 58 HG23 -0.09 0.05 -0.07 -0.04 1.22 1.08 1mvuB1 LYS 59 H -0.39 0.53 0.31 -0.55 8.42 8.32 1mvuB1 LYS 59 HA 0.01 0.11 0.70 -0.75 4.32 4.39 1mvuB1 LYS 59 HB2 0.08 0.06 -0.17 -0.04 1.87 1.80 1mvuB1 LYS 59 HB3 0.18 -0.07 0.04 -0.04 1.79 1.90 1mvuB1 LYS 59 HG2 0.28 -0.03 -0.07 -0.04 1.46 1.60 1mvuB1 LYS 59 HG3 0.42 0.03 -0.21 -0.04 1.46 1.66 1mvuB1 LYS 59 HD2 0.14 -0.02 0.16 -0.04 1.69 1.93 1mvuB1 LYS 59 HD3 0.12 0.01 0.06 -0.04 1.68 1.83 1mvuB1 LYS 59 HE2 0.16 -0.04 -0.01 -0.04 2.99 3.06 1mvuB1 LYS 59 HE3 0.22 0.07 0.01 -0.04 2.99 3.25 1mvuB1 TYR 60 H 0.17 0.19 0.16 -0.55 8.29 8.26 1mvuB1 TYR 60 HA -0.32 0.20 1.22 -0.75 4.56 4.91 1mvuB1 TYR 60 HB2 0.00 -0.05 -0.01 -0.04 3.06 2.96 1mvuB1 TYR 60 HB3 -0.03 0.11 0.05 -0.04 2.98 3.07 1mvuB1 TYR 60 HD2 -0.08 0.01 -0.09 -0.04 7.15 6.95 1mvuB1 TYR 60 HE2 -0.07 -0.06 -0.16 -0.04 6.85 6.52 1mvuB1 ALA 61 H -0.02 0.68 0.24 -0.55 8.40 8.75 1mvuB1 ALA 61 HA 0.37 0.10 0.57 -0.75 4.34 4.63 1mvuB1 ALA 61 HB3 0.42 -0.01 0.10 -0.04 1.41 1.87 1mvuB1 PRO 62 HA 0.08 0.08 0.42 -0.51 4.44 4.51 1mvuB1 PRO 62 HB2 0.06 -0.01 0.11 -0.04 2.28 2.40 1mvuB1 PRO 62 HB3 0.05 0.05 0.09 -0.04 2.02 2.18 1mvuB1 PRO 62 HG2 0.10 0.04 0.11 -0.04 2.03 2.24 1mvuB1 PRO 62 HG3 0.11 0.08 0.12 -0.04 2.03 2.30 1mvuB1 PRO 62 HD2 0.17 0.07 0.24 -0.04 3.68 4.12 1mvuB1 PRO 62 HD3 0.21 0.23 0.30 -0.04 3.65 4.36 1mvuB1 LYS 63 H 0.03 0.13 -0.16 -0.55 8.42 7.86 1mvuB1 LYS 63 HA -0.10 0.08 0.35 -0.75 4.32 3.90 1mvuB1 LYS 63 HB2 -0.32 0.04 0.08 -0.04 1.87 1.62 1mvuB1 LYS 63 HB3 -0.11 -0.01 0.09 -0.04 1.79 1.72 1mvuB1 LYS 63 HG2 -0.00 -0.09 -0.02 -0.04 1.46 1.31 1mvuB1 LYS 63 HG3 -0.85 0.07 -0.18 -0.04 1.46 0.45 1mvuB1 LYS 63 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 1mvuB1 LYS 63 HD3 0.06 0.03 -0.02 -0.04 1.68 1.70 1mvuB1 LYS 63 HE2 -0.56 0.03 -0.08 -0.04 2.99 2.34 1mvuB1 LYS 63 HE3 -0.25 -0.01 -0.02 -0.04 2.99 2.67 1mvuB1 PHE 64 H 0.12 0.44 -0.43 -0.55 8.34 7.92 1mvuB1 PHE 64 HA -0.02 0.19 0.92 -0.75 4.62 4.95 1mvuB1 PHE 64 HB2 0.00 0.16 0.16 -0.04 3.15 3.43 1mvuB1 PHE 64 HB3 -0.02 -0.08 0.13 -0.04 3.06 3.05 1mvuB1 PHE 64 HD2 0.03 0.00 0.04 -0.04 7.28 7.31 1mvuB1 PHE 64 HE2 0.10 0.03 -0.12 -0.04 7.38 7.34 1mvuB1 PHE 64 HZ 0.07 -0.00 -0.11 -0.04 7.32 7.24 1mvuB1 GLN 65 H 0.03 0.41 -0.04 -0.55 8.47 8.32 1mvuB1 GLN 65 HA -0.32 0.05 0.38 -0.75 4.36 3.72 1mvuB1 GLN 65 HB2 -0.03 0.14 0.18 -0.04 2.15 2.40 1mvuB1 GLN 65 HB3 -0.08 -0.01 -0.02 -0.04 2.02 1.86 1mvuB1 GLN 65 HG2 0.07 0.04 -0.10 -0.04 2.40 2.38 1mvuB1 GLN 65 HG3 0.04 -0.04 0.04 -0.04 2.39 2.39 1mvuB1 GLN 65 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1mvuB1 GLN 65 HE22 -0.05 0.02 -0.00 -0.04 7.69 7.62 1mvuB1 ASP 66 H -0.06 0.13 -0.29 -0.55 8.40 7.62 1mvuB1 ASP 66 HA -0.09 0.15 0.60 -0.75 4.63 4.54 1mvuB1 ASP 66 HB2 -0.05 -0.04 0.02 -0.04 2.71 2.59 1mvuB1 ASP 66 HB3 -0.05 0.03 -0.03 -0.04 2.70 2.61 1mvuB1 LYS 67 H -0.04 0.34 -0.37 -0.55 8.42 7.80 1mvuB1 LYS 67 HA -0.03 0.19 0.96 -0.75 4.32 4.68 1mvuB1 LYS 67 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.81 1mvuB1 LYS 67 HB3 0.13 -0.01 0.15 -0.04 1.79 2.02 1mvuB1 LYS 67 HG2 0.19 -0.03 -0.05 -0.04 1.46 1.52 1mvuB1 LYS 67 HG3 0.07 -0.03 -0.29 -0.04 1.46 1.17 1mvuB1 LYS 67 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.53 1mvuB1 LYS 67 HD3 -0.01 0.04 0.15 -0.04 1.68 1.81 1mvuB1 LYS 67 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.89 1mvuB1 LYS 67 HE3 0.04 -0.10 -0.04 -0.04 2.99 2.85 1mvuB1 ALA 68 H -0.05 0.63 0.22 -0.55 8.40 8.65 1mvuB1 ALA 68 HA -0.12 0.42 1.16 -0.75 4.34 5.05 1mvuB1 ALA 68 HB3 -0.06 -0.03 -0.06 -0.04 1.41 1.22 1mvuB1 THR 69 H -0.13 0.44 0.27 -0.55 8.28 8.31 1mvuB1 THR 69 HA -0.01 0.16 0.81 -0.75 4.39 4.60 1mvuB1 THR 69 HB -0.09 -0.07 0.10 -0.04 4.32 4.22 1mvuB1 THR 69 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 1mvuB1 ILE 70 H 0.29 0.21 0.07 -0.55 8.25 8.27 1mvuB1 ILE 70 HA -0.05 0.34 1.04 -0.75 4.18 4.76 1mvuB1 ILE 70 HB -0.10 -0.02 -0.02 -0.04 1.89 1.72 1mvuB1 ILE 70 HG12 -0.15 0.06 -0.14 -0.04 1.49 1.22 1mvuB1 ILE 70 HG13 0.11 -0.09 -0.33 -0.04 1.21 0.86 1mvuB1 ILE 70 HG23 0.18 0.02 -0.18 -0.04 0.93 0.91 1mvuB1 ILE 70 HD13 -0.11 0.01 -0.30 -0.04 0.88 0.44 1mvuB1 ILE 71 H 0.11 0.47 0.26 -0.55 8.25 8.54 1mvuB1 ILE 71 HA 0.05 0.21 0.84 -0.75 4.18 4.52 1mvuB1 ILE 71 HB 0.05 0.00 0.03 -0.04 1.89 1.92 1mvuB1 ILE 71 HG12 0.20 -0.07 -0.17 -0.04 1.49 1.42 1mvuB1 ILE 71 HG13 -0.09 0.01 -0.16 -0.04 1.21 0.93 1mvuB1 ILE 71 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 1mvuB1 ILE 71 HD13 -0.03 -0.00 -0.24 -0.04 0.88 0.57 1mvuB1 ALA 72 H 0.08 0.28 0.19 -0.55 8.40 8.39 1mvuB1 ALA 72 HA 0.16 0.25 0.99 -0.75 4.34 4.99 1mvuB1 ALA 72 HB3 0.03 0.01 -0.08 -0.04 1.41 1.32 1mvuB1 ASP 73 H 0.10 0.81 0.22 -0.55 8.40 8.98 1mvuB1 ASP 73 HA 0.07 0.18 0.89 -0.75 4.63 5.01 1mvuB1 ASP 73 HB2 0.23 0.10 -0.06 -0.04 2.71 2.94 1mvuB1 ASP 73 HB3 0.19 0.00 0.18 -0.04 2.70 3.04 1mvuB1 THR 74 H 0.02 0.29 0.06 -0.55 8.28 8.11 1mvuB1 THR 74 HA -0.01 0.03 0.44 -0.75 4.39 4.10 1mvuB1 THR 74 HB 0.00 0.03 0.01 -0.04 4.32 4.32 1mvuB1 THR 74 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1mvuB1 SER 75 H 0.02 0.08 -0.14 -0.55 8.46 7.86 1mvuB1 SER 75 HA 0.00 0.11 0.39 -0.75 4.49 4.24 1mvuB1 SER 75 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1mvuB1 SER 75 HB3 0.02 -0.04 0.06 -0.04 3.93 3.92 1mvuB1 SER 76 H 0.02 0.07 -0.23 -0.55 8.46 7.78 1mvuB1 SER 76 HA -0.00 0.21 0.73 -0.75 4.49 4.67 1mvuB1 SER 76 HB2 0.02 0.04 0.11 -0.04 3.95 4.08 1mvuB1 SER 76 HB3 0.04 -0.03 0.01 -0.04 3.93 3.92 1mvuB1 ASN 77 H -0.02 0.14 -0.55 -0.55 8.53 7.55 1mvuB1 ASN 77 HA -0.08 -0.11 0.38 -0.75 4.76 4.20 1mvuB1 ASN 77 HB2 -0.08 0.04 -0.15 -0.04 2.88 2.65 1mvuB1 ASN 77 HB3 -0.12 0.19 0.23 -0.04 2.79 3.04 1mvuB1 ASN 77 HD21 -0.44 0.49 0.23 -0.04 7.03 7.27 1mvuB1 ASN 77 HD22 -0.23 0.31 0.11 -0.04 7.74 7.90 1mvuB1 THR 78 H -0.05 0.36 -0.03 -0.55 8.28 8.01 1mvuB1 THR 78 HA -0.17 0.28 1.17 -0.75 4.39 4.92 1mvuB1 THR 78 HB -0.17 -0.11 -0.04 -0.04 4.32 3.95 1mvuB1 THR 78 HG23 -0.59 0.01 -0.25 -0.04 1.22 0.35 1mvuB1 ALA 79 H -0.18 0.73 0.39 -0.55 8.40 8.79 1mvuB1 ALA 79 HA 0.02 0.13 1.02 -0.75 4.34 4.76 1mvuB1 ALA 79 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 1mvuB1 TYR 80 H 0.31 0.77 0.39 -0.55 8.29 9.21 1mvuB1 TYR 80 HA 0.21 0.30 1.09 -0.75 4.56 5.42 1mvuB1 TYR 80 HB2 -0.02 -0.10 -0.07 -0.04 3.06 2.83 1mvuB1 TYR 80 HB3 -0.08 0.04 -0.05 -0.04 2.98 2.85 1mvuB1 TYR 80 HD2 0.02 0.06 -0.33 -0.04 7.15 6.86 1mvuB1 TYR 80 HE2 0.01 -0.03 -0.17 -0.04 6.85 6.62 1mvuB1 LEU 81 H -0.39 0.53 0.25 -0.55 8.37 8.21 1mvuB1 LEU 81 HA -0.63 0.24 0.94 -0.75 4.35 4.14 1mvuB1 LEU 81 HB2 -3.20 0.01 -0.13 -0.04 1.64 -1.72 1mvuB1 LEU 81 HB3 -1.83 -0.05 0.07 -0.04 1.64 -0.22 1mvuB1 LEU 81 HG -0.65 0.00 -0.41 -0.04 1.64 0.55 1mvuB1 LEU 81 HD13 -0.45 0.01 -0.14 -0.04 0.93 0.31 1mvuB1 LEU 81 HD23 -0.51 -0.01 -0.14 -0.04 0.89 0.19 1mvuB1 GLN 82 H -0.24 0.71 0.31 -0.55 8.47 8.69 1mvuB1 GLN 82 HA -0.22 0.31 1.26 -0.75 4.36 4.95 1mvuB1 GLN 82 HB2 -0.14 -0.06 -0.03 -0.04 2.15 1.88 1mvuB1 GLN 82 HB3 -0.13 -0.02 0.11 -0.04 2.02 1.94 1mvuB1 GLN 82 HG2 -0.12 0.04 -0.36 -0.04 2.40 1.92 1mvuB1 GLN 82 HG3 -0.13 0.03 -0.17 -0.04 2.39 2.08 1mvuB1 GLN 82 HE21 -0.08 -0.01 -0.11 -0.04 6.97 6.72 1mvuB1 GLN 82 HE22 -0.09 -0.02 -0.18 -0.04 7.69 7.36 1mvuB1 LEU 83 H -0.20 0.58 0.33 -0.55 8.37 8.53 1mvuB1 LEU 83 HA -0.14 0.32 0.90 -0.75 4.35 4.68 1mvuB1 LEU 83 HB2 -0.18 -0.09 0.13 -0.04 1.64 1.46 1mvuB1 LEU 83 HB3 -0.12 0.07 -0.01 -0.04 1.64 1.54 1mvuB1 LEU 83 HG -0.42 -0.05 -0.20 -0.04 1.64 0.93 1mvuB1 LEU 83 HD13 -0.69 -0.00 -0.08 -0.04 0.93 0.11 1mvuB1 LEU 83 HD23 -0.20 0.01 -0.18 -0.04 0.89 0.48 1mvuB1 SER 84 H -0.07 0.65 0.28 -0.55 8.46 8.77 1mvuB1 SER 84 HA -0.06 0.06 0.83 -0.75 4.49 4.56 1mvuB1 SER 84 HB2 -0.06 0.14 0.04 -0.04 3.95 4.03 1mvuB1 SER 84 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.82 1mvuB1 SER 85 H -0.04 0.10 0.03 -0.55 8.46 8.00 1mvuB1 SER 85 HA -0.03 0.07 0.27 -0.75 4.49 4.05 1mvuB1 SER 85 HB2 -0.03 0.09 -0.06 -0.04 3.95 3.91 1mvuB1 SER 85 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 1mvuB1 LEU 86 H -0.03 0.58 -0.13 -0.55 8.37 8.24 1mvuB1 LEU 86 HA -0.01 0.08 0.29 -0.75 4.35 3.96 1mvuB1 LEU 86 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1mvuB1 LEU 86 HB3 -0.01 0.01 -0.17 -0.04 1.64 1.42 1mvuB1 LEU 86 HG -0.05 0.15 -0.19 -0.04 1.64 1.51 1mvuB1 LEU 86 HD13 -0.04 -0.04 -0.41 -0.04 0.93 0.39 1mvuB1 LEU 86 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.64 1mvuB1 THR 87 H 0.02 0.22 0.23 -0.55 8.28 8.19 1mvuB1 THR 87 HA 0.00 0.19 0.78 -0.75 4.39 4.60 1mvuB1 THR 87 HB 0.01 -0.06 0.18 -0.04 4.32 4.41 1mvuB1 THR 87 HG23 -0.00 0.09 -0.11 -0.04 1.22 1.16 1mvuB1 SER 88 H 0.01 0.18 0.14 -0.55 8.46 8.25 1mvuB1 SER 88 HA 0.02 0.32 0.46 -0.75 4.49 4.54 1mvuB1 SER 88 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1mvuB1 SER 88 HB3 0.01 0.10 -0.06 -0.04 3.93 3.94 1mvuB1 GLU 89 H 0.02 0.02 -0.33 -0.55 8.60 7.77 1mvuB1 GLU 89 HA 0.03 0.13 0.47 -0.75 4.29 4.17 1mvuB1 GLU 89 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.06 1mvuB1 GLU 89 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 1mvuB1 GLU 89 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 1mvuB1 GLU 89 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1mvuB1 ASP 90 H 0.06 0.45 -0.41 -0.55 8.40 7.95 1mvuB1 ASP 90 HA 0.18 0.10 0.49 -0.75 4.63 4.65 1mvuB1 ASP 90 HB2 0.06 0.12 0.04 -0.04 2.71 2.89 1mvuB1 ASP 90 HB3 0.12 -0.02 0.03 -0.04 2.70 2.78 1mvuB1 THR 91 H 0.07 0.33 -0.43 -0.55 8.28 7.70 1mvuB1 THR 91 HA 0.10 0.19 0.53 -0.75 4.39 4.45 1mvuB1 THR 91 HB 0.04 0.10 0.25 -0.04 4.32 4.67 1mvuB1 THR 91 HG23 0.03 -0.01 0.01 -0.04 1.22 1.21 1mvuB1 ALA 92 H 0.12 0.48 0.48 -0.55 8.40 8.93 1mvuB1 ALA 92 HA -0.03 0.01 0.45 -0.75 4.34 4.02 1mvuB1 ALA 92 HB3 -0.22 0.05 -0.26 -0.04 1.41 0.93 1mvuB1 VAL 93 H -0.16 0.59 0.27 -0.55 8.24 8.40 1mvuB1 VAL 93 HA -0.06 0.15 0.80 -0.75 4.13 4.25 1mvuB1 VAL 93 HB -0.20 0.04 0.13 -0.04 2.12 2.04 1mvuB1 VAL 93 HG13 -0.57 -0.01 -0.25 -0.04 0.97 0.09 1mvuB1 VAL 93 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.80 1mvuB1 TYR 94 H 0.09 0.69 0.33 -0.55 8.29 8.85 1mvuB1 TYR 94 HA 0.05 0.31 1.13 -0.75 4.56 5.29 1mvuB1 TYR 94 HB2 0.09 -0.00 0.17 -0.04 3.06 3.27 1mvuB1 TYR 94 HB3 0.26 -0.02 -0.04 -0.04 2.98 3.14 1mvuB1 TYR 94 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.05 1mvuB1 TYR 94 HE2 -0.03 0.06 -0.05 -0.04 6.85 6.79 1mvuB1 TYR 95 H 0.29 0.74 0.32 -0.55 8.29 9.09 1mvuB1 TYR 95 HA 0.18 0.05 0.90 -0.75 4.56 4.94 1mvuB1 TYR 95 HB2 0.37 -0.05 0.01 -0.04 3.06 3.35 1mvuB1 TYR 95 HB3 0.41 0.08 -0.03 -0.04 2.98 3.39 1mvuB1 TYR 95 HD2 0.20 0.04 -0.22 -0.04 7.15 7.13 1mvuB1 TYR 95 HE2 0.06 0.11 -0.21 -0.04 6.85 6.77 1mvuB1 CYS 96 H -0.03 0.08 0.23 -0.55 8.50 8.23 1mvuB1 CYS 96 HA -0.83 0.45 1.11 -0.75 4.58 4.56 1mvuB1 CYS 96 HB2 -1.07 0.09 0.08 -0.04 2.97 2.03 1mvuB1 CYS 96 HB3 -2.08 0.00 -0.06 -0.04 2.97 0.80 1mvuB1 ALA 97 H -0.51 0.58 0.34 -0.55 8.40 8.27 1mvuB1 ALA 97 HA -0.52 0.24 0.84 -0.75 4.34 4.15 1mvuB1 ALA 97 HB3 -1.51 -0.01 -0.11 -0.04 1.41 -0.26 1mvuB1 ARG 98 H -0.34 0.45 0.29 -0.55 8.46 8.31 1mvuB1 ARG 98 HA -0.06 0.35 1.17 -0.75 4.34 5.05 1mvuB1 ARG 98 HB2 -0.04 0.02 -0.07 -0.04 1.90 1.77 1mvuB1 ARG 98 HB3 -0.01 -0.02 -0.14 -0.04 1.80 1.59 1mvuB1 ARG 98 HG2 -0.20 0.03 0.01 -0.04 1.67 1.47 1mvuB1 ARG 98 HG3 -0.23 -0.08 -0.25 -0.04 1.67 1.07 1mvuB1 ARG 98 HD2 -0.48 0.01 -0.24 -0.04 3.22 2.48 1mvuB1 ARG 98 HD3 -0.95 0.03 -0.18 -0.04 3.22 2.08 1mvuB1 ARG 99 H 0.00 0.56 0.22 -0.55 8.46 8.69 1mvuB1 ARG 99 HA -0.24 0.23 0.87 -0.75 4.34 4.44 1mvuB1 ARG 99 HB2 -0.19 -0.05 -0.10 -0.04 1.90 1.52 1mvuB1 ARG 99 HB3 -0.06 -0.13 0.16 -0.04 1.80 1.73 1mvuB1 ARG 99 HG2 -0.34 0.12 -0.05 -0.04 1.67 1.35 1mvuB1 ARG 99 HG3 -0.33 0.11 -0.09 -0.04 1.67 1.32 1mvuB1 ARG 99 HD2 -0.40 -0.07 -0.04 -0.04 3.22 2.66 1mvuB1 ARG 99 HD3 -0.37 0.04 0.05 -0.04 3.22 2.90 1mvuB1 GLU 100 H -0.30 0.12 0.08 -0.55 8.60 7.96 1mvuB1 GLU 100 HA -0.16 0.19 0.71 -0.75 4.29 4.26 1mvuB1 GLU 100 HB2 -0.65 -0.10 0.11 -0.04 2.09 1.41 1mvuB1 GLU 100 HB3 -0.28 0.02 0.06 -0.04 1.99 1.75 1mvuB1 GLU 100 HG2 -0.37 0.04 0.02 -0.04 2.34 1.99 1mvuB1 GLU 100 HG3 -0.40 -0.00 0.13 -0.04 2.34 2.02 1mvuB1 LEU 101 H -0.12 0.44 0.34 -0.55 8.37 8.47 1mvuB1 LEU 101 HA -0.24 0.29 0.90 -0.75 4.35 4.54 1mvuB1 LEU 101 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1mvuB1 LEU 101 HB3 -0.04 -0.00 0.10 -0.04 1.64 1.66 1mvuB1 LEU 101 HG -0.04 0.01 -0.19 -0.04 1.64 1.39 1mvuB1 LEU 101 HD13 0.24 -0.03 -0.18 -0.04 0.93 0.93 1mvuB1 LEU 101 HD23 -0.44 0.02 -0.08 -0.04 0.89 0.35 1mvuB1 TYR 102 H -0.39 0.00 -0.00 -0.55 8.29 7.35 1mvuB1 TYR 102 HA -0.01 0.14 0.54 -0.75 4.56 4.48 1mvuB1 TYR 102 HB2 -0.01 0.02 0.04 -0.04 3.06 3.07 1mvuB1 TYR 102 HB3 -0.01 -0.01 0.09 -0.04 2.98 3.01 1mvuB1 TYR 102 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.97 1mvuB1 TYR 102 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.73 1mvuB1 SER 103 H -0.51 0.01 -0.29 -0.55 8.46 7.12 1mvuB1 SER 103 HA 0.08 0.08 0.51 -0.75 4.49 4.41 1mvuB1 SER 103 HB2 -0.28 0.02 -0.30 -0.04 3.95 3.35 1mvuB1 SER 103 HB3 -0.04 0.06 -0.04 -0.04 3.93 3.86 1mvuB1 TYR 104 H 0.17 0.10 0.12 -0.55 8.29 8.13 1mvuB1 TYR 104 HA -0.00 0.08 0.34 -0.75 4.56 4.23 1mvuB1 TYR 104 HB2 0.02 0.01 0.13 -0.04 3.06 3.17 1mvuB1 TYR 104 HB3 0.03 -0.06 0.13 -0.04 2.98 3.04 1mvuB1 TYR 104 HD2 0.03 -0.00 -0.03 -0.04 7.15 7.11 1mvuB1 TYR 104 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.75 1mvuB1 TYR 105 H 0.09 0.11 -0.24 -0.55 8.29 7.69 1mvuB1 TYR 105 HA -0.29 0.21 0.58 -0.75 4.56 4.31 1mvuB1 TYR 105 HB2 -0.39 0.08 -0.09 -0.04 3.06 2.61 1mvuB1 TYR 105 HB3 -0.04 -0.08 -0.06 -0.04 2.98 2.75 1mvuB1 TYR 105 HD2 -0.13 0.00 -0.13 -0.04 7.15 6.85 1mvuB1 TYR 105 HE2 -0.10 -0.02 -0.13 -0.04 6.85 6.56 1mvuB1 SER 106 H -0.92 0.36 0.13 -0.55 8.46 7.49 1mvuB1 SER 106 HA -0.50 0.13 0.72 -0.75 4.49 4.08 1mvuB1 SER 106 HB2 -0.39 -0.07 -0.12 -0.04 3.95 3.33 1mvuB1 SER 106 HB3 -0.45 0.12 0.09 -0.04 3.93 3.65 1mvuB1 PRO 107 HA -0.25 0.13 0.55 -0.51 4.44 4.36 1mvuB1 PRO 107 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1mvuB1 PRO 107 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1mvuB1 PRO 107 HG2 -0.08 0.02 -0.21 -0.04 2.03 1.72 1mvuB1 PRO 107 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.01 1mvuB1 PRO 107 HD2 -0.21 0.08 0.18 -0.04 3.68 3.69 1mvuB1 PRO 107 HD3 -0.17 0.15 0.07 -0.04 3.65 3.66 1mvuB1 LEU 108 H -0.06 0.14 0.05 -0.55 8.37 7.95 1mvuB1 LEU 108 HA -0.26 0.31 0.65 -0.75 4.35 4.29 1mvuB1 LEU 108 HB2 0.14 -0.01 0.16 -0.04 1.64 1.88 1mvuB1 LEU 108 HB3 -0.52 0.00 -0.01 -0.04 1.64 1.07 1mvuB1 LEU 108 HG -0.22 -0.05 -0.01 -0.04 1.64 1.33 1mvuB1 LEU 108 HD13 -0.27 -0.01 -0.09 -0.04 0.93 0.52 1mvuB1 LEU 108 HD23 -0.72 0.02 -0.24 -0.04 0.89 -0.09 1mvuB1 ASP 109 H -0.13 0.33 0.15 -0.55 8.40 8.20 1mvuB1 ASP 109 HA 0.10 0.16 0.65 -0.75 4.63 4.79 1mvuB1 ASP 109 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.69 1mvuB1 ASP 109 HB3 -0.08 -0.00 -0.04 -0.04 2.70 2.54 1mvuB1 VAL 110 H -0.10 0.17 0.06 -0.55 8.24 7.82 1mvuB1 VAL 110 HA 0.13 0.24 0.99 -0.75 4.13 4.74 1mvuB1 VAL 110 HB -0.13 -0.10 0.02 -0.04 2.12 1.87 1mvuB1 VAL 110 HG13 0.04 0.02 -0.25 -0.04 0.97 0.73 1mvuB1 VAL 110 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.64 1mvuB1 TRP 111 H 0.30 0.26 0.16 -0.55 7.97 8.14 1mvuB1 TRP 111 HA -0.06 0.19 1.12 -0.75 4.62 5.13 1mvuB1 TRP 111 HB2 -0.09 -0.01 0.02 -0.04 3.23 3.11 1mvuB1 TRP 111 HB3 -0.10 0.11 0.05 -0.04 3.23 3.25 1mvuB1 TRP 111 HD1 -0.09 -0.09 -0.63 -0.04 7.22 6.37 1mvuB1 TRP 111 HE1 -0.10 0.45 -0.11 -0.04 10.20 10.40 1mvuB1 TRP 111 HE3 -0.18 0.04 -0.13 -0.04 7.59 7.28 1mvuB1 TRP 111 HZ2 -0.07 -0.02 -0.07 -0.04 7.44 7.24 1mvuB1 TRP 111 HZ3 -0.00 -0.03 -0.17 -0.04 7.13 6.89 1mvuB1 TRP 111 HH2 0.01 -0.04 -0.13 -0.04 7.19 6.99 1mvuB1 GLY 112 H 0.13 0.57 0.33 -0.55 8.43 8.91 1mvuB1 GLY 112 HA2 0.10 0.26 0.71 -0.51 4.01 4.57 1mvuB1 GLY 112 HA3 0.09 -0.08 0.36 -0.51 4.01 3.87 1mvuB1 ALA 113 H 0.12 0.16 0.25 -0.55 8.40 8.39 1mvuB1 ALA 113 HA 0.19 0.11 0.49 -0.75 4.34 4.37 1mvuB1 ALA 113 HB3 0.10 0.01 0.17 -0.04 1.41 1.65 1mvuB1 GLY 114 H 0.22 -0.13 -0.35 -0.55 8.43 7.61 1mvuB1 GLY 114 HA2 0.02 0.13 0.31 -0.51 4.01 3.96 1mvuB1 GLY 114 HA3 -0.16 0.13 0.47 -0.51 4.01 3.95 1mvuB1 THR 115 H 0.04 0.49 0.26 -0.55 8.28 8.53 1mvuB1 THR 115 HA 0.06 0.21 0.85 -0.75 4.39 4.75 1mvuB1 THR 115 HB 0.17 -0.06 0.13 -0.04 4.32 4.52 1mvuB1 THR 115 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.92 1mvuB1 THR 116 H 0.04 0.15 0.11 -0.55 8.28 8.04 1mvuB1 THR 116 HA 0.07 0.26 0.97 -0.75 4.39 4.93 1mvuB1 THR 116 HB 0.03 -0.08 0.13 -0.04 4.32 4.37 1mvuB1 THR 116 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 1mvuB1 VAL 117 H 0.17 0.71 0.43 -0.55 8.24 8.99 1mvuB1 VAL 117 HA 0.04 0.19 0.96 -0.75 4.13 4.56 1mvuB1 VAL 117 HB 0.24 0.09 0.17 -0.04 2.12 2.58 1mvuB1 VAL 117 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1mvuB1 VAL 117 HG23 -0.07 -0.00 -0.12 -0.04 0.95 0.71 1mvuB1 THR 118 H 0.03 0.71 0.34 -0.55 8.28 8.81 1mvuB1 THR 118 HA 0.04 0.13 1.00 -0.75 4.39 4.81 1mvuB1 THR 118 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 1mvuB1 THR 118 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 1mvuB1 VAL 119 H 0.03 0.21 0.05 -0.55 8.24 7.99 1mvuB1 VAL 119 HA 0.01 0.45 0.90 -0.75 4.13 4.74 1mvuB1 VAL 119 HB 0.03 -0.05 -0.10 -0.04 2.12 1.95 1mvuB1 VAL 119 HG13 0.01 0.04 -0.43 -0.04 0.97 0.55 1mvuB1 VAL 119 HG23 0.02 -0.01 -0.36 -0.04 0.95 0.56 1mvuB1 PRO 120 HA 0.01 -0.01 0.42 -0.51 4.44 4.35 1mvuB1 PRO 120 HB2 0.01 0.13 -0.01 -0.04 2.28 2.37 1mvuB1 PRO 120 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 1mvuB1 PRO 120 HG2 0.00 0.03 0.02 -0.04 2.03 2.05 1mvuB1 PRO 120 HG3 0.00 0.01 -0.01 -0.04 2.03 1.99 1mvuB1 PRO 120 HD2 0.01 0.34 0.20 -0.04 3.68 4.19 1mvuB1 PRO 120 HD3 0.01 0.10 0.00 -0.04 3.65 3.72 1mvuB1 SER 121 H 0.01 0.06 0.09 -0.55 8.46 8.07 1mvuB1 SER 121 HA 0.01 0.13 0.46 -0.75 4.49 4.33 1mvuB1 SER 121 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 1mvuB1 SER 121 HB3 0.01 0.02 0.10 -0.04 3.93 4.02