============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 20 1.000 2.014 12.029 24.718 -99.200 -91.000 TYR 31 0.840 4.749 13.364 19.539 -99.200 -91.000 HIS 61 0.900 16.449 11.734 21.573 -99.200 -91.000 HIS 112 0.900 -0.245 7.875 50.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvhA1 THR 3 HA -0.00 -0.05 0.06 -0.75 4.39 3.64 1xvhA1 THR 3 HB -0.00 -0.00 0.02 -0.04 4.32 4.30 1xvhA1 THR 3 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1xvhA1 GLY 5 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 1xvhA1 GLY 5 HA3 -0.00 0.04 0.17 -0.51 4.01 3.71 1xvhA1 ASN 6 H 0.00 0.23 -0.86 -0.55 8.53 7.35 1xvhA1 ASN 6 HA 0.00 0.02 0.50 -0.75 4.76 4.53 1xvhA1 ASN 6 HB2 0.00 0.13 0.10 -0.04 2.88 3.07 1xvhA1 ASN 6 HB3 0.00 -0.04 -0.01 -0.04 2.79 2.70 1xvhA1 ASN 6 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 1xvhA1 ASN 6 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.55 1xvhA1 LEU 7 H -0.00 0.68 0.25 -0.55 8.37 8.75 1xvhA1 LEU 7 HA 0.00 0.01 0.45 -0.75 4.35 4.06 1xvhA1 LEU 7 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 1xvhA1 LEU 7 HB3 -0.00 0.02 0.00 -0.04 1.64 1.62 1xvhA1 LEU 7 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 1xvhA1 LEU 7 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 1xvhA1 LEU 7 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1xvhA1 GLN 8 H -0.00 0.19 -0.24 -0.55 8.47 7.87 1xvhA1 GLN 8 HA -0.01 -0.00 0.32 -0.75 4.36 3.91 1xvhA1 GLN 8 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 1xvhA1 GLN 8 HB3 -0.00 0.15 0.06 -0.04 2.02 2.19 1xvhA1 GLN 8 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.33 1xvhA1 GLN 8 HG3 -0.00 -0.08 0.03 -0.04 2.39 2.30 1xvhA1 GLN 8 HE21 -0.01 0.09 -0.00 -0.04 6.97 7.01 1xvhA1 GLN 8 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.57 1xvhA1 THR 9 H 0.00 0.46 -0.31 -0.55 8.28 7.88 1xvhA1 THR 9 HA 0.01 -0.01 0.40 -0.75 4.39 4.04 1xvhA1 THR 9 HB 0.01 0.17 0.20 -0.04 4.32 4.66 1xvhA1 THR 9 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.14 1xvhA1 ALA 10 H 0.01 0.41 -0.11 -0.55 8.40 8.17 1xvhA1 ALA 10 HA 0.04 0.01 0.50 -0.75 4.34 4.13 1xvhA1 ALA 10 HB3 0.03 0.02 0.12 -0.04 1.41 1.53 1xvhA1 ILE 11 H -0.00 0.50 -0.01 -0.55 8.25 8.18 1xvhA1 ILE 11 HA -0.04 0.01 0.35 -0.75 4.18 3.75 1xvhA1 ILE 11 HB -0.01 0.06 0.10 -0.04 1.89 1.99 1xvhA1 ILE 11 HG12 -0.04 -0.01 -0.06 -0.04 1.49 1.34 1xvhA1 ILE 11 HG13 -0.03 0.03 -0.03 -0.04 1.21 1.14 1xvhA1 ILE 11 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1xvhA1 ILE 11 HD13 -0.02 0.00 -0.26 -0.04 0.88 0.57 1xvhA1 ASN 12 H 0.00 0.60 -0.23 -0.55 8.53 8.36 1xvhA1 ASN 12 HA -0.00 0.02 0.37 -0.75 4.76 4.39 1xvhA1 ASN 12 HB2 0.00 0.19 0.12 -0.04 2.88 3.15 1xvhA1 ASN 12 HB3 0.00 -0.08 0.11 -0.04 2.79 2.78 1xvhA1 ASN 12 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1xvhA1 ASN 12 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 1xvhA1 ASP 13 H 0.02 0.42 -0.48 -0.55 8.40 7.81 1xvhA1 ASP 13 HA 0.01 0.10 0.74 -0.75 4.63 4.73 1xvhA1 ASP 13 HB2 0.03 0.16 0.09 -0.04 2.71 2.94 1xvhA1 ASP 13 HB3 0.06 0.10 0.04 -0.04 2.70 2.86 1xvhA1 LYS 14 H 0.02 0.45 -0.32 -0.55 8.42 8.02 1xvhA1 LYS 14 HA 0.16 0.04 0.37 -0.75 4.32 4.13 1xvhA1 LYS 14 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 1xvhA1 LYS 14 HB3 -0.01 0.14 0.19 -0.04 1.79 2.07 1xvhA1 LYS 14 HG2 -0.03 -0.04 -0.17 -0.04 1.46 1.18 1xvhA1 LYS 14 HG3 -0.02 -0.08 -0.15 -0.04 1.46 1.17 1xvhA1 LYS 14 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 1xvhA1 LYS 14 HD3 -0.08 0.05 0.02 -0.04 1.68 1.63 1xvhA1 LYS 14 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1xvhA1 LYS 14 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1xvhA1 SER 15 H -0.01 0.23 -0.18 -0.55 8.46 7.97 1xvhA1 SER 15 HA -0.04 0.04 0.07 -0.75 4.49 3.81 1xvhA1 SER 15 HB2 -0.02 0.02 0.04 -0.04 3.95 3.96 1xvhA1 SER 15 HB3 -0.02 0.03 0.07 -0.04 3.93 3.98 1xvhA1 GLY 16 H -0.01 0.15 -0.28 -0.55 8.43 7.74 1xvhA1 GLY 16 HA2 -0.02 0.05 0.44 -0.51 4.01 3.97 1xvhA1 GLY 16 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 1xvhA1 THR 17 H -0.03 0.55 -0.07 -0.55 8.28 8.19 1xvhA1 THR 17 HA -0.08 -0.04 0.57 -0.75 4.39 4.08 1xvhA1 THR 17 HB -0.08 0.13 0.23 -0.04 4.32 4.56 1xvhA1 THR 17 HG23 -0.55 -0.03 -0.02 -0.04 1.22 0.57 1xvhA1 LEU 18 H -0.15 0.67 -0.07 -0.55 8.37 8.28 1xvhA1 LEU 18 HA -0.96 -0.01 0.23 -0.75 4.35 2.85 1xvhA1 LEU 18 HB2 -0.14 0.09 0.01 -0.04 1.64 1.56 1xvhA1 LEU 18 HB3 -0.22 -0.03 0.03 -0.04 1.64 1.37 1xvhA1 LEU 18 HG -0.13 0.08 -0.05 -0.04 1.64 1.49 1xvhA1 LEU 18 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.73 1xvhA1 LEU 18 HD23 -0.82 -0.02 -0.04 -0.04 0.89 -0.02 1xvhA1 ALA 19 H -0.06 0.27 -0.57 -0.55 8.40 7.49 1xvhA1 ALA 19 HA 0.03 0.11 0.83 -0.75 4.34 4.56 1xvhA1 ALA 19 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 1xvhA1 SER 20 H 0.01 0.52 -0.18 -0.55 8.46 8.26 1xvhA1 SER 20 HA 0.02 0.09 0.61 -0.75 4.49 4.45 1xvhA1 SER 20 HB2 0.00 -0.11 0.18 -0.04 3.95 3.98 1xvhA1 SER 20 HB3 -0.01 0.26 0.21 -0.04 3.93 4.35 1xvhA1 GLN 21 H 0.02 0.23 0.23 -0.55 8.47 8.40 1xvhA1 GLN 21 HA 0.02 0.09 0.53 -0.75 4.36 4.25 1xvhA1 GLN 21 HB2 0.01 0.11 0.20 -0.04 2.15 2.43 1xvhA1 GLN 21 HB3 0.00 -0.03 0.14 -0.04 2.02 2.10 1xvhA1 GLN 21 HG2 -0.00 -0.10 0.14 -0.04 2.40 2.40 1xvhA1 GLN 21 HG3 -0.00 0.33 0.13 -0.04 2.39 2.80 1xvhA1 GLN 21 HE21 -0.02 0.29 -0.31 -0.04 6.97 6.89 1xvhA1 GLN 21 HE22 -0.02 -0.12 -0.02 -0.04 7.69 7.49 1xvhA1 ASN 22 H 0.01 0.14 -0.18 -0.55 8.53 7.95 1xvhA1 ASN 22 HA -0.02 -0.14 0.26 -0.75 4.76 4.10 1xvhA1 ASN 22 HB2 -0.02 0.03 0.08 -0.04 2.88 2.92 1xvhA1 ASN 22 HB3 -0.01 0.10 0.04 -0.04 2.79 2.88 1xvhA1 ASN 22 HD21 -0.07 0.29 -0.06 -0.04 7.03 7.14 1xvhA1 ASN 22 HD22 -0.05 0.03 -0.07 -0.04 7.74 7.62 1xvhA1 PHE 23 H 0.12 0.21 -0.33 -0.55 8.34 7.79 1xvhA1 PHE 23 HA -0.09 0.03 0.73 -0.75 4.62 4.54 1xvhA1 PHE 23 HB2 -0.17 -0.02 0.05 -0.04 3.15 2.96 1xvhA1 PHE 23 HB3 -0.07 0.23 0.17 -0.04 3.06 3.35 1xvhA1 PHE 23 HD2 -0.10 0.08 -0.06 -0.04 7.28 7.16 1xvhA1 PHE 23 HE2 0.11 0.03 0.03 -0.04 7.38 7.51 1xvhA1 PHE 23 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.31 1xvhA1 LEU 24 H 0.13 0.61 0.04 -0.55 8.37 8.61 1xvhA1 LEU 24 HA -0.06 0.06 0.31 -0.75 4.35 3.90 1xvhA1 LEU 24 HB2 0.04 -0.07 0.12 -0.04 1.64 1.69 1xvhA1 LEU 24 HB3 0.03 -0.07 0.05 -0.04 1.64 1.61 1xvhA1 LEU 24 HG 0.20 0.18 -0.13 -0.04 1.64 1.85 1xvhA1 LEU 24 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 1xvhA1 LEU 24 HD23 0.18 -0.01 0.06 -0.04 0.89 1.08 1xvhA1 ASP 25 H -0.06 0.50 -0.22 -0.55 8.40 8.08 1xvhA1 ASP 25 HA -0.07 0.17 0.83 -0.75 4.63 4.80 1xvhA1 ASP 25 HB2 -0.04 0.14 0.11 -0.04 2.71 2.89 1xvhA1 ASP 25 HB3 -0.04 -0.05 0.19 -0.04 2.70 2.76 1xvhA1 ALA 26 H -0.20 0.41 -0.43 -0.55 8.40 7.64 1xvhA1 ALA 26 HA -0.09 -0.09 0.54 -0.75 4.34 3.94 1xvhA1 ALA 26 HB3 -0.19 0.07 0.21 -0.04 1.41 1.46 1xvhA1 ASP 27 H -0.07 0.07 0.14 -0.55 8.40 7.99 1xvhA1 ASP 27 HA -0.06 0.13 0.49 -0.75 4.63 4.43 1xvhA1 ASP 27 HB2 -0.04 -0.09 0.08 -0.04 2.71 2.62 1xvhA1 ASP 27 HB3 -0.03 -0.04 0.06 -0.04 2.70 2.65 1xvhA1 GLU 28 H -0.05 0.17 0.19 -0.55 8.60 8.37 1xvhA1 GLU 28 HA -0.09 0.18 0.20 -0.75 4.29 3.83 1xvhA1 GLU 28 HB2 -0.04 0.08 0.16 -0.04 2.09 2.25 1xvhA1 GLU 28 HB3 -0.03 -0.04 0.16 -0.04 1.99 2.04 1xvhA1 GLU 28 HG2 -0.01 -0.03 -0.16 -0.04 2.34 2.10 1xvhA1 GLU 28 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 1xvhA1 GLN 29 H -0.02 0.08 -0.12 -0.55 8.47 7.86 1xvhA1 GLN 29 HA 0.00 0.10 0.42 -0.75 4.36 4.12 1xvhA1 LYS 30 H -0.03 0.14 -0.32 -0.55 8.42 7.66 1xvhA1 LYS 30 HA 0.03 0.08 0.54 -0.75 4.32 4.21 1xvhA1 LYS 30 HB2 -0.05 0.03 0.06 -0.04 1.87 1.87 1xvhA1 LYS 30 HB3 -0.00 0.07 -0.09 -0.04 1.79 1.73 1xvhA1 LYS 30 HG2 0.01 0.06 -0.03 -0.04 1.46 1.46 1xvhA1 LYS 30 HG3 -0.01 -0.13 -0.02 -0.04 1.46 1.26 1xvhA1 LYS 30 HD2 -0.03 -0.19 0.08 -0.04 1.69 1.50 1xvhA1 LYS 30 HD3 -0.02 0.32 -0.01 -0.04 1.68 1.93 1xvhA1 LYS 30 HE2 -0.01 0.06 0.05 -0.04 2.99 3.04 1xvhA1 LYS 30 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1xvhA1 ARG 31 H -0.09 0.48 -0.15 -0.55 8.46 8.14 1xvhA1 ARG 31 HA 0.04 0.05 0.54 -0.75 4.34 4.21 1xvhA1 ARG 31 HB2 -0.14 0.07 0.10 -0.04 1.90 1.89 1xvhA1 ARG 31 HB3 -0.24 -0.04 0.00 -0.04 1.80 1.48 1xvhA1 ARG 31 HG2 -1.07 -0.00 0.03 -0.04 1.67 0.59 1xvhA1 ARG 31 HG3 -0.35 0.07 -0.20 -0.04 1.67 1.15 1xvhA1 ARG 31 HD2 -1.02 -0.09 -0.04 -0.04 3.22 2.03 1xvhA1 ARG 31 HD3 -0.50 0.22 -0.00 -0.04 3.22 2.90 1xvhA1 ASN 32 H 0.03 0.53 -0.14 -0.55 8.53 8.40 1xvhA1 ASN 32 HA 0.09 0.01 0.40 -0.75 4.76 4.51 1xvhA1 ASN 32 HB2 0.03 0.08 0.19 -0.04 2.88 3.14 1xvhA1 ASN 32 HB3 0.04 -0.04 0.02 -0.04 2.79 2.76 1xvhA1 ASN 32 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1xvhA1 ASN 32 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1xvhA1 ALA 33 H 0.07 0.56 -0.12 -0.55 8.40 8.36 1xvhA1 ALA 33 HA 0.05 -0.02 0.41 -0.75 4.34 4.03 1xvhA1 ALA 33 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 1xvhA1 TYR 34 H 0.26 0.49 -0.25 -0.55 8.29 8.24 1xvhA1 TYR 34 HA 0.06 0.02 0.56 -0.75 4.56 4.45 1xvhA1 TYR 34 HB2 0.13 0.08 -0.02 -0.04 3.06 3.20 1xvhA1 TYR 34 HB3 0.26 0.11 0.15 -0.04 2.98 3.46 1xvhA1 TYR 34 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 1xvhA1 TYR 34 HE2 -0.11 0.00 -0.02 -0.04 6.85 6.68 1xvhA1 ASN 35 H 0.23 0.64 0.00 -0.55 8.53 8.86 1xvhA1 ASN 35 HA -0.12 -0.00 0.47 -0.75 4.76 4.35 1xvhA1 ASN 35 HB2 0.10 0.09 0.19 -0.04 2.88 3.22 1xvhA1 ASN 35 HB3 0.03 -0.06 -0.00 -0.04 2.79 2.73 1xvhA1 ASN 35 HD21 0.38 -0.03 -0.04 -0.04 7.03 7.30 1xvhA1 ASN 35 HD22 0.22 -0.02 -0.10 -0.04 7.74 7.79 1xvhA1 GLN 36 H 0.02 0.76 -0.06 -0.55 8.47 8.65 1xvhA1 GLN 36 HA -0.02 -0.02 0.45 -0.75 4.36 4.02 1xvhA1 GLN 36 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 1xvhA1 GLN 36 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.93 1xvhA1 GLN 36 HG2 0.01 -0.05 0.02 -0.04 2.40 2.33 1xvhA1 GLN 36 HG3 0.02 0.05 0.06 -0.04 2.39 2.48 1xvhA1 GLN 36 HE21 0.02 -0.04 -0.06 -0.04 6.97 6.85 1xvhA1 GLN 36 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1xvhA1 ALA 37 H -0.05 0.51 -0.21 -0.55 8.40 8.10 1xvhA1 ALA 37 HA -0.04 -0.03 0.44 -0.75 4.34 3.96 1xvhA1 ALA 37 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.30 1xvhA1 VAL 38 H -0.29 0.70 -0.04 -0.55 8.24 8.07 1xvhA1 VAL 38 HA -0.17 0.01 0.53 -0.75 4.13 3.75 1xvhA1 VAL 38 HB -0.30 0.10 0.17 -0.04 2.12 2.04 1xvhA1 VAL 38 HG13 -0.13 -0.03 -0.03 -0.04 0.97 0.74 1xvhA1 VAL 38 HG23 -0.70 0.03 0.04 -0.04 0.95 0.28 1xvhA1 SER 39 H -0.09 0.61 -0.05 -0.55 8.46 8.38 1xvhA1 SER 39 HA -0.05 0.00 0.50 -0.75 4.49 4.19 1xvhA1 SER 39 HB2 -0.03 0.08 0.13 -0.04 3.95 4.08 1xvhA1 SER 39 HB3 -0.03 -0.06 0.01 -0.04 3.93 3.81 1xvhA1 ALA 40 H -0.04 0.64 -0.08 -0.55 8.40 8.37 1xvhA1 ALA 40 HA -0.02 -0.01 0.47 -0.75 4.34 4.02 1xvhA1 ALA 40 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1xvhA1 ALA 41 H -0.05 0.55 -0.22 -0.55 8.40 8.13 1xvhA1 ALA 41 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 1xvhA1 ALA 41 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 1xvhA1 GLU 42 H -0.04 0.58 -0.06 -0.55 8.60 8.53 1xvhA1 GLU 42 HA -0.02 -0.01 0.40 -0.75 4.29 3.90 1xvhA1 GLU 42 HB2 -0.03 0.11 0.18 -0.04 2.09 2.30 1xvhA1 GLU 42 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1xvhA1 GLU 42 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1xvhA1 GLU 42 HG3 -0.05 0.10 0.06 -0.04 2.34 2.41 1xvhA1 THR 43 H -0.02 0.52 -0.22 -0.55 8.28 8.01 1xvhA1 THR 43 HA -0.01 -0.03 0.45 -0.75 4.39 4.04 1xvhA1 THR 43 HB -0.01 0.19 0.19 -0.04 4.32 4.65 1xvhA1 THR 43 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1xvhA1 ILE 44 H -0.02 0.36 -0.14 -0.55 8.25 7.91 1xvhA1 ILE 44 HA -0.01 0.03 0.47 -0.75 4.18 3.92 1xvhA1 ILE 44 HB -0.01 0.10 0.19 -0.04 1.89 2.13 1xvhA1 ILE 44 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.39 1xvhA1 ILE 44 HG13 -0.01 0.06 0.08 -0.04 1.21 1.30 1xvhA1 ILE 44 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1xvhA1 ILE 44 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 1xvhA1 LEU 45 H -0.01 0.57 0.01 -0.55 8.37 8.39 1xvhA1 LEU 45 HA -0.01 0.03 0.51 -0.75 4.35 4.13 1xvhA1 ASN 46 H -0.01 0.29 -0.69 -0.55 8.53 7.56 1xvhA1 ASN 46 HA -0.01 0.15 0.71 -0.75 4.76 4.86 1xvhA1 ASN 46 HB2 -0.01 0.07 0.09 -0.04 2.88 2.99 1xvhA1 ASN 46 HB3 -0.01 -0.11 0.07 -0.04 2.79 2.70 1xvhA1 ASN 46 HD21 -0.01 -0.10 -0.07 -0.04 7.03 6.81 1xvhA1 ASN 46 HD22 -0.01 -0.04 -0.11 -0.04 7.74 7.54 1xvhA1 THR 53 HA -0.00 -0.10 0.24 -0.75 4.39 3.77 1xvhA1 ALA 54 H -0.00 0.07 0.13 -0.55 8.40 8.05 1xvhA1 ALA 54 HA -0.00 0.15 0.59 -0.75 4.34 4.32 1xvhA1 ALA 54 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.50 1xvhA1 LYS 55 H -0.00 0.21 0.22 -0.55 8.42 8.29 1xvhA1 LYS 55 HA -0.00 0.14 0.52 -0.75 4.32 4.23 1xvhA1 LYS 55 HB2 -0.00 0.10 0.18 -0.04 1.87 2.11 1xvhA1 LYS 55 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.83 1xvhA1 LYS 55 HG2 -0.00 -0.05 -0.16 -0.04 1.46 1.21 1xvhA1 LYS 55 HG3 -0.00 0.06 0.07 -0.04 1.46 1.55 1xvhA1 LYS 55 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 1xvhA1 LYS 55 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1xvhA1 LYS 55 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1xvhA1 LYS 55 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xvhA1 THR 56 H -0.00 0.10 -0.16 -0.55 8.28 7.67 1xvhA1 THR 56 HA -0.00 0.11 0.48 -0.75 4.39 4.22 1xvhA1 THR 56 HB -0.00 0.05 -0.02 -0.04 4.32 4.31 1xvhA1 THR 56 HG23 -0.00 0.02 0.04 -0.04 1.22 1.24 1xvhA1 ALA 57 H -0.00 0.14 -0.25 -0.55 8.40 7.74 1xvhA1 ALA 57 HA -0.00 0.08 0.56 -0.75 4.34 4.22 1xvhA1 ALA 57 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1xvhA1 VAL 58 H -0.00 0.48 -0.08 -0.55 8.24 8.09 1xvhA1 VAL 58 HA -0.00 0.08 0.56 -0.75 4.13 4.02 1xvhA1 VAL 58 HB -0.00 0.04 0.13 -0.04 2.12 2.25 1xvhA1 VAL 58 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 1xvhA1 VAL 58 HG23 -0.00 0.06 -0.07 -0.04 0.95 0.90 1xvhA1 GLU 59 H -0.00 0.64 -0.09 -0.55 8.60 8.61 1xvhA1 GLU 59 HA -0.00 0.02 0.39 -0.75 4.29 3.95 1xvhA1 GLU 59 HB2 -0.00 0.07 0.22 -0.04 2.09 2.34 1xvhA1 GLU 59 HB3 -0.00 -0.03 -0.06 -0.04 1.99 1.86 1xvhA1 GLU 59 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1xvhA1 GLU 59 HG3 -0.00 0.05 0.06 -0.04 2.34 2.41 1xvhA1 GLN 60 H -0.00 0.52 -0.19 -0.55 8.47 8.25 1xvhA1 GLN 60 HA 0.00 0.01 0.48 -0.75 4.36 4.09 1xvhA1 GLN 60 HB2 -0.00 0.11 0.24 -0.04 2.15 2.46 1xvhA1 GLN 60 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1xvhA1 GLN 60 HG2 0.00 -0.03 0.05 -0.04 2.40 2.38 1xvhA1 GLN 60 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 1xvhA1 GLN 60 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.87 1xvhA1 GLN 60 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1xvhA1 ALA 61 H -0.00 0.52 -0.21 -0.55 8.40 8.16 1xvhA1 ALA 61 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1xvhA1 ALA 61 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1xvhA1 LEU 62 H -0.00 0.56 -0.14 -0.55 8.37 8.25 1xvhA1 LEU 62 HA 0.00 0.02 0.57 -0.75 4.35 4.18 1xvhA1 LEU 62 HB2 0.00 0.03 0.12 -0.04 1.64 1.74 1xvhA1 LEU 62 HB3 0.00 0.13 0.19 -0.04 1.64 1.92 1xvhA1 LEU 62 HG 0.01 -0.02 -0.21 -0.04 1.64 1.38 1xvhA1 LEU 62 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1xvhA1 LEU 62 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1xvhA1 ASN 63 H 0.00 0.64 -0.04 -0.55 8.53 8.59 1xvhA1 ASN 63 HA 0.01 -0.01 0.51 -0.75 4.76 4.51 1xvhA1 ASN 63 HB2 0.00 0.16 0.24 -0.04 2.88 3.24 1xvhA1 ASN 63 HB3 0.01 -0.02 -0.13 -0.04 2.79 2.61 1xvhA1 ASN 63 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.98 1xvhA1 ASN 63 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 1xvhA1 ASN 64 H 0.01 0.61 -0.18 -0.55 8.53 8.42 1xvhA1 ASN 64 HA 0.02 -0.01 0.47 -0.75 4.76 4.49 1xvhA1 ASN 64 HB2 0.00 0.14 0.19 -0.04 2.88 3.17 1xvhA1 ASN 64 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1xvhA1 ASN 64 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 1xvhA1 ASN 64 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1xvhA1 VAL 65 H 0.01 0.53 -0.14 -0.55 8.24 8.09 1xvhA1 VAL 65 HA 0.02 0.02 0.52 -0.75 4.13 3.93 1xvhA1 VAL 65 HB 0.02 0.08 0.15 -0.04 2.12 2.34 1xvhA1 VAL 65 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1xvhA1 VAL 65 HG23 -0.05 0.07 -0.08 -0.04 0.95 0.85 1xvhA1 ASN 66 H 0.04 0.63 -0.00 -0.55 8.53 8.65 1xvhA1 ASN 66 HA 0.09 0.01 0.44 -0.75 4.76 4.55 1xvhA1 ASN 66 HB2 0.02 0.07 0.16 -0.04 2.88 3.09 1xvhA1 ASN 66 HB3 0.02 -0.04 0.02 -0.04 2.79 2.75 1xvhA1 ASN 66 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 1xvhA1 ASN 66 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1xvhA1 ASN 67 H 0.05 0.67 -0.09 -0.55 8.53 8.61 1xvhA1 ASN 67 HA 0.07 0.00 0.48 -0.75 4.76 4.56 1xvhA1 ASN 67 HB2 0.04 0.11 0.16 -0.04 2.88 3.15 1xvhA1 ASN 67 HB3 0.05 -0.06 0.02 -0.04 2.79 2.76 1xvhA1 ASN 67 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.92 1xvhA1 ASN 67 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1xvhA1 ALA 68 H 0.11 0.52 -0.19 -0.55 8.40 8.28 1xvhA1 ALA 68 HA 0.11 -0.02 0.38 -0.75 4.34 4.07 1xvhA1 ALA 68 HB3 0.18 -0.00 -0.02 -0.04 1.41 1.54 1xvhA1 LYS 69 H 0.22 0.69 -0.08 -0.55 8.42 8.69 1xvhA1 LYS 69 HA -0.03 -0.02 0.47 -0.75 4.32 3.99 1xvhA1 LYS 69 HB2 0.29 0.05 0.12 -0.04 1.87 2.29 1xvhA1 LYS 69 HB3 0.13 0.07 0.14 -0.04 1.79 2.08 1xvhA1 LYS 69 HG2 -0.04 -0.01 -0.08 -0.04 1.46 1.30 1xvhA1 LYS 69 HG3 -0.26 -0.06 0.05 -0.04 1.46 1.15 1xvhA1 LYS 69 HD2 0.12 0.02 -0.02 -0.04 1.69 1.76 1xvhA1 LYS 69 HD3 0.06 0.01 -0.03 -0.04 1.68 1.68 1xvhA1 LYS 69 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1xvhA1 LYS 69 HE3 -0.08 -0.04 0.00 -0.04 2.99 2.83 1xvhA1 HIS 70 H 0.18 0.55 -0.11 -0.55 8.41 8.48 1xvhA1 HIS 70 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1xvhA1 HIS 70 HB2 0.02 0.04 0.14 -0.04 3.26 3.42 1xvhA1 HIS 70 HB3 0.02 0.04 0.11 -0.04 3.20 3.34 1xvhA1 HIS 70 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 1xvhA1 HIS 70 HE1 0.00 -0.04 0.01 -0.04 7.75 7.69 1xvhA1 ALA 71 H 0.10 0.41 -0.35 -0.55 8.40 8.02 1xvhA1 ALA 71 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 1xvhA1 ALA 71 HB3 0.05 -0.02 0.12 -0.04 1.41 1.53 1xvhA1 LEU 72 H -0.01 0.37 -0.34 -0.55 8.37 7.85 1xvhA1 LEU 72 HA -0.04 -0.16 0.34 -0.75 4.35 3.75 1xvhA1 LEU 72 HB2 -0.06 0.12 0.09 -0.04 1.64 1.76 1xvhA1 LEU 72 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1xvhA1 LEU 72 HG -0.01 0.27 0.16 -0.04 1.64 2.02 1xvhA1 LEU 72 HD13 -0.19 -0.03 0.01 -0.04 0.93 0.69 1xvhA1 LEU 72 HD23 0.05 -0.04 -0.06 -0.04 0.89 0.80 1xvhA1 ASN 73 H -0.07 -0.02 0.30 -0.55 8.53 8.20 1xvhA1 ASN 73 HA -0.06 0.23 1.02 -0.75 4.76 5.19 1xvhA1 ASN 73 HB2 -0.04 -0.11 0.24 -0.04 2.88 2.92 1xvhA1 ASN 73 HB3 -0.04 0.28 0.00 -0.04 2.79 2.99 1xvhA1 ASN 73 HD21 -0.03 -0.06 0.07 -0.04 7.03 6.97 1xvhA1 ASN 73 HD22 -0.03 0.05 0.06 -0.04 7.74 7.78 1xvhA1 GLY 74 H -0.06 0.57 0.18 -0.55 8.43 8.57 1xvhA1 GLY 74 HA2 -0.05 0.22 0.07 -0.51 4.01 3.74 1xvhA1 GLY 74 HA3 -0.05 0.18 0.21 -0.51 4.01 3.84 1xvhA1 THR 75 H -0.04 0.15 -0.18 -0.55 8.28 7.66 1xvhA1 THR 75 HA -0.02 0.10 0.36 -0.75 4.39 4.07 1xvhA1 THR 75 HB -0.04 0.01 0.07 -0.04 4.32 4.33 1xvhA1 THR 75 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1xvhA1 GLN 76 H -0.04 0.14 -0.12 -0.55 8.47 7.91 1xvhA1 GLN 76 HA -0.02 0.04 0.55 -0.75 4.36 4.18 1xvhA1 GLN 76 HB2 -0.03 0.02 0.11 -0.04 2.15 2.22 1xvhA1 GLN 76 HB3 -0.04 0.03 0.17 -0.04 2.02 2.15 1xvhA1 GLN 76 HG2 -0.02 0.04 -0.16 -0.04 2.40 2.21 1xvhA1 GLN 76 HG3 -0.02 -0.04 -0.06 -0.04 2.39 2.22 1xvhA1 GLN 76 HE21 -0.02 0.03 0.02 -0.04 6.97 6.96 1xvhA1 GLN 76 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.64 1xvhA1 ASN 77 H -0.03 0.60 -0.09 -0.55 8.53 8.46 1xvhA1 ASN 77 HA -0.02 -0.00 0.48 -0.75 4.76 4.46 1xvhA1 ASN 77 HB2 -0.04 0.11 0.19 -0.04 2.88 3.10 1xvhA1 ASN 77 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.68 1xvhA1 ASN 77 HD21 -0.04 -0.21 0.02 -0.04 7.03 6.75 1xvhA1 ASN 77 HD22 -0.05 0.59 0.10 -0.04 7.74 8.34 1xvhA1 LEU 78 H -0.02 0.67 -0.11 -0.55 8.37 8.36 1xvhA1 LEU 78 HA -0.01 -0.07 0.52 -0.75 4.35 4.03 1xvhA1 LEU 78 HB2 -0.02 -0.05 0.04 -0.04 1.64 1.58 1xvhA1 LEU 78 HB3 -0.01 0.18 0.16 -0.04 1.64 1.92 1xvhA1 LEU 78 HG -0.01 0.05 -0.26 -0.04 1.64 1.38 1xvhA1 LEU 78 HD13 -0.01 -0.04 -0.35 -0.04 0.93 0.49 1xvhA1 LEU 78 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.75 1xvhA1 ASN 79 H -0.01 0.58 -0.01 -0.55 8.53 8.53 1xvhA1 ASN 79 HA -0.01 0.05 0.45 -0.75 4.76 4.50 1xvhA1 ASN 79 HB2 -0.01 0.03 0.17 -0.04 2.88 3.04 1xvhA1 ASN 79 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 1xvhA1 ASN 79 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1xvhA1 ASN 79 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.61 1xvhA1 ASN 80 H -0.01 0.67 -0.10 -0.55 8.53 8.54 1xvhA1 ASN 80 HA -0.01 0.01 0.57 -0.75 4.76 4.58 1xvhA1 ASN 80 HB2 -0.01 0.10 0.16 -0.04 2.88 3.08 1xvhA1 ASN 80 HB3 -0.01 -0.06 -0.01 -0.04 2.79 2.68 1xvhA1 ASN 80 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 1xvhA1 ASN 80 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1xvhA1 ALA 81 H -0.01 0.61 -0.10 -0.55 8.40 8.35 1xvhA1 ALA 81 HA -0.00 -0.00 0.57 -0.75 4.34 4.15 1xvhA1 ALA 81 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 1xvhA1 LYS 82 H -0.01 0.63 -0.07 -0.55 8.42 8.42 1xvhA1 LYS 82 HA -0.00 0.01 0.57 -0.75 4.32 4.14 1xvhA1 LYS 82 HB2 -0.00 0.12 0.19 -0.04 1.87 2.13 1xvhA1 LYS 82 HB3 -0.00 -0.05 -0.03 -0.04 1.79 1.66 1xvhA1 LYS 82 HG2 -0.00 0.20 0.08 -0.04 1.46 1.70 1xvhA1 LYS 82 HG3 -0.00 0.05 0.04 -0.04 1.46 1.51 1xvhA1 LYS 82 HD2 -0.01 -0.10 -0.04 -0.04 1.69 1.50 1xvhA1 LYS 82 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 1xvhA1 LYS 82 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 1xvhA1 LYS 82 HE3 -0.01 -0.13 -0.08 -0.04 2.99 2.73 1xvhA1 GLN 83 H -0.00 0.53 -0.11 -0.55 8.47 8.35 1xvhA1 GLN 83 HA -0.00 0.00 0.35 -0.75 4.36 3.96 1xvhA1 GLN 83 HB2 -0.00 0.06 0.14 -0.04 2.15 2.30 1xvhA1 GLN 83 HB3 -0.00 0.08 0.15 -0.04 2.02 2.21 1xvhA1 GLN 83 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 1xvhA1 GLN 83 HG3 -0.00 -0.02 -0.09 -0.04 2.39 2.24 1xvhA1 GLN 83 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 1xvhA1 GLN 83 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.66 1xvhA1 ALA 84 H -0.00 0.56 -0.14 -0.55 8.40 8.26 1xvhA1 ALA 84 HA -0.00 0.00 0.44 -0.75 4.34 4.03 1xvhA1 ALA 84 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1xvhA1 ALA 85 H 0.00 0.51 -0.23 -0.55 8.40 8.14 1xvhA1 ALA 85 HA 0.00 -0.03 0.51 -0.75 4.34 4.07 1xvhA1 ALA 85 HB3 0.00 0.06 0.15 -0.04 1.41 1.58 1xvhA1 ILE 86 H -0.00 0.63 -0.06 -0.55 8.25 8.27 1xvhA1 ILE 86 HA -0.00 -0.00 0.44 -0.75 4.18 3.87 1xvhA1 ILE 86 HB -0.00 0.07 0.17 -0.04 1.89 2.08 1xvhA1 ILE 86 HG12 -0.00 -0.06 0.06 -0.04 1.49 1.44 1xvhA1 ILE 86 HG13 -0.00 0.10 0.06 -0.04 1.21 1.33 1xvhA1 ILE 86 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1xvhA1 ILE 86 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1xvhA1 THR 87 H -0.00 0.70 -0.06 -0.55 8.28 8.37 1xvhA1 THR 87 HA -0.00 -0.01 0.43 -0.75 4.39 4.06 1xvhA1 THR 87 HB -0.00 0.11 0.15 -0.04 4.32 4.54 1xvhA1 THR 87 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 1xvhA1 ALA 88 H -0.00 0.53 -0.17 -0.55 8.40 8.21 1xvhA1 ALA 88 HA -0.01 0.00 0.45 -0.75 4.34 4.04 1xvhA1 ALA 88 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 1xvhA1 ILE 89 H -0.00 0.58 -0.14 -0.55 8.25 8.13 1xvhA1 ILE 89 HA -0.01 -0.02 0.34 -0.75 4.18 3.74 1xvhA1 ILE 89 HB -0.00 0.11 0.18 -0.04 1.89 2.14 1xvhA1 ILE 89 HG12 -0.00 -0.09 -0.01 -0.04 1.49 1.35 1xvhA1 ILE 89 HG13 -0.00 0.07 0.03 -0.04 1.21 1.27 1xvhA1 ILE 89 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1xvhA1 ILE 89 HD13 0.00 -0.04 -0.32 -0.04 0.88 0.48 1xvhA1 ASN 90 H -0.00 0.64 -0.14 -0.55 8.53 8.49 1xvhA1 ASN 90 HA -0.00 -0.01 0.42 -0.75 4.76 4.41 1xvhA1 ASN 90 HB2 -0.00 0.10 0.18 -0.04 2.88 3.12 1xvhA1 ASN 90 HB3 -0.00 -0.06 -0.00 -0.04 2.79 2.68 1xvhA1 ASN 90 HD21 -0.00 -0.08 -0.05 -0.04 7.03 6.86 1xvhA1 ASN 90 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.60 1xvhA1 GLY 91 H -0.01 0.49 -0.20 -0.55 8.43 8.17 1xvhA1 GLY 91 HA2 -0.01 0.02 0.48 -0.51 4.01 3.99 1xvhA1 GLY 91 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.79 1xvhA1 ALA 92 H -0.01 0.46 -0.67 -0.55 8.40 7.64 1xvhA1 ALA 92 HA -0.01 0.02 0.79 -0.75 4.34 4.39 1xvhA1 ALA 92 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1xvhA1 SER 93 H -0.01 0.24 0.13 -0.55 8.46 8.27 1xvhA1 SER 93 HA -0.01 0.13 0.24 -0.75 4.49 4.09 1xvhA1 SER 93 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.94 1xvhA1 SER 93 HB3 -0.01 0.03 0.08 -0.04 3.93 4.00 1xvhA1 ASP 94 H -0.01 0.06 -0.18 -0.55 8.40 7.73 1xvhA1 ASP 94 HA -0.01 0.12 0.64 -0.75 4.63 4.62 1xvhA1 ASP 94 HB2 -0.01 0.14 0.17 -0.04 2.71 2.96 1xvhA1 ASP 94 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 1xvhA1 LEU 95 H -0.01 0.29 -0.27 -0.55 8.37 7.84 1xvhA1 LEU 95 HA -0.01 0.02 0.56 -0.75 4.35 4.16 1xvhA1 LEU 95 HB2 -0.01 0.20 0.10 -0.04 1.64 1.89 1xvhA1 LEU 95 HB3 -0.01 -0.15 0.04 -0.04 1.64 1.49 1xvhA1 LEU 95 HG -0.01 -0.05 -0.00 -0.04 1.64 1.54 1xvhA1 LEU 95 HD13 -0.01 0.04 0.01 -0.04 0.93 0.93 1xvhA1 LEU 95 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.59 1xvhA1 ASN 96 H -0.00 0.05 0.20 -0.55 8.53 8.23 1xvhA1 ASN 96 HA -0.00 0.28 0.79 -0.75 4.76 5.08 1xvhA1 ASN 96 HB2 -0.00 -0.07 0.21 -0.04 2.88 2.97 1xvhA1 ASN 96 HB3 -0.00 0.16 0.13 -0.04 2.79 3.04 1xvhA1 ASN 96 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 1xvhA1 ASN 96 HD22 -0.00 0.11 0.07 -0.04 7.74 7.88 1xvhA1 GLN 97 H -0.00 0.19 0.17 -0.55 8.47 8.28 1xvhA1 GLN 97 HA -0.00 0.16 0.31 -0.75 4.36 4.07 1xvhA1 GLN 97 HB2 -0.00 0.08 0.14 -0.04 2.15 2.33 1xvhA1 GLN 97 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 1xvhA1 GLN 97 HG2 -0.00 0.03 -0.00 -0.04 2.40 2.38 1xvhA1 GLN 97 HG3 -0.00 -0.03 -0.12 -0.04 2.39 2.20 1xvhA1 GLN 97 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 1xvhA1 GLN 97 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.63 1xvhA1 LYS 98 H -0.00 0.07 -0.12 -0.55 8.42 7.82 1xvhA1 LYS 98 HA -0.00 0.10 0.47 -0.75 4.32 4.14 1xvhA1 LYS 98 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 1xvhA1 LYS 98 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 1xvhA1 LYS 98 HG2 -0.00 0.02 -0.14 -0.04 1.46 1.30 1xvhA1 LYS 98 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 1xvhA1 LYS 98 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1xvhA1 LYS 98 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1xvhA1 LYS 98 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.92 1xvhA1 LYS 98 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xvhA1 GLN 99 H -0.00 0.07 -0.22 -0.55 8.47 7.77 1xvhA1 GLN 99 HA -0.00 0.06 0.47 -0.75 4.36 4.14 1xvhA1 GLN 99 HB2 -0.00 0.07 0.15 -0.04 2.15 2.32 1xvhA1 GLN 99 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.03 1xvhA1 GLN 99 HG2 -0.00 0.04 0.03 -0.04 2.40 2.43 1xvhA1 GLN 99 HG3 -0.00 -0.11 0.04 -0.04 2.39 2.27 1xvhA1 GLN 99 HE21 -0.00 0.09 0.03 -0.04 6.97 7.04 1xvhA1 GLN 99 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1xvhA1 LYS 100 H -0.00 0.64 -0.05 -0.55 8.42 8.45 1xvhA1 LYS 100 HA -0.00 0.04 0.41 -0.75 4.32 4.01 1xvhA1 LYS 100 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1xvhA1 LYS 100 HB3 -0.00 -0.03 -0.09 -0.04 1.79 1.62 1xvhA1 LYS 100 HG2 -0.00 0.08 -0.00 -0.04 1.46 1.49 1xvhA1 LYS 100 HG3 -0.00 0.00 -0.08 -0.04 1.46 1.34 1xvhA1 LYS 100 HD2 -0.00 -0.14 -0.12 -0.04 1.69 1.38 1xvhA1 LYS 100 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.52 1xvhA1 LYS 100 HE2 -0.01 0.08 0.01 -0.04 2.99 3.03 1xvhA1 LYS 100 HE3 -0.00 -0.10 -0.04 -0.04 2.99 2.81 1xvhA1 ASP 101 H -0.00 0.59 -0.18 -0.55 8.40 8.26 1xvhA1 ASP 101 HA -0.00 0.01 0.38 -0.75 4.63 4.26 1xvhA1 ASP 101 HB2 -0.00 0.11 0.18 -0.04 2.71 2.96 1xvhA1 ASP 101 HB3 -0.00 -0.05 -0.01 -0.04 2.70 2.60 1xvhA1 ALA 102 H -0.00 0.47 -0.23 -0.55 8.40 8.09 1xvhA1 ALA 102 HA 0.00 0.00 0.38 -0.75 4.34 3.97 1xvhA1 ALA 102 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1xvhA1 LEU 103 H -0.00 0.57 -0.12 -0.55 8.37 8.28 1xvhA1 LEU 103 HA 0.00 -0.00 0.46 -0.75 4.35 4.06 1xvhA1 LEU 103 HB2 -0.00 0.14 0.14 -0.04 1.64 1.88 1xvhA1 LEU 103 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1xvhA1 LEU 103 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1xvhA1 LEU 103 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1xvhA1 LEU 103 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1xvhA1 LYS 104 H -0.00 0.57 -0.15 -0.55 8.42 8.29 1xvhA1 LYS 104 HA -0.00 0.00 0.48 -0.75 4.32 4.04 1xvhA1 LYS 104 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 1xvhA1 LYS 104 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 1xvhA1 LYS 104 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 1xvhA1 LYS 104 HG3 -0.00 0.19 0.01 -0.04 1.46 1.62 1xvhA1 LYS 104 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.53 1xvhA1 LYS 104 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1xvhA1 LYS 104 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1xvhA1 LYS 104 HE3 -0.00 0.03 -0.12 -0.04 2.99 2.86 1xvhA1 ALA 105 H 0.00 0.56 -0.13 -0.55 8.40 8.29 1xvhA1 ALA 105 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1xvhA1 ALA 105 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1xvhA1 GLN 106 H 0.00 0.46 -0.18 -0.55 8.47 8.21 1xvhA1 GLN 106 HA 0.00 0.03 0.47 -0.75 4.36 4.10 1xvhA1 GLN 106 HB2 0.00 0.15 0.16 -0.04 2.15 2.42 1xvhA1 GLN 106 HB3 0.01 -0.07 -0.00 -0.04 2.02 1.91 1xvhA1 GLN 106 HG2 0.00 -0.06 0.02 -0.04 2.40 2.32 1xvhA1 GLN 106 HG3 0.00 0.26 0.10 -0.04 2.39 2.71 1xvhA1 GLN 106 HE21 0.01 -0.04 -0.07 -0.04 6.97 6.83 1xvhA1 GLN 106 HE22 0.00 0.03 -0.11 -0.04 7.69 7.57 1xvhA1 ALA 107 H 0.00 0.49 -0.17 -0.55 8.40 8.18 1xvhA1 ALA 107 HA 0.00 -0.05 0.41 -0.75 4.34 3.95 1xvhA1 ALA 107 HB3 0.00 0.03 0.16 -0.04 1.41 1.55 1xvhA1 ASN 108 H 0.00 0.66 -0.07 -0.55 8.53 8.57 1xvhA1 ASN 108 HA -0.00 -0.01 0.27 -0.75 4.76 4.27 1xvhA1 ASN 108 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 1xvhA1 ASN 108 HB3 -0.00 -0.05 0.00 -0.04 2.79 2.70 1xvhA1 ASN 108 HD21 -0.00 -0.07 -0.02 -0.04 7.03 6.90 1xvhA1 ASN 108 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 1xvhA1 GLY 109 H 0.00 0.35 -0.46 -0.55 8.43 7.78 1xvhA1 GLY 109 HA2 -0.00 0.06 0.58 -0.51 4.01 4.14 1xvhA1 GLY 109 HA3 0.00 -0.01 0.28 -0.51 4.01 3.77 1xvhA1 ALA 110 H -0.00 0.46 -0.36 -0.55 8.40 7.95 1xvhA1 ALA 110 HA 0.00 -0.09 0.34 -0.75 4.34 3.83 1xvhA1 ALA 110 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.47 1xvhA1 GLN 111 H -0.00 0.04 0.24 -0.55 8.47 8.21 1xvhA1 GLN 111 HA -0.00 0.23 0.77 -0.75 4.36 4.61 1xvhA1 GLN 111 HB2 0.00 -0.07 0.06 -0.04 2.15 2.09 1xvhA1 GLN 111 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 1xvhA1 GLN 111 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 1xvhA1 GLN 111 HG3 -0.00 0.19 -0.03 -0.04 2.39 2.51 1xvhA1 GLN 111 HE21 0.00 -0.04 0.02 -0.04 6.97 6.92 1xvhA1 GLN 111 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1xvhA1 ARG 112 H -0.00 0.08 0.08 -0.55 8.46 8.06 1xvhA1 ARG 112 HA -0.01 0.26 0.77 -0.75 4.34 4.61 1xvhA1 ARG 112 HB2 -0.00 -0.10 0.06 -0.04 1.90 1.81 1xvhA1 ARG 112 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.78 1xvhA1 ARG 112 HG2 0.00 -0.01 -0.25 -0.04 1.67 1.37 1xvhA1 ARG 112 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 1xvhA1 ARG 112 HD2 -0.00 0.21 0.19 -0.04 3.22 3.58 1xvhA1 ARG 112 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1xvhA1 VAL 113 H -0.01 0.24 0.12 -0.55 8.24 8.04 1xvhA1 VAL 113 HA -0.01 0.13 0.39 -0.75 4.13 3.89 1xvhA1 VAL 113 HB -0.02 -0.01 0.17 -0.04 2.12 2.21 1xvhA1 VAL 113 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.82 1xvhA1 VAL 113 HG23 -0.02 0.06 -0.11 -0.04 0.95 0.84 1xvhA1 SER 114 H -0.01 0.11 -0.15 -0.55 8.46 7.86 1xvhA1 SER 114 HA -0.01 0.09 0.27 -0.75 4.49 4.08 1xvhA1 SER 114 HB2 -0.01 0.06 0.02 -0.04 3.95 3.97 1xvhA1 SER 114 HB3 -0.01 0.05 0.08 -0.04 3.93 4.00 1xvhA1 ASN 115 H -0.00 0.10 -0.31 -0.55 8.53 7.78 1xvhA1 ASN 115 HA -0.00 0.07 0.47 -0.75 4.76 4.55 1xvhA1 ASN 115 HB2 -0.00 0.05 0.16 -0.04 2.88 3.04 1xvhA1 ASN 115 HB3 0.00 0.09 0.07 -0.04 2.79 2.90 1xvhA1 ASN 115 HD21 -0.00 0.04 0.00 -0.04 7.03 7.03 1xvhA1 ASN 115 HD22 -0.00 0.04 0.00 -0.04 7.74 7.73 1xvhA1 ALA 116 H -0.00 0.35 -0.06 -0.55 8.40 8.14 1xvhA1 ALA 116 HA 0.00 0.08 0.58 -0.75 4.34 4.24 1xvhA1 ALA 116 HB3 -0.00 0.07 -0.04 -0.04 1.41 1.39 1xvhA1 GLN 117 H 0.00 0.54 -0.07 -0.55 8.47 8.39 1xvhA1 GLN 117 HA 0.02 0.05 0.60 -0.75 4.36 4.27 1xvhA1 GLN 117 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1xvhA1 GLN 117 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 1xvhA1 GLN 117 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1xvhA1 GLN 117 HG3 -0.00 0.15 0.04 -0.04 2.39 2.53 1xvhA1 GLN 117 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1xvhA1 GLN 117 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1xvhA1 ASP 118 H 0.01 0.53 -0.15 -0.55 8.40 8.24 1xvhA1 ASP 118 HA 0.03 0.00 0.51 -0.75 4.63 4.42 1xvhA1 ASP 118 HB2 0.01 0.12 0.22 -0.04 2.71 3.02 1xvhA1 ASP 118 HB3 0.02 -0.05 0.02 -0.04 2.70 2.64 1xvhA1 VAL 119 H 0.02 0.53 -0.12 -0.55 8.24 8.12 1xvhA1 VAL 119 HA 0.03 -0.02 0.42 -0.75 4.13 3.81 1xvhA1 VAL 119 HB 0.01 0.13 0.19 -0.04 2.12 2.41 1xvhA1 VAL 119 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 1xvhA1 VAL 119 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1xvhA1 GLN 120 H 0.03 0.58 -0.06 -0.55 8.47 8.47 1xvhA1 GLN 120 HA 0.01 0.03 0.52 -0.75 4.36 4.16 1xvhA1 GLN 120 HB2 0.02 0.03 0.16 -0.04 2.15 2.31 1xvhA1 GLN 120 HB3 0.04 0.09 0.15 -0.04 2.02 2.26 1xvhA1 GLN 120 HG2 0.02 -0.02 -0.21 -0.04 2.40 2.14 1xvhA1 GLN 120 HG3 0.01 -0.01 0.06 -0.04 2.39 2.40 1xvhA1 GLN 120 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 1xvhA1 GLN 120 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 1xvhA1 HIS 121 H 0.12 0.58 -0.18 -0.55 8.41 8.39 1xvhA1 HIS 121 HA -0.00 -0.01 0.44 -0.75 4.63 4.31 1xvhA1 HIS 121 HB2 -0.00 0.02 0.14 -0.04 3.26 3.38 1xvhA1 HIS 121 HB3 -0.00 0.12 0.22 -0.04 3.20 3.49 1xvhA1 HIS 121 HD2 -0.00 0.01 -0.17 -0.04 6.97 6.77 1xvhA1 HIS 121 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1xvhA1 ASN 122 H 0.11 0.67 -0.03 -0.55 8.53 8.73 1xvhA1 ASN 122 HA 0.00 -0.03 0.40 -0.75 4.76 4.38 1xvhA1 ASN 122 HB2 0.03 0.09 0.17 -0.04 2.88 3.13 1xvhA1 ASN 122 HB3 0.02 -0.06 0.04 -0.04 2.79 2.76 1xvhA1 ASN 122 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.93 1xvhA1 ASN 122 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 1xvhA1 ALA 123 H -0.01 0.74 -0.11 -0.55 8.40 8.48 1xvhA1 ALA 123 HA -0.02 -0.03 0.43 -0.75 4.34 3.96 1xvhA1 ALA 123 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1xvhA1 THR 124 H -0.07 0.54 -0.17 -0.55 8.28 8.02 1xvhA1 THR 124 HA -0.05 0.03 0.42 -0.75 4.39 4.03 1xvhA1 THR 124 HB -0.15 0.10 0.17 -0.04 4.32 4.41 1xvhA1 THR 124 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.02 1xvhA1 GLU 125 H -0.22 0.72 0.02 -0.55 8.60 8.58 1xvhA1 GLU 125 HA -0.12 -0.00 0.54 -0.75 4.29 3.96 1xvhA1 GLU 125 HB2 -0.34 0.03 0.10 -0.04 2.09 1.84 1xvhA1 GLU 125 HB3 -0.10 0.08 0.15 -0.04 1.99 2.08 1xvhA1 GLU 125 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1xvhA1 GLU 125 HG3 -0.04 0.01 -0.11 -0.04 2.34 2.16 1xvhA1 LEU 126 H -0.05 0.68 -0.11 -0.55 8.37 8.34 1xvhA1 LEU 126 HA -0.02 -0.00 0.31 -0.75 4.35 3.89 1xvhA1 LEU 126 HB2 -0.02 0.01 0.10 -0.04 1.64 1.70 1xvhA1 LEU 126 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 1xvhA1 LEU 126 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 1xvhA1 LEU 126 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1xvhA1 LEU 126 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 1xvhA1 ASN 127 H -0.04 0.46 -0.28 -0.55 8.53 8.13 1xvhA1 ASN 127 HA -0.02 -0.04 0.37 -0.75 4.76 4.32 1xvhA1 ASN 127 HB2 -0.02 0.13 0.14 -0.04 2.88 3.08 1xvhA1 ASN 127 HB3 -0.03 0.11 0.09 -0.04 2.79 2.92 1xvhA1 ASN 127 HD21 -0.01 -0.10 0.05 -0.04 7.03 6.92 1xvhA1 ASN 127 HD22 -0.02 0.09 -0.06 -0.04 7.74 7.71 1xvhA1 THR 128 H -0.04 0.40 -0.42 -0.55 8.28 7.68 1xvhA1 THR 128 HA -0.02 0.09 0.55 -0.75 4.39 4.27 1xvhA1 THR 128 HB -0.02 -0.09 0.07 -0.04 4.32 4.24 1xvhA1 THR 128 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12