============================================================================= 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 10.386 -6.417 16.683 -99.200 -91.000 TYR 31 0.840 13.258 -5.228 21.845 -99.200 -91.000 HIS 59 0.900 19.691 4.750 19.794 -99.200 -91.000 HIS 110 0.900 5.810 -5.481 -9.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvhB1 THR 3 HA 0.00 -0.06 0.06 -0.75 4.39 3.64 1xvhB1 THR 3 HB 0.00 0.01 0.02 -0.04 4.32 4.31 1xvhB1 THR 3 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1xvhB1 GLY 5 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 1xvhB1 GLY 5 HA3 0.00 0.04 0.16 -0.51 4.01 3.71 1xvhB1 ASN 6 H 0.00 0.20 -0.78 -0.55 8.53 7.41 1xvhB1 ASN 6 HA 0.00 0.02 0.48 -0.75 4.76 4.51 1xvhB1 ASN 6 HB2 0.00 0.11 0.08 -0.04 2.88 3.03 1xvhB1 ASN 6 HB3 0.00 -0.02 -0.03 -0.04 2.79 2.70 1xvhB1 ASN 6 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 1xvhB1 ASN 6 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.56 1xvhB1 LEU 7 H 0.00 0.68 0.28 -0.55 8.37 8.78 1xvhB1 LEU 7 HA 0.00 0.02 0.50 -0.75 4.35 4.12 1xvhB1 LEU 7 HB2 -0.00 0.08 0.11 -0.04 1.64 1.78 1xvhB1 LEU 7 HB3 -0.00 0.01 0.00 -0.04 1.64 1.61 1xvhB1 LEU 7 HG -0.01 -0.02 -0.16 -0.04 1.64 1.41 1xvhB1 LEU 7 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1xvhB1 LEU 7 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 1xvhB1 GLN 8 H -0.00 0.18 -0.22 -0.55 8.47 7.88 1xvhB1 GLN 8 HA -0.00 0.01 0.35 -0.75 4.36 3.96 1xvhB1 GLN 8 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 1xvhB1 GLN 8 HB3 0.00 0.16 0.07 -0.04 2.02 2.21 1xvhB1 GLN 8 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.34 1xvhB1 GLN 8 HG3 -0.00 -0.08 0.04 -0.04 2.39 2.31 1xvhB1 GLN 8 HE21 -0.00 0.05 0.01 -0.04 6.97 6.99 1xvhB1 GLN 8 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 1xvhB1 THR 9 H 0.00 0.48 -0.29 -0.55 8.28 7.93 1xvhB1 THR 9 HA 0.01 -0.00 0.41 -0.75 4.39 4.05 1xvhB1 THR 9 HB 0.01 0.16 0.19 -0.04 4.32 4.63 1xvhB1 THR 9 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1xvhB1 ALA 10 H 0.01 0.40 -0.21 -0.55 8.40 8.05 1xvhB1 ALA 10 HA 0.04 0.01 0.28 -0.75 4.34 3.92 1xvhB1 ALA 10 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1xvhB1 ILE 11 H 0.00 0.50 -0.03 -0.55 8.25 8.17 1xvhB1 ILE 11 HA -0.02 0.02 0.41 -0.75 4.18 3.83 1xvhB1 ILE 11 HB -0.01 0.06 0.13 -0.04 1.89 2.03 1xvhB1 ILE 11 HG12 -0.03 -0.00 -0.05 -0.04 1.49 1.36 1xvhB1 ILE 11 HG13 -0.02 0.05 0.00 -0.04 1.21 1.20 1xvhB1 ILE 11 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1xvhB1 ILE 11 HD13 -0.02 -0.00 -0.24 -0.04 0.88 0.58 1xvhB1 ASN 12 H 0.00 0.62 -0.15 -0.55 8.53 8.46 1xvhB1 ASN 12 HA -0.00 0.01 0.37 -0.75 4.76 4.38 1xvhB1 ASN 12 HB2 0.00 0.19 0.12 -0.04 2.88 3.15 1xvhB1 ASN 12 HB3 0.00 -0.08 0.09 -0.04 2.79 2.75 1xvhB1 ASN 12 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1xvhB1 ASN 12 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.64 1xvhB1 ASP 13 H 0.02 0.42 -0.51 -0.55 8.40 7.78 1xvhB1 ASP 13 HA 0.01 0.07 0.63 -0.75 4.63 4.59 1xvhB1 ASP 13 HB2 0.03 0.17 0.09 -0.04 2.71 2.95 1xvhB1 ASP 13 HB3 0.05 0.11 0.03 -0.04 2.70 2.85 1xvhB1 LYS 14 H 0.02 0.39 -0.42 -0.55 8.42 7.86 1xvhB1 LYS 14 HA 0.16 0.04 0.28 -0.75 4.32 4.04 1xvhB1 LYS 14 HB2 -0.02 0.02 0.15 -0.04 1.87 1.99 1xvhB1 LYS 14 HB3 -0.01 0.27 0.23 -0.04 1.79 2.25 1xvhB1 LYS 14 HG2 -0.03 -0.04 -0.20 -0.04 1.46 1.15 1xvhB1 LYS 14 HG3 -0.03 -0.07 -0.08 -0.04 1.46 1.25 1xvhB1 LYS 14 HD2 -0.08 -0.04 -0.01 -0.04 1.69 1.52 1xvhB1 LYS 14 HD3 -0.05 0.10 0.03 -0.04 1.68 1.72 1xvhB1 LYS 14 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 1xvhB1 LYS 14 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1xvhB1 SER 15 H -0.01 0.21 -0.13 -0.55 8.46 7.99 1xvhB1 SER 15 HA -0.04 0.06 0.32 -0.75 4.49 4.07 1xvhB1 SER 15 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 1xvhB1 SER 15 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1xvhB1 GLY 16 H -0.02 0.15 -0.20 -0.55 8.43 7.81 1xvhB1 GLY 16 HA2 -0.02 0.06 0.41 -0.51 4.01 3.95 1xvhB1 GLY 16 HA3 -0.02 0.06 0.27 -0.51 4.01 3.81 1xvhB1 THR 17 H -0.04 0.53 -0.17 -0.55 8.28 8.05 1xvhB1 THR 17 HA -0.09 -0.02 0.53 -0.75 4.39 4.05 1xvhB1 THR 17 HB -0.09 0.14 0.20 -0.04 4.32 4.52 1xvhB1 THR 17 HG23 -0.55 -0.03 -0.03 -0.04 1.22 0.58 1xvhB1 LEU 18 H -0.17 0.59 -0.06 -0.55 8.37 8.18 1xvhB1 LEU 18 HA -1.02 -0.02 0.27 -0.75 4.35 2.82 1xvhB1 LEU 18 HB2 -0.16 0.12 0.09 -0.04 1.64 1.65 1xvhB1 LEU 18 HB3 -0.24 -0.05 0.05 -0.04 1.64 1.35 1xvhB1 LEU 18 HG -0.15 0.23 0.03 -0.04 1.64 1.70 1xvhB1 LEU 18 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.72 1xvhB1 LEU 18 HD23 -0.81 -0.03 -0.03 -0.04 0.89 -0.02 1xvhB1 ALA 19 H -0.07 0.25 -0.51 -0.55 8.40 7.53 1xvhB1 ALA 19 HA 0.02 0.10 0.80 -0.75 4.34 4.51 1xvhB1 ALA 19 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 1xvhB1 SER 20 H 0.02 0.52 -0.17 -0.55 8.46 8.29 1xvhB1 SER 20 HA 0.02 0.10 0.54 -0.75 4.49 4.39 1xvhB1 SER 20 HB2 0.00 -0.11 0.18 -0.04 3.95 3.97 1xvhB1 SER 20 HB3 -0.01 0.24 0.18 -0.04 3.93 4.30 1xvhB1 GLN 21 H 0.02 0.23 0.22 -0.55 8.47 8.40 1xvhB1 GLN 21 HA 0.02 0.09 0.56 -0.75 4.36 4.28 1xvhB1 GLN 21 HB2 0.01 0.11 0.20 -0.04 2.15 2.43 1xvhB1 GLN 21 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1xvhB1 GLN 21 HG2 -0.00 -0.10 0.14 -0.04 2.40 2.39 1xvhB1 GLN 21 HG3 -0.00 0.32 0.12 -0.04 2.39 2.79 1xvhB1 GLN 21 HE21 -0.02 0.27 -0.26 -0.04 6.97 6.92 1xvhB1 GLN 21 HE22 -0.01 -0.13 -0.01 -0.04 7.69 7.49 1xvhB1 ASN 22 H 0.01 0.15 -0.18 -0.55 8.53 7.97 1xvhB1 ASN 22 HA -0.02 -0.16 0.33 -0.75 4.76 4.16 1xvhB1 ASN 22 HB2 -0.02 0.03 0.08 -0.04 2.88 2.94 1xvhB1 ASN 22 HB3 -0.01 0.11 0.03 -0.04 2.79 2.87 1xvhB1 ASN 22 HD21 -0.07 0.28 -0.05 -0.04 7.03 7.15 1xvhB1 ASN 22 HD22 -0.05 0.03 -0.06 -0.04 7.74 7.62 1xvhB1 PHE 23 H 0.11 0.18 -0.28 -0.55 8.34 7.81 1xvhB1 PHE 23 HA -0.08 0.04 0.74 -0.75 4.62 4.56 1xvhB1 PHE 23 HB2 -0.15 -0.00 0.06 -0.04 3.15 3.02 1xvhB1 PHE 23 HB3 -0.06 0.19 0.17 -0.04 3.06 3.33 1xvhB1 PHE 23 HD2 -0.08 0.06 -0.06 -0.04 7.28 7.16 1xvhB1 PHE 23 HE2 0.11 0.04 0.04 -0.04 7.38 7.52 1xvhB1 PHE 23 HZ 0.07 -0.02 -0.02 -0.04 7.32 7.30 1xvhB1 LEU 24 H 0.15 0.60 0.06 -0.55 8.37 8.63 1xvhB1 LEU 24 HA -0.06 0.06 0.35 -0.75 4.35 3.95 1xvhB1 LEU 24 HB2 0.04 -0.08 0.14 -0.04 1.64 1.70 1xvhB1 LEU 24 HB3 0.03 -0.06 0.06 -0.04 1.64 1.64 1xvhB1 LEU 24 HG 0.20 0.19 -0.09 -0.04 1.64 1.90 1xvhB1 LEU 24 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.78 1xvhB1 LEU 24 HD23 0.18 -0.00 0.07 -0.04 0.89 1.09 1xvhB1 ASP 25 H -0.05 0.46 -0.20 -0.55 8.40 8.06 1xvhB1 ASP 25 HA -0.07 0.18 0.80 -0.75 4.63 4.78 1xvhB1 ASP 25 HB2 -0.04 0.13 0.11 -0.04 2.71 2.88 1xvhB1 ASP 25 HB3 -0.04 -0.04 0.18 -0.04 2.70 2.75 1xvhB1 ALA 26 H -0.18 0.34 -0.46 -0.55 8.40 7.56 1xvhB1 ALA 26 HA -0.09 -0.09 0.49 -0.75 4.34 3.90 1xvhB1 ALA 26 HB3 -0.18 0.07 0.21 -0.04 1.41 1.47 1xvhB1 ASP 27 H -0.07 0.07 0.16 -0.55 8.40 8.01 1xvhB1 ASP 27 HA -0.06 0.12 0.47 -0.75 4.63 4.41 1xvhB1 ASP 27 HB2 -0.04 -0.07 0.12 -0.04 2.71 2.68 1xvhB1 ASP 27 HB3 -0.03 -0.05 0.12 -0.04 2.70 2.71 1xvhB1 GLU 28 H -0.05 0.17 0.20 -0.55 8.60 8.38 1xvhB1 GLU 28 HA -0.08 0.18 0.36 -0.75 4.29 3.99 1xvhB1 GLU 28 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 1xvhB1 GLU 28 HB3 -0.03 -0.04 0.16 -0.04 1.99 2.04 1xvhB1 GLU 28 HG2 -0.01 -0.03 -0.13 -0.04 2.34 2.13 1xvhB1 GLU 28 HG3 -0.02 0.04 0.07 -0.04 2.34 2.38 1xvhB1 GLN 29 H -0.02 0.08 -0.16 -0.55 8.47 7.83 1xvhB1 GLN 29 HA 0.00 0.09 0.38 -0.75 4.36 4.08 1xvhB1 GLN 29 HB2 0.00 0.06 0.07 -0.04 2.15 2.24 1xvhB1 GLN 29 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.04 1xvhB1 GLN 29 HG2 0.01 0.05 -0.50 -0.04 2.40 1.92 1xvhB1 GLN 29 HG3 0.01 0.04 -0.07 -0.04 2.39 2.33 1xvhB1 GLN 29 HE21 -0.01 0.04 0.02 -0.04 6.97 6.97 1xvhB1 GLN 29 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1xvhB1 LYS 30 H -0.03 0.11 -0.37 -0.55 8.42 7.59 1xvhB1 LYS 30 HA 0.03 0.09 0.54 -0.75 4.32 4.23 1xvhB1 LYS 30 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 1xvhB1 LYS 30 HB3 -0.00 0.07 -0.08 -0.04 1.79 1.75 1xvhB1 LYS 30 HG2 0.01 0.06 -0.03 -0.04 1.46 1.47 1xvhB1 LYS 30 HG3 -0.01 -0.14 -0.02 -0.04 1.46 1.25 1xvhB1 LYS 30 HD2 -0.03 -0.20 0.09 -0.04 1.69 1.51 1xvhB1 LYS 30 HD3 -0.02 0.36 0.02 -0.04 1.68 2.00 1xvhB1 LYS 30 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 1xvhB1 LYS 30 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1xvhB1 ARG 31 H -0.09 0.54 -0.13 -0.55 8.46 8.23 1xvhB1 ARG 31 HA 0.01 0.04 0.52 -0.75 4.34 4.15 1xvhB1 ARG 31 HB2 -0.13 0.07 0.15 -0.04 1.90 1.95 1xvhB1 ARG 31 HB3 -0.24 -0.04 0.01 -0.04 1.80 1.50 1xvhB1 ARG 31 HG2 -0.92 -0.03 0.04 -0.04 1.67 0.73 1xvhB1 ARG 31 HG3 -0.32 0.14 -0.16 -0.04 1.67 1.29 1xvhB1 ARG 31 HD2 -1.05 -0.09 -0.04 -0.04 3.22 2.00 1xvhB1 ARG 31 HD3 -0.48 0.20 -0.00 -0.04 3.22 2.90 1xvhB1 ASN 32 H 0.03 0.59 -0.09 -0.55 8.53 8.51 1xvhB1 ASN 32 HA 0.09 0.01 0.41 -0.75 4.76 4.52 1xvhB1 ASN 32 HB2 0.03 0.07 0.14 -0.04 2.88 3.08 1xvhB1 ASN 32 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.74 1xvhB1 ASN 32 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1xvhB1 ASN 32 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.63 1xvhB1 ALA 33 H 0.06 0.55 -0.16 -0.55 8.40 8.31 1xvhB1 ALA 33 HA 0.05 -0.02 0.45 -0.75 4.34 4.07 1xvhB1 ALA 33 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1xvhB1 TYR 34 H 0.24 0.53 -0.18 -0.55 8.29 8.33 1xvhB1 TYR 34 HA 0.06 0.00 0.49 -0.75 4.56 4.36 1xvhB1 TYR 34 HB2 0.14 0.09 0.01 -0.04 3.06 3.27 1xvhB1 TYR 34 HB3 0.27 0.12 0.17 -0.04 2.98 3.49 1xvhB1 TYR 34 HD2 0.02 0.01 -0.08 -0.04 7.15 7.07 1xvhB1 TYR 34 HE2 -0.10 0.02 -0.02 -0.04 6.85 6.71 1xvhB1 ASN 35 H 0.20 0.64 -0.02 -0.55 8.53 8.81 1xvhB1 ASN 35 HA -0.14 -0.02 0.33 -0.75 4.76 4.18 1xvhB1 ASN 35 HB2 0.09 0.09 0.17 -0.04 2.88 3.19 1xvhB1 ASN 35 HB3 0.03 -0.06 -0.02 -0.04 2.79 2.70 1xvhB1 ASN 35 HD21 0.36 -0.03 -0.04 -0.04 7.03 7.27 1xvhB1 ASN 35 HD22 0.18 -0.04 -0.09 -0.04 7.74 7.75 1xvhB1 GLN 36 H 0.01 0.71 -0.11 -0.55 8.47 8.54 1xvhB1 GLN 36 HA -0.03 -0.01 0.55 -0.75 4.36 4.12 1xvhB1 GLN 36 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 1xvhB1 GLN 36 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.95 1xvhB1 GLN 36 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 1xvhB1 GLN 36 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 1xvhB1 GLN 36 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.85 1xvhB1 GLN 36 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1xvhB1 ALA 37 H -0.05 0.57 -0.13 -0.55 8.40 8.24 1xvhB1 ALA 37 HA -0.04 -0.02 0.49 -0.75 4.34 4.02 1xvhB1 ALA 37 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 1xvhB1 VAL 38 H -0.28 0.65 -0.05 -0.55 8.24 8.01 1xvhB1 VAL 38 HA -0.15 0.02 0.56 -0.75 4.13 3.80 1xvhB1 VAL 38 HB -0.30 0.09 0.16 -0.04 2.12 2.02 1xvhB1 VAL 38 HG13 -0.12 -0.02 -0.02 -0.04 0.97 0.76 1xvhB1 VAL 38 HG23 -0.66 0.03 0.03 -0.04 0.95 0.31 1xvhB1 SER 39 H -0.09 0.56 -0.10 -0.55 8.46 8.27 1xvhB1 SER 39 HA -0.05 0.00 0.42 -0.75 4.49 4.11 1xvhB1 SER 39 HB2 -0.03 0.09 0.14 -0.04 3.95 4.11 1xvhB1 SER 39 HB3 -0.03 -0.05 0.04 -0.04 3.93 3.85 1xvhB1 ALA 40 H -0.04 0.60 -0.10 -0.55 8.40 8.31 1xvhB1 ALA 40 HA -0.02 0.02 0.54 -0.75 4.34 4.12 1xvhB1 ALA 40 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1xvhB1 ALA 41 H -0.04 0.52 -0.21 -0.55 8.40 8.13 1xvhB1 ALA 41 HA -0.02 -0.01 0.48 -0.75 4.34 4.04 1xvhB1 ALA 41 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 1xvhB1 GLU 42 H -0.04 0.57 -0.07 -0.55 8.60 8.51 1xvhB1 GLU 42 HA -0.02 -0.02 0.46 -0.75 4.29 3.95 1xvhB1 GLU 42 HB2 -0.03 0.07 0.18 -0.04 2.09 2.26 1xvhB1 GLU 42 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.89 1xvhB1 GLU 42 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1xvhB1 GLU 42 HG3 -0.04 0.10 0.05 -0.04 2.34 2.40 1xvhB1 THR 43 H -0.02 0.55 -0.20 -0.55 8.28 8.06 1xvhB1 THR 43 HA -0.01 -0.00 0.37 -0.75 4.39 3.99 1xvhB1 THR 43 HB -0.01 0.17 0.16 -0.04 4.32 4.59 1xvhB1 THR 43 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.05 1xvhB1 ILE 44 H -0.01 0.30 -0.25 -0.55 8.25 7.74 1xvhB1 ILE 44 HA -0.01 0.01 0.51 -0.75 4.18 3.95 1xvhB1 ILE 44 HB -0.01 0.10 0.20 -0.04 1.89 2.13 1xvhB1 ILE 44 HG12 -0.01 -0.05 0.05 -0.04 1.49 1.44 1xvhB1 ILE 44 HG13 -0.01 0.07 0.08 -0.04 1.21 1.31 1xvhB1 ILE 44 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1xvhB1 ILE 44 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.75 1xvhB1 LEU 45 H -0.01 0.61 -0.03 -0.55 8.37 8.40 1xvhB1 LEU 45 HA -0.01 0.02 0.41 -0.75 4.35 4.02 1xvhB1 LEU 45 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 1xvhB1 LEU 45 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.62 1xvhB1 LEU 45 HG -0.01 -0.07 -0.03 -0.04 1.64 1.50 1xvhB1 LEU 45 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1xvhB1 LEU 45 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1xvhB1 ALA 54 HA -0.00 -0.00 0.25 -0.75 4.34 3.83 1xvhB1 ALA 54 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 1xvhB1 LYS 55 H -0.00 0.18 0.14 -0.55 8.42 8.18 1xvhB1 LYS 55 HA -0.00 0.12 0.57 -0.75 4.32 4.26 1xvhB1 THR 56 H -0.00 0.12 -0.10 -0.55 8.28 7.75 1xvhB1 THR 56 HA -0.00 0.08 0.40 -0.75 4.39 4.12 1xvhB1 THR 56 HB -0.00 0.05 -0.04 -0.04 4.32 4.28 1xvhB1 THR 56 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1xvhB1 ALA 57 H -0.00 0.18 -0.31 -0.55 8.40 7.72 1xvhB1 ALA 57 HA -0.00 0.04 0.48 -0.75 4.34 4.11 1xvhB1 ALA 57 HB3 -0.00 0.08 0.08 -0.04 1.41 1.52 1xvhB1 VAL 58 H -0.00 0.46 -0.07 -0.55 8.24 8.08 1xvhB1 VAL 58 HA -0.00 0.07 0.52 -0.75 4.13 3.96 1xvhB1 VAL 58 HB -0.00 0.06 0.19 -0.04 2.12 2.32 1xvhB1 VAL 58 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1xvhB1 VAL 58 HG23 -0.00 0.08 -0.02 -0.04 0.95 0.97 1xvhB1 GLU 59 H -0.00 0.67 -0.05 -0.55 8.60 8.67 1xvhB1 GLU 59 HA 0.00 0.01 0.38 -0.75 4.29 3.93 1xvhB1 GLU 59 HB2 -0.00 0.08 0.21 -0.04 2.09 2.34 1xvhB1 GLU 59 HB3 -0.00 -0.02 -0.06 -0.04 1.99 1.87 1xvhB1 GLU 59 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1xvhB1 GLU 59 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1xvhB1 GLN 60 H -0.00 0.52 -0.17 -0.55 8.47 8.28 1xvhB1 GLN 60 HA 0.00 0.01 0.47 -0.75 4.36 4.09 1xvhB1 ALA 61 H -0.00 0.51 -0.20 -0.55 8.40 8.16 1xvhB1 ALA 61 HA -0.00 0.00 0.44 -0.75 4.34 4.02 1xvhB1 ALA 61 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1xvhB1 LEU 62 H 0.00 0.56 -0.15 -0.55 8.37 8.24 1xvhB1 LEU 62 HA 0.01 0.02 0.52 -0.75 4.35 4.14 1xvhB1 LEU 62 HB2 0.00 0.03 0.11 -0.04 1.64 1.73 1xvhB1 LEU 62 HB3 0.00 0.16 0.19 -0.04 1.64 1.95 1xvhB1 LEU 62 HG 0.01 -0.02 -0.21 -0.04 1.64 1.39 1xvhB1 LEU 62 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1xvhB1 LEU 62 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1xvhB1 ASN 63 H 0.01 0.61 -0.04 -0.55 8.53 8.56 1xvhB1 ASN 63 HA 0.01 -0.01 0.45 -0.75 4.76 4.46 1xvhB1 ASN 63 HB2 0.00 0.13 0.25 -0.04 2.88 3.23 1xvhB1 ASN 63 HB3 0.01 -0.03 -0.14 -0.04 2.79 2.59 1xvhB1 ASN 63 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 1xvhB1 ASN 63 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 1xvhB1 ASN 64 H 0.01 0.56 -0.25 -0.55 8.53 8.30 1xvhB1 ASN 64 HA 0.02 -0.01 0.46 -0.75 4.76 4.48 1xvhB1 ASN 64 HB2 0.00 0.14 0.20 -0.04 2.88 3.19 1xvhB1 ASN 64 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1xvhB1 ASN 64 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.87 1xvhB1 ASN 64 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.64 1xvhB1 VAL 65 H 0.01 0.53 -0.14 -0.55 8.24 8.10 1xvhB1 VAL 65 HA 0.03 0.00 0.47 -0.75 4.13 3.88 1xvhB1 VAL 65 HB 0.03 0.08 0.18 -0.04 2.12 2.37 1xvhB1 VAL 65 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 1xvhB1 VAL 65 HG23 -0.04 0.06 -0.08 -0.04 0.95 0.85 1xvhB1 ASN 66 H 0.04 0.71 -0.01 -0.55 8.53 8.73 1xvhB1 ASN 66 HA 0.09 -0.00 0.38 -0.75 4.76 4.46 1xvhB1 ASN 66 HB2 0.02 0.09 0.16 -0.04 2.88 3.11 1xvhB1 ASN 66 HB3 0.02 -0.05 0.01 -0.04 2.79 2.74 1xvhB1 ASN 66 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 1xvhB1 ASN 66 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1xvhB1 ASN 67 H 0.05 0.68 -0.09 -0.55 8.53 8.62 1xvhB1 ASN 67 HA 0.07 0.02 0.55 -0.75 4.76 4.64 1xvhB1 ASN 67 HB2 0.04 0.09 0.13 -0.04 2.88 3.10 1xvhB1 ASN 67 HB3 0.05 -0.06 -0.02 -0.04 2.79 2.72 1xvhB1 ASN 67 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.90 1xvhB1 ASN 67 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1xvhB1 ALA 68 H 0.10 0.55 -0.15 -0.55 8.40 8.36 1xvhB1 ALA 68 HA 0.11 -0.01 0.48 -0.75 4.34 4.17 1xvhB1 ALA 68 HB3 0.18 0.00 -0.02 -0.04 1.41 1.53 1xvhB1 LYS 69 H 0.19 0.59 -0.16 -0.55 8.42 8.48 1xvhB1 LYS 69 HA -0.04 -0.00 0.47 -0.75 4.32 4.00 1xvhB1 LYS 69 HB2 0.24 0.06 0.11 -0.04 1.87 2.24 1xvhB1 LYS 69 HB3 0.11 0.07 0.15 -0.04 1.79 2.08 1xvhB1 LYS 69 HG2 -0.04 -0.01 -0.08 -0.04 1.46 1.29 1xvhB1 LYS 69 HG3 -0.26 -0.05 0.05 -0.04 1.46 1.16 1xvhB1 LYS 69 HD2 0.08 0.02 -0.02 -0.04 1.69 1.73 1xvhB1 LYS 69 HD3 0.05 0.01 -0.02 -0.04 1.68 1.67 1xvhB1 LYS 69 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1xvhB1 LYS 69 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.81 1xvhB1 HIS 70 H 0.17 0.55 -0.06 -0.55 8.41 8.52 1xvhB1 HIS 70 HA 0.00 0.00 0.40 -0.75 4.63 4.29 1xvhB1 HIS 70 HB2 0.02 0.06 0.16 -0.04 3.26 3.46 1xvhB1 HIS 70 HB3 0.02 0.05 0.12 -0.04 3.20 3.35 1xvhB1 HIS 70 HD2 0.01 0.00 -0.10 -0.04 6.97 6.84 1xvhB1 HIS 70 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1xvhB1 ALA 71 H 0.10 0.33 -0.46 -0.55 8.40 7.82 1xvhB1 ALA 71 HA 0.01 0.03 0.51 -0.75 4.34 4.14 1xvhB1 ALA 71 HB3 0.06 -0.02 0.11 -0.04 1.41 1.52 1xvhB1 LEU 72 H -0.01 0.39 -0.31 -0.55 8.37 7.90 1xvhB1 LEU 72 HA -0.03 -0.13 0.37 -0.75 4.35 3.80 1xvhB1 LEU 72 HB2 -0.05 0.12 0.10 -0.04 1.64 1.77 1xvhB1 LEU 72 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 1xvhB1 LEU 72 HG 0.00 0.29 0.17 -0.04 1.64 2.06 1xvhB1 LEU 72 HD13 -0.17 -0.02 0.02 -0.04 0.93 0.71 1xvhB1 LEU 72 HD23 0.05 -0.04 -0.06 -0.04 0.89 0.80 1xvhB1 ASN 73 H -0.06 -0.00 0.30 -0.55 8.53 8.21 1xvhB1 ASN 73 HA -0.06 0.22 1.00 -0.75 4.76 5.17 1xvhB1 ASN 73 HB2 -0.04 -0.11 0.23 -0.04 2.88 2.92 1xvhB1 ASN 73 HB3 -0.04 0.29 -0.04 -0.04 2.79 2.96 1xvhB1 ASN 73 HD21 -0.03 -0.06 0.09 -0.04 7.03 6.98 1xvhB1 ASN 73 HD22 -0.03 0.05 0.07 -0.04 7.74 7.79 1xvhB1 GLY 74 H -0.06 0.65 0.18 -0.55 8.43 8.66 1xvhB1 GLY 74 HA2 -0.05 0.17 0.00 -0.51 4.01 3.62 1xvhB1 GLY 74 HA3 -0.04 0.16 0.25 -0.51 4.01 3.87 1xvhB1 THR 75 H -0.04 0.14 -0.15 -0.55 8.28 7.69 1xvhB1 THR 75 HA -0.02 0.10 0.36 -0.75 4.39 4.07 1xvhB1 THR 75 HB -0.03 0.01 0.05 -0.04 4.32 4.31 1xvhB1 THR 75 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 1xvhB1 GLN 76 H -0.03 0.13 -0.13 -0.55 8.47 7.89 1xvhB1 GLN 76 HA -0.02 0.04 0.53 -0.75 4.36 4.16 1xvhB1 GLN 76 HB2 -0.03 0.02 0.12 -0.04 2.15 2.23 1xvhB1 GLN 76 HB3 -0.03 0.03 0.17 -0.04 2.02 2.14 1xvhB1 GLN 76 HG2 -0.02 0.03 -0.14 -0.04 2.40 2.23 1xvhB1 GLN 76 HG3 -0.02 -0.04 -0.03 -0.04 2.39 2.27 1xvhB1 GLN 76 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 1xvhB1 GLN 76 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.64 1xvhB1 ASN 77 H -0.03 0.55 -0.14 -0.55 8.53 8.37 1xvhB1 ASN 77 HA -0.02 -0.01 0.36 -0.75 4.76 4.33 1xvhB1 ASN 77 HB2 -0.03 0.12 0.16 -0.04 2.88 3.08 1xvhB1 ASN 77 HB3 -0.03 -0.06 0.04 -0.04 2.79 2.69 1xvhB1 ASN 77 HD21 -0.04 -0.21 0.04 -0.04 7.03 6.77 1xvhB1 ASN 77 HD22 -0.05 0.59 0.12 -0.04 7.74 8.35 1xvhB1 LEU 78 H -0.02 0.65 -0.12 -0.55 8.37 8.33 1xvhB1 LEU 78 HA -0.01 -0.07 0.61 -0.75 4.35 4.12 1xvhB1 LEU 78 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 1xvhB1 LEU 78 HB3 -0.01 0.17 0.17 -0.04 1.64 1.93 1xvhB1 LEU 78 HG -0.01 0.05 -0.27 -0.04 1.64 1.37 1xvhB1 LEU 78 HD13 -0.01 -0.04 -0.34 -0.04 0.93 0.50 1xvhB1 LEU 78 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.75 1xvhB1 ASN 79 H -0.01 0.56 0.02 -0.55 8.53 8.56 1xvhB1 ASN 79 HA -0.01 0.06 0.49 -0.75 4.76 4.55 1xvhB1 ASN 79 HB2 -0.01 0.05 0.18 -0.04 2.88 3.06 1xvhB1 ASN 79 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 1xvhB1 ASN 79 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1xvhB1 ASN 79 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 1xvhB1 ASN 80 H -0.01 0.65 -0.12 -0.55 8.53 8.51 1xvhB1 ASN 80 HA -0.01 0.01 0.51 -0.75 4.76 4.52 1xvhB1 ASN 80 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 1xvhB1 ASN 80 HB3 -0.01 -0.05 0.00 -0.04 2.79 2.69 1xvhB1 ASN 80 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1xvhB1 ASN 80 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.61 1xvhB1 ALA 81 H -0.01 0.59 -0.10 -0.55 8.40 8.33 1xvhB1 ALA 81 HA -0.00 -0.01 0.51 -0.75 4.34 4.08 1xvhB1 ALA 81 HB3 -0.01 0.01 0.15 -0.04 1.41 1.53 1xvhB1 LYS 82 H -0.01 0.69 -0.09 -0.55 8.42 8.46 1xvhB1 LYS 82 HA -0.00 0.01 0.52 -0.75 4.32 4.09 1xvhB1 LYS 82 HB2 -0.00 0.12 0.18 -0.04 1.87 2.12 1xvhB1 LYS 82 HB3 -0.00 -0.06 -0.04 -0.04 1.79 1.64 1xvhB1 LYS 82 HG2 -0.00 0.20 0.09 -0.04 1.46 1.71 1xvhB1 LYS 82 HG3 -0.00 0.09 0.05 -0.04 1.46 1.56 1xvhB1 LYS 82 HD2 -0.00 -0.11 -0.05 -0.04 1.69 1.49 1xvhB1 LYS 82 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1xvhB1 LYS 82 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.95 1xvhB1 LYS 82 HE3 -0.00 -0.10 -0.09 -0.04 2.99 2.75 1xvhB1 GLN 83 H -0.00 0.51 -0.13 -0.55 8.47 8.29 1xvhB1 GLN 83 HA -0.00 0.01 0.41 -0.75 4.36 4.02 1xvhB1 GLN 83 HB2 -0.00 0.05 0.11 -0.04 2.15 2.26 1xvhB1 GLN 83 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1xvhB1 GLN 83 HG2 -0.00 -0.00 0.00 -0.04 2.40 2.36 1xvhB1 GLN 83 HG3 -0.00 -0.02 -0.07 -0.04 2.39 2.26 1xvhB1 GLN 83 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.92 1xvhB1 GLN 83 HE22 -0.00 -0.03 0.06 -0.04 7.69 7.67 1xvhB1 ALA 84 H -0.00 0.55 -0.15 -0.55 8.40 8.25 1xvhB1 ALA 84 HA -0.00 0.02 0.57 -0.75 4.34 4.17 1xvhB1 ALA 84 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1xvhB1 ALA 85 H 0.00 0.60 -0.11 -0.55 8.40 8.34 1xvhB1 ALA 85 HA 0.00 -0.02 0.58 -0.75 4.34 4.16 1xvhB1 ALA 85 HB3 0.00 0.07 0.14 -0.04 1.41 1.58 1xvhB1 ILE 86 H -0.00 0.56 -0.08 -0.55 8.25 8.18 1xvhB1 ILE 86 HA -0.00 -0.00 0.42 -0.75 4.18 3.85 1xvhB1 ILE 86 HB -0.00 0.06 0.18 -0.04 1.89 2.09 1xvhB1 ILE 86 HG12 -0.00 -0.06 0.07 -0.04 1.49 1.45 1xvhB1 ILE 86 HG13 -0.00 0.11 0.08 -0.04 1.21 1.36 1xvhB1 ILE 86 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1xvhB1 ILE 86 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1xvhB1 THR 87 H -0.00 0.64 -0.14 -0.55 8.28 8.23 1xvhB1 THR 87 HA -0.00 -0.00 0.42 -0.75 4.39 4.05 1xvhB1 THR 87 HB -0.00 0.09 0.16 -0.04 4.32 4.53 1xvhB1 THR 87 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 1xvhB1 ALA 88 H -0.00 0.51 -0.19 -0.55 8.40 8.17 1xvhB1 ALA 88 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1xvhB1 ALA 88 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1xvhB1 ILE 89 H -0.00 0.48 -0.23 -0.55 8.25 7.94 1xvhB1 ILE 89 HA -0.01 -0.01 0.33 -0.75 4.18 3.75 1xvhB1 ILE 89 HB -0.00 0.09 0.18 -0.04 1.89 2.12 1xvhB1 ILE 89 HG12 -0.00 -0.08 -0.02 -0.04 1.49 1.34 1xvhB1 ILE 89 HG13 -0.00 0.07 -0.01 -0.04 1.21 1.23 1xvhB1 ILE 89 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1xvhB1 ILE 89 HD13 -0.00 -0.04 -0.34 -0.04 0.88 0.47 1xvhB1 ASN 90 H -0.00 0.63 -0.08 -0.55 8.53 8.53 1xvhB1 ASN 90 HA -0.00 0.01 0.42 -0.75 4.76 4.43 1xvhB1 ASN 90 HB2 -0.00 0.10 0.19 -0.04 2.88 3.12 1xvhB1 ASN 90 HB3 -0.00 -0.06 -0.01 -0.04 2.79 2.67 1xvhB1 ASN 90 HD21 -0.00 -0.08 -0.04 -0.04 7.03 6.87 1xvhB1 ASN 90 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.60 1xvhB1 GLY 91 H -0.00 0.54 -0.20 -0.55 8.43 8.22 1xvhB1 GLY 91 HA2 -0.00 0.04 0.58 -0.51 4.01 4.11 1xvhB1 GLY 91 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.79 1xvhB1 ALA 92 H -0.01 0.49 -0.63 -0.55 8.40 7.71 1xvhB1 ALA 92 HA -0.01 0.02 0.73 -0.75 4.34 4.33 1xvhB1 ALA 92 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1xvhB1 SER 93 H -0.01 0.23 0.14 -0.55 8.46 8.28 1xvhB1 SER 93 HA -0.01 0.13 0.22 -0.75 4.49 4.08 1xvhB1 SER 93 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.95 1xvhB1 SER 93 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1xvhB1 ASP 94 H -0.01 0.06 -0.18 -0.55 8.40 7.73 1xvhB1 ASP 94 HA -0.01 0.11 0.57 -0.75 4.63 4.55 1xvhB1 ASP 94 HB2 -0.01 0.13 0.16 -0.04 2.71 2.94 1xvhB1 ASP 94 HB3 -0.01 -0.02 0.14 -0.04 2.70 2.77 1xvhB1 LEU 95 H -0.01 0.28 -0.27 -0.55 8.37 7.82 1xvhB1 LEU 95 HA -0.01 0.02 0.56 -0.75 4.35 4.17 1xvhB1 LEU 95 HB2 -0.01 0.19 0.09 -0.04 1.64 1.87 1xvhB1 LEU 95 HB3 -0.01 -0.16 0.04 -0.04 1.64 1.47 1xvhB1 LEU 95 HG -0.01 -0.04 0.00 -0.04 1.64 1.55 1xvhB1 LEU 95 HD13 -0.01 0.04 0.02 -0.04 0.93 0.94 1xvhB1 LEU 95 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 1xvhB1 ASN 96 H -0.00 0.04 0.20 -0.55 8.53 8.21 1xvhB1 ASN 96 HA -0.00 0.29 0.78 -0.75 4.76 5.07 1xvhB1 ASN 96 HB2 -0.00 -0.08 0.21 -0.04 2.88 2.97 1xvhB1 ASN 96 HB3 -0.00 0.16 0.13 -0.04 2.79 3.03 1xvhB1 ASN 96 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 1xvhB1 ASN 96 HD22 -0.00 0.12 0.08 -0.04 7.74 7.89 1xvhB1 GLN 97 H -0.00 0.19 0.17 -0.55 8.47 8.28 1xvhB1 GLN 97 HA -0.00 0.15 0.30 -0.75 4.36 4.06 1xvhB1 GLN 97 HB2 -0.00 0.07 0.15 -0.04 2.15 2.33 1xvhB1 GLN 97 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 1xvhB1 GLN 97 HG2 -0.00 0.03 -0.00 -0.04 2.40 2.38 1xvhB1 GLN 97 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.20 1xvhB1 GLN 97 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 1xvhB1 GLN 97 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.63 1xvhB1 LYS 98 H -0.00 0.07 -0.13 -0.55 8.42 7.80 1xvhB1 LYS 98 HA -0.00 0.10 0.44 -0.75 4.32 4.10 1xvhB1 LYS 98 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 1xvhB1 LYS 98 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.79 1xvhB1 LYS 98 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.31 1xvhB1 LYS 98 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 1xvhB1 LYS 98 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1xvhB1 LYS 98 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1xvhB1 LYS 98 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1xvhB1 LYS 98 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1xvhB1 GLN 99 H -0.00 0.06 -0.19 -0.55 8.47 7.78 1xvhB1 GLN 99 HA -0.00 0.05 0.40 -0.75 4.36 4.06 1xvhB1 GLN 99 HB2 -0.00 0.05 0.14 -0.04 2.15 2.29 1xvhB1 GLN 99 HB3 -0.00 0.07 -0.00 -0.04 2.02 2.04 1xvhB1 GLN 99 HG2 -0.00 0.05 0.03 -0.04 2.40 2.43 1xvhB1 GLN 99 HG3 -0.00 -0.10 0.05 -0.04 2.39 2.29 1xvhB1 GLN 99 HE21 -0.01 0.10 0.02 -0.04 6.97 7.04 1xvhB1 GLN 99 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1xvhB1 LYS 100 H -0.00 0.64 -0.06 -0.55 8.42 8.44 1xvhB1 LYS 100 HA -0.00 0.03 0.46 -0.75 4.32 4.06 1xvhB1 LYS 100 HB2 -0.00 0.02 0.07 -0.04 1.87 1.91 1xvhB1 LYS 100 HB3 -0.00 -0.03 -0.07 -0.04 1.79 1.64 1xvhB1 LYS 100 HG2 -0.00 0.07 0.00 -0.04 1.46 1.49 1xvhB1 LYS 100 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1xvhB1 LYS 100 HD2 -0.00 -0.13 -0.13 -0.04 1.69 1.39 1xvhB1 LYS 100 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.52 1xvhB1 LYS 100 HE2 -0.01 0.07 -0.00 -0.04 2.99 3.02 1xvhB1 LYS 100 HE3 -0.00 -0.09 -0.04 -0.04 2.99 2.82 1xvhB1 ASP 101 H -0.00 0.61 -0.16 -0.55 8.40 8.30 1xvhB1 ASP 101 HA -0.00 0.00 0.40 -0.75 4.63 4.28 1xvhB1 ASP 101 HB2 -0.00 0.12 0.17 -0.04 2.71 2.96 1xvhB1 ASP 101 HB3 -0.00 -0.06 -0.04 -0.04 2.70 2.56 1xvhB1 ALA 102 H -0.00 0.49 -0.14 -0.55 8.40 8.20 1xvhB1 ALA 102 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1xvhB1 ALA 102 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1xvhB1 LEU 103 H -0.00 0.58 -0.08 -0.55 8.37 8.32 1xvhB1 LEU 103 HA 0.00 -0.00 0.49 -0.75 4.35 4.08 1xvhB1 LEU 103 HB2 -0.00 0.14 0.15 -0.04 1.64 1.89 1xvhB1 LEU 103 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1xvhB1 LEU 103 HG -0.00 -0.03 0.02 -0.04 1.64 1.59 1xvhB1 LEU 103 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 1xvhB1 LEU 103 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1xvhB1 LYS 104 H -0.00 0.65 -0.07 -0.55 8.42 8.44 1xvhB1 LYS 104 HA -0.00 0.00 0.51 -0.75 4.32 4.08 1xvhB1 LYS 104 HB2 -0.00 0.08 0.14 -0.04 1.87 2.05 1xvhB1 LYS 104 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 1xvhB1 LYS 104 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1xvhB1 LYS 104 HG3 -0.00 0.23 0.04 -0.04 1.46 1.69 1xvhB1 LYS 104 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.53 1xvhB1 LYS 104 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 1xvhB1 LYS 104 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1xvhB1 LYS 104 HE3 -0.00 0.03 -0.11 -0.04 2.99 2.86 1xvhB1 ALA 105 H 0.00 0.58 -0.14 -0.55 8.40 8.30 1xvhB1 ALA 105 HA 0.00 -0.00 0.51 -0.75 4.34 4.10 1xvhB1 ALA 105 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 1xvhB1 GLN 106 H 0.00 0.51 -0.09 -0.55 8.47 8.34 1xvhB1 GLN 106 HA 0.00 0.01 0.49 -0.75 4.36 4.11 1xvhB1 GLN 106 HB2 0.00 0.15 0.15 -0.04 2.15 2.41 1xvhB1 GLN 106 HB3 0.01 -0.07 -0.04 -0.04 2.02 1.87 1xvhB1 GLN 106 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 1xvhB1 GLN 106 HG3 0.00 0.21 0.10 -0.04 2.39 2.66 1xvhB1 GLN 106 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 1xvhB1 GLN 106 HE22 0.00 0.03 -0.10 -0.04 7.69 7.58 1xvhB1 ALA 107 H 0.00 0.55 -0.15 -0.55 8.40 8.26 1xvhB1 ALA 107 HA 0.00 -0.04 0.54 -0.75 4.34 4.09 1xvhB1 ALA 107 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1xvhB1 ASN 108 H 0.00 0.67 -0.02 -0.55 8.53 8.64 1xvhB1 ASN 108 HA -0.00 0.01 0.40 -0.75 4.76 4.41 1xvhB1 ASN 108 HB2 -0.00 0.10 0.14 -0.04 2.88 3.09 1xvhB1 ASN 108 HB3 -0.00 -0.05 0.01 -0.04 2.79 2.71 1xvhB1 ASN 108 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.91 1xvhB1 ASN 108 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1xvhB1 GLY 109 H 0.00 0.37 -0.41 -0.55 8.43 7.84 1xvhB1 GLY 109 HA2 -0.00 0.06 0.57 -0.51 4.01 4.13 1xvhB1 GLY 109 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 1xvhB1 ALA 110 H -0.00 0.39 -0.34 -0.55 8.40 7.90 1xvhB1 ALA 110 HA 0.00 -0.11 0.28 -0.75 4.34 3.76 1xvhB1 ALA 110 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1xvhB1 GLN 111 H -0.00 0.02 0.24 -0.55 8.47 8.19 1xvhB1 GLN 111 HA -0.00 0.26 0.77 -0.75 4.36 4.63 1xvhB1 GLN 111 HB2 0.00 -0.08 0.07 -0.04 2.15 2.11 1xvhB1 GLN 111 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 1xvhB1 GLN 111 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 1xvhB1 GLN 111 HG3 -0.00 0.22 -0.01 -0.04 2.39 2.55 1xvhB1 GLN 111 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1xvhB1 GLN 111 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1xvhB1 ARG 112 H -0.00 0.06 0.09 -0.55 8.46 8.05 1xvhB1 ARG 112 HA -0.01 0.24 0.71 -0.75 4.34 4.52 1xvhB1 ARG 112 HB2 -0.00 -0.09 0.08 -0.04 1.90 1.85 1xvhB1 ARG 112 HB3 -0.01 -0.05 0.13 -0.04 1.80 1.84 1xvhB1 ARG 112 HG2 0.00 -0.02 -0.27 -0.04 1.67 1.35 1xvhB1 ARG 112 HG3 0.00 0.04 -0.01 -0.04 1.67 1.66 1xvhB1 ARG 112 HD2 0.00 0.19 0.18 -0.04 3.22 3.55 1xvhB1 ARG 112 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 1xvhB1 VAL 113 H -0.01 0.25 0.12 -0.55 8.24 8.05 1xvhB1 VAL 113 HA -0.01 0.13 0.46 -0.75 4.13 3.96 1xvhB1 VAL 113 HB -0.02 -0.01 0.14 -0.04 2.12 2.19 1xvhB1 VAL 113 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 1xvhB1 VAL 113 HG23 -0.02 0.06 -0.10 -0.04 0.95 0.85 1xvhB1 SER 114 H -0.01 0.10 -0.23 -0.55 8.46 7.78 1xvhB1 SER 114 HA -0.01 0.09 0.23 -0.75 4.49 4.05 1xvhB1 SER 114 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 1xvhB1 SER 114 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 1xvhB1 ASN 115 H -0.00 0.17 -0.36 -0.55 8.53 7.79 1xvhB1 ASN 115 HA 0.00 0.08 0.33 -0.75 4.76 4.42 1xvhB1 ASN 115 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 1xvhB1 ASN 115 HB3 0.00 0.09 0.07 -0.04 2.79 2.91 1xvhB1 ASN 115 HD21 -0.00 0.05 -0.00 -0.04 7.03 7.03 1xvhB1 ASN 115 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 1xvhB1 ALA 116 H -0.00 0.31 -0.07 -0.55 8.40 8.09 1xvhB1 ALA 116 HA 0.01 0.09 0.66 -0.75 4.34 4.34 1xvhB1 ALA 116 HB3 -0.00 0.06 -0.04 -0.04 1.41 1.39 1xvhB1 GLN 117 H 0.00 0.59 -0.03 -0.55 8.47 8.48 1xvhB1 GLN 117 HA 0.02 0.05 0.64 -0.75 4.36 4.31 1xvhB1 GLN 117 HB2 -0.00 0.03 0.09 -0.04 2.15 2.23 1xvhB1 GLN 117 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 1xvhB1 GLN 117 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1xvhB1 GLN 117 HG3 -0.00 0.15 0.04 -0.04 2.39 2.54 1xvhB1 GLN 117 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1xvhB1 GLN 117 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 1xvhB1 ASP 118 H 0.01 0.49 -0.20 -0.55 8.40 8.15 1xvhB1 ASP 118 HA 0.03 0.01 0.48 -0.75 4.63 4.40 1xvhB1 ASP 118 HB2 0.01 0.13 0.22 -0.04 2.71 3.03 1xvhB1 ASP 118 HB3 0.02 -0.04 0.04 -0.04 2.70 2.67 1xvhB1 VAL 119 H 0.02 0.51 -0.08 -0.55 8.24 8.14 1xvhB1 VAL 119 HA 0.03 -0.00 0.43 -0.75 4.13 3.83 1xvhB1 VAL 119 HB 0.01 0.13 0.17 -0.04 2.12 2.39 1xvhB1 VAL 119 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 1xvhB1 VAL 119 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 1xvhB1 GLN 120 H 0.03 0.50 -0.13 -0.55 8.47 8.32 1xvhB1 GLN 120 HA 0.01 0.05 0.55 -0.75 4.36 4.22 1xvhB1 GLN 120 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 1xvhB1 GLN 120 HB3 0.04 0.09 0.15 -0.04 2.02 2.26 1xvhB1 GLN 120 HG2 0.02 -0.03 -0.19 -0.04 2.40 2.16 1xvhB1 GLN 120 HG3 0.01 0.01 0.08 -0.04 2.39 2.44 1xvhB1 GLN 120 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1xvhB1 GLN 120 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1xvhB1 HIS 121 H 0.12 0.57 -0.12 -0.55 8.41 8.44 1xvhB1 HIS 121 HA -0.00 -0.00 0.46 -0.75 4.63 4.33 1xvhB1 HIS 121 HB2 -0.00 0.02 0.13 -0.04 3.26 3.37 1xvhB1 HIS 121 HB3 -0.00 0.11 0.20 -0.04 3.20 3.46 1xvhB1 HIS 121 HD2 -0.00 0.02 -0.17 -0.04 6.97 6.77 1xvhB1 HIS 121 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1xvhB1 ASN 122 H 0.09 0.68 -0.07 -0.55 8.53 8.69 1xvhB1 ASN 122 HA -0.01 -0.01 0.43 -0.75 4.76 4.42 1xvhB1 ASN 122 HB2 0.03 0.08 0.15 -0.04 2.88 3.11 1xvhB1 ASN 122 HB3 0.02 -0.05 0.03 -0.04 2.79 2.74 1xvhB1 ASN 122 HD21 0.04 -0.06 -0.05 -0.04 7.03 6.91 1xvhB1 ASN 122 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.61 1xvhB1 ALA 123 H -0.01 0.66 -0.11 -0.55 8.40 8.40 1xvhB1 ALA 123 HA -0.02 -0.02 0.46 -0.75 4.34 4.01 1xvhB1 ALA 123 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1xvhB1 THR 124 H -0.07 0.51 -0.18 -0.55 8.28 7.99 1xvhB1 THR 124 HA -0.05 0.04 0.47 -0.75 4.39 4.10 1xvhB1 THR 124 HB -0.14 0.08 0.17 -0.04 4.32 4.38 1xvhB1 THR 124 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.03 1xvhB1 GLU 125 H -0.22 0.75 0.04 -0.55 8.60 8.62 1xvhB1 GLU 125 HA -0.11 0.00 0.53 -0.75 4.29 3.96 1xvhB1 GLU 125 HB2 -0.36 0.04 0.11 -0.04 2.09 1.85 1xvhB1 GLU 125 HB3 -0.12 0.08 0.13 -0.04 1.99 2.04 1xvhB1 GLU 125 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.20 1xvhB1 GLU 125 HG3 -0.04 0.01 -0.13 -0.04 2.34 2.13 1xvhB1 LEU 126 H -0.06 0.60 -0.16 -0.55 8.37 8.20 1xvhB1 LEU 126 HA -0.02 0.01 0.43 -0.75 4.35 4.02 1xvhB1 LEU 126 HB2 -0.02 0.03 0.12 -0.04 1.64 1.73 1xvhB1 LEU 126 HB3 -0.02 0.08 0.13 -0.04 1.64 1.79 1xvhB1 LEU 126 HG -0.01 0.01 -0.14 -0.04 1.64 1.46 1xvhB1 LEU 126 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 1xvhB1 LEU 126 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.79 1xvhB1 ASN 127 H -0.04 0.53 -0.21 -0.55 8.53 8.27 1xvhB1 ASN 127 HA -0.02 -0.06 0.28 -0.75 4.76 4.21 1xvhB1 ASN 127 HB2 -0.02 0.14 0.16 -0.04 2.88 3.11 1xvhB1 ASN 127 HB3 -0.03 0.12 0.12 -0.04 2.79 2.95 1xvhB1 ASN 127 HD21 -0.01 -0.10 0.06 -0.04 7.03 6.93 1xvhB1 ASN 127 HD22 -0.02 0.09 -0.05 -0.04 7.74 7.72 1xvhB1 THR 128 H -0.04 0.36 -0.47 -0.55 8.28 7.58 1xvhB1 THR 128 HA -0.02 0.11 0.56 -0.75 4.39 4.28 1xvhB1 THR 128 HB -0.02 -0.08 0.06 -0.04 4.32 4.24 1xvhB1 THR 128 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12