============================================================================= 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 21 1.000 7.942 -0.765 -8.656 -99.200 -91.000 TRP 44 1.040 0.511 -9.944 -6.679 -99.200 -91.000 TRP6 44 1.020 -0.082 -7.752 -6.082 -99.200 -91.000 HIS 48 0.900 -2.462 -8.235 -8.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whcA10 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 1whcA10 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 1whcA10 SER 2 H 0.00 0.05 0.00 -0.55 8.46 7.97 1whcA10 SER 2 HA 0.00 0.10 0.50 -0.75 4.49 4.34 1whcA10 SER 2 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1whcA10 SER 2 HB3 0.00 0.20 -0.02 -0.04 3.93 4.07 1whcA10 SER 3 H 0.00 0.28 0.22 -0.55 8.46 8.41 1whcA10 SER 3 HA 0.00 0.16 0.62 -0.75 4.49 4.52 1whcA10 SER 3 HB2 0.00 0.03 0.15 -0.04 3.95 4.08 1whcA10 SER 3 HB3 0.00 0.05 -0.24 -0.04 3.93 3.70 1whcA10 GLY 4 H 0.00 0.35 0.20 -0.55 8.43 8.44 1whcA10 GLY 4 HA2 0.00 0.07 0.31 -0.51 4.01 3.87 1whcA10 GLY 4 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 1whcA10 SER 5 H 0.00 0.15 0.09 -0.55 8.46 8.16 1whcA10 SER 5 HA 0.00 0.13 0.50 -0.75 4.49 4.36 1whcA10 SER 5 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1whcA10 SER 5 HB3 0.00 0.00 0.13 -0.04 3.93 4.02 1whcA10 SER 6 H 0.00 0.51 0.30 -0.55 8.46 8.72 1whcA10 SER 6 HA 0.00 0.13 0.96 -0.75 4.49 4.82 1whcA10 SER 6 HB2 0.00 0.05 -0.10 -0.04 3.95 3.86 1whcA10 SER 6 HB3 0.00 -0.02 -0.16 -0.04 3.93 3.71 1whcA10 GLY 7 H 0.00 0.10 0.10 -0.55 8.43 8.08 1whcA10 GLY 7 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 1whcA10 GLY 7 HA3 0.00 -0.03 0.33 -0.51 4.01 3.80 1whcA10 ALA 8 H 0.00 -0.01 -0.08 -0.55 8.40 7.77 1whcA10 ALA 8 HA 0.01 -0.02 0.29 -0.75 4.34 3.86 1whcA10 ALA 8 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1whcA10 GLU 9 H 0.01 0.05 0.13 -0.55 8.60 8.25 1whcA10 GLU 9 HA 0.01 -0.06 0.32 -0.75 4.29 3.80 1whcA10 GLU 9 HB2 0.01 -0.08 -0.20 -0.04 2.09 1.78 1whcA10 GLU 9 HB3 0.00 0.27 0.13 -0.04 1.99 2.35 1whcA10 GLU 9 HG2 0.00 0.04 0.08 -0.04 2.34 2.42 1whcA10 GLU 9 HG3 0.01 -0.07 0.04 -0.04 2.34 2.27 1whcA10 LEU 10 H 0.01 -0.08 -0.13 -0.55 8.37 7.63 1whcA10 LEU 10 HA 0.00 0.25 0.39 -0.75 4.35 4.23 1whcA10 LEU 10 HB2 0.01 -0.24 0.13 -0.04 1.64 1.49 1whcA10 LEU 10 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1whcA10 LEU 10 HG 0.00 0.23 0.06 -0.04 1.64 1.89 1whcA10 LEU 10 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.77 1whcA10 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1whcA10 THR 11 H 0.00 -0.05 0.01 -0.55 8.28 7.69 1whcA10 THR 11 HA -0.00 0.33 0.49 -0.75 4.39 4.45 1whcA10 THR 11 HB -0.01 -0.09 0.20 -0.04 4.32 4.38 1whcA10 THR 11 HG23 -0.00 0.06 -0.22 -0.04 1.22 1.02 1whcA10 ALA 12 H -0.01 0.24 0.13 -0.55 8.40 8.22 1whcA10 ALA 12 HA -0.01 0.14 0.54 -0.75 4.34 4.26 1whcA10 ALA 12 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 1whcA10 LEU 13 H -0.01 0.07 -0.04 -0.55 8.37 7.85 1whcA10 LEU 13 HA -0.02 0.16 0.45 -0.75 4.35 4.19 1whcA10 LEU 13 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 1whcA10 LEU 13 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.62 1whcA10 LEU 13 HG -0.02 0.06 -0.03 -0.04 1.64 1.60 1whcA10 LEU 13 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1whcA10 LEU 13 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.70 1whcA10 GLU 14 H 0.00 0.07 -0.12 -0.55 8.60 8.01 1whcA10 GLU 14 HA 0.02 0.12 0.27 -0.75 4.29 3.95 1whcA10 GLU 14 HB2 0.01 -0.28 0.09 -0.04 2.09 1.87 1whcA10 GLU 14 HB3 0.01 0.10 -0.03 -0.04 1.99 2.04 1whcA10 GLU 14 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 1whcA10 GLU 14 HG3 0.00 0.08 -0.01 -0.04 2.34 2.38 1whcA10 SER 15 H 0.01 0.25 -0.38 -0.55 8.46 7.80 1whcA10 SER 15 HA 0.03 -0.00 0.32 -0.75 4.49 4.09 1whcA10 SER 15 HB2 0.01 0.27 0.17 -0.04 3.95 4.36 1whcA10 SER 15 HB3 0.03 0.02 0.03 -0.04 3.93 3.96 1whcA10 LEU 16 H 0.03 0.33 -0.21 -0.55 8.37 7.97 1whcA10 LEU 16 HA 0.16 0.01 0.41 -0.75 4.35 4.18 1whcA10 LEU 16 HB2 0.01 0.15 0.22 -0.04 1.64 1.97 1whcA10 LEU 16 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 1whcA10 LEU 16 HG -0.07 0.03 0.12 -0.04 1.64 1.68 1whcA10 LEU 16 HD13 -0.33 -0.01 0.03 -0.04 0.93 0.58 1whcA10 LEU 16 HD23 0.00 -0.03 0.06 -0.04 0.89 0.88 1whcA10 ILE 17 H 0.07 0.53 -0.07 -0.55 8.25 8.23 1whcA10 ILE 17 HA 0.12 0.26 0.43 -0.75 4.18 4.24 1whcA10 ILE 17 HB 0.04 0.02 0.12 -0.04 1.89 2.03 1whcA10 ILE 17 HG12 0.05 -0.02 -0.07 -0.04 1.49 1.41 1whcA10 ILE 17 HG13 0.05 0.03 -0.07 -0.04 1.21 1.18 1whcA10 ILE 17 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.87 1whcA10 ILE 17 HD13 0.02 -0.06 -0.15 -0.04 0.88 0.65 1whcA10 GLU 18 H 0.06 0.59 -0.37 -0.55 8.60 8.34 1whcA10 GLU 18 HA 0.02 0.01 0.46 -0.75 4.29 4.03 1whcA10 GLU 18 HB2 0.04 0.01 0.15 -0.04 2.09 2.24 1whcA10 GLU 18 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 1whcA10 GLU 18 HG2 0.02 0.02 0.01 -0.04 2.34 2.34 1whcA10 GLU 18 HG3 0.02 -0.16 -0.04 -0.04 2.34 2.12 1whcA10 MET 19 H 0.12 0.44 0.06 -0.55 8.47 8.54 1whcA10 MET 19 HA 0.02 -0.01 0.39 -0.75 4.52 4.16 1whcA10 MET 19 HB2 0.39 0.15 0.24 -0.04 2.15 2.89 1whcA10 MET 19 HB3 0.12 -0.03 -0.02 -0.04 2.03 2.06 1whcA10 MET 19 HG2 0.12 -0.00 0.05 -0.04 2.63 2.75 1whcA10 MET 19 HG3 0.10 -0.02 0.03 -0.04 2.56 2.64 1whcA10 MET 19 HE3 0.07 -0.02 -0.07 -0.04 2.10 2.03 1whcA10 GLY 20 H 0.01 0.16 -0.57 -0.55 8.43 7.48 1whcA10 GLY 20 HA2 -0.08 0.05 0.22 -0.51 4.01 3.70 1whcA10 GLY 20 HA3 -0.20 0.14 0.86 -0.51 4.01 4.30 1whcA10 PHE 21 H 0.12 0.18 0.10 -0.55 8.34 8.18 1whcA10 PHE 21 HA 0.02 0.26 0.86 -0.75 4.62 5.00 1whcA10 PHE 21 HB2 0.02 -0.03 -0.26 -0.04 3.15 2.83 1whcA10 PHE 21 HB3 0.03 -0.04 -0.10 -0.04 3.06 2.91 1whcA10 PHE 21 HD2 0.03 0.09 -0.01 -0.04 7.28 7.35 1whcA10 PHE 21 HE2 0.03 0.00 -0.07 -0.04 7.38 7.31 1whcA10 PHE 21 HZ 0.03 0.00 -0.06 -0.04 7.32 7.25 1whcA10 PRO 22 HA 0.06 0.13 0.54 -0.51 4.44 4.66 1whcA10 PRO 22 HB2 0.06 -0.12 -0.01 -0.04 2.28 2.17 1whcA10 PRO 22 HB3 0.05 0.14 0.07 -0.04 2.02 2.25 1whcA10 PRO 22 HG2 0.11 -0.06 0.09 -0.04 2.03 2.13 1whcA10 PRO 22 HG3 0.09 0.19 0.09 -0.04 2.03 2.36 1whcA10 PRO 22 HD2 0.30 0.03 0.17 -0.04 3.68 4.13 1whcA10 PRO 22 HD3 0.17 0.31 0.23 -0.04 3.65 4.31 1whcA10 ARG 23 H 0.04 0.22 0.15 -0.55 8.46 8.31 1whcA10 ARG 23 HA 0.02 0.04 0.28 -0.75 4.34 3.93 1whcA10 ARG 23 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 1whcA10 ARG 23 HB3 0.01 -0.02 0.09 -0.04 1.80 1.84 1whcA10 ARG 23 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.54 1whcA10 ARG 23 HG3 0.00 -0.07 0.01 -0.04 1.67 1.57 1whcA10 ARG 23 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1whcA10 ARG 23 HD3 0.00 0.04 0.00 -0.04 3.22 3.23 1whcA10 GLY 24 H 0.02 0.11 -0.15 -0.55 8.43 7.87 1whcA10 GLY 24 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 1whcA10 GLY 24 HA3 0.01 0.10 0.26 -0.51 4.01 3.88 1whcA10 ARG 25 H 0.04 0.09 -0.21 -0.55 8.46 7.82 1whcA10 ARG 25 HA 0.02 0.09 0.36 -0.75 4.34 4.06 1whcA10 ARG 25 HB2 0.10 0.05 0.13 -0.04 1.90 2.14 1whcA10 ARG 25 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.76 1whcA10 ARG 25 HG2 0.18 -0.03 -0.02 -0.04 1.67 1.76 1whcA10 ARG 25 HG3 0.12 0.29 -0.07 -0.04 1.67 1.97 1whcA10 ARG 25 HD2 0.15 -0.01 -0.18 -0.04 3.22 3.14 1whcA10 ARG 25 HD3 0.17 -0.01 -0.03 -0.04 3.22 3.31 1whcA10 ALA 26 H 0.01 0.47 -0.10 -0.55 8.40 8.24 1whcA10 ALA 26 HA -0.12 -0.07 0.31 -0.75 4.34 3.72 1whcA10 ALA 26 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1whcA10 GLU 27 H -0.05 0.81 -0.07 -0.55 8.60 8.74 1whcA10 GLU 27 HA -0.09 -0.11 0.32 -0.75 4.29 3.66 1whcA10 GLU 27 HB2 -0.05 0.13 0.07 -0.04 2.09 2.20 1whcA10 GLU 27 HB3 -0.06 -0.03 -0.02 -0.04 1.99 1.84 1whcA10 GLU 27 HG2 -0.04 -0.14 0.00 -0.04 2.34 2.12 1whcA10 GLU 27 HG3 -0.02 0.04 -0.13 -0.04 2.34 2.19 1whcA10 LYS 28 H -0.11 1.10 0.06 -0.55 8.42 8.91 1whcA10 LYS 28 HA -0.20 -0.04 0.40 -0.75 4.32 3.73 1whcA10 LYS 28 HB2 -0.10 -0.06 0.08 -0.04 1.87 1.75 1whcA10 LYS 28 HB3 -0.15 0.08 0.26 -0.04 1.79 1.93 1whcA10 LYS 28 HG2 -0.64 -0.02 -0.24 -0.04 1.46 0.52 1whcA10 LYS 28 HG3 -0.22 -0.04 -0.02 -0.04 1.46 1.14 1whcA10 LYS 28 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 1whcA10 LYS 28 HD3 0.13 -0.01 0.01 -0.04 1.68 1.77 1whcA10 LYS 28 HE2 0.28 -0.00 -0.01 -0.04 2.99 3.22 1whcA10 LYS 28 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1whcA10 ALA 29 H -0.41 0.71 0.11 -0.55 8.40 8.27 1whcA10 ALA 29 HA -1.61 0.02 0.38 -0.75 4.34 2.37 1whcA10 ALA 29 HB3 -0.26 0.01 0.04 -0.04 1.41 1.16 1whcA10 LEU 30 H -0.23 0.69 0.08 -0.55 8.37 8.36 1whcA10 LEU 30 HA -0.16 -0.15 0.38 -0.75 4.35 3.67 1whcA10 LEU 30 HB2 -0.13 0.26 0.07 -0.04 1.64 1.81 1whcA10 LEU 30 HB3 -0.10 -0.08 -0.04 -0.04 1.64 1.39 1whcA10 LEU 30 HG -0.10 -0.07 0.08 -0.04 1.64 1.50 1whcA10 LEU 30 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 1whcA10 LEU 30 HD23 -0.06 -0.06 -0.13 -0.04 0.89 0.60 1whcA10 ALA 31 H -0.21 0.92 -0.25 -0.55 8.40 8.31 1whcA10 ALA 31 HA -0.12 -0.09 0.43 -0.75 4.34 3.80 1whcA10 ALA 31 HB3 -0.14 -0.01 0.16 -0.04 1.41 1.37 1whcA10 LEU 32 H -0.42 0.85 0.16 -0.55 8.37 8.42 1whcA10 LEU 32 HA -0.21 0.00 0.50 -0.75 4.35 3.89 1whcA10 LEU 32 HB2 -1.04 0.03 0.26 -0.04 1.64 0.85 1whcA10 LEU 32 HB3 -0.50 -0.07 0.03 -0.04 1.64 1.06 1whcA10 LEU 32 HG -0.34 0.02 0.02 -0.04 1.64 1.30 1whcA10 LEU 32 HD13 -0.83 -0.04 -0.14 -0.04 0.93 -0.12 1whcA10 LEU 32 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1whcA10 THR 33 H -0.35 0.87 0.11 -0.55 8.28 8.36 1whcA10 THR 33 HA -0.07 0.06 0.39 -0.75 4.39 4.01 1whcA10 THR 33 HB -0.04 -0.06 -0.00 -0.04 4.32 4.18 1whcA10 THR 33 HG23 -0.18 0.00 -0.11 -0.04 1.22 0.89 1whcA10 GLY 34 H -0.14 0.23 -1.01 -0.55 8.43 6.97 1whcA10 GLY 34 HA2 -0.07 0.09 0.29 -0.51 4.01 3.81 1whcA10 GLY 34 HA3 -0.05 0.03 0.43 -0.51 4.01 3.92 1whcA10 ASN 35 H -0.10 0.89 0.04 -0.55 8.53 8.82 1whcA10 ASN 35 HA -0.06 -0.15 0.28 -0.75 4.76 4.07 1whcA10 ASN 35 HB2 -0.04 0.28 0.02 -0.04 2.88 3.10 1whcA10 ASN 35 HB3 -0.04 -0.11 0.10 -0.04 2.79 2.71 1whcA10 ASN 35 HD21 -0.05 0.12 -0.26 -0.04 7.03 6.80 1whcA10 ASN 35 HD22 -0.06 -0.02 -0.13 -0.04 7.74 7.50 1whcA10 GLN 36 H -0.05 0.01 -0.10 -0.55 8.47 7.78 1whcA10 GLN 36 HA -0.02 0.28 0.69 -0.75 4.36 4.56 1whcA10 GLN 36 HB2 -0.02 -0.11 0.00 -0.04 2.15 1.98 1whcA10 GLN 36 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.89 1whcA10 GLN 36 HG2 -0.02 0.12 -0.23 -0.04 2.40 2.23 1whcA10 GLN 36 HG3 -0.01 0.17 0.03 -0.04 2.39 2.53 1whcA10 GLN 36 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1whcA10 GLN 36 HE22 0.00 -0.05 0.01 -0.04 7.69 7.61 1whcA10 GLY 37 H -0.03 0.12 0.07 -0.55 8.43 8.05 1whcA10 GLY 37 HA2 -0.01 0.13 0.26 -0.51 4.01 3.88 1whcA10 GLY 37 HA3 -0.01 0.12 0.50 -0.51 4.01 4.12 1whcA10 ILE 38 H -0.01 0.24 0.16 -0.55 8.25 8.09 1whcA10 ILE 38 HA -0.02 0.14 0.54 -0.75 4.18 4.08 1whcA10 ILE 38 HB 0.00 -0.01 0.19 -0.04 1.89 2.04 1whcA10 ILE 38 HG12 -0.00 -0.03 0.10 -0.04 1.49 1.52 1whcA10 ILE 38 HG13 0.01 0.07 0.07 -0.04 1.21 1.32 1whcA10 ILE 38 HG23 0.01 0.01 -0.08 -0.04 0.93 0.84 1whcA10 ILE 38 HD13 -0.01 -0.07 0.16 -0.04 0.88 0.92 1whcA10 GLU 39 H 0.00 0.14 0.03 -0.55 8.60 8.23 1whcA10 GLU 39 HA 0.01 0.12 0.40 -0.75 4.29 4.07 1whcA10 GLU 39 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 1whcA10 GLU 39 HB3 0.02 0.09 -0.08 -0.04 1.99 1.98 1whcA10 GLU 39 HG2 0.02 0.08 0.00 -0.04 2.34 2.40 1whcA10 GLU 39 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1whcA10 ALA 40 H 0.00 -0.00 -0.40 -0.55 8.40 7.45 1whcA10 ALA 40 HA 0.02 0.12 0.27 -0.75 4.34 4.00 1whcA10 ALA 40 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 1whcA10 ALA 41 H -0.02 0.40 -0.39 -0.55 8.40 7.85 1whcA10 ALA 41 HA -0.01 0.06 0.40 -0.75 4.34 4.04 1whcA10 ALA 41 HB3 -0.08 0.04 0.14 -0.04 1.41 1.47 1whcA10 MET 42 H -0.04 0.67 0.09 -0.55 8.47 8.63 1whcA10 MET 42 HA -0.14 -0.03 0.33 -0.75 4.52 3.93 1whcA10 MET 42 HB2 -0.01 0.05 0.19 -0.04 2.15 2.35 1whcA10 MET 42 HB3 -0.00 0.01 -0.02 -0.04 2.03 1.97 1whcA10 MET 42 HG2 -0.15 0.00 0.04 -0.04 2.63 2.48 1whcA10 MET 42 HG3 -0.12 0.01 0.11 -0.04 2.56 2.52 1whcA10 MET 42 HE3 0.13 0.02 -0.03 -0.04 2.10 2.18 1whcA10 ASP 43 H 0.04 0.60 -0.43 -0.55 8.40 8.06 1whcA10 ASP 43 HA 0.04 -0.02 0.30 -0.75 4.63 4.19 1whcA10 ASP 43 HB2 0.05 0.14 0.10 -0.04 2.71 2.96 1whcA10 ASP 43 HB3 0.09 0.05 0.00 -0.04 2.70 2.80 1whcA10 TRP 44 H 0.23 0.43 -0.08 -0.55 7.97 8.00 1whcA10 TRP 44 HA 0.05 0.02 0.37 -0.75 4.62 4.31 1whcA10 TRP 44 HB2 -0.05 0.02 0.15 -0.04 3.23 3.31 1whcA10 TRP 44 HB3 -0.10 0.03 0.18 -0.04 3.23 3.29 1whcA10 TRP 44 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.14 1whcA10 TRP 44 HE1 -0.18 0.02 -0.03 -0.04 10.20 9.97 1whcA10 TRP 44 HE3 -0.17 0.02 -0.33 -0.04 7.59 7.07 1whcA10 TRP 44 HZ2 -0.44 0.02 -0.03 -0.04 7.44 6.95 1whcA10 TRP 44 HZ3 -0.14 -0.01 -0.05 -0.04 7.13 6.89 1whcA10 TRP 44 HH2 -0.17 0.03 -0.02 -0.04 7.19 6.99 1whcA10 LEU 45 H 0.31 0.36 -0.15 -0.55 8.37 8.34 1whcA10 LEU 45 HA 0.25 0.01 0.33 -0.75 4.35 4.18 1whcA10 LEU 45 HB2 -0.04 0.08 0.16 -0.04 1.64 1.80 1whcA10 LEU 45 HB3 0.02 0.01 -0.04 -0.04 1.64 1.58 1whcA10 LEU 45 HG 0.24 -0.02 -0.07 -0.04 1.64 1.75 1whcA10 LEU 45 HD13 -0.36 -0.03 -0.11 -0.04 0.93 0.39 1whcA10 LEU 45 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1whcA10 MET 46 H 0.04 1.04 0.07 -0.55 8.47 9.08 1whcA10 MET 46 HA 0.04 -0.01 0.36 -0.75 4.52 4.15 1whcA10 MET 46 HB2 0.03 0.08 0.10 -0.04 2.15 2.32 1whcA10 MET 46 HB3 0.02 -0.04 -0.02 -0.04 2.03 1.95 1whcA10 MET 46 HG2 0.05 -0.06 -0.05 -0.04 2.63 2.54 1whcA10 MET 46 HG3 0.07 -0.01 0.02 -0.04 2.56 2.60 1whcA10 MET 46 HE3 0.23 -0.00 -0.11 -0.04 2.10 2.17 1whcA10 GLU 47 H -0.03 0.66 -0.34 -0.55 8.60 8.34 1whcA10 GLU 47 HA -0.09 0.02 0.59 -0.75 4.29 4.06 1whcA10 GLU 47 HB2 -0.04 0.19 0.11 -0.04 2.09 2.30 1whcA10 GLU 47 HB3 -0.15 0.01 0.05 -0.04 1.99 1.85 1whcA10 GLU 47 HG2 -0.10 -0.02 0.14 -0.04 2.34 2.31 1whcA10 GLU 47 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1whcA10 HIS 48 H -0.17 0.51 -0.17 -0.55 8.41 8.03 1whcA10 HIS 48 HA -0.38 0.07 0.85 -0.75 4.63 4.42 1whcA10 HIS 48 HB2 -1.01 0.08 0.12 -0.04 3.26 2.42 1whcA10 HIS 48 HB3 -0.57 -0.11 0.18 -0.04 3.20 2.65 1whcA10 HIS 48 HD2 -1.31 0.10 -0.07 -0.04 6.97 5.65 1whcA10 HIS 48 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1whcA10 GLU 49 H -0.08 0.29 -0.56 -0.55 8.60 7.70 1whcA10 GLU 49 HA 0.01 0.03 0.33 -0.75 4.29 3.91 1whcA10 GLU 49 HB2 0.02 -0.08 0.10 -0.04 2.09 2.09 1whcA10 GLU 49 HB3 0.00 0.11 0.18 -0.04 1.99 2.24 1whcA10 GLU 49 HG2 -0.02 0.11 0.06 -0.04 2.34 2.44 1whcA10 GLU 49 HG3 -0.05 -0.07 -0.21 -0.04 2.34 1.98 1whcA10 ASP 50 H -0.11 0.06 -0.63 -0.55 8.40 7.17 1whcA10 ASP 50 HA -0.04 0.08 0.42 -0.75 4.63 4.33 1whcA10 ASP 50 HB2 -0.10 0.01 0.03 -0.04 2.71 2.61 1whcA10 ASP 50 HB3 -0.13 -0.01 -0.04 -0.04 2.70 2.48 1whcA10 ASP 51 H -0.10 0.22 -0.22 -0.55 8.40 7.76 1whcA10 ASP 51 HA -0.03 -0.04 0.27 -0.75 4.63 4.08 1whcA10 ASP 51 HB2 0.03 0.17 0.03 -0.04 2.71 2.89 1whcA10 ASP 51 HB3 0.06 -0.10 -0.20 -0.04 2.70 2.41 1whcA10 PRO 52 HA 0.01 0.20 0.58 -0.51 4.44 4.72 1whcA10 PRO 52 HB2 0.01 -0.01 0.04 -0.04 2.28 2.29 1whcA10 PRO 52 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1whcA10 PRO 52 HG2 0.02 -0.03 0.13 -0.04 2.03 2.10 1whcA10 PRO 52 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1whcA10 PRO 52 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 1whcA10 PRO 52 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 1whcA10 ASP 53 H 0.03 0.17 -0.00 -0.55 8.40 8.05 1whcA10 ASP 53 HA 0.04 0.19 0.89 -0.75 4.63 5.00 1whcA10 ASP 53 HB2 0.04 0.02 0.20 -0.04 2.71 2.93 1whcA10 ASP 53 HB3 0.04 -0.03 0.04 -0.04 2.70 2.71 1whcA10 VAL 54 H 0.07 0.27 -0.11 -0.55 8.24 7.92 1whcA10 VAL 54 HA 0.13 0.19 0.79 -0.75 4.13 4.49 1whcA10 VAL 54 HB 0.11 0.08 -0.15 -0.04 2.12 2.12 1whcA10 VAL 54 HG13 0.10 0.05 -0.11 -0.04 0.97 0.96 1whcA10 VAL 54 HG23 0.23 -0.02 -0.00 -0.04 0.95 1.12 1whcA10 ASP 55 H 0.07 0.08 -0.09 -0.55 8.40 7.91 1whcA10 ASP 55 HA 0.06 0.13 0.61 -0.75 4.63 4.67 1whcA10 ASP 55 HB2 0.07 -0.06 0.12 -0.04 2.71 2.79 1whcA10 ASP 55 HB3 0.10 0.02 -0.13 -0.04 2.70 2.64 1whcA10 GLU 56 H 0.04 0.15 -0.09 -0.55 8.60 8.15 1whcA10 GLU 56 HA 0.03 0.23 0.79 -0.75 4.29 4.59 1whcA10 GLU 56 HB2 0.03 -0.05 0.01 -0.04 2.09 2.04 1whcA10 GLU 56 HB3 0.02 0.14 -0.06 -0.04 1.99 2.05 1whcA10 GLU 56 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 1whcA10 GLU 56 HG3 0.03 -0.08 -0.00 -0.04 2.34 2.24 1whcA10 PRO 57 HA 0.02 0.01 0.52 -0.51 4.44 4.48 1whcA10 PRO 57 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1whcA10 PRO 57 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 1whcA10 PRO 57 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 1whcA10 PRO 57 HG3 0.01 0.05 0.10 -0.04 2.03 2.16 1whcA10 PRO 57 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 1whcA10 PRO 57 HD3 0.02 0.18 0.27 -0.04 3.65 4.08 1whcA10 LEU 58 H 0.01 0.14 0.06 -0.55 8.37 8.03 1whcA10 LEU 58 HA 0.01 0.22 0.86 -0.75 4.35 4.68 1whcA10 LEU 58 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 1whcA10 LEU 58 HB3 0.01 0.06 -0.16 -0.04 1.64 1.51 1whcA10 LEU 58 HG 0.01 -0.05 0.17 -0.04 1.64 1.73 1whcA10 LEU 58 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1whcA10 LEU 58 HD23 0.02 0.06 -0.02 -0.04 0.89 0.90 1whcA10 SER 59 H 0.01 0.45 0.00 -0.55 8.46 8.37 1whcA10 SER 59 HA 0.01 0.04 0.29 -0.75 4.49 4.07 1whcA10 SER 59 HB2 0.01 0.14 -0.33 -0.04 3.95 3.73 1whcA10 SER 59 HB3 0.01 0.01 -0.14 -0.04 3.93 3.76 1whcA10 GLY 60 H 0.00 0.08 0.06 -0.55 8.43 8.03 1whcA10 GLY 60 HA2 0.00 -0.13 0.27 -0.51 4.01 3.65 1whcA10 GLY 60 HA3 0.00 0.23 0.25 -0.51 4.01 3.99 1whcA10 PRO 61 HA 0.00 0.21 0.44 -0.51 4.44 4.58 1whcA10 PRO 61 HB2 0.00 0.06 -0.04 -0.04 2.28 2.26 1whcA10 PRO 61 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 1whcA10 PRO 61 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1whcA10 PRO 61 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 1whcA10 PRO 61 HD2 0.00 -0.03 0.19 -0.04 3.68 3.80 1whcA10 PRO 61 HD3 0.00 0.03 0.17 -0.04 3.65 3.82 1whcA10 SER 62 H 0.00 -0.06 -0.06 -0.55 8.46 7.80 1whcA10 SER 62 HA 0.00 0.24 0.71 -0.75 4.49 4.69 1whcA10 SER 62 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1whcA10 SER 62 HB3 0.00 -0.18 0.12 -0.04 3.93 3.84 1whcA10 SER 63 H 0.00 -0.19 -0.03 -0.55 8.46 7.70 1whcA10 SER 63 HA 0.00 0.30 0.67 -0.75 4.49 4.71 1whcA10 SER 63 HB2 0.00 -0.15 0.04 -0.04 3.95 3.81 1whcA10 SER 63 HB3 0.00 0.07 0.00 -0.04 3.93 3.96 1whcA10 GLY 64 H 0.00 0.01 0.06 -0.55 8.43 7.95 1whcA10 GLY 64 HA2 0.00 0.03 0.17 -0.51 4.01 3.70 1whcA10 GLY 64 HA3 0.00 0.25 0.36 -0.51 4.01 4.11