============================================================================= 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 7.175 -1.016 -8.826 -99.200 -91.000 TRP 44 1.040 0.296 -9.342 -6.430 -99.200 -91.000 TRP6 44 1.020 -0.146 -7.122 -5.808 -99.200 -91.000 HIS 48 0.900 -2.577 -6.467 -8.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whcA8 GLY 1 HA2 -0.01 -0.04 0.09 -0.51 4.01 3.54 1whcA8 GLY 1 HA3 -0.01 -0.16 0.20 -0.51 4.01 3.53 1whcA8 SER 2 H -0.00 -0.00 0.04 -0.55 8.46 7.94 1whcA8 SER 2 HA -0.00 -0.14 0.37 -0.75 4.49 3.97 1whcA8 SER 2 HB2 -0.01 -0.04 -0.11 -0.04 3.95 3.75 1whcA8 SER 2 HB3 -0.01 0.25 0.18 -0.04 3.93 4.31 1whcA8 SER 3 H -0.00 0.04 -0.10 -0.55 8.46 7.85 1whcA8 SER 3 HA -0.00 0.08 0.48 -0.75 4.49 4.28 1whcA8 SER 3 HB2 -0.01 0.27 -0.41 -0.04 3.95 3.76 1whcA8 SER 3 HB3 -0.00 -0.09 0.00 -0.04 3.93 3.79 1whcA8 GLY 4 H -0.00 0.13 0.04 -0.55 8.43 8.04 1whcA8 GLY 4 HA2 -0.00 0.15 0.73 -0.51 4.01 4.38 1whcA8 GLY 4 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 1whcA8 SER 5 H 0.00 0.11 0.12 -0.55 8.46 8.15 1whcA8 SER 5 HA -0.00 0.12 0.67 -0.75 4.49 4.53 1whcA8 SER 5 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 1whcA8 SER 5 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 1whcA8 SER 6 H 0.00 0.09 0.10 -0.55 8.46 8.10 1whcA8 SER 6 HA 0.00 -0.06 0.41 -0.75 4.49 4.09 1whcA8 SER 6 HB2 0.00 0.03 -0.35 -0.04 3.95 3.59 1whcA8 SER 6 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 1whcA8 GLY 7 H 0.00 0.02 0.07 -0.55 8.43 7.97 1whcA8 GLY 7 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 1whcA8 GLY 7 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 1whcA8 ALA 8 H 0.00 0.14 0.19 -0.55 8.40 8.19 1whcA8 ALA 8 HA 0.00 0.21 0.78 -0.75 4.34 4.58 1whcA8 ALA 8 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1whcA8 GLU 9 H 0.00 0.25 0.02 -0.55 8.60 8.33 1whcA8 GLU 9 HA 0.01 0.10 0.84 -0.75 4.29 4.48 1whcA8 GLU 9 HB2 0.01 0.02 0.01 -0.04 2.09 2.09 1whcA8 GLU 9 HB3 0.01 0.01 -0.03 -0.04 1.99 1.93 1whcA8 GLU 9 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 1whcA8 GLU 9 HG3 0.01 0.14 -0.29 -0.04 2.34 2.16 1whcA8 LEU 10 H 0.01 0.10 0.02 -0.55 8.37 7.95 1whcA8 LEU 10 HA 0.00 0.19 0.61 -0.75 4.35 4.40 1whcA8 LEU 10 HB2 0.01 -0.15 0.13 -0.04 1.64 1.59 1whcA8 LEU 10 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1whcA8 LEU 10 HG 0.00 0.07 -0.03 -0.04 1.64 1.63 1whcA8 LEU 10 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1whcA8 LEU 10 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1whcA8 THR 11 H 0.01 0.01 0.10 -0.55 8.28 7.85 1whcA8 THR 11 HA 0.00 0.30 0.50 -0.75 4.39 4.44 1whcA8 THR 11 HB -0.00 -0.07 0.21 -0.04 4.32 4.42 1whcA8 THR 11 HG23 -0.00 0.07 -0.24 -0.04 1.22 1.01 1whcA8 ALA 12 H -0.00 0.23 0.14 -0.55 8.40 8.22 1whcA8 ALA 12 HA 0.01 0.16 0.61 -0.75 4.34 4.37 1whcA8 ALA 12 HB3 -0.00 0.04 0.00 -0.04 1.41 1.41 1whcA8 LEU 13 H -0.00 0.03 -0.01 -0.55 8.37 7.84 1whcA8 LEU 13 HA -0.00 0.20 0.51 -0.75 4.35 4.30 1whcA8 LEU 13 HB2 -0.01 0.00 0.10 -0.04 1.64 1.68 1whcA8 LEU 13 HB3 -0.00 0.03 0.01 -0.04 1.64 1.63 1whcA8 LEU 13 HG -0.02 0.06 -0.03 -0.04 1.64 1.61 1whcA8 LEU 13 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1whcA8 LEU 13 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 1whcA8 GLU 14 H 0.01 0.06 -0.07 -0.55 8.60 8.05 1whcA8 GLU 14 HA 0.02 0.14 0.27 -0.75 4.29 3.96 1whcA8 GLU 14 HB2 0.01 -0.27 0.08 -0.04 2.09 1.87 1whcA8 GLU 14 HB3 0.01 0.13 -0.04 -0.04 1.99 2.05 1whcA8 GLU 14 HG2 0.01 -0.07 0.04 -0.04 2.34 2.27 1whcA8 GLU 14 HG3 0.01 0.06 -0.01 -0.04 2.34 2.35 1whcA8 SER 15 H 0.02 0.14 -0.44 -0.55 8.46 7.64 1whcA8 SER 15 HA 0.03 0.06 0.31 -0.75 4.49 4.13 1whcA8 SER 15 HB2 0.02 0.22 0.14 -0.04 3.95 4.29 1whcA8 SER 15 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 1whcA8 LEU 16 H 0.05 0.27 -0.30 -0.55 8.37 7.85 1whcA8 LEU 16 HA 0.17 0.02 0.43 -0.75 4.35 4.22 1whcA8 LEU 16 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 1whcA8 LEU 16 HB3 0.16 -0.04 0.03 -0.04 1.64 1.75 1whcA8 LEU 16 HG 0.04 0.32 0.20 -0.04 1.64 2.16 1whcA8 LEU 16 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1whcA8 LEU 16 HD23 0.10 -0.05 0.02 -0.04 0.89 0.91 1whcA8 ILE 17 H 0.07 0.49 -0.12 -0.55 8.25 8.14 1whcA8 ILE 17 HA 0.10 0.28 0.30 -0.75 4.18 4.11 1whcA8 ILE 17 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 1whcA8 ILE 17 HG12 0.05 -0.00 -0.12 -0.04 1.49 1.38 1whcA8 ILE 17 HG13 0.05 0.02 -0.13 -0.04 1.21 1.11 1whcA8 ILE 17 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1whcA8 ILE 17 HD13 0.02 -0.06 -0.13 -0.04 0.88 0.66 1whcA8 GLU 18 H 0.04 0.49 -0.46 -0.55 8.60 8.13 1whcA8 GLU 18 HA 0.01 0.00 0.42 -0.75 4.29 3.97 1whcA8 GLU 18 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 1whcA8 GLU 18 HB3 0.01 0.00 -0.02 -0.04 1.99 1.95 1whcA8 GLU 18 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 1whcA8 GLU 18 HG3 0.01 -0.14 -0.08 -0.04 2.34 2.09 1whcA8 MET 19 H 0.04 0.35 -0.11 -0.55 8.47 8.20 1whcA8 MET 19 HA -0.05 0.05 0.43 -0.75 4.52 4.19 1whcA8 MET 19 HB2 0.05 0.18 0.22 -0.04 2.15 2.57 1whcA8 MET 19 HB3 -0.24 -0.04 0.10 -0.04 2.03 1.81 1whcA8 MET 19 HG2 -0.00 0.00 0.06 -0.04 2.63 2.65 1whcA8 MET 19 HG3 0.05 0.07 0.08 -0.04 2.56 2.72 1whcA8 MET 19 HE3 0.08 -0.03 -0.05 -0.04 2.10 2.05 1whcA8 GLY 20 H -0.02 0.27 -0.74 -0.55 8.43 7.40 1whcA8 GLY 20 HA2 -0.03 0.05 0.24 -0.51 4.01 3.75 1whcA8 GLY 20 HA3 -0.12 0.16 0.79 -0.51 4.01 4.33 1whcA8 PHE 21 H -0.06 0.11 -0.17 -0.55 8.34 7.66 1whcA8 PHE 21 HA 0.03 0.11 0.33 -0.75 4.62 4.33 1whcA8 PHE 21 HB2 0.03 0.11 -0.12 -0.04 3.15 3.13 1whcA8 PHE 21 HB3 0.04 -0.07 -0.14 -0.04 3.06 2.84 1whcA8 PHE 21 HD2 0.04 0.01 0.00 -0.04 7.28 7.29 1whcA8 PHE 21 HE2 0.05 0.01 -0.04 -0.04 7.38 7.35 1whcA8 PHE 21 HZ 0.04 0.02 -0.07 -0.04 7.32 7.27 1whcA8 PRO 22 HA 0.07 0.16 0.56 -0.51 4.44 4.72 1whcA8 PRO 22 HB2 0.06 -0.13 0.01 -0.04 2.28 2.17 1whcA8 PRO 22 HB3 0.07 0.14 0.11 -0.04 2.02 2.29 1whcA8 PRO 22 HG2 0.10 -0.09 0.08 -0.04 2.03 2.08 1whcA8 PRO 22 HG3 0.11 0.15 0.08 -0.04 2.03 2.33 1whcA8 PRO 22 HD2 0.26 0.01 0.17 -0.04 3.68 4.08 1whcA8 PRO 22 HD3 0.28 0.26 0.20 -0.04 3.65 4.34 1whcA8 ARG 23 H 0.04 0.23 0.15 -0.55 8.46 8.32 1whcA8 ARG 23 HA 0.02 0.04 0.25 -0.75 4.34 3.90 1whcA8 ARG 23 HB2 0.02 0.07 0.12 -0.04 1.90 2.06 1whcA8 ARG 23 HB3 0.01 -0.03 0.12 -0.04 1.80 1.86 1whcA8 ARG 23 HG2 -0.01 0.03 -0.28 -0.04 1.67 1.36 1whcA8 ARG 23 HG3 -0.00 -0.07 -0.04 -0.04 1.67 1.52 1whcA8 ARG 23 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1whcA8 ARG 23 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 1whcA8 GLY 24 H 0.01 0.11 -0.19 -0.55 8.43 7.81 1whcA8 GLY 24 HA2 -0.03 0.04 0.30 -0.51 4.01 3.80 1whcA8 GLY 24 HA3 -0.01 0.11 0.26 -0.51 4.01 3.85 1whcA8 ARG 25 H 0.02 0.10 -0.19 -0.55 8.46 7.83 1whcA8 ARG 25 HA -0.02 0.09 0.32 -0.75 4.34 3.98 1whcA8 ARG 25 HB2 0.05 0.06 0.13 -0.04 1.90 2.09 1whcA8 ARG 25 HB3 -0.07 -0.03 -0.02 -0.04 1.80 1.64 1whcA8 ARG 25 HG2 0.16 -0.01 -0.01 -0.04 1.67 1.77 1whcA8 ARG 25 HG3 0.08 0.01 -0.07 -0.04 1.67 1.65 1whcA8 ARG 25 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.15 1whcA8 ARG 25 HD3 0.08 0.10 -0.06 -0.04 3.22 3.30 1whcA8 ALA 26 H -0.02 0.45 -0.16 -0.55 8.40 8.12 1whcA8 ALA 26 HA -0.10 -0.07 0.29 -0.75 4.34 3.70 1whcA8 ALA 26 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1whcA8 GLU 27 H -0.06 0.87 -0.06 -0.55 8.60 8.80 1whcA8 GLU 27 HA -0.08 -0.13 0.32 -0.75 4.29 3.64 1whcA8 GLU 27 HB2 -0.07 0.15 0.11 -0.04 2.09 2.24 1whcA8 GLU 27 HB3 -0.07 -0.05 -0.02 -0.04 1.99 1.80 1whcA8 GLU 27 HG2 -0.04 -0.15 0.01 -0.04 2.34 2.13 1whcA8 GLU 27 HG3 -0.03 -0.00 -0.16 -0.04 2.34 2.11 1whcA8 LYS 28 H -0.17 1.05 0.00 -0.55 8.42 8.76 1whcA8 LYS 28 HA -0.27 -0.06 0.41 -0.75 4.32 3.65 1whcA8 LYS 28 HB2 -0.19 0.06 0.08 -0.04 1.87 1.77 1whcA8 LYS 28 HB3 -0.47 -0.03 0.23 -0.04 1.79 1.48 1whcA8 LYS 28 HG2 -0.59 -0.05 -0.07 -0.04 1.46 0.71 1whcA8 LYS 28 HG3 -0.23 -0.05 0.03 -0.04 1.46 1.17 1whcA8 LYS 28 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.57 1whcA8 LYS 28 HD3 -0.09 0.06 0.04 -0.04 1.68 1.64 1whcA8 LYS 28 HE2 0.06 0.00 -0.01 -0.04 2.99 3.01 1whcA8 LYS 28 HE3 -0.09 -0.05 -0.01 -0.04 2.99 2.80 1whcA8 ALA 29 H -0.60 0.55 0.10 -0.55 8.40 7.91 1whcA8 ALA 29 HA -1.47 -0.02 0.36 -0.75 4.34 2.46 1whcA8 ALA 29 HB3 -0.10 0.00 0.10 -0.04 1.41 1.38 1whcA8 LEU 30 H -0.20 0.61 -0.01 -0.55 8.37 8.23 1whcA8 LEU 30 HA -0.10 -0.14 0.35 -0.75 4.35 3.70 1whcA8 LEU 30 HB2 -0.11 0.27 0.10 -0.04 1.64 1.86 1whcA8 LEU 30 HB3 -0.08 -0.09 -0.01 -0.04 1.64 1.43 1whcA8 LEU 30 HG -0.06 -0.04 0.07 -0.04 1.64 1.58 1whcA8 LEU 30 HD13 -0.04 0.02 -0.22 -0.04 0.93 0.64 1whcA8 LEU 30 HD23 -0.03 -0.06 -0.09 -0.04 0.89 0.67 1whcA8 ALA 31 H -0.21 0.81 -0.15 -0.55 8.40 8.31 1whcA8 ALA 31 HA -0.11 -0.11 0.45 -0.75 4.34 3.82 1whcA8 ALA 31 HB3 -0.16 0.04 0.20 -0.04 1.41 1.45 1whcA8 LEU 32 H -0.36 0.60 0.15 -0.55 8.37 8.22 1whcA8 LEU 32 HA -0.15 -0.03 0.37 -0.75 4.35 3.79 1whcA8 LEU 32 HB2 -0.79 0.02 0.15 -0.04 1.64 0.98 1whcA8 LEU 32 HB3 -0.24 -0.03 0.01 -0.04 1.64 1.33 1whcA8 LEU 32 HG -0.16 -0.02 0.04 -0.04 1.64 1.45 1whcA8 LEU 32 HD13 -0.45 -0.03 -0.09 -0.04 0.93 0.32 1whcA8 LEU 32 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.71 1whcA8 THR 33 H -0.26 0.82 -0.03 -0.55 8.28 8.26 1whcA8 THR 33 HA -0.02 -0.01 0.37 -0.75 4.39 3.98 1whcA8 THR 33 HB -0.01 -0.14 -0.09 -0.04 4.32 4.04 1whcA8 THR 33 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1whcA8 GLY 34 H -0.10 0.44 -0.42 -0.55 8.43 7.80 1whcA8 GLY 34 HA2 -0.06 0.05 0.38 -0.51 4.01 3.87 1whcA8 GLY 34 HA3 -0.04 0.04 0.64 -0.51 4.01 4.15 1whcA8 ASN 35 H -0.07 0.88 0.17 -0.55 8.53 8.96 1whcA8 ASN 35 HA -0.04 -0.14 0.31 -0.75 4.76 4.14 1whcA8 ASN 35 HB2 -0.03 0.15 -0.18 -0.04 2.88 2.78 1whcA8 ASN 35 HB3 -0.02 -0.07 0.13 -0.04 2.79 2.78 1whcA8 ASN 35 HD21 -0.04 0.07 -0.17 -0.04 7.03 6.86 1whcA8 ASN 35 HD22 -0.05 -0.02 -0.07 -0.04 7.74 7.57 1whcA8 GLN 36 H -0.02 0.04 -0.22 -0.55 8.47 7.72 1whcA8 GLN 36 HA -0.01 0.27 0.61 -0.75 4.36 4.49 1whcA8 GLN 36 HB2 0.00 -0.09 -0.07 -0.04 2.15 1.95 1whcA8 GLN 36 HB3 0.01 -0.09 -0.04 -0.04 2.02 1.86 1whcA8 GLN 36 HG2 -0.01 0.21 -0.23 -0.04 2.40 2.33 1whcA8 GLN 36 HG3 0.00 0.11 -0.03 -0.04 2.39 2.43 1whcA8 GLN 36 HE21 0.01 0.07 0.04 -0.04 6.97 7.05 1whcA8 GLN 36 HE22 0.01 -0.06 0.02 -0.04 7.69 7.62 1whcA8 GLY 37 H -0.01 0.13 -0.00 -0.55 8.43 8.00 1whcA8 GLY 37 HA2 0.00 0.10 0.21 -0.51 4.01 3.81 1whcA8 GLY 37 HA3 0.01 0.15 0.60 -0.51 4.01 4.27 1whcA8 ILE 38 H 0.02 0.22 0.14 -0.55 8.25 8.08 1whcA8 ILE 38 HA 0.03 0.16 0.52 -0.75 4.18 4.13 1whcA8 ILE 38 HB 0.03 -0.03 0.21 -0.04 1.89 2.06 1whcA8 ILE 38 HG12 0.02 -0.05 0.10 -0.04 1.49 1.52 1whcA8 ILE 38 HG13 0.03 0.08 0.06 -0.04 1.21 1.33 1whcA8 ILE 38 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 1whcA8 ILE 38 HD13 0.03 -0.01 0.11 -0.04 0.88 0.97 1whcA8 GLU 39 H 0.03 0.16 0.05 -0.55 8.60 8.29 1whcA8 GLU 39 HA 0.05 0.10 0.35 -0.75 4.29 4.04 1whcA8 GLU 39 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 1whcA8 GLU 39 HB3 0.03 0.09 -0.06 -0.04 1.99 2.01 1whcA8 GLU 39 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 1whcA8 GLU 39 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1whcA8 ALA 40 H 0.03 0.00 -0.54 -0.55 8.40 7.35 1whcA8 ALA 40 HA 0.04 0.10 0.24 -0.75 4.34 3.97 1whcA8 ALA 40 HB3 0.02 0.03 -0.17 -0.04 1.41 1.24 1whcA8 ALA 41 H 0.03 0.39 -0.42 -0.55 8.40 7.85 1whcA8 ALA 41 HA 0.04 0.04 0.45 -0.75 4.34 4.11 1whcA8 ALA 41 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 1whcA8 MET 42 H 0.05 0.63 0.11 -0.55 8.47 8.71 1whcA8 MET 42 HA 0.01 -0.02 0.30 -0.75 4.52 4.06 1whcA8 MET 42 HB2 0.07 0.08 0.15 -0.04 2.15 2.42 1whcA8 MET 42 HB3 0.11 0.02 -0.02 -0.04 2.03 2.10 1whcA8 MET 42 HG2 0.22 0.02 0.03 -0.04 2.63 2.85 1whcA8 MET 42 HG3 0.10 0.08 -0.00 -0.04 2.56 2.69 1whcA8 MET 42 HE3 0.12 0.02 -0.02 -0.04 2.10 2.18 1whcA8 ASP 43 H 0.08 0.49 -0.62 -0.55 8.40 7.80 1whcA8 ASP 43 HA 0.05 0.00 0.32 -0.75 4.63 4.25 1whcA8 ASP 43 HB2 0.08 0.22 0.09 -0.04 2.71 3.06 1whcA8 ASP 43 HB3 0.10 0.00 0.00 -0.04 2.70 2.76 1whcA8 TRP 44 H 0.26 0.33 0.05 -0.55 7.97 8.06 1whcA8 TRP 44 HA 0.06 0.03 0.40 -0.75 4.62 4.36 1whcA8 TRP 44 HB2 0.01 0.04 0.17 -0.04 3.23 3.41 1whcA8 TRP 44 HB3 -0.02 -0.04 0.19 -0.04 3.23 3.32 1whcA8 TRP 44 HD1 0.06 0.02 -0.00 -0.04 7.22 7.26 1whcA8 TRP 44 HE1 0.13 0.02 -0.03 -0.04 10.20 10.27 1whcA8 TRP 44 HE3 -0.09 0.02 -0.39 -0.04 7.59 7.09 1whcA8 TRP 44 HZ2 -0.48 0.02 -0.03 -0.04 7.44 6.91 1whcA8 TRP 44 HZ3 -0.26 0.00 -0.04 -0.04 7.13 6.79 1whcA8 TRP 44 HH2 -0.60 0.10 0.02 -0.04 7.19 6.67 1whcA8 LEU 45 H 0.32 0.50 -0.11 -0.55 8.37 8.53 1whcA8 LEU 45 HA 0.29 0.00 0.28 -0.75 4.35 4.16 1whcA8 LEU 45 HB2 -0.20 0.05 0.01 -0.04 1.64 1.46 1whcA8 LEU 45 HB3 -0.64 0.01 -0.06 -0.04 1.64 0.90 1whcA8 LEU 45 HG 0.09 -0.02 -0.09 -0.04 1.64 1.58 1whcA8 LEU 45 HD13 -0.27 -0.03 -0.21 -0.04 0.93 0.38 1whcA8 LEU 45 HD23 -0.19 0.02 -0.34 -0.04 0.89 0.33 1whcA8 MET 46 H 0.03 0.94 -0.22 -0.55 8.47 8.68 1whcA8 MET 46 HA 0.05 -0.01 0.47 -0.75 4.52 4.28 1whcA8 MET 46 HB2 0.03 0.17 0.25 -0.04 2.15 2.56 1whcA8 MET 46 HB3 0.02 -0.09 0.02 -0.04 2.03 1.94 1whcA8 MET 46 HG2 0.13 0.01 0.07 -0.04 2.63 2.79 1whcA8 MET 46 HG3 0.08 -0.10 -0.05 -0.04 2.56 2.45 1whcA8 MET 46 HE3 0.32 -0.01 -0.04 -0.04 2.10 2.33 1whcA8 GLU 47 H -0.09 0.67 0.00 -0.55 8.60 8.63 1whcA8 GLU 47 HA -0.18 -0.01 0.47 -0.75 4.29 3.81 1whcA8 GLU 47 HB2 -0.19 0.11 0.19 -0.04 2.09 2.16 1whcA8 GLU 47 HB3 -0.55 -0.03 0.04 -0.04 1.99 1.41 1whcA8 GLU 47 HG2 -0.20 -0.03 0.13 -0.04 2.34 2.20 1whcA8 GLU 47 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.19 1whcA8 HIS 48 H -0.21 0.44 -0.57 -0.55 8.41 7.53 1whcA8 HIS 48 HA -0.32 0.08 0.92 -0.75 4.63 4.55 1whcA8 HIS 48 HB2 -0.60 0.09 0.04 -0.04 3.26 2.76 1whcA8 HIS 48 HB3 -0.31 -0.06 0.11 -0.04 3.20 2.90 1whcA8 HIS 48 HD2 -3.01 0.09 -0.14 -0.04 6.97 3.87 1whcA8 HIS 48 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.56 1whcA8 GLU 49 H -0.07 0.41 -0.27 -0.55 8.60 8.12 1whcA8 GLU 49 HA 0.05 0.04 0.40 -0.75 4.29 4.03 1whcA8 GLU 49 HB2 0.07 -0.08 0.14 -0.04 2.09 2.18 1whcA8 GLU 49 HB3 0.05 -0.03 0.29 -0.04 1.99 2.26 1whcA8 GLU 49 HG2 0.00 -0.03 0.09 -0.04 2.34 2.36 1whcA8 GLU 49 HG3 -0.03 -0.08 -0.04 -0.04 2.34 2.15 1whcA8 ASP 50 H -0.08 0.03 -0.53 -0.55 8.40 7.27 1whcA8 ASP 50 HA -0.02 0.16 0.70 -0.75 4.63 4.71 1whcA8 ASP 50 HB2 -0.07 0.00 0.00 -0.04 2.71 2.61 1whcA8 ASP 50 HB3 -0.08 -0.00 -0.12 -0.04 2.70 2.46 1whcA8 ASP 51 H -0.08 -0.05 -0.26 -0.55 8.40 7.46 1whcA8 ASP 51 HA -0.04 0.01 0.34 -0.75 4.63 4.18 1whcA8 ASP 51 HB2 0.01 0.15 0.17 -0.04 2.71 3.00 1whcA8 ASP 51 HB3 0.07 -0.07 -0.27 -0.04 2.70 2.39 1whcA8 PRO 52 HA 0.02 0.19 0.54 -0.51 4.44 4.67 1whcA8 PRO 52 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 1whcA8 PRO 52 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 1whcA8 PRO 52 HG2 0.01 -0.04 0.14 -0.04 2.03 2.11 1whcA8 PRO 52 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 1whcA8 PRO 52 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1whcA8 PRO 52 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 1whcA8 ASP 53 H 0.03 0.16 0.02 -0.55 8.40 8.07 1whcA8 ASP 53 HA 0.04 0.14 0.77 -0.75 4.63 4.83 1whcA8 ASP 53 HB2 0.04 0.03 0.23 -0.04 2.71 2.97 1whcA8 ASP 53 HB3 0.03 -0.05 0.09 -0.04 2.70 2.74 1whcA8 VAL 54 H 0.06 0.32 -0.02 -0.55 8.24 8.04 1whcA8 VAL 54 HA 0.09 0.19 0.78 -0.75 4.13 4.44 1whcA8 VAL 54 HB 0.08 0.12 -0.11 -0.04 2.12 2.17 1whcA8 VAL 54 HG13 0.07 0.04 -0.07 -0.04 0.97 0.98 1whcA8 VAL 54 HG23 0.14 -0.03 -0.00 -0.04 0.95 1.02 1whcA8 ASP 55 H 0.05 0.03 -0.08 -0.55 8.40 7.86 1whcA8 ASP 55 HA 0.04 0.15 0.49 -0.75 4.63 4.55 1whcA8 ASP 55 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 1whcA8 ASP 55 HB3 0.05 0.04 -0.19 -0.04 2.70 2.56 1whcA8 GLU 56 H 0.03 0.09 -0.08 -0.55 8.60 8.10 1whcA8 GLU 56 HA 0.02 0.05 0.36 -0.75 4.29 3.97 1whcA8 GLU 56 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 1whcA8 GLU 56 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 1whcA8 GLU 56 HG2 0.02 -0.10 -0.04 -0.04 2.34 2.17 1whcA8 GLU 56 HG3 0.01 0.27 -0.24 -0.04 2.34 2.35 1whcA8 PRO 57 HA 0.01 0.14 0.52 -0.51 4.44 4.60 1whcA8 PRO 57 HB2 0.01 -0.05 0.02 -0.04 2.28 2.23 1whcA8 PRO 57 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 1whcA8 PRO 57 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1whcA8 PRO 57 HG3 0.01 0.07 0.08 -0.04 2.03 2.16 1whcA8 PRO 57 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 1whcA8 PRO 57 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 1whcA8 LEU 58 H 0.01 0.18 0.03 -0.55 8.37 8.04 1whcA8 LEU 58 HA 0.01 0.17 0.85 -0.75 4.35 4.62 1whcA8 LEU 58 HB2 0.00 0.01 0.05 -0.04 1.64 1.67 1whcA8 LEU 58 HB3 0.00 0.08 -0.12 -0.04 1.64 1.56 1whcA8 LEU 58 HG 0.00 -0.02 0.20 -0.04 1.64 1.78 1whcA8 LEU 58 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1whcA8 LEU 58 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1whcA8 SER 59 H 0.01 0.10 -0.05 -0.55 8.46 7.98 1whcA8 SER 59 HA 0.00 0.14 0.60 -0.75 4.49 4.48 1whcA8 SER 59 HB2 0.01 0.06 -0.20 -0.04 3.95 3.78 1whcA8 SER 59 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86 1whcA8 GLY 60 H 0.01 0.19 0.10 -0.55 8.43 8.18 1whcA8 GLY 60 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 1whcA8 GLY 60 HA3 0.00 0.21 0.89 -0.51 4.01 4.61 1whcA8 PRO 61 HA 0.01 0.15 0.54 -0.51 4.44 4.62 1whcA8 PRO 61 HB2 0.00 0.06 -0.09 -0.04 2.28 2.21 1whcA8 PRO 61 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1whcA8 PRO 61 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 1whcA8 PRO 61 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1whcA8 PRO 61 HD2 0.00 0.11 0.20 -0.04 3.68 3.96 1whcA8 PRO 61 HD3 0.00 0.13 0.21 -0.04 3.65 3.95 1whcA8 SER 62 H 0.00 0.07 -0.07 -0.55 8.46 7.92 1whcA8 SER 62 HA 0.00 -0.07 0.29 -0.75 4.49 3.96 1whcA8 SER 62 HB2 0.00 -0.05 -0.34 -0.04 3.95 3.51 1whcA8 SER 62 HB3 0.00 0.16 0.05 -0.04 3.93 4.10 1whcA8 SER 63 H 0.00 0.06 -0.14 -0.55 8.46 7.84 1whcA8 SER 63 HA 0.00 0.05 0.39 -0.75 4.49 4.17 1whcA8 SER 63 HB2 0.00 -0.08 -0.35 -0.04 3.95 3.47 1whcA8 SER 63 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 1whcA8 GLY 64 H 0.00 0.18 0.00 -0.55 8.43 8.07 1whcA8 GLY 64 HA2 0.00 0.26 0.67 -0.51 4.01 4.43 1whcA8 GLY 64 HA3 0.00 0.05 0.15 -0.51 4.01 3.70