============================================================================= 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 7.219 -0.448 -8.613 -99.200 -91.000 TRP 44 1.040 0.636 -9.579 -6.556 -99.200 -91.000 TRP6 44 1.020 -0.009 -7.395 -5.985 -99.200 -91.000 HIS 48 0.900 -2.220 -8.225 -8.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whcA6 GLY 1 HA2 -0.01 -0.06 0.19 -0.51 4.01 3.62 1whcA6 GLY 1 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 1whcA6 SER 2 H -0.01 0.16 0.14 -0.55 8.46 8.21 1whcA6 SER 2 HA -0.01 0.19 1.02 -0.75 4.49 4.93 1whcA6 SER 2 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.86 1whcA6 SER 2 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 1whcA6 SER 3 H -0.01 0.21 0.20 -0.55 8.46 8.32 1whcA6 SER 3 HA -0.01 0.20 0.99 -0.75 4.49 4.92 1whcA6 SER 3 HB2 -0.01 0.03 -0.09 -0.04 3.95 3.85 1whcA6 SER 3 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1whcA6 GLY 4 H -0.00 0.07 0.05 -0.55 8.43 8.00 1whcA6 GLY 4 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 1whcA6 GLY 4 HA3 -0.00 0.24 0.82 -0.51 4.01 4.56 1whcA6 SER 5 H -0.00 0.14 0.08 -0.55 8.46 8.13 1whcA6 SER 5 HA -0.00 0.25 0.93 -0.75 4.49 4.91 1whcA6 SER 5 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 1whcA6 SER 5 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.11 1whcA6 SER 6 H -0.00 0.39 -0.06 -0.55 8.46 8.25 1whcA6 SER 6 HA 0.00 0.03 0.50 -0.75 4.49 4.27 1whcA6 SER 6 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.84 1whcA6 SER 6 HB3 -0.00 0.13 -0.03 -0.04 3.93 3.98 1whcA6 GLY 7 H 0.00 0.12 0.00 -0.55 8.43 8.00 1whcA6 GLY 7 HA2 0.00 -0.06 0.31 -0.51 4.01 3.75 1whcA6 GLY 7 HA3 0.00 0.25 0.82 -0.51 4.01 4.57 1whcA6 ALA 8 H 0.00 0.11 -0.11 -0.55 8.40 7.86 1whcA6 ALA 8 HA 0.00 0.16 0.61 -0.75 4.34 4.35 1whcA6 ALA 8 HB3 0.00 0.03 -0.04 -0.04 1.41 1.37 1whcA6 GLU 9 H 0.01 0.17 -0.03 -0.55 8.60 8.20 1whcA6 GLU 9 HA 0.01 -0.08 0.34 -0.75 4.29 3.81 1whcA6 GLU 9 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1whcA6 GLU 9 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 1whcA6 GLU 9 HG2 0.01 0.31 -0.10 -0.04 2.34 2.51 1whcA6 GLU 9 HG3 0.01 0.01 -0.05 -0.04 2.34 2.26 1whcA6 LEU 10 H 0.01 -0.05 -0.05 -0.55 8.37 7.74 1whcA6 LEU 10 HA 0.00 0.28 0.60 -0.75 4.35 4.47 1whcA6 LEU 10 HB2 0.00 -0.16 0.08 -0.04 1.64 1.52 1whcA6 LEU 10 HB3 0.00 0.11 0.04 -0.04 1.64 1.75 1whcA6 LEU 10 HG 0.01 -0.10 -0.03 -0.04 1.64 1.48 1whcA6 LEU 10 HD13 0.00 0.04 -0.03 -0.04 0.93 0.90 1whcA6 LEU 10 HD23 0.01 0.09 -0.26 -0.04 0.89 0.68 1whcA6 THR 11 H 0.01 -0.16 0.05 -0.55 8.28 7.63 1whcA6 THR 11 HA 0.00 0.34 0.57 -0.75 4.39 4.55 1whcA6 THR 11 HB -0.01 0.08 0.19 -0.04 4.32 4.54 1whcA6 THR 11 HG23 -0.00 0.08 -0.29 -0.04 1.22 0.97 1whcA6 ALA 12 H -0.01 0.22 0.15 -0.55 8.40 8.22 1whcA6 ALA 12 HA 0.00 0.15 0.66 -0.75 4.34 4.40 1whcA6 ALA 12 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.39 1whcA6 LEU 13 H -0.01 0.02 0.03 -0.55 8.37 7.86 1whcA6 LEU 13 HA -0.01 0.21 0.50 -0.75 4.35 4.29 1whcA6 LEU 13 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.69 1whcA6 LEU 13 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 1whcA6 LEU 13 HG -0.02 0.06 -0.03 -0.04 1.64 1.61 1whcA6 LEU 13 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 1whcA6 LEU 13 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.75 1whcA6 GLU 14 H 0.00 0.05 -0.05 -0.55 8.60 8.07 1whcA6 GLU 14 HA 0.02 0.17 0.30 -0.75 4.29 4.02 1whcA6 GLU 14 HB2 0.01 -0.32 0.10 -0.04 2.09 1.84 1whcA6 GLU 14 HB3 0.01 0.13 -0.01 -0.04 1.99 2.07 1whcA6 GLU 14 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 1whcA6 GLU 14 HG3 0.00 0.07 0.01 -0.04 2.34 2.38 1whcA6 SER 15 H 0.02 0.04 -0.44 -0.55 8.46 7.54 1whcA6 SER 15 HA 0.03 -0.01 0.29 -0.75 4.49 4.04 1whcA6 SER 15 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 1whcA6 SER 15 HB3 0.04 0.02 0.00 -0.04 3.93 3.95 1whcA6 LEU 16 H 0.05 0.27 -0.22 -0.55 8.37 7.93 1whcA6 LEU 16 HA 0.18 0.03 0.38 -0.75 4.35 4.19 1whcA6 LEU 16 HB2 0.05 0.13 0.16 -0.04 1.64 1.94 1whcA6 LEU 16 HB3 0.15 -0.01 -0.02 -0.04 1.64 1.72 1whcA6 LEU 16 HG 0.00 0.06 0.10 -0.04 1.64 1.77 1whcA6 LEU 16 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 1whcA6 LEU 16 HD23 0.09 -0.04 0.02 -0.04 0.89 0.92 1whcA6 ILE 17 H 0.07 0.48 -0.19 -0.55 8.25 8.06 1whcA6 ILE 17 HA 0.09 0.16 0.39 -0.75 4.18 4.07 1whcA6 ILE 17 HB 0.03 0.00 0.17 -0.04 1.89 2.06 1whcA6 ILE 17 HG12 0.04 -0.03 -0.04 -0.04 1.49 1.42 1whcA6 ILE 17 HG13 0.04 0.12 0.01 -0.04 1.21 1.34 1whcA6 ILE 17 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 1whcA6 ILE 17 HD13 0.01 -0.09 -0.29 -0.04 0.88 0.47 1whcA6 GLU 18 H 0.04 0.71 -0.24 -0.55 8.60 8.56 1whcA6 GLU 18 HA 0.01 0.02 0.41 -0.75 4.29 3.97 1whcA6 GLU 18 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 1whcA6 GLU 18 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.92 1whcA6 GLU 18 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1whcA6 GLU 18 HG3 0.01 -0.26 -0.04 -0.04 2.34 2.01 1whcA6 MET 19 H 0.05 0.36 -0.07 -0.55 8.47 8.26 1whcA6 MET 19 HA -0.04 0.01 0.39 -0.75 4.52 4.13 1whcA6 MET 19 HB2 0.06 0.08 0.14 -0.04 2.15 2.39 1whcA6 MET 19 HB3 -0.11 -0.04 0.06 -0.04 2.03 1.89 1whcA6 MET 19 HG2 0.04 -0.02 0.01 -0.04 2.63 2.62 1whcA6 MET 19 HG3 0.12 -0.02 0.05 -0.04 2.56 2.66 1whcA6 MET 19 HE3 0.09 -0.04 -0.08 -0.04 2.10 2.02 1whcA6 GLY 20 H -0.02 0.23 -0.41 -0.55 8.43 7.69 1whcA6 GLY 20 HA2 -0.05 0.06 0.26 -0.51 4.01 3.76 1whcA6 GLY 20 HA3 -0.14 0.15 0.85 -0.51 4.01 4.36 1whcA6 PHE 21 H 0.09 0.15 0.06 -0.55 8.34 8.09 1whcA6 PHE 21 HA 0.02 0.23 0.74 -0.75 4.62 4.86 1whcA6 PHE 21 HB2 0.02 0.01 -0.17 -0.04 3.15 2.96 1whcA6 PHE 21 HB3 0.02 -0.05 -0.11 -0.04 3.06 2.88 1whcA6 PHE 21 HD2 0.03 0.00 0.00 -0.04 7.28 7.27 1whcA6 PHE 21 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 1whcA6 PHE 21 HZ 0.04 0.02 -0.07 -0.04 7.32 7.27 1whcA6 PRO 22 HA 0.07 0.14 0.56 -0.51 4.44 4.70 1whcA6 PRO 22 HB2 0.06 -0.12 0.00 -0.04 2.28 2.18 1whcA6 PRO 22 HB3 0.07 0.14 0.09 -0.04 2.02 2.28 1whcA6 PRO 22 HG2 0.10 -0.05 0.09 -0.04 2.03 2.13 1whcA6 PRO 22 HG3 0.12 0.16 0.08 -0.04 2.03 2.34 1whcA6 PRO 22 HD2 0.30 0.03 0.18 -0.04 3.68 4.16 1whcA6 PRO 22 HD3 0.30 0.30 0.23 -0.04 3.65 4.44 1whcA6 ARG 23 H 0.04 0.23 0.17 -0.55 8.46 8.35 1whcA6 ARG 23 HA 0.02 0.05 0.31 -0.75 4.34 3.96 1whcA6 ARG 23 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 1whcA6 ARG 23 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 1whcA6 ARG 23 HG2 -0.01 0.03 -0.10 -0.04 1.67 1.55 1whcA6 ARG 23 HG3 -0.01 -0.08 0.01 -0.04 1.67 1.56 1whcA6 ARG 23 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 1whcA6 ARG 23 HD3 -0.00 0.05 -0.01 -0.04 3.22 3.22 1whcA6 GLY 24 H 0.01 0.13 -0.11 -0.55 8.43 7.91 1whcA6 GLY 24 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 1whcA6 GLY 24 HA3 -0.01 0.12 0.27 -0.51 4.01 3.88 1whcA6 ARG 25 H 0.01 0.09 -0.36 -0.55 8.46 7.64 1whcA6 ARG 25 HA -0.04 0.10 0.40 -0.75 4.34 4.04 1whcA6 ARG 25 HB2 0.04 0.06 0.15 -0.04 1.90 2.10 1whcA6 ARG 25 HB3 -0.08 -0.02 -0.01 -0.04 1.80 1.65 1whcA6 ARG 25 HG2 0.12 0.00 0.01 -0.04 1.67 1.76 1whcA6 ARG 25 HG3 0.07 0.03 -0.04 -0.04 1.67 1.69 1whcA6 ARG 25 HD2 0.09 -0.01 0.01 -0.04 3.22 3.27 1whcA6 ARG 25 HD3 0.07 0.03 -0.03 -0.04 3.22 3.25 1whcA6 ALA 26 H -0.03 0.53 -0.01 -0.55 8.40 8.34 1whcA6 ALA 26 HA -0.13 -0.04 0.33 -0.75 4.34 3.75 1whcA6 ALA 26 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 1whcA6 GLU 27 H -0.06 0.90 -0.10 -0.55 8.60 8.79 1whcA6 GLU 27 HA -0.09 -0.08 0.35 -0.75 4.29 3.71 1whcA6 GLU 27 HB2 -0.05 0.16 -0.03 -0.04 2.09 2.12 1whcA6 GLU 27 HB3 -0.08 0.05 -0.03 -0.04 1.99 1.89 1whcA6 GLU 27 HG2 -0.06 -0.02 -0.01 -0.04 2.34 2.20 1whcA6 GLU 27 HG3 -0.04 -0.09 -0.02 -0.04 2.34 2.14 1whcA6 LYS 28 H -0.14 0.86 0.12 -0.55 8.42 8.71 1whcA6 LYS 28 HA -0.21 -0.06 0.41 -0.75 4.32 3.70 1whcA6 LYS 28 HB2 -0.13 -0.05 0.20 -0.04 1.87 1.85 1whcA6 LYS 28 HB3 -0.21 0.07 0.32 -0.04 1.79 1.93 1whcA6 LYS 28 HG2 -0.56 -0.05 -0.23 -0.04 1.46 0.58 1whcA6 LYS 28 HG3 -0.20 -0.06 0.06 -0.04 1.46 1.22 1whcA6 LYS 28 HD2 -0.03 0.05 0.04 -0.04 1.69 1.70 1whcA6 LYS 28 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1whcA6 LYS 28 HE2 0.25 -0.02 0.02 -0.04 2.99 3.20 1whcA6 LYS 28 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1whcA6 ALA 29 H -0.42 1.08 -0.06 -0.55 8.40 8.46 1whcA6 ALA 29 HA -1.44 -0.01 0.46 -0.75 4.34 2.60 1whcA6 ALA 29 HB3 -0.35 -0.00 0.07 -0.04 1.41 1.09 1whcA6 LEU 30 H -0.23 1.06 0.18 -0.55 8.37 8.83 1whcA6 LEU 30 HA -0.14 -0.13 0.41 -0.75 4.35 3.73 1whcA6 LEU 30 HB2 -0.12 0.21 0.21 -0.04 1.64 1.91 1whcA6 LEU 30 HB3 -0.09 -0.10 0.01 -0.04 1.64 1.42 1whcA6 LEU 30 HG -0.05 -0.14 -0.25 -0.04 1.64 1.16 1whcA6 LEU 30 HD13 -0.05 -0.05 0.01 -0.04 0.93 0.80 1whcA6 LEU 30 HD23 -0.08 -0.04 0.10 -0.04 0.89 0.82 1whcA6 ALA 31 H -0.25 0.58 -0.73 -0.55 8.40 7.45 1whcA6 ALA 31 HA -0.12 -0.04 0.56 -0.75 4.34 3.99 1whcA6 ALA 31 HB3 -0.15 0.01 0.08 -0.04 1.41 1.31 1whcA6 LEU 32 H -0.39 0.72 0.30 -0.55 8.37 8.46 1whcA6 LEU 32 HA -0.16 -0.01 0.37 -0.75 4.35 3.79 1whcA6 LEU 32 HB2 -0.96 0.01 0.26 -0.04 1.64 0.92 1whcA6 LEU 32 HB3 -0.33 -0.02 0.02 -0.04 1.64 1.26 1whcA6 LEU 32 HG -0.25 -0.01 0.10 -0.04 1.64 1.44 1whcA6 LEU 32 HD13 -0.63 -0.02 -0.03 -0.04 0.93 0.20 1whcA6 LEU 32 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 1whcA6 THR 33 H -0.34 0.61 -0.06 -0.55 8.28 7.94 1whcA6 THR 33 HA -0.02 0.01 0.33 -0.75 4.39 3.95 1whcA6 THR 33 HB -0.03 -0.12 -0.11 -0.04 4.32 4.02 1whcA6 THR 33 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 1whcA6 GLY 34 H -0.11 0.18 -0.28 -0.55 8.43 7.67 1whcA6 GLY 34 HA2 -0.06 0.11 0.30 -0.51 4.01 3.86 1whcA6 GLY 34 HA3 -0.03 0.14 0.89 -0.51 4.01 4.49 1whcA6 ASN 35 H -0.08 0.75 0.35 -0.55 8.53 9.01 1whcA6 ASN 35 HA -0.05 -0.07 0.41 -0.75 4.76 4.30 1whcA6 ASN 35 HB2 -0.03 0.16 0.08 -0.04 2.88 3.04 1whcA6 ASN 35 HB3 -0.03 -0.12 0.15 -0.04 2.79 2.75 1whcA6 ASN 35 HD21 -0.06 -0.13 -0.00 -0.04 7.03 6.80 1whcA6 ASN 35 HD22 -0.07 -0.03 -0.15 -0.04 7.74 7.45 1whcA6 GLN 36 H -0.03 0.01 -0.22 -0.55 8.47 7.68 1whcA6 GLN 36 HA -0.01 0.27 0.70 -0.75 4.36 4.56 1whcA6 GLN 36 HB2 -0.00 -0.11 -0.07 -0.04 2.15 1.92 1whcA6 GLN 36 HB3 -0.00 -0.03 -0.03 -0.04 2.02 1.92 1whcA6 GLN 36 HG2 -0.02 0.14 -0.45 -0.04 2.40 2.04 1whcA6 GLN 36 HG3 -0.00 0.09 -0.16 -0.04 2.39 2.28 1whcA6 GLN 36 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 1whcA6 GLN 36 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 1whcA6 GLY 37 H -0.02 0.16 0.07 -0.55 8.43 8.10 1whcA6 GLY 37 HA2 -0.01 0.10 0.23 -0.51 4.01 3.82 1whcA6 GLY 37 HA3 0.00 0.12 0.49 -0.51 4.01 4.11 1whcA6 ILE 38 H 0.01 0.21 0.14 -0.55 8.25 8.05 1whcA6 ILE 38 HA 0.01 0.17 0.64 -0.75 4.18 4.24 1whcA6 ILE 38 HB 0.02 -0.00 0.20 -0.04 1.89 2.06 1whcA6 ILE 38 HG12 0.01 -0.04 0.06 -0.04 1.49 1.48 1whcA6 ILE 38 HG13 0.02 0.06 0.06 -0.04 1.21 1.32 1whcA6 ILE 38 HG23 0.05 0.00 -0.09 -0.04 0.93 0.85 1whcA6 ILE 38 HD13 0.02 -0.08 0.14 -0.04 0.88 0.92 1whcA6 GLU 39 H 0.02 0.14 0.07 -0.55 8.60 8.29 1whcA6 GLU 39 HA 0.04 0.09 0.30 -0.75 4.29 3.97 1whcA6 GLU 39 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1whcA6 GLU 39 HB3 0.03 0.11 -0.06 -0.04 1.99 2.02 1whcA6 GLU 39 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 1whcA6 GLU 39 HG3 0.02 0.02 0.05 -0.04 2.34 2.40 1whcA6 ALA 40 H 0.02 0.04 -0.41 -0.55 8.40 7.51 1whcA6 ALA 40 HA 0.05 0.09 0.28 -0.75 4.34 4.01 1whcA6 ALA 40 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 1whcA6 ALA 41 H 0.01 0.17 -0.41 -0.55 8.40 7.63 1whcA6 ALA 41 HA 0.01 0.02 0.35 -0.75 4.34 3.95 1whcA6 ALA 41 HB3 -0.04 0.03 0.21 -0.04 1.41 1.57 1whcA6 MET 42 H 0.03 0.58 0.05 -0.55 8.47 8.59 1whcA6 MET 42 HA 0.00 -0.04 0.31 -0.75 4.52 4.03 1whcA6 MET 42 HB2 0.06 0.10 0.07 -0.04 2.15 2.34 1whcA6 MET 42 HB3 0.08 0.01 -0.06 -0.04 2.03 2.01 1whcA6 MET 42 HG2 0.08 -0.03 0.03 -0.04 2.63 2.67 1whcA6 MET 42 HG3 0.07 -0.08 -0.09 -0.04 2.56 2.42 1whcA6 MET 42 HE3 0.07 -0.00 -0.05 -0.04 2.10 2.07 1whcA6 ASP 43 H 0.07 0.61 -0.37 -0.55 8.40 8.17 1whcA6 ASP 43 HA 0.06 -0.05 0.30 -0.75 4.63 4.19 1whcA6 ASP 43 HB2 0.06 0.05 0.10 -0.04 2.71 2.88 1whcA6 ASP 43 HB3 0.11 0.15 0.08 -0.04 2.70 3.00 1whcA6 TRP 44 H 0.25 0.55 -0.09 -0.55 7.97 8.13 1whcA6 TRP 44 HA 0.10 0.00 0.36 -0.75 4.62 4.33 1whcA6 TRP 44 HB2 -0.04 0.02 0.17 -0.04 3.23 3.33 1whcA6 TRP 44 HB3 -0.10 -0.02 0.21 -0.04 3.23 3.28 1whcA6 TRP 44 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 1whcA6 TRP 44 HE1 -0.18 0.01 -0.03 -0.04 10.20 9.96 1whcA6 TRP 44 HE3 -0.20 -0.02 -0.18 -0.04 7.59 7.15 1whcA6 TRP 44 HZ2 -0.39 0.01 -0.03 -0.04 7.44 6.99 1whcA6 TRP 44 HZ3 -0.18 -0.03 -0.05 -0.04 7.13 6.83 1whcA6 TRP 44 HH2 -0.19 0.00 -0.02 -0.04 7.19 6.94 1whcA6 LEU 45 H 0.35 0.28 -0.06 -0.55 8.37 8.39 1whcA6 LEU 45 HA 0.13 0.00 0.28 -0.75 4.35 4.01 1whcA6 LEU 45 HB2 -0.07 0.06 0.11 -0.04 1.64 1.69 1whcA6 LEU 45 HB3 -0.14 0.01 -0.04 -0.04 1.64 1.43 1whcA6 LEU 45 HG 0.25 -0.01 -0.03 -0.04 1.64 1.81 1whcA6 LEU 45 HD13 -0.45 -0.02 -0.10 -0.04 0.93 0.31 1whcA6 LEU 45 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1whcA6 MET 46 H 0.05 0.98 -0.07 -0.55 8.47 8.88 1whcA6 MET 46 HA 0.03 -0.02 0.36 -0.75 4.52 4.14 1whcA6 MET 46 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 1whcA6 MET 46 HB3 0.02 -0.05 -0.02 -0.04 2.03 1.94 1whcA6 MET 46 HG2 0.07 0.03 -0.03 -0.04 2.63 2.67 1whcA6 MET 46 HG3 0.06 -0.08 -0.11 -0.04 2.56 2.39 1whcA6 MET 46 HE3 0.18 -0.01 -0.05 -0.04 2.10 2.18 1whcA6 GLU 47 H -0.02 1.05 0.08 -0.55 8.60 9.16 1whcA6 GLU 47 HA -0.09 -0.03 0.47 -0.75 4.29 3.88 1whcA6 GLU 47 HB2 -0.04 0.13 0.16 -0.04 2.09 2.30 1whcA6 GLU 47 HB3 -0.14 -0.00 0.03 -0.04 1.99 1.84 1whcA6 GLU 47 HG2 -0.09 -0.03 0.13 -0.04 2.34 2.31 1whcA6 GLU 47 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 1whcA6 HIS 48 H -0.14 0.43 -0.72 -0.55 8.41 7.44 1whcA6 HIS 48 HA -0.38 0.09 0.82 -0.75 4.63 4.41 1whcA6 HIS 48 HB2 -0.92 0.09 -0.02 -0.04 3.26 2.38 1whcA6 HIS 48 HB3 -0.70 -0.16 0.14 -0.04 3.20 2.44 1whcA6 HIS 48 HD2 -1.24 0.10 -0.08 -0.04 6.97 5.70 1whcA6 HIS 48 HE1 -0.14 -0.02 -0.03 -0.04 7.75 7.51 1whcA6 GLU 49 H -0.09 0.52 -0.28 -0.55 8.60 8.20 1whcA6 GLU 49 HA -0.00 0.00 0.39 -0.75 4.29 3.93 1whcA6 GLU 49 HB2 0.00 -0.10 0.13 -0.04 2.09 2.08 1whcA6 GLU 49 HB3 -0.01 0.20 0.27 -0.04 1.99 2.41 1whcA6 GLU 49 HG2 -0.04 0.06 0.07 -0.04 2.34 2.39 1whcA6 GLU 49 HG3 -0.06 -0.11 -0.09 -0.04 2.34 2.03 1whcA6 ASP 50 H -0.12 0.11 -0.62 -0.55 8.40 7.23 1whcA6 ASP 50 HA -0.04 0.20 0.78 -0.75 4.63 4.82 1whcA6 ASP 50 HB2 -0.07 -0.03 -0.01 -0.04 2.71 2.55 1whcA6 ASP 50 HB3 -0.11 0.01 0.00 -0.04 2.70 2.56 1whcA6 ASP 51 H -0.06 0.69 -0.38 -0.55 8.40 8.10 1whcA6 ASP 51 HA -0.06 0.00 0.33 -0.75 4.63 4.15 1whcA6 ASP 51 HB2 0.06 -0.23 -0.08 -0.04 2.71 2.41 1whcA6 ASP 51 HB3 -0.01 0.03 0.15 -0.04 2.70 2.82 1whcA6 PRO 52 HA 0.00 0.18 0.57 -0.51 4.44 4.67 1whcA6 PRO 52 HB2 0.02 0.01 0.00 -0.04 2.28 2.26 1whcA6 PRO 52 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1whcA6 PRO 52 HG2 0.03 -0.00 0.08 -0.04 2.03 2.11 1whcA6 PRO 52 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1whcA6 PRO 52 HD2 0.05 0.02 0.15 -0.04 3.68 3.85 1whcA6 PRO 52 HD3 -0.04 0.20 0.20 -0.04 3.65 3.97 1whcA6 ASP 53 H 0.05 0.16 -0.13 -0.55 8.40 7.93 1whcA6 ASP 53 HA 0.04 0.20 0.63 -0.75 4.63 4.74 1whcA6 ASP 53 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 1whcA6 ASP 53 HB3 0.04 -0.09 0.09 -0.04 2.70 2.70 1whcA6 VAL 54 H 0.07 0.28 -0.14 -0.55 8.24 7.90 1whcA6 VAL 54 HA 0.17 0.12 0.50 -0.75 4.13 4.17 1whcA6 VAL 54 HB 0.12 0.05 0.03 -0.04 2.12 2.28 1whcA6 VAL 54 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 1whcA6 VAL 54 HG23 0.27 -0.01 0.03 -0.04 0.95 1.19 1whcA6 ASP 55 H 0.06 0.07 -0.35 -0.55 8.40 7.62 1whcA6 ASP 55 HA 0.04 0.16 0.64 -0.75 4.63 4.72 1whcA6 ASP 55 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1whcA6 ASP 55 HB3 0.05 -0.02 -0.16 -0.04 2.70 2.53 1whcA6 GLU 56 H 0.04 0.16 -0.18 -0.55 8.60 8.07 1whcA6 GLU 56 HA 0.03 0.06 0.30 -0.75 4.29 3.93 1whcA6 GLU 56 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 1whcA6 GLU 56 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 1whcA6 GLU 56 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 1whcA6 GLU 56 HG3 0.02 -0.08 -0.28 -0.04 2.34 1.96 1whcA6 PRO 57 HA 0.02 0.04 0.58 -0.51 4.44 4.57 1whcA6 PRO 57 HB2 0.01 0.10 -0.01 -0.04 2.28 2.33 1whcA6 PRO 57 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1whcA6 PRO 57 HG2 0.01 0.00 0.12 -0.04 2.03 2.12 1whcA6 PRO 57 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1whcA6 PRO 57 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1whcA6 PRO 57 HD3 0.02 0.10 0.21 -0.04 3.65 3.94 1whcA6 LEU 58 H 0.01 0.15 0.19 -0.55 8.37 8.17 1whcA6 LEU 58 HA 0.01 0.20 0.82 -0.75 4.35 4.63 1whcA6 LEU 58 HB2 0.01 -0.03 0.13 -0.04 1.64 1.70 1whcA6 LEU 58 HB3 0.01 0.04 -0.13 -0.04 1.64 1.51 1whcA6 LEU 58 HG 0.01 0.00 0.03 -0.04 1.64 1.65 1whcA6 LEU 58 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 1whcA6 LEU 58 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1whcA6 SER 59 H 0.01 0.15 -0.06 -0.55 8.46 8.02 1whcA6 SER 59 HA 0.01 0.09 0.71 -0.75 4.49 4.54 1whcA6 SER 59 HB2 0.01 -0.08 0.03 -0.04 3.95 3.87 1whcA6 SER 59 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1whcA6 GLY 60 H 0.01 0.08 -0.04 -0.55 8.43 7.93 1whcA6 GLY 60 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 1whcA6 GLY 60 HA3 0.01 0.15 0.41 -0.51 4.01 4.06 1whcA6 PRO 61 HA 0.01 0.12 0.50 -0.51 4.44 4.56 1whcA6 PRO 61 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1whcA6 PRO 61 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1whcA6 PRO 61 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1whcA6 PRO 61 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 1whcA6 PRO 61 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1whcA6 PRO 61 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 1whcA6 SER 62 H 0.01 0.07 0.02 -0.55 8.46 8.01 1whcA6 SER 62 HA 0.01 0.05 0.55 -0.75 4.49 4.34 1whcA6 SER 62 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1whcA6 SER 62 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 1whcA6 SER 63 H 0.01 0.07 0.17 -0.55 8.46 8.17 1whcA6 SER 63 HA 0.01 0.09 0.32 -0.75 4.49 4.16 1whcA6 SER 63 HB2 0.01 0.03 0.15 -0.04 3.95 4.11 1whcA6 SER 63 HB3 0.01 -0.03 0.05 -0.04 3.93 3.93 1whcA6 GLY 64 H 0.01 0.13 0.10 -0.55 8.43 8.13 1whcA6 GLY 64 HA2 0.01 0.00 0.21 -0.51 4.01 3.72 1whcA6 GLY 64 HA3 0.01 0.11 0.34 -0.51 4.01 3.96