============================================================================= 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 7.881 -0.762 -8.642 -99.200 -91.000 TRP 44 1.040 0.349 -9.352 -6.714 -99.200 -91.000 TRP6 44 1.020 -0.111 -7.138 -6.083 -99.200 -91.000 HIS 48 0.900 -2.596 -7.103 -8.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whcA4 GLY 1 HA2 0.00 -0.02 0.11 -0.51 4.01 3.59 1whcA4 GLY 1 HA3 0.00 -0.11 0.18 -0.51 4.01 3.57 1whcA4 SER 2 H 0.00 0.18 0.02 -0.55 8.46 8.12 1whcA4 SER 2 HA 0.00 0.05 0.33 -0.75 4.49 4.12 1whcA4 SER 2 HB2 0.00 0.02 -0.53 -0.04 3.95 3.41 1whcA4 SER 2 HB3 0.00 0.05 -0.22 -0.04 3.93 3.73 1whcA4 SER 3 H 0.00 0.15 0.08 -0.55 8.46 8.14 1whcA4 SER 3 HA 0.00 -0.03 0.36 -0.75 4.49 4.06 1whcA4 SER 3 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 1whcA4 SER 3 HB3 0.00 0.02 0.03 -0.04 3.93 3.95 1whcA4 GLY 4 H 0.00 0.01 0.23 -0.55 8.43 8.13 1whcA4 GLY 4 HA2 0.00 -0.07 0.29 -0.51 4.01 3.73 1whcA4 GLY 4 HA3 0.00 0.17 0.84 -0.51 4.01 4.52 1whcA4 SER 5 H 0.01 0.04 0.08 -0.55 8.46 8.03 1whcA4 SER 5 HA 0.01 0.17 0.79 -0.75 4.49 4.70 1whcA4 SER 5 HB2 0.01 -0.04 0.08 -0.04 3.95 3.95 1whcA4 SER 5 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 1whcA4 SER 6 H 0.01 0.11 0.10 -0.55 8.46 8.13 1whcA4 SER 6 HA 0.01 -0.03 0.36 -0.75 4.49 4.08 1whcA4 SER 6 HB2 0.02 0.15 -0.01 -0.04 3.95 4.07 1whcA4 SER 6 HB3 0.02 0.03 0.09 -0.04 3.93 4.02 1whcA4 GLY 7 H 0.01 0.02 -0.03 -0.55 8.43 7.87 1whcA4 GLY 7 HA2 0.00 -0.06 0.28 -0.51 4.01 3.73 1whcA4 GLY 7 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1whcA4 ALA 8 H 0.01 0.01 -0.29 -0.55 8.40 7.58 1whcA4 ALA 8 HA 0.01 -0.09 0.21 -0.75 4.34 3.72 1whcA4 ALA 8 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.27 1whcA4 GLU 9 H 0.01 0.10 0.00 -0.55 8.60 8.16 1whcA4 GLU 9 HA 0.01 0.19 0.71 -0.75 4.29 4.45 1whcA4 GLU 9 HB2 0.01 -0.15 -0.08 -0.04 2.09 1.82 1whcA4 GLU 9 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1whcA4 GLU 9 HG2 0.01 -0.13 -0.03 -0.04 2.34 2.15 1whcA4 GLU 9 HG3 0.01 0.35 0.17 -0.04 2.34 2.83 1whcA4 LEU 10 H 0.01 0.17 0.06 -0.55 8.37 8.06 1whcA4 LEU 10 HA 0.00 0.16 0.62 -0.75 4.35 4.38 1whcA4 LEU 10 HB2 0.01 -0.13 0.17 -0.04 1.64 1.65 1whcA4 LEU 10 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 1whcA4 LEU 10 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1whcA4 LEU 10 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1whcA4 LEU 10 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1whcA4 THR 11 H 0.01 0.08 0.16 -0.55 8.28 7.98 1whcA4 THR 11 HA -0.00 0.29 0.51 -0.75 4.39 4.44 1whcA4 THR 11 HB -0.01 -0.06 0.17 -0.04 4.32 4.39 1whcA4 THR 11 HG23 -0.00 0.05 -0.21 -0.04 1.22 1.02 1whcA4 ALA 12 H -0.01 0.27 0.12 -0.55 8.40 8.23 1whcA4 ALA 12 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1whcA4 ALA 12 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.37 1whcA4 LEU 13 H -0.01 0.04 -0.17 -0.55 8.37 7.69 1whcA4 LEU 13 HA -0.01 0.16 0.47 -0.75 4.35 4.21 1whcA4 LEU 13 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 1whcA4 LEU 13 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1whcA4 LEU 13 HG -0.02 0.06 -0.04 -0.04 1.64 1.59 1whcA4 LEU 13 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.77 1whcA4 LEU 13 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.65 1whcA4 GLU 14 H 0.00 0.06 -0.07 -0.55 8.60 8.04 1whcA4 GLU 14 HA 0.02 0.10 0.30 -0.75 4.29 3.95 1whcA4 GLU 14 HB2 0.01 -0.24 0.14 -0.04 2.09 1.96 1whcA4 GLU 14 HB3 0.01 0.13 -0.00 -0.04 1.99 2.09 1whcA4 GLU 14 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1whcA4 GLU 14 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 1whcA4 SER 15 H 0.02 0.36 -0.28 -0.55 8.46 8.01 1whcA4 SER 15 HA 0.03 0.12 0.35 -0.75 4.49 4.23 1whcA4 SER 15 HB2 0.02 -0.00 0.14 -0.04 3.95 4.07 1whcA4 SER 15 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.91 1whcA4 LEU 16 H 0.04 0.32 -0.23 -0.55 8.37 7.96 1whcA4 LEU 16 HA 0.18 0.00 0.39 -0.75 4.35 4.16 1whcA4 LEU 16 HB2 0.04 0.14 0.22 -0.04 1.64 1.99 1whcA4 LEU 16 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 1whcA4 LEU 16 HG 0.00 0.33 0.21 -0.04 1.64 2.14 1whcA4 LEU 16 HD13 -0.10 -0.03 0.06 -0.04 0.93 0.82 1whcA4 LEU 16 HD23 0.04 -0.02 0.05 -0.04 0.89 0.93 1whcA4 ILE 17 H 0.08 0.45 -0.11 -0.55 8.25 8.11 1whcA4 ILE 17 HA 0.14 0.09 0.41 -0.75 4.18 4.07 1whcA4 ILE 17 HB 0.04 0.10 0.15 -0.04 1.89 2.15 1whcA4 ILE 17 HG12 0.06 0.01 -0.14 -0.04 1.49 1.39 1whcA4 ILE 17 HG13 0.06 0.04 -0.06 -0.04 1.21 1.21 1whcA4 ILE 17 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.87 1whcA4 ILE 17 HD13 0.02 -0.07 -0.13 -0.04 0.88 0.66 1whcA4 GLU 18 H 0.06 0.63 -0.24 -0.55 8.60 8.50 1whcA4 GLU 18 HA 0.02 -0.06 0.35 -0.75 4.29 3.85 1whcA4 GLU 18 HB2 0.03 -0.01 0.23 -0.04 2.09 2.30 1whcA4 GLU 18 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 1whcA4 GLU 18 HG2 0.01 -0.08 0.08 -0.04 2.34 2.30 1whcA4 GLU 18 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1whcA4 MET 19 H 0.08 0.44 -0.13 -0.55 8.47 8.31 1whcA4 MET 19 HA -0.03 -0.01 0.39 -0.75 4.52 4.11 1whcA4 MET 19 HB2 0.15 0.17 0.15 -0.04 2.15 2.58 1whcA4 MET 19 HB3 -0.14 -0.07 0.04 -0.04 2.03 1.82 1whcA4 MET 19 HG2 0.06 -0.05 0.04 -0.04 2.63 2.64 1whcA4 MET 19 HG3 0.07 0.04 0.06 -0.04 2.56 2.69 1whcA4 MET 19 HE3 0.08 -0.03 -0.11 -0.04 2.10 2.00 1whcA4 GLY 20 H -0.03 0.42 -0.38 -0.55 8.43 7.89 1whcA4 GLY 20 HA2 -0.06 0.02 0.28 -0.51 4.01 3.74 1whcA4 GLY 20 HA3 -0.16 0.11 0.88 -0.51 4.01 4.34 1whcA4 PHE 21 H 0.09 0.13 0.14 -0.55 8.34 8.15 1whcA4 PHE 21 HA 0.03 0.22 0.74 -0.75 4.62 4.86 1whcA4 PHE 21 HB2 0.02 -0.00 -0.28 -0.04 3.15 2.84 1whcA4 PHE 21 HB3 0.03 -0.05 -0.11 -0.04 3.06 2.89 1whcA4 PHE 21 HD2 0.03 0.08 -0.01 -0.04 7.28 7.35 1whcA4 PHE 21 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 1whcA4 PHE 21 HZ 0.04 0.00 -0.06 -0.04 7.32 7.25 1whcA4 PRO 22 HA 0.07 0.13 0.55 -0.51 4.44 4.68 1whcA4 PRO 22 HB2 0.07 -0.14 -0.02 -0.04 2.28 2.15 1whcA4 PRO 22 HB3 0.07 0.14 0.08 -0.04 2.02 2.26 1whcA4 PRO 22 HG2 0.12 -0.06 0.08 -0.04 2.03 2.13 1whcA4 PRO 22 HG3 0.12 0.16 0.07 -0.04 2.03 2.33 1whcA4 PRO 22 HD2 0.32 0.03 0.18 -0.04 3.68 4.17 1whcA4 PRO 22 HD3 0.25 0.30 0.23 -0.04 3.65 4.40 1whcA4 ARG 23 H 0.04 0.22 0.16 -0.55 8.46 8.33 1whcA4 ARG 23 HA 0.02 0.06 0.30 -0.75 4.34 3.97 1whcA4 ARG 23 HB2 0.02 0.08 0.15 -0.04 1.90 2.12 1whcA4 ARG 23 HB3 0.01 -0.03 0.11 -0.04 1.80 1.85 1whcA4 ARG 23 HG2 -0.00 0.03 -0.10 -0.04 1.67 1.55 1whcA4 ARG 23 HG3 0.00 -0.07 -0.00 -0.04 1.67 1.56 1whcA4 ARG 23 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 1whcA4 ARG 23 HD3 0.00 0.04 -0.02 -0.04 3.22 3.21 1whcA4 GLY 24 H 0.01 0.13 -0.08 -0.55 8.43 7.95 1whcA4 GLY 24 HA2 -0.02 0.05 0.30 -0.51 4.01 3.84 1whcA4 GLY 24 HA3 0.01 0.11 0.25 -0.51 4.01 3.87 1whcA4 ARG 25 H 0.03 0.06 -0.38 -0.55 8.46 7.62 1whcA4 ARG 25 HA 0.00 0.07 0.35 -0.75 4.34 4.01 1whcA4 ARG 25 HB2 0.08 0.11 0.14 -0.04 1.90 2.19 1whcA4 ARG 25 HB3 0.05 -0.01 -0.02 -0.04 1.80 1.78 1whcA4 ARG 25 HG2 0.14 0.02 0.02 -0.04 1.67 1.81 1whcA4 ARG 25 HG3 0.10 -0.02 -0.00 -0.04 1.67 1.71 1whcA4 ARG 25 HD2 0.14 0.02 -0.01 -0.04 3.22 3.33 1whcA4 ARG 25 HD3 0.17 0.01 0.01 -0.04 3.22 3.37 1whcA4 ALA 26 H -0.00 0.57 0.00 -0.55 8.40 8.42 1whcA4 ALA 26 HA -0.12 -0.04 0.33 -0.75 4.34 3.75 1whcA4 ALA 26 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 1whcA4 GLU 27 H -0.05 0.76 -0.09 -0.55 8.60 8.67 1whcA4 GLU 27 HA -0.08 -0.10 0.31 -0.75 4.29 3.66 1whcA4 GLU 27 HB2 -0.06 0.14 0.02 -0.04 2.09 2.15 1whcA4 GLU 27 HB3 -0.07 -0.02 -0.04 -0.04 1.99 1.82 1whcA4 GLU 27 HG2 -0.04 -0.12 -0.00 -0.04 2.34 2.14 1whcA4 GLU 27 HG3 -0.03 -0.05 -0.14 -0.04 2.34 2.09 1whcA4 LYS 28 H -0.14 0.81 -0.05 -0.55 8.42 8.49 1whcA4 LYS 28 HA -0.22 -0.05 0.43 -0.75 4.32 3.73 1whcA4 LYS 28 HB2 -0.14 -0.04 0.13 -0.04 1.87 1.78 1whcA4 LYS 28 HB3 -0.21 0.09 0.30 -0.04 1.79 1.93 1whcA4 LYS 28 HG2 -0.80 -0.01 -0.24 -0.04 1.46 0.37 1whcA4 LYS 28 HG3 -0.31 -0.06 0.01 -0.04 1.46 1.06 1whcA4 LYS 28 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1whcA4 LYS 28 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.61 1whcA4 LYS 28 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 1whcA4 LYS 28 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.87 1whcA4 ALA 29 H -0.40 0.96 0.09 -0.55 8.40 8.51 1whcA4 ALA 29 HA -1.28 0.00 0.40 -0.75 4.34 2.70 1whcA4 ALA 29 HB3 -0.19 -0.01 0.04 -0.04 1.41 1.20 1whcA4 LEU 30 H -0.20 0.98 0.11 -0.55 8.37 8.72 1whcA4 LEU 30 HA -0.12 -0.09 0.33 -0.75 4.35 3.72 1whcA4 LEU 30 HB2 -0.11 0.22 0.07 -0.04 1.64 1.77 1whcA4 LEU 30 HB3 -0.09 -0.03 -0.05 -0.04 1.64 1.42 1whcA4 LEU 30 HG -0.05 -0.14 -0.20 -0.04 1.64 1.21 1whcA4 LEU 30 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1whcA4 LEU 30 HD23 -0.07 0.05 -0.06 -0.04 0.89 0.76 1whcA4 ALA 31 H -0.19 0.78 -0.20 -0.55 8.40 8.24 1whcA4 ALA 31 HA -0.11 -0.08 0.38 -0.75 4.34 3.78 1whcA4 ALA 31 HB3 -0.14 0.07 0.13 -0.04 1.41 1.43 1whcA4 LEU 32 H -0.37 0.88 0.14 -0.55 8.37 8.47 1whcA4 LEU 32 HA -0.21 -0.05 0.42 -0.75 4.35 3.76 1whcA4 LEU 32 HB2 -0.92 0.09 0.27 -0.04 1.64 1.03 1whcA4 LEU 32 HB3 -0.56 -0.07 0.04 -0.04 1.64 1.01 1whcA4 LEU 32 HG -0.37 -0.01 0.09 -0.04 1.64 1.30 1whcA4 LEU 32 HD13 -1.20 -0.03 -0.18 -0.04 0.93 -0.52 1whcA4 LEU 32 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.82 1whcA4 THR 33 H -0.23 0.74 -0.33 -0.55 8.28 7.91 1whcA4 THR 33 HA -0.05 0.12 0.63 -0.75 4.39 4.34 1whcA4 THR 33 HB -0.02 -0.08 -0.03 -0.04 4.32 4.15 1whcA4 THR 33 HG23 -0.09 0.05 -0.18 -0.04 1.22 0.96 1whcA4 GLY 34 H -0.09 0.58 -0.60 -0.55 8.43 7.77 1whcA4 GLY 34 HA2 -0.06 0.03 0.34 -0.51 4.01 3.82 1whcA4 GLY 34 HA3 -0.04 -0.06 0.31 -0.51 4.01 3.71 1whcA4 ASN 35 H -0.08 0.85 -0.28 -0.55 8.53 8.48 1whcA4 ASN 35 HA -0.06 -0.13 0.23 -0.75 4.76 4.05 1whcA4 ASN 35 HB2 -0.03 0.14 0.01 -0.04 2.88 2.95 1whcA4 ASN 35 HB3 -0.04 -0.13 0.05 -0.04 2.79 2.63 1whcA4 ASN 35 HD21 -0.05 -0.10 -0.11 -0.04 7.03 6.72 1whcA4 ASN 35 HD22 -0.06 0.00 -0.14 -0.04 7.74 7.50 1whcA4 GLN 36 H -0.04 0.17 -0.02 -0.55 8.47 8.04 1whcA4 GLN 36 HA -0.02 0.21 0.69 -0.75 4.36 4.49 1whcA4 GLN 36 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.17 1whcA4 GLN 36 HB3 -0.00 -0.14 -0.02 -0.04 2.02 1.82 1whcA4 GLN 36 HG2 -0.01 0.10 -0.05 -0.04 2.40 2.40 1whcA4 GLN 36 HG3 -0.01 0.13 -0.06 -0.04 2.39 2.41 1whcA4 GLN 36 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1whcA4 GLN 36 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.60 1whcA4 GLY 37 H -0.02 0.20 0.11 -0.55 8.43 8.17 1whcA4 GLY 37 HA2 -0.01 0.10 0.25 -0.51 4.01 3.85 1whcA4 GLY 37 HA3 -0.00 0.09 0.47 -0.51 4.01 4.05 1whcA4 ILE 38 H 0.00 0.21 0.14 -0.55 8.25 8.05 1whcA4 ILE 38 HA -0.00 0.15 0.52 -0.75 4.18 4.10 1whcA4 ILE 38 HB 0.02 -0.04 0.20 -0.04 1.89 2.03 1whcA4 ILE 38 HG12 0.01 -0.09 0.09 -0.04 1.49 1.46 1whcA4 ILE 38 HG13 0.02 0.09 0.05 -0.04 1.21 1.33 1whcA4 ILE 38 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 1whcA4 ILE 38 HD13 0.02 0.00 0.10 -0.04 0.88 0.97 1whcA4 GLU 39 H 0.01 0.14 0.04 -0.55 8.60 8.25 1whcA4 GLU 39 HA 0.02 0.09 0.33 -0.75 4.29 3.98 1whcA4 GLU 39 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 1whcA4 GLU 39 HB3 0.02 0.09 -0.05 -0.04 1.99 2.01 1whcA4 GLU 39 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 1whcA4 GLU 39 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1whcA4 ALA 40 H 0.01 0.04 -0.34 -0.55 8.40 7.57 1whcA4 ALA 40 HA 0.03 0.08 0.25 -0.75 4.34 3.95 1whcA4 ALA 40 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1whcA4 ALA 41 H -0.01 0.34 -0.37 -0.55 8.40 7.81 1whcA4 ALA 41 HA -0.02 0.06 0.32 -0.75 4.34 3.95 1whcA4 ALA 41 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 1whcA4 MET 42 H -0.01 0.72 0.13 -0.55 8.47 8.76 1whcA4 MET 42 HA -0.09 -0.06 0.35 -0.75 4.52 3.96 1whcA4 MET 42 HB2 0.02 0.02 0.17 -0.04 2.15 2.32 1whcA4 MET 42 HB3 0.03 0.00 -0.05 -0.04 2.03 1.97 1whcA4 MET 42 HG2 -0.11 -0.04 0.05 -0.04 2.63 2.49 1whcA4 MET 42 HG3 0.03 -0.03 -0.05 -0.04 2.56 2.46 1whcA4 MET 42 HE3 0.12 -0.00 -0.04 -0.04 2.10 2.14 1whcA4 ASP 43 H 0.05 0.93 -0.18 -0.55 8.40 8.66 1whcA4 ASP 43 HA 0.04 -0.05 0.27 -0.75 4.63 4.14 1whcA4 ASP 43 HB2 0.06 0.19 0.05 -0.04 2.71 2.98 1whcA4 ASP 43 HB3 0.08 0.02 -0.09 -0.04 2.70 2.67 1whcA4 TRP 44 H 0.22 0.55 -0.30 -0.55 7.97 7.90 1whcA4 TRP 44 HA 0.03 0.02 0.45 -0.75 4.62 4.38 1whcA4 TRP 44 HB2 -0.05 0.03 0.13 -0.04 3.23 3.30 1whcA4 TRP 44 HB3 -0.10 0.03 0.22 -0.04 3.23 3.34 1whcA4 TRP 44 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 1whcA4 TRP 44 HE1 -0.11 0.01 -0.02 -0.04 10.20 10.03 1whcA4 TRP 44 HE3 -0.19 -0.01 -0.17 -0.04 7.59 7.18 1whcA4 TRP 44 HZ2 -0.44 0.01 -0.04 -0.04 7.44 6.93 1whcA4 TRP 44 HZ3 -0.18 -0.04 -0.05 -0.04 7.13 6.82 1whcA4 TRP 44 HH2 -0.24 -0.00 -0.02 -0.04 7.19 6.88 1whcA4 LEU 45 H 0.31 0.36 0.05 -0.55 8.37 8.54 1whcA4 LEU 45 HA 0.11 -0.02 0.31 -0.75 4.35 4.00 1whcA4 LEU 45 HB2 -0.10 0.05 0.14 -0.04 1.64 1.69 1whcA4 LEU 45 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.49 1whcA4 LEU 45 HG 0.20 0.04 -0.04 -0.04 1.64 1.80 1whcA4 LEU 45 HD13 -0.49 -0.02 -0.09 -0.04 0.93 0.28 1whcA4 LEU 45 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1whcA4 MET 46 H 0.02 1.02 -0.11 -0.55 8.47 8.86 1whcA4 MET 46 HA 0.03 -0.03 0.33 -0.75 4.52 4.09 1whcA4 MET 46 HB2 0.02 0.17 0.02 -0.04 2.15 2.32 1whcA4 MET 46 HB3 0.01 -0.04 -0.03 -0.04 2.03 1.93 1whcA4 MET 46 HG2 0.05 -0.01 -0.08 -0.04 2.63 2.55 1whcA4 MET 46 HG3 0.04 -0.07 -0.13 -0.04 2.56 2.37 1whcA4 MET 46 HE3 0.15 -0.01 -0.06 -0.04 2.10 2.14 1whcA4 GLU 47 H -0.07 0.51 -0.40 -0.55 8.60 8.09 1whcA4 GLU 47 HA -0.11 0.02 0.57 -0.75 4.29 4.01 1whcA4 GLU 47 HB2 -0.09 0.21 0.27 -0.04 2.09 2.43 1whcA4 GLU 47 HB3 -0.22 -0.05 0.05 -0.04 1.99 1.73 1whcA4 GLU 47 HG2 -0.10 -0.03 0.10 -0.04 2.34 2.27 1whcA4 GLU 47 HG3 -0.07 -0.03 0.04 -0.04 2.34 2.24 1whcA4 HIS 48 H -0.19 0.53 -0.11 -0.55 8.41 8.09 1whcA4 HIS 48 HA -0.31 0.14 0.85 -0.75 4.63 4.56 1whcA4 HIS 48 HB2 -0.80 0.03 0.07 -0.04 3.26 2.52 1whcA4 HIS 48 HB3 -0.41 -0.14 0.19 -0.04 3.20 2.80 1whcA4 HIS 48 HD2 -1.27 0.18 -0.12 -0.04 6.97 5.72 1whcA4 HIS 48 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.63 1whcA4 GLU 49 H -0.07 0.31 -0.47 -0.55 8.60 7.82 1whcA4 GLU 49 HA 0.04 -0.01 0.33 -0.75 4.29 3.89 1whcA4 GLU 49 HB2 0.04 -0.08 0.10 -0.04 2.09 2.10 1whcA4 GLU 49 HB3 0.01 0.08 0.18 -0.04 1.99 2.21 1whcA4 GLU 49 HG2 -0.02 0.14 0.05 -0.04 2.34 2.47 1whcA4 GLU 49 HG3 -0.04 -0.07 -0.20 -0.04 2.34 1.99 1whcA4 ASP 50 H -0.08 0.08 -0.78 -0.55 8.40 7.07 1whcA4 ASP 50 HA -0.02 0.23 0.90 -0.75 4.63 4.99 1whcA4 ASP 50 HB2 -0.05 -0.03 -0.07 -0.04 2.71 2.51 1whcA4 ASP 50 HB3 -0.07 -0.01 0.01 -0.04 2.70 2.59 1whcA4 ASP 51 H -0.03 0.85 -0.17 -0.55 8.40 8.50 1whcA4 ASP 51 HA -0.08 0.02 0.33 -0.75 4.63 4.15 1whcA4 ASP 51 HB2 0.04 0.31 0.18 -0.04 2.71 3.21 1whcA4 ASP 51 HB3 0.05 -0.27 -0.10 -0.04 2.70 2.35 1whcA4 PRO 52 HA -0.00 0.20 0.58 -0.51 4.44 4.70 1whcA4 PRO 52 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 1whcA4 PRO 52 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1whcA4 PRO 52 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1whcA4 PRO 52 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 1whcA4 PRO 52 HD2 0.03 0.01 0.15 -0.04 3.68 3.83 1whcA4 PRO 52 HD3 -0.06 0.17 0.19 -0.04 3.65 3.91 1whcA4 ASP 53 H 0.04 0.11 -0.20 -0.55 8.40 7.80 1whcA4 ASP 53 HA 0.03 0.15 0.34 -0.75 4.63 4.41 1whcA4 ASP 53 HB2 0.03 -0.02 -0.14 -0.04 2.71 2.54 1whcA4 ASP 53 HB3 0.04 -0.11 0.13 -0.04 2.70 2.71 1whcA4 VAL 54 H 0.06 0.27 -0.08 -0.55 8.24 7.95 1whcA4 VAL 54 HA 0.13 0.09 0.40 -0.75 4.13 3.99 1whcA4 VAL 54 HB 0.11 0.04 0.08 -0.04 2.12 2.32 1whcA4 VAL 54 HG13 0.08 0.03 -0.12 -0.04 0.97 0.93 1whcA4 VAL 54 HG23 0.19 -0.01 0.03 -0.04 0.95 1.13 1whcA4 ASP 55 H 0.05 0.04 -0.60 -0.55 8.40 7.34 1whcA4 ASP 55 HA 0.04 0.17 0.64 -0.75 4.63 4.73 1whcA4 ASP 55 HB2 0.05 -0.04 -0.22 -0.04 2.71 2.46 1whcA4 ASP 55 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 1whcA4 GLU 56 H 0.04 0.20 -0.11 -0.55 8.60 8.18 1whcA4 GLU 56 HA 0.02 0.05 0.32 -0.75 4.29 3.94 1whcA4 GLU 56 HB2 0.02 0.09 0.04 -0.04 2.09 2.20 1whcA4 GLU 56 HB3 0.03 0.00 0.10 -0.04 1.99 2.07 1whcA4 GLU 56 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1whcA4 GLU 56 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.14 1whcA4 PRO 57 HA 0.01 0.10 0.52 -0.51 4.44 4.57 1whcA4 PRO 57 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.17 1whcA4 PRO 57 HB3 0.01 0.11 0.07 -0.04 2.02 2.17 1whcA4 PRO 57 HG2 0.01 -0.02 0.11 -0.04 2.03 2.10 1whcA4 PRO 57 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1whcA4 PRO 57 HD2 0.02 0.06 0.22 -0.04 3.68 3.93 1whcA4 PRO 57 HD3 0.02 0.13 0.21 -0.04 3.65 3.97 1whcA4 LEU 58 H 0.01 0.19 -0.00 -0.55 8.37 8.03 1whcA4 LEU 58 HA 0.01 0.17 0.83 -0.75 4.35 4.60 1whcA4 LEU 58 HB2 0.01 -0.00 0.16 -0.04 1.64 1.76 1whcA4 LEU 58 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1whcA4 LEU 58 HG 0.01 0.13 -0.22 -0.04 1.64 1.53 1whcA4 LEU 58 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 1whcA4 LEU 58 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1whcA4 SER 59 H 0.01 0.23 -0.28 -0.55 8.46 7.87 1whcA4 SER 59 HA 0.01 -0.03 0.32 -0.75 4.49 4.03 1whcA4 SER 59 HB2 0.01 -0.01 -0.36 -0.04 3.95 3.54 1whcA4 SER 59 HB3 0.01 0.03 0.17 -0.04 3.93 4.09 1whcA4 GLY 60 H 0.01 0.13 -0.06 -0.55 8.43 7.96 1whcA4 GLY 60 HA2 0.01 0.05 0.36 -0.51 4.01 3.91 1whcA4 GLY 60 HA3 0.01 0.12 0.37 -0.51 4.01 3.99 1whcA4 PRO 61 HA 0.01 0.11 0.58 -0.51 4.44 4.63 1whcA4 PRO 61 HB2 0.00 0.12 -0.01 -0.04 2.28 2.35 1whcA4 PRO 61 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 1whcA4 PRO 61 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1whcA4 PRO 61 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1whcA4 PRO 61 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1whcA4 PRO 61 HD3 0.00 0.12 0.15 -0.04 3.65 3.89 1whcA4 SER 62 H 0.01 0.02 -0.04 -0.55 8.46 7.90 1whcA4 SER 62 HA 0.01 -0.04 0.31 -0.75 4.49 4.01 1whcA4 SER 62 HB2 0.01 0.26 -0.17 -0.04 3.95 4.01 1whcA4 SER 62 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.86 1whcA4 SER 63 H 0.00 0.07 0.08 -0.55 8.46 8.07 1whcA4 SER 63 HA 0.00 0.03 0.38 -0.75 4.49 4.15 1whcA4 SER 63 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 1whcA4 SER 63 HB3 0.00 0.03 0.03 -0.04 3.93 3.96 1whcA4 GLY 64 H 0.00 0.29 0.18 -0.55 8.43 8.36 1whcA4 GLY 64 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 1whcA4 GLY 64 HA3 0.00 0.16 0.27 -0.51 4.01 3.93