============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 -6.225 1.185 75.152 -99.200 -91.000 PHE 14 1.000 -0.237 -6.634 71.886 -99.200 -91.000 TRP 15 1.040 -5.689 -9.969 72.749 -99.200 -91.000 TRP6 15 1.020 -4.683 -11.826 73.880 -99.200 -91.000 HIS 19 0.900 -5.012 -16.862 65.309 -99.200 -91.000 PHE 31 1.000 1.820 -6.296 60.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwdA28 ASP 1 HA -0.00 -0.03 0.21 -0.75 4.63 4.06 2jwdA28 ASP 1 HB2 0.00 -0.09 0.16 -0.04 2.71 2.74 2jwdA28 ASP 1 HB3 0.00 -0.00 0.00 -0.04 2.70 2.66 2jwdA28 VAL 2 H 0.01 0.18 0.15 -0.55 8.24 8.03 2jwdA28 VAL 2 HA 0.01 0.16 0.87 -0.75 4.13 4.41 2jwdA28 VAL 2 HB 0.02 -0.00 0.10 -0.04 2.12 2.19 2jwdA28 VAL 2 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 2jwdA28 VAL 2 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 2jwdA28 ASP 3 H 0.03 0.23 0.23 -0.55 8.40 8.33 2jwdA28 ASP 3 HA 0.02 0.19 0.71 -0.75 4.63 4.80 2jwdA28 ASP 3 HB2 0.03 -0.07 0.15 -0.04 2.71 2.78 2jwdA28 ASP 3 HB3 0.02 0.19 -0.18 -0.04 2.70 2.68 2jwdA28 ASN 4 H 0.03 0.22 0.14 -0.55 8.53 8.37 2jwdA28 ASN 4 HA 0.04 0.19 0.60 -0.75 4.76 4.85 2jwdA28 ASN 4 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 2jwdA28 ASN 4 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 2jwdA28 ASN 4 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2jwdA28 ASN 4 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2jwdA28 LYS 5 H 0.05 -0.01 -0.53 -0.55 8.42 7.37 2jwdA28 LYS 5 HA 0.04 0.05 0.31 -0.75 4.32 3.97 2jwdA28 LYS 5 HB2 0.04 -0.01 0.05 -0.04 1.87 1.91 2jwdA28 LYS 5 HB3 0.08 0.00 -0.01 -0.04 1.79 1.82 2jwdA28 LYS 5 HG2 0.08 0.00 -0.16 -0.04 1.46 1.34 2jwdA28 LYS 5 HG3 0.04 0.00 0.05 -0.04 1.46 1.52 2jwdA28 LYS 5 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 2jwdA28 LYS 5 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 2jwdA28 LYS 5 HE2 0.04 0.07 0.02 -0.04 2.99 3.08 2jwdA28 LYS 5 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2jwdA28 PHE 6 H 0.17 0.13 -0.27 -0.55 8.34 7.82 2jwdA28 PHE 6 HA 0.01 0.13 0.81 -0.75 4.62 4.81 2jwdA28 PHE 6 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.09 2jwdA28 PHE 6 HB3 -0.00 0.01 0.06 -0.04 3.06 3.09 2jwdA28 PHE 6 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.05 2jwdA28 PHE 6 HE2 -0.01 -0.02 -0.11 -0.04 7.38 7.19 2jwdA28 PHE 6 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 2jwdA28 ASN 7 H -0.68 0.23 0.16 -0.55 8.53 7.69 2jwdA28 ASN 7 HA -0.16 0.21 0.90 -0.75 4.76 4.95 2jwdA28 ASN 7 HB2 -0.11 0.20 -0.03 -0.04 2.88 2.89 2jwdA28 ASN 7 HB3 -0.20 -0.08 0.13 -0.04 2.79 2.60 2jwdA28 ASN 7 HD21 -0.04 0.14 0.09 -0.04 7.03 7.18 2jwdA28 ASN 7 HD22 -0.03 0.02 0.07 -0.04 7.74 7.75 2jwdA28 LYS 8 H -0.08 0.26 0.15 -0.55 8.42 8.19 2jwdA28 LYS 8 HA -0.04 0.11 0.39 -0.75 4.32 4.03 2jwdA28 LYS 8 HB2 0.01 -0.01 0.13 -0.04 1.87 1.97 2jwdA28 LYS 8 HB3 0.06 0.05 0.06 -0.04 1.79 1.93 2jwdA28 LYS 8 HG2 0.27 0.03 0.04 -0.04 1.46 1.76 2jwdA28 LYS 8 HG3 0.13 0.00 0.10 -0.04 1.46 1.64 2jwdA28 LYS 8 HD2 0.06 0.00 0.04 -0.04 1.69 1.75 2jwdA28 LYS 8 HD3 0.08 0.02 0.02 -0.04 1.68 1.77 2jwdA28 LYS 8 HE2 0.06 0.02 0.01 -0.04 2.99 3.05 2jwdA28 LYS 8 HE3 0.11 0.01 0.01 -0.04 2.99 3.08 2jwdA28 GLU 9 H -0.09 0.09 -0.20 -0.55 8.60 7.86 2jwdA28 GLU 9 HA -0.01 0.11 0.41 -0.75 4.29 4.04 2jwdA28 GLU 9 HB2 -0.03 0.03 0.09 -0.04 2.09 2.13 2jwdA28 GLU 9 HB3 -0.05 0.00 0.01 -0.04 1.99 1.91 2jwdA28 GLU 9 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.17 2jwdA28 GLU 9 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2jwdA28 GLN 10 H -0.19 0.12 -0.40 -0.55 8.47 7.46 2jwdA28 GLN 10 HA -0.05 0.03 0.36 -0.75 4.36 3.95 2jwdA28 GLN 10 HB2 -0.19 -0.05 0.16 -0.04 2.15 2.04 2jwdA28 GLN 10 HB3 -0.41 0.13 0.14 -0.04 2.02 1.85 2jwdA28 GLN 10 HG2 -0.02 -0.03 -0.08 -0.04 2.40 2.23 2jwdA28 GLN 10 HG3 -0.03 -0.02 0.06 -0.04 2.39 2.36 2jwdA28 GLN 10 HE21 0.02 0.11 0.06 -0.04 6.97 7.11 2jwdA28 GLN 10 HE22 -0.17 -0.04 -0.00 -0.04 7.69 7.45 2jwdA28 GLN 11 H -0.13 0.36 -0.29 -0.55 8.47 7.86 2jwdA28 GLN 11 HA 0.13 0.03 0.39 -0.75 4.36 4.15 2jwdA28 GLN 11 HB2 0.24 -0.01 0.14 -0.04 2.15 2.48 2jwdA28 GLN 11 HB3 0.18 0.10 0.10 -0.04 2.02 2.37 2jwdA28 GLN 11 HG2 0.40 -0.02 -0.11 -0.04 2.40 2.63 2jwdA28 GLN 11 HG3 0.16 -0.02 0.07 -0.04 2.39 2.56 2jwdA28 GLN 11 HE21 0.35 -0.01 -0.02 -0.04 6.97 7.26 2jwdA28 GLN 11 HE22 0.22 0.00 -0.01 -0.04 7.69 7.86 2jwdA28 ASN 12 H 0.11 0.36 -0.30 -0.55 8.53 8.15 2jwdA28 ASN 12 HA 0.35 0.02 0.39 -0.75 4.76 4.77 2jwdA28 ASN 12 HB2 0.07 -0.01 0.15 -0.04 2.88 3.04 2jwdA28 ASN 12 HB3 0.06 0.09 0.07 -0.04 2.79 2.97 2jwdA28 ASN 12 HD21 0.04 0.02 -0.18 -0.04 7.03 6.87 2jwdA28 ASN 12 HD22 0.01 0.00 -0.04 -0.04 7.74 7.68 2jwdA28 ALA 13 H 0.10 0.34 -0.27 -0.55 8.40 8.02 2jwdA28 ALA 13 HA 0.05 0.01 0.42 -0.75 4.34 4.07 2jwdA28 ALA 13 HB3 0.03 0.06 0.10 -0.04 1.41 1.56 2jwdA28 PHE 14 H 0.23 0.39 -0.25 -0.55 8.34 8.16 2jwdA28 PHE 14 HA -0.05 0.01 0.39 -0.75 4.62 4.22 2jwdA28 PHE 14 HB2 -0.04 -0.03 0.14 -0.04 3.15 3.18 2jwdA28 PHE 14 HB3 -0.16 0.18 0.18 -0.04 3.06 3.21 2jwdA28 PHE 14 HD2 -0.41 0.01 -0.08 -0.04 7.28 6.75 2jwdA28 PHE 14 HE2 -0.24 -0.00 -0.03 -0.04 7.38 7.06 2jwdA28 PHE 14 HZ -0.13 -0.00 -0.03 -0.04 7.32 7.11 2jwdA28 TRP 15 H 0.34 0.35 -0.21 -0.55 7.97 7.90 2jwdA28 TRP 15 HA 0.04 0.01 0.39 -0.75 4.62 4.31 2jwdA28 TRP 15 HB2 0.04 0.23 0.18 -0.04 3.23 3.65 2jwdA28 TRP 15 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.17 2jwdA28 TRP 15 HD1 0.11 0.09 -0.04 -0.04 7.22 7.34 2jwdA28 TRP 15 HE1 0.09 -0.03 -0.04 -0.04 10.20 10.17 2jwdA28 TRP 15 HE3 0.06 0.00 0.02 -0.04 7.59 7.63 2jwdA28 TRP 15 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.43 2jwdA28 TRP 15 HZ3 0.06 0.01 -0.02 -0.04 7.13 7.15 2jwdA28 TRP 15 HH2 0.06 -0.00 -0.02 -0.04 7.19 7.19 2jwdA28 GLU 16 H 0.15 0.38 -0.20 -0.55 8.60 8.39 2jwdA28 GLU 16 HA 0.10 0.02 0.44 -0.75 4.29 4.09 2jwdA28 GLU 16 HB2 -0.02 0.12 0.16 -0.04 2.09 2.32 2jwdA28 GLU 16 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2jwdA28 GLU 16 HG2 0.07 0.16 0.05 -0.04 2.34 2.58 2jwdA28 GLU 16 HG3 0.00 -0.04 0.01 -0.04 2.34 2.28 2jwdA28 ILE 17 H -0.11 0.43 -0.21 -0.55 8.25 7.80 2jwdA28 ILE 17 HA -0.19 0.01 0.41 -0.75 4.18 3.65 2jwdA28 ILE 17 HB -0.33 0.12 0.12 -0.04 1.89 1.76 2jwdA28 ILE 17 HG12 -0.17 0.26 0.11 -0.04 1.49 1.65 2jwdA28 ILE 17 HG13 -0.12 -0.07 -0.01 -0.04 1.21 0.97 2jwdA28 ILE 17 HG23 -0.08 -0.01 0.00 -0.04 0.93 0.81 2jwdA28 ILE 17 HD13 -0.45 -0.03 -0.03 -0.04 0.88 0.33 2jwdA28 LEU 18 H -0.18 0.29 -0.23 -0.55 8.37 7.70 2jwdA28 LEU 18 HA -0.10 0.01 0.36 -0.75 4.35 3.87 2jwdA28 LEU 18 HB2 0.03 0.14 0.10 -0.04 1.64 1.87 2jwdA28 LEU 18 HB3 -0.03 -0.05 -0.00 -0.04 1.64 1.52 2jwdA28 LEU 18 HG -0.56 0.23 0.09 -0.04 1.64 1.35 2jwdA28 LEU 18 HD13 -0.40 -0.03 -0.04 -0.04 0.93 0.41 2jwdA28 LEU 18 HD23 -0.29 -0.03 -0.04 -0.04 0.89 0.49 2jwdA28 HIS 19 H 0.14 0.34 -0.28 -0.55 8.41 8.06 2jwdA28 HIS 19 HA 0.05 -0.02 0.35 -0.75 4.63 4.26 2jwdA28 HIS 19 HB2 0.08 -0.01 0.10 -0.04 3.26 3.39 2jwdA28 HIS 19 HB3 0.01 0.10 0.14 -0.04 3.20 3.41 2jwdA28 HIS 19 HD2 -0.00 -0.01 -0.09 -0.04 6.97 6.82 2jwdA28 HIS 19 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 2jwdA28 LEU 20 H 0.02 0.33 -0.20 -0.55 8.37 7.98 2jwdA28 LEU 20 HA -0.07 -0.06 0.31 -0.75 4.35 3.78 2jwdA28 LEU 20 HB2 -0.03 0.08 0.15 -0.04 1.64 1.80 2jwdA28 LEU 20 HB3 -0.02 -0.14 0.08 -0.04 1.64 1.51 2jwdA28 LEU 20 HG -0.05 0.29 0.18 -0.04 1.64 2.01 2jwdA28 LEU 20 HD13 -0.11 -0.04 0.02 -0.04 0.93 0.75 2jwdA28 LEU 20 HD23 -0.02 -0.05 -0.00 -0.04 0.89 0.78 2jwdA28 PRO 21 HA -0.09 0.14 0.47 -0.51 4.44 4.44 2jwdA28 PRO 21 HB2 -0.07 -0.03 0.01 -0.04 2.28 2.15 2jwdA28 PRO 21 HB3 -0.15 0.04 0.16 -0.04 2.02 2.04 2jwdA28 PRO 21 HG2 -0.09 -0.04 0.10 -0.04 2.03 1.96 2jwdA28 PRO 21 HG3 -0.17 0.01 0.10 -0.04 2.03 1.92 2jwdA28 PRO 21 HD2 -0.15 -0.05 0.19 -0.04 3.68 3.64 2jwdA28 PRO 21 HD3 -0.59 0.28 0.14 -0.04 3.65 3.45 2jwdA28 ASN 22 H -0.06 0.09 -0.12 -0.55 8.53 7.89 2jwdA28 ASN 22 HA -0.02 0.04 0.35 -0.75 4.76 4.38 2jwdA28 ASN 22 HB2 -0.01 -0.05 -0.00 -0.04 2.88 2.78 2jwdA28 ASN 22 HB3 -0.00 0.01 -0.04 -0.04 2.79 2.71 2jwdA28 ASN 22 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.97 2jwdA28 ASN 22 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.62 2jwdA28 LEU 23 H -0.02 0.14 -0.45 -0.55 8.37 7.49 2jwdA28 LEU 23 HA 0.01 0.01 0.70 -0.75 4.35 4.32 2jwdA28 LEU 23 HB2 0.02 0.17 0.01 -0.04 1.64 1.80 2jwdA28 LEU 23 HB3 0.04 -0.11 0.01 -0.04 1.64 1.54 2jwdA28 LEU 23 HG 0.02 -0.05 -0.07 -0.04 1.64 1.49 2jwdA28 LEU 23 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 2jwdA28 LEU 23 HD23 0.03 -0.00 -0.21 -0.04 0.89 0.67 2jwdA28 ASN 24 H 0.01 0.02 0.17 -0.55 8.53 8.18 2jwdA28 ASN 24 HA -0.01 0.26 0.54 -0.75 4.76 4.80 2jwdA28 ASN 24 HB2 -0.00 -0.05 0.20 -0.04 2.88 2.98 2jwdA28 ASN 24 HB3 -0.00 0.13 0.14 -0.04 2.79 3.01 2jwdA28 ASN 24 HD21 -0.00 0.00 0.03 -0.04 7.03 7.01 2jwdA28 ASN 24 HD22 -0.00 0.09 0.06 -0.04 7.74 7.85 2jwdA28 GLU 25 H -0.00 0.17 0.17 -0.55 8.60 8.39 2jwdA28 GLU 25 HA -0.01 0.20 0.40 -0.75 4.29 4.13 2jwdA28 GLU 25 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 2jwdA28 GLU 25 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2jwdA28 GLU 25 HG2 -0.01 0.10 0.05 -0.04 2.34 2.44 2jwdA28 GLU 25 HG3 -0.01 -0.00 0.12 -0.04 2.34 2.41 2jwdA28 GLU 26 H -0.00 0.10 -0.14 -0.55 8.60 8.00 2jwdA28 GLU 26 HA -0.01 0.09 0.39 -0.75 4.29 4.02 2jwdA28 GLU 26 HB2 -0.01 0.02 0.09 -0.04 2.09 2.16 2jwdA28 GLU 26 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.99 2jwdA28 GLU 26 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.13 2jwdA28 GLU 26 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2jwdA28 GLN 27 H 0.00 0.15 -0.29 -0.55 8.47 7.79 2jwdA28 GLN 27 HA -0.03 0.04 0.39 -0.75 4.36 4.01 2jwdA28 GLN 27 HB2 0.04 0.16 0.03 -0.04 2.15 2.35 2jwdA28 GLN 27 HB3 0.06 0.03 -0.01 -0.04 2.02 2.06 2jwdA28 GLN 27 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 2jwdA28 GLN 27 HG3 0.00 -0.10 0.04 -0.04 2.39 2.29 2jwdA28 GLN 27 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 2jwdA28 GLN 27 HE22 0.02 0.05 -0.01 -0.04 7.69 7.72 2jwdA28 ARG 28 H 0.03 0.29 -0.37 -0.55 8.46 7.86 2jwdA28 ARG 28 HA 0.19 0.05 0.36 -0.75 4.34 4.18 2jwdA28 ARG 28 HB2 -0.01 0.17 0.12 -0.04 1.90 2.14 2jwdA28 ARG 28 HB3 -0.04 -0.05 -0.05 -0.04 1.80 1.62 2jwdA28 ARG 28 HG2 0.01 0.07 -0.01 -0.04 1.67 1.70 2jwdA28 ARG 28 HG3 0.02 0.13 -0.00 -0.04 1.67 1.77 2jwdA28 ARG 28 HD2 -0.03 -0.15 -0.02 -0.04 3.22 2.98 2jwdA28 ARG 28 HD3 -0.06 -0.03 -0.08 -0.04 3.22 3.00 2jwdA28 ASN 29 H 0.01 0.37 -0.32 -0.55 8.53 8.05 2jwdA28 ASN 29 HA 0.02 -0.00 0.39 -0.75 4.76 4.41 2jwdA28 ASN 29 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 2jwdA28 ASN 29 HB3 -0.01 0.17 0.09 -0.04 2.79 3.00 2jwdA28 ASN 29 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.90 2jwdA28 ASN 29 HD22 -0.01 0.04 -0.16 -0.04 7.74 7.56 2jwdA28 GLY 30 H -0.04 0.36 -0.31 -0.55 8.43 7.89 2jwdA28 GLY 30 HA2 -0.09 -0.01 0.37 -0.51 4.01 3.77 2jwdA28 GLY 30 HA3 -0.21 0.08 0.32 -0.51 4.01 3.69 2jwdA28 PHE 31 H -0.01 0.39 -0.24 -0.55 8.34 7.93 2jwdA28 PHE 31 HA -0.01 0.02 0.42 -0.75 4.62 4.30 2jwdA28 PHE 31 HB2 -0.04 0.16 0.11 -0.04 3.15 3.34 2jwdA28 PHE 31 HB3 -0.02 -0.05 -0.02 -0.04 3.06 2.93 2jwdA28 PHE 31 HD2 -0.02 0.03 0.03 -0.04 7.28 7.28 2jwdA28 PHE 31 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 2jwdA28 PHE 31 HZ -0.01 0.01 -0.05 -0.04 7.32 7.24 2jwdA28 ILE 32 H 0.10 0.37 -0.18 -0.55 8.25 7.99 2jwdA28 ILE 32 HA 0.12 0.01 0.39 -0.75 4.18 3.94 2jwdA28 ILE 32 HB 0.05 0.13 0.16 -0.04 1.89 2.19 2jwdA28 ILE 32 HG12 0.07 -0.04 0.02 -0.04 1.49 1.51 2jwdA28 ILE 32 HG13 0.04 0.19 0.09 -0.04 1.21 1.48 2jwdA28 ILE 32 HG23 0.11 -0.02 -0.09 -0.04 0.93 0.90 2jwdA28 ILE 32 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2jwdA28 GLN 33 H 0.02 0.53 -0.11 -0.55 8.47 8.36 2jwdA28 GLN 33 HA 0.03 0.02 0.41 -0.75 4.36 4.06 2jwdA28 GLN 33 HB2 -0.02 0.13 0.12 -0.04 2.15 2.33 2jwdA28 GLN 33 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 2jwdA28 GLN 33 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 2jwdA28 GLN 33 HG3 0.01 0.15 0.07 -0.04 2.39 2.57 2jwdA28 GLN 33 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 2jwdA28 GLN 33 HE22 -0.02 0.03 -0.00 -0.04 7.69 7.65 2jwdA28 SER 34 H 0.01 0.42 -0.28 -0.55 8.46 8.07 2jwdA28 SER 34 HA 0.01 0.00 0.40 -0.75 4.49 4.14 2jwdA28 SER 34 HB2 0.02 -0.07 0.03 -0.04 3.95 3.89 2jwdA28 SER 34 HB3 -0.03 0.05 0.10 -0.04 3.93 4.01 2jwdA28 LEU 35 H 0.07 0.41 -0.40 -0.55 8.37 7.91 2jwdA28 LEU 35 HA 0.06 -0.01 0.28 -0.75 4.35 3.93 2jwdA28 LEU 35 HB2 0.10 0.04 0.11 -0.04 1.64 1.84 2jwdA28 LEU 35 HB3 0.08 0.20 0.13 -0.04 1.64 2.01 2jwdA28 LEU 35 HG 0.06 -0.01 -0.16 -0.04 1.64 1.49 2jwdA28 LEU 35 HD13 0.06 -0.01 0.04 -0.04 0.93 0.97 2jwdA28 LEU 35 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2jwdA28 LYS 36 H 0.04 0.34 -0.29 -0.55 8.42 7.97 2jwdA28 LYS 36 HA 0.04 0.00 0.36 -0.75 4.32 3.96 2jwdA28 LYS 36 HB2 0.03 -0.01 0.10 -0.04 1.87 1.95 2jwdA28 LYS 36 HB3 0.02 0.12 0.08 -0.04 1.79 1.97 2jwdA28 LYS 36 HG2 0.02 0.01 -0.13 -0.04 1.46 1.33 2jwdA28 LYS 36 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2jwdA28 LYS 36 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2jwdA28 LYS 36 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2jwdA28 LYS 36 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2jwdA28 LYS 36 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2jwdA28 ASP 37 H 0.02 0.27 -0.27 -0.55 8.40 7.87 2jwdA28 ASP 37 HA 0.01 -0.00 0.39 -0.75 4.63 4.28 2jwdA28 ASP 37 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 2jwdA28 ASP 37 HB3 0.01 0.11 0.10 -0.04 2.70 2.88 2jwdA28 ASP 38 H 0.02 0.41 -0.33 -0.55 8.40 7.96 2jwdA28 ASP 38 HA 0.02 0.16 0.82 -0.75 4.63 4.87 2jwdA28 ASP 38 HB2 0.02 -0.19 0.11 -0.04 2.71 2.61 2jwdA28 ASP 38 HB3 0.02 0.07 -0.10 -0.04 2.70 2.64 2jwdA28 PRO 39 HA 0.03 0.14 0.45 -0.51 4.44 4.55 2jwdA28 PRO 39 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 2jwdA28 PRO 39 HB3 0.03 0.07 0.14 -0.04 2.02 2.23 2jwdA28 PRO 39 HG2 0.02 -0.08 0.09 -0.04 2.03 2.02 2jwdA28 PRO 39 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 2jwdA28 PRO 39 HD2 0.02 0.09 0.07 -0.04 3.68 3.81 2jwdA28 PRO 39 HD3 0.02 0.48 -0.09 -0.04 3.65 4.03 2jwdA28 SER 40 H 0.01 0.16 -0.25 -0.55 8.46 7.83 2jwdA28 SER 40 HA 0.00 0.10 0.42 -0.75 4.49 4.26 2jwdA28 SER 40 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2jwdA28 SER 40 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 2jwdA28 GLN 41 H 0.01 0.25 -0.32 -0.55 8.47 7.87 2jwdA28 GLN 41 HA 0.01 0.07 0.64 -0.75 4.36 4.33 2jwdA28 GLN 41 HB2 0.02 0.16 0.08 -0.04 2.15 2.37 2jwdA28 GLN 41 HB3 0.02 -0.08 0.17 -0.04 2.02 2.09 2jwdA28 GLN 41 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 2jwdA28 GLN 41 HG3 0.01 -0.05 -0.05 -0.04 2.39 2.26 2jwdA28 GLN 41 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2jwdA28 GLN 41 HE22 0.01 0.02 -0.01 -0.04 7.69 7.68 2jwdA28 SER 42 H 0.01 0.50 -0.55 -0.55 8.46 7.87 2jwdA28 SER 42 HA 0.03 0.06 0.38 -0.75 4.49 4.21 2jwdA28 SER 42 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 2jwdA28 SER 42 HB3 0.02 0.18 0.21 -0.04 3.93 4.30 2jwdA28 ALA 43 H 0.00 0.23 -0.33 -0.55 8.40 7.75 2jwdA28 ALA 43 HA -0.00 0.06 0.41 -0.75 4.34 4.06 2jwdA28 ALA 43 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2jwdA28 ASN 44 H 0.01 0.14 -0.23 -0.55 8.53 7.91 2jwdA28 ASN 44 HA 0.01 0.03 0.39 -0.75 4.76 4.43 2jwdA28 ASN 44 HB2 0.02 0.21 0.15 -0.04 2.88 3.22 2jwdA28 ASN 44 HB3 0.02 -0.01 0.03 -0.04 2.79 2.79 2jwdA28 ASN 44 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 2jwdA28 ASN 44 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 2jwdA28 LEU 45 H 0.03 0.46 -0.24 -0.55 8.37 8.08 2jwdA28 LEU 45 HA 0.09 0.02 0.40 -0.75 4.35 4.11 2jwdA28 LEU 45 HB2 0.06 0.14 0.09 -0.04 1.64 1.89 2jwdA28 LEU 45 HB3 0.16 -0.03 -0.00 -0.04 1.64 1.72 2jwdA28 LEU 45 HG 0.05 0.20 -0.06 -0.04 1.64 1.79 2jwdA28 LEU 45 HD13 0.08 0.02 -0.19 -0.04 0.93 0.80 2jwdA28 LEU 45 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.83 2jwdA28 LEU 46 H 0.01 0.45 -0.24 -0.55 8.37 8.05 2jwdA28 LEU 46 HA -0.08 0.03 0.41 -0.75 4.35 3.95 2jwdA28 LEU 46 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 2jwdA28 LEU 46 HB3 -0.01 0.15 0.16 -0.04 1.64 1.90 2jwdA28 LEU 46 HG -0.03 -0.01 -0.13 -0.04 1.64 1.43 2jwdA28 LEU 46 HD13 -0.04 -0.02 0.09 -0.04 0.93 0.93 2jwdA28 LEU 46 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2jwdA28 ALA 47 H -0.00 0.37 -0.25 -0.55 8.40 7.97 2jwdA28 ALA 47 HA -0.01 0.03 0.44 -0.75 4.34 4.04 2jwdA28 ALA 47 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 2jwdA28 GLU 48 H 0.03 0.36 -0.23 -0.55 8.60 8.21 2jwdA28 GLU 48 HA 0.05 0.01 0.42 -0.75 4.29 4.02 2jwdA28 GLU 48 HB2 0.16 0.17 0.13 -0.04 2.09 2.52 2jwdA28 GLU 48 HB3 0.16 -0.05 0.01 -0.04 1.99 2.07 2jwdA28 GLU 48 HG2 0.05 0.22 0.09 -0.04 2.34 2.66 2jwdA28 GLU 48 HG3 0.08 -0.03 -0.01 -0.04 2.34 2.34 2jwdA28 ALA 49 H -0.10 0.43 -0.23 -0.55 8.40 7.95 2jwdA28 ALA 49 HA -0.14 0.02 0.41 -0.75 4.34 3.88 2jwdA28 ALA 49 HB3 -0.71 0.04 0.06 -0.04 1.41 0.77 2jwdA28 LYS 50 H -0.07 0.34 -0.20 -0.55 8.42 7.94 2jwdA28 LYS 50 HA -0.03 0.04 0.40 -0.75 4.32 3.98 2jwdA28 LYS 50 HB2 -0.03 0.02 0.12 -0.04 1.87 1.94 2jwdA28 LYS 50 HB3 -0.01 0.11 0.10 -0.04 1.79 1.94 2jwdA28 LYS 50 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.22 2jwdA28 LYS 50 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.45 2jwdA28 LYS 50 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2jwdA28 LYS 50 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2jwdA28 LYS 50 HE2 -0.01 0.03 0.01 -0.04 2.99 2.99 2jwdA28 LYS 50 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 2jwdA28 LYS 51 H 0.01 0.32 -0.25 -0.55 8.42 7.94 2jwdA28 LYS 51 HA 0.01 0.03 0.39 -0.75 4.32 4.00 2jwdA28 LYS 51 HB2 0.04 0.15 0.13 -0.04 1.87 2.14 2jwdA28 LYS 51 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 2jwdA28 LYS 51 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 2jwdA28 LYS 51 HG3 0.01 0.19 0.10 -0.04 1.46 1.73 2jwdA28 LYS 51 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2jwdA28 LYS 51 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2jwdA28 LYS 51 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 2jwdA28 LYS 51 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.89 2jwdA28 LEU 52 H 0.06 0.41 -0.22 -0.55 8.37 8.07 2jwdA28 LEU 52 HA 0.05 0.01 0.41 -0.75 4.35 4.07 2jwdA28 LEU 52 HB2 0.14 0.03 0.11 -0.04 1.64 1.87 2jwdA28 LEU 52 HB3 0.12 0.12 0.09 -0.04 1.64 1.93 2jwdA28 LEU 52 HG 0.06 -0.03 -0.12 -0.04 1.64 1.51 2jwdA28 LEU 52 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 2jwdA28 LEU 52 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.93 2jwdA28 ASN 53 H 0.02 0.37 -0.29 -0.55 8.53 8.09 2jwdA28 ASN 53 HA 0.02 -0.04 0.34 -0.75 4.76 4.32 2jwdA28 ASN 53 HB2 0.00 0.01 0.13 -0.04 2.88 2.98 2jwdA28 ASN 53 HB3 0.01 0.23 0.12 -0.04 2.79 3.11 2jwdA28 ASN 53 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 2jwdA28 ASN 53 HD22 0.01 0.07 -0.18 -0.04 7.74 7.61 2jwdA28 ASP 54 H 0.01 0.32 -0.31 -0.55 8.40 7.87 2jwdA28 ASP 54 HA 0.01 0.15 0.31 -0.75 4.63 4.35 2jwdA28 ASP 54 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 2jwdA28 ASP 54 HB3 0.01 0.10 0.08 -0.04 2.70 2.85 2jwdA28 ALA 55 H 0.02 0.31 -0.22 -0.55 8.40 7.96 2jwdA28 ALA 55 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2jwdA28 ALA 55 HB3 0.01 -0.01 0.08 -0.04 1.41 1.46 2jwdA28 GLN 56 H 0.01 0.34 -0.07 -0.55 8.47 8.21 2jwdA28 GLN 56 HA 0.01 0.01 0.43 -0.75 4.36 4.05 2jwdA28 GLN 56 HB2 0.01 0.06 0.05 -0.04 2.15 2.23 2jwdA28 GLN 56 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2jwdA28 GLN 56 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 2jwdA28 GLN 56 HG3 0.02 0.03 0.06 -0.04 2.39 2.45 2jwdA28 GLN 56 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 2jwdA28 GLN 56 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.59 2jwdA28 ALA 57 H 0.01 0.37 -0.48 -0.55 8.40 7.75 2jwdA28 ALA 57 HA 0.00 0.11 0.85 -0.75 4.34 4.55 2jwdA28 ALA 57 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 2jwdA28 PRO 58 HA 0.01 0.18 0.42 -0.51 4.44 4.53 2jwdA28 PRO 58 HB2 0.00 0.01 -0.03 -0.04 2.28 2.21 2jwdA28 PRO 58 HB3 0.00 -0.04 0.11 -0.04 2.02 2.06 2jwdA28 PRO 58 HG2 0.00 -0.05 0.05 -0.04 2.03 1.99 2jwdA28 PRO 58 HG3 0.00 0.13 0.08 -0.04 2.03 2.20 2jwdA28 PRO 58 HD2 0.00 0.00 0.12 -0.04 3.68 3.77 2jwdA28 PRO 58 HD3 0.00 0.32 -0.47 -0.04 3.65 3.47 2jwdA28 LYS 59 H 0.00 0.02 -0.64 -0.55 8.42 7.25 2jwdA28 LYS 59 HA 0.00 -0.01 0.11 -0.75 4.32 3.67 2jwdA28 LYS 59 HB2 0.01 0.16 -0.21 -0.04 1.87 1.78 2jwdA28 LYS 59 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 2jwdA28 LYS 59 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 2jwdA28 LYS 59 HG3 0.01 0.30 -0.15 -0.04 1.46 1.58 2jwdA28 LYS 59 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2jwdA28 LYS 59 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 2jwdA28 LYS 59 HE2 0.01 0.09 -0.02 -0.04 2.99 3.02 2jwdA28 LYS 59 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90