============================================================================= 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 -3.746 2.105 76.037 -99.200 -91.000 PHE 14 1.000 -0.661 -6.575 72.260 -99.200 -91.000 TRP 15 1.040 -5.743 -9.873 72.804 -99.200 -91.000 TRP6 15 1.020 -4.603 -11.528 74.109 -99.200 -91.000 HIS 19 0.900 -4.762 -16.425 65.565 -99.200 -91.000 PHE 31 1.000 1.946 -6.118 60.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwdA4 ASP 1 HA -0.01 -0.03 0.15 -0.75 4.63 3.99 2jwdA4 ASP 1 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.75 2jwdA4 ASP 1 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.75 2jwdA4 VAL 2 H -0.01 0.20 0.12 -0.55 8.24 8.00 2jwdA4 VAL 2 HA -0.02 0.15 0.82 -0.75 4.13 4.33 2jwdA4 VAL 2 HB -0.02 -0.00 0.04 -0.04 2.12 2.10 2jwdA4 VAL 2 HG13 -0.01 0.04 -0.18 -0.04 0.97 0.79 2jwdA4 VAL 2 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.77 2jwdA4 ASP 3 H -0.05 0.17 0.13 -0.55 8.40 8.10 2jwdA4 ASP 3 HA -0.07 0.05 0.66 -0.75 4.63 4.52 2jwdA4 ASP 3 HB2 -0.06 0.04 0.12 -0.04 2.71 2.76 2jwdA4 ASP 3 HB3 -0.10 0.05 0.22 -0.04 2.70 2.83 2jwdA4 ASN 4 H -0.07 0.20 0.22 -0.55 8.53 8.33 2jwdA4 ASN 4 HA -0.14 0.16 0.54 -0.75 4.76 4.57 2jwdA4 ASN 4 HB2 0.10 -0.01 0.14 -0.04 2.88 3.07 2jwdA4 ASN 4 HB3 0.01 0.07 0.06 -0.04 2.79 2.89 2jwdA4 ASN 4 HD21 0.01 0.06 0.06 -0.04 7.03 7.11 2jwdA4 ASN 4 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 2jwdA4 LYS 5 H -0.24 0.01 -0.33 -0.55 8.42 7.31 2jwdA4 LYS 5 HA -0.08 0.08 0.62 -0.75 4.32 4.18 2jwdA4 LYS 5 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.74 2jwdA4 LYS 5 HB3 -0.08 0.03 -0.02 -0.04 1.79 1.69 2jwdA4 LYS 5 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 2jwdA4 LYS 5 HG3 -0.08 -0.09 0.01 -0.04 1.46 1.26 2jwdA4 LYS 5 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 2jwdA4 LYS 5 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 2jwdA4 LYS 5 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2jwdA4 LYS 5 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 2jwdA4 PHE 6 H 0.09 0.18 0.21 -0.55 8.34 8.28 2jwdA4 PHE 6 HA -0.00 0.18 0.80 -0.75 4.62 4.84 2jwdA4 PHE 6 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.07 2jwdA4 PHE 6 HB3 -0.01 -0.02 -0.02 -0.04 3.06 2.97 2jwdA4 PHE 6 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.18 2jwdA4 PHE 6 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 2jwdA4 PHE 6 HZ -0.04 -0.00 -0.06 -0.04 7.32 7.17 2jwdA4 ASN 7 H 0.17 0.19 0.14 -0.55 8.53 8.49 2jwdA4 ASN 7 HA 0.07 0.20 0.85 -0.75 4.76 5.13 2jwdA4 ASN 7 HB2 0.07 -0.03 0.17 -0.04 2.88 3.05 2jwdA4 ASN 7 HB3 0.05 -0.04 0.12 -0.04 2.79 2.88 2jwdA4 ASN 7 HD21 0.03 0.04 -0.08 -0.04 7.03 6.98 2jwdA4 ASN 7 HD22 0.01 0.06 -0.12 -0.04 7.74 7.65 2jwdA4 LYS 8 H 0.06 0.25 0.18 -0.55 8.42 8.35 2jwdA4 LYS 8 HA 0.06 0.12 0.38 -0.75 4.32 4.12 2jwdA4 LYS 8 HB2 0.04 -0.02 0.14 -0.04 1.87 1.99 2jwdA4 LYS 8 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 2jwdA4 LYS 8 HG2 0.04 0.04 0.05 -0.04 1.46 1.56 2jwdA4 LYS 8 HG3 0.05 -0.00 0.13 -0.04 1.46 1.59 2jwdA4 LYS 8 HD2 0.03 -0.00 0.05 -0.04 1.69 1.72 2jwdA4 LYS 8 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 2jwdA4 LYS 8 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 2jwdA4 LYS 8 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2jwdA4 GLU 9 H 0.05 0.09 -0.16 -0.55 8.60 8.03 2jwdA4 GLU 9 HA 0.05 0.12 0.42 -0.75 4.29 4.13 2jwdA4 GLU 9 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 2jwdA4 GLU 9 HB3 0.04 0.05 0.01 -0.04 1.99 2.05 2jwdA4 GLU 9 HG2 0.03 -0.07 0.06 -0.04 2.34 2.32 2jwdA4 GLU 9 HG3 0.03 0.06 0.04 -0.04 2.34 2.42 2jwdA4 GLN 10 H 0.07 0.08 -0.37 -0.55 8.47 7.70 2jwdA4 GLN 10 HA 0.08 0.04 0.34 -0.75 4.36 4.06 2jwdA4 GLN 10 HB2 0.09 -0.04 0.15 -0.04 2.15 2.30 2jwdA4 GLN 10 HB3 0.12 0.15 0.14 -0.04 2.02 2.39 2jwdA4 GLN 10 HG2 0.11 -0.00 -0.14 -0.04 2.40 2.33 2jwdA4 GLN 10 HG3 0.10 -0.02 0.09 -0.04 2.39 2.52 2jwdA4 GLN 10 HE21 0.13 -0.00 -0.01 -0.04 6.97 7.05 2jwdA4 GLN 10 HE22 0.15 0.05 0.02 -0.04 7.69 7.87 2jwdA4 GLN 11 H 0.08 0.34 -0.24 -0.55 8.47 8.11 2jwdA4 GLN 11 HA 0.06 0.04 0.40 -0.75 4.36 4.10 2jwdA4 GLN 11 HB2 0.09 0.16 0.12 -0.04 2.15 2.47 2jwdA4 GLN 11 HB3 0.13 -0.01 0.02 -0.04 2.02 2.12 2jwdA4 GLN 11 HG2 -0.10 0.00 0.01 -0.04 2.40 2.27 2jwdA4 GLN 11 HG3 0.04 0.06 0.02 -0.04 2.39 2.47 2jwdA4 GLN 11 HE21 -0.13 -0.00 -0.06 -0.04 6.97 6.73 2jwdA4 GLN 11 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2jwdA4 ASN 12 H 0.11 0.32 -0.29 -0.55 8.53 8.12 2jwdA4 ASN 12 HA 0.20 0.03 0.38 -0.75 4.76 4.62 2jwdA4 ASN 12 HB2 0.07 -0.00 0.13 -0.04 2.88 3.04 2jwdA4 ASN 12 HB3 0.07 0.12 0.10 -0.04 2.79 3.04 2jwdA4 ASN 12 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 2jwdA4 ASN 12 HD22 0.03 -0.00 0.00 -0.04 7.74 7.72 2jwdA4 ALA 13 H 0.10 0.30 -0.33 -0.55 8.40 7.93 2jwdA4 ALA 13 HA 0.04 0.02 0.41 -0.75 4.34 4.06 2jwdA4 ALA 13 HB3 0.05 0.02 0.06 -0.04 1.41 1.51 2jwdA4 PHE 14 H 0.20 0.35 -0.21 -0.55 8.34 8.13 2jwdA4 PHE 14 HA -0.08 0.02 0.37 -0.75 4.62 4.17 2jwdA4 PHE 14 HB2 -0.11 -0.00 0.12 -0.04 3.15 3.12 2jwdA4 PHE 14 HB3 -0.24 0.11 0.17 -0.04 3.06 3.06 2jwdA4 PHE 14 HD2 -0.59 0.01 -0.10 -0.04 7.28 6.56 2jwdA4 PHE 14 HE2 -0.39 0.00 -0.04 -0.04 7.38 6.91 2jwdA4 PHE 14 HZ -0.22 0.00 -0.03 -0.04 7.32 7.03 2jwdA4 TRP 15 H 0.30 0.38 -0.13 -0.55 7.97 7.96 2jwdA4 TRP 15 HA -0.01 0.04 0.42 -0.75 4.62 4.32 2jwdA4 TRP 15 HB2 0.02 0.11 0.12 -0.04 3.23 3.45 2jwdA4 TRP 15 HB3 0.00 -0.01 -0.00 -0.04 3.23 3.18 2jwdA4 TRP 15 HD1 0.08 0.12 0.01 -0.04 7.22 7.39 2jwdA4 TRP 15 HE1 0.03 -0.02 -0.02 -0.04 10.20 10.15 2jwdA4 TRP 15 HE3 0.04 0.01 0.02 -0.04 7.59 7.61 2jwdA4 TRP 15 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 2jwdA4 TRP 15 HZ3 0.05 0.01 -0.02 -0.04 7.13 7.13 2jwdA4 TRP 15 HH2 0.05 -0.00 -0.02 -0.04 7.19 7.18 2jwdA4 GLU 16 H 0.14 0.37 -0.25 -0.55 8.60 8.31 2jwdA4 GLU 16 HA 0.10 0.02 0.43 -0.75 4.29 4.08 2jwdA4 GLU 16 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 2jwdA4 GLU 16 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 2jwdA4 GLU 16 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2jwdA4 GLU 16 HG3 0.07 0.24 0.10 -0.04 2.34 2.71 2jwdA4 ILE 17 H -0.12 0.53 -0.17 -0.55 8.25 7.94 2jwdA4 ILE 17 HA -0.20 0.00 0.41 -0.75 4.18 3.64 2jwdA4 ILE 17 HB -0.31 0.08 0.10 -0.04 1.89 1.72 2jwdA4 ILE 17 HG12 -0.14 0.25 0.04 -0.04 1.49 1.60 2jwdA4 ILE 17 HG13 -0.09 -0.08 -0.05 -0.04 1.21 0.96 2jwdA4 ILE 17 HG23 -0.08 -0.02 -0.01 -0.04 0.93 0.78 2jwdA4 ILE 17 HD13 -0.32 -0.04 -0.05 -0.04 0.88 0.43 2jwdA4 LEU 18 H -0.22 0.32 -0.24 -0.55 8.37 7.68 2jwdA4 LEU 18 HA -0.12 -0.01 0.36 -0.75 4.35 3.83 2jwdA4 LEU 18 HB2 -0.00 0.18 0.11 -0.04 1.64 1.88 2jwdA4 LEU 18 HB3 -0.05 -0.06 -0.00 -0.04 1.64 1.49 2jwdA4 LEU 18 HG -0.68 0.26 0.12 -0.04 1.64 1.30 2jwdA4 LEU 18 HD13 -0.49 -0.04 -0.03 -0.04 0.93 0.33 2jwdA4 LEU 18 HD23 -0.32 -0.03 -0.04 -0.04 0.89 0.46 2jwdA4 HIS 19 H 0.12 0.34 -0.27 -0.55 8.41 8.06 2jwdA4 HIS 19 HA 0.03 -0.02 0.35 -0.75 4.63 4.24 2jwdA4 HIS 19 HB2 0.07 0.02 0.08 -0.04 3.26 3.39 2jwdA4 HIS 19 HB3 0.00 0.08 0.16 -0.04 3.20 3.40 2jwdA4 HIS 19 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.81 2jwdA4 HIS 19 HE1 0.00 -0.03 0.01 -0.04 7.75 7.69 2jwdA4 LEU 20 H 0.01 0.40 -0.16 -0.55 8.37 8.07 2jwdA4 LEU 20 HA -0.08 -0.07 0.32 -0.75 4.35 3.76 2jwdA4 LEU 20 HB2 -0.04 0.07 0.15 -0.04 1.64 1.78 2jwdA4 LEU 20 HB3 -0.04 -0.14 0.09 -0.04 1.64 1.52 2jwdA4 LEU 20 HG -0.07 0.33 0.18 -0.04 1.64 2.04 2jwdA4 LEU 20 HD13 -0.17 -0.05 0.02 -0.04 0.93 0.69 2jwdA4 LEU 20 HD23 -0.03 -0.06 -0.00 -0.04 0.89 0.75 2jwdA4 PRO 21 HA -0.10 0.14 0.46 -0.51 4.44 4.43 2jwdA4 PRO 21 HB2 -0.08 -0.03 0.00 -0.04 2.28 2.13 2jwdA4 PRO 21 HB3 -0.16 0.05 0.16 -0.04 2.02 2.03 2jwdA4 PRO 21 HG2 -0.10 -0.06 0.11 -0.04 2.03 1.94 2jwdA4 PRO 21 HG3 -0.19 0.01 0.10 -0.04 2.03 1.90 2jwdA4 PRO 21 HD2 -0.16 -0.05 0.19 -0.04 3.68 3.62 2jwdA4 PRO 21 HD3 -0.62 0.28 0.12 -0.04 3.65 3.38 2jwdA4 ASN 22 H -0.06 0.08 -0.08 -0.55 8.53 7.93 2jwdA4 ASN 22 HA -0.02 0.04 0.37 -0.75 4.76 4.40 2jwdA4 ASN 22 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.86 2jwdA4 ASN 22 HB3 -0.01 0.01 0.03 -0.04 2.79 2.78 2jwdA4 ASN 22 HD21 -0.00 0.24 0.07 -0.04 7.03 7.30 2jwdA4 ASN 22 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.67 2jwdA4 LEU 23 H -0.02 0.11 -0.43 -0.55 8.37 7.48 2jwdA4 LEU 23 HA 0.01 0.03 0.72 -0.75 4.35 4.35 2jwdA4 LEU 23 HB2 0.01 0.13 0.04 -0.04 1.64 1.78 2jwdA4 LEU 23 HB3 0.04 -0.08 0.02 -0.04 1.64 1.58 2jwdA4 LEU 23 HG 0.03 0.02 -0.09 -0.04 1.64 1.57 2jwdA4 LEU 23 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2jwdA4 LEU 23 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.90 2jwdA4 ASN 24 H 0.01 0.03 0.17 -0.55 8.53 8.19 2jwdA4 ASN 24 HA -0.01 0.26 0.53 -0.75 4.76 4.78 2jwdA4 ASN 24 HB2 -0.00 -0.05 0.20 -0.04 2.88 2.99 2jwdA4 ASN 24 HB3 -0.00 0.13 0.15 -0.04 2.79 3.03 2jwdA4 ASN 24 HD21 -0.00 0.00 0.03 -0.04 7.03 7.02 2jwdA4 ASN 24 HD22 -0.00 0.10 0.06 -0.04 7.74 7.85 2jwdA4 GLU 25 H -0.00 0.18 0.17 -0.55 8.60 8.40 2jwdA4 GLU 25 HA -0.01 0.20 0.41 -0.75 4.29 4.14 2jwdA4 GLU 25 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 2jwdA4 GLU 25 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2jwdA4 GLU 25 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 2jwdA4 GLU 25 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 2jwdA4 GLU 26 H 0.00 0.09 -0.16 -0.55 8.60 7.98 2jwdA4 GLU 26 HA -0.00 0.09 0.39 -0.75 4.29 4.02 2jwdA4 GLU 26 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 2jwdA4 GLU 26 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 2jwdA4 GLU 26 HG2 -0.01 0.00 -0.16 -0.04 2.34 2.13 2jwdA4 GLU 26 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2jwdA4 GLN 27 H 0.01 0.17 -0.29 -0.55 8.47 7.82 2jwdA4 GLN 27 HA -0.01 0.04 0.40 -0.75 4.36 4.04 2jwdA4 GLN 27 HB2 0.06 0.17 0.02 -0.04 2.15 2.37 2jwdA4 GLN 27 HB3 0.10 0.02 -0.01 -0.04 2.02 2.09 2jwdA4 GLN 27 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 2jwdA4 GLN 27 HG3 0.01 -0.09 0.05 -0.04 2.39 2.32 2jwdA4 GLN 27 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 2jwdA4 GLN 27 HE22 0.04 0.05 -0.02 -0.04 7.69 7.73 2jwdA4 ARG 28 H 0.05 0.30 -0.36 -0.55 8.46 7.89 2jwdA4 ARG 28 HA 0.21 0.04 0.37 -0.75 4.34 4.20 2jwdA4 ARG 28 HB2 0.00 0.17 0.12 -0.04 1.90 2.15 2jwdA4 ARG 28 HB3 -0.02 -0.06 -0.05 -0.04 1.80 1.63 2jwdA4 ARG 28 HG2 0.01 0.06 0.01 -0.04 1.67 1.72 2jwdA4 ARG 28 HG3 0.02 0.11 0.00 -0.04 1.67 1.76 2jwdA4 ARG 28 HD2 -0.03 -0.16 -0.01 -0.04 3.22 2.98 2jwdA4 ARG 28 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 2jwdA4 ASN 29 H 0.02 0.39 -0.32 -0.55 8.53 8.08 2jwdA4 ASN 29 HA 0.02 0.00 0.38 -0.75 4.76 4.40 2jwdA4 ASN 29 HB2 0.00 0.02 0.12 -0.04 2.88 2.97 2jwdA4 ASN 29 HB3 -0.01 0.13 0.08 -0.04 2.79 2.96 2jwdA4 ASN 29 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 2jwdA4 ASN 29 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 2jwdA4 GLY 30 H -0.02 0.36 -0.32 -0.55 8.43 7.91 2jwdA4 GLY 30 HA2 -0.08 -0.01 0.38 -0.51 4.01 3.79 2jwdA4 GLY 30 HA3 -0.18 0.08 0.32 -0.51 4.01 3.72 2jwdA4 PHE 31 H 0.05 0.39 -0.20 -0.55 8.34 8.03 2jwdA4 PHE 31 HA -0.00 0.02 0.43 -0.75 4.62 4.31 2jwdA4 PHE 31 HB2 -0.03 0.15 0.12 -0.04 3.15 3.35 2jwdA4 PHE 31 HB3 -0.01 -0.05 -0.02 -0.04 3.06 2.93 2jwdA4 PHE 31 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 2jwdA4 PHE 31 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.25 2jwdA4 PHE 31 HZ -0.00 0.02 -0.06 -0.04 7.32 7.24 2jwdA4 ILE 32 H 0.11 0.45 -0.16 -0.55 8.25 8.09 2jwdA4 ILE 32 HA 0.10 0.01 0.39 -0.75 4.18 3.92 2jwdA4 ILE 32 HB 0.04 0.12 0.15 -0.04 1.89 2.16 2jwdA4 ILE 32 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 2jwdA4 ILE 32 HG13 0.03 0.23 0.07 -0.04 1.21 1.50 2jwdA4 ILE 32 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.86 2jwdA4 ILE 32 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 2jwdA4 GLN 33 H 0.02 0.58 -0.10 -0.55 8.47 8.42 2jwdA4 GLN 33 HA 0.02 0.02 0.41 -0.75 4.36 4.07 2jwdA4 GLN 33 HB2 -0.01 0.11 0.12 -0.04 2.15 2.33 2jwdA4 GLN 33 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 2jwdA4 GLN 33 HG2 0.01 -0.04 0.03 -0.04 2.40 2.35 2jwdA4 GLN 33 HG3 0.01 0.17 0.08 -0.04 2.39 2.61 2jwdA4 GLN 33 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 2jwdA4 GLN 33 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 2jwdA4 SER 34 H 0.01 0.43 -0.26 -0.55 8.46 8.09 2jwdA4 SER 34 HA 0.01 0.00 0.41 -0.75 4.49 4.15 2jwdA4 SER 34 HB2 0.01 -0.08 0.03 -0.04 3.95 3.88 2jwdA4 SER 34 HB3 -0.04 0.05 0.11 -0.04 3.93 4.01 2jwdA4 LEU 35 H 0.07 0.45 -0.36 -0.55 8.37 7.98 2jwdA4 LEU 35 HA 0.07 -0.02 0.27 -0.75 4.35 3.92 2jwdA4 LEU 35 HB2 0.11 0.05 0.09 -0.04 1.64 1.84 2jwdA4 LEU 35 HB3 0.09 0.21 0.13 -0.04 1.64 2.03 2jwdA4 LEU 35 HG 0.09 -0.02 -0.17 -0.04 1.64 1.49 2jwdA4 LEU 35 HD13 0.09 -0.02 0.03 -0.04 0.93 1.00 2jwdA4 LEU 35 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 2jwdA4 LYS 36 H 0.05 0.39 -0.28 -0.55 8.42 8.02 2jwdA4 LYS 36 HA 0.04 0.00 0.37 -0.75 4.32 3.97 2jwdA4 LYS 36 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 2jwdA4 LYS 36 HB3 0.02 0.14 0.11 -0.04 1.79 2.02 2jwdA4 LYS 36 HG2 0.02 0.01 -0.16 -0.04 1.46 1.28 2jwdA4 LYS 36 HG3 0.03 -0.04 0.05 -0.04 1.46 1.45 2jwdA4 LYS 36 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2jwdA4 LYS 36 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2jwdA4 LYS 36 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jwdA4 LYS 36 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2jwdA4 ASP 37 H 0.02 0.28 -0.27 -0.55 8.40 7.89 2jwdA4 ASP 37 HA 0.01 0.01 0.41 -0.75 4.63 4.31 2jwdA4 ASP 37 HB2 0.01 0.14 0.13 -0.04 2.71 2.95 2jwdA4 ASP 37 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 2jwdA4 ASP 38 H 0.03 0.41 -0.32 -0.55 8.40 7.97 2jwdA4 ASP 38 HA 0.02 0.16 0.83 -0.75 4.63 4.88 2jwdA4 ASP 38 HB2 0.03 0.03 0.12 -0.04 2.71 2.86 2jwdA4 ASP 38 HB3 0.02 -0.16 0.12 -0.04 2.70 2.63 2jwdA4 PRO 39 HA 0.05 0.14 0.45 -0.51 4.44 4.57 2jwdA4 PRO 39 HB2 0.02 -0.06 0.02 -0.04 2.28 2.22 2jwdA4 PRO 39 HB3 0.04 0.09 0.12 -0.04 2.02 2.24 2jwdA4 PRO 39 HG2 -0.00 -0.08 0.09 -0.04 2.03 2.00 2jwdA4 PRO 39 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 2jwdA4 PRO 39 HD2 0.01 0.09 0.07 -0.04 3.68 3.81 2jwdA4 PRO 39 HD3 0.02 0.49 -0.09 -0.04 3.65 4.03 2jwdA4 SER 40 H 0.02 0.20 -0.24 -0.55 8.46 7.89 2jwdA4 SER 40 HA 0.02 0.05 0.44 -0.75 4.49 4.25 2jwdA4 SER 40 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2jwdA4 SER 40 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 2jwdA4 GLN 41 H 0.03 0.31 -0.38 -0.55 8.47 7.88 2jwdA4 GLN 41 HA 0.03 0.07 0.65 -0.75 4.36 4.35 2jwdA4 GLN 41 HB2 0.03 0.19 0.08 -0.04 2.15 2.42 2jwdA4 GLN 41 HB3 0.03 -0.07 0.17 -0.04 2.02 2.11 2jwdA4 GLN 41 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.36 2jwdA4 GLN 41 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.26 2jwdA4 GLN 41 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2jwdA4 GLN 41 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 2jwdA4 SER 42 H 0.05 0.46 -0.57 -0.55 8.46 7.84 2jwdA4 SER 42 HA 0.07 0.08 0.37 -0.75 4.49 4.25 2jwdA4 SER 42 HB2 0.07 -0.02 0.10 -0.04 3.95 4.06 2jwdA4 SER 42 HB3 0.07 0.18 0.21 -0.04 3.93 4.35 2jwdA4 ALA 43 H 0.04 0.22 -0.37 -0.55 8.40 7.74 2jwdA4 ALA 43 HA 0.03 0.08 0.37 -0.75 4.34 4.07 2jwdA4 ALA 43 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2jwdA4 ASN 44 H 0.04 0.14 -0.24 -0.55 8.53 7.92 2jwdA4 ASN 44 HA 0.03 0.03 0.39 -0.75 4.76 4.46 2jwdA4 ASN 44 HB2 0.04 0.21 0.16 -0.04 2.88 3.25 2jwdA4 ASN 44 HB3 0.04 -0.01 0.04 -0.04 2.79 2.82 2jwdA4 ASN 44 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2jwdA4 ASN 44 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 2jwdA4 LEU 45 H 0.06 0.45 -0.25 -0.55 8.37 8.08 2jwdA4 LEU 45 HA 0.12 0.02 0.40 -0.75 4.35 4.13 2jwdA4 LEU 45 HB2 0.08 0.15 0.10 -0.04 1.64 1.93 2jwdA4 LEU 45 HB3 0.19 -0.03 -0.00 -0.04 1.64 1.75 2jwdA4 LEU 45 HG 0.07 0.20 -0.05 -0.04 1.64 1.82 2jwdA4 LEU 45 HD13 0.11 0.02 -0.16 -0.04 0.93 0.86 2jwdA4 LEU 45 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 2jwdA4 LEU 46 H 0.03 0.46 -0.26 -0.55 8.37 8.06 2jwdA4 LEU 46 HA -0.06 0.02 0.40 -0.75 4.35 3.96 2jwdA4 LEU 46 HB2 0.02 0.04 0.16 -0.04 1.64 1.81 2jwdA4 LEU 46 HB3 0.01 0.15 0.15 -0.04 1.64 1.91 2jwdA4 LEU 46 HG -0.02 -0.02 0.06 -0.04 1.64 1.62 2jwdA4 LEU 46 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 2jwdA4 LEU 46 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.66 2jwdA4 ALA 47 H 0.02 0.38 -0.24 -0.55 8.40 8.02 2jwdA4 ALA 47 HA 0.00 0.04 0.43 -0.75 4.34 4.06 2jwdA4 ALA 47 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 2jwdA4 GLU 48 H 0.04 0.36 -0.14 -0.55 8.60 8.31 2jwdA4 GLU 48 HA 0.06 0.03 0.43 -0.75 4.29 4.05 2jwdA4 GLU 48 HB2 0.16 0.10 0.13 -0.04 2.09 2.44 2jwdA4 GLU 48 HB3 0.15 -0.03 0.02 -0.04 1.99 2.09 2jwdA4 GLU 48 HG2 0.06 -0.03 0.02 -0.04 2.34 2.35 2jwdA4 GLU 48 HG3 0.06 0.13 0.09 -0.04 2.34 2.58 2jwdA4 ALA 49 H -0.05 0.56 -0.17 -0.55 8.40 8.19 2jwdA4 ALA 49 HA -0.15 0.03 0.44 -0.75 4.34 3.90 2jwdA4 ALA 49 HB3 -0.69 0.03 0.06 -0.04 1.41 0.77 2jwdA4 LYS 50 H -0.07 0.45 -0.12 -0.55 8.42 8.12 2jwdA4 LYS 50 HA -0.03 0.04 0.42 -0.75 4.32 3.99 2jwdA4 LYS 50 HB2 -0.03 0.04 0.14 -0.04 1.87 1.98 2jwdA4 LYS 50 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 2jwdA4 LYS 50 HG2 0.00 -0.02 -0.15 -0.04 1.46 1.25 2jwdA4 LYS 50 HG3 0.00 -0.02 0.05 -0.04 1.46 1.46 2jwdA4 LYS 50 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 2jwdA4 LYS 50 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2jwdA4 LYS 50 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2jwdA4 LYS 50 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2jwdA4 LYS 51 H 0.00 0.43 -0.23 -0.55 8.42 8.06 2jwdA4 LYS 51 HA 0.01 0.02 0.40 -0.75 4.32 4.00 2jwdA4 LYS 51 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 2jwdA4 LYS 51 HB3 0.03 0.10 0.13 -0.04 1.79 2.01 2jwdA4 LYS 51 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.26 2jwdA4 LYS 51 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2jwdA4 LYS 51 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2jwdA4 LYS 51 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2jwdA4 LYS 51 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2jwdA4 LYS 51 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2jwdA4 LEU 52 H 0.04 0.48 -0.20 -0.55 8.37 8.15 2jwdA4 LEU 52 HA 0.04 0.01 0.42 -0.75 4.35 4.07 2jwdA4 LEU 52 HB2 0.12 0.05 0.13 -0.04 1.64 1.89 2jwdA4 LEU 52 HB3 0.11 0.11 0.11 -0.04 1.64 1.93 2jwdA4 LEU 52 HG 0.06 -0.03 -0.13 -0.04 1.64 1.50 2jwdA4 LEU 52 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 2jwdA4 LEU 52 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.95 2jwdA4 ASN 53 H 0.01 0.41 -0.28 -0.55 8.53 8.13 2jwdA4 ASN 53 HA 0.01 -0.03 0.36 -0.75 4.76 4.36 2jwdA4 ASN 53 HB2 -0.01 0.06 0.16 -0.04 2.88 3.04 2jwdA4 ASN 53 HB3 0.00 0.20 0.15 -0.04 2.79 3.10 2jwdA4 ASN 53 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.91 2jwdA4 ASN 53 HD22 0.01 0.06 -0.15 -0.04 7.74 7.62 2jwdA4 ASP 54 H 0.01 0.36 -0.26 -0.55 8.40 7.97 2jwdA4 ASP 54 HA 0.01 -0.00 0.41 -0.75 4.63 4.30 2jwdA4 ASP 54 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 2jwdA4 ASP 54 HB3 0.01 0.13 0.10 -0.04 2.70 2.90 2jwdA4 ALA 55 H 0.02 0.31 -0.23 -0.55 8.40 7.94 2jwdA4 ALA 55 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2jwdA4 ALA 55 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 2jwdA4 GLN 56 H 0.01 0.36 -0.15 -0.55 8.47 8.15 2jwdA4 GLN 56 HA 0.01 -0.00 0.36 -0.75 4.36 3.97 2jwdA4 GLN 56 HB2 0.01 -0.04 0.07 -0.04 2.15 2.16 2jwdA4 GLN 56 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 2jwdA4 GLN 56 HG2 0.00 0.04 -0.04 -0.04 2.40 2.36 2jwdA4 GLN 56 HG3 0.00 0.02 -0.11 -0.04 2.39 2.27 2jwdA4 GLN 56 HE21 0.00 0.05 0.04 -0.04 6.97 7.03 2jwdA4 GLN 56 HE22 0.01 -0.06 0.02 -0.04 7.69 7.61 2jwdA4 ALA 57 H 0.01 0.22 -0.34 -0.55 8.40 7.73 2jwdA4 ALA 57 HA 0.00 -0.10 0.31 -0.75 4.34 3.80 2jwdA4 ALA 57 HB3 0.00 0.08 0.03 -0.04 1.41 1.48 2jwdA4 PRO 58 HA -0.00 0.11 0.38 -0.51 4.44 4.42 2jwdA4 PRO 58 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 2jwdA4 PRO 58 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2jwdA4 PRO 58 HG2 -0.01 -0.04 0.00 -0.04 2.03 1.95 2jwdA4 PRO 58 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2jwdA4 PRO 58 HD2 -0.00 0.05 0.10 -0.04 3.68 3.79 2jwdA4 PRO 58 HD3 -0.00 0.06 -0.24 -0.04 3.65 3.43 2jwdA4 LYS 59 H -0.00 0.00 -0.49 -0.55 8.42 7.37 2jwdA4 LYS 59 HA -0.00 0.20 0.58 -0.75 4.32 4.34 2jwdA4 LYS 59 HB2 -0.00 -0.00 0.01 -0.04 1.87 1.83 2jwdA4 LYS 59 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 2jwdA4 LYS 59 HG2 -0.00 0.05 -0.11 -0.04 1.46 1.35 2jwdA4 LYS 59 HG3 -0.01 -0.05 -0.19 -0.04 1.46 1.17 2jwdA4 LYS 59 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2jwdA4 LYS 59 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 2jwdA4 LYS 59 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.94 2jwdA4 LYS 59 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94