============================================================================= 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 -7.545 2.531 76.139 -99.200 -91.000 PHE 14 1.000 -0.699 -6.417 71.643 -99.200 -91.000 TRP 15 1.040 -5.437 -12.285 71.320 -99.200 -91.000 TRP6 15 1.020 -5.921 -14.008 69.726 -99.200 -91.000 HIS 19 0.900 -4.431 -16.817 65.594 -99.200 -91.000 PHE 31 1.000 2.015 -6.297 60.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwdA17 ASP 1 HA 0.03 -0.00 0.21 -0.75 4.63 4.11 2jwdA17 ASP 1 HB2 0.02 0.12 0.09 -0.04 2.71 2.90 2jwdA17 ASP 1 HB3 0.02 -0.06 0.11 -0.04 2.70 2.73 2jwdA17 VAL 2 H 0.02 0.21 0.13 -0.55 8.24 8.05 2jwdA17 VAL 2 HA 0.02 0.10 0.46 -0.75 4.13 3.96 2jwdA17 VAL 2 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 2jwdA17 VAL 2 HG13 0.01 0.01 0.06 -0.04 0.97 1.02 2jwdA17 VAL 2 HG23 0.01 -0.02 0.00 -0.04 0.95 0.91 2jwdA17 ASP 3 H 0.02 0.06 -0.15 -0.55 8.40 7.79 2jwdA17 ASP 3 HA 0.02 0.01 0.49 -0.75 4.63 4.39 2jwdA17 ASP 3 HB2 0.02 0.08 0.07 -0.04 2.71 2.85 2jwdA17 ASP 3 HB3 0.02 -0.12 0.06 -0.04 2.70 2.62 2jwdA17 ASN 4 H 0.04 0.09 0.17 -0.55 8.53 8.29 2jwdA17 ASN 4 HA 0.07 0.22 0.51 -0.75 4.76 4.81 2jwdA17 ASN 4 HB2 0.06 0.00 0.14 -0.04 2.88 3.04 2jwdA17 ASN 4 HB3 0.04 0.06 0.11 -0.04 2.79 2.96 2jwdA17 ASN 4 HD21 0.04 0.02 0.02 -0.04 7.03 7.07 2jwdA17 ASN 4 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 2jwdA17 LYS 5 H 0.05 -0.04 -0.48 -0.55 8.42 7.39 2jwdA17 LYS 5 HA 0.03 0.05 0.52 -0.75 4.32 4.17 2jwdA17 LYS 5 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 2jwdA17 LYS 5 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 2jwdA17 LYS 5 HG2 -0.10 0.06 -0.17 -0.04 1.46 1.21 2jwdA17 LYS 5 HG3 -0.11 -0.00 0.05 -0.04 1.46 1.35 2jwdA17 LYS 5 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 2jwdA17 LYS 5 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 2jwdA17 LYS 5 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.87 2jwdA17 LYS 5 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.88 2jwdA17 PHE 6 H -0.33 0.16 0.21 -0.55 8.34 7.83 2jwdA17 PHE 6 HA 0.01 0.18 0.77 -0.75 4.62 4.83 2jwdA17 PHE 6 HB2 0.01 -0.05 0.05 -0.04 3.15 3.12 2jwdA17 PHE 6 HB3 0.01 0.15 -0.19 -0.04 3.06 2.99 2jwdA17 PHE 6 HD2 0.00 0.16 -0.20 -0.04 7.28 7.20 2jwdA17 PHE 6 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 2jwdA17 PHE 6 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 2jwdA17 ASN 7 H 0.19 0.20 0.15 -0.55 8.53 8.52 2jwdA17 ASN 7 HA -0.09 0.20 0.86 -0.75 4.76 4.97 2jwdA17 ASN 7 HB2 0.07 -0.01 0.16 -0.04 2.88 3.05 2jwdA17 ASN 7 HB3 0.03 -0.07 0.09 -0.04 2.79 2.80 2jwdA17 ASN 7 HD21 0.01 0.07 -0.02 -0.04 7.03 7.05 2jwdA17 ASN 7 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2jwdA17 LYS 8 H -0.02 0.25 0.19 -0.55 8.42 8.28 2jwdA17 LYS 8 HA 0.20 0.13 0.39 -0.75 4.32 4.29 2jwdA17 LYS 8 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 2jwdA17 LYS 8 HB3 0.03 -0.02 0.12 -0.04 1.79 1.87 2jwdA17 LYS 8 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 2jwdA17 LYS 8 HG3 0.09 0.03 0.07 -0.04 1.46 1.60 2jwdA17 LYS 8 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2jwdA17 LYS 8 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 2jwdA17 LYS 8 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2jwdA17 LYS 8 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2jwdA17 GLU 9 H 0.05 0.08 -0.16 -0.55 8.60 8.02 2jwdA17 GLU 9 HA 0.05 0.12 0.40 -0.75 4.29 4.10 2jwdA17 GLU 9 HB2 0.04 -0.02 0.03 -0.04 2.09 2.10 2jwdA17 GLU 9 HB3 0.04 0.06 0.01 -0.04 1.99 2.07 2jwdA17 GLU 9 HG2 0.02 0.07 0.03 -0.04 2.34 2.41 2jwdA17 GLU 9 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2jwdA17 GLN 10 H 0.10 0.10 -0.41 -0.55 8.47 7.71 2jwdA17 GLN 10 HA 0.09 0.04 0.35 -0.75 4.36 4.09 2jwdA17 GLN 10 HB2 0.11 -0.09 0.15 -0.04 2.15 2.28 2jwdA17 GLN 10 HB3 0.16 0.18 0.13 -0.04 2.02 2.45 2jwdA17 GLN 10 HG2 0.11 -0.00 -0.11 -0.04 2.40 2.35 2jwdA17 GLN 10 HG3 0.09 -0.03 0.07 -0.04 2.39 2.48 2jwdA17 GLN 10 HE21 0.08 0.09 0.15 -0.04 6.97 7.25 2jwdA17 GLN 10 HE22 0.08 0.01 0.07 -0.04 7.69 7.82 2jwdA17 GLN 11 H 0.14 0.33 -0.28 -0.55 8.47 8.11 2jwdA17 GLN 11 HA 0.09 0.04 0.38 -0.75 4.36 4.12 2jwdA17 GLN 11 HB2 0.08 -0.01 0.12 -0.04 2.15 2.30 2jwdA17 GLN 11 HB3 0.09 0.14 0.12 -0.04 2.02 2.32 2jwdA17 GLN 11 HG2 0.09 -0.03 -0.10 -0.04 2.40 2.31 2jwdA17 GLN 11 HG3 -0.04 -0.00 0.05 -0.04 2.39 2.36 2jwdA17 GLN 11 HE21 -0.10 0.01 -0.01 -0.04 6.97 6.83 2jwdA17 GLN 11 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2jwdA17 ASN 12 H 0.10 0.30 -0.31 -0.55 8.53 8.08 2jwdA17 ASN 12 HA 0.13 0.01 0.38 -0.75 4.76 4.53 2jwdA17 ASN 12 HB2 0.05 -0.03 0.15 -0.04 2.88 3.01 2jwdA17 ASN 12 HB3 0.07 0.14 0.10 -0.04 2.79 3.06 2jwdA17 ASN 12 HD21 0.05 0.02 -0.11 -0.04 7.03 6.95 2jwdA17 ASN 12 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.69 2jwdA17 ALA 13 H 0.12 0.34 -0.31 -0.55 8.40 8.00 2jwdA17 ALA 13 HA 0.07 0.01 0.41 -0.75 4.34 4.08 2jwdA17 ALA 13 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 2jwdA17 PHE 14 H 0.26 0.37 -0.25 -0.55 8.34 8.16 2jwdA17 PHE 14 HA 0.02 0.02 0.38 -0.75 4.62 4.28 2jwdA17 PHE 14 HB2 0.04 -0.02 0.13 -0.04 3.15 3.25 2jwdA17 PHE 14 HB3 0.08 0.16 0.15 -0.04 3.06 3.41 2jwdA17 PHE 14 HD2 0.04 0.01 -0.16 -0.04 7.28 7.13 2jwdA17 PHE 14 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 2jwdA17 PHE 14 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.23 2jwdA17 TRP 15 H 0.43 0.37 -0.14 -0.55 7.97 8.08 2jwdA17 TRP 15 HA 0.10 0.03 0.40 -0.75 4.62 4.39 2jwdA17 TRP 15 HB2 0.11 0.00 0.11 -0.04 3.23 3.41 2jwdA17 TRP 15 HB3 0.03 0.09 0.07 -0.04 3.23 3.38 2jwdA17 TRP 15 HD1 0.11 -0.01 0.01 -0.04 7.22 7.29 2jwdA17 TRP 15 HE1 0.05 -0.00 -0.01 -0.04 10.20 10.19 2jwdA17 TRP 15 HE3 -0.05 0.04 -0.33 -0.04 7.59 7.21 2jwdA17 TRP 15 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 2jwdA17 TRP 15 HZ3 -0.37 0.01 -0.04 -0.04 7.13 6.69 2jwdA17 TRP 15 HH2 -0.12 0.02 -0.02 -0.04 7.19 7.03 2jwdA17 GLU 16 H 0.21 0.37 -0.26 -0.55 8.60 8.38 2jwdA17 GLU 16 HA 0.14 0.01 0.41 -0.75 4.29 4.09 2jwdA17 GLU 16 HB2 0.01 0.16 0.13 -0.04 2.09 2.35 2jwdA17 GLU 16 HB3 0.01 -0.04 0.02 -0.04 1.99 1.95 2jwdA17 GLU 16 HG2 0.21 0.16 0.08 -0.04 2.34 2.75 2jwdA17 GLU 16 HG3 0.09 -0.04 0.02 -0.04 2.34 2.37 2jwdA17 ILE 17 H -0.22 0.39 -0.25 -0.55 8.25 7.62 2jwdA17 ILE 17 HA -0.33 -0.00 0.38 -0.75 4.18 3.48 2jwdA17 ILE 17 HB -0.49 0.11 0.12 -0.04 1.89 1.59 2jwdA17 ILE 17 HG12 -0.21 0.26 0.12 -0.04 1.49 1.62 2jwdA17 ILE 17 HG13 -0.18 -0.06 -0.03 -0.04 1.21 0.90 2jwdA17 ILE 17 HG23 -0.22 -0.03 -0.05 -0.04 0.93 0.59 2jwdA17 ILE 17 HD13 -0.42 -0.03 -0.04 -0.04 0.88 0.35 2jwdA17 LEU 18 H -0.50 0.30 -0.22 -0.55 8.37 7.40 2jwdA17 LEU 18 HA -0.30 0.02 0.38 -0.75 4.35 3.70 2jwdA17 LEU 18 HB2 -0.68 0.13 0.09 -0.04 1.64 1.13 2jwdA17 LEU 18 HB3 -0.37 -0.03 -0.02 -0.04 1.64 1.17 2jwdA17 LEU 18 HG -0.29 -0.03 0.01 -0.04 1.64 1.28 2jwdA17 LEU 18 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.72 2jwdA17 LEU 18 HD23 -0.76 0.06 -0.02 -0.04 0.89 0.13 2jwdA17 HIS 19 H -0.50 0.26 -0.30 -0.55 8.41 7.32 2jwdA17 HIS 19 HA -0.44 -0.02 0.34 -0.75 4.63 3.76 2jwdA17 HIS 19 HB2 -0.86 -0.01 0.10 -0.04 3.26 2.45 2jwdA17 HIS 19 HB3 -0.22 0.12 0.14 -0.04 3.20 3.19 2jwdA17 HIS 19 HD2 0.01 -0.01 -0.10 -0.04 6.97 6.83 2jwdA17 HIS 19 HE1 0.10 -0.03 0.01 -0.04 7.75 7.79 2jwdA17 LEU 20 H -0.16 0.33 -0.21 -0.55 8.37 7.78 2jwdA17 LEU 20 HA -0.14 -0.06 0.30 -0.75 4.35 3.70 2jwdA17 LEU 20 HB2 -0.13 0.09 0.13 -0.04 1.64 1.69 2jwdA17 LEU 20 HB3 -0.10 -0.15 0.08 -0.04 1.64 1.44 2jwdA17 LEU 20 HG -0.19 0.28 0.15 -0.04 1.64 1.84 2jwdA17 LEU 20 HD13 -0.26 -0.04 0.02 -0.04 0.93 0.61 2jwdA17 LEU 20 HD23 -0.09 -0.05 -0.02 -0.04 0.89 0.69 2jwdA17 PRO 21 HA -0.17 0.14 0.48 -0.51 4.44 4.38 2jwdA17 PRO 21 HB2 -0.11 -0.03 0.01 -0.04 2.28 2.10 2jwdA17 PRO 21 HB3 -0.22 0.05 0.16 -0.04 2.02 1.97 2jwdA17 PRO 21 HG2 -0.12 -0.05 0.10 -0.04 2.03 1.92 2jwdA17 PRO 21 HG3 -0.22 0.01 0.09 -0.04 2.03 1.87 2jwdA17 PRO 21 HD2 -0.18 -0.05 0.17 -0.04 3.68 3.58 2jwdA17 PRO 21 HD3 -0.73 0.25 0.05 -0.04 3.65 3.18 2jwdA17 ASN 22 H -0.09 0.09 -0.09 -0.55 8.53 7.90 2jwdA17 ASN 22 HA -0.04 0.04 0.35 -0.75 4.76 4.36 2jwdA17 ASN 22 HB2 -0.03 -0.04 0.02 -0.04 2.88 2.79 2jwdA17 ASN 22 HB3 -0.02 -0.00 -0.04 -0.04 2.79 2.68 2jwdA17 ASN 22 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 2jwdA17 ASN 22 HD22 -0.04 0.01 -0.08 -0.04 7.74 7.59 2jwdA17 LEU 23 H -0.06 0.13 -0.46 -0.55 8.37 7.43 2jwdA17 LEU 23 HA -0.01 0.02 0.68 -0.75 4.35 4.29 2jwdA17 LEU 23 HB2 -0.02 0.15 0.01 -0.04 1.64 1.74 2jwdA17 LEU 23 HB3 0.02 -0.10 0.01 -0.04 1.64 1.53 2jwdA17 LEU 23 HG 0.04 0.02 -0.06 -0.04 1.64 1.61 2jwdA17 LEU 23 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2jwdA17 LEU 23 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.62 2jwdA17 ASN 24 H -0.01 0.03 0.17 -0.55 8.53 8.17 2jwdA17 ASN 24 HA -0.03 0.24 0.51 -0.75 4.76 4.72 2jwdA17 ASN 24 HB2 -0.02 -0.06 0.20 -0.04 2.88 2.95 2jwdA17 ASN 24 HB3 -0.02 0.13 0.15 -0.04 2.79 3.01 2jwdA17 ASN 24 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2jwdA17 ASN 24 HD22 -0.01 0.09 0.05 -0.04 7.74 7.83 2jwdA17 GLU 25 H -0.02 0.18 0.17 -0.55 8.60 8.39 2jwdA17 GLU 25 HA -0.03 0.19 0.40 -0.75 4.29 4.09 2jwdA17 GLU 25 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 2jwdA17 GLU 25 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.00 2jwdA17 GLU 25 HG2 -0.02 -0.04 -0.15 -0.04 2.34 2.10 2jwdA17 GLU 25 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 2jwdA17 GLU 26 H -0.01 0.10 -0.14 -0.55 8.60 8.00 2jwdA17 GLU 26 HA -0.01 0.10 0.41 -0.75 4.29 4.03 2jwdA17 GLU 26 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 2jwdA17 GLU 26 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 2jwdA17 GLU 26 HG2 -0.02 0.00 -0.14 -0.04 2.34 2.14 2jwdA17 GLU 26 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2jwdA17 GLN 27 H -0.01 0.12 -0.34 -0.55 8.47 7.69 2jwdA17 GLN 27 HA -0.02 0.03 0.36 -0.75 4.36 3.98 2jwdA17 GLN 27 HB2 0.01 -0.08 0.08 -0.04 2.15 2.12 2jwdA17 GLN 27 HB3 0.03 0.27 0.00 -0.04 2.02 2.28 2jwdA17 GLN 27 HG2 0.09 0.03 -0.04 -0.04 2.40 2.44 2jwdA17 GLN 27 HG3 0.18 0.01 -0.15 -0.04 2.39 2.39 2jwdA17 GLN 27 HE21 -0.07 0.00 -0.00 -0.04 6.97 6.86 2jwdA17 GLN 27 HE22 -0.10 0.01 0.00 -0.04 7.69 7.56 2jwdA17 ARG 28 H 0.01 0.31 -0.34 -0.55 8.46 7.89 2jwdA17 ARG 28 HA 0.09 0.07 0.34 -0.75 4.34 4.10 2jwdA17 ARG 28 HB2 -0.02 0.15 0.13 -0.04 1.90 2.12 2jwdA17 ARG 28 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 2jwdA17 ARG 28 HG2 -0.02 0.12 -0.01 -0.04 1.67 1.72 2jwdA17 ARG 28 HG3 -0.06 -0.06 -0.02 -0.04 1.67 1.49 2jwdA17 ARG 28 HD2 -0.07 -0.08 -0.00 -0.04 3.22 3.03 2jwdA17 ARG 28 HD3 -0.09 0.19 -0.06 -0.04 3.22 3.22 2jwdA17 ASN 29 H 0.00 0.36 -0.33 -0.55 8.53 8.01 2jwdA17 ASN 29 HA 0.01 -0.00 0.39 -0.75 4.76 4.41 2jwdA17 ASN 29 HB2 -0.01 0.01 0.11 -0.04 2.88 2.95 2jwdA17 ASN 29 HB3 -0.01 0.18 0.11 -0.04 2.79 3.03 2jwdA17 ASN 29 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2jwdA17 ASN 29 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 2jwdA17 GLY 30 H -0.04 0.36 -0.25 -0.55 8.43 7.95 2jwdA17 GLY 30 HA2 -0.09 -0.00 0.38 -0.51 4.01 3.78 2jwdA17 GLY 30 HA3 -0.20 0.07 0.32 -0.51 4.01 3.68 2jwdA17 PHE 31 H 0.03 0.38 -0.21 -0.55 8.34 7.99 2jwdA17 PHE 31 HA -0.02 0.02 0.43 -0.75 4.62 4.29 2jwdA17 PHE 31 HB2 -0.07 0.16 0.10 -0.04 3.15 3.29 2jwdA17 PHE 31 HB3 -0.04 -0.04 -0.02 -0.04 3.06 2.91 2jwdA17 PHE 31 HD2 -0.04 0.05 0.02 -0.04 7.28 7.28 2jwdA17 PHE 31 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.24 2jwdA17 PHE 31 HZ -0.02 0.02 -0.06 -0.04 7.32 7.22 2jwdA17 ILE 32 H 0.09 0.37 -0.18 -0.55 8.25 7.98 2jwdA17 ILE 32 HA 0.10 0.02 0.40 -0.75 4.18 3.95 2jwdA17 ILE 32 HB 0.04 0.08 0.14 -0.04 1.89 2.12 2jwdA17 ILE 32 HG12 0.02 0.27 0.08 -0.04 1.49 1.82 2jwdA17 ILE 32 HG13 0.04 -0.04 -0.01 -0.04 1.21 1.16 2jwdA17 ILE 32 HG23 0.11 -0.01 -0.07 -0.04 0.93 0.91 2jwdA17 ILE 32 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.74 2jwdA17 GLN 33 H 0.02 0.48 -0.10 -0.55 8.47 8.32 2jwdA17 GLN 33 HA 0.02 0.03 0.41 -0.75 4.36 4.07 2jwdA17 GLN 33 HB2 -0.02 0.10 0.10 -0.04 2.15 2.30 2jwdA17 GLN 33 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.96 2jwdA17 GLN 33 HG2 0.01 -0.03 0.02 -0.04 2.40 2.36 2jwdA17 GLN 33 HG3 0.01 0.12 0.08 -0.04 2.39 2.55 2jwdA17 GLN 33 HE21 -0.01 0.07 -0.10 -0.04 6.97 6.88 2jwdA17 GLN 33 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.56 2jwdA17 SER 34 H 0.00 0.39 -0.30 -0.55 8.46 8.01 2jwdA17 SER 34 HA 0.00 -0.01 0.37 -0.75 4.49 4.10 2jwdA17 SER 34 HB2 -0.06 0.08 0.11 -0.04 3.95 4.04 2jwdA17 SER 34 HB3 0.04 0.14 0.09 -0.04 3.93 4.17 2jwdA17 LEU 35 H 0.07 0.48 -0.30 -0.55 8.37 8.09 2jwdA17 LEU 35 HA 0.07 -0.02 0.28 -0.75 4.35 3.93 2jwdA17 LEU 35 HB2 0.11 0.04 0.10 -0.04 1.64 1.84 2jwdA17 LEU 35 HB3 0.09 0.16 0.11 -0.04 1.64 1.96 2jwdA17 LEU 35 HG 0.08 0.00 -0.19 -0.04 1.64 1.49 2jwdA17 LEU 35 HD13 0.09 -0.02 0.03 -0.04 0.93 0.99 2jwdA17 LEU 35 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.95 2jwdA17 LYS 36 H 0.05 0.33 -0.28 -0.55 8.42 7.96 2jwdA17 LYS 36 HA 0.04 0.02 0.36 -0.75 4.32 3.99 2jwdA17 LYS 36 HB2 0.02 0.15 0.11 -0.04 1.87 2.11 2jwdA17 LYS 36 HB3 0.02 -0.03 -0.00 -0.04 1.79 1.74 2jwdA17 LYS 36 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 2jwdA17 LYS 36 HG3 0.04 0.11 0.07 -0.04 1.46 1.64 2jwdA17 LYS 36 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 2jwdA17 LYS 36 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2jwdA17 LYS 36 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.93 2jwdA17 LYS 36 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2jwdA17 ASP 37 H 0.03 0.29 -0.28 -0.55 8.40 7.89 2jwdA17 ASP 37 HA 0.02 0.00 0.40 -0.75 4.63 4.29 2jwdA17 ASP 37 HB2 0.02 0.15 0.13 -0.04 2.71 2.96 2jwdA17 ASP 37 HB3 0.01 -0.07 0.01 -0.04 2.70 2.61 2jwdA17 ASP 38 H 0.03 0.38 -0.32 -0.55 8.40 7.94 2jwdA17 ASP 38 HA 0.03 0.18 0.83 -0.75 4.63 4.91 2jwdA17 ASP 38 HB2 0.02 0.06 -0.13 -0.04 2.71 2.62 2jwdA17 ASP 38 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 2jwdA17 PRO 39 HA 0.06 0.12 0.44 -0.51 4.44 4.55 2jwdA17 PRO 39 HB2 0.06 -0.04 0.02 -0.04 2.28 2.29 2jwdA17 PRO 39 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 2jwdA17 PRO 39 HG2 0.04 -0.06 0.12 -0.04 2.03 2.08 2jwdA17 PRO 39 HG3 0.04 0.18 0.11 -0.04 2.03 2.32 2jwdA17 PRO 39 HD2 0.03 0.09 0.09 -0.04 3.68 3.85 2jwdA17 PRO 39 HD3 0.03 0.46 -0.06 -0.04 3.65 4.04 2jwdA17 SER 40 H 0.04 0.20 -0.26 -0.55 8.46 7.89 2jwdA17 SER 40 HA 0.04 0.06 0.43 -0.75 4.49 4.26 2jwdA17 SER 40 HB2 0.03 0.01 0.04 -0.04 3.95 3.98 2jwdA17 SER 40 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 2jwdA17 GLN 41 H 0.04 0.29 -0.31 -0.55 8.47 7.94 2jwdA17 GLN 41 HA 0.03 0.06 0.64 -0.75 4.36 4.35 2jwdA17 GLN 41 HB2 0.03 0.17 0.08 -0.04 2.15 2.40 2jwdA17 GLN 41 HB3 0.03 -0.08 0.17 -0.04 2.02 2.11 2jwdA17 GLN 41 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.37 2jwdA17 GLN 41 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.29 2jwdA17 GLN 41 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2jwdA17 GLN 41 HE22 0.02 0.02 -0.00 -0.04 7.69 7.69 2jwdA17 SER 42 H 0.05 0.50 -0.59 -0.55 8.46 7.87 2jwdA17 SER 42 HA 0.07 0.07 0.37 -0.75 4.49 4.25 2jwdA17 SER 42 HB2 0.08 -0.04 0.09 -0.04 3.95 4.04 2jwdA17 SER 42 HB3 0.07 0.17 0.21 -0.04 3.93 4.34 2jwdA17 ALA 43 H 0.04 0.24 -0.34 -0.55 8.40 7.79 2jwdA17 ALA 43 HA 0.04 0.07 0.41 -0.75 4.34 4.10 2jwdA17 ALA 43 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2jwdA17 ASN 44 H 0.04 0.16 -0.23 -0.55 8.53 7.94 2jwdA17 ASN 44 HA 0.03 0.03 0.40 -0.75 4.76 4.46 2jwdA17 ASN 44 HB2 0.04 0.22 0.16 -0.04 2.88 3.26 2jwdA17 ASN 44 HB3 0.03 -0.02 0.05 -0.04 2.79 2.82 2jwdA17 ASN 44 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2jwdA17 ASN 44 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 2jwdA17 LEU 45 H 0.06 0.45 -0.27 -0.55 8.37 8.06 2jwdA17 LEU 45 HA 0.11 0.01 0.40 -0.75 4.35 4.11 2jwdA17 LEU 45 HB2 0.08 0.18 0.10 -0.04 1.64 1.96 2jwdA17 LEU 45 HB3 0.17 -0.04 0.00 -0.04 1.64 1.73 2jwdA17 LEU 45 HG 0.07 0.20 -0.05 -0.04 1.64 1.82 2jwdA17 LEU 45 HD13 0.10 0.01 -0.16 -0.04 0.93 0.85 2jwdA17 LEU 45 HD23 0.10 -0.02 -0.08 -0.04 0.89 0.85 2jwdA17 LEU 46 H 0.04 0.43 -0.29 -0.55 8.37 8.00 2jwdA17 LEU 46 HA -0.03 0.03 0.40 -0.75 4.35 3.99 2jwdA17 LEU 46 HB2 0.03 0.03 0.18 -0.04 1.64 1.84 2jwdA17 LEU 46 HB3 0.02 0.17 0.17 -0.04 1.64 1.96 2jwdA17 LEU 46 HG 0.00 -0.01 0.09 -0.04 1.64 1.68 2jwdA17 LEU 46 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2jwdA17 LEU 46 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 2jwdA17 ALA 47 H 0.02 0.37 -0.24 -0.55 8.40 8.01 2jwdA17 ALA 47 HA 0.01 0.04 0.44 -0.75 4.34 4.08 2jwdA17 ALA 47 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2jwdA17 GLU 48 H 0.05 0.38 -0.13 -0.55 8.60 8.35 2jwdA17 GLU 48 HA 0.05 0.03 0.43 -0.75 4.29 4.05 2jwdA17 GLU 48 HB2 0.15 0.10 0.12 -0.04 2.09 2.43 2jwdA17 GLU 48 HB3 0.14 -0.03 0.01 -0.04 1.99 2.07 2jwdA17 GLU 48 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 2jwdA17 GLU 48 HG3 0.06 0.15 0.08 -0.04 2.34 2.58 2jwdA17 ALA 49 H -0.03 0.58 -0.16 -0.55 8.40 8.24 2jwdA17 ALA 49 HA -0.19 0.03 0.43 -0.75 4.34 3.86 2jwdA17 ALA 49 HB3 -0.59 0.04 0.07 -0.04 1.41 0.89 2jwdA17 LYS 50 H -0.07 0.41 -0.13 -0.55 8.42 8.08 2jwdA17 LYS 50 HA -0.04 0.04 0.41 -0.75 4.32 3.98 2jwdA17 LYS 50 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 2jwdA17 LYS 50 HB3 -0.01 0.09 0.11 -0.04 1.79 1.94 2jwdA17 LYS 50 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 2jwdA17 LYS 50 HG3 0.01 -0.02 0.04 -0.04 1.46 1.46 2jwdA17 LYS 50 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2jwdA17 LYS 50 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 2jwdA17 LYS 50 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2jwdA17 LYS 50 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2jwdA17 LYS 51 H 0.00 0.41 -0.28 -0.55 8.42 8.01 2jwdA17 LYS 51 HA 0.01 0.01 0.38 -0.75 4.32 3.98 2jwdA17 LYS 51 HB2 0.02 0.11 0.13 -0.04 1.87 2.09 2jwdA17 LYS 51 HB3 0.03 0.11 0.16 -0.04 1.79 2.05 2jwdA17 LYS 51 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 2jwdA17 LYS 51 HG3 0.02 -0.02 -0.15 -0.04 1.46 1.27 2jwdA17 LYS 51 HD2 0.01 -0.01 0.05 -0.04 1.69 1.71 2jwdA17 LYS 51 HD3 0.02 0.00 0.01 -0.04 1.68 1.66 2jwdA17 LYS 51 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jwdA17 LYS 51 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 2jwdA17 LEU 52 H 0.04 0.54 -0.19 -0.55 8.37 8.21 2jwdA17 LEU 52 HA 0.04 0.00 0.41 -0.75 4.35 4.05 2jwdA17 LEU 52 HB2 0.12 0.05 0.13 -0.04 1.64 1.90 2jwdA17 LEU 52 HB3 0.10 0.12 0.11 -0.04 1.64 1.92 2jwdA17 LEU 52 HG 0.05 -0.04 -0.13 -0.04 1.64 1.49 2jwdA17 LEU 52 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2jwdA17 LEU 52 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 2jwdA17 ASN 53 H 0.00 0.40 -0.31 -0.55 8.53 8.08 2jwdA17 ASN 53 HA -0.00 -0.05 0.35 -0.75 4.76 4.30 2jwdA17 ASN 53 HB2 -0.03 0.03 0.13 -0.04 2.88 2.98 2jwdA17 ASN 53 HB3 -0.00 0.22 0.12 -0.04 2.79 3.10 2jwdA17 ASN 53 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 2jwdA17 ASN 53 HD22 0.01 0.07 -0.17 -0.04 7.74 7.61 2jwdA17 ASP 54 H 0.01 0.36 -0.30 -0.55 8.40 7.92 2jwdA17 ASP 54 HA 0.01 0.09 0.30 -0.75 4.63 4.28 2jwdA17 ASP 54 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 2jwdA17 ASP 54 HB3 0.01 0.09 0.06 -0.04 2.70 2.82 2jwdA17 ALA 55 H 0.01 0.30 -0.28 -0.55 8.40 7.88 2jwdA17 ALA 55 HA 0.01 0.03 0.38 -0.75 4.34 4.01 2jwdA17 ALA 55 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 2jwdA17 GLN 56 H 0.01 0.34 -0.12 -0.55 8.47 8.15 2jwdA17 GLN 56 HA 0.00 0.00 0.42 -0.75 4.36 4.03 2jwdA17 GLN 56 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 2jwdA17 GLN 56 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 2jwdA17 GLN 56 HG2 -0.01 0.00 -0.09 -0.04 2.40 2.26 2jwdA17 GLN 56 HG3 -0.00 -0.06 0.08 -0.04 2.39 2.37 2jwdA17 GLN 56 HE21 -0.01 -0.12 0.06 -0.04 6.97 6.86 2jwdA17 GLN 56 HE22 -0.01 0.13 0.20 -0.04 7.69 7.96 2jwdA17 ALA 57 H 0.00 0.38 -0.41 -0.55 8.40 7.82 2jwdA17 ALA 57 HA -0.00 0.13 0.86 -0.75 4.34 4.58 2jwdA17 ALA 57 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.41 2jwdA17 PRO 58 HA 0.01 0.16 0.39 -0.51 4.44 4.49 2jwdA17 PRO 58 HB2 0.00 -0.04 -0.03 -0.04 2.28 2.17 2jwdA17 PRO 58 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 2jwdA17 PRO 58 HG2 0.00 -0.05 0.05 -0.04 2.03 2.00 2jwdA17 PRO 58 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 2jwdA17 PRO 58 HD2 0.00 0.00 0.12 -0.04 3.68 3.76 2jwdA17 PRO 58 HD3 0.00 0.36 -0.41 -0.04 3.65 3.56 2jwdA17 LYS 59 H 0.00 -0.03 -0.85 -0.55 8.42 6.99 2jwdA17 LYS 59 HA 0.00 -0.00 0.08 -0.75 4.32 3.65 2jwdA17 LYS 59 HB2 0.00 0.10 -0.04 -0.04 1.87 1.89 2jwdA17 LYS 59 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 2jwdA17 LYS 59 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 2jwdA17 LYS 59 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.38 2jwdA17 LYS 59 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2jwdA17 LYS 59 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2jwdA17 LYS 59 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2jwdA17 LYS 59 HE3 -0.00 0.04 0.03 -0.04 2.99 3.01