============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 17 0.900 51.230 11.562 -0.222 -99.200 -91.000 TRP 24 1.040 48.605 10.930 -12.816 -99.200 -91.000 TRP6 24 1.020 50.557 11.337 -14.088 -99.200 -91.000 TRP 39 1.040 41.792 -0.165 -18.332 -99.200 -91.000 TRP6 39 1.020 42.743 -2.258 -17.788 -99.200 -91.000 TRP 42 1.040 42.775 -1.772 -11.834 -99.200 -91.000 TRP6 42 1.020 43.933 0.285 -12.010 -99.200 -91.000 TYR 49 0.840 40.349 -2.796 -1.709 -99.200 -91.000 HIS 54 0.900 42.451 9.247 0.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i5yA1 ILE 3 HA 0.00 0.01 0.22 -0.75 4.18 3.66 1i5yA1 VAL 4 H 0.00 0.22 0.13 -0.55 8.24 8.04 1i5yA1 GLN 5 H 0.00 0.17 -0.03 -0.55 8.47 8.07 1i5yA1 GLN 5 HA 0.00 0.09 0.41 -0.75 4.36 4.10 1i5yA1 GLN 5 HB2 0.00 0.02 0.11 -0.04 2.15 2.25 1i5yA1 GLN 5 HB3 0.00 0.03 0.03 -0.04 2.02 2.03 1i5yA1 GLN 5 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 1i5yA1 GLN 5 HG3 0.00 -0.01 -0.09 -0.04 2.39 2.25 1i5yA1 GLN 5 HE21 0.00 0.04 0.02 -0.04 6.97 7.00 1i5yA1 GLN 5 HE22 0.00 -0.06 0.07 -0.04 7.69 7.66 1i5yA1 GLN 6 H 0.00 0.13 -0.46 -0.55 8.47 7.59 1i5yA1 GLN 6 HA 0.00 0.02 0.41 -0.75 4.36 4.04 1i5yA1 GLN 7 H 0.00 0.57 -0.07 -0.55 8.47 8.43 1i5yA1 GLN 7 HA 0.00 0.00 0.49 -0.75 4.36 4.09 1i5yA1 GLN 7 HB2 0.00 0.14 0.17 -0.04 2.15 2.43 1i5yA1 GLN 7 HB3 0.00 -0.00 0.05 -0.04 2.02 2.02 1i5yA1 GLN 7 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 1i5yA1 GLN 7 HG3 0.00 0.13 0.05 -0.04 2.39 2.53 1i5yA1 GLN 7 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 1i5yA1 GLN 7 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1i5yA1 ASN 8 H 0.00 0.40 -0.26 -0.55 8.53 8.12 1i5yA1 ASN 8 HA 0.00 0.07 0.44 -0.75 4.76 4.52 1i5yA1 ASN 8 HB2 0.00 0.20 0.23 -0.04 2.88 3.27 1i5yA1 ASN 8 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 1i5yA1 ASN 8 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1i5yA1 ASN 8 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 1i5yA1 ASN 9 H 0.00 0.47 -0.11 -0.55 8.53 8.34 1i5yA1 ASN 9 HA 0.00 0.01 0.44 -0.75 4.76 4.46 1i5yA1 ASN 9 HB2 0.00 0.14 0.19 -0.04 2.88 3.17 1i5yA1 ASN 9 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 1i5yA1 ASN 9 HD21 0.00 -0.06 -0.09 -0.04 7.03 6.84 1i5yA1 ASN 9 HD22 0.00 -0.03 0.00 -0.04 7.74 7.67 1i5yA1 LEU 10 H 0.00 0.57 -0.06 -0.55 8.37 8.34 1i5yA1 LEU 10 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 1i5yA1 LEU 10 HB2 0.00 0.15 0.16 -0.04 1.64 1.91 1i5yA1 LEU 10 HB3 0.00 -0.05 0.04 -0.04 1.64 1.60 1i5yA1 LEU 10 HG 0.00 0.28 0.13 -0.04 1.64 2.00 1i5yA1 LEU 10 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1i5yA1 LEU 10 HD23 0.00 -0.03 0.02 -0.04 0.89 0.85 1i5yA1 LEU 11 H 0.00 0.53 -0.33 -0.55 8.37 8.02 1i5yA1 LEU 11 HA 0.01 -0.00 0.45 -0.75 4.35 4.05 1i5yA1 LEU 11 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 1i5yA1 LEU 11 HB3 0.00 0.16 0.19 -0.04 1.64 1.95 1i5yA1 LEU 11 HG 0.00 -0.06 -0.19 -0.04 1.64 1.35 1i5yA1 LEU 11 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 1i5yA1 LEU 11 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1i5yA1 ARG 12 H 0.01 0.56 -0.02 -0.55 8.46 8.46 1i5yA1 ARG 12 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 1i5yA1 ARG 12 HB2 0.01 0.11 0.17 -0.04 1.90 2.15 1i5yA1 ARG 12 HB3 0.01 -0.07 0.06 -0.04 1.80 1.75 1i5yA1 ARG 12 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 1i5yA1 ARG 12 HG3 0.01 0.31 0.11 -0.04 1.67 2.06 1i5yA1 ARG 12 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1i5yA1 ARG 12 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 1i5yA1 ALA 13 H 0.01 0.62 -0.20 -0.55 8.40 8.28 1i5yA1 ALA 13 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 1i5yA1 ALA 13 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1i5yA1 ILE 14 H 0.01 0.57 -0.12 -0.55 8.25 8.15 1i5yA1 ILE 14 HA 0.01 -0.02 0.46 -0.75 4.18 3.88 1i5yA1 ILE 14 HB 0.01 0.20 0.22 -0.04 1.89 2.27 1i5yA1 ILE 14 HG12 0.00 -0.08 0.04 -0.04 1.49 1.42 1i5yA1 ILE 14 HG13 0.01 0.15 0.12 -0.04 1.21 1.45 1i5yA1 ILE 14 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 1i5yA1 ILE 14 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 1i5yA1 GLU 15 H 0.02 0.58 -0.08 -0.55 8.60 8.57 1i5yA1 GLU 15 HA -0.01 0.02 0.49 -0.75 4.29 4.03 1i5yA1 GLU 15 HB2 0.04 0.08 0.16 -0.04 2.09 2.33 1i5yA1 GLU 15 HB3 0.03 -0.06 0.05 -0.04 1.99 1.98 1i5yA1 GLU 15 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1i5yA1 GLU 15 HG3 0.01 0.35 0.07 -0.04 2.34 2.73 1i5yA1 ALA 16 H 0.05 0.59 -0.15 -0.55 8.40 8.35 1i5yA1 ALA 16 HA 0.20 0.02 0.49 -0.75 4.34 4.29 1i5yA1 ALA 16 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1i5yA1 GLN 17 H 0.03 0.56 -0.13 -0.55 8.47 8.39 1i5yA1 GLN 17 HA 0.04 0.00 0.51 -0.75 4.36 4.15 1i5yA1 GLN 17 HB2 0.01 0.11 0.16 -0.04 2.15 2.40 1i5yA1 GLN 17 HB3 0.01 -0.07 0.07 -0.04 2.02 1.99 1i5yA1 GLN 17 HG2 0.02 -0.08 0.05 -0.04 2.40 2.35 1i5yA1 GLN 17 HG3 0.02 0.42 0.14 -0.04 2.39 2.92 1i5yA1 GLN 17 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1i5yA1 GLN 17 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1i5yA1 GLN 18 H 0.01 0.48 -0.31 -0.55 8.47 8.10 1i5yA1 GLN 18 HA -0.01 -0.01 0.46 -0.75 4.36 4.05 1i5yA1 GLN 18 HB2 -0.02 0.07 0.14 -0.04 2.15 2.29 1i5yA1 GLN 18 HB3 -0.10 0.19 0.17 -0.04 2.02 2.24 1i5yA1 GLN 18 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 1i5yA1 GLN 18 HG3 -0.06 -0.04 -0.15 -0.04 2.39 2.10 1i5yA1 GLN 18 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.90 1i5yA1 GLN 18 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1i5yA1 HIS 19 H 0.05 0.39 -0.29 -0.55 8.41 8.02 1i5yA1 HIS 19 HA 0.02 0.01 0.45 -0.75 4.63 4.35 1i5yA1 HIS 19 HB2 -0.00 0.24 0.24 -0.04 3.26 3.70 1i5yA1 HIS 19 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 1i5yA1 HIS 19 HD2 -0.01 0.04 -0.07 -0.04 6.97 6.89 1i5yA1 HIS 19 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.66 1i5yA1 LEU 20 H 0.09 0.42 -0.16 -0.55 8.37 8.18 1i5yA1 LEU 20 HA 0.06 0.01 0.45 -0.75 4.35 4.11 1i5yA1 LEU 20 HB2 0.04 0.14 0.25 -0.04 1.64 2.04 1i5yA1 LEU 20 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 1i5yA1 LEU 20 HG 0.04 0.09 0.06 -0.04 1.64 1.79 1i5yA1 LEU 20 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1i5yA1 LEU 20 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 1i5yA1 LEU 21 H 0.04 0.68 -0.09 -0.55 8.37 8.45 1i5yA1 LEU 21 HA 0.04 -0.02 0.41 -0.75 4.35 4.02 1i5yA1 LEU 21 HB2 0.01 0.13 0.25 -0.04 1.64 1.99 1i5yA1 LEU 21 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1i5yA1 LEU 21 HG 0.01 0.03 0.05 -0.04 1.64 1.69 1i5yA1 LEU 21 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1i5yA1 LEU 21 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1i5yA1 GLN 22 H 0.04 0.64 -0.14 -0.55 8.47 8.46 1i5yA1 GLN 22 HA 0.06 -0.01 0.48 -0.75 4.36 4.14 1i5yA1 GLN 22 HB2 0.06 0.14 0.16 -0.04 2.15 2.47 1i5yA1 GLN 22 HB3 0.07 -0.06 0.06 -0.04 2.02 2.05 1i5yA1 GLN 22 HG2 0.01 0.19 0.08 -0.04 2.40 2.64 1i5yA1 GLN 22 HG3 0.04 -0.02 0.03 -0.04 2.39 2.39 1i5yA1 GLN 22 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1i5yA1 GLN 22 HE22 0.06 -0.01 0.05 -0.04 7.69 7.75 1i5yA1 LEU 23 H 0.08 0.48 -0.29 -0.55 8.37 8.09 1i5yA1 LEU 23 HA 0.12 0.02 0.53 -0.75 4.35 4.26 1i5yA1 LEU 23 HB2 0.07 0.18 0.23 -0.04 1.64 2.07 1i5yA1 LEU 23 HB3 0.07 -0.07 0.04 -0.04 1.64 1.64 1i5yA1 LEU 23 HG 0.04 0.23 0.07 -0.04 1.64 1.94 1i5yA1 LEU 23 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.85 1i5yA1 LEU 23 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.76 1i5yA1 THR 24 H 0.10 0.54 -0.05 -0.55 8.28 8.32 1i5yA1 THR 24 HA 0.11 0.03 0.50 -0.75 4.39 4.28 1i5yA1 THR 24 HB 0.07 -0.06 0.07 -0.04 4.32 4.36 1i5yA1 THR 24 HG23 0.06 0.05 0.04 -0.04 1.22 1.33 1i5yA1 VAL 25 H 0.13 0.49 -0.18 -0.55 8.24 8.13 1i5yA1 VAL 25 HA 0.23 0.01 0.44 -0.75 4.13 4.05 1i5yA1 VAL 25 HB 0.11 0.12 0.19 -0.04 2.12 2.51 1i5yA1 VAL 25 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.87 1i5yA1 VAL 25 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 1i5yA1 TRP 26 H 0.31 0.55 -0.16 -0.55 7.97 8.13 1i5yA1 TRP 26 HA 0.04 -0.01 0.40 -0.75 4.62 4.30 1i5yA1 TRP 26 HB2 0.03 0.08 0.17 -0.04 3.23 3.47 1i5yA1 TRP 26 HB3 0.03 0.13 0.18 -0.04 3.23 3.53 1i5yA1 TRP 26 HD1 0.03 -0.01 0.03 -0.04 7.22 7.23 1i5yA1 TRP 26 HE1 0.02 -0.01 -0.00 -0.04 10.20 10.17 1i5yA1 TRP 26 HE3 0.01 0.08 -0.14 -0.04 7.59 7.50 1i5yA1 TRP 26 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 1i5yA1 TRP 26 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.06 1i5yA1 TRP 26 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 1i5yA1 ALA 27 H 0.28 0.49 -0.21 -0.55 8.40 8.42 1i5yA1 ALA 27 HA -0.14 0.02 0.45 -0.75 4.34 3.92 1i5yA1 ALA 27 HB3 0.13 0.03 0.12 -0.04 1.41 1.65 1i5yA1 ILE 28 H 0.01 0.65 -0.10 -0.55 8.25 8.26 1i5yA1 ILE 28 HA -0.16 -0.01 0.41 -0.75 4.18 3.67 1i5yA1 ILE 28 HB 0.05 0.13 0.22 -0.04 1.89 2.26 1i5yA1 ILE 28 HG12 -0.10 -0.07 0.06 -0.04 1.49 1.34 1i5yA1 ILE 28 HG13 0.01 0.22 0.14 -0.04 1.21 1.54 1i5yA1 ILE 28 HG23 -0.51 -0.03 -0.11 -0.04 0.93 0.24 1i5yA1 ILE 28 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1i5yA1 LYS 29 H -0.11 0.57 -0.20 -0.55 8.42 8.12 1i5yA1 LYS 29 HA -0.26 -0.03 0.43 -0.75 4.32 3.70 1i5yA1 LYS 29 HB2 -0.23 0.18 0.16 -0.04 1.87 1.94 1i5yA1 LYS 29 HB3 -0.13 -0.06 0.02 -0.04 1.79 1.58 1i5yA1 LYS 29 HG2 0.12 -0.09 0.04 -0.04 1.46 1.49 1i5yA1 LYS 29 HG3 0.15 0.24 0.07 -0.04 1.46 1.88 1i5yA1 LYS 29 HD2 0.07 0.02 -0.03 -0.04 1.69 1.71 1i5yA1 LYS 29 HD3 0.06 -0.04 0.00 -0.04 1.68 1.66 1i5yA1 LYS 29 HE2 0.24 -0.05 -0.01 -0.04 2.99 3.13 1i5yA1 LYS 29 HE3 0.14 0.01 -0.05 -0.04 2.99 3.05 1i5yA1 GLN 30 H -0.44 0.47 -0.18 -0.55 8.47 7.78 1i5yA1 GLN 30 HA -0.32 -0.01 0.42 -0.75 4.36 3.70 1i5yA1 GLN 30 HB2 -0.41 0.16 0.20 -0.04 2.15 2.07 1i5yA1 GLN 30 HB3 -0.35 -0.05 0.03 -0.04 2.02 1.61 1i5yA1 GLN 30 HG2 -1.34 0.26 0.15 -0.04 2.40 1.42 1i5yA1 GLN 30 HG3 -1.63 -0.06 0.02 -0.04 2.39 0.68 1i5yA1 GLN 30 HE21 -0.16 -0.02 -0.00 -0.04 6.97 6.75 1i5yA1 GLN 30 HE22 -0.30 0.01 0.00 -0.04 7.69 7.36 1i5yA1 LEU 31 H -0.22 0.57 -0.11 -0.55 8.37 8.06 1i5yA1 LEU 31 HA -0.12 0.01 0.42 -0.75 4.35 3.90 1i5yA1 LEU 31 HB2 -0.19 0.13 0.20 -0.04 1.64 1.75 1i5yA1 LEU 31 HB3 -0.13 -0.06 0.02 -0.04 1.64 1.43 1i5yA1 LEU 31 HG -0.11 0.10 0.03 -0.04 1.64 1.62 1i5yA1 LEU 31 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.75 1i5yA1 LEU 31 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 1i5yA1 GLN 32 H -0.27 0.58 -0.10 -0.55 8.47 8.13 1i5yA1 GLN 32 HA -0.13 -0.02 0.43 -0.75 4.36 3.89 1i5yA1 GLN 32 HB2 -0.33 0.10 0.19 -0.04 2.15 2.07 1i5yA1 GLN 32 HB3 -0.29 -0.09 0.01 -0.04 2.02 1.61 1i5yA1 GLN 32 HG2 -0.91 -0.07 0.02 -0.04 2.40 1.40 1i5yA1 GLN 32 HG3 -0.59 0.41 0.10 -0.04 2.39 2.26 1i5yA1 GLN 32 HE21 -2.43 -0.06 -0.03 -0.04 6.97 4.41 1i5yA1 GLN 32 HE22 -2.65 0.00 -0.03 -0.04 7.69 4.97 1i5yA1 ALA 33 H -0.14 0.74 -0.01 -0.55 8.40 8.44 1i5yA1 ALA 33 HA -0.00 0.13 0.36 -0.75 4.34 4.08 1i5yA1 ALA 33 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.40 1i5yA1 ARG 34 H -0.07 0.30 -0.82 -0.55 8.46 7.32 1i5yA1 ARG 34 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 1i5yA1 SER 35 H -0.00 0.38 0.03 -0.55 8.46 8.32 1i5yA1 SER 35 HA 0.00 0.01 0.46 -0.75 4.49 4.21 1i5yA1 SER 35 HB2 0.03 -0.09 0.09 -0.04 3.95 3.94 1i5yA1 SER 35 HB3 0.02 -0.04 0.13 -0.04 3.93 4.00 1i5yA1 GLY 36 H 0.02 0.34 -0.41 -0.55 8.43 7.84 1i5yA1 GLY 36 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 1i5yA1 GLY 36 HA3 0.02 0.03 0.71 -0.51 4.01 4.25 1i5yA1 GLY 37 H 0.02 0.09 0.14 -0.55 8.43 8.14 1i5yA1 GLY 37 HA2 0.04 0.10 0.47 -0.51 4.01 4.11 1i5yA1 GLY 37 HA3 0.03 -0.03 0.36 -0.51 4.01 3.86 1i5yA1 ARG 38 H 0.09 0.18 0.13 -0.55 8.46 8.31 1i5yA1 ARG 38 HA 0.38 0.24 0.73 -0.75 4.34 4.94 1i5yA1 ARG 38 HB2 0.17 0.02 0.08 -0.04 1.90 2.13 1i5yA1 ARG 38 HB3 0.40 -0.06 0.15 -0.04 1.80 2.25 1i5yA1 ARG 38 HG2 0.18 0.08 -0.21 -0.04 1.67 1.68 1i5yA1 ARG 38 HG3 0.09 0.06 -0.01 -0.04 1.67 1.76 1i5yA1 ARG 38 HD2 -0.06 0.17 0.07 -0.04 3.22 3.36 1i5yA1 ARG 38 HD3 0.03 -0.02 0.02 -0.04 3.22 3.22 1i5yA1 GLY 39 H 0.03 0.16 -0.36 -0.55 8.43 7.72 1i5yA1 GLY 39 HA2 0.04 0.09 0.37 -0.51 4.01 3.99 1i5yA1 GLY 39 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 1i5yA1 GLY 40 H -0.20 0.18 -0.31 -0.55 8.43 7.56 1i5yA1 GLY 40 HA2 -0.22 0.10 0.44 -0.51 4.01 3.82 1i5yA1 GLY 40 HA3 -0.51 0.09 0.26 -0.51 4.01 3.34 1i5yA1 TRP 41 H 0.01 0.53 -0.51 -0.55 7.97 7.46 1i5yA1 TRP 41 HA 0.11 0.14 0.82 -0.75 4.62 4.93 1i5yA1 TRP 41 HB2 0.09 0.15 0.08 -0.04 3.23 3.52 1i5yA1 TRP 41 HB3 0.21 -0.07 0.16 -0.04 3.23 3.49 1i5yA1 TRP 41 HD1 -0.04 -0.05 0.04 -0.04 7.22 7.13 1i5yA1 TRP 41 HE1 -0.10 0.11 -0.06 -0.04 10.20 10.11 1i5yA1 TRP 41 HE3 -0.18 -0.09 0.03 -0.04 7.59 7.30 1i5yA1 TRP 41 HZ2 -0.15 0.04 -0.03 -0.04 7.44 7.26 1i5yA1 TRP 41 HZ3 -0.30 -0.00 -0.01 -0.04 7.13 6.78 1i5yA1 TRP 41 HH2 -0.19 0.02 -0.02 -0.04 7.19 6.95 1i5yA1 MET 42 H 0.10 0.41 -0.28 -0.55 8.47 8.15 1i5yA1 MET 42 HA 0.15 0.07 0.37 -0.75 4.52 4.36 1i5yA1 MET 42 HB2 0.06 0.16 0.18 -0.04 2.15 2.51 1i5yA1 MET 42 HB3 0.05 -0.03 0.09 -0.04 2.03 2.10 1i5yA1 MET 42 HG2 0.04 0.01 -0.04 -0.04 2.63 2.60 1i5yA1 MET 42 HG3 0.06 -0.05 -0.05 -0.04 2.56 2.48 1i5yA1 MET 42 HE3 0.08 -0.00 0.01 -0.04 2.10 2.15 1i5yA1 GLU 43 H 0.12 0.19 -0.14 -0.55 8.60 8.22 1i5yA1 GLU 43 HA 0.08 0.10 0.50 -0.75 4.29 4.21 1i5yA1 GLU 43 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 1i5yA1 GLU 43 HB3 0.12 0.03 0.07 -0.04 1.99 2.17 1i5yA1 GLU 43 HG2 0.07 0.04 -0.02 -0.04 2.34 2.40 1i5yA1 GLU 43 HG3 0.12 0.00 -0.21 -0.04 2.34 2.20 1i5yA1 TRP 44 H 0.42 0.11 -0.25 -0.55 7.97 7.71 1i5yA1 TRP 44 HA 0.13 0.04 0.39 -0.75 4.62 4.42 1i5yA1 TRP 44 HB2 0.37 0.00 0.13 -0.04 3.23 3.69 1i5yA1 TRP 44 HB3 0.33 0.13 0.16 -0.04 3.23 3.80 1i5yA1 TRP 44 HD1 0.14 -0.00 0.03 -0.04 7.22 7.35 1i5yA1 TRP 44 HE1 0.02 0.02 -0.00 -0.04 10.20 10.19 1i5yA1 TRP 44 HE3 0.02 0.04 -0.09 -0.04 7.59 7.51 1i5yA1 TRP 44 HZ2 -0.07 0.01 -0.01 -0.04 7.44 7.33 1i5yA1 TRP 44 HZ3 -0.13 0.02 -0.04 -0.04 7.13 6.94 1i5yA1 TRP 44 HH2 -0.11 0.03 0.02 -0.04 7.19 7.09 1i5yA1 ASP 45 H 0.37 0.76 -0.11 -0.55 8.40 8.86 1i5yA1 ASP 45 HA -0.11 -0.00 0.41 -0.75 4.63 4.17 1i5yA1 ASP 45 HB2 0.16 0.14 0.16 -0.04 2.71 3.13 1i5yA1 ASP 45 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 1i5yA1 ARG 46 H 0.05 0.41 -0.25 -0.55 8.46 8.11 1i5yA1 ARG 46 HA -0.03 0.01 0.45 -0.75 4.34 4.02 1i5yA1 ARG 46 HB2 0.02 0.09 0.18 -0.04 1.90 2.15 1i5yA1 ARG 46 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 1i5yA1 ARG 46 HG2 -0.05 -0.04 -0.05 -0.04 1.67 1.50 1i5yA1 ARG 46 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.65 1i5yA1 ARG 46 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1i5yA1 ARG 46 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1i5yA1 GLU 47 H -0.06 0.57 -0.09 -0.55 8.60 8.48 1i5yA1 GLU 47 HA -0.12 0.01 0.45 -0.75 4.29 3.88 1i5yA1 GLU 47 HB2 -0.13 0.11 0.16 -0.04 2.09 2.20 1i5yA1 GLU 47 HB3 0.09 -0.04 0.04 -0.04 1.99 2.03 1i5yA1 GLU 47 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1i5yA1 GLU 47 HG3 0.02 0.27 0.09 -0.04 2.34 2.68 1i5yA1 ILE 48 H -0.35 0.59 -0.06 -0.55 8.25 7.88 1i5yA1 ILE 48 HA -0.20 0.01 0.42 -0.75 4.18 3.65 1i5yA1 ILE 48 HB -0.44 0.10 0.18 -0.04 1.89 1.69 1i5yA1 ILE 48 HG12 -1.37 0.20 0.09 -0.04 1.49 0.36 1i5yA1 ILE 48 HG13 -1.85 -0.03 -0.01 -0.04 1.21 -0.72 1i5yA1 ILE 48 HG23 -0.24 -0.01 -0.13 -0.04 0.93 0.51 1i5yA1 ILE 48 HD13 -0.50 -0.02 0.01 -0.04 0.88 0.33 1i5yA1 ASN 49 H -0.15 0.66 -0.09 -0.55 8.53 8.41 1i5yA1 ASN 49 HA -0.10 -0.00 0.43 -0.75 4.76 4.33 1i5yA1 ASN 49 HB2 -0.07 0.13 0.20 -0.04 2.88 3.09 1i5yA1 ASN 49 HB3 -0.06 -0.06 0.02 -0.04 2.79 2.65 1i5yA1 ASN 49 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1i5yA1 ASN 49 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.63 1i5yA1 ASN 50 H -0.13 0.57 -0.17 -0.55 8.53 8.26 1i5yA1 ASN 50 HA -0.13 0.01 0.49 -0.75 4.76 4.37 1i5yA1 ASN 50 HB2 -0.26 0.10 0.21 -0.04 2.88 2.88 1i5yA1 ASN 50 HB3 -0.29 -0.06 0.02 -0.04 2.79 2.41 1i5yA1 ASN 50 HD21 -0.09 -0.04 -0.01 -0.04 7.03 6.85 1i5yA1 ASN 50 HD22 -0.15 -0.03 -0.02 -0.04 7.74 7.50 1i5yA1 TYR 51 H -0.09 0.69 -0.01 -0.55 8.29 8.32 1i5yA1 TYR 51 HA -0.07 0.02 0.56 -0.75 4.56 4.31 1i5yA1 TYR 51 HB2 -0.12 0.15 0.19 -0.04 3.06 3.24 1i5yA1 TYR 51 HB3 -0.08 -0.05 0.04 -0.04 2.98 2.85 1i5yA1 TYR 51 HD2 -0.08 0.03 0.02 -0.04 7.15 7.08 1i5yA1 TYR 51 HE2 -0.03 -0.02 0.00 -0.04 6.85 6.76 1i5yA1 THR 52 H -0.07 0.55 -0.21 -0.55 8.28 8.01 1i5yA1 THR 52 HA -0.14 0.01 0.43 -0.75 4.39 3.94 1i5yA1 THR 52 HB -0.18 0.15 0.17 -0.04 4.32 4.41 1i5yA1 THR 52 HG23 -0.47 -0.03 -0.06 -0.04 1.22 0.63 1i5yA1 SER 53 H -0.15 0.44 -0.23 -0.55 8.46 7.97 1i5yA1 SER 53 HA -0.17 0.02 0.49 -0.75 4.49 4.07 1i5yA1 SER 53 HB2 -0.09 0.14 0.21 -0.04 3.95 4.17 1i5yA1 SER 53 HB3 -0.05 -0.06 0.03 -0.04 3.93 3.81 1i5yA1 LEU 54 H -0.07 0.49 -0.10 -0.55 8.37 8.15 1i5yA1 LEU 54 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1i5yA1 LEU 54 HB2 0.04 0.15 0.21 -0.04 1.64 2.00 1i5yA1 LEU 54 HB3 0.03 -0.04 0.03 -0.04 1.64 1.61 1i5yA1 LEU 54 HG -0.09 0.19 0.13 -0.04 1.64 1.83 1i5yA1 LEU 54 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.86 1i5yA1 LEU 54 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1i5yA1 ILE 55 H -0.01 0.51 -0.22 -0.55 8.25 7.98 1i5yA1 ILE 55 HA 0.03 -0.00 0.43 -0.75 4.18 3.89 1i5yA1 ILE 55 HB -0.01 0.11 0.15 -0.04 1.89 2.11 1i5yA1 ILE 55 HG12 0.02 -0.07 0.03 -0.04 1.49 1.44 1i5yA1 ILE 55 HG13 0.03 0.25 0.15 -0.04 1.21 1.61 1i5yA1 ILE 55 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 1i5yA1 ILE 55 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 1i5yA1 HIS 56 H 0.02 0.56 -0.12 -0.55 8.41 8.33 1i5yA1 HIS 56 HA -0.03 -0.00 0.44 -0.75 4.63 4.29 1i5yA1 HIS 56 HB2 -0.02 0.11 0.22 -0.04 3.26 3.53 1i5yA1 HIS 56 HB3 -0.02 -0.06 0.03 -0.04 3.20 3.11 1i5yA1 HIS 56 HD2 -0.05 -0.08 -0.03 -0.04 6.97 6.77 1i5yA1 HIS 56 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 1i5yA1 SER 57 H 0.07 0.63 -0.17 -0.55 8.46 8.44 1i5yA1 SER 57 HA 0.03 -0.00 0.43 -0.75 4.49 4.20 1i5yA1 SER 57 HB2 0.02 0.18 0.23 -0.04 3.95 4.34 1i5yA1 SER 57 HB3 0.01 -0.06 0.00 -0.04 3.93 3.85 1i5yA1 LEU 58 H 0.03 0.62 -0.03 -0.55 8.37 8.45 1i5yA1 LEU 58 HA 0.01 0.00 0.44 -0.75 4.35 4.05 1i5yA1 LEU 58 HB2 0.02 0.09 0.19 -0.04 1.64 1.90 1i5yA1 LEU 58 HB3 0.02 -0.05 0.02 -0.04 1.64 1.58 1i5yA1 LEU 58 HG 0.02 0.08 0.08 -0.04 1.64 1.78 1i5yA1 LEU 58 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1i5yA1 LEU 58 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 1i5yA1 ILE 59 H 0.03 0.67 -0.14 -0.55 8.25 8.26 1i5yA1 ILE 59 HA 0.01 0.01 0.43 -0.75 4.18 3.87 1i5yA1 ILE 59 HB 0.00 0.10 0.17 -0.04 1.89 2.12 1i5yA1 ILE 59 HG12 0.01 -0.06 0.00 -0.04 1.49 1.39 1i5yA1 ILE 59 HG13 0.03 0.24 0.09 -0.04 1.21 1.52 1i5yA1 ILE 59 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1i5yA1 ILE 59 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1i5yA1 GLU 60 H 0.01 0.61 -0.10 -0.55 8.60 8.57 1i5yA1 GLU 60 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 1i5yA1 GLU 60 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1i5yA1 GLU 60 HB3 0.01 0.13 0.21 -0.04 1.99 2.30 1i5yA1 GLU 60 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.25 1i5yA1 GLU 60 HG3 -0.00 0.02 -0.26 -0.04 2.34 2.06 1i5yA1 GLU 61 H 0.01 0.56 -0.16 -0.55 8.60 8.46 1i5yA1 GLU 61 HA 0.00 0.01 0.44 -0.75 4.29 3.98 1i5yA1 GLU 61 HB2 0.01 -0.05 0.09 -0.04 2.09 2.09 1i5yA1 GLU 61 HB3 0.01 0.08 0.19 -0.04 1.99 2.23 1i5yA1 GLU 61 HG2 0.00 0.04 -0.33 -0.04 2.34 2.02 1i5yA1 GLU 61 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.25 1i5yA1 SER 62 H 0.00 0.53 -0.16 -0.55 8.46 8.28 1i5yA1 SER 62 HA 0.00 -0.01 0.42 -0.75 4.49 4.14 1i5yA1 SER 62 HB2 0.00 0.09 0.14 -0.04 3.95 4.14 1i5yA1 SER 62 HB3 0.00 -0.09 0.05 -0.04 3.93 3.86 1i5yA1 GLN 63 H -0.00 0.30 -0.56 -0.55 8.47 7.66 1i5yA1 GLN 63 HA -0.00 0.09 0.52 -0.75 4.36 4.21 1i5yA1 GLN 63 HB2 -0.01 0.12 0.12 -0.04 2.15 2.33 1i5yA1 GLN 63 HB3 -0.00 -0.09 0.06 -0.04 2.02 1.95 1i5yA1 GLN 63 HG2 -0.00 -0.07 -0.09 -0.04 2.40 2.20 1i5yA1 GLN 63 HG3 -0.00 0.40 0.04 -0.04 2.39 2.79 1i5yA1 GLN 63 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.85 1i5yA1 GLN 63 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60