============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 6 1.040 -4.426 3.945 -1.847 -99.200 -91.000 TRP6 6 1.020 -2.339 2.812 -1.554 -99.200 -91.000 TRP 8 1.040 -12.457 -3.729 3.179 -99.200 -91.000 TRP6 8 1.020 -13.927 -3.192 1.365 -99.200 -91.000 TYR 21 0.840 6.105 -10.978 1.163 -99.200 -91.000 TRP 26 1.040 7.894 -0.322 -2.565 -99.200 -91.000 TRP6 26 1.020 6.414 -0.348 -0.682 -99.200 -91.000 HIS 32 0.900 4.318 -12.001 -2.488 -99.200 -91.000 TYR 33 0.840 -0.412 -8.916 0.123 -99.200 -91.000 PHE 35 1.000 -0.927 -2.904 -2.890 -99.200 -91.000 TRP 47 1.040 4.938 1.658 4.802 -99.200 -91.000 TRP6 47 1.020 3.382 0.439 6.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba5A14 ARG 1 HA 0.01 -0.03 0.10 -0.75 4.34 3.66 1ba5A14 ARG 1 HB2 0.01 -0.02 0.13 -0.04 1.90 1.99 1ba5A14 ARG 1 HB3 0.00 0.00 0.05 -0.04 1.80 1.82 1ba5A14 ARG 1 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 1ba5A14 ARG 1 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.62 1ba5A14 ARG 1 HD2 0.01 0.01 -0.24 -0.04 3.22 2.96 1ba5A14 ARG 1 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 1ba5A14 LYS 2 H 0.01 0.25 -0.06 -0.55 8.42 8.07 1ba5A14 LYS 2 HA 0.02 0.10 0.77 -0.75 4.32 4.46 1ba5A14 LYS 2 HB2 0.02 0.04 -0.16 -0.04 1.87 1.73 1ba5A14 LYS 2 HB3 0.02 -0.01 0.19 -0.04 1.79 1.96 1ba5A14 LYS 2 HG2 0.02 0.04 0.07 -0.04 1.46 1.55 1ba5A14 LYS 2 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1ba5A14 LYS 2 HD2 0.03 0.00 0.01 -0.04 1.69 1.68 1ba5A14 LYS 2 HD3 0.03 -0.05 -0.21 -0.04 1.68 1.41 1ba5A14 LYS 2 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1ba5A14 LYS 2 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1ba5A14 ARG 3 H 0.02 0.17 -0.17 -0.55 8.46 7.94 1ba5A14 ARG 3 HA 0.04 0.12 0.54 -0.75 4.34 4.28 1ba5A14 ARG 3 HB2 0.02 0.05 -0.26 -0.04 1.90 1.67 1ba5A14 ARG 3 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1ba5A14 ARG 3 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 1ba5A14 ARG 3 HG3 0.04 0.02 0.09 -0.04 1.67 1.79 1ba5A14 ARG 3 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1ba5A14 ARG 3 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 1ba5A14 GLN 4 H 0.05 0.08 0.03 -0.55 8.47 8.08 1ba5A14 GLN 4 HA 0.02 0.07 0.45 -0.75 4.36 4.15 1ba5A14 GLN 4 HB2 0.04 -0.03 0.10 -0.04 2.15 2.23 1ba5A14 GLN 4 HB3 0.07 0.07 0.03 -0.04 2.02 2.16 1ba5A14 GLN 4 HG2 0.06 0.08 0.06 -0.04 2.40 2.56 1ba5A14 GLN 4 HG3 0.03 -0.02 0.12 -0.04 2.39 2.49 1ba5A14 GLN 4 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 1ba5A14 GLN 4 HE22 0.03 0.00 0.01 -0.04 7.69 7.70 1ba5A14 ALA 5 H 0.03 0.05 0.13 -0.55 8.40 8.06 1ba5A14 ALA 5 HA -0.07 0.09 0.42 -0.75 4.34 4.03 1ba5A14 ALA 5 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 1ba5A14 TRP 6 H -0.08 0.06 0.10 -0.55 7.97 7.50 1ba5A14 TRP 6 HA 0.04 0.12 0.43 -0.75 4.62 4.45 1ba5A14 TRP 6 HB2 0.06 0.03 0.00 -0.04 3.23 3.27 1ba5A14 TRP 6 HB3 0.02 -0.14 0.14 -0.04 3.23 3.22 1ba5A14 TRP 6 HD1 0.03 0.10 -0.12 -0.04 7.22 7.20 1ba5A14 TRP 6 HE1 0.02 0.04 -0.04 -0.04 10.20 10.18 1ba5A14 TRP 6 HE3 0.16 -0.01 -0.20 -0.04 7.59 7.49 1ba5A14 TRP 6 HZ2 -0.03 -0.01 -0.11 -0.04 7.44 7.24 1ba5A14 TRP 6 HZ3 0.27 0.05 -0.07 -0.04 7.13 7.34 1ba5A14 TRP 6 HH2 -0.11 -0.02 -0.13 -0.04 7.19 6.89 1ba5A14 LEU 7 H 0.18 0.05 0.15 -0.55 8.37 8.21 1ba5A14 LEU 7 HA 0.25 0.24 0.54 -0.75 4.35 4.62 1ba5A14 LEU 7 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.72 1ba5A14 LEU 7 HB3 0.09 0.14 0.12 -0.04 1.64 1.95 1ba5A14 LEU 7 HG -0.13 -0.26 0.09 -0.04 1.64 1.30 1ba5A14 LEU 7 HD13 -0.53 0.01 0.03 -0.04 0.93 0.40 1ba5A14 LEU 7 HD23 -0.08 0.04 0.09 -0.04 0.89 0.90 1ba5A14 TRP 8 H 0.69 0.22 0.16 -0.55 7.97 8.49 1ba5A14 TRP 8 HA 0.07 0.12 0.30 -0.75 4.62 4.35 1ba5A14 TRP 8 HB2 0.04 0.07 0.07 -0.04 3.23 3.37 1ba5A14 TRP 8 HB3 0.04 0.06 0.15 -0.04 3.23 3.43 1ba5A14 TRP 8 HD1 0.02 0.03 -0.14 -0.04 7.22 7.09 1ba5A14 TRP 8 HE1 0.01 0.05 -0.03 -0.04 10.20 10.20 1ba5A14 TRP 8 HE3 0.03 -0.04 0.13 -0.04 7.59 7.68 1ba5A14 TRP 8 HZ2 0.01 0.05 0.01 -0.04 7.44 7.47 1ba5A14 TRP 8 HZ3 0.02 0.04 0.04 -0.04 7.13 7.19 1ba5A14 TRP 8 HH2 0.01 0.05 0.02 -0.04 7.19 7.23 1ba5A14 GLU 9 H -1.24 0.07 -0.22 -0.55 8.60 6.67 1ba5A14 GLU 9 HA -0.44 0.14 0.39 -0.75 4.29 3.63 1ba5A14 GLU 9 HB2 -0.64 -0.07 0.07 -0.04 2.09 1.41 1ba5A14 GLU 9 HB3 -0.45 0.10 0.01 -0.04 1.99 1.61 1ba5A14 GLU 9 HG2 -1.09 0.06 0.01 -0.04 2.34 1.28 1ba5A14 GLU 9 HG3 -2.80 -0.09 0.06 -0.04 2.34 -0.54 1ba5A14 GLU 10 H -0.27 0.07 -0.15 -0.55 8.60 7.70 1ba5A14 GLU 10 HA -0.38 0.11 0.34 -0.75 4.29 3.61 1ba5A14 GLU 10 HB2 -0.20 -0.02 0.12 -0.04 2.09 1.94 1ba5A14 GLU 10 HB3 0.15 0.04 0.04 -0.04 1.99 2.18 1ba5A14 GLU 10 HG2 0.02 0.04 -0.06 -0.04 2.34 2.30 1ba5A14 GLU 10 HG3 -0.62 0.06 0.03 -0.04 2.34 1.77 1ba5A14 ASP 11 H 0.12 0.57 -0.25 -0.55 8.40 8.29 1ba5A14 ASP 11 HA 0.30 0.01 0.34 -0.75 4.63 4.52 1ba5A14 ASP 11 HB2 0.20 0.02 -0.11 -0.04 2.71 2.78 1ba5A14 ASP 11 HB3 0.16 0.06 0.02 -0.04 2.70 2.90 1ba5A14 LYS 12 H 0.04 0.56 -0.22 -0.55 8.42 8.24 1ba5A14 LYS 12 HA 0.07 0.02 0.44 -0.75 4.32 4.10 1ba5A14 LYS 12 HB2 0.10 0.03 0.14 -0.04 1.87 2.10 1ba5A14 LYS 12 HB3 -0.02 0.11 0.20 -0.04 1.79 2.03 1ba5A14 LYS 12 HG2 0.07 -0.01 -0.02 -0.04 1.46 1.46 1ba5A14 LYS 12 HG3 0.01 -0.01 -0.20 -0.04 1.46 1.22 1ba5A14 LYS 12 HD2 0.06 -0.07 0.09 -0.04 1.69 1.72 1ba5A14 LYS 12 HD3 0.09 0.01 0.04 -0.04 1.68 1.77 1ba5A14 LYS 12 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 1ba5A14 LYS 12 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 1ba5A14 ASN 13 H -0.13 0.59 -0.12 -0.55 8.53 8.32 1ba5A14 ASN 13 HA -0.47 0.01 0.35 -0.75 4.76 3.91 1ba5A14 ASN 13 HB2 -0.49 0.06 0.11 -0.04 2.88 2.52 1ba5A14 ASN 13 HB3 -0.67 -0.02 -0.04 -0.04 2.79 2.01 1ba5A14 ASN 13 HD21 -0.41 -0.06 -0.18 -0.04 7.03 6.34 1ba5A14 ASN 13 HD22 -0.16 -0.03 -0.12 -0.04 7.74 7.39 1ba5A14 LEU 14 H 0.07 0.51 -0.32 -0.55 8.37 8.08 1ba5A14 LEU 14 HA 0.31 -0.02 0.37 -0.75 4.35 4.25 1ba5A14 LEU 14 HB2 0.62 0.01 0.08 -0.04 1.64 2.30 1ba5A14 LEU 14 HB3 0.33 0.16 0.16 -0.04 1.64 2.24 1ba5A14 LEU 14 HG 0.22 0.02 -0.20 -0.04 1.64 1.64 1ba5A14 LEU 14 HD13 0.35 -0.02 0.01 -0.04 0.93 1.23 1ba5A14 LEU 14 HD23 0.39 -0.01 -0.06 -0.04 0.89 1.17 1ba5A14 ARG 15 H 0.14 0.47 -0.09 -0.55 8.46 8.43 1ba5A14 ARG 15 HA 0.19 0.02 0.35 -0.75 4.34 4.15 1ba5A14 ARG 15 HB2 0.12 0.09 0.21 -0.04 1.90 2.28 1ba5A14 ARG 15 HB3 0.16 -0.00 -0.02 -0.04 1.80 1.90 1ba5A14 ARG 15 HG2 0.49 -0.01 0.02 -0.04 1.67 2.12 1ba5A14 ARG 15 HG3 0.30 0.07 0.07 -0.04 1.67 2.06 1ba5A14 ARG 15 HD2 0.13 -0.01 0.00 -0.04 3.22 3.30 1ba5A14 ARG 15 HD3 0.16 0.00 -0.02 -0.04 3.22 3.32 1ba5A14 SER 16 H -0.02 0.56 -0.01 -0.55 8.46 8.44 1ba5A14 SER 16 HA 0.00 0.02 0.32 -0.75 4.49 4.07 1ba5A14 SER 16 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.91 1ba5A14 SER 16 HB3 0.00 -0.01 0.09 -0.04 3.93 3.96 1ba5A14 GLY 17 H -0.24 0.57 -0.27 -0.55 8.43 7.94 1ba5A14 GLY 17 HA2 0.35 -0.01 0.38 -0.51 4.01 4.21 1ba5A14 GLY 17 HA3 0.03 0.09 0.33 -0.51 4.01 3.94 1ba5A14 VAL 18 H -0.18 0.66 -0.01 -0.55 8.24 8.16 1ba5A14 VAL 18 HA -0.25 -0.09 0.27 -0.75 4.13 3.30 1ba5A14 VAL 18 HB -0.97 0.15 0.10 -0.04 2.12 1.36 1ba5A14 VAL 18 HG13 -0.65 -0.04 -0.17 -0.04 0.97 0.06 1ba5A14 VAL 18 HG23 -0.67 -0.02 -0.00 -0.04 0.95 0.22 1ba5A14 ARG 19 H -0.11 0.59 -0.26 -0.55 8.46 8.13 1ba5A14 ARG 19 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 1ba5A14 ARG 19 HB2 -0.00 0.08 0.09 -0.04 1.90 2.03 1ba5A14 ARG 19 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.66 1ba5A14 ARG 19 HG2 0.11 -0.04 -0.01 -0.04 1.67 1.69 1ba5A14 ARG 19 HG3 0.12 0.03 0.01 -0.04 1.67 1.80 1ba5A14 ARG 19 HD2 0.10 -0.05 -0.26 -0.04 3.22 2.97 1ba5A14 ARG 19 HD3 0.07 -0.02 -0.07 -0.04 3.22 3.15 1ba5A14 LYS 20 H -0.08 0.55 -0.14 -0.55 8.42 8.19 1ba5A14 LYS 20 HA -0.19 -0.02 0.43 -0.75 4.32 3.79 1ba5A14 LYS 20 HB2 -0.25 0.10 0.22 -0.04 1.87 1.90 1ba5A14 LYS 20 HB3 -0.74 -0.09 -0.00 -0.04 1.79 0.92 1ba5A14 LYS 20 HG2 -0.17 -0.06 0.03 -0.04 1.46 1.22 1ba5A14 LYS 20 HG3 -0.09 0.01 0.06 -0.04 1.46 1.40 1ba5A14 LYS 20 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 1ba5A14 LYS 20 HD3 0.08 0.02 -0.17 -0.04 1.68 1.57 1ba5A14 LYS 20 HE2 -0.29 0.02 -0.03 -0.04 2.99 2.65 1ba5A14 LYS 20 HE3 -0.19 -0.02 -0.02 -0.04 2.99 2.72 1ba5A14 TYR 21 H -0.06 0.59 -0.02 -0.55 8.29 8.25 1ba5A14 TYR 21 HA -0.05 0.10 0.74 -0.75 4.56 4.59 1ba5A14 TYR 21 HB2 -0.06 -0.04 0.20 -0.04 3.06 3.11 1ba5A14 TYR 21 HB3 -0.05 -0.06 0.08 -0.04 2.98 2.90 1ba5A14 TYR 21 HD2 0.05 0.07 0.03 -0.04 7.15 7.26 1ba5A14 TYR 21 HE2 -0.12 -0.02 -0.03 -0.04 6.85 6.65 1ba5A14 GLY 22 H -0.03 0.09 0.17 -0.55 8.43 8.12 1ba5A14 GLY 22 HA2 -0.13 0.20 0.37 -0.51 4.01 3.94 1ba5A14 GLY 22 HA3 -0.11 0.10 0.58 -0.51 4.01 4.07 1ba5A14 GLU 23 H -0.20 0.19 0.15 -0.55 8.60 8.19 1ba5A14 GLU 23 HA -1.25 0.05 0.49 -0.75 4.29 2.83 1ba5A14 GLU 23 HB2 -0.05 0.05 0.08 -0.04 2.09 2.13 1ba5A14 GLU 23 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 1ba5A14 GLU 23 HG2 -0.20 -0.01 -0.01 -0.04 2.34 2.08 1ba5A14 GLU 23 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 1ba5A14 GLY 24 H -1.34 0.14 0.08 -0.55 8.43 6.76 1ba5A14 GLY 24 HA2 -0.09 0.01 0.41 -0.51 4.01 3.83 1ba5A14 GLY 24 HA3 -0.19 0.23 0.59 -0.51 4.01 4.13 1ba5A14 ASN 25 H -0.51 0.47 -0.95 -0.55 8.53 7.00 1ba5A14 ASN 25 HA -0.16 0.08 0.57 -0.75 4.76 4.50 1ba5A14 ASN 25 HB2 -0.15 0.09 0.00 -0.04 2.88 2.78 1ba5A14 ASN 25 HB3 -0.22 0.16 0.07 -0.04 2.79 2.76 1ba5A14 ASN 25 HD21 -0.04 0.11 -0.00 -0.04 7.03 7.07 1ba5A14 ASN 25 HD22 -0.07 0.01 0.02 -0.04 7.74 7.66 1ba5A14 TRP 26 H -0.17 0.57 -0.44 -0.55 7.97 7.39 1ba5A14 TRP 26 HA -0.08 0.12 0.38 -0.75 4.62 4.28 1ba5A14 TRP 26 HB2 -0.06 0.04 0.05 -0.04 3.23 3.21 1ba5A14 TRP 26 HB3 -0.11 0.02 0.02 -0.04 3.23 3.12 1ba5A14 TRP 26 HD1 -0.03 0.10 0.08 -0.04 7.22 7.34 1ba5A14 TRP 26 HE1 0.01 0.07 0.08 -0.04 10.20 10.32 1ba5A14 TRP 26 HE3 -0.16 0.01 -0.04 -0.04 7.59 7.35 1ba5A14 TRP 26 HZ2 0.04 0.06 -0.02 -0.04 7.44 7.48 1ba5A14 TRP 26 HZ3 -0.26 0.07 -0.06 -0.04 7.13 6.84 1ba5A14 TRP 26 HH2 -0.39 0.09 -0.08 -0.04 7.19 6.77 1ba5A14 SER 27 H 0.05 0.13 -0.19 -0.55 8.46 7.90 1ba5A14 SER 27 HA 0.01 0.09 0.36 -0.75 4.49 4.20 1ba5A14 SER 27 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 1ba5A14 SER 27 HB3 -0.03 0.08 0.01 -0.04 3.93 3.95 1ba5A14 LYS 28 H -0.10 0.13 -0.24 -0.55 8.42 7.66 1ba5A14 LYS 28 HA -0.33 0.10 0.43 -0.75 4.32 3.77 1ba5A14 LYS 28 HB2 -0.20 0.05 0.12 -0.04 1.87 1.80 1ba5A14 LYS 28 HB3 -0.37 0.06 -0.04 -0.04 1.79 1.39 1ba5A14 LYS 28 HG2 -0.10 0.05 0.01 -0.04 1.46 1.39 1ba5A14 LYS 28 HG3 -0.21 0.02 0.03 -0.04 1.46 1.25 1ba5A14 LYS 28 HD2 -0.13 -0.05 -0.14 -0.04 1.69 1.33 1ba5A14 LYS 28 HD3 -0.10 -0.03 -0.00 -0.04 1.68 1.51 1ba5A14 LYS 28 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1ba5A14 LYS 28 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.94 1ba5A14 ILE 29 H -0.04 0.27 -0.17 -0.55 8.25 7.76 1ba5A14 ILE 29 HA 0.31 0.03 0.36 -0.75 4.18 4.13 1ba5A14 ILE 29 HB 0.24 0.02 0.16 -0.04 1.89 2.27 1ba5A14 ILE 29 HG12 -0.03 0.11 0.09 -0.04 1.49 1.61 1ba5A14 ILE 29 HG13 -0.06 -0.05 -0.08 -0.04 1.21 0.98 1ba5A14 ILE 29 HG23 0.38 -0.00 -0.11 -0.04 0.93 1.15 1ba5A14 ILE 29 HD13 0.25 0.01 -0.17 -0.04 0.88 0.94 1ba5A14 LEU 30 H 0.07 0.58 -0.19 -0.55 8.37 8.29 1ba5A14 LEU 30 HA 0.25 0.06 0.45 -0.75 4.35 4.35 1ba5A14 LEU 30 HB2 0.01 0.11 0.11 -0.04 1.64 1.82 1ba5A14 LEU 30 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 1ba5A14 LEU 30 HG -0.05 -0.05 0.03 -0.04 1.64 1.53 1ba5A14 LEU 30 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1ba5A14 LEU 30 HD23 -0.09 0.01 0.04 -0.04 0.89 0.82 1ba5A14 LEU 31 H -0.12 0.20 -0.55 -0.55 8.37 7.36 1ba5A14 LEU 31 HA -0.10 0.04 0.49 -0.75 4.35 4.02 1ba5A14 LEU 31 HB2 -0.25 0.09 0.18 -0.04 1.64 1.61 1ba5A14 LEU 31 HB3 -0.58 -0.00 0.09 -0.04 1.64 1.11 1ba5A14 LEU 31 HG -0.12 -0.02 0.01 -0.04 1.64 1.47 1ba5A14 LEU 31 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 1ba5A14 LEU 31 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.65 1ba5A14 HIS 32 H -0.41 0.58 0.08 -0.55 8.41 8.13 1ba5A14 HIS 32 HA -0.21 0.00 0.39 -0.75 4.63 4.05 1ba5A14 HIS 32 HB2 -0.37 0.02 0.12 -0.04 3.26 2.99 1ba5A14 HIS 32 HB3 -0.58 -0.05 0.02 -0.04 3.20 2.55 1ba5A14 HIS 32 HD2 -0.11 0.00 -0.02 -0.04 6.97 6.80 1ba5A14 HIS 32 HE1 -0.63 -0.06 -0.03 -0.04 7.75 6.99 1ba5A14 TYR 33 H 0.19 0.62 -0.06 -0.55 8.29 8.48 1ba5A14 TYR 33 HA -0.01 0.10 0.84 -0.75 4.56 4.74 1ba5A14 TYR 33 HB2 0.04 -0.02 -0.01 -0.04 3.06 3.02 1ba5A14 TYR 33 HB3 -0.21 -0.07 -0.05 -0.04 2.98 2.61 1ba5A14 TYR 33 HD2 0.14 0.08 0.02 -0.04 7.15 7.35 1ba5A14 TYR 33 HE2 0.18 -0.02 -0.02 -0.04 6.85 6.95 1ba5A14 LYS 34 H 0.00 0.12 0.03 -0.55 8.42 8.01 1ba5A14 LYS 34 HA 0.08 0.26 0.68 -0.75 4.32 4.59 1ba5A14 LYS 34 HB2 -0.01 0.06 0.07 -0.04 1.87 1.95 1ba5A14 LYS 34 HB3 -0.04 -0.10 0.20 -0.04 1.79 1.81 1ba5A14 LYS 34 HG2 -0.00 0.20 -0.05 -0.04 1.46 1.57 1ba5A14 LYS 34 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1ba5A14 LYS 34 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.59 1ba5A14 LYS 34 HD3 -0.06 -0.09 -0.02 -0.04 1.68 1.48 1ba5A14 LYS 34 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 1ba5A14 LYS 34 HE3 -0.04 -0.09 0.00 -0.04 2.99 2.83 1ba5A14 PHE 35 H 0.38 0.30 0.15 -0.55 8.34 8.62 1ba5A14 PHE 35 HA -0.17 0.00 0.42 -0.75 4.62 4.13 1ba5A14 PHE 35 HB2 -0.15 0.09 0.04 -0.04 3.15 3.09 1ba5A14 PHE 35 HB3 -0.35 -0.20 0.06 -0.04 3.06 2.53 1ba5A14 PHE 35 HD2 -0.28 0.10 -0.00 -0.04 7.28 7.06 1ba5A14 PHE 35 HE2 0.21 0.07 -0.12 -0.04 7.38 7.50 1ba5A14 PHE 35 HZ 0.05 0.02 -0.23 -0.04 7.32 7.12 1ba5A14 ASN 36 H -0.19 0.01 0.11 -0.55 8.53 7.92 1ba5A14 ASN 36 HA -0.10 0.17 0.42 -0.75 4.76 4.49 1ba5A14 ASN 36 HB2 -0.24 -0.16 0.18 -0.04 2.88 2.62 1ba5A14 ASN 36 HB3 -0.12 0.09 0.05 -0.04 2.79 2.77 1ba5A14 ASN 36 HD21 -0.10 0.08 0.03 -0.04 7.03 7.00 1ba5A14 ASN 36 HD22 -0.13 -0.02 0.02 -0.04 7.74 7.58 1ba5A14 ASN 37 H -0.18 0.05 -0.05 -0.55 8.53 7.80 1ba5A14 ASN 37 HA -0.07 0.24 0.53 -0.75 4.76 4.71 1ba5A14 ASN 37 HB2 -0.07 -0.04 0.07 -0.04 2.88 2.79 1ba5A14 ASN 37 HB3 -0.06 -0.00 0.14 -0.04 2.79 2.83 1ba5A14 ASN 37 HD21 -0.04 -0.04 0.05 -0.04 7.03 6.96 1ba5A14 ASN 37 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.67 1ba5A14 ARG 38 H -0.15 0.19 -0.18 -0.55 8.46 7.78 1ba5A14 ARG 38 HA -0.15 0.08 0.69 -0.75 4.34 4.20 1ba5A14 ARG 38 HB2 -0.36 -0.00 0.09 -0.04 1.90 1.58 1ba5A14 ARG 38 HB3 -0.38 0.06 -0.06 -0.04 1.80 1.39 1ba5A14 ARG 38 HG2 -1.45 0.03 -0.04 -0.04 1.67 0.17 1ba5A14 ARG 38 HG3 -0.35 0.05 -0.05 -0.04 1.67 1.28 1ba5A14 ARG 38 HD2 -0.34 0.12 -0.36 -0.04 3.22 2.59 1ba5A14 ARG 38 HD3 -0.40 -0.16 -0.04 -0.04 3.22 2.58 1ba5A14 THR 39 H -0.10 0.13 0.19 -0.55 8.28 7.95 1ba5A14 THR 39 HA -0.11 0.25 0.59 -0.75 4.39 4.36 1ba5A14 THR 39 HB -0.07 -0.07 0.17 -0.04 4.32 4.31 1ba5A14 THR 39 HG23 -0.05 0.08 -0.01 -0.04 1.22 1.19 1ba5A14 SER 40 H -0.11 0.24 0.16 -0.55 8.46 8.20 1ba5A14 SER 40 HA -0.48 0.10 0.38 -0.75 4.49 3.74 1ba5A14 SER 40 HB2 -0.00 0.05 0.08 -0.04 3.95 4.03 1ba5A14 SER 40 HB3 -0.01 0.07 0.14 -0.04 3.93 4.09 1ba5A14 VAL 41 H -0.11 0.09 -0.15 -0.55 8.24 7.52 1ba5A14 VAL 41 HA -0.09 0.13 0.48 -0.75 4.13 3.90 1ba5A14 VAL 41 HB -0.03 0.05 0.09 -0.04 2.12 2.18 1ba5A14 VAL 41 HG13 -0.04 0.00 0.01 -0.04 0.97 0.90 1ba5A14 VAL 41 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1ba5A14 MET 42 H -0.10 0.02 -0.24 -0.55 8.47 7.59 1ba5A14 MET 42 HA 0.02 0.10 0.38 -0.75 4.52 4.26 1ba5A14 MET 42 HB2 -0.05 -0.01 0.17 -0.04 2.15 2.22 1ba5A14 MET 42 HB3 0.19 0.05 0.02 -0.04 2.03 2.25 1ba5A14 MET 42 HG2 0.06 0.09 0.06 -0.04 2.63 2.79 1ba5A14 MET 42 HG3 -0.01 -0.07 0.08 -0.04 2.56 2.51 1ba5A14 MET 42 HE3 0.01 0.02 0.05 -0.04 2.10 2.13 1ba5A14 LEU 43 H -0.32 0.53 -0.24 -0.55 8.37 7.79 1ba5A14 LEU 43 HA -0.05 0.02 0.35 -0.75 4.35 3.92 1ba5A14 LEU 43 HB2 -1.33 0.07 0.11 -0.04 1.64 0.45 1ba5A14 LEU 43 HB3 -2.03 -0.01 -0.04 -0.04 1.64 -0.48 1ba5A14 LEU 43 HG -0.41 -0.08 -0.10 -0.04 1.64 1.02 1ba5A14 LEU 43 HD13 -0.49 0.00 -0.18 -0.04 0.93 0.22 1ba5A14 LEU 43 HD23 -0.58 -0.00 -0.04 -0.04 0.89 0.22 1ba5A14 LYS 44 H -0.53 0.47 -0.14 -0.55 8.42 7.67 1ba5A14 LYS 44 HA 0.17 0.01 0.40 -0.75 4.32 4.14 1ba5A14 LYS 44 HB2 -0.06 0.06 0.23 -0.04 1.87 2.06 1ba5A14 LYS 44 HB3 0.10 0.02 0.01 -0.04 1.79 1.88 1ba5A14 LYS 44 HG2 0.55 -0.06 0.07 -0.04 1.46 1.99 1ba5A14 LYS 44 HG3 -0.09 0.12 0.13 -0.04 1.46 1.57 1ba5A14 LYS 44 HD2 0.21 0.03 0.02 -0.04 1.69 1.91 1ba5A14 LYS 44 HD3 0.38 -0.04 0.03 -0.04 1.68 2.00 1ba5A14 LYS 44 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1ba5A14 LYS 44 HE3 0.10 0.01 -0.01 -0.04 2.99 3.04 1ba5A14 ASP 45 H -0.05 0.61 -0.05 -0.55 8.40 8.36 1ba5A14 ASP 45 HA 0.00 0.03 0.35 -0.75 4.63 4.26 1ba5A14 ASP 45 HB2 -0.02 0.02 0.16 -0.04 2.71 2.84 1ba5A14 ASP 45 HB3 -0.02 -0.00 0.00 -0.04 2.70 2.63 1ba5A14 ARG 46 H -0.05 0.62 -0.08 -0.55 8.46 8.41 1ba5A14 ARG 46 HA -0.19 0.02 0.37 -0.75 4.34 3.78 1ba5A14 ARG 46 HB2 -0.20 0.08 0.14 -0.04 1.90 1.88 1ba5A14 ARG 46 HB3 -0.36 0.01 0.10 -0.04 1.80 1.50 1ba5A14 ARG 46 HG2 -2.26 -0.08 -0.02 -0.04 1.67 -0.73 1ba5A14 ARG 46 HG3 -0.68 -0.01 -0.05 -0.04 1.67 0.89 1ba5A14 ARG 46 HD2 -0.39 0.02 0.03 -0.04 3.22 2.84 1ba5A14 ARG 46 HD3 -0.30 0.02 0.02 -0.04 3.22 2.92 1ba5A14 TRP 47 H 0.13 0.63 -0.08 -0.55 7.97 8.10 1ba5A14 TRP 47 HA -0.04 -0.03 0.36 -0.75 4.62 4.15 1ba5A14 TRP 47 HB2 0.13 -0.05 0.11 -0.04 3.23 3.37 1ba5A14 TRP 47 HB3 0.12 0.09 0.17 -0.04 3.23 3.57 1ba5A14 TRP 47 HD1 0.26 -0.02 -0.07 -0.04 7.22 7.35 1ba5A14 TRP 47 HE1 0.10 0.00 -0.06 -0.04 10.20 10.21 1ba5A14 TRP 47 HE3 0.08 -0.05 -0.05 -0.04 7.59 7.54 1ba5A14 TRP 47 HZ2 0.06 0.03 -0.06 -0.04 7.44 7.42 1ba5A14 TRP 47 HZ3 0.07 -0.05 -0.09 -0.04 7.13 7.02 1ba5A14 TRP 47 HH2 0.05 0.02 -0.03 -0.04 7.19 7.19 1ba5A14 ARG 48 H 0.12 0.65 -0.11 -0.55 8.46 8.57 1ba5A14 ARG 48 HA -0.22 0.05 0.35 -0.75 4.34 3.77 1ba5A14 ARG 48 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 1ba5A14 ARG 48 HB3 -0.02 -0.03 -0.03 -0.04 1.80 1.68 1ba5A14 ARG 48 HG2 0.26 -0.03 0.09 -0.04 1.67 1.95 1ba5A14 ARG 48 HG3 0.13 -0.10 -0.02 -0.04 1.67 1.64 1ba5A14 ARG 48 HD2 0.03 0.06 0.03 -0.04 3.22 3.29 1ba5A14 ARG 48 HD3 0.18 -0.07 0.00 -0.04 3.22 3.29 1ba5A14 THR 49 H -0.08 0.58 -0.11 -0.55 8.28 8.11 1ba5A14 THR 49 HA -0.09 0.01 0.33 -0.75 4.39 3.88 1ba5A14 THR 49 HB -0.12 0.03 0.15 -0.04 4.32 4.34 1ba5A14 THR 49 HG23 -0.08 -0.02 -0.07 -0.04 1.22 1.00 1ba5A14 MET 50 H -0.18 0.60 -0.11 -0.55 8.47 8.23 1ba5A14 MET 50 HA -0.15 -0.01 0.45 -0.75 4.52 4.06 1ba5A14 MET 50 HB2 -0.17 0.05 0.13 -0.04 2.15 2.12 1ba5A14 MET 50 HB3 -0.22 0.05 0.08 -0.04 2.03 1.91 1ba5A14 MET 50 HG2 -0.12 -0.00 -0.02 -0.04 2.63 2.45 1ba5A14 MET 50 HG3 -0.11 -0.03 0.07 -0.04 2.56 2.45 1ba5A14 MET 50 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 1ba5A14 LYS 51 H -0.47 0.66 -0.18 -0.55 8.42 7.88 1ba5A14 LYS 51 HA -0.38 0.00 0.50 -0.75 4.32 3.69 1ba5A14 LYS 51 HB2 -1.56 -0.05 0.11 -0.04 1.87 0.33 1ba5A14 LYS 51 HB3 -0.79 0.03 0.19 -0.04 1.79 1.18 1ba5A14 LYS 51 HG2 -0.51 -0.06 0.04 -0.04 1.46 0.89 1ba5A14 LYS 51 HG3 -0.31 0.02 0.07 -0.04 1.46 1.20 1ba5A14 LYS 51 HD2 -0.57 -0.01 -0.02 -0.04 1.69 1.05 1ba5A14 LYS 51 HD3 -0.34 -0.04 -0.02 -0.04 1.68 1.25 1ba5A14 LYS 51 HE2 -0.18 0.05 -0.08 -0.04 2.99 2.74 1ba5A14 LYS 51 HE3 -0.10 -0.04 -0.04 -0.04 2.99 2.77 1ba5A14 LYS 52 H -0.18 0.33 -0.49 -0.55 8.42 7.53 1ba5A14 LYS 52 HA -0.11 0.10 0.77 -0.75 4.32 4.32 1ba5A14 LYS 52 HB2 -0.11 0.21 -0.12 -0.04 1.87 1.80 1ba5A14 LYS 52 HB3 -0.10 0.10 0.07 -0.04 1.79 1.82 1ba5A14 LYS 52 HG2 -0.06 -0.08 0.00 -0.04 1.46 1.28 1ba5A14 LYS 52 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.36 1ba5A14 LYS 52 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1ba5A14 LYS 52 HD3 -0.06 0.04 -0.02 -0.04 1.68 1.60 1ba5A14 LYS 52 HE2 -0.05 -0.08 -0.14 -0.04 2.99 2.67 1ba5A14 LYS 52 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1ba5A14 LEU 53 H -0.10 0.25 0.11 -0.55 8.37 8.08 1ba5A14 LEU 53 HA -0.06 0.04 0.24 -0.75 4.35 3.82 1ba5A14 LEU 53 HB2 -0.07 -0.02 -0.27 -0.04 1.64 1.24 1ba5A14 LEU 53 HB3 -0.05 0.16 0.29 -0.04 1.64 2.00 1ba5A14 LEU 53 HG -0.04 -0.03 0.08 -0.04 1.64 1.61 1ba5A14 LEU 53 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 1ba5A14 LEU 53 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83