============================================================================= 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 -4.057 4.813 -1.536 -99.200 -91.000 TRP6 6 1.020 -2.674 2.872 -1.302 -99.200 -91.000 TRP 8 1.040 -10.443 -1.766 6.444 -99.200 -91.000 TRP6 8 1.020 -10.528 -4.159 6.487 -99.200 -91.000 TYR 21 0.840 5.787 -10.696 0.200 -99.200 -91.000 TRP 26 1.040 7.607 -0.090 -2.761 -99.200 -91.000 TRP6 26 1.020 6.230 -0.411 -0.829 -99.200 -91.000 HIS 32 0.900 4.851 -12.640 -4.167 -99.200 -91.000 TYR 33 0.840 -0.200 -9.609 1.158 -99.200 -91.000 PHE 35 1.000 -0.987 -3.817 -2.524 -99.200 -91.000 TRP 47 1.040 5.688 1.113 5.136 -99.200 -91.000 TRP6 47 1.020 4.349 0.055 6.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba5A6 ARG 1 HA 0.02 -0.03 0.17 -0.75 4.34 3.74 1ba5A6 ARG 1 HB2 0.01 0.02 -0.03 -0.04 1.90 1.86 1ba5A6 ARG 1 HB3 0.02 -0.08 0.01 -0.04 1.80 1.71 1ba5A6 ARG 1 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 1ba5A6 ARG 1 HG3 0.01 0.03 0.04 -0.04 1.67 1.70 1ba5A6 ARG 1 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 1ba5A6 ARG 1 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 1ba5A6 LYS 2 H 0.03 0.10 -0.01 -0.55 8.42 7.98 1ba5A6 LYS 2 HA 0.03 0.18 0.50 -0.75 4.32 4.28 1ba5A6 LYS 2 HB2 0.06 0.04 0.08 -0.04 1.87 2.00 1ba5A6 LYS 2 HB3 0.06 -0.09 0.07 -0.04 1.79 1.78 1ba5A6 LYS 2 HG2 0.05 -0.05 0.06 -0.04 1.46 1.49 1ba5A6 LYS 2 HG3 0.06 0.08 0.03 -0.04 1.46 1.59 1ba5A6 LYS 2 HD2 0.11 -0.22 -0.08 -0.04 1.69 1.46 1ba5A6 LYS 2 HD3 0.11 0.04 0.02 -0.04 1.68 1.81 1ba5A6 LYS 2 HE2 0.08 0.04 0.02 -0.04 2.99 3.09 1ba5A6 LYS 2 HE3 0.10 -0.08 0.01 -0.04 2.99 2.98 1ba5A6 ARG 3 H 0.01 0.64 -0.56 -0.55 8.46 8.00 1ba5A6 ARG 3 HA -0.00 0.10 0.26 -0.75 4.34 3.93 1ba5A6 ARG 3 HB2 -0.00 -0.03 -0.11 -0.04 1.90 1.72 1ba5A6 ARG 3 HB3 -0.01 0.03 0.10 -0.04 1.80 1.87 1ba5A6 ARG 3 HG2 -0.00 0.05 0.04 -0.04 1.67 1.72 1ba5A6 ARG 3 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 1ba5A6 ARG 3 HD2 0.00 0.04 -0.01 -0.04 3.22 3.22 1ba5A6 ARG 3 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 1ba5A6 GLN 4 H -0.03 0.09 0.22 -0.55 8.47 8.19 1ba5A6 GLN 4 HA -0.06 0.07 0.44 -0.75 4.36 4.06 1ba5A6 GLN 4 HB2 -0.10 -0.04 0.16 -0.04 2.15 2.13 1ba5A6 GLN 4 HB3 -0.05 0.12 -0.14 -0.04 2.02 1.92 1ba5A6 GLN 4 HG2 -0.05 -0.07 -0.12 -0.04 2.40 2.13 1ba5A6 GLN 4 HG3 -0.08 0.03 -0.09 -0.04 2.39 2.20 1ba5A6 GLN 4 HE21 -0.09 -0.02 0.03 -0.04 6.97 6.85 1ba5A6 GLN 4 HE22 -0.05 0.00 0.03 -0.04 7.69 7.63 1ba5A6 ALA 5 H -0.04 0.39 0.15 -0.55 8.40 8.36 1ba5A6 ALA 5 HA -0.19 0.11 0.54 -0.75 4.34 4.05 1ba5A6 ALA 5 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 1ba5A6 TRP 6 H 0.14 0.16 -0.02 -0.55 7.97 7.71 1ba5A6 TRP 6 HA 0.05 0.09 0.59 -0.75 4.62 4.60 1ba5A6 TRP 6 HB2 0.04 -0.02 0.04 -0.04 3.23 3.24 1ba5A6 TRP 6 HB3 0.05 0.03 0.01 -0.04 3.23 3.28 1ba5A6 TRP 6 HD1 0.02 -0.07 -0.20 -0.04 7.22 6.93 1ba5A6 TRP 6 HE1 -0.01 -0.05 -0.04 -0.04 10.20 10.05 1ba5A6 TRP 6 HE3 0.07 -0.08 -0.19 -0.04 7.59 7.35 1ba5A6 TRP 6 HZ2 -0.08 -0.07 -0.19 -0.04 7.44 7.06 1ba5A6 TRP 6 HZ3 0.22 0.13 -0.16 -0.04 7.13 7.27 1ba5A6 TRP 6 HH2 -0.07 -0.04 -0.08 -0.04 7.19 6.96 1ba5A6 LEU 7 H 0.13 0.12 -0.01 -0.55 8.37 8.07 1ba5A6 LEU 7 HA 0.19 0.23 0.67 -0.75 4.35 4.68 1ba5A6 LEU 7 HB2 0.09 -0.01 0.06 -0.04 1.64 1.75 1ba5A6 LEU 7 HB3 0.16 -0.09 0.12 -0.04 1.64 1.80 1ba5A6 LEU 7 HG 0.10 0.05 0.02 -0.04 1.64 1.76 1ba5A6 LEU 7 HD13 0.04 0.00 -0.26 -0.04 0.93 0.67 1ba5A6 LEU 7 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 1ba5A6 TRP 8 H 0.34 0.21 0.16 -0.55 7.97 8.12 1ba5A6 TRP 8 HA 0.10 0.14 0.39 -0.75 4.62 4.49 1ba5A6 TRP 8 HB2 0.05 0.07 0.14 -0.04 3.23 3.45 1ba5A6 TRP 8 HB3 0.05 -0.03 0.12 -0.04 3.23 3.33 1ba5A6 TRP 8 HD1 0.05 0.03 0.03 -0.04 7.22 7.29 1ba5A6 TRP 8 HE1 0.04 0.05 0.00 -0.04 10.20 10.25 1ba5A6 TRP 8 HE3 0.03 -0.06 -0.15 -0.04 7.59 7.37 1ba5A6 TRP 8 HZ2 0.04 0.04 -0.01 -0.04 7.44 7.46 1ba5A6 TRP 8 HZ3 0.02 0.02 -0.04 -0.04 7.13 7.09 1ba5A6 TRP 8 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 1ba5A6 GLU 9 H 0.29 0.06 -0.16 -0.55 8.60 8.25 1ba5A6 GLU 9 HA -0.07 0.12 0.40 -0.75 4.29 3.99 1ba5A6 GLU 9 HB2 0.15 -0.06 0.09 -0.04 2.09 2.23 1ba5A6 GLU 9 HB3 0.02 0.09 -0.06 -0.04 1.99 2.00 1ba5A6 GLU 9 HG2 0.27 -0.00 0.02 -0.04 2.34 2.58 1ba5A6 GLU 9 HG3 0.11 0.05 0.00 -0.04 2.34 2.46 1ba5A6 GLU 10 H 0.07 -0.03 -0.24 -0.55 8.60 7.86 1ba5A6 GLU 10 HA -0.08 0.19 0.33 -0.75 4.29 3.97 1ba5A6 GLU 10 HB2 0.22 -0.04 0.08 -0.04 2.09 2.32 1ba5A6 GLU 10 HB3 0.03 0.09 0.01 -0.04 1.99 2.09 1ba5A6 GLU 10 HG2 -0.07 0.11 -0.04 -0.04 2.34 2.30 1ba5A6 GLU 10 HG3 0.01 -0.13 0.01 -0.04 2.34 2.19 1ba5A6 ASP 11 H 0.20 0.52 -0.28 -0.55 8.40 8.29 1ba5A6 ASP 11 HA 0.26 0.04 0.39 -0.75 4.63 4.56 1ba5A6 ASP 11 HB2 0.17 0.04 -0.01 -0.04 2.71 2.86 1ba5A6 ASP 11 HB3 -0.05 0.06 0.09 -0.04 2.70 2.75 1ba5A6 LYS 12 H -0.29 0.62 -0.07 -0.55 8.42 8.13 1ba5A6 LYS 12 HA -0.23 0.00 0.41 -0.75 4.32 3.74 1ba5A6 LYS 12 HB2 -1.13 0.01 0.14 -0.04 1.87 0.85 1ba5A6 LYS 12 HB3 -0.52 0.11 0.23 -0.04 1.79 1.57 1ba5A6 LYS 12 HG2 -0.17 -0.01 -0.31 -0.04 1.46 0.93 1ba5A6 LYS 12 HG3 -0.28 -0.03 0.02 -0.04 1.46 1.13 1ba5A6 LYS 12 HD2 -0.15 0.00 -0.03 -0.04 1.69 1.47 1ba5A6 LYS 12 HD3 -0.84 -0.01 -0.01 -0.04 1.68 0.78 1ba5A6 LYS 12 HE2 -0.53 -0.04 0.01 -0.04 2.99 2.38 1ba5A6 LYS 12 HE3 -0.18 0.04 -0.01 -0.04 2.99 2.79 1ba5A6 ASN 13 H -0.09 0.67 -0.14 -0.55 8.53 8.42 1ba5A6 ASN 13 HA 0.18 -0.03 0.36 -0.75 4.76 4.53 1ba5A6 ASN 13 HB2 -0.42 0.18 0.12 -0.04 2.88 2.72 1ba5A6 ASN 13 HB3 -0.33 -0.06 0.04 -0.04 2.79 2.40 1ba5A6 ASN 13 HD21 -0.44 0.33 0.01 -0.04 7.03 6.89 1ba5A6 ASN 13 HD22 -0.17 -0.18 -0.13 -0.04 7.74 7.22 1ba5A6 LEU 14 H 0.23 0.37 -0.52 -0.55 8.37 7.91 1ba5A6 LEU 14 HA 0.40 -0.01 0.45 -0.75 4.35 4.44 1ba5A6 LEU 14 HB2 0.53 0.07 0.12 -0.04 1.64 2.32 1ba5A6 LEU 14 HB3 0.20 0.14 0.15 -0.04 1.64 2.09 1ba5A6 LEU 14 HG 0.14 -0.04 -0.13 -0.04 1.64 1.57 1ba5A6 LEU 14 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.98 1ba5A6 LEU 14 HD23 0.03 0.02 -0.07 -0.04 0.89 0.82 1ba5A6 ARG 15 H 0.08 0.48 0.05 -0.55 8.46 8.52 1ba5A6 ARG 15 HA -0.04 0.03 0.39 -0.75 4.34 3.97 1ba5A6 ARG 15 HB2 0.18 0.01 0.03 -0.04 1.90 2.07 1ba5A6 ARG 15 HB3 0.23 0.00 0.08 -0.04 1.80 2.08 1ba5A6 ARG 15 HG2 0.00 0.11 0.25 -0.04 1.67 1.99 1ba5A6 ARG 15 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 1ba5A6 ARG 15 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.11 1ba5A6 ARG 15 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 1ba5A6 SER 16 H 0.00 0.64 -0.10 -0.55 8.46 8.45 1ba5A6 SER 16 HA -0.02 0.06 0.42 -0.75 4.49 4.20 1ba5A6 SER 16 HB2 0.16 0.02 0.08 -0.04 3.95 4.17 1ba5A6 SER 16 HB3 0.14 -0.02 -0.02 -0.04 3.93 3.99 1ba5A6 GLY 17 H -0.19 0.52 -0.15 -0.55 8.43 8.06 1ba5A6 GLY 17 HA2 -0.83 0.01 0.39 -0.51 4.01 3.07 1ba5A6 GLY 17 HA3 -0.55 0.13 0.35 -0.51 4.01 3.42 1ba5A6 VAL 18 H -0.27 0.68 -0.09 -0.55 8.24 8.02 1ba5A6 VAL 18 HA -0.36 -0.08 0.25 -0.75 4.13 3.18 1ba5A6 VAL 18 HB -1.08 0.20 0.11 -0.04 2.12 1.31 1ba5A6 VAL 18 HG13 -1.36 -0.05 -0.10 -0.04 0.97 -0.58 1ba5A6 VAL 18 HG23 -0.36 -0.03 -0.01 -0.04 0.95 0.50 1ba5A6 ARG 19 H -0.29 0.43 -0.39 -0.55 8.46 7.66 1ba5A6 ARG 19 HA -0.11 -0.02 0.36 -0.75 4.34 3.82 1ba5A6 ARG 19 HB2 -0.08 0.16 0.17 -0.04 1.90 2.10 1ba5A6 ARG 19 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.73 1ba5A6 ARG 19 HG2 -0.03 -0.06 0.09 -0.04 1.67 1.63 1ba5A6 ARG 19 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 1ba5A6 ARG 19 HD2 0.07 -0.03 0.04 -0.04 3.22 3.26 1ba5A6 ARG 19 HD3 0.07 -0.00 0.08 -0.04 3.22 3.32 1ba5A6 LYS 20 H -0.21 0.27 -0.67 -0.55 8.42 7.26 1ba5A6 LYS 20 HA -0.17 0.13 0.82 -0.75 4.32 4.34 1ba5A6 LYS 20 HB2 -0.29 0.12 0.18 -0.04 1.87 1.84 1ba5A6 LYS 20 HB3 -0.54 -0.05 -0.00 -0.04 1.79 1.15 1ba5A6 LYS 20 HG2 -0.14 -0.06 -0.01 -0.04 1.46 1.20 1ba5A6 LYS 20 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.26 1ba5A6 LYS 20 HD2 -0.10 0.04 -0.49 -0.04 1.69 1.10 1ba5A6 LYS 20 HD3 -0.08 0.19 -0.06 -0.04 1.68 1.69 1ba5A6 LYS 20 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1ba5A6 LYS 20 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1ba5A6 TYR 21 H -0.18 0.57 0.22 -0.55 8.29 8.35 1ba5A6 TYR 21 HA -0.12 0.05 0.49 -0.75 4.56 4.23 1ba5A6 TYR 21 HB2 -0.21 -0.00 0.04 -0.04 3.06 2.84 1ba5A6 TYR 21 HB3 -0.14 -0.05 0.04 -0.04 2.98 2.79 1ba5A6 TYR 21 HD2 -0.14 0.03 0.04 -0.04 7.15 7.04 1ba5A6 TYR 21 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.75 1ba5A6 GLY 22 H -0.18 0.23 -0.04 -0.55 8.43 7.90 1ba5A6 GLY 22 HA2 -0.20 0.08 0.37 -0.51 4.01 3.76 1ba5A6 GLY 22 HA3 -0.15 0.15 0.63 -0.51 4.01 4.14 1ba5A6 GLU 23 H -0.28 0.15 0.11 -0.55 8.60 8.04 1ba5A6 GLU 23 HA -1.30 -0.02 0.34 -0.75 4.29 2.55 1ba5A6 GLU 23 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 1ba5A6 GLU 23 HB3 -0.29 0.05 0.09 -0.04 1.99 1.79 1ba5A6 GLU 23 HG2 0.04 0.01 0.10 -0.04 2.34 2.44 1ba5A6 GLU 23 HG3 0.00 0.01 -0.12 -0.04 2.34 2.19 1ba5A6 GLY 24 H -2.30 0.09 0.06 -0.55 8.43 5.73 1ba5A6 GLY 24 HA2 -0.46 -0.02 0.40 -0.51 4.01 3.42 1ba5A6 GLY 24 HA3 -0.34 0.29 0.78 -0.51 4.01 4.23 1ba5A6 ASN 25 H -0.62 0.56 -0.44 -0.55 8.53 7.49 1ba5A6 ASN 25 HA -0.21 0.09 0.54 -0.75 4.76 4.43 1ba5A6 ASN 25 HB2 -0.24 0.16 0.07 -0.04 2.88 2.83 1ba5A6 ASN 25 HB3 -0.14 -0.11 0.17 -0.04 2.79 2.67 1ba5A6 ASN 25 HD21 -0.23 0.46 -0.13 -0.04 7.03 7.09 1ba5A6 ASN 25 HD22 -0.13 -0.04 -0.01 -0.04 7.74 7.52 1ba5A6 TRP 26 H -0.39 0.55 -0.62 -0.55 7.97 6.96 1ba5A6 TRP 26 HA -0.16 0.08 0.32 -0.75 4.62 4.11 1ba5A6 TRP 26 HB2 -0.07 0.03 0.08 -0.04 3.23 3.23 1ba5A6 TRP 26 HB3 -0.11 0.06 -0.00 -0.04 3.23 3.13 1ba5A6 TRP 26 HD1 -0.03 0.05 0.08 -0.04 7.22 7.29 1ba5A6 TRP 26 HE1 0.01 0.07 0.04 -0.04 10.20 10.28 1ba5A6 TRP 26 HE3 -0.21 0.03 -0.09 -0.04 7.59 7.27 1ba5A6 TRP 26 HZ2 0.08 0.08 -0.06 -0.04 7.44 7.50 1ba5A6 TRP 26 HZ3 -0.24 0.09 -0.09 -0.04 7.13 6.85 1ba5A6 TRP 26 HH2 -0.21 0.10 -0.08 -0.04 7.19 6.95 1ba5A6 SER 27 H 0.05 0.15 -0.12 -0.55 8.46 8.00 1ba5A6 SER 27 HA 0.01 0.09 0.35 -0.75 4.49 4.19 1ba5A6 SER 27 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 1ba5A6 SER 27 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 1ba5A6 LYS 28 H -0.09 0.11 -0.49 -0.55 8.42 7.39 1ba5A6 LYS 28 HA -0.24 0.13 0.59 -0.75 4.32 4.05 1ba5A6 LYS 28 HB2 -0.21 0.12 0.13 -0.04 1.87 1.88 1ba5A6 LYS 28 HB3 -0.08 0.03 0.03 -0.04 1.79 1.72 1ba5A6 LYS 28 HG2 -0.07 -0.13 -0.01 -0.04 1.46 1.20 1ba5A6 LYS 28 HG3 -0.02 0.07 0.02 -0.04 1.46 1.48 1ba5A6 LYS 28 HD2 -0.08 -0.01 -0.22 -0.04 1.69 1.34 1ba5A6 LYS 28 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1ba5A6 LYS 28 HE2 0.14 0.03 0.00 -0.04 2.99 3.11 1ba5A6 LYS 28 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 1ba5A6 ILE 29 H -0.17 0.57 0.09 -0.55 8.25 8.19 1ba5A6 ILE 29 HA -0.20 0.01 0.35 -0.75 4.18 3.58 1ba5A6 ILE 29 HB 0.05 -0.04 0.09 -0.04 1.89 1.95 1ba5A6 ILE 29 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.26 1ba5A6 ILE 29 HG13 -0.27 0.07 0.01 -0.04 1.21 0.98 1ba5A6 ILE 29 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.76 1ba5A6 ILE 29 HD13 -0.29 -0.01 -0.32 -0.04 0.88 0.22 1ba5A6 LEU 30 H -0.02 0.55 -0.21 -0.55 8.37 8.15 1ba5A6 LEU 30 HA 0.11 -0.01 0.26 -0.75 4.35 3.96 1ba5A6 LEU 30 HB2 -0.02 0.07 0.04 -0.04 1.64 1.69 1ba5A6 LEU 30 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 1ba5A6 LEU 30 HG -0.11 -0.07 0.02 -0.04 1.64 1.44 1ba5A6 LEU 30 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1ba5A6 LEU 30 HD23 -0.17 0.01 0.01 -0.04 0.89 0.70 1ba5A6 LEU 31 H -0.09 0.16 -0.45 -0.55 8.37 7.44 1ba5A6 LEU 31 HA -0.03 0.05 0.50 -0.75 4.35 4.12 1ba5A6 LEU 31 HB2 -0.30 0.10 0.21 -0.04 1.64 1.61 1ba5A6 LEU 31 HB3 -0.26 -0.04 -0.02 -0.04 1.64 1.28 1ba5A6 LEU 31 HG -0.11 -0.04 0.05 -0.04 1.64 1.50 1ba5A6 LEU 31 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.86 1ba5A6 LEU 31 HD23 -0.05 0.04 -0.08 -0.04 0.89 0.76 1ba5A6 HIS 32 H -0.17 0.50 0.04 -0.55 8.41 8.24 1ba5A6 HIS 32 HA 0.07 -0.00 0.43 -0.75 4.63 4.38 1ba5A6 HIS 32 HB2 -0.02 -0.04 0.13 -0.04 3.26 3.29 1ba5A6 HIS 32 HB3 0.30 -0.05 -0.01 -0.04 3.20 3.39 1ba5A6 HIS 32 HD2 -0.77 -0.11 -0.20 -0.04 6.97 5.84 1ba5A6 HIS 32 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 1ba5A6 TYR 33 H 0.46 0.41 0.06 -0.55 8.29 8.67 1ba5A6 TYR 33 HA 0.08 0.05 0.58 -0.75 4.56 4.52 1ba5A6 TYR 33 HB2 0.41 0.09 0.08 -0.04 3.06 3.60 1ba5A6 TYR 33 HB3 -0.03 -0.01 -0.02 -0.04 2.98 2.88 1ba5A6 TYR 33 HD2 0.15 -0.06 -0.01 -0.04 7.15 7.19 1ba5A6 TYR 33 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.84 1ba5A6 LYS 34 H -0.15 0.03 0.11 -0.55 8.42 7.86 1ba5A6 LYS 34 HA -0.04 0.16 0.51 -0.75 4.32 4.20 1ba5A6 LYS 34 HB2 -0.12 0.03 0.10 -0.04 1.87 1.84 1ba5A6 LYS 34 HB3 -0.21 -0.08 0.14 -0.04 1.79 1.60 1ba5A6 LYS 34 HG2 -0.10 0.03 -0.23 -0.04 1.46 1.12 1ba5A6 LYS 34 HG3 -0.06 0.05 -0.00 -0.04 1.46 1.41 1ba5A6 LYS 34 HD2 -0.09 -0.10 -0.09 -0.04 1.69 1.37 1ba5A6 LYS 34 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.51 1ba5A6 LYS 34 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1ba5A6 LYS 34 HE3 -0.05 0.06 -0.00 -0.04 2.99 2.95 1ba5A6 PHE 35 H 0.07 0.40 0.30 -0.55 8.34 8.55 1ba5A6 PHE 35 HA -0.04 0.00 0.61 -0.75 4.62 4.43 1ba5A6 PHE 35 HB2 0.01 0.20 -0.00 -0.04 3.15 3.31 1ba5A6 PHE 35 HB3 -0.06 -0.11 0.09 -0.04 3.06 2.94 1ba5A6 PHE 35 HD2 0.03 0.10 -0.21 -0.04 7.28 7.16 1ba5A6 PHE 35 HE2 0.22 0.02 -0.14 -0.04 7.38 7.43 1ba5A6 PHE 35 HZ 0.13 -0.02 -0.58 -0.04 7.32 6.81 1ba5A6 ASN 36 H 0.05 0.06 0.08 -0.55 8.53 8.17 1ba5A6 ASN 36 HA -0.01 0.25 0.80 -0.75 4.76 5.05 1ba5A6 ASN 36 HB2 -0.08 -0.00 0.04 -0.04 2.88 2.79 1ba5A6 ASN 36 HB3 -0.12 0.05 0.10 -0.04 2.79 2.78 1ba5A6 ASN 36 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.92 1ba5A6 ASN 36 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 1ba5A6 ASN 37 H -0.07 0.16 0.08 -0.55 8.53 8.16 1ba5A6 ASN 37 HA -0.05 0.17 0.50 -0.75 4.76 4.63 1ba5A6 ASN 37 HB2 -0.06 -0.01 0.20 -0.04 2.88 2.98 1ba5A6 ASN 37 HB3 -0.05 -0.00 0.14 -0.04 2.79 2.84 1ba5A6 ASN 37 HD21 -0.03 0.03 -0.02 -0.04 7.03 6.97 1ba5A6 ASN 37 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.68 1ba5A6 ARG 38 H -0.09 0.66 -0.16 -0.55 8.46 8.32 1ba5A6 ARG 38 HA -0.16 0.06 0.63 -0.75 4.34 4.12 1ba5A6 ARG 38 HB2 -0.16 0.02 0.01 -0.04 1.90 1.73 1ba5A6 ARG 38 HB3 -0.24 -0.00 -0.02 -0.04 1.80 1.50 1ba5A6 ARG 38 HG2 -0.19 0.01 -0.07 -0.04 1.67 1.38 1ba5A6 ARG 38 HG3 -0.15 -0.07 -0.00 -0.04 1.67 1.41 1ba5A6 ARG 38 HD2 -1.29 0.10 0.00 -0.04 3.22 1.99 1ba5A6 ARG 38 HD3 -0.42 -0.01 -0.13 -0.04 3.22 2.62 1ba5A6 THR 39 H -0.09 0.14 0.19 -0.55 8.28 7.98 1ba5A6 THR 39 HA -0.08 0.19 0.51 -0.75 4.39 4.25 1ba5A6 THR 39 HB -0.06 -0.17 0.09 -0.04 4.32 4.15 1ba5A6 THR 39 HG23 -0.04 -0.01 0.10 -0.04 1.22 1.23 1ba5A6 SER 40 H -0.08 0.23 0.17 -0.55 8.46 8.24 1ba5A6 SER 40 HA -0.41 0.10 0.39 -0.75 4.49 3.81 1ba5A6 SER 40 HB2 0.03 0.08 0.16 -0.04 3.95 4.18 1ba5A6 SER 40 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 1ba5A6 VAL 41 H -0.08 0.12 -0.11 -0.55 8.24 7.62 1ba5A6 VAL 41 HA -0.05 0.10 0.39 -0.75 4.13 3.82 1ba5A6 VAL 41 HB -0.02 0.04 0.09 -0.04 2.12 2.19 1ba5A6 VAL 41 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 1ba5A6 VAL 41 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1ba5A6 MET 42 H -0.10 0.05 -0.40 -0.55 8.47 7.49 1ba5A6 MET 42 HA 0.04 0.08 0.41 -0.75 4.52 4.30 1ba5A6 MET 42 HB2 -0.03 0.10 0.14 -0.04 2.15 2.32 1ba5A6 MET 42 HB3 0.24 0.07 0.02 -0.04 2.03 2.31 1ba5A6 MET 42 HG2 0.07 0.06 0.04 -0.04 2.63 2.76 1ba5A6 MET 42 HG3 -0.01 -0.11 0.05 -0.04 2.56 2.46 1ba5A6 MET 42 HE3 -0.01 0.01 0.04 -0.04 2.10 2.11 1ba5A6 LEU 43 H -0.35 0.53 -0.13 -0.55 8.37 7.87 1ba5A6 LEU 43 HA -0.21 0.06 0.38 -0.75 4.35 3.82 1ba5A6 LEU 43 HB2 -1.74 0.06 0.13 -0.04 1.64 0.05 1ba5A6 LEU 43 HB3 -2.18 -0.03 -0.03 -0.04 1.64 -0.64 1ba5A6 LEU 43 HG -0.35 -0.02 -0.08 -0.04 1.64 1.14 1ba5A6 LEU 43 HD13 -0.39 -0.01 -0.15 -0.04 0.93 0.33 1ba5A6 LEU 43 HD23 -0.41 0.00 -0.05 -0.04 0.89 0.38 1ba5A6 LYS 44 H -0.59 0.61 -0.08 -0.55 8.42 7.81 1ba5A6 LYS 44 HA 0.33 0.00 0.37 -0.75 4.32 4.27 1ba5A6 LYS 44 HB2 0.11 0.03 0.11 -0.04 1.87 2.09 1ba5A6 LYS 44 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1ba5A6 LYS 44 HG2 0.19 0.00 -0.02 -0.04 1.46 1.59 1ba5A6 LYS 44 HG3 0.17 0.01 -0.11 -0.04 1.46 1.50 1ba5A6 LYS 44 HD2 0.56 -0.02 0.05 -0.04 1.69 2.24 1ba5A6 LYS 44 HD3 0.73 -0.06 0.01 -0.04 1.68 2.32 1ba5A6 LYS 44 HE2 0.22 0.01 -0.02 -0.04 2.99 3.15 1ba5A6 LYS 44 HE3 0.20 0.03 -0.02 -0.04 2.99 3.16 1ba5A6 ASP 45 H -0.07 0.61 -0.15 -0.55 8.40 8.25 1ba5A6 ASP 45 HA -0.01 0.02 0.44 -0.75 4.63 4.33 1ba5A6 ASP 45 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.78 1ba5A6 ASP 45 HB3 -0.03 0.06 0.18 -0.04 2.70 2.87 1ba5A6 ARG 46 H -0.11 0.65 -0.08 -0.55 8.46 8.37 1ba5A6 ARG 46 HA -0.30 0.01 0.36 -0.75 4.34 3.65 1ba5A6 ARG 46 HB2 -0.57 0.03 0.12 -0.04 1.90 1.44 1ba5A6 ARG 46 HB3 -0.35 0.06 0.15 -0.04 1.80 1.62 1ba5A6 ARG 46 HG2 -1.98 -0.02 -0.05 -0.04 1.67 -0.42 1ba5A6 ARG 46 HG3 -0.55 -0.00 -0.18 -0.04 1.67 0.90 1ba5A6 ARG 46 HD2 -0.67 -0.01 0.04 -0.04 3.22 2.53 1ba5A6 ARG 46 HD3 -2.05 -0.01 -0.01 -0.04 3.22 1.11 1ba5A6 TRP 47 H 0.11 0.61 -0.18 -0.55 7.97 7.96 1ba5A6 TRP 47 HA -0.05 0.03 0.42 -0.75 4.62 4.27 1ba5A6 TRP 47 HB2 0.17 -0.01 0.07 -0.04 3.23 3.43 1ba5A6 TRP 47 HB3 0.17 0.09 0.14 -0.04 3.23 3.59 1ba5A6 TRP 47 HD1 0.22 -0.02 -0.05 -0.04 7.22 7.34 1ba5A6 TRP 47 HE1 0.04 0.00 -0.02 -0.04 10.20 10.18 1ba5A6 TRP 47 HE3 0.02 -0.01 -0.04 -0.04 7.59 7.52 1ba5A6 TRP 47 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 1ba5A6 TRP 47 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 1ba5A6 TRP 47 HH2 0.01 0.05 -0.01 -0.04 7.19 7.19 1ba5A6 ARG 48 H 0.05 0.52 -0.19 -0.55 8.46 8.28 1ba5A6 ARG 48 HA -0.26 -0.00 0.42 -0.75 4.34 3.74 1ba5A6 ARG 48 HB2 0.00 0.00 0.14 -0.04 1.90 2.00 1ba5A6 ARG 48 HB3 -0.04 0.11 0.28 -0.04 1.80 2.10 1ba5A6 ARG 48 HG2 -0.08 0.02 -0.26 -0.04 1.67 1.30 1ba5A6 ARG 48 HG3 -0.08 -0.04 0.00 -0.04 1.67 1.52 1ba5A6 ARG 48 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1ba5A6 ARG 48 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1ba5A6 THR 49 H -0.12 0.64 -0.05 -0.55 8.28 8.20 1ba5A6 THR 49 HA -0.12 0.04 0.39 -0.75 4.39 3.94 1ba5A6 THR 49 HB -0.10 -0.02 0.08 -0.04 4.32 4.25 1ba5A6 THR 49 HG23 -0.16 0.03 -0.01 -0.04 1.22 1.04 1ba5A6 MET 50 H -0.21 0.27 -0.56 -0.55 8.47 7.42 1ba5A6 MET 50 HA -0.14 0.03 0.54 -0.75 4.52 4.19 1ba5A6 MET 50 HB2 -0.10 0.10 0.19 -0.04 2.15 2.31 1ba5A6 MET 50 HB3 -0.06 -0.06 0.00 -0.04 2.03 1.88 1ba5A6 MET 50 HG2 -0.06 -0.07 0.00 -0.04 2.63 2.46 1ba5A6 MET 50 HG3 -0.13 0.07 -0.00 -0.04 2.56 2.45 1ba5A6 MET 50 HE3 0.18 0.01 -0.02 -0.04 2.10 2.22 1ba5A6 LYS 51 H -0.59 0.55 -0.03 -0.55 8.42 7.80 1ba5A6 LYS 51 HA -0.58 0.01 0.41 -0.75 4.32 3.41 1ba5A6 LYS 51 HB2 -0.53 0.17 0.21 -0.04 1.87 1.68 1ba5A6 LYS 51 HB3 -0.37 -0.04 0.01 -0.04 1.79 1.35 1ba5A6 LYS 51 HG2 -1.07 -0.03 0.06 -0.04 1.46 0.37 1ba5A6 LYS 51 HG3 -2.30 0.13 0.05 -0.04 1.46 -0.71 1ba5A6 LYS 51 HD2 -0.26 -0.01 0.01 -0.04 1.69 1.39 1ba5A6 LYS 51 HD3 -0.17 -0.05 -0.01 -0.04 1.68 1.40 1ba5A6 LYS 51 HE2 -0.82 -0.01 -0.17 -0.04 2.99 1.94 1ba5A6 LYS 51 HE3 -0.33 0.05 0.02 -0.04 2.99 2.69 1ba5A6 LYS 52 H -0.22 0.27 -0.40 -0.55 8.42 7.52 1ba5A6 LYS 52 HA -0.11 0.08 0.49 -0.75 4.32 4.02 1ba5A6 LYS 52 HB2 -0.08 -0.03 0.14 -0.04 1.87 1.86 1ba5A6 LYS 52 HB3 -0.11 -0.03 0.06 -0.04 1.79 1.66 1ba5A6 LYS 52 HG2 -0.12 0.01 0.04 -0.04 1.46 1.35 1ba5A6 LYS 52 HG3 -0.11 0.12 -0.25 -0.04 1.46 1.18 1ba5A6 LYS 52 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 1ba5A6 LYS 52 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.53 1ba5A6 LYS 52 HE2 -0.06 0.02 0.04 -0.04 2.99 2.95 1ba5A6 LYS 52 HE3 -0.05 -0.06 0.00 -0.04 2.99 2.84 1ba5A6 LEU 53 H -0.14 0.42 -0.89 -0.55 8.37 7.21 1ba5A6 LEU 53 HA -0.07 0.08 0.17 -0.75 4.35 3.78 1ba5A6 LEU 53 HB2 -0.05 0.14 -0.10 -0.04 1.64 1.59 1ba5A6 LEU 53 HB3 -0.03 -0.08 0.06 -0.04 1.64 1.55 1ba5A6 LEU 53 HG -0.06 0.12 -0.03 -0.04 1.64 1.62 1ba5A6 LEU 53 HD13 -0.05 -0.02 -0.15 -0.04 0.93 0.66 1ba5A6 LEU 53 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.80