============================================================================= 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 -4.752 4.390 -2.211 -99.200 -91.000 TRP6 6 1.020 -2.847 3.061 -1.632 -99.200 -91.000 TRP 8 1.040 -12.245 -3.335 3.540 -99.200 -91.000 TRP6 8 1.020 -13.675 -3.161 1.624 -99.200 -91.000 TYR 21 0.840 6.039 -10.254 -0.179 -99.200 -91.000 TRP 26 1.040 7.961 0.231 -2.384 -99.200 -91.000 TRP6 26 1.020 6.669 0.345 -0.370 -99.200 -91.000 HIS 32 0.900 3.555 -12.122 -4.683 -99.200 -91.000 TYR 33 0.840 -0.251 -9.571 1.051 -99.200 -91.000 PHE 35 1.000 -1.615 -2.625 -2.299 -99.200 -91.000 TRP 47 1.040 5.613 1.542 5.093 -99.200 -91.000 TRP6 47 1.020 4.169 0.142 6.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba5A7 ARG 1 HA 0.02 -0.12 0.17 -0.75 4.34 3.65 1ba5A7 ARG 1 HB2 0.02 0.02 -0.00 -0.04 1.90 1.90 1ba5A7 ARG 1 HB3 0.02 -0.02 0.04 -0.04 1.80 1.79 1ba5A7 ARG 1 HG2 0.01 -0.02 0.03 -0.04 1.67 1.66 1ba5A7 ARG 1 HG3 0.02 0.03 0.09 -0.04 1.67 1.76 1ba5A7 ARG 1 HD2 0.02 0.02 0.02 -0.04 3.22 3.23 1ba5A7 ARG 1 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 1ba5A7 LYS 2 H 0.02 0.04 0.07 -0.55 8.42 8.00 1ba5A7 LYS 2 HA 0.03 0.16 0.53 -0.75 4.32 4.28 1ba5A7 LYS 2 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1ba5A7 LYS 2 HB3 0.03 -0.15 0.16 -0.04 1.79 1.78 1ba5A7 LYS 2 HG2 0.04 -0.01 -0.30 -0.04 1.46 1.15 1ba5A7 LYS 2 HG3 0.02 0.05 -0.02 -0.04 1.46 1.47 1ba5A7 LYS 2 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1ba5A7 LYS 2 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1ba5A7 LYS 2 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1ba5A7 LYS 2 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1ba5A7 ARG 3 H 0.05 -0.02 0.05 -0.55 8.46 7.99 1ba5A7 ARG 3 HA 0.09 -0.06 0.36 -0.75 4.34 3.98 1ba5A7 ARG 3 HB2 0.05 0.15 -0.42 -0.04 1.90 1.65 1ba5A7 ARG 3 HB3 0.07 0.04 0.11 -0.04 1.80 1.98 1ba5A7 ARG 3 HG2 0.07 -0.09 -0.00 -0.04 1.67 1.61 1ba5A7 ARG 3 HG3 0.06 0.02 -0.10 -0.04 1.67 1.62 1ba5A7 ARG 3 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.24 1ba5A7 ARG 3 HD3 0.09 0.02 -0.02 -0.04 3.22 3.27 1ba5A7 GLN 4 H 0.09 -0.05 0.03 -0.55 8.47 7.99 1ba5A7 GLN 4 HA 0.07 0.11 0.38 -0.75 4.36 4.17 1ba5A7 GLN 4 HB2 0.10 0.04 0.01 -0.04 2.15 2.26 1ba5A7 GLN 4 HB3 0.07 -0.05 0.13 -0.04 2.02 2.13 1ba5A7 GLN 4 HG2 0.04 0.02 0.01 -0.04 2.40 2.44 1ba5A7 GLN 4 HG3 0.05 0.04 -0.08 -0.04 2.39 2.36 1ba5A7 GLN 4 HE21 0.06 0.05 0.00 -0.04 6.97 7.03 1ba5A7 GLN 4 HE22 0.05 -0.03 0.02 -0.04 7.69 7.70 1ba5A7 ALA 5 H 0.09 0.04 0.14 -0.55 8.40 8.12 1ba5A7 ALA 5 HA 0.19 0.04 0.44 -0.75 4.34 4.26 1ba5A7 ALA 5 HB3 0.16 -0.01 0.09 -0.04 1.41 1.62 1ba5A7 TRP 6 H 0.35 0.04 0.15 -0.55 7.97 7.97 1ba5A7 TRP 6 HA 0.05 -0.04 0.34 -0.75 4.62 4.22 1ba5A7 TRP 6 HB2 0.07 0.26 -0.15 -0.04 3.23 3.37 1ba5A7 TRP 6 HB3 0.08 -0.11 0.16 -0.04 3.23 3.32 1ba5A7 TRP 6 HD1 0.04 -0.08 -0.09 -0.04 7.22 7.05 1ba5A7 TRP 6 HE1 0.01 0.01 -0.04 -0.04 10.20 10.13 1ba5A7 TRP 6 HE3 0.19 -0.03 -0.11 -0.04 7.59 7.60 1ba5A7 TRP 6 HZ2 -0.05 -0.04 -0.14 -0.04 7.44 7.16 1ba5A7 TRP 6 HZ3 0.25 0.07 -0.08 -0.04 7.13 7.33 1ba5A7 TRP 6 HH2 -0.15 -0.05 -0.10 -0.04 7.19 6.84 1ba5A7 LEU 7 H 0.23 0.07 0.20 -0.55 8.37 8.32 1ba5A7 LEU 7 HA 0.26 0.32 0.83 -0.75 4.35 5.00 1ba5A7 LEU 7 HB2 -0.21 -0.10 0.06 -0.04 1.64 1.36 1ba5A7 LEU 7 HB3 -0.23 -0.05 0.14 -0.04 1.64 1.46 1ba5A7 LEU 7 HG 0.11 0.31 -0.35 -0.04 1.64 1.67 1ba5A7 LEU 7 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.68 1ba5A7 LEU 7 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1ba5A7 TRP 8 H 0.67 0.24 0.17 -0.55 7.97 8.50 1ba5A7 TRP 8 HA 0.10 0.14 0.41 -0.75 4.62 4.52 1ba5A7 TRP 8 HB2 0.05 0.08 0.08 -0.04 3.23 3.40 1ba5A7 TRP 8 HB3 0.05 0.06 0.16 -0.04 3.23 3.46 1ba5A7 TRP 8 HD1 0.04 0.04 -0.13 -0.04 7.22 7.12 1ba5A7 TRP 8 HE1 0.02 0.06 -0.01 -0.04 10.20 10.23 1ba5A7 TRP 8 HE3 0.04 -0.02 0.15 -0.04 7.59 7.73 1ba5A7 TRP 8 HZ2 0.01 0.05 0.02 -0.04 7.44 7.48 1ba5A7 TRP 8 HZ3 0.02 0.06 0.05 -0.04 7.13 7.21 1ba5A7 TRP 8 HH2 0.01 0.05 0.02 -0.04 7.19 7.23 1ba5A7 GLU 9 H -1.49 0.11 -0.06 -0.55 8.60 6.61 1ba5A7 GLU 9 HA -0.29 0.14 0.43 -0.75 4.29 3.82 1ba5A7 GLU 9 HB2 -0.38 0.09 0.07 -0.04 2.09 1.82 1ba5A7 GLU 9 HB3 -1.24 0.02 0.09 -0.04 1.99 0.83 1ba5A7 GLU 9 HG2 -0.47 0.04 -0.29 -0.04 2.34 1.58 1ba5A7 GLU 9 HG3 -0.49 0.09 -0.04 -0.04 2.34 1.86 1ba5A7 GLU 10 H -0.25 0.04 -0.43 -0.55 8.60 7.40 1ba5A7 GLU 10 HA -0.44 0.16 0.50 -0.75 4.29 3.75 1ba5A7 GLU 10 HB2 0.14 0.02 0.20 -0.04 2.09 2.41 1ba5A7 GLU 10 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 1ba5A7 GLU 10 HG2 -0.31 -0.08 0.01 -0.04 2.34 1.92 1ba5A7 GLU 10 HG3 -0.21 -0.02 0.07 -0.04 2.34 2.14 1ba5A7 ASP 11 H 0.21 0.47 -0.02 -0.55 8.40 8.51 1ba5A7 ASP 11 HA 0.41 0.04 0.43 -0.75 4.63 4.76 1ba5A7 ASP 11 HB2 0.21 0.07 0.18 -0.04 2.71 3.12 1ba5A7 ASP 11 HB3 0.18 0.04 0.01 -0.04 2.70 2.89 1ba5A7 LYS 12 H 0.11 0.52 -0.12 -0.55 8.42 8.38 1ba5A7 LYS 12 HA 0.13 0.06 0.43 -0.75 4.32 4.18 1ba5A7 LYS 12 HB2 0.13 0.02 0.11 -0.04 1.87 2.09 1ba5A7 LYS 12 HB3 0.04 0.02 0.16 -0.04 1.79 1.97 1ba5A7 LYS 12 HG2 0.06 0.01 -0.25 -0.04 1.46 1.24 1ba5A7 LYS 12 HG3 0.08 -0.01 0.03 -0.04 1.46 1.52 1ba5A7 LYS 12 HD2 0.13 -0.00 -0.01 -0.04 1.69 1.77 1ba5A7 LYS 12 HD3 0.10 -0.03 -0.01 -0.04 1.68 1.70 1ba5A7 LYS 12 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 1ba5A7 LYS 12 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 1ba5A7 ASN 13 H 0.00 0.48 -0.27 -0.55 8.53 8.20 1ba5A7 ASN 13 HA -0.06 -0.03 0.40 -0.75 4.76 4.32 1ba5A7 ASN 13 HB2 -0.28 0.05 0.30 -0.04 2.88 2.91 1ba5A7 ASN 13 HB3 -0.14 0.05 0.04 -0.04 2.79 2.71 1ba5A7 ASN 13 HD21 -0.33 0.35 -0.26 -0.04 7.03 6.75 1ba5A7 ASN 13 HD22 -0.09 -0.07 -0.15 -0.04 7.74 7.38 1ba5A7 LEU 14 H 0.33 0.45 -0.35 -0.55 8.37 8.25 1ba5A7 LEU 14 HA 0.36 -0.04 0.36 -0.75 4.35 4.28 1ba5A7 LEU 14 HB2 0.63 0.02 0.14 -0.04 1.64 2.39 1ba5A7 LEU 14 HB3 0.40 0.19 0.13 -0.04 1.64 2.32 1ba5A7 LEU 14 HG 0.29 -0.01 -0.15 -0.04 1.64 1.73 1ba5A7 LEU 14 HD13 0.21 -0.02 0.01 -0.04 0.93 1.09 1ba5A7 LEU 14 HD23 0.43 0.00 -0.10 -0.04 0.89 1.18 1ba5A7 ARG 15 H 0.20 0.40 -0.16 -0.55 8.46 8.35 1ba5A7 ARG 15 HA 0.27 0.02 0.36 -0.75 4.34 4.24 1ba5A7 ARG 15 HB2 0.13 0.09 0.16 -0.04 1.90 2.24 1ba5A7 ARG 15 HB3 0.20 -0.01 0.02 -0.04 1.80 1.98 1ba5A7 ARG 15 HG2 0.48 -0.01 0.01 -0.04 1.67 2.11 1ba5A7 ARG 15 HG3 0.26 0.17 0.12 -0.04 1.67 2.17 1ba5A7 ARG 15 HD2 0.14 -0.05 0.02 -0.04 3.22 3.28 1ba5A7 ARG 15 HD3 0.16 0.01 0.01 -0.04 3.22 3.35 1ba5A7 SER 16 H -0.05 0.48 -0.07 -0.55 8.46 8.27 1ba5A7 SER 16 HA -0.11 0.03 0.35 -0.75 4.49 4.01 1ba5A7 SER 16 HB2 -0.08 0.01 0.09 -0.04 3.95 3.93 1ba5A7 SER 16 HB3 -0.47 0.05 0.16 -0.04 3.93 3.63 1ba5A7 GLY 17 H -0.52 0.74 -0.03 -0.55 8.43 8.07 1ba5A7 GLY 17 HA2 -0.36 -0.01 0.38 -0.51 4.01 3.51 1ba5A7 GLY 17 HA3 -0.20 0.06 0.33 -0.51 4.01 3.69 1ba5A7 VAL 18 H -0.25 0.65 -0.08 -0.55 8.24 8.01 1ba5A7 VAL 18 HA -0.37 -0.06 0.31 -0.75 4.13 3.25 1ba5A7 VAL 18 HB -0.98 0.18 0.10 -0.04 2.12 1.38 1ba5A7 VAL 18 HG13 -1.14 -0.03 -0.27 -0.04 0.97 -0.52 1ba5A7 VAL 18 HG23 -0.68 -0.03 0.01 -0.04 0.95 0.21 1ba5A7 ARG 19 H -0.21 0.60 -0.20 -0.55 8.46 8.10 1ba5A7 ARG 19 HA -0.05 -0.03 0.31 -0.75 4.34 3.81 1ba5A7 ARG 19 HB2 -0.06 0.12 0.14 -0.04 1.90 2.05 1ba5A7 ARG 19 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.66 1ba5A7 ARG 19 HG2 0.09 -0.02 0.06 -0.04 1.67 1.75 1ba5A7 ARG 19 HG3 0.09 -0.07 -0.03 -0.04 1.67 1.62 1ba5A7 ARG 19 HD2 0.09 -0.02 0.01 -0.04 3.22 3.26 1ba5A7 ARG 19 HD3 0.19 -0.01 -0.01 -0.04 3.22 3.35 1ba5A7 LYS 20 H -0.19 0.42 -0.30 -0.55 8.42 7.79 1ba5A7 LYS 20 HA -0.15 0.03 0.49 -0.75 4.32 3.94 1ba5A7 LYS 20 HB2 -0.40 0.06 0.20 -0.04 1.87 1.69 1ba5A7 LYS 20 HB3 -0.44 -0.07 -0.00 -0.04 1.79 1.24 1ba5A7 LYS 20 HG2 -0.13 -0.05 0.00 -0.04 1.46 1.25 1ba5A7 LYS 20 HG3 -0.13 0.08 0.03 -0.04 1.46 1.39 1ba5A7 LYS 20 HD2 -0.05 -0.01 -0.11 -0.04 1.69 1.49 1ba5A7 LYS 20 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.46 1ba5A7 LYS 20 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1ba5A7 LYS 20 HE3 0.08 -0.05 -0.04 -0.04 2.99 2.94 1ba5A7 TYR 21 H -0.24 0.58 0.12 -0.55 8.29 8.21 1ba5A7 TYR 21 HA -0.06 0.04 0.52 -0.75 4.56 4.29 1ba5A7 TYR 21 HB2 -0.15 -0.00 0.23 -0.04 3.06 3.10 1ba5A7 TYR 21 HB3 -0.10 -0.11 0.09 -0.04 2.98 2.82 1ba5A7 TYR 21 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 1ba5A7 TYR 21 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.89 1ba5A7 GLY 22 H -0.11 0.15 0.19 -0.55 8.43 8.11 1ba5A7 GLY 22 HA2 -0.13 0.18 0.29 -0.51 4.01 3.84 1ba5A7 GLY 22 HA3 -0.13 0.06 0.47 -0.51 4.01 3.89 1ba5A7 GLU 23 H -0.17 0.24 0.06 -0.55 8.60 8.19 1ba5A7 GLU 23 HA -0.69 0.07 0.49 -0.75 4.29 3.41 1ba5A7 GLU 23 HB2 -0.00 0.02 0.21 -0.04 2.09 2.27 1ba5A7 GLU 23 HB3 0.12 0.00 0.11 -0.04 1.99 2.18 1ba5A7 GLU 23 HG2 -0.04 0.01 -0.05 -0.04 2.34 2.21 1ba5A7 GLU 23 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 1ba5A7 GLY 24 H -1.13 0.40 0.15 -0.55 8.43 7.31 1ba5A7 GLY 24 HA2 -0.74 0.01 0.34 -0.51 4.01 3.11 1ba5A7 GLY 24 HA3 -0.35 0.16 0.38 -0.51 4.01 3.69 1ba5A7 ASN 25 H -0.59 0.36 -0.03 -0.55 8.53 7.72 1ba5A7 ASN 25 HA -0.25 0.11 0.52 -0.75 4.76 4.39 1ba5A7 ASN 25 HB2 -0.21 0.08 0.18 -0.04 2.88 2.89 1ba5A7 ASN 25 HB3 -0.24 -0.06 0.16 -0.04 2.79 2.62 1ba5A7 ASN 25 HD21 -0.13 -0.05 -0.04 -0.04 7.03 6.77 1ba5A7 ASN 25 HD22 -0.09 0.08 -0.09 -0.04 7.74 7.60 1ba5A7 TRP 26 H -0.44 0.66 -0.26 -0.55 7.97 7.38 1ba5A7 TRP 26 HA -0.10 0.07 0.36 -0.75 4.62 4.19 1ba5A7 TRP 26 HB2 -0.06 0.03 0.18 -0.04 3.23 3.34 1ba5A7 TRP 26 HB3 -0.09 0.05 0.16 -0.04 3.23 3.30 1ba5A7 TRP 26 HD1 -0.03 0.03 0.09 -0.04 7.22 7.27 1ba5A7 TRP 26 HE1 -0.00 0.05 -0.03 -0.04 10.20 10.18 1ba5A7 TRP 26 HE3 -0.15 0.01 -0.07 -0.04 7.59 7.34 1ba5A7 TRP 26 HZ2 0.04 0.08 -0.12 -0.04 7.44 7.40 1ba5A7 TRP 26 HZ3 -0.29 0.08 -0.11 -0.04 7.13 6.77 1ba5A7 TRP 26 HH2 -0.26 0.07 -0.10 -0.04 7.19 6.86 1ba5A7 SER 27 H 0.06 0.11 -0.07 -0.55 8.46 8.01 1ba5A7 SER 27 HA 0.02 0.12 0.37 -0.75 4.49 4.25 1ba5A7 SER 27 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.88 1ba5A7 SER 27 HB3 -0.03 0.07 0.02 -0.04 3.93 3.95 1ba5A7 LYS 28 H -0.14 0.05 -0.30 -0.55 8.42 7.47 1ba5A7 LYS 28 HA -0.19 0.10 0.33 -0.75 4.32 3.80 1ba5A7 LYS 28 HB2 -0.55 0.08 0.12 -0.04 1.87 1.48 1ba5A7 LYS 28 HB3 -0.95 0.05 -0.05 -0.04 1.79 0.80 1ba5A7 LYS 28 HG2 -0.16 0.04 -0.01 -0.04 1.46 1.29 1ba5A7 LYS 28 HG3 -0.19 -0.10 0.02 -0.04 1.46 1.14 1ba5A7 LYS 28 HD2 -0.26 -0.01 0.02 -0.04 1.69 1.39 1ba5A7 LYS 28 HD3 -0.39 0.05 -0.01 -0.04 1.68 1.29 1ba5A7 LYS 28 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1ba5A7 LYS 28 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1ba5A7 ILE 29 H -0.10 0.42 -0.11 -0.55 8.25 7.92 1ba5A7 ILE 29 HA 0.40 -0.03 0.32 -0.75 4.18 4.12 1ba5A7 ILE 29 HB 0.15 0.05 0.13 -0.04 1.89 2.18 1ba5A7 ILE 29 HG12 0.24 -0.09 -0.08 -0.04 1.49 1.52 1ba5A7 ILE 29 HG13 0.08 0.07 0.04 -0.04 1.21 1.36 1ba5A7 ILE 29 HG23 0.31 -0.00 -0.13 -0.04 0.93 1.06 1ba5A7 ILE 29 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.53 1ba5A7 LEU 30 H 0.08 0.56 -0.29 -0.55 8.37 8.17 1ba5A7 LEU 30 HA 0.20 0.04 0.32 -0.75 4.35 4.15 1ba5A7 LEU 30 HB2 0.03 0.07 0.09 -0.04 1.64 1.78 1ba5A7 LEU 30 HB3 -0.00 0.07 0.09 -0.04 1.64 1.76 1ba5A7 LEU 30 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 1ba5A7 LEU 30 HD13 0.03 0.06 -0.11 -0.04 0.93 0.87 1ba5A7 LEU 30 HD23 -0.03 -0.05 -0.07 -0.04 0.89 0.69 1ba5A7 LEU 31 H -0.08 0.49 -0.10 -0.55 8.37 8.14 1ba5A7 LEU 31 HA -0.11 0.05 0.39 -0.75 4.35 3.92 1ba5A7 LEU 31 HB2 -0.16 0.02 0.13 -0.04 1.64 1.59 1ba5A7 LEU 31 HB3 -0.46 -0.01 0.12 -0.04 1.64 1.24 1ba5A7 LEU 31 HG -0.20 0.02 0.16 -0.04 1.64 1.58 1ba5A7 LEU 31 HD13 -0.08 -0.01 0.00 -0.04 0.93 0.80 1ba5A7 LEU 31 HD23 -0.17 -0.02 0.04 -0.04 0.89 0.69 1ba5A7 HIS 32 H 0.09 0.32 -1.03 -0.55 8.41 7.24 1ba5A7 HIS 32 HA -0.04 0.08 0.75 -0.75 4.63 4.66 1ba5A7 HIS 32 HB2 0.18 0.01 -0.01 -0.04 3.26 3.40 1ba5A7 HIS 32 HB3 -0.04 -0.09 -0.04 -0.04 3.20 2.99 1ba5A7 HIS 32 HD2 -0.02 -0.06 0.16 -0.04 6.97 7.00 1ba5A7 HIS 32 HE1 -0.05 -0.08 -0.03 -0.04 7.75 7.54 1ba5A7 TYR 33 H 0.42 0.48 0.17 -0.55 8.29 8.81 1ba5A7 TYR 33 HA 0.03 0.06 0.55 -0.75 4.56 4.44 1ba5A7 TYR 33 HB2 0.30 0.07 0.21 -0.04 3.06 3.60 1ba5A7 TYR 33 HB3 0.03 -0.10 0.18 -0.04 2.98 3.05 1ba5A7 TYR 33 HD2 0.17 -0.01 0.04 -0.04 7.15 7.31 1ba5A7 TYR 33 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1ba5A7 LYS 34 H -0.03 0.42 -0.14 -0.55 8.42 8.12 1ba5A7 LYS 34 HA -0.09 0.04 0.31 -0.75 4.32 3.83 1ba5A7 LYS 34 HB2 -0.19 -0.01 -0.15 -0.04 1.87 1.47 1ba5A7 LYS 34 HB3 -0.46 0.02 0.11 -0.04 1.79 1.41 1ba5A7 LYS 34 HG2 -0.22 -0.07 0.07 -0.04 1.46 1.20 1ba5A7 LYS 34 HG3 -0.15 0.07 0.04 -0.04 1.46 1.39 1ba5A7 LYS 34 HD2 -0.21 0.04 -0.03 -0.04 1.69 1.45 1ba5A7 LYS 34 HD3 -0.32 -0.09 -0.06 -0.04 1.68 1.16 1ba5A7 LYS 34 HE2 -0.16 0.08 -0.02 -0.04 2.99 2.84 1ba5A7 LYS 34 HE3 -0.22 -0.00 -0.02 -0.04 2.99 2.71 1ba5A7 PHE 35 H -0.42 -0.07 0.18 -0.55 8.34 7.48 1ba5A7 PHE 35 HA -0.24 -0.16 0.39 -0.75 4.62 3.86 1ba5A7 PHE 35 HB2 -0.06 0.39 0.06 -0.04 3.15 3.50 1ba5A7 PHE 35 HB3 -0.17 -0.17 0.10 -0.04 3.06 2.79 1ba5A7 PHE 35 HD2 -0.21 0.03 -0.17 -0.04 7.28 6.89 1ba5A7 PHE 35 HE2 0.14 -0.05 -0.10 -0.04 7.38 7.32 1ba5A7 PHE 35 HZ 0.18 -0.03 -0.03 -0.04 7.32 7.40 1ba5A7 ASN 36 H -0.07 -0.03 0.09 -0.55 8.53 7.97 1ba5A7 ASN 36 HA -0.05 0.24 0.61 -0.75 4.76 4.80 1ba5A7 ASN 36 HB2 -0.14 -0.03 0.07 -0.04 2.88 2.73 1ba5A7 ASN 36 HB3 -0.12 -0.00 0.03 -0.04 2.79 2.66 1ba5A7 ASN 36 HD21 -0.09 -0.02 0.01 -0.04 7.03 6.88 1ba5A7 ASN 36 HD22 -0.05 0.05 0.01 -0.04 7.74 7.71 1ba5A7 ASN 37 H -0.05 0.12 0.07 -0.55 8.53 8.12 1ba5A7 ASN 37 HA -0.03 0.20 0.52 -0.75 4.76 4.70 1ba5A7 ASN 37 HB2 -0.03 0.05 0.18 -0.04 2.88 3.04 1ba5A7 ASN 37 HB3 -0.03 0.02 0.12 -0.04 2.79 2.86 1ba5A7 ASN 37 HD21 -0.02 0.03 0.07 -0.04 7.03 7.07 1ba5A7 ASN 37 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.71 1ba5A7 ARG 38 H -0.06 0.60 -0.30 -0.55 8.46 8.15 1ba5A7 ARG 38 HA -0.06 0.11 0.55 -0.75 4.34 4.18 1ba5A7 ARG 38 HB2 -0.14 0.17 -0.02 -0.04 1.90 1.87 1ba5A7 ARG 38 HB3 -0.11 -0.28 0.07 -0.04 1.80 1.44 1ba5A7 ARG 38 HG2 -0.14 -0.04 -0.24 -0.04 1.67 1.21 1ba5A7 ARG 38 HG3 -0.29 0.01 -0.06 -0.04 1.67 1.28 1ba5A7 ARG 38 HD2 -0.18 0.02 -0.08 -0.04 3.22 2.93 1ba5A7 ARG 38 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.02 1ba5A7 THR 39 H -0.09 -0.10 -0.02 -0.55 8.28 7.52 1ba5A7 THR 39 HA -0.02 0.29 0.67 -0.75 4.39 4.57 1ba5A7 THR 39 HB -0.05 -0.31 0.16 -0.04 4.32 4.08 1ba5A7 THR 39 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.18 1ba5A7 SER 40 H -0.11 -0.00 0.18 -0.55 8.46 7.98 1ba5A7 SER 40 HA -0.35 0.20 0.80 -0.75 4.49 4.38 1ba5A7 SER 40 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 1ba5A7 SER 40 HB3 0.04 0.08 0.03 -0.04 3.93 4.04 1ba5A7 VAL 41 H -0.14 0.18 0.20 -0.55 8.24 7.94 1ba5A7 VAL 41 HA -0.20 0.15 0.41 -0.75 4.13 3.73 1ba5A7 VAL 41 HB -0.07 0.10 0.08 -0.04 2.12 2.19 1ba5A7 VAL 41 HG13 -0.04 0.03 0.09 -0.04 0.97 1.01 1ba5A7 VAL 41 HG23 -0.06 -0.00 0.04 -0.04 0.95 0.88 1ba5A7 MET 42 H -0.16 -0.08 -0.25 -0.55 8.47 7.45 1ba5A7 MET 42 HA -0.02 0.17 0.41 -0.75 4.52 4.33 1ba5A7 MET 42 HB2 -0.07 -0.21 0.06 -0.04 2.15 1.89 1ba5A7 MET 42 HB3 0.12 0.11 -0.03 -0.04 2.03 2.19 1ba5A7 MET 42 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 1ba5A7 MET 42 HG3 -0.03 -0.01 0.04 -0.04 2.56 2.52 1ba5A7 MET 42 HE3 0.10 0.01 -0.01 -0.04 2.10 2.16 1ba5A7 LEU 43 H -0.33 0.02 -0.21 -0.55 8.37 7.29 1ba5A7 LEU 43 HA 0.03 0.09 0.37 -0.75 4.35 4.09 1ba5A7 LEU 43 HB2 -0.93 0.06 0.07 -0.04 1.64 0.79 1ba5A7 LEU 43 HB3 -0.41 0.06 -0.02 -0.04 1.64 1.23 1ba5A7 LEU 43 HG -0.27 -0.18 -0.06 -0.04 1.64 1.09 1ba5A7 LEU 43 HD13 -0.11 0.03 -0.09 -0.04 0.93 0.72 1ba5A7 LEU 43 HD23 -0.78 0.03 -0.04 -0.04 0.89 0.05 1ba5A7 LYS 44 H -0.94 0.54 -0.19 -0.55 8.42 7.27 1ba5A7 LYS 44 HA -0.44 0.05 0.37 -0.75 4.32 3.54 1ba5A7 LYS 44 HB2 -0.66 0.03 0.04 -0.04 1.87 1.24 1ba5A7 LYS 44 HB3 -0.26 0.05 0.12 -0.04 1.79 1.66 1ba5A7 LYS 44 HG2 0.08 -0.01 -0.13 -0.04 1.46 1.37 1ba5A7 LYS 44 HG3 0.33 0.01 -0.01 -0.04 1.46 1.75 1ba5A7 LYS 44 HD2 0.13 0.04 -0.04 -0.04 1.69 1.79 1ba5A7 LYS 44 HD3 0.11 -0.03 -0.04 -0.04 1.68 1.68 1ba5A7 LYS 44 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1ba5A7 LYS 44 HE3 -0.06 -0.08 0.02 -0.04 2.99 2.84 1ba5A7 ASP 45 H -0.19 0.56 -0.16 -0.55 8.40 8.06 1ba5A7 ASP 45 HA -0.06 0.02 0.37 -0.75 4.63 4.21 1ba5A7 ASP 45 HB2 -0.08 0.03 0.16 -0.04 2.71 2.78 1ba5A7 ASP 45 HB3 -0.09 0.08 0.15 -0.04 2.70 2.81 1ba5A7 ARG 46 H -0.15 0.33 -0.35 -0.55 8.46 7.74 1ba5A7 ARG 46 HA -0.29 0.06 0.51 -0.75 4.34 3.86 1ba5A7 ARG 46 HB2 -0.71 0.01 0.09 -0.04 1.90 1.24 1ba5A7 ARG 46 HB3 -0.15 0.11 0.11 -0.04 1.80 1.83 1ba5A7 ARG 46 HG2 -0.76 -0.03 -0.03 -0.04 1.67 0.81 1ba5A7 ARG 46 HG3 -0.30 -0.01 -0.01 -0.04 1.67 1.30 1ba5A7 ARG 46 HD2 -0.68 0.02 0.03 -0.04 3.22 2.55 1ba5A7 ARG 46 HD3 -2.07 -0.03 -0.03 -0.04 3.22 1.05 1ba5A7 TRP 47 H 0.13 0.50 -0.11 -0.55 7.97 7.95 1ba5A7 TRP 47 HA 0.04 0.02 0.35 -0.75 4.62 4.27 1ba5A7 TRP 47 HB2 0.23 0.02 0.07 -0.04 3.23 3.51 1ba5A7 TRP 47 HB3 0.15 0.07 0.16 -0.04 3.23 3.56 1ba5A7 TRP 47 HD1 0.29 -0.01 -0.10 -0.04 7.22 7.37 1ba5A7 TRP 47 HE1 0.09 0.01 -0.06 -0.04 10.20 10.19 1ba5A7 TRP 47 HE3 0.12 -0.04 -0.11 -0.04 7.59 7.52 1ba5A7 TRP 47 HZ2 0.04 0.02 -0.07 -0.04 7.44 7.38 1ba5A7 TRP 47 HZ3 0.07 -0.03 -0.14 -0.04 7.13 6.99 1ba5A7 TRP 47 HH2 0.04 0.04 -0.04 -0.04 7.19 7.18 1ba5A7 ARG 48 H 0.07 0.62 -0.07 -0.55 8.46 8.53 1ba5A7 ARG 48 HA -0.17 0.02 0.31 -0.75 4.34 3.74 1ba5A7 ARG 48 HB2 -0.05 -0.01 0.01 -0.04 1.90 1.81 1ba5A7 ARG 48 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 1ba5A7 ARG 48 HG2 -0.02 0.08 0.14 -0.04 1.67 1.82 1ba5A7 ARG 48 HG3 -0.07 0.03 -0.01 -0.04 1.67 1.58 1ba5A7 ARG 48 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1ba5A7 ARG 48 HD3 -0.04 -0.06 0.05 -0.04 3.22 3.13 1ba5A7 THR 49 H -0.12 0.22 -0.60 -0.55 8.28 7.23 1ba5A7 THR 49 HA -0.12 0.06 0.56 -0.75 4.39 4.14 1ba5A7 THR 49 HB -0.13 0.11 0.17 -0.04 4.32 4.43 1ba5A7 THR 49 HG23 -0.10 -0.01 -0.04 -0.04 1.22 1.03 1ba5A7 MET 50 H -0.14 0.51 0.12 -0.55 8.47 8.41 1ba5A7 MET 50 HA -0.11 0.15 0.33 -0.75 4.52 4.13 1ba5A7 MET 50 HB2 0.04 0.01 0.09 -0.04 2.15 2.24 1ba5A7 MET 50 HB3 0.04 -0.04 0.04 -0.04 2.03 2.03 1ba5A7 MET 50 HG2 -0.06 0.08 0.11 -0.04 2.63 2.72 1ba5A7 MET 50 HG3 0.10 -0.09 -0.01 -0.04 2.56 2.52 1ba5A7 MET 50 HE3 -0.03 -0.03 -0.01 -0.04 2.10 1.99 1ba5A7 LYS 51 H -0.54 0.40 -0.68 -0.55 8.42 7.05 1ba5A7 LYS 51 HA -1.02 -0.05 0.30 -0.75 4.32 2.80 1ba5A7 LYS 51 HB2 -0.76 0.03 0.01 -0.04 1.87 1.11 1ba5A7 LYS 51 HB3 -0.34 0.08 0.01 -0.04 1.79 1.50 1ba5A7 LYS 51 HG2 -0.22 -0.04 -0.05 -0.04 1.46 1.12 1ba5A7 LYS 51 HG3 -0.25 0.01 -0.19 -0.04 1.46 0.98 1ba5A7 LYS 51 HD2 -0.51 0.01 0.01 -0.04 1.69 1.15 1ba5A7 LYS 51 HD3 -0.48 -0.04 -0.05 -0.04 1.68 1.07 1ba5A7 LYS 51 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1ba5A7 LYS 51 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1ba5A7 LYS 52 H -0.22 0.29 -0.24 -0.55 8.42 7.70 1ba5A7 LYS 52 HA -0.11 0.11 0.46 -0.75 4.32 4.02 1ba5A7 LYS 52 HB2 -0.12 0.04 -0.29 -0.04 1.87 1.46 1ba5A7 LYS 52 HB3 -0.09 -0.04 0.07 -0.04 1.79 1.69 1ba5A7 LYS 52 HG2 -0.06 -0.05 0.12 -0.04 1.46 1.44 1ba5A7 LYS 52 HG3 -0.06 0.05 0.12 -0.04 1.46 1.53 1ba5A7 LYS 52 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.61 1ba5A7 LYS 52 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1ba5A7 LYS 52 HE2 -0.05 -0.00 0.06 -0.04 2.99 2.96 1ba5A7 LYS 52 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.90 1ba5A7 LEU 53 H -0.12 0.43 -0.07 -0.55 8.37 8.06 1ba5A7 LEU 53 HA -0.06 0.11 0.44 -0.75 4.35 4.09 1ba5A7 LEU 53 HB2 -0.09 0.01 -0.20 -0.04 1.64 1.32 1ba5A7 LEU 53 HB3 -0.08 -0.06 0.07 -0.04 1.64 1.53 1ba5A7 LEU 53 HG -0.06 -0.05 0.02 -0.04 1.64 1.52 1ba5A7 LEU 53 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1ba5A7 LEU 53 HD23 -0.05 0.01 0.08 -0.04 0.89 0.89