============================================================================= 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 -4.449 4.333 -1.435 -99.200 -91.000 TRP6 6 1.020 -2.670 2.770 -1.096 -99.200 -91.000 TRP 8 1.040 -12.216 -3.625 1.720 -99.200 -91.000 TRP6 8 1.020 -13.546 -2.829 -0.108 -99.200 -91.000 TYR 21 0.840 5.586 -9.890 -0.079 -99.200 -91.000 TRP 26 1.040 8.083 0.164 -2.757 -99.200 -91.000 TRP6 26 1.020 6.932 0.301 -0.663 -99.200 -91.000 HIS 32 0.900 4.288 -12.483 -6.702 -99.200 -91.000 TYR 33 0.840 0.175 -9.284 1.010 -99.200 -91.000 PHE 35 1.000 -1.458 -2.929 -2.579 -99.200 -91.000 TRP 47 1.040 5.447 1.410 4.753 -99.200 -91.000 TRP6 47 1.020 3.930 0.282 6.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba5A15 ARG 1 HA -0.00 -0.09 0.19 -0.75 4.34 3.69 1ba5A15 ARG 1 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.91 1ba5A15 ARG 1 HB3 -0.00 0.00 -0.12 -0.04 1.80 1.64 1ba5A15 ARG 1 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 1ba5A15 ARG 1 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.63 1ba5A15 ARG 1 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1ba5A15 ARG 1 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1ba5A15 LYS 2 H 0.00 0.11 0.05 -0.55 8.42 8.03 1ba5A15 LYS 2 HA 0.01 0.10 0.57 -0.75 4.32 4.25 1ba5A15 LYS 2 HB2 0.01 -0.02 0.19 -0.04 1.87 2.01 1ba5A15 LYS 2 HB3 0.02 -0.02 0.00 -0.04 1.79 1.76 1ba5A15 LYS 2 HG2 0.01 0.03 -0.01 -0.04 1.46 1.46 1ba5A15 LYS 2 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 1ba5A15 LYS 2 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1ba5A15 LYS 2 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1ba5A15 LYS 2 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1ba5A15 LYS 2 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1ba5A15 ARG 3 H 0.02 0.26 0.13 -0.55 8.46 8.31 1ba5A15 ARG 3 HA 0.01 0.12 0.49 -0.75 4.34 4.21 1ba5A15 ARG 3 HB2 0.02 -0.01 0.07 -0.04 1.90 1.93 1ba5A15 ARG 3 HB3 0.01 0.07 0.05 -0.04 1.80 1.89 1ba5A15 ARG 3 HG2 0.02 -0.05 0.16 -0.04 1.67 1.76 1ba5A15 ARG 3 HG3 0.03 -0.04 0.14 -0.04 1.67 1.76 1ba5A15 ARG 3 HD2 0.02 -0.02 0.06 -0.04 3.22 3.23 1ba5A15 ARG 3 HD3 0.01 -0.01 0.05 -0.04 3.22 3.24 1ba5A15 GLN 4 H 0.03 0.46 -0.02 -0.55 8.47 8.39 1ba5A15 GLN 4 HA 0.09 0.02 0.42 -0.75 4.36 4.13 1ba5A15 GLN 4 HB2 0.08 -0.01 0.17 -0.04 2.15 2.35 1ba5A15 GLN 4 HB3 0.16 0.02 0.03 -0.04 2.02 2.19 1ba5A15 GLN 4 HG2 0.04 0.12 -0.05 -0.04 2.40 2.47 1ba5A15 GLN 4 HG3 0.07 -0.03 0.02 -0.04 2.39 2.41 1ba5A15 GLN 4 HE21 0.09 -0.00 -0.01 -0.04 6.97 7.00 1ba5A15 GLN 4 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.68 1ba5A15 ALA 5 H 0.10 0.20 0.30 -0.55 8.40 8.45 1ba5A15 ALA 5 HA 0.13 0.04 0.40 -0.75 4.34 4.16 1ba5A15 ALA 5 HB3 0.11 0.01 0.10 -0.04 1.41 1.60 1ba5A15 TRP 6 H 0.30 0.14 0.16 -0.55 7.97 8.02 1ba5A15 TRP 6 HA 0.02 0.17 0.80 -0.75 4.62 4.86 1ba5A15 TRP 6 HB2 0.05 0.04 0.04 -0.04 3.23 3.32 1ba5A15 TRP 6 HB3 0.03 -0.02 -0.01 -0.04 3.23 3.20 1ba5A15 TRP 6 HD1 0.03 0.20 -0.43 -0.04 7.22 6.98 1ba5A15 TRP 6 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.11 1ba5A15 TRP 6 HE3 0.10 -0.03 -0.26 -0.04 7.59 7.37 1ba5A15 TRP 6 HZ2 0.03 -0.06 -0.15 -0.04 7.44 7.23 1ba5A15 TRP 6 HZ3 0.36 0.13 -0.14 -0.04 7.13 7.44 1ba5A15 TRP 6 HH2 0.12 -0.02 -0.09 -0.04 7.19 7.16 1ba5A15 LEU 7 H -0.10 0.11 0.15 -0.55 8.37 7.98 1ba5A15 LEU 7 HA 0.13 0.21 0.73 -0.75 4.35 4.67 1ba5A15 LEU 7 HB2 -0.43 -0.11 0.15 -0.04 1.64 1.20 1ba5A15 LEU 7 HB3 -0.65 0.00 0.10 -0.04 1.64 1.06 1ba5A15 LEU 7 HG -0.17 -0.00 0.00 -0.04 1.64 1.43 1ba5A15 LEU 7 HD13 -0.28 0.01 0.02 -0.04 0.93 0.64 1ba5A15 LEU 7 HD23 0.04 0.04 -0.07 -0.04 0.89 0.86 1ba5A15 TRP 8 H 0.59 0.24 0.17 -0.55 7.97 8.42 1ba5A15 TRP 8 HA 0.07 0.10 0.33 -0.75 4.62 4.38 1ba5A15 TRP 8 HB2 0.03 0.07 0.08 -0.04 3.23 3.37 1ba5A15 TRP 8 HB3 0.03 0.06 0.16 -0.04 3.23 3.44 1ba5A15 TRP 8 HD1 -0.00 0.05 -0.15 -0.04 7.22 7.07 1ba5A15 TRP 8 HE1 -0.02 0.05 -0.02 -0.04 10.20 10.17 1ba5A15 TRP 8 HE3 0.01 0.00 0.15 -0.04 7.59 7.70 1ba5A15 TRP 8 HZ2 -0.03 0.05 0.01 -0.04 7.44 7.43 1ba5A15 TRP 8 HZ3 -0.01 0.04 0.04 -0.04 7.13 7.16 1ba5A15 TRP 8 HH2 -0.02 0.04 0.02 -0.04 7.19 7.18 1ba5A15 GLU 9 H -1.38 0.03 -0.30 -0.55 8.60 6.40 1ba5A15 GLU 9 HA -0.35 0.12 0.40 -0.75 4.29 3.70 1ba5A15 GLU 9 HB2 -0.92 -0.12 0.08 -0.04 2.09 1.09 1ba5A15 GLU 9 HB3 -0.54 0.15 -0.03 -0.04 1.99 1.54 1ba5A15 GLU 9 HG2 -0.95 -0.04 0.01 -0.04 2.34 1.32 1ba5A15 GLU 9 HG3 -0.82 0.01 0.01 -0.04 2.34 1.51 1ba5A15 GLU 10 H -0.50 0.00 -0.07 -0.55 8.60 7.49 1ba5A15 GLU 10 HA -1.01 0.19 0.40 -0.75 4.29 3.11 1ba5A15 GLU 10 HB2 -0.43 -0.04 0.16 -0.04 2.09 1.74 1ba5A15 GLU 10 HB3 -0.80 0.03 0.03 -0.04 1.99 1.22 1ba5A15 GLU 10 HG2 -0.99 0.14 0.09 -0.04 2.34 1.55 1ba5A15 GLU 10 HG3 -0.61 -0.07 0.10 -0.04 2.34 1.72 1ba5A15 ASP 11 H 0.13 0.56 -0.22 -0.55 8.40 8.32 1ba5A15 ASP 11 HA 0.49 0.02 0.33 -0.75 4.63 4.72 1ba5A15 ASP 11 HB2 0.22 0.04 0.08 -0.04 2.71 3.01 1ba5A15 ASP 11 HB3 0.23 0.04 -0.05 -0.04 2.70 2.88 1ba5A15 LYS 12 H 0.14 0.61 -0.01 -0.55 8.42 8.60 1ba5A15 LYS 12 HA 0.18 0.02 0.45 -0.75 4.32 4.21 1ba5A15 LYS 12 HB2 0.09 0.10 0.20 -0.04 1.87 2.23 1ba5A15 LYS 12 HB3 0.12 -0.04 0.05 -0.04 1.79 1.88 1ba5A15 LYS 12 HG2 0.18 0.01 0.14 -0.04 1.46 1.75 1ba5A15 LYS 12 HG3 0.19 -0.05 0.04 -0.04 1.46 1.60 1ba5A15 LYS 12 HD2 0.12 -0.00 0.03 -0.04 1.69 1.80 1ba5A15 LYS 12 HD3 0.14 -0.00 0.03 -0.04 1.68 1.81 1ba5A15 LYS 12 HE2 0.14 -0.02 0.01 -0.04 2.99 3.08 1ba5A15 LYS 12 HE3 0.13 -0.02 0.01 -0.04 2.99 3.07 1ba5A15 ASN 13 H 0.05 0.69 -0.03 -0.55 8.53 8.69 1ba5A15 ASN 13 HA 0.34 -0.03 0.39 -0.75 4.76 4.70 1ba5A15 ASN 13 HB2 -0.25 -0.03 0.17 -0.04 2.88 2.74 1ba5A15 ASN 13 HB3 0.39 0.12 0.12 -0.04 2.79 3.39 1ba5A15 ASN 13 HD21 -0.38 0.50 0.15 -0.04 7.03 7.26 1ba5A15 ASN 13 HD22 -0.25 -0.23 -0.01 -0.04 7.74 7.21 1ba5A15 LEU 14 H 0.39 0.55 -0.32 -0.55 8.37 8.45 1ba5A15 LEU 14 HA 0.36 -0.03 0.43 -0.75 4.35 4.36 1ba5A15 LEU 14 HB2 0.82 0.06 0.12 -0.04 1.64 2.60 1ba5A15 LEU 14 HB3 0.44 0.14 0.15 -0.04 1.64 2.33 1ba5A15 LEU 14 HG 0.12 -0.01 -0.15 -0.04 1.64 1.56 1ba5A15 LEU 14 HD13 0.26 -0.02 0.01 -0.04 0.93 1.15 1ba5A15 LEU 14 HD23 0.35 -0.01 -0.07 -0.04 0.89 1.13 1ba5A15 ARG 15 H 0.27 0.42 -0.07 -0.55 8.46 8.53 1ba5A15 ARG 15 HA 0.26 0.03 0.34 -0.75 4.34 4.21 1ba5A15 ARG 15 HB2 0.21 0.05 0.22 -0.04 1.90 2.33 1ba5A15 ARG 15 HB3 0.27 -0.01 0.02 -0.04 1.80 2.03 1ba5A15 ARG 15 HG2 0.49 0.00 0.00 -0.04 1.67 2.12 1ba5A15 ARG 15 HG3 0.32 0.20 0.14 -0.04 1.67 2.29 1ba5A15 ARG 15 HD2 0.19 -0.02 -0.04 -0.04 3.22 3.31 1ba5A15 ARG 15 HD3 0.18 -0.05 0.02 -0.04 3.22 3.33 1ba5A15 SER 16 H 0.16 0.49 0.03 -0.55 8.46 8.59 1ba5A15 SER 16 HA 0.06 0.03 0.37 -0.75 4.49 4.20 1ba5A15 SER 16 HB2 0.15 -0.02 0.02 -0.04 3.95 4.06 1ba5A15 SER 16 HB3 0.13 -0.02 0.09 -0.04 3.93 4.10 1ba5A15 GLY 17 H 0.08 0.45 -0.30 -0.55 8.43 8.11 1ba5A15 GLY 17 HA2 -1.08 -0.02 0.40 -0.51 4.01 2.79 1ba5A15 GLY 17 HA3 -0.44 0.17 0.37 -0.51 4.01 3.60 1ba5A15 VAL 18 H -0.30 0.70 -0.02 -0.55 8.24 8.07 1ba5A15 VAL 18 HA -0.33 -0.04 0.37 -0.75 4.13 3.38 1ba5A15 VAL 18 HB -1.20 0.17 0.10 -0.04 2.12 1.15 1ba5A15 VAL 18 HG13 -0.69 -0.01 -0.23 -0.04 0.97 0.00 1ba5A15 VAL 18 HG23 -0.68 -0.02 0.04 -0.04 0.95 0.25 1ba5A15 ARG 19 H -0.19 0.47 -0.29 -0.55 8.46 7.91 1ba5A15 ARG 19 HA -0.01 -0.03 0.32 -0.75 4.34 3.86 1ba5A15 ARG 19 HB2 0.03 0.22 0.12 -0.04 1.90 2.23 1ba5A15 ARG 19 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 1ba5A15 ARG 19 HG2 0.13 -0.04 0.01 -0.04 1.67 1.72 1ba5A15 ARG 19 HG3 0.08 -0.04 -0.02 -0.04 1.67 1.65 1ba5A15 ARG 19 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 1ba5A15 ARG 19 HD3 0.02 0.01 0.09 -0.04 3.22 3.30 1ba5A15 LYS 20 H -0.19 0.52 -0.21 -0.55 8.42 7.98 1ba5A15 LYS 20 HA -0.13 -0.00 0.45 -0.75 4.32 3.88 1ba5A15 LYS 20 HB2 -0.49 0.09 0.22 -0.04 1.87 1.65 1ba5A15 LYS 20 HB3 -0.39 -0.08 0.01 -0.04 1.79 1.29 1ba5A15 LYS 20 HG2 -0.09 0.03 0.05 -0.04 1.46 1.40 1ba5A15 LYS 20 HG3 -0.08 -0.07 -0.01 -0.04 1.46 1.26 1ba5A15 LYS 20 HD2 -0.11 0.02 0.03 -0.04 1.69 1.60 1ba5A15 LYS 20 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1ba5A15 LYS 20 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1ba5A15 LYS 20 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ba5A15 TYR 21 H -0.32 0.61 0.08 -0.55 8.29 8.12 1ba5A15 TYR 21 HA -0.13 -0.00 0.47 -0.75 4.56 4.14 1ba5A15 TYR 21 HB2 -0.28 0.04 0.20 -0.04 3.06 2.98 1ba5A15 TYR 21 HB3 -0.21 -0.12 0.03 -0.04 2.98 2.64 1ba5A15 TYR 21 HD2 -0.25 0.03 -0.04 -0.04 7.15 6.85 1ba5A15 TYR 21 HE2 -0.24 -0.00 -0.10 -0.04 6.85 6.47 1ba5A15 GLY 22 H -0.11 0.18 0.16 -0.55 8.43 8.12 1ba5A15 GLY 22 HA2 -0.09 0.13 0.27 -0.51 4.01 3.81 1ba5A15 GLY 22 HA3 -0.11 0.09 0.58 -0.51 4.01 4.06 1ba5A15 GLU 23 H -0.10 0.18 0.13 -0.55 8.60 8.25 1ba5A15 GLU 23 HA -0.34 0.04 0.51 -0.75 4.29 3.75 1ba5A15 GLU 23 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 1ba5A15 GLU 23 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 1ba5A15 GLU 23 HG2 0.08 0.03 0.01 -0.04 2.34 2.41 1ba5A15 GLU 23 HG3 0.12 0.03 0.03 -0.04 2.34 2.47 1ba5A15 GLY 24 H -1.25 0.18 0.15 -0.55 8.43 6.95 1ba5A15 GLY 24 HA2 -1.04 -0.02 0.33 -0.51 4.01 2.77 1ba5A15 GLY 24 HA3 -0.43 0.21 0.65 -0.51 4.01 3.94 1ba5A15 ASN 25 H -0.76 0.44 -0.44 -0.55 8.53 7.23 1ba5A15 ASN 25 HA -0.38 0.05 0.45 -0.75 4.76 4.12 1ba5A15 ASN 25 HB2 -0.34 0.20 0.12 -0.04 2.88 2.82 1ba5A15 ASN 25 HB3 -0.40 -0.10 0.08 -0.04 2.79 2.33 1ba5A15 ASN 25 HD21 -0.21 -0.11 -0.06 -0.04 7.03 6.60 1ba5A15 ASN 25 HD22 -0.13 0.07 -0.12 -0.04 7.74 7.51 1ba5A15 TRP 26 H -0.46 0.64 -0.07 -0.55 7.97 7.53 1ba5A15 TRP 26 HA -0.20 0.15 0.41 -0.75 4.62 4.23 1ba5A15 TRP 26 HB2 -0.09 -0.02 0.10 -0.04 3.23 3.18 1ba5A15 TRP 26 HB3 -0.12 0.01 -0.03 -0.04 3.23 3.05 1ba5A15 TRP 26 HD1 -0.04 -0.01 0.07 -0.04 7.22 7.21 1ba5A15 TRP 26 HE1 0.00 0.03 0.02 -0.04 10.20 10.22 1ba5A15 TRP 26 HE3 -0.20 0.04 -0.15 -0.04 7.59 7.24 1ba5A15 TRP 26 HZ2 0.09 0.05 -0.01 -0.04 7.44 7.53 1ba5A15 TRP 26 HZ3 -0.34 0.10 -0.10 -0.04 7.13 6.74 1ba5A15 TRP 26 HH2 -0.00 0.09 -0.07 -0.04 7.19 7.17 1ba5A15 SER 27 H 0.02 0.16 0.04 -0.55 8.46 8.13 1ba5A15 SER 27 HA 0.01 0.09 0.36 -0.75 4.49 4.19 1ba5A15 SER 27 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1ba5A15 SER 27 HB3 -0.05 -0.01 0.09 -0.04 3.93 3.91 1ba5A15 LYS 28 H -0.20 0.08 -0.30 -0.55 8.42 7.44 1ba5A15 LYS 28 HA -0.01 0.06 0.30 -0.75 4.32 3.92 1ba5A15 LYS 28 HB2 -0.90 0.08 -0.03 -0.04 1.87 0.98 1ba5A15 LYS 28 HB3 -1.01 0.09 -0.05 -0.04 1.79 0.77 1ba5A15 LYS 28 HG2 -0.25 -0.12 -0.01 -0.04 1.46 1.04 1ba5A15 LYS 28 HG3 -0.34 0.09 -0.02 -0.04 1.46 1.15 1ba5A15 LYS 28 HD2 -0.24 0.06 -0.02 -0.04 1.69 1.45 1ba5A15 LYS 28 HD3 -0.06 -0.07 -0.10 -0.04 1.68 1.41 1ba5A15 LYS 28 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1ba5A15 LYS 28 HE3 -0.12 0.06 -0.03 -0.04 2.99 2.86 1ba5A15 ILE 29 H -0.27 0.23 -0.43 -0.55 8.25 7.23 1ba5A15 ILE 29 HA 0.12 0.08 0.25 -0.75 4.18 3.89 1ba5A15 ILE 29 HB -0.09 0.06 0.12 -0.04 1.89 1.94 1ba5A15 ILE 29 HG12 -0.05 -0.01 -0.05 -0.04 1.49 1.35 1ba5A15 ILE 29 HG13 -0.19 0.04 -0.00 -0.04 1.21 1.02 1ba5A15 ILE 29 HG23 -0.26 -0.00 -0.21 -0.04 0.93 0.41 1ba5A15 ILE 29 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 1ba5A15 LEU 30 H -0.05 0.44 -0.26 -0.55 8.37 7.95 1ba5A15 LEU 30 HA 0.05 0.01 0.34 -0.75 4.35 4.00 1ba5A15 LEU 30 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 1ba5A15 LEU 30 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.50 1ba5A15 LEU 30 HG -0.06 0.02 0.03 -0.04 1.64 1.59 1ba5A15 LEU 30 HD13 0.02 -0.06 0.03 -0.04 0.93 0.88 1ba5A15 LEU 30 HD23 -0.33 0.01 -0.11 -0.04 0.89 0.42 1ba5A15 LEU 31 H -0.01 0.52 -0.10 -0.55 8.37 8.23 1ba5A15 LEU 31 HA -0.15 0.07 0.51 -0.75 4.35 4.02 1ba5A15 LEU 31 HB2 -0.09 0.08 0.08 -0.04 1.64 1.67 1ba5A15 LEU 31 HB3 -0.81 -0.02 -0.03 -0.04 1.64 0.74 1ba5A15 LEU 31 HG -0.07 -0.05 -0.02 -0.04 1.64 1.46 1ba5A15 LEU 31 HD13 -0.13 0.00 0.03 -0.04 0.93 0.78 1ba5A15 LEU 31 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.75 1ba5A15 HIS 32 H 0.17 0.59 -0.14 -0.55 8.41 8.48 1ba5A15 HIS 32 HA 0.09 0.13 0.81 -0.75 4.63 4.91 1ba5A15 HIS 32 HB2 0.22 0.03 0.11 -0.04 3.26 3.59 1ba5A15 HIS 32 HB3 0.12 -0.03 0.14 -0.04 3.20 3.39 1ba5A15 HIS 32 HD2 0.04 0.00 -0.04 -0.04 6.97 6.93 1ba5A15 HIS 32 HE1 -0.03 -0.05 -0.07 -0.04 7.75 7.56 1ba5A15 TYR 33 H 0.25 0.17 -0.18 -0.55 8.29 7.97 1ba5A15 TYR 33 HA 0.16 0.09 0.57 -0.75 4.56 4.62 1ba5A15 TYR 33 HB2 0.34 -0.06 -0.24 -0.04 3.06 3.05 1ba5A15 TYR 33 HB3 0.34 0.05 0.14 -0.04 2.98 3.47 1ba5A15 TYR 33 HD2 0.27 0.09 0.11 -0.04 7.15 7.57 1ba5A15 TYR 33 HE2 0.00 -0.03 0.07 -0.04 6.85 6.85 1ba5A15 LYS 34 H 0.11 0.04 -0.02 -0.55 8.42 7.99 1ba5A15 LYS 34 HA -0.00 0.00 0.39 -0.75 4.32 3.95 1ba5A15 LYS 34 HB2 -0.09 -0.01 -0.10 -0.04 1.87 1.63 1ba5A15 LYS 34 HB3 -0.15 0.13 -0.02 -0.04 1.79 1.70 1ba5A15 LYS 34 HG2 -0.21 -0.03 -0.24 -0.04 1.46 0.94 1ba5A15 LYS 34 HG3 -0.11 0.01 -0.02 -0.04 1.46 1.30 1ba5A15 LYS 34 HD2 -0.20 0.02 -0.05 -0.04 1.69 1.42 1ba5A15 LYS 34 HD3 -0.21 -0.08 -0.06 -0.04 1.68 1.29 1ba5A15 LYS 34 HE2 -0.09 -0.00 -0.03 -0.04 2.99 2.83 1ba5A15 LYS 34 HE3 -0.10 0.04 -0.05 -0.04 2.99 2.84 1ba5A15 PHE 35 H 0.08 0.30 0.21 -0.55 8.34 8.38 1ba5A15 PHE 35 HA -0.16 0.02 0.58 -0.75 4.62 4.31 1ba5A15 PHE 35 HB2 -0.02 0.07 -0.14 -0.04 3.15 3.01 1ba5A15 PHE 35 HB3 -0.10 -0.02 -0.00 -0.04 3.06 2.90 1ba5A15 PHE 35 HD2 -0.09 -0.01 -0.31 -0.04 7.28 6.83 1ba5A15 PHE 35 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.22 1ba5A15 PHE 35 HZ 0.25 0.04 -0.03 -0.04 7.32 7.53 1ba5A15 ASN 36 H -0.05 0.05 0.05 -0.55 8.53 8.03 1ba5A15 ASN 36 HA -0.06 0.25 0.77 -0.75 4.76 4.96 1ba5A15 ASN 36 HB2 -0.18 0.01 0.10 -0.04 2.88 2.77 1ba5A15 ASN 36 HB3 -0.11 0.00 0.18 -0.04 2.79 2.82 1ba5A15 ASN 36 HD21 -0.12 0.14 -0.20 -0.04 7.03 6.81 1ba5A15 ASN 36 HD22 -0.20 0.01 -0.13 -0.04 7.74 7.38 1ba5A15 ASN 37 H -0.08 0.15 0.07 -0.55 8.53 8.12 1ba5A15 ASN 37 HA -0.03 0.17 0.50 -0.75 4.76 4.64 1ba5A15 ASN 37 HB2 -0.04 0.02 0.13 -0.04 2.88 2.95 1ba5A15 ASN 37 HB3 -0.04 -0.00 0.22 -0.04 2.79 2.93 1ba5A15 ASN 37 HD21 -0.02 -0.05 0.07 -0.04 7.03 6.99 1ba5A15 ASN 37 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 1ba5A15 ARG 38 H -0.02 0.66 -0.10 -0.55 8.46 8.44 1ba5A15 ARG 38 HA -0.01 0.09 0.85 -0.75 4.34 4.51 1ba5A15 ARG 38 HB2 0.03 -0.03 -0.06 -0.04 1.90 1.80 1ba5A15 ARG 38 HB3 -0.12 0.04 -0.04 -0.04 1.80 1.64 1ba5A15 ARG 38 HG2 0.02 0.04 -0.09 -0.04 1.67 1.61 1ba5A15 ARG 38 HG3 0.13 -0.03 -0.03 -0.04 1.67 1.71 1ba5A15 ARG 38 HD2 -0.34 -0.11 -0.13 -0.04 3.22 2.60 1ba5A15 ARG 38 HD3 -1.00 0.04 -0.08 -0.04 3.22 2.14 1ba5A15 THR 39 H -0.03 0.14 0.11 -0.55 8.28 7.96 1ba5A15 THR 39 HA -0.05 0.24 0.62 -0.75 4.39 4.44 1ba5A15 THR 39 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 1ba5A15 THR 39 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 1ba5A15 SER 40 H -0.07 0.22 0.15 -0.55 8.46 8.22 1ba5A15 SER 40 HA -0.44 0.10 0.37 -0.75 4.49 3.76 1ba5A15 SER 40 HB2 -0.00 0.08 0.03 -0.04 3.95 4.02 1ba5A15 SER 40 HB3 0.07 0.05 0.14 -0.04 3.93 4.15 1ba5A15 VAL 41 H -0.12 0.11 -0.09 -0.55 8.24 7.59 1ba5A15 VAL 41 HA -0.14 0.11 0.37 -0.75 4.13 3.72 1ba5A15 VAL 41 HB -0.05 0.08 0.02 -0.04 2.12 2.14 1ba5A15 VAL 41 HG13 -0.03 0.02 0.04 -0.04 0.97 0.96 1ba5A15 VAL 41 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.84 1ba5A15 MET 42 H -0.11 0.03 -0.40 -0.55 8.47 7.44 1ba5A15 MET 42 HA -0.01 0.10 0.43 -0.75 4.52 4.28 1ba5A15 MET 42 HB2 0.00 -0.00 0.17 -0.04 2.15 2.28 1ba5A15 MET 42 HB3 0.22 0.07 -0.00 -0.04 2.03 2.28 1ba5A15 MET 42 HG2 0.01 -0.08 0.03 -0.04 2.63 2.55 1ba5A15 MET 42 HG3 0.05 0.04 0.09 -0.04 2.56 2.71 1ba5A15 MET 42 HE3 0.29 0.02 0.01 -0.04 2.10 2.38 1ba5A15 LEU 43 H -0.28 0.56 -0.09 -0.55 8.37 8.02 1ba5A15 LEU 43 HA -0.01 0.04 0.33 -0.75 4.35 3.96 1ba5A15 LEU 43 HB2 -1.26 0.05 0.10 -0.04 1.64 0.48 1ba5A15 LEU 43 HB3 -0.72 0.01 -0.03 -0.04 1.64 0.85 1ba5A15 LEU 43 HG -0.15 -0.07 -0.09 -0.04 1.64 1.29 1ba5A15 LEU 43 HD13 -0.17 0.01 -0.24 -0.04 0.93 0.49 1ba5A15 LEU 43 HD23 -0.30 0.01 -0.07 -0.04 0.89 0.49 1ba5A15 LYS 44 H -0.86 0.58 -0.17 -0.55 8.42 7.41 1ba5A15 LYS 44 HA -0.25 0.01 0.38 -0.75 4.32 3.71 1ba5A15 LYS 44 HB2 -0.43 0.03 0.10 -0.04 1.87 1.52 1ba5A15 LYS 44 HB3 -0.17 0.04 0.12 -0.04 1.79 1.73 1ba5A15 LYS 44 HG2 0.12 0.03 -0.13 -0.04 1.46 1.44 1ba5A15 LYS 44 HG3 0.46 -0.04 0.02 -0.04 1.46 1.86 1ba5A15 LYS 44 HD2 0.25 -0.04 -0.02 -0.04 1.69 1.84 1ba5A15 LYS 44 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.67 1ba5A15 LYS 44 HE2 0.12 0.00 -0.02 -0.04 2.99 3.05 1ba5A15 LYS 44 HE3 0.13 0.02 -0.04 -0.04 2.99 3.06 1ba5A15 ASP 45 H -0.16 0.58 -0.07 -0.55 8.40 8.20 1ba5A15 ASP 45 HA -0.04 0.02 0.39 -0.75 4.63 4.24 1ba5A15 ASP 45 HB2 -0.06 -0.01 0.15 -0.04 2.71 2.74 1ba5A15 ASP 45 HB3 -0.07 0.04 0.22 -0.04 2.70 2.85 1ba5A15 ARG 46 H -0.13 0.64 -0.06 -0.55 8.46 8.35 1ba5A15 ARG 46 HA -0.24 0.03 0.42 -0.75 4.34 3.79 1ba5A15 ARG 46 HB2 -0.38 0.07 0.11 -0.04 1.90 1.66 1ba5A15 ARG 46 HB3 -0.89 -0.04 -0.00 -0.04 1.80 0.83 1ba5A15 ARG 46 HG2 -0.17 0.06 0.11 -0.04 1.67 1.63 1ba5A15 ARG 46 HG3 -0.60 -0.07 -0.02 -0.04 1.67 0.93 1ba5A15 ARG 46 HD2 -0.44 0.04 -0.00 -0.04 3.22 2.77 1ba5A15 ARG 46 HD3 -0.61 -0.01 0.02 -0.04 3.22 2.58 1ba5A15 TRP 47 H 0.09 0.62 -0.15 -0.55 7.97 7.99 1ba5A15 TRP 47 HA -0.01 -0.02 0.35 -0.75 4.62 4.19 1ba5A15 TRP 47 HB2 0.14 0.04 0.12 -0.04 3.23 3.48 1ba5A15 TRP 47 HB3 0.11 0.09 0.17 -0.04 3.23 3.56 1ba5A15 TRP 47 HD1 0.36 -0.04 -0.06 -0.04 7.22 7.45 1ba5A15 TRP 47 HE1 0.09 -0.02 -0.08 -0.04 10.20 10.16 1ba5A15 TRP 47 HE3 0.10 -0.04 -0.06 -0.04 7.59 7.55 1ba5A15 TRP 47 HZ2 0.05 0.01 -0.09 -0.04 7.44 7.37 1ba5A15 TRP 47 HZ3 0.09 -0.01 -0.13 -0.04 7.13 7.04 1ba5A15 TRP 47 HH2 0.06 0.04 -0.04 -0.04 7.19 7.21 1ba5A15 ARG 48 H 0.04 0.55 -0.23 -0.55 8.46 8.27 1ba5A15 ARG 48 HA -0.26 -0.02 0.34 -0.75 4.34 3.65 1ba5A15 ARG 48 HB2 -0.01 0.03 0.14 -0.04 1.90 2.01 1ba5A15 ARG 48 HB3 -0.07 0.19 0.13 -0.04 1.80 2.01 1ba5A15 ARG 48 HG2 -0.09 -0.00 -0.11 -0.04 1.67 1.43 1ba5A15 ARG 48 HG3 -0.08 -0.04 0.06 -0.04 1.67 1.57 1ba5A15 ARG 48 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1ba5A15 ARG 48 HD3 -0.04 0.02 0.00 -0.04 3.22 3.16 1ba5A15 THR 49 H -0.13 0.37 -0.37 -0.55 8.28 7.59 1ba5A15 THR 49 HA -0.13 0.04 0.56 -0.75 4.39 4.11 1ba5A15 THR 49 HB -0.15 0.13 0.17 -0.04 4.32 4.43 1ba5A15 THR 49 HG23 -0.09 -0.02 -0.03 -0.04 1.22 1.04 1ba5A15 MET 50 H -0.14 0.54 0.09 -0.55 8.47 8.42 1ba5A15 MET 50 HA -0.06 0.19 0.36 -0.75 4.52 4.26 1ba5A15 MET 50 HB2 0.18 0.01 0.13 -0.04 2.15 2.44 1ba5A15 MET 50 HB3 0.23 -0.02 -0.04 -0.04 2.03 2.15 1ba5A15 MET 50 HG2 0.18 -0.06 -0.01 -0.04 2.63 2.70 1ba5A15 MET 50 HG3 0.06 0.07 0.03 -0.04 2.56 2.68 1ba5A15 MET 50 HE3 -0.24 -0.02 -0.04 -0.04 2.10 1.75 1ba5A15 LYS 51 H -0.60 0.54 -0.36 -0.55 8.42 7.46 1ba5A15 LYS 51 HA -0.59 0.00 0.35 -0.75 4.32 3.32 1ba5A15 LYS 51 HB2 -0.51 0.17 0.04 -0.04 1.87 1.53 1ba5A15 LYS 51 HB3 -0.40 -0.06 -0.01 -0.04 1.79 1.28 1ba5A15 LYS 51 HG2 -1.49 -0.04 -0.02 -0.04 1.46 -0.13 1ba5A15 LYS 51 HG3 -2.29 0.18 -0.06 -0.04 1.46 -0.76 1ba5A15 LYS 51 HD2 -0.78 -0.08 -0.10 -0.04 1.69 0.69 1ba5A15 LYS 51 HD3 -0.44 0.02 -0.03 -0.04 1.68 1.19 1ba5A15 LYS 51 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.77 1ba5A15 LYS 51 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.88 1ba5A15 LYS 52 H -0.21 0.32 -0.42 -0.55 8.42 7.55 1ba5A15 LYS 52 HA -0.10 0.07 0.69 -0.75 4.32 4.23 1ba5A15 LYS 52 HB2 -0.10 0.12 0.18 -0.04 1.87 2.03 1ba5A15 LYS 52 HB3 -0.07 -0.08 0.02 -0.04 1.79 1.62 1ba5A15 LYS 52 HG2 -0.15 0.05 -0.01 -0.04 1.46 1.31 1ba5A15 LYS 52 HG3 -0.09 -0.05 0.04 -0.04 1.46 1.32 1ba5A15 LYS 52 HD2 -0.07 -0.05 -0.00 -0.04 1.69 1.52 1ba5A15 LYS 52 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.60 1ba5A15 LYS 52 HE2 -0.13 0.10 -0.40 -0.04 2.99 2.52 1ba5A15 LYS 52 HE3 -0.11 -0.03 -0.08 -0.04 2.99 2.73 1ba5A15 LEU 53 H -0.10 0.62 0.07 -0.55 8.37 8.41 1ba5A15 LEU 53 HA -0.03 0.15 0.57 -0.75 4.35 4.29 1ba5A15 LEU 53 HB2 -0.05 -0.01 -0.01 -0.04 1.64 1.53 1ba5A15 LEU 53 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 1ba5A15 LEU 53 HG -0.02 0.02 0.01 -0.04 1.64 1.62 1ba5A15 LEU 53 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1ba5A15 LEU 53 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87