============================================================================= 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 -3.545 5.311 -0.796 -99.200 -91.000 TRP6 6 1.020 -2.139 3.473 -1.407 -99.200 -91.000 TRP 8 1.040 -12.482 -2.248 2.267 -99.200 -91.000 TRP6 8 1.020 -13.647 -1.329 0.385 -99.200 -91.000 TYR 21 0.840 5.785 -11.101 0.185 -99.200 -91.000 TRP 26 1.040 8.140 0.197 -2.518 -99.200 -91.000 TRP6 26 1.020 7.002 0.341 -0.419 -99.200 -91.000 HIS 32 0.900 4.201 -13.421 -4.147 -99.200 -91.000 TYR 33 0.840 -0.261 -10.138 0.126 -99.200 -91.000 PHE 35 1.000 -1.069 -3.335 -2.995 -99.200 -91.000 TRP 47 1.040 5.473 1.340 5.017 -99.200 -91.000 TRP6 47 1.020 3.646 0.316 6.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba5A5 ARG 1 HA 0.00 -0.05 0.10 -0.75 4.34 3.64 1ba5A5 ARG 1 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.85 1ba5A5 ARG 1 HB3 0.00 -0.01 0.01 -0.04 1.80 1.77 1ba5A5 ARG 1 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.63 1ba5A5 ARG 1 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1ba5A5 ARG 1 HD2 -0.01 0.02 -0.13 -0.04 3.22 3.07 1ba5A5 ARG 1 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1ba5A5 LYS 2 H 0.00 0.17 0.06 -0.55 8.42 8.09 1ba5A5 LYS 2 HA -0.01 0.10 0.44 -0.75 4.32 4.11 1ba5A5 LYS 2 HB2 -0.00 0.00 0.08 -0.04 1.87 1.91 1ba5A5 LYS 2 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1ba5A5 LYS 2 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 1ba5A5 LYS 2 HG3 0.00 0.02 -0.11 -0.04 1.46 1.34 1ba5A5 LYS 2 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1ba5A5 LYS 2 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 1ba5A5 LYS 2 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ba5A5 LYS 2 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1ba5A5 ARG 3 H -0.00 0.05 -0.43 -0.55 8.46 7.53 1ba5A5 ARG 3 HA -0.02 0.13 0.57 -0.75 4.34 4.26 1ba5A5 ARG 3 HB2 -0.00 0.08 -0.22 -0.04 1.90 1.71 1ba5A5 ARG 3 HB3 0.01 -0.05 0.03 -0.04 1.80 1.74 1ba5A5 ARG 3 HG2 0.01 0.03 -0.32 -0.04 1.67 1.34 1ba5A5 ARG 3 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 1ba5A5 ARG 3 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.10 1ba5A5 ARG 3 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.13 1ba5A5 GLN 4 H -0.05 0.19 -0.01 -0.55 8.47 8.05 1ba5A5 GLN 4 HA -0.02 0.00 0.48 -0.75 4.36 4.07 1ba5A5 GLN 4 HB2 -0.06 0.06 0.05 -0.04 2.15 2.16 1ba5A5 GLN 4 HB3 -0.13 0.03 0.07 -0.04 2.02 1.94 1ba5A5 GLN 4 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 1ba5A5 GLN 4 HG3 -0.08 -0.00 -0.06 -0.04 2.39 2.21 1ba5A5 GLN 4 HE21 0.01 0.02 -0.18 -0.04 6.97 6.78 1ba5A5 GLN 4 HE22 -0.02 -0.16 -0.66 -0.04 7.69 6.81 1ba5A5 ALA 5 H 0.02 0.08 0.11 -0.55 8.40 8.07 1ba5A5 ALA 5 HA 0.11 0.14 0.46 -0.75 4.34 4.29 1ba5A5 ALA 5 HB3 0.14 0.03 0.17 -0.04 1.41 1.70 1ba5A5 TRP 6 H 0.24 0.25 0.15 -0.55 7.97 8.07 1ba5A5 TRP 6 HA -0.03 0.10 0.67 -0.75 4.62 4.61 1ba5A5 TRP 6 HB2 0.01 0.02 -0.03 -0.04 3.23 3.18 1ba5A5 TRP 6 HB3 -0.02 -0.01 -0.05 -0.04 3.23 3.11 1ba5A5 TRP 6 HD1 -0.02 -0.10 -0.39 -0.04 7.22 6.67 1ba5A5 TRP 6 HE1 -0.06 0.01 -0.05 -0.04 10.20 10.05 1ba5A5 TRP 6 HE3 -0.13 -0.08 -0.07 -0.04 7.59 7.27 1ba5A5 TRP 6 HZ2 -0.15 0.04 -0.19 -0.04 7.44 7.10 1ba5A5 TRP 6 HZ3 -0.48 -0.01 -0.05 -0.04 7.13 6.56 1ba5A5 TRP 6 HH2 -0.32 -0.08 -0.16 -0.04 7.19 6.59 1ba5A5 LEU 7 H 0.07 0.11 0.13 -0.55 8.37 8.14 1ba5A5 LEU 7 HA 0.19 0.23 0.70 -0.75 4.35 4.72 1ba5A5 LEU 7 HB2 -0.20 -0.04 0.15 -0.04 1.64 1.51 1ba5A5 LEU 7 HB3 -0.65 -0.07 0.10 -0.04 1.64 0.98 1ba5A5 LEU 7 HG 0.05 0.08 -0.02 -0.04 1.64 1.72 1ba5A5 LEU 7 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1ba5A5 LEU 7 HD23 -0.27 0.03 0.02 -0.04 0.89 0.63 1ba5A5 TRP 8 H 0.65 0.25 0.20 -0.55 7.97 8.52 1ba5A5 TRP 8 HA 0.08 0.13 0.39 -0.75 4.62 4.47 1ba5A5 TRP 8 HB2 0.05 0.08 0.08 -0.04 3.23 3.40 1ba5A5 TRP 8 HB3 0.05 0.08 0.17 -0.04 3.23 3.49 1ba5A5 TRP 8 HD1 0.05 0.04 -0.16 -0.04 7.22 7.11 1ba5A5 TRP 8 HE1 0.04 0.07 -0.02 -0.04 10.20 10.25 1ba5A5 TRP 8 HE3 0.05 -0.01 0.16 -0.04 7.59 7.76 1ba5A5 TRP 8 HZ2 0.03 0.06 0.01 -0.04 7.44 7.51 1ba5A5 TRP 8 HZ3 0.03 0.05 0.05 -0.04 7.13 7.21 1ba5A5 TRP 8 HH2 0.03 0.06 0.02 -0.04 7.19 7.25 1ba5A5 GLU 9 H -1.38 0.08 -0.20 -0.55 8.60 6.55 1ba5A5 GLU 9 HA -0.19 0.14 0.41 -0.75 4.29 3.89 1ba5A5 GLU 9 HB2 -0.26 0.11 0.03 -0.04 2.09 1.92 1ba5A5 GLU 9 HB3 -1.00 0.04 0.08 -0.04 1.99 1.06 1ba5A5 GLU 9 HG2 -0.64 -0.24 0.01 -0.04 2.34 1.43 1ba5A5 GLU 9 HG3 -0.21 0.07 -0.18 -0.04 2.34 1.97 1ba5A5 GLU 10 H -0.13 0.06 -0.27 -0.55 8.60 7.70 1ba5A5 GLU 10 HA 0.28 0.09 0.42 -0.75 4.29 4.33 1ba5A5 GLU 10 HB2 0.27 0.10 0.15 -0.04 2.09 2.57 1ba5A5 GLU 10 HB3 0.34 0.03 0.04 -0.04 1.99 2.36 1ba5A5 GLU 10 HG2 0.16 0.01 0.06 -0.04 2.34 2.53 1ba5A5 GLU 10 HG3 -0.06 -0.05 0.07 -0.04 2.34 2.26 1ba5A5 ASP 11 H 0.13 0.48 -0.18 -0.55 8.40 8.28 1ba5A5 ASP 11 HA 0.05 0.04 0.34 -0.75 4.63 4.30 1ba5A5 ASP 11 HB2 0.14 0.10 0.17 -0.04 2.71 3.07 1ba5A5 ASP 11 HB3 0.08 0.04 -0.02 -0.04 2.70 2.76 1ba5A5 LYS 12 H 0.10 0.52 -0.04 -0.55 8.42 8.45 1ba5A5 LYS 12 HA 0.07 0.07 0.42 -0.75 4.32 4.12 1ba5A5 LYS 12 HB2 0.06 0.01 0.03 -0.04 1.87 1.93 1ba5A5 LYS 12 HB3 0.11 0.01 0.10 -0.04 1.79 1.96 1ba5A5 LYS 12 HG2 0.14 -0.03 0.02 -0.04 1.46 1.54 1ba5A5 LYS 12 HG3 0.06 0.02 0.19 -0.04 1.46 1.68 1ba5A5 LYS 12 HD2 0.01 0.02 -0.34 -0.04 1.69 1.34 1ba5A5 LYS 12 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 1ba5A5 LYS 12 HE2 0.08 -0.06 0.00 -0.04 2.99 2.97 1ba5A5 LYS 12 HE3 0.01 0.10 0.09 -0.04 2.99 3.14 1ba5A5 ASN 13 H 0.06 0.48 -0.19 -0.55 8.53 8.33 1ba5A5 ASN 13 HA -0.14 0.03 0.40 -0.75 4.76 4.30 1ba5A5 ASN 13 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 1ba5A5 ASN 13 HB3 0.23 -0.04 0.14 -0.04 2.79 3.08 1ba5A5 ASN 13 HD21 -0.67 0.01 -0.02 -0.04 7.03 6.31 1ba5A5 ASN 13 HD22 -0.60 -0.06 0.14 -0.04 7.74 7.18 1ba5A5 LEU 14 H 0.18 0.64 -0.14 -0.55 8.37 8.50 1ba5A5 LEU 14 HA 0.28 0.00 0.42 -0.75 4.35 4.29 1ba5A5 LEU 14 HB2 0.02 -0.03 0.12 -0.04 1.64 1.71 1ba5A5 LEU 14 HB3 0.02 0.11 0.16 -0.04 1.64 1.89 1ba5A5 LEU 14 HG -0.01 -0.08 -0.02 -0.04 1.64 1.50 1ba5A5 LEU 14 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 1ba5A5 LEU 14 HD23 -0.09 0.01 -0.20 -0.04 0.89 0.57 1ba5A5 ARG 15 H 0.06 0.61 -0.07 -0.55 8.46 8.51 1ba5A5 ARG 15 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 1ba5A5 ARG 15 HB2 0.21 0.03 0.12 -0.04 1.90 2.23 1ba5A5 ARG 15 HB3 0.09 0.04 0.15 -0.04 1.80 2.05 1ba5A5 ARG 15 HG2 0.13 0.01 -0.20 -0.04 1.67 1.56 1ba5A5 ARG 15 HG3 0.37 -0.03 0.03 -0.04 1.67 2.00 1ba5A5 ARG 15 HD2 0.12 0.00 -0.03 -0.04 3.22 3.27 1ba5A5 ARG 15 HD3 0.16 0.00 -0.02 -0.04 3.22 3.31 1ba5A5 SER 16 H -0.04 0.50 -0.31 -0.55 8.46 8.07 1ba5A5 SER 16 HA -0.03 0.05 0.49 -0.75 4.49 4.25 1ba5A5 SER 16 HB2 -0.09 -0.04 0.02 -0.04 3.95 3.80 1ba5A5 SER 16 HB3 -0.05 0.01 0.10 -0.04 3.93 3.95 1ba5A5 GLY 17 H -0.24 0.62 0.01 -0.55 8.43 8.28 1ba5A5 GLY 17 HA2 0.03 0.01 0.38 -0.51 4.01 3.92 1ba5A5 GLY 17 HA3 -0.03 0.09 0.34 -0.51 4.01 3.90 1ba5A5 VAL 18 H -0.14 0.73 -0.24 -0.55 8.24 8.05 1ba5A5 VAL 18 HA -0.15 -0.07 0.24 -0.75 4.13 3.39 1ba5A5 VAL 18 HB -0.66 0.21 0.07 -0.04 2.12 1.70 1ba5A5 VAL 18 HG13 -0.84 -0.03 -0.13 -0.04 0.97 -0.08 1ba5A5 VAL 18 HG23 -0.55 -0.04 -0.04 -0.04 0.95 0.29 1ba5A5 ARG 19 H -0.09 0.38 -0.28 -0.55 8.46 7.91 1ba5A5 ARG 19 HA -0.01 0.00 0.44 -0.75 4.34 4.01 1ba5A5 ARG 19 HB2 -0.01 0.15 0.19 -0.04 1.90 2.20 1ba5A5 ARG 19 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.70 1ba5A5 ARG 19 HG2 0.06 -0.03 0.03 -0.04 1.67 1.69 1ba5A5 ARG 19 HG3 0.07 -0.04 0.04 -0.04 1.67 1.71 1ba5A5 ARG 19 HD2 0.26 -0.06 0.00 -0.04 3.22 3.39 1ba5A5 ARG 19 HD3 0.10 -0.08 0.00 -0.04 3.22 3.19 1ba5A5 LYS 20 H -0.08 0.37 -0.21 -0.55 8.42 7.95 1ba5A5 LYS 20 HA -0.14 0.02 0.40 -0.75 4.32 3.83 1ba5A5 LYS 20 HB2 -0.14 -0.01 0.06 -0.04 1.87 1.74 1ba5A5 LYS 20 HB3 -0.29 0.04 0.16 -0.04 1.79 1.65 1ba5A5 LYS 20 HG2 -0.80 0.01 -0.21 -0.04 1.46 0.43 1ba5A5 LYS 20 HG3 -0.26 -0.02 0.03 -0.04 1.46 1.16 1ba5A5 LYS 20 HD2 -0.25 -0.02 -0.03 -0.04 1.69 1.35 1ba5A5 LYS 20 HD3 -0.30 -0.02 -0.03 -0.04 1.68 1.28 1ba5A5 LYS 20 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1ba5A5 LYS 20 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 1ba5A5 TYR 21 H -0.03 0.52 -0.05 -0.55 8.29 8.17 1ba5A5 TYR 21 HA -0.03 0.10 0.69 -0.75 4.56 4.57 1ba5A5 TYR 21 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 1ba5A5 TYR 21 HB3 -0.03 -0.05 -0.01 -0.04 2.98 2.84 1ba5A5 TYR 21 HD2 0.06 0.03 -0.00 -0.04 7.15 7.19 1ba5A5 TYR 21 HE2 -0.10 -0.02 -0.00 -0.04 6.85 6.68 1ba5A5 GLY 22 H 0.01 0.11 0.03 -0.55 8.43 8.04 1ba5A5 GLY 22 HA2 -0.06 0.04 0.39 -0.51 4.01 3.87 1ba5A5 GLY 22 HA3 -0.06 0.13 0.74 -0.51 4.01 4.31 1ba5A5 GLU 23 H -0.14 0.17 0.13 -0.55 8.60 8.21 1ba5A5 GLU 23 HA -0.75 -0.01 0.37 -0.75 4.29 3.15 1ba5A5 GLU 23 HB2 -0.24 -0.04 0.09 -0.04 2.09 1.86 1ba5A5 GLU 23 HB3 -0.07 0.07 0.11 -0.04 1.99 2.06 1ba5A5 GLU 23 HG2 0.25 0.05 -0.01 -0.04 2.34 2.58 1ba5A5 GLU 23 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.22 1ba5A5 GLY 24 H -2.43 0.11 0.08 -0.55 8.43 5.64 1ba5A5 GLY 24 HA2 -0.84 -0.01 0.40 -0.51 4.01 3.05 1ba5A5 GLY 24 HA3 -0.43 0.24 0.64 -0.51 4.01 3.95 1ba5A5 ASN 25 H -0.60 0.56 -0.76 -0.55 8.53 7.19 1ba5A5 ASN 25 HA -0.24 0.08 0.53 -0.75 4.76 4.38 1ba5A5 ASN 25 HB2 -0.18 0.22 0.10 -0.04 2.88 2.97 1ba5A5 ASN 25 HB3 -0.13 -0.11 0.12 -0.04 2.79 2.63 1ba5A5 ASN 25 HD21 -0.19 0.37 -0.20 -0.04 7.03 6.96 1ba5A5 ASN 25 HD22 -0.12 -0.02 -0.07 -0.04 7.74 7.49 1ba5A5 TRP 26 H -0.69 0.58 -0.49 -0.55 7.97 6.82 1ba5A5 TRP 26 HA 0.04 0.06 0.29 -0.75 4.62 4.25 1ba5A5 TRP 26 HB2 0.03 0.00 0.06 -0.04 3.23 3.28 1ba5A5 TRP 26 HB3 0.06 -0.01 -0.01 -0.04 3.23 3.23 1ba5A5 TRP 26 HD1 0.03 0.01 0.10 -0.04 7.22 7.32 1ba5A5 TRP 26 HE1 0.04 0.05 0.08 -0.04 10.20 10.33 1ba5A5 TRP 26 HE3 -0.02 0.02 -0.08 -0.04 7.59 7.47 1ba5A5 TRP 26 HZ2 0.11 0.10 0.03 -0.04 7.44 7.63 1ba5A5 TRP 26 HZ3 -0.36 0.08 -0.04 -0.04 7.13 6.77 1ba5A5 TRP 26 HH2 0.01 0.08 0.01 -0.04 7.19 7.26 1ba5A5 SER 27 H 0.15 0.15 -0.12 -0.55 8.46 8.09 1ba5A5 SER 27 HA 0.08 0.06 0.27 -0.75 4.49 4.15 1ba5A5 SER 27 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 1ba5A5 SER 27 HB3 0.01 0.07 0.00 -0.04 3.93 3.98 1ba5A5 LYS 28 H -0.05 0.12 -0.50 -0.55 8.42 7.44 1ba5A5 LYS 28 HA -0.16 0.10 0.49 -0.75 4.32 4.00 1ba5A5 LYS 28 HB2 -0.11 -0.04 0.03 -0.04 1.87 1.71 1ba5A5 LYS 28 HB3 -0.16 0.14 0.10 -0.04 1.79 1.83 1ba5A5 LYS 28 HG2 -0.33 0.05 -0.06 -0.04 1.46 1.08 1ba5A5 LYS 28 HG3 -0.60 -0.02 -0.16 -0.04 1.46 0.64 1ba5A5 LYS 28 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.57 1ba5A5 LYS 28 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.60 1ba5A5 LYS 28 HE2 -0.11 -0.04 -0.01 -0.04 2.99 2.79 1ba5A5 LYS 28 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1ba5A5 ILE 29 H -0.04 0.49 0.00 -0.55 8.25 8.15 1ba5A5 ILE 29 HA -0.03 0.05 0.35 -0.75 4.18 3.79 1ba5A5 ILE 29 HB 0.26 -0.04 0.13 -0.04 1.89 2.20 1ba5A5 ILE 29 HG12 0.27 0.04 -0.19 -0.04 1.49 1.57 1ba5A5 ILE 29 HG13 0.02 0.10 -0.01 -0.04 1.21 1.28 1ba5A5 ILE 29 HG23 0.39 -0.00 -0.18 -0.04 0.93 1.10 1ba5A5 ILE 29 HD13 -0.07 -0.02 -0.29 -0.04 0.88 0.46 1ba5A5 LEU 30 H 0.18 0.59 -0.06 -0.55 8.37 8.53 1ba5A5 LEU 30 HA -0.06 0.23 0.10 -0.75 4.35 3.87 1ba5A5 LEU 30 HB2 0.17 -0.06 -0.03 -0.04 1.64 1.67 1ba5A5 LEU 30 HB3 0.38 -0.10 -0.02 -0.04 1.64 1.86 1ba5A5 LEU 30 HG 0.08 0.15 -0.11 -0.04 1.64 1.72 1ba5A5 LEU 30 HD13 0.03 0.00 -0.31 -0.04 0.93 0.62 1ba5A5 LEU 30 HD23 0.18 -0.06 -0.24 -0.04 0.89 0.73 1ba5A5 LEU 31 H -0.09 0.17 -0.83 -0.55 8.37 7.07 1ba5A5 LEU 31 HA -0.16 -0.01 0.32 -0.75 4.35 3.75 1ba5A5 LEU 31 HB2 -0.22 0.18 0.23 -0.04 1.64 1.79 1ba5A5 LEU 31 HB3 -0.62 0.00 0.06 -0.04 1.64 1.04 1ba5A5 LEU 31 HG -0.25 -0.06 0.01 -0.04 1.64 1.30 1ba5A5 LEU 31 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.59 1ba5A5 LEU 31 HD23 -0.10 0.01 0.02 -0.04 0.89 0.77 1ba5A5 HIS 32 H -0.20 0.32 -0.16 -0.55 8.41 7.83 1ba5A5 HIS 32 HA -0.18 0.10 0.66 -0.75 4.63 4.45 1ba5A5 HIS 32 HB2 -0.39 0.01 0.15 -0.04 3.26 2.99 1ba5A5 HIS 32 HB3 -0.37 -0.04 0.03 -0.04 3.20 2.78 1ba5A5 HIS 32 HD2 -0.64 0.18 0.05 -0.04 6.97 6.51 1ba5A5 HIS 32 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.60 1ba5A5 TYR 33 H -0.05 0.54 0.06 -0.55 8.29 8.29 1ba5A5 TYR 33 HA -0.15 0.11 0.56 -0.75 4.56 4.32 1ba5A5 TYR 33 HB2 -0.17 0.05 0.06 -0.04 3.06 2.96 1ba5A5 TYR 33 HB3 -0.37 -0.08 0.01 -0.04 2.98 2.49 1ba5A5 TYR 33 HD2 0.09 0.01 0.01 -0.04 7.15 7.22 1ba5A5 TYR 33 HE2 0.03 0.00 -0.00 -0.04 6.85 6.84 1ba5A5 LYS 34 H -0.13 0.41 -0.23 -0.55 8.42 7.92 1ba5A5 LYS 34 HA -0.16 0.02 0.44 -0.75 4.32 3.87 1ba5A5 LYS 34 HB2 -0.09 0.15 0.05 -0.04 1.87 1.94 1ba5A5 LYS 34 HB3 -0.07 -0.07 0.14 -0.04 1.79 1.75 1ba5A5 LYS 34 HG2 -0.03 0.21 -0.14 -0.04 1.46 1.46 1ba5A5 LYS 34 HG3 -0.03 -0.06 0.01 -0.04 1.46 1.34 1ba5A5 LYS 34 HD2 -0.02 -0.05 -0.00 -0.04 1.69 1.58 1ba5A5 LYS 34 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 1ba5A5 LYS 34 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.93 1ba5A5 LYS 34 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1ba5A5 PHE 35 H -0.05 0.06 0.17 -0.55 8.34 7.96 1ba5A5 PHE 35 HA 0.00 0.12 0.46 -0.75 4.62 4.44 1ba5A5 PHE 35 HB2 -0.02 -0.09 0.05 -0.04 3.15 3.04 1ba5A5 PHE 35 HB3 -0.03 -0.20 0.16 -0.04 3.06 2.95 1ba5A5 PHE 35 HD2 0.06 -0.07 0.00 -0.04 7.28 7.23 1ba5A5 PHE 35 HE2 0.11 -0.07 -0.09 -0.04 7.38 7.29 1ba5A5 PHE 35 HZ 0.12 -0.03 -0.09 -0.04 7.32 7.28 1ba5A5 ASN 36 H 0.10 0.01 0.10 -0.55 8.53 8.19 1ba5A5 ASN 36 HA -0.01 0.17 0.43 -0.75 4.76 4.59 1ba5A5 ASN 36 HB2 -0.09 -0.15 0.17 -0.04 2.88 2.76 1ba5A5 ASN 36 HB3 -0.07 0.10 0.02 -0.04 2.79 2.80 1ba5A5 ASN 36 HD21 -0.09 -0.07 0.08 -0.04 7.03 6.90 1ba5A5 ASN 36 HD22 -0.15 -0.03 0.02 -0.04 7.74 7.55 1ba5A5 ASN 37 H -0.09 -0.00 -0.05 -0.55 8.53 7.85 1ba5A5 ASN 37 HA -0.03 0.23 0.49 -0.75 4.76 4.70 1ba5A5 ASN 37 HB2 -0.05 0.11 -0.21 -0.04 2.88 2.68 1ba5A5 ASN 37 HB3 -0.09 -0.05 0.06 -0.04 2.79 2.67 1ba5A5 ASN 37 HD21 -0.03 0.12 0.10 -0.04 7.03 7.18 1ba5A5 ASN 37 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 1ba5A5 ARG 38 H -0.00 0.10 -0.08 -0.55 8.46 7.93 1ba5A5 ARG 38 HA -0.25 0.13 0.61 -0.75 4.34 4.08 1ba5A5 ARG 38 HB2 -0.11 -0.08 0.08 -0.04 1.90 1.75 1ba5A5 ARG 38 HB3 -0.09 0.05 -0.08 -0.04 1.80 1.65 1ba5A5 ARG 38 HG2 -0.38 0.04 -0.01 -0.04 1.67 1.28 1ba5A5 ARG 38 HG3 -0.38 -0.06 0.08 -0.04 1.67 1.27 1ba5A5 ARG 38 HD2 -0.53 -0.09 -0.11 -0.04 3.22 2.44 1ba5A5 ARG 38 HD3 -0.88 -0.05 0.01 -0.04 3.22 2.26 1ba5A5 THR 39 H -0.12 0.11 0.21 -0.55 8.28 7.94 1ba5A5 THR 39 HA -0.02 0.29 0.82 -0.75 4.39 4.72 1ba5A5 THR 39 HB -0.04 -0.04 0.13 -0.04 4.32 4.33 1ba5A5 THR 39 HG23 -0.05 0.08 -0.17 -0.04 1.22 1.04 1ba5A5 SER 40 H -0.02 0.27 0.14 -0.55 8.46 8.30 1ba5A5 SER 40 HA -0.18 0.07 0.36 -0.75 4.49 3.99 1ba5A5 SER 40 HB2 -0.01 0.00 0.13 -0.04 3.95 4.04 1ba5A5 SER 40 HB3 0.02 0.06 0.07 -0.04 3.93 4.03 1ba5A5 VAL 41 H -0.06 0.12 -0.11 -0.55 8.24 7.64 1ba5A5 VAL 41 HA -0.08 0.10 0.41 -0.75 4.13 3.80 1ba5A5 VAL 41 HB -0.03 0.05 0.10 -0.04 2.12 2.20 1ba5A5 VAL 41 HG13 -0.04 0.01 -0.00 -0.04 0.97 0.90 1ba5A5 VAL 41 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1ba5A5 MET 42 H -0.07 0.04 -0.25 -0.55 8.47 7.65 1ba5A5 MET 42 HA 0.07 0.11 0.40 -0.75 4.52 4.35 1ba5A5 MET 42 HB2 -0.08 -0.14 0.20 -0.04 2.15 2.10 1ba5A5 MET 42 HB3 0.03 0.03 0.02 -0.04 2.03 2.07 1ba5A5 MET 42 HG2 -0.22 0.07 0.06 -0.04 2.63 2.49 1ba5A5 MET 42 HG3 0.14 0.04 0.06 -0.04 2.56 2.76 1ba5A5 MET 42 HE3 -0.10 0.01 0.04 -0.04 2.10 2.00 1ba5A5 LEU 43 H -0.16 0.56 -0.07 -0.55 8.37 8.16 1ba5A5 LEU 43 HA -0.13 0.02 0.37 -0.75 4.35 3.86 1ba5A5 LEU 43 HB2 -0.78 0.08 0.14 -0.04 1.64 1.04 1ba5A5 LEU 43 HB3 -0.87 -0.03 -0.00 -0.04 1.64 0.70 1ba5A5 LEU 43 HG -0.09 -0.03 0.01 -0.04 1.64 1.49 1ba5A5 LEU 43 HD13 0.05 -0.02 -0.26 -0.04 0.93 0.66 1ba5A5 LEU 43 HD23 -0.20 0.00 -0.03 -0.04 0.89 0.62 1ba5A5 LYS 44 H -0.60 0.59 -0.12 -0.55 8.42 7.74 1ba5A5 LYS 44 HA -0.41 -0.02 0.41 -0.75 4.32 3.55 1ba5A5 LYS 44 HB2 -0.17 0.08 0.25 -0.04 1.87 1.98 1ba5A5 LYS 44 HB3 -0.00 0.00 0.02 -0.04 1.79 1.77 1ba5A5 LYS 44 HG2 0.31 -0.03 0.07 -0.04 1.46 1.77 1ba5A5 LYS 44 HG3 -0.76 0.04 0.11 -0.04 1.46 0.81 1ba5A5 LYS 44 HD2 -0.05 -0.06 -0.13 -0.04 1.69 1.41 1ba5A5 LYS 44 HD3 0.09 0.02 0.00 -0.04 1.68 1.76 1ba5A5 LYS 44 HE2 0.44 0.03 0.03 -0.04 2.99 3.45 1ba5A5 LYS 44 HE3 0.21 -0.07 0.00 -0.04 2.99 3.09 1ba5A5 ASP 45 H -0.09 0.60 0.05 -0.55 8.40 8.41 1ba5A5 ASP 45 HA -0.01 -0.00 0.35 -0.75 4.63 4.22 1ba5A5 ASP 45 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1ba5A5 ASP 45 HB3 0.01 -0.01 0.03 -0.04 2.70 2.68 1ba5A5 ARG 46 H -0.06 0.59 -0.25 -0.55 8.46 8.18 1ba5A5 ARG 46 HA -0.19 0.03 0.34 -0.75 4.34 3.77 1ba5A5 ARG 46 HB2 -0.38 -0.01 0.06 -0.04 1.90 1.53 1ba5A5 ARG 46 HB3 -0.38 0.07 0.17 -0.04 1.80 1.61 1ba5A5 ARG 46 HG2 -2.02 -0.07 -0.09 -0.04 1.67 -0.55 1ba5A5 ARG 46 HG3 -0.49 0.02 -0.37 -0.04 1.67 0.79 1ba5A5 ARG 46 HD2 -0.46 0.01 -0.04 -0.04 3.22 2.70 1ba5A5 ARG 46 HD3 -1.35 -0.02 -0.07 -0.04 3.22 1.74 1ba5A5 TRP 47 H 0.01 0.60 0.01 -0.55 7.97 8.04 1ba5A5 TRP 47 HA -0.11 0.02 0.34 -0.75 4.62 4.11 1ba5A5 TRP 47 HB2 0.04 0.04 0.15 -0.04 3.23 3.42 1ba5A5 TRP 47 HB3 0.19 0.06 0.13 -0.04 3.23 3.57 1ba5A5 TRP 47 HD1 0.29 -0.01 -0.05 -0.04 7.22 7.40 1ba5A5 TRP 47 HE1 0.06 0.02 -0.01 -0.04 10.20 10.23 1ba5A5 TRP 47 HE3 -0.07 -0.02 -0.05 -0.04 7.59 7.41 1ba5A5 TRP 47 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.43 1ba5A5 TRP 47 HZ3 -0.03 -0.00 -0.04 -0.04 7.13 7.02 1ba5A5 TRP 47 HH2 0.01 0.06 0.01 -0.04 7.19 7.23 1ba5A5 ARG 48 H 0.09 0.63 -0.23 -0.55 8.46 8.39 1ba5A5 ARG 48 HA -0.04 -0.01 0.48 -0.75 4.34 4.01 1ba5A5 ARG 48 HB2 0.01 0.16 0.18 -0.04 1.90 2.20 1ba5A5 ARG 48 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 1ba5A5 ARG 48 HG2 0.18 0.01 0.07 -0.04 1.67 1.89 1ba5A5 ARG 48 HG3 0.08 -0.07 -0.10 -0.04 1.67 1.55 1ba5A5 ARG 48 HD2 0.06 0.00 0.01 -0.04 3.22 3.25 1ba5A5 ARG 48 HD3 0.07 -0.03 0.05 -0.04 3.22 3.27 1ba5A5 THR 49 H -0.08 0.67 -0.08 -0.55 8.28 8.25 1ba5A5 THR 49 HA -0.09 -0.03 0.55 -0.75 4.39 4.05 1ba5A5 THR 49 HB -0.07 -0.05 0.19 -0.04 4.32 4.35 1ba5A5 THR 49 HG23 -0.04 -0.00 0.04 -0.04 1.22 1.18 1ba5A5 MET 50 H -0.26 0.20 -0.85 -0.55 8.47 7.01 1ba5A5 MET 50 HA -0.22 0.14 0.83 -0.75 4.52 4.52 1ba5A5 MET 50 HB2 -0.22 0.08 -0.11 -0.04 2.15 1.86 1ba5A5 MET 50 HB3 -0.51 0.02 0.09 -0.04 2.03 1.60 1ba5A5 MET 50 HG2 -0.10 -0.07 -0.06 -0.04 2.63 2.36 1ba5A5 MET 50 HG3 -0.34 0.03 -0.07 -0.04 2.56 2.13 1ba5A5 MET 50 HE3 -0.04 -0.01 -0.01 -0.04 2.10 1.99 1ba5A5 LYS 51 H -0.51 0.44 0.18 -0.55 8.42 7.97 1ba5A5 LYS 51 HA -0.45 0.14 0.68 -0.75 4.32 3.93 1ba5A5 LYS 51 HB2 -1.13 -0.04 0.09 -0.04 1.87 0.76 1ba5A5 LYS 51 HB3 -0.49 0.00 0.20 -0.04 1.79 1.46 1ba5A5 LYS 51 HG2 -0.18 -0.05 -0.01 -0.04 1.46 1.18 1ba5A5 LYS 51 HG3 -0.18 0.03 -0.23 -0.04 1.46 1.04 1ba5A5 LYS 51 HD2 -0.22 0.06 0.12 -0.04 1.69 1.61 1ba5A5 LYS 51 HD3 -0.29 -0.02 0.04 -0.04 1.68 1.36 1ba5A5 LYS 51 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1ba5A5 LYS 51 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.87 1ba5A5 LYS 52 H -0.21 0.37 0.21 -0.55 8.42 8.23 1ba5A5 LYS 52 HA -0.10 0.09 0.54 -0.75 4.32 4.10 1ba5A5 LYS 52 HB2 -0.08 -0.06 0.16 -0.04 1.87 1.86 1ba5A5 LYS 52 HB3 -0.08 0.06 0.17 -0.04 1.79 1.89 1ba5A5 LYS 52 HG2 -0.05 0.02 -0.18 -0.04 1.46 1.21 1ba5A5 LYS 52 HG3 -0.05 -0.01 0.05 -0.04 1.46 1.41 1ba5A5 LYS 52 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1ba5A5 LYS 52 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 1ba5A5 LYS 52 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1ba5A5 LYS 52 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1ba5A5 LEU 53 H -0.12 0.09 -0.19 -0.55 8.37 7.61 1ba5A5 LEU 53 HA -0.07 0.18 0.50 -0.75 4.35 4.20 1ba5A5 LEU 53 HB2 -0.06 -0.05 -0.03 -0.04 1.64 1.46 1ba5A5 LEU 53 HB3 -0.08 0.13 0.06 -0.04 1.64 1.70 1ba5A5 LEU 53 HG -0.05 0.01 0.03 -0.04 1.64 1.59 1ba5A5 LEU 53 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 1ba5A5 LEU 53 HD23 -0.06 0.01 0.05 -0.04 0.89 0.85