============================================================================= 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 -4.001 4.484 -1.569 -99.200 -91.000 TRP6 6 1.020 -2.645 2.543 -1.224 -99.200 -91.000 TRP 8 1.040 -11.910 -2.818 3.748 -99.200 -91.000 TRP6 8 1.020 -12.998 -3.007 1.621 -99.200 -91.000 TYR 21 0.840 6.119 -10.143 0.195 -99.200 -91.000 TRP 26 1.040 8.968 0.066 -2.639 -99.200 -91.000 TRP6 26 1.020 8.017 0.518 -0.485 -99.200 -91.000 HIS 32 0.900 4.105 -12.826 -4.916 -99.200 -91.000 TYR 33 0.840 -0.190 -9.034 0.522 -99.200 -91.000 PHE 35 1.000 -1.480 -3.250 -2.940 -99.200 -91.000 TRP 47 1.040 5.570 1.281 5.016 -99.200 -91.000 TRP6 47 1.020 4.140 0.096 6.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba5A2 ARG 1 HA 0.01 -0.03 0.22 -0.75 4.34 3.78 1ba5A2 ARG 1 HB2 0.01 -0.00 0.07 -0.04 1.90 1.93 1ba5A2 ARG 1 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 1ba5A2 ARG 1 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 1ba5A2 ARG 1 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.53 1ba5A2 ARG 1 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1ba5A2 ARG 1 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 1ba5A2 LYS 2 H 0.02 0.28 0.12 -0.55 8.42 8.28 1ba5A2 LYS 2 HA 0.02 0.01 0.33 -0.75 4.32 3.92 1ba5A2 LYS 2 HB2 0.03 -0.14 0.07 -0.04 1.87 1.78 1ba5A2 LYS 2 HB3 0.02 0.23 0.28 -0.04 1.79 2.28 1ba5A2 LYS 2 HG2 0.01 -0.06 -0.51 -0.04 1.46 0.87 1ba5A2 LYS 2 HG3 0.02 -0.02 -0.15 -0.04 1.46 1.26 1ba5A2 LYS 2 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1ba5A2 LYS 2 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 1ba5A2 LYS 2 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 1ba5A2 LYS 2 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1ba5A2 ARG 3 H 0.04 0.13 -0.01 -0.55 8.46 8.07 1ba5A2 ARG 3 HA 0.05 0.16 0.49 -0.75 4.34 4.28 1ba5A2 ARG 3 HB2 0.04 0.12 -0.25 -0.04 1.90 1.77 1ba5A2 ARG 3 HB3 0.06 -0.03 0.11 -0.04 1.80 1.90 1ba5A2 ARG 3 HG2 0.05 -0.00 0.02 -0.04 1.67 1.70 1ba5A2 ARG 3 HG3 0.07 -0.05 -0.06 -0.04 1.67 1.60 1ba5A2 ARG 3 HD2 0.04 0.05 0.10 -0.04 3.22 3.37 1ba5A2 ARG 3 HD3 0.03 0.03 0.04 -0.04 3.22 3.28 1ba5A2 GLN 4 H 0.05 0.18 0.02 -0.55 8.47 8.17 1ba5A2 GLN 4 HA 0.09 0.02 0.49 -0.75 4.36 4.20 1ba5A2 GLN 4 HB2 0.05 -0.00 0.11 -0.04 2.15 2.27 1ba5A2 GLN 4 HB3 0.05 0.04 0.18 -0.04 2.02 2.25 1ba5A2 GLN 4 HG2 0.05 0.03 -0.19 -0.04 2.40 2.25 1ba5A2 GLN 4 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.35 1ba5A2 GLN 4 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1ba5A2 GLN 4 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 1ba5A2 ALA 5 H 0.15 0.13 0.27 -0.55 8.40 8.40 1ba5A2 ALA 5 HA 0.13 0.12 0.62 -0.75 4.34 4.46 1ba5A2 ALA 5 HB3 0.21 0.03 -0.09 -0.04 1.41 1.51 1ba5A2 TRP 6 H 0.32 0.27 0.24 -0.55 7.97 8.26 1ba5A2 TRP 6 HA 0.08 0.11 0.88 -0.75 4.62 4.93 1ba5A2 TRP 6 HB2 0.07 0.03 0.04 -0.04 3.23 3.33 1ba5A2 TRP 6 HB3 0.10 0.05 -0.06 -0.04 3.23 3.27 1ba5A2 TRP 6 HD1 0.04 -0.04 -0.40 -0.04 7.22 6.79 1ba5A2 TRP 6 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.11 1ba5A2 TRP 6 HE3 0.14 -0.03 -0.17 -0.04 7.59 7.49 1ba5A2 TRP 6 HZ2 -0.03 -0.04 -0.22 -0.04 7.44 7.11 1ba5A2 TRP 6 HZ3 0.31 0.13 -0.24 -0.04 7.13 7.29 1ba5A2 TRP 6 HH2 -0.07 0.02 -0.08 -0.04 7.19 7.02 1ba5A2 LEU 7 H 0.07 0.12 0.17 -0.55 8.37 8.18 1ba5A2 LEU 7 HA 0.32 0.21 0.69 -0.75 4.35 4.81 1ba5A2 LEU 7 HB2 -0.03 -0.12 0.15 -0.04 1.64 1.60 1ba5A2 LEU 7 HB3 0.20 -0.01 0.14 -0.04 1.64 1.93 1ba5A2 LEU 7 HG 0.04 -0.01 -0.02 -0.04 1.64 1.61 1ba5A2 LEU 7 HD13 0.01 0.02 0.01 -0.04 0.93 0.94 1ba5A2 LEU 7 HD23 0.23 0.04 -0.02 -0.04 0.89 1.09 1ba5A2 TRP 8 H 0.81 0.23 0.20 -0.55 7.97 8.66 1ba5A2 TRP 8 HA 0.12 0.15 0.41 -0.75 4.62 4.55 1ba5A2 TRP 8 HB2 0.07 0.09 0.10 -0.04 3.23 3.45 1ba5A2 TRP 8 HB3 0.06 0.05 0.17 -0.04 3.23 3.48 1ba5A2 TRP 8 HD1 0.05 0.05 -0.07 -0.04 7.22 7.20 1ba5A2 TRP 8 HE1 0.03 0.05 -0.03 -0.04 10.20 10.21 1ba5A2 TRP 8 HE3 0.04 -0.09 0.17 -0.04 7.59 7.67 1ba5A2 TRP 8 HZ2 0.01 0.06 0.01 -0.04 7.44 7.48 1ba5A2 TRP 8 HZ3 0.01 0.03 0.05 -0.04 7.13 7.18 1ba5A2 TRP 8 HH2 0.01 0.05 0.02 -0.04 7.19 7.23 1ba5A2 GLU 9 H -1.01 0.06 -0.17 -0.55 8.60 6.93 1ba5A2 GLU 9 HA -0.80 0.14 0.44 -0.75 4.29 3.32 1ba5A2 GLU 9 HB2 -1.93 0.03 0.10 -0.04 2.09 0.25 1ba5A2 GLU 9 HB3 -0.70 -0.05 0.06 -0.04 1.99 1.26 1ba5A2 GLU 9 HG2 -0.41 -0.01 -0.02 -0.04 2.34 1.86 1ba5A2 GLU 9 HG3 -0.54 0.05 0.03 -0.04 2.34 1.84 1ba5A2 GLU 10 H -0.21 0.00 -0.18 -0.55 8.60 7.66 1ba5A2 GLU 10 HA -0.27 0.17 0.41 -0.75 4.29 3.85 1ba5A2 GLU 10 HB2 0.09 0.04 0.18 -0.04 2.09 2.36 1ba5A2 GLU 10 HB3 -0.09 0.05 0.05 -0.04 1.99 1.96 1ba5A2 GLU 10 HG2 -0.24 0.13 0.08 -0.04 2.34 2.27 1ba5A2 GLU 10 HG3 -0.21 -0.08 0.08 -0.04 2.34 2.10 1ba5A2 ASP 11 H 0.27 0.49 -0.25 -0.55 8.40 8.36 1ba5A2 ASP 11 HA 0.40 0.03 0.37 -0.75 4.63 4.67 1ba5A2 ASP 11 HB2 0.32 0.02 0.03 -0.04 2.71 3.04 1ba5A2 ASP 11 HB3 0.21 0.12 0.11 -0.04 2.70 3.09 1ba5A2 LYS 12 H 0.04 0.48 -0.18 -0.55 8.42 8.21 1ba5A2 LYS 12 HA 0.08 0.03 0.46 -0.75 4.32 4.13 1ba5A2 LYS 12 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 1ba5A2 LYS 12 HB3 -0.09 0.08 0.20 -0.04 1.79 1.94 1ba5A2 LYS 12 HG2 0.03 -0.04 -0.06 -0.04 1.46 1.35 1ba5A2 LYS 12 HG3 0.06 0.00 0.05 -0.04 1.46 1.53 1ba5A2 LYS 12 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1ba5A2 LYS 12 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1ba5A2 LYS 12 HE2 0.10 0.01 0.00 -0.04 2.99 3.06 1ba5A2 LYS 12 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1ba5A2 ASN 13 H -0.06 0.69 -0.02 -0.55 8.53 8.59 1ba5A2 ASN 13 HA -0.06 -0.01 0.39 -0.75 4.76 4.33 1ba5A2 ASN 13 HB2 -0.44 0.09 0.19 -0.04 2.88 2.68 1ba5A2 ASN 13 HB3 -0.35 -0.05 0.02 -0.04 2.79 2.37 1ba5A2 ASN 13 HD21 -0.67 0.48 0.09 -0.04 7.03 6.88 1ba5A2 ASN 13 HD22 -0.30 -0.13 -0.04 -0.04 7.74 7.22 1ba5A2 LEU 14 H 0.27 0.60 -0.22 -0.55 8.37 8.47 1ba5A2 LEU 14 HA 0.24 -0.02 0.40 -0.75 4.35 4.22 1ba5A2 LEU 14 HB2 0.68 -0.01 0.09 -0.04 1.64 2.35 1ba5A2 LEU 14 HB3 0.33 0.13 0.16 -0.04 1.64 2.23 1ba5A2 LEU 14 HG 0.13 0.00 -0.22 -0.04 1.64 1.51 1ba5A2 LEU 14 HD13 0.18 -0.01 0.02 -0.04 0.93 1.08 1ba5A2 LEU 14 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 1ba5A2 ARG 15 H 0.13 0.59 -0.06 -0.55 8.46 8.56 1ba5A2 ARG 15 HA 0.11 0.02 0.36 -0.75 4.34 4.07 1ba5A2 ARG 15 HB2 0.24 0.06 0.14 -0.04 1.90 2.30 1ba5A2 ARG 15 HB3 0.11 0.03 0.21 -0.04 1.80 2.11 1ba5A2 ARG 15 HG2 0.15 -0.01 -0.17 -0.04 1.67 1.60 1ba5A2 ARG 15 HG3 0.43 -0.01 0.02 -0.04 1.67 2.07 1ba5A2 ARG 15 HD2 0.13 -0.02 -0.01 -0.04 3.22 3.27 1ba5A2 ARG 15 HD3 0.15 -0.00 -0.02 -0.04 3.22 3.30 1ba5A2 SER 16 H -0.03 0.70 -0.01 -0.55 8.46 8.57 1ba5A2 SER 16 HA -0.03 0.03 0.39 -0.75 4.49 4.13 1ba5A2 SER 16 HB2 0.06 -0.03 0.01 -0.04 3.95 3.95 1ba5A2 SER 16 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 1ba5A2 GLY 17 H -0.45 0.57 -0.17 -0.55 8.43 7.83 1ba5A2 GLY 17 HA2 -0.23 -0.01 0.41 -0.51 4.01 3.66 1ba5A2 GLY 17 HA3 -0.52 0.09 0.35 -0.51 4.01 3.42 1ba5A2 VAL 18 H -0.32 0.73 0.01 -0.55 8.24 8.11 1ba5A2 VAL 18 HA -0.33 0.00 0.29 -0.75 4.13 3.34 1ba5A2 VAL 18 HB -1.22 0.16 0.10 -0.04 2.12 1.11 1ba5A2 VAL 18 HG13 -1.30 -0.02 -0.18 -0.04 0.97 -0.57 1ba5A2 VAL 18 HG23 -0.41 -0.01 0.05 -0.04 0.95 0.54 1ba5A2 ARG 19 H -0.29 0.49 -0.36 -0.55 8.46 7.74 1ba5A2 ARG 19 HA -0.08 -0.03 0.39 -0.75 4.34 3.87 1ba5A2 ARG 19 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 1ba5A2 ARG 19 HB3 -0.07 0.09 0.18 -0.04 1.80 1.96 1ba5A2 ARG 19 HG2 0.02 -0.07 -0.03 -0.04 1.67 1.56 1ba5A2 ARG 19 HG3 -0.02 0.03 -0.25 -0.04 1.67 1.38 1ba5A2 ARG 19 HD2 0.02 0.02 0.11 -0.04 3.22 3.33 1ba5A2 ARG 19 HD3 0.10 -0.02 0.03 -0.04 3.22 3.28 1ba5A2 LYS 20 H -0.16 0.48 -0.19 -0.55 8.42 8.00 1ba5A2 LYS 20 HA -0.13 0.01 0.45 -0.75 4.32 3.90 1ba5A2 LYS 20 HB2 -0.16 0.04 0.13 -0.04 1.87 1.84 1ba5A2 LYS 20 HB3 -0.44 -0.01 0.22 -0.04 1.79 1.52 1ba5A2 LYS 20 HG2 -0.39 0.01 -0.20 -0.04 1.46 0.84 1ba5A2 LYS 20 HG3 -0.18 -0.03 0.02 -0.04 1.46 1.22 1ba5A2 LYS 20 HD2 -0.22 -0.04 -0.03 -0.04 1.69 1.37 1ba5A2 LYS 20 HD3 -0.16 -0.01 -0.02 -0.04 1.68 1.44 1ba5A2 LYS 20 HE2 -0.95 0.02 0.00 -0.04 2.99 2.03 1ba5A2 LYS 20 HE3 -1.05 -0.00 -0.07 -0.04 2.99 1.83 1ba5A2 TYR 21 H -0.22 0.60 0.12 -0.55 8.29 8.24 1ba5A2 TYR 21 HA -0.06 0.01 0.42 -0.75 4.56 4.17 1ba5A2 TYR 21 HB2 -0.16 0.05 0.05 -0.04 3.06 2.97 1ba5A2 TYR 21 HB3 -0.11 -0.10 -0.01 -0.04 2.98 2.72 1ba5A2 TYR 21 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 1ba5A2 TYR 21 HE2 0.20 -0.02 -0.02 -0.04 6.85 6.97 1ba5A2 GLY 22 H -0.10 0.31 -0.21 -0.55 8.43 7.88 1ba5A2 GLY 22 HA2 -0.09 0.06 0.31 -0.51 4.01 3.78 1ba5A2 GLY 22 HA3 -0.08 0.14 0.75 -0.51 4.01 4.31 1ba5A2 GLU 23 H -0.07 0.14 0.12 -0.55 8.60 8.25 1ba5A2 GLU 23 HA -0.42 -0.00 0.48 -0.75 4.29 3.59 1ba5A2 GLU 23 HB2 0.25 0.04 0.11 -0.04 2.09 2.45 1ba5A2 GLU 23 HB3 0.11 0.01 0.14 -0.04 1.99 2.20 1ba5A2 GLU 23 HG2 0.26 -0.01 -0.17 -0.04 2.34 2.38 1ba5A2 GLU 23 HG3 0.44 -0.04 0.02 -0.04 2.34 2.72 1ba5A2 GLY 24 H -1.28 0.17 0.14 -0.55 8.43 6.92 1ba5A2 GLY 24 HA2 -0.29 -0.03 0.32 -0.51 4.01 3.50 1ba5A2 GLY 24 HA3 -0.30 0.21 0.69 -0.51 4.01 4.10 1ba5A2 ASN 25 H -0.73 0.55 -0.01 -0.55 8.53 7.80 1ba5A2 ASN 25 HA -0.51 -0.01 0.60 -0.75 4.76 4.09 1ba5A2 ASN 25 HB2 -0.34 0.16 0.05 -0.04 2.88 2.70 1ba5A2 ASN 25 HB3 -0.34 -0.18 -0.05 -0.04 2.79 2.18 1ba5A2 ASN 25 HD21 -0.24 0.53 -0.25 -0.04 7.03 7.02 1ba5A2 ASN 25 HD22 -0.12 0.08 -0.20 -0.04 7.74 7.45 1ba5A2 TRP 26 H -0.21 -0.01 0.19 -0.55 7.97 7.39 1ba5A2 TRP 26 HA -0.11 0.25 0.78 -0.75 4.62 4.80 1ba5A2 TRP 26 HB2 -0.06 -0.11 0.16 -0.04 3.23 3.18 1ba5A2 TRP 26 HB3 -0.07 0.01 0.06 -0.04 3.23 3.18 1ba5A2 TRP 26 HD1 -0.03 -0.06 0.02 -0.04 7.22 7.11 1ba5A2 TRP 26 HE1 -0.00 0.02 -0.01 -0.04 10.20 10.16 1ba5A2 TRP 26 HE3 -0.10 -0.04 -0.03 -0.04 7.59 7.38 1ba5A2 TRP 26 HZ2 0.05 0.06 -0.04 -0.04 7.44 7.47 1ba5A2 TRP 26 HZ3 -0.17 0.05 -0.10 -0.04 7.13 6.87 1ba5A2 TRP 26 HH2 0.17 0.06 -0.02 -0.04 7.19 7.37 1ba5A2 SER 27 H 0.13 0.16 0.21 -0.55 8.46 8.42 1ba5A2 SER 27 HA 0.02 0.14 0.46 -0.75 4.49 4.35 1ba5A2 SER 27 HB2 0.04 0.01 0.16 -0.04 3.95 4.12 1ba5A2 SER 27 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 1ba5A2 LYS 28 H -0.11 0.02 -0.04 -0.55 8.42 7.74 1ba5A2 LYS 28 HA -0.18 0.12 0.31 -0.75 4.32 3.81 1ba5A2 LYS 28 HB2 -0.17 0.03 0.08 -0.04 1.87 1.77 1ba5A2 LYS 28 HB3 -0.30 -0.10 0.01 -0.04 1.79 1.36 1ba5A2 LYS 28 HG2 -0.34 0.06 -0.06 -0.04 1.46 1.08 1ba5A2 LYS 28 HG3 -0.78 0.04 -0.32 -0.04 1.46 0.36 1ba5A2 LYS 28 HD2 -0.11 0.00 0.05 -0.04 1.69 1.59 1ba5A2 LYS 28 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 1ba5A2 LYS 28 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1ba5A2 LYS 28 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 1ba5A2 ILE 29 H -0.16 -0.04 -0.64 -0.55 8.25 6.86 1ba5A2 ILE 29 HA 0.02 0.08 0.36 -0.75 4.18 3.89 1ba5A2 ILE 29 HB 0.05 0.13 -0.01 -0.04 1.89 2.03 1ba5A2 ILE 29 HG12 -0.17 0.01 -0.19 -0.04 1.49 1.10 1ba5A2 ILE 29 HG13 -0.18 -0.22 -0.51 -0.04 1.21 0.27 1ba5A2 ILE 29 HG23 0.23 -0.01 -0.09 -0.04 0.93 1.02 1ba5A2 ILE 29 HD13 -0.10 0.01 -0.17 -0.04 0.88 0.58 1ba5A2 LEU 30 H 0.03 0.45 -0.06 -0.55 8.37 8.25 1ba5A2 LEU 30 HA 0.34 0.07 0.30 -0.75 4.35 4.31 1ba5A2 LEU 30 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1ba5A2 LEU 30 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 1ba5A2 LEU 30 HG 0.16 0.06 0.06 -0.04 1.64 1.88 1ba5A2 LEU 30 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.76 1ba5A2 LEU 30 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1ba5A2 LEU 31 H -0.09 0.45 -0.37 -0.55 8.37 7.82 1ba5A2 LEU 31 HA -0.10 0.00 0.35 -0.75 4.35 3.85 1ba5A2 LEU 31 HB2 -0.29 0.06 0.07 -0.04 1.64 1.44 1ba5A2 LEU 31 HB3 -0.57 -0.01 -0.01 -0.04 1.64 1.00 1ba5A2 LEU 31 HG -0.14 -0.07 -0.02 -0.04 1.64 1.37 1ba5A2 LEU 31 HD13 -0.10 0.00 0.05 -0.04 0.93 0.84 1ba5A2 LEU 31 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 1ba5A2 HIS 32 H 0.06 0.33 -0.61 -0.55 8.41 7.65 1ba5A2 HIS 32 HA 0.01 0.12 0.89 -0.75 4.63 4.89 1ba5A2 HIS 32 HB2 0.20 0.01 0.16 -0.04 3.26 3.59 1ba5A2 HIS 32 HB3 0.00 -0.07 0.01 -0.04 3.20 3.09 1ba5A2 HIS 32 HD2 -0.10 0.02 -0.04 -0.04 6.97 6.81 1ba5A2 HIS 32 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 1ba5A2 TYR 33 H 0.45 0.53 0.23 -0.55 8.29 8.95 1ba5A2 TYR 33 HA 0.01 -0.00 0.49 -0.75 4.56 4.31 1ba5A2 TYR 33 HB2 0.32 0.06 -0.01 -0.04 3.06 3.39 1ba5A2 TYR 33 HB3 -0.16 -0.01 -0.06 -0.04 2.98 2.70 1ba5A2 TYR 33 HD2 0.12 -0.01 0.09 -0.04 7.15 7.31 1ba5A2 TYR 33 HE2 0.04 -0.01 0.01 -0.04 6.85 6.85 1ba5A2 LYS 34 H -0.09 0.04 0.16 -0.55 8.42 7.98 1ba5A2 LYS 34 HA -0.04 0.17 0.56 -0.75 4.32 4.25 1ba5A2 LYS 34 HB2 -0.10 0.06 0.11 -0.04 1.87 1.89 1ba5A2 LYS 34 HB3 -0.20 -0.09 0.13 -0.04 1.79 1.59 1ba5A2 LYS 34 HG2 -0.08 0.08 0.03 -0.04 1.46 1.45 1ba5A2 LYS 34 HG3 -0.10 -0.01 -0.01 -0.04 1.46 1.30 1ba5A2 LYS 34 HD2 -0.24 -0.08 -0.23 -0.04 1.69 1.09 1ba5A2 LYS 34 HD3 -0.15 -0.00 -0.48 -0.04 1.68 1.01 1ba5A2 LYS 34 HE2 -0.12 -0.10 -0.11 -0.04 2.99 2.62 1ba5A2 LYS 34 HE3 -0.08 0.06 -0.08 -0.04 2.99 2.85 1ba5A2 PHE 35 H 0.04 0.37 0.26 -0.55 8.34 8.46 1ba5A2 PHE 35 HA -0.12 -0.02 0.62 -0.75 4.62 4.35 1ba5A2 PHE 35 HB2 -0.02 0.15 -0.05 -0.04 3.15 3.19 1ba5A2 PHE 35 HB3 -0.10 -0.11 -0.02 -0.04 3.06 2.79 1ba5A2 PHE 35 HD2 -0.10 -0.00 -0.14 -0.04 7.28 6.99 1ba5A2 PHE 35 HE2 0.12 -0.00 -0.13 -0.04 7.38 7.33 1ba5A2 PHE 35 HZ 0.08 -0.03 -0.23 -0.04 7.32 7.09 1ba5A2 ASN 36 H 0.00 0.05 0.07 -0.55 8.53 8.10 1ba5A2 ASN 36 HA -0.02 0.24 0.71 -0.75 4.76 4.93 1ba5A2 ASN 36 HB2 -0.09 0.02 0.09 -0.04 2.88 2.86 1ba5A2 ASN 36 HB3 -0.13 -0.03 0.19 -0.04 2.79 2.77 1ba5A2 ASN 36 HD21 -0.08 0.01 0.05 -0.04 7.03 6.97 1ba5A2 ASN 36 HD22 -0.04 0.07 0.03 -0.04 7.74 7.76 1ba5A2 ASN 37 H -0.08 0.15 0.07 -0.55 8.53 8.13 1ba5A2 ASN 37 HA -0.03 0.21 0.57 -0.75 4.76 4.76 1ba5A2 ASN 37 HB2 -0.03 0.01 0.19 -0.04 2.88 3.01 1ba5A2 ASN 37 HB3 -0.03 0.04 0.09 -0.04 2.79 2.85 1ba5A2 ASN 37 HD21 -0.02 0.01 0.09 -0.04 7.03 7.07 1ba5A2 ASN 37 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 1ba5A2 ARG 38 H -0.07 0.36 -0.77 -0.55 8.46 7.42 1ba5A2 ARG 38 HA -0.06 0.09 0.67 -0.75 4.34 4.29 1ba5A2 ARG 38 HB2 -0.25 0.02 0.04 -0.04 1.90 1.67 1ba5A2 ARG 38 HB3 -0.23 0.04 0.00 -0.04 1.80 1.58 1ba5A2 ARG 38 HG2 -0.93 0.03 -0.04 -0.04 1.67 0.69 1ba5A2 ARG 38 HG3 -0.31 0.06 -0.07 -0.04 1.67 1.31 1ba5A2 ARG 38 HD2 -0.25 0.03 -0.43 -0.04 3.22 2.52 1ba5A2 ARG 38 HD3 -0.21 -0.16 -0.14 -0.04 3.22 2.67 1ba5A2 THR 39 H -0.03 0.27 0.06 -0.55 8.28 8.03 1ba5A2 THR 39 HA -0.04 0.20 0.41 -0.75 4.39 4.20 1ba5A2 THR 39 HB -0.03 0.14 0.07 -0.04 4.32 4.47 1ba5A2 THR 39 HG23 -0.03 -0.04 0.03 -0.04 1.22 1.14 1ba5A2 SER 40 H -0.04 0.21 0.13 -0.55 8.46 8.22 1ba5A2 SER 40 HA -0.07 0.08 0.32 -0.75 4.49 4.06 1ba5A2 SER 40 HB2 -0.07 0.02 0.09 -0.04 3.95 3.95 1ba5A2 SER 40 HB3 -0.07 0.07 0.06 -0.04 3.93 3.94 1ba5A2 VAL 41 H -0.11 0.05 -0.28 -0.55 8.24 7.35 1ba5A2 VAL 41 HA -0.22 0.13 0.39 -0.75 4.13 3.67 1ba5A2 VAL 41 HB -0.06 -0.06 0.06 -0.04 2.12 2.02 1ba5A2 VAL 41 HG13 -0.07 0.03 -0.09 -0.04 0.97 0.80 1ba5A2 VAL 41 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 1ba5A2 MET 42 H -0.05 0.05 -0.19 -0.55 8.47 7.73 1ba5A2 MET 42 HA 0.05 0.07 0.36 -0.75 4.52 4.24 1ba5A2 MET 42 HB2 0.06 0.01 0.08 -0.04 2.15 2.26 1ba5A2 MET 42 HB3 0.33 0.03 -0.00 -0.04 2.03 2.35 1ba5A2 MET 42 HG2 0.02 -0.10 0.08 -0.04 2.63 2.60 1ba5A2 MET 42 HG3 0.05 0.11 0.14 -0.04 2.56 2.82 1ba5A2 MET 42 HE3 0.04 0.01 0.02 -0.04 2.10 2.13 1ba5A2 LEU 43 H -0.08 0.58 -0.30 -0.55 8.37 8.03 1ba5A2 LEU 43 HA 0.15 0.02 0.32 -0.75 4.35 4.08 1ba5A2 LEU 43 HB2 -0.15 0.02 0.08 -0.04 1.64 1.54 1ba5A2 LEU 43 HB3 0.17 0.03 -0.02 -0.04 1.64 1.77 1ba5A2 LEU 43 HG -0.11 0.04 -0.18 -0.04 1.64 1.34 1ba5A2 LEU 43 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.65 1ba5A2 LEU 43 HD23 -0.51 -0.01 -0.04 -0.04 0.89 0.29 1ba5A2 LYS 44 H -0.72 0.51 -0.10 -0.55 8.42 7.55 1ba5A2 LYS 44 HA -0.81 0.04 0.40 -0.75 4.32 3.20 1ba5A2 LYS 44 HB2 -0.78 -0.01 0.05 -0.04 1.87 1.08 1ba5A2 LYS 44 HB3 -2.45 0.01 0.09 -0.04 1.79 -0.60 1ba5A2 LYS 44 HG2 -0.55 0.12 0.21 -0.04 1.46 1.20 1ba5A2 LYS 44 HG3 -0.34 0.04 -0.16 -0.04 1.46 0.95 1ba5A2 LYS 44 HD2 -0.23 -0.05 -0.03 -0.04 1.69 1.34 1ba5A2 LYS 44 HD3 -0.21 0.00 -0.05 -0.04 1.68 1.38 1ba5A2 LYS 44 HE2 -0.14 -0.01 -0.04 -0.04 2.99 2.76 1ba5A2 LYS 44 HE3 -0.64 0.01 -0.02 -0.04 2.99 2.30 1ba5A2 ASP 45 H -0.24 0.53 -0.24 -0.55 8.40 7.91 1ba5A2 ASP 45 HA -0.12 0.02 0.40 -0.75 4.63 4.17 1ba5A2 ASP 45 HB2 -0.10 0.01 0.08 -0.04 2.71 2.66 1ba5A2 ASP 45 HB3 -0.08 0.03 0.19 -0.04 2.70 2.80 1ba5A2 ARG 46 H -0.16 0.63 -0.03 -0.55 8.46 8.35 1ba5A2 ARG 46 HA -0.34 0.00 0.34 -0.75 4.34 3.58 1ba5A2 ARG 46 HB2 -0.68 0.13 0.14 -0.04 1.90 1.45 1ba5A2 ARG 46 HB3 -0.58 0.05 0.04 -0.04 1.80 1.28 1ba5A2 ARG 46 HG2 -1.21 -0.02 0.01 -0.04 1.67 0.41 1ba5A2 ARG 46 HG3 -2.96 -0.06 -0.04 -0.04 1.67 -1.43 1ba5A2 ARG 46 HD2 -0.39 0.05 -0.26 -0.04 3.22 2.59 1ba5A2 ARG 46 HD3 -0.41 -0.01 0.04 -0.04 3.22 2.79 1ba5A2 TRP 47 H 0.09 0.47 -0.24 -0.55 7.97 7.73 1ba5A2 TRP 47 HA -0.06 0.00 0.34 -0.75 4.62 4.14 1ba5A2 TRP 47 HB2 0.12 0.02 0.08 -0.04 3.23 3.40 1ba5A2 TRP 47 HB3 0.07 0.06 0.12 -0.04 3.23 3.44 1ba5A2 TRP 47 HD1 0.32 -0.01 -0.09 -0.04 7.22 7.40 1ba5A2 TRP 47 HE1 0.09 -0.02 -0.04 -0.04 10.20 10.19 1ba5A2 TRP 47 HE3 0.02 -0.04 -0.07 -0.04 7.59 7.47 1ba5A2 TRP 47 HZ2 0.03 0.01 -0.06 -0.04 7.44 7.38 1ba5A2 TRP 47 HZ3 0.02 -0.05 -0.01 -0.04 7.13 7.05 1ba5A2 TRP 47 HH2 0.02 0.02 -0.02 -0.04 7.19 7.16 1ba5A2 ARG 48 H 0.02 0.58 -0.19 -0.55 8.46 8.32 1ba5A2 ARG 48 HA -0.18 0.03 0.34 -0.75 4.34 3.77 1ba5A2 ARG 48 HB2 -0.02 0.16 0.16 -0.04 1.90 2.16 1ba5A2 ARG 48 HB3 -0.08 -0.01 0.12 -0.04 1.80 1.79 1ba5A2 ARG 48 HG2 -0.06 -0.04 -0.09 -0.04 1.67 1.45 1ba5A2 ARG 48 HG3 -0.05 0.02 0.03 -0.04 1.67 1.62 1ba5A2 ARG 48 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1ba5A2 ARG 48 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.15 1ba5A2 THR 49 H -0.13 0.56 -0.04 -0.55 8.28 8.12 1ba5A2 THR 49 HA -0.12 -0.06 0.36 -0.75 4.39 3.81 1ba5A2 THR 49 HB -0.10 -0.08 0.08 -0.04 4.32 4.18 1ba5A2 THR 49 HG23 -0.16 0.03 0.02 -0.04 1.22 1.07 1ba5A2 MET 50 H -0.21 0.48 -0.29 -0.55 8.47 7.90 1ba5A2 MET 50 HA -0.16 -0.03 0.42 -0.75 4.52 4.00 1ba5A2 MET 50 HB2 -0.22 0.16 0.18 -0.04 2.15 2.23 1ba5A2 MET 50 HB3 -0.25 -0.06 -0.01 -0.04 2.03 1.67 1ba5A2 MET 50 HG2 -0.15 -0.00 0.04 -0.04 2.63 2.47 1ba5A2 MET 50 HG3 -0.07 -0.08 -0.02 -0.04 2.56 2.35 1ba5A2 MET 50 HE3 -0.03 -0.02 -0.01 -0.04 2.10 1.99 1ba5A2 LYS 51 H -0.41 0.42 -0.48 -0.55 8.42 7.40 1ba5A2 LYS 51 HA -0.35 0.02 0.53 -0.75 4.32 3.76 1ba5A2 LYS 51 HB2 -0.41 0.14 0.19 -0.04 1.87 1.76 1ba5A2 LYS 51 HB3 -0.31 -0.08 0.16 -0.04 1.79 1.52 1ba5A2 LYS 51 HG2 -1.17 -0.06 -0.08 -0.04 1.46 0.12 1ba5A2 LYS 51 HG3 -1.57 0.04 -0.02 -0.04 1.46 -0.14 1ba5A2 LYS 51 HD2 -0.33 -0.00 0.01 -0.04 1.69 1.32 1ba5A2 LYS 51 HD3 -0.66 -0.04 -0.03 -0.04 1.68 0.91 1ba5A2 LYS 51 HE2 -0.17 -0.03 -0.03 -0.04 2.99 2.71 1ba5A2 LYS 51 HE3 -0.15 0.02 0.01 -0.04 2.99 2.83 1ba5A2 LYS 52 H -0.16 0.46 -0.56 -0.55 8.42 7.60 1ba5A2 LYS 52 HA -0.09 -0.01 0.29 -0.75 4.32 3.76 1ba5A2 LYS 52 HB2 -0.09 -0.04 -0.07 -0.04 1.87 1.63 1ba5A2 LYS 52 HB3 -0.08 0.10 0.07 -0.04 1.79 1.83 1ba5A2 LYS 52 HG2 -0.06 -0.01 0.06 -0.04 1.46 1.42 1ba5A2 LYS 52 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.39 1ba5A2 LYS 52 HD2 -0.05 0.00 0.05 -0.04 1.69 1.66 1ba5A2 LYS 52 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 1ba5A2 LYS 52 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.91 1ba5A2 LYS 52 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 1ba5A2 LEU 53 H -0.11 0.61 -0.10 -0.55 8.37 8.22 1ba5A2 LEU 53 HA -0.06 0.13 0.47 -0.75 4.35 4.13 1ba5A2 LEU 53 HB2 -0.11 0.28 -0.40 -0.04 1.64 1.37 1ba5A2 LEU 53 HB3 -0.09 -0.14 -0.25 -0.04 1.64 1.12 1ba5A2 LEU 53 HG -0.05 -0.06 -0.07 -0.04 1.64 1.41 1ba5A2 LEU 53 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 1ba5A2 LEU 53 HD23 -0.05 0.03 0.04 -0.04 0.89 0.87