============================================================================= 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 -4.568 4.395 -1.838 -99.200 -91.000 TRP6 6 1.020 -2.942 2.653 -1.626 -99.200 -91.000 TRP 8 1.040 -12.942 -1.928 3.559 -99.200 -91.000 TRP6 8 1.020 -12.782 -4.288 3.943 -99.200 -91.000 TYR 21 0.840 6.090 -10.417 0.426 -99.200 -91.000 TRP 26 1.040 8.612 0.074 -2.128 -99.200 -91.000 TRP6 26 1.020 7.404 0.053 -0.063 -99.200 -91.000 HIS 32 0.900 5.513 -12.079 -4.345 -99.200 -91.000 TYR 33 0.840 0.160 -9.174 0.662 -99.200 -91.000 PHE 35 1.000 -1.991 -3.268 -3.160 -99.200 -91.000 TRP 47 1.040 5.920 1.055 5.370 -99.200 -91.000 TRP6 47 1.020 4.368 -0.224 6.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ba5A10 ARG 1 HA 0.02 0.01 0.19 -0.75 4.34 3.81 1ba5A10 ARG 1 HB2 0.02 -0.12 0.05 -0.04 1.90 1.81 1ba5A10 ARG 1 HB3 0.02 0.02 -0.06 -0.04 1.80 1.73 1ba5A10 ARG 1 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1ba5A10 ARG 1 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 1ba5A10 ARG 1 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1ba5A10 ARG 1 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 1ba5A10 LYS 2 H 0.03 0.06 -0.05 -0.55 8.42 7.90 1ba5A10 LYS 2 HA 0.04 0.20 0.77 -0.75 4.32 4.58 1ba5A10 LYS 2 HB2 0.03 0.09 -0.15 -0.04 1.87 1.80 1ba5A10 LYS 2 HB3 0.02 -0.12 0.10 -0.04 1.79 1.75 1ba5A10 LYS 2 HG2 0.03 -0.04 -0.20 -0.04 1.46 1.22 1ba5A10 LYS 2 HG3 0.05 0.04 0.03 -0.04 1.46 1.54 1ba5A10 LYS 2 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1ba5A10 LYS 2 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1ba5A10 LYS 2 HE2 0.03 0.05 -0.03 -0.04 2.99 3.00 1ba5A10 LYS 2 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1ba5A10 ARG 3 H 0.01 0.14 0.07 -0.55 8.46 8.13 1ba5A10 ARG 3 HA 0.02 0.14 0.49 -0.75 4.34 4.24 1ba5A10 ARG 3 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.92 1ba5A10 ARG 3 HB3 -0.03 0.03 0.21 -0.04 1.80 1.98 1ba5A10 ARG 3 HG2 -0.10 0.05 0.01 -0.04 1.67 1.59 1ba5A10 ARG 3 HG3 -0.11 -0.04 -0.02 -0.04 1.67 1.45 1ba5A10 ARG 3 HD2 -0.09 0.04 0.06 -0.04 3.22 3.18 1ba5A10 ARG 3 HD3 -0.22 -0.04 0.01 -0.04 3.22 2.93 1ba5A10 GLN 4 H 0.07 0.56 -0.31 -0.55 8.47 8.25 1ba5A10 GLN 4 HA 0.07 0.17 0.75 -0.75 4.36 4.59 1ba5A10 GLN 4 HB2 0.06 0.01 0.04 -0.04 2.15 2.22 1ba5A10 GLN 4 HB3 0.05 0.08 -0.03 -0.04 2.02 2.08 1ba5A10 GLN 4 HG2 0.05 -0.09 -0.31 -0.04 2.40 2.01 1ba5A10 GLN 4 HG3 0.08 -0.04 0.07 -0.04 2.39 2.45 1ba5A10 GLN 4 HE21 0.06 -0.08 0.02 -0.04 6.97 6.92 1ba5A10 GLN 4 HE22 0.04 0.01 -0.02 -0.04 7.69 7.68 1ba5A10 ALA 5 H 0.11 0.19 0.06 -0.55 8.40 8.21 1ba5A10 ALA 5 HA 0.15 0.13 0.59 -0.75 4.34 4.46 1ba5A10 ALA 5 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 1ba5A10 TRP 6 H 0.39 0.35 -0.85 -0.55 7.97 7.31 1ba5A10 TRP 6 HA 0.02 0.00 0.16 -0.75 4.62 4.05 1ba5A10 TRP 6 HB2 0.03 0.21 -0.28 -0.04 3.23 3.15 1ba5A10 TRP 6 HB3 0.03 -0.19 0.15 -0.04 3.23 3.18 1ba5A10 TRP 6 HD1 -0.01 0.12 -0.05 -0.04 7.22 7.24 1ba5A10 TRP 6 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.09 1ba5A10 TRP 6 HE3 0.05 -0.05 -0.18 -0.04 7.59 7.37 1ba5A10 TRP 6 HZ2 -0.14 -0.08 -0.14 -0.04 7.44 7.03 1ba5A10 TRP 6 HZ3 -0.08 0.08 -0.11 -0.04 7.13 6.98 1ba5A10 TRP 6 HH2 -0.33 -0.04 -0.15 -0.04 7.19 6.63 1ba5A10 LEU 7 H 0.28 0.14 0.18 -0.55 8.37 8.43 1ba5A10 LEU 7 HA 0.20 0.27 0.64 -0.75 4.35 4.71 1ba5A10 LEU 7 HB2 0.04 -0.04 0.10 -0.04 1.64 1.70 1ba5A10 LEU 7 HB3 0.08 0.21 -0.13 -0.04 1.64 1.75 1ba5A10 LEU 7 HG -0.15 -0.31 -0.03 -0.04 1.64 1.11 1ba5A10 LEU 7 HD13 -0.15 0.04 -0.05 -0.04 0.93 0.73 1ba5A10 LEU 7 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.68 1ba5A10 TRP 8 H 0.44 0.25 0.14 -0.55 7.97 8.25 1ba5A10 TRP 8 HA 0.11 0.12 0.34 -0.75 4.62 4.44 1ba5A10 TRP 8 HB2 0.07 0.08 0.05 -0.04 3.23 3.39 1ba5A10 TRP 8 HB3 0.07 0.08 0.15 -0.04 3.23 3.48 1ba5A10 TRP 8 HD1 0.05 0.04 0.11 -0.04 7.22 7.38 1ba5A10 TRP 8 HE1 0.03 0.06 0.02 -0.04 10.20 10.27 1ba5A10 TRP 8 HE3 0.06 0.01 -0.19 -0.04 7.59 7.43 1ba5A10 TRP 8 HZ2 0.02 0.03 0.00 -0.04 7.44 7.45 1ba5A10 TRP 8 HZ3 0.03 0.05 -0.04 -0.04 7.13 7.13 1ba5A10 TRP 8 HH2 0.02 0.04 -0.01 -0.04 7.19 7.20 1ba5A10 GLU 9 H -1.56 0.10 -0.14 -0.55 8.60 6.45 1ba5A10 GLU 9 HA -0.59 0.13 0.38 -0.75 4.29 3.45 1ba5A10 GLU 9 HB2 -0.69 0.09 0.01 -0.04 2.09 1.45 1ba5A10 GLU 9 HB3 -2.25 0.04 0.08 -0.04 1.99 -0.19 1ba5A10 GLU 9 HG2 -0.77 -0.16 0.00 -0.04 2.34 1.37 1ba5A10 GLU 9 HG3 -0.41 0.06 -0.08 -0.04 2.34 1.86 1ba5A10 GLU 10 H -0.18 0.07 -0.19 -0.55 8.60 7.74 1ba5A10 GLU 10 HA 0.11 0.14 0.44 -0.75 4.29 4.22 1ba5A10 GLU 10 HB2 0.10 -0.06 0.16 -0.04 2.09 2.25 1ba5A10 GLU 10 HB3 0.13 0.04 0.02 -0.04 1.99 2.13 1ba5A10 GLU 10 HG2 -0.05 0.09 0.00 -0.04 2.34 2.34 1ba5A10 GLU 10 HG3 -0.14 -0.05 0.02 -0.04 2.34 2.13 1ba5A10 ASP 11 H 0.24 0.53 -0.08 -0.55 8.40 8.54 1ba5A10 ASP 11 HA 0.38 0.03 0.42 -0.75 4.63 4.70 1ba5A10 ASP 11 HB2 0.26 -0.01 0.03 -0.04 2.71 2.95 1ba5A10 ASP 11 HB3 0.23 0.07 0.11 -0.04 2.70 3.07 1ba5A10 LYS 12 H 0.19 0.63 -0.06 -0.55 8.42 8.62 1ba5A10 LYS 12 HA 0.20 0.03 0.38 -0.75 4.32 4.18 1ba5A10 LYS 12 HB2 0.25 -0.00 0.11 -0.04 1.87 2.19 1ba5A10 LYS 12 HB3 0.13 0.06 0.16 -0.04 1.79 2.10 1ba5A10 LYS 12 HG2 0.17 -0.02 0.04 -0.04 1.46 1.60 1ba5A10 LYS 12 HG3 0.20 -0.02 -0.00 -0.04 1.46 1.60 1ba5A10 LYS 12 HD2 0.14 -0.04 -0.05 -0.04 1.69 1.70 1ba5A10 LYS 12 HD3 0.11 0.05 -0.36 -0.04 1.68 1.44 1ba5A10 LYS 12 HE2 0.12 0.00 -0.05 -0.04 2.99 3.02 1ba5A10 LYS 12 HE3 0.14 -0.01 -0.03 -0.04 2.99 3.05 1ba5A10 ASN 13 H 0.14 0.46 -0.28 -0.55 8.53 8.31 1ba5A10 ASN 13 HA 0.19 0.02 0.44 -0.75 4.76 4.65 1ba5A10 ASN 13 HB2 -0.06 0.08 0.15 -0.04 2.88 3.02 1ba5A10 ASN 13 HB3 0.12 0.05 0.18 -0.04 2.79 3.10 1ba5A10 ASN 13 HD21 -1.28 -0.01 -0.06 -0.04 7.03 5.63 1ba5A10 ASN 13 HD22 -0.59 -0.00 -0.11 -0.04 7.74 6.99 1ba5A10 LEU 14 H 0.44 0.63 -0.07 -0.55 8.37 8.81 1ba5A10 LEU 14 HA 0.44 -0.00 0.38 -0.75 4.35 4.41 1ba5A10 LEU 14 HB2 0.59 0.01 0.13 -0.04 1.64 2.33 1ba5A10 LEU 14 HB3 0.36 0.09 0.21 -0.04 1.64 2.25 1ba5A10 LEU 14 HG 0.23 -0.06 -0.01 -0.04 1.64 1.76 1ba5A10 LEU 14 HD13 0.15 -0.03 -0.03 -0.04 0.93 0.98 1ba5A10 LEU 14 HD23 0.29 0.01 -0.23 -0.04 0.89 0.92 1ba5A10 ARG 15 H 0.27 0.65 0.01 -0.55 8.46 8.85 1ba5A10 ARG 15 HA 0.24 0.02 0.34 -0.75 4.34 4.19 1ba5A10 ARG 15 HB2 0.41 0.04 0.05 -0.04 1.90 2.36 1ba5A10 ARG 15 HB3 0.36 0.02 0.10 -0.04 1.80 2.24 1ba5A10 ARG 15 HG2 0.22 0.08 0.16 -0.04 1.67 2.09 1ba5A10 ARG 15 HG3 0.20 -0.01 -0.11 -0.04 1.67 1.71 1ba5A10 ARG 15 HD2 0.19 0.02 -0.06 -0.04 3.22 3.33 1ba5A10 ARG 15 HD3 0.20 -0.03 -0.22 -0.04 3.22 3.14 1ba5A10 SER 16 H 0.19 0.46 -0.34 -0.55 8.46 8.22 1ba5A10 SER 16 HA 0.12 0.00 0.42 -0.75 4.49 4.28 1ba5A10 SER 16 HB2 0.18 -0.01 0.14 -0.04 3.95 4.22 1ba5A10 SER 16 HB3 0.31 0.12 0.22 -0.04 3.93 4.54 1ba5A10 GLY 17 H -0.03 0.60 -0.08 -0.55 8.43 8.37 1ba5A10 GLY 17 HA2 -0.63 -0.01 0.45 -0.51 4.01 3.31 1ba5A10 GLY 17 HA3 -1.01 0.06 0.36 -0.51 4.01 2.91 1ba5A10 VAL 18 H -0.28 0.74 0.07 -0.55 8.24 8.23 1ba5A10 VAL 18 HA -0.44 -0.01 0.25 -0.75 4.13 3.18 1ba5A10 VAL 18 HB -1.14 0.12 0.03 -0.04 2.12 1.08 1ba5A10 VAL 18 HG13 -1.59 -0.01 -0.19 -0.04 0.97 -0.86 1ba5A10 VAL 18 HG23 -0.24 0.02 -0.01 -0.04 0.95 0.68 1ba5A10 ARG 19 H -0.19 0.52 -0.38 -0.55 8.46 7.85 1ba5A10 ARG 19 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 1ba5A10 ARG 19 HB2 0.14 0.10 0.15 -0.04 1.90 2.26 1ba5A10 ARG 19 HB3 0.04 0.11 0.11 -0.04 1.80 2.02 1ba5A10 ARG 19 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.61 1ba5A10 ARG 19 HG3 0.14 -0.04 0.11 -0.04 1.67 1.84 1ba5A10 ARG 19 HD2 0.15 0.02 0.01 -0.04 3.22 3.36 1ba5A10 ARG 19 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.25 1ba5A10 LYS 20 H -0.08 0.37 -0.35 -0.55 8.42 7.81 1ba5A10 LYS 20 HA -0.07 0.09 0.72 -0.75 4.32 4.31 1ba5A10 LYS 20 HB2 -0.03 0.08 0.24 -0.04 1.87 2.12 1ba5A10 LYS 20 HB3 -0.16 -0.07 0.02 -0.04 1.79 1.54 1ba5A10 LYS 20 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 1ba5A10 LYS 20 HG3 0.01 0.12 0.01 -0.04 1.46 1.56 1ba5A10 LYS 20 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1ba5A10 LYS 20 HD3 0.03 -0.05 0.00 -0.04 1.68 1.61 1ba5A10 LYS 20 HE2 0.13 0.02 0.01 -0.04 2.99 3.11 1ba5A10 LYS 20 HE3 0.16 -0.08 -0.02 -0.04 2.99 3.00 1ba5A10 TYR 21 H 0.05 0.60 0.21 -0.55 8.29 8.61 1ba5A10 TYR 21 HA -0.17 -0.01 0.42 -0.75 4.56 4.05 1ba5A10 TYR 21 HB2 -0.31 0.05 0.03 -0.04 3.06 2.79 1ba5A10 TYR 21 HB3 -0.26 -0.05 0.01 -0.04 2.98 2.64 1ba5A10 TYR 21 HD2 -0.24 0.08 0.07 -0.04 7.15 7.02 1ba5A10 TYR 21 HE2 -0.27 -0.01 -0.01 -0.04 6.85 6.51 1ba5A10 GLY 22 H -0.17 0.32 -0.25 -0.55 8.43 7.79 1ba5A10 GLY 22 HA2 -0.14 0.08 0.32 -0.51 4.01 3.76 1ba5A10 GLY 22 HA3 -0.12 0.11 0.58 -0.51 4.01 4.07 1ba5A10 GLU 23 H -0.11 0.14 0.11 -0.55 8.60 8.18 1ba5A10 GLU 23 HA -0.85 0.01 0.41 -0.75 4.29 3.10 1ba5A10 GLU 23 HB2 0.36 -0.03 -0.04 -0.04 2.09 2.35 1ba5A10 GLU 23 HB3 0.18 0.05 0.05 -0.04 1.99 2.23 1ba5A10 GLU 23 HG2 0.07 -0.02 0.12 -0.04 2.34 2.48 1ba5A10 GLU 23 HG3 0.28 -0.00 -0.00 -0.04 2.34 2.57 1ba5A10 GLY 24 H -1.68 0.12 -0.01 -0.55 8.43 6.32 1ba5A10 GLY 24 HA2 -0.09 -0.03 0.32 -0.51 4.01 3.69 1ba5A10 GLY 24 HA3 -0.25 0.24 0.69 -0.51 4.01 4.18 1ba5A10 ASN 25 H -0.68 0.49 -0.12 -0.55 8.53 7.68 1ba5A10 ASN 25 HA -0.32 -0.02 0.66 -0.75 4.76 4.33 1ba5A10 ASN 25 HB2 -0.33 0.21 0.10 -0.04 2.88 2.81 1ba5A10 ASN 25 HB3 -0.19 -0.15 -0.02 -0.04 2.79 2.38 1ba5A10 ASN 25 HD21 -0.07 -0.15 0.02 -0.04 7.03 6.78 1ba5A10 ASN 25 HD22 -0.05 0.06 -0.03 -0.04 7.74 7.68 1ba5A10 TRP 26 H -0.09 0.07 0.24 -0.55 7.97 7.64 1ba5A10 TRP 26 HA -0.06 0.28 0.87 -0.75 4.62 4.96 1ba5A10 TRP 26 HB2 -0.02 -0.11 0.19 -0.04 3.23 3.25 1ba5A10 TRP 26 HB3 -0.03 0.01 0.12 -0.04 3.23 3.30 1ba5A10 TRP 26 HD1 -0.01 0.00 -0.01 -0.04 7.22 7.16 1ba5A10 TRP 26 HE1 0.01 0.06 -0.04 -0.04 10.20 10.18 1ba5A10 TRP 26 HE3 -0.09 -0.01 -0.04 -0.04 7.59 7.41 1ba5A10 TRP 26 HZ2 0.05 0.09 -0.05 -0.04 7.44 7.48 1ba5A10 TRP 26 HZ3 -0.28 0.07 -0.15 -0.04 7.13 6.73 1ba5A10 TRP 26 HH2 -0.25 0.10 -0.06 -0.04 7.19 6.94 1ba5A10 SER 27 H 0.20 0.12 0.23 -0.55 8.46 8.47 1ba5A10 SER 27 HA 0.09 0.26 0.48 -0.75 4.49 4.57 1ba5A10 SER 27 HB2 0.06 -0.03 0.14 -0.04 3.95 4.07 1ba5A10 SER 27 HB3 0.04 0.10 0.06 -0.04 3.93 4.10 1ba5A10 LYS 28 H 0.01 -0.03 -0.13 -0.55 8.42 7.71 1ba5A10 LYS 28 HA -0.05 0.15 0.44 -0.75 4.32 4.11 1ba5A10 LYS 28 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 1ba5A10 LYS 28 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.71 1ba5A10 LYS 28 HG2 0.20 0.02 -0.08 -0.04 1.46 1.56 1ba5A10 LYS 28 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 1ba5A10 LYS 28 HD2 0.14 0.03 -0.01 -0.04 1.69 1.80 1ba5A10 LYS 28 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.66 1ba5A10 LYS 28 HE2 0.10 0.05 -0.02 -0.04 2.99 3.07 1ba5A10 LYS 28 HE3 0.12 -0.03 -0.08 -0.04 2.99 2.96 1ba5A10 ILE 29 H -0.06 -0.06 -0.54 -0.55 8.25 7.05 1ba5A10 ILE 29 HA -0.21 0.02 0.33 -0.75 4.18 3.57 1ba5A10 ILE 29 HB -0.15 0.00 -0.18 -0.04 1.89 1.53 1ba5A10 ILE 29 HG12 -0.60 -0.04 0.03 -0.04 1.49 0.84 1ba5A10 ILE 29 HG13 -0.68 -0.03 -0.05 -0.04 1.21 0.41 1ba5A10 ILE 29 HG23 0.14 0.03 -0.15 -0.04 0.93 0.92 1ba5A10 ILE 29 HD13 -0.33 0.06 -0.10 -0.04 0.88 0.46 1ba5A10 LEU 30 H 0.06 0.35 -0.42 -0.55 8.37 7.82 1ba5A10 LEU 30 HA 0.28 0.18 0.29 -0.75 4.35 4.34 1ba5A10 LEU 30 HB2 0.11 -0.01 0.07 -0.04 1.64 1.78 1ba5A10 LEU 30 HB3 0.05 0.13 0.07 -0.04 1.64 1.85 1ba5A10 LEU 30 HG 0.18 -0.00 0.03 -0.04 1.64 1.82 1ba5A10 LEU 30 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 1ba5A10 LEU 30 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 1ba5A10 LEU 31 H -0.08 0.21 -0.50 -0.55 8.37 7.46 1ba5A10 LEU 31 HA -0.08 0.03 0.38 -0.75 4.35 3.93 1ba5A10 LEU 31 HB2 -0.48 0.10 0.15 -0.04 1.64 1.37 1ba5A10 LEU 31 HB3 -0.23 -0.05 0.00 -0.04 1.64 1.32 1ba5A10 LEU 31 HG -0.09 0.16 0.13 -0.04 1.64 1.80 1ba5A10 LEU 31 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.77 1ba5A10 LEU 31 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.74 1ba5A10 HIS 32 H -0.28 0.25 -0.09 -0.55 8.41 7.74 1ba5A10 HIS 32 HA 0.03 0.02 0.43 -0.75 4.63 4.36 1ba5A10 HIS 32 HB2 -0.08 -0.03 0.15 -0.04 3.26 3.27 1ba5A10 HIS 32 HB3 0.18 -0.02 0.03 -0.04 3.20 3.35 1ba5A10 HIS 32 HD2 -0.26 -0.05 -0.19 -0.04 6.97 6.42 1ba5A10 HIS 32 HE1 0.08 -0.02 -0.02 -0.04 7.75 7.74 1ba5A10 TYR 33 H 0.24 0.45 0.04 -0.55 8.29 8.47 1ba5A10 TYR 33 HA -0.12 0.00 0.67 -0.75 4.56 4.36 1ba5A10 TYR 33 HB2 -0.02 0.05 0.14 -0.04 3.06 3.20 1ba5A10 TYR 33 HB3 -0.19 -0.01 -0.02 -0.04 2.98 2.73 1ba5A10 TYR 33 HD2 -0.03 -0.05 -0.10 -0.04 7.15 6.92 1ba5A10 TYR 33 HE2 0.11 0.01 0.03 -0.04 6.85 6.96 1ba5A10 LYS 34 H -0.21 0.11 0.12 -0.55 8.42 7.89 1ba5A10 LYS 34 HA -0.07 0.24 0.36 -0.75 4.32 4.10 1ba5A10 LYS 34 HB2 -0.12 -0.02 0.09 -0.04 1.87 1.79 1ba5A10 LYS 34 HB3 -0.12 0.08 0.13 -0.04 1.79 1.83 1ba5A10 LYS 34 HG2 -0.27 -0.03 0.10 -0.04 1.46 1.22 1ba5A10 LYS 34 HG3 -0.27 -0.06 -0.20 -0.04 1.46 0.89 1ba5A10 LYS 34 HD2 -0.12 -0.02 -0.03 -0.04 1.69 1.48 1ba5A10 LYS 34 HD3 -0.13 0.04 0.03 -0.04 1.68 1.59 1ba5A10 LYS 34 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.80 1ba5A10 LYS 34 HE3 -0.19 0.01 0.00 -0.04 2.99 2.78 1ba5A10 PHE 35 H 0.01 0.32 0.27 -0.55 8.34 8.39 1ba5A10 PHE 35 HA -0.11 0.03 0.53 -0.75 4.62 4.31 1ba5A10 PHE 35 HB2 -0.04 0.10 -0.05 -0.04 3.15 3.11 1ba5A10 PHE 35 HB3 -0.14 -0.21 0.05 -0.04 3.06 2.73 1ba5A10 PHE 35 HD2 -0.09 -0.02 -0.05 -0.04 7.28 7.07 1ba5A10 PHE 35 HE2 0.08 -0.05 -0.04 -0.04 7.38 7.33 1ba5A10 PHE 35 HZ 0.21 -0.05 -0.09 -0.04 7.32 7.35 1ba5A10 ASN 36 H 0.05 0.04 0.05 -0.55 8.53 8.12 1ba5A10 ASN 36 HA -0.03 0.23 0.68 -0.75 4.76 4.88 1ba5A10 ASN 36 HB2 -0.07 0.01 0.19 -0.04 2.88 2.97 1ba5A10 ASN 36 HB3 -0.08 0.04 0.08 -0.04 2.79 2.78 1ba5A10 ASN 36 HD21 -0.16 -0.01 0.05 -0.04 7.03 6.87 1ba5A10 ASN 36 HD22 -0.43 0.02 -0.02 -0.04 7.74 7.27 1ba5A10 ASN 37 H -0.07 0.12 0.08 -0.55 8.53 8.11 1ba5A10 ASN 37 HA -0.03 0.20 0.52 -0.75 4.76 4.70 1ba5A10 ASN 37 HB2 -0.05 -0.03 0.21 -0.04 2.88 2.97 1ba5A10 ASN 37 HB3 -0.03 0.03 0.18 -0.04 2.79 2.92 1ba5A10 ASN 37 HD21 -0.03 -0.00 0.06 -0.04 7.03 7.02 1ba5A10 ASN 37 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 1ba5A10 ARG 38 H -0.03 0.65 -0.29 -0.55 8.46 8.23 1ba5A10 ARG 38 HA -0.06 0.09 0.70 -0.75 4.34 4.31 1ba5A10 ARG 38 HB2 -0.09 0.15 -0.09 -0.04 1.90 1.84 1ba5A10 ARG 38 HB3 -0.15 -0.12 -0.06 -0.04 1.80 1.43 1ba5A10 ARG 38 HG2 -0.23 -0.12 -0.38 -0.04 1.67 0.89 1ba5A10 ARG 38 HG3 -0.49 0.02 -0.10 -0.04 1.67 1.06 1ba5A10 ARG 38 HD2 -0.31 0.01 -0.11 -0.04 3.22 2.77 1ba5A10 ARG 38 HD3 -0.09 -0.02 -0.05 -0.04 3.22 3.02 1ba5A10 THR 39 H -0.02 -0.05 0.00 -0.55 8.28 7.67 1ba5A10 THR 39 HA 0.01 0.33 0.87 -0.75 4.39 4.85 1ba5A10 THR 39 HB 0.00 0.02 0.12 -0.04 4.32 4.42 1ba5A10 THR 39 HG23 -0.00 0.06 -0.16 -0.04 1.22 1.08 1ba5A10 SER 40 H -0.02 -0.05 0.16 -0.55 8.46 8.01 1ba5A10 SER 40 HA 0.08 0.20 0.56 -0.75 4.49 4.58 1ba5A10 SER 40 HB2 0.14 0.03 0.03 -0.04 3.95 4.10 1ba5A10 SER 40 HB3 0.12 0.14 -0.09 -0.04 3.93 4.06 1ba5A10 VAL 41 H -0.07 0.19 0.20 -0.55 8.24 8.01 1ba5A10 VAL 41 HA -0.28 0.13 0.44 -0.75 4.13 3.67 1ba5A10 VAL 41 HB -0.07 -0.02 0.14 -0.04 2.12 2.13 1ba5A10 VAL 41 HG13 -0.10 0.04 -0.03 -0.04 0.97 0.84 1ba5A10 VAL 41 HG23 -0.06 0.03 0.09 -0.04 0.95 0.98 1ba5A10 MET 42 H -0.08 -0.08 -0.18 -0.55 8.47 7.59 1ba5A10 MET 42 HA -0.04 0.13 0.34 -0.75 4.52 4.19 1ba5A10 MET 42 HB2 0.03 -0.19 0.02 -0.04 2.15 1.97 1ba5A10 MET 42 HB3 0.24 0.13 -0.05 -0.04 2.03 2.31 1ba5A10 MET 42 HG2 0.00 -0.11 0.07 -0.04 2.63 2.56 1ba5A10 MET 42 HG3 0.04 0.07 0.06 -0.04 2.56 2.69 1ba5A10 MET 42 HE3 0.02 0.02 0.01 -0.04 2.10 2.12 1ba5A10 LEU 43 H -0.15 0.06 -0.38 -0.55 8.37 7.36 1ba5A10 LEU 43 HA -0.09 0.10 0.41 -0.75 4.35 4.02 1ba5A10 LEU 43 HB2 -0.09 0.06 0.09 -0.04 1.64 1.65 1ba5A10 LEU 43 HB3 0.12 0.07 -0.05 -0.04 1.64 1.74 1ba5A10 LEU 43 HG 0.07 0.01 -0.08 -0.04 1.64 1.59 1ba5A10 LEU 43 HD13 -0.05 -0.04 -0.19 -0.04 0.93 0.61 1ba5A10 LEU 43 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 1ba5A10 LYS 44 H -0.91 0.47 -0.02 -0.55 8.42 7.42 1ba5A10 LYS 44 HA -1.97 0.05 0.29 -0.75 4.32 1.93 1ba5A10 LYS 44 HB2 -1.74 -0.01 0.04 -0.04 1.87 0.12 1ba5A10 LYS 44 HB3 -0.59 -0.02 0.18 -0.04 1.79 1.32 1ba5A10 LYS 44 HG2 -0.23 0.04 -0.24 -0.04 1.46 0.99 1ba5A10 LYS 44 HG3 -0.21 -0.00 -0.03 -0.04 1.46 1.18 1ba5A10 LYS 44 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.50 1ba5A10 LYS 44 HD3 -0.16 -0.03 -0.02 -0.04 1.68 1.43 1ba5A10 LYS 44 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 1ba5A10 LYS 44 HE3 0.22 0.02 -0.04 -0.04 2.99 3.14 1ba5A10 ASP 45 H -0.32 0.62 -0.05 -0.55 8.40 8.10 1ba5A10 ASP 45 HA -0.13 0.04 0.37 -0.75 4.63 4.16 1ba5A10 ASP 45 HB2 -0.16 0.11 0.11 -0.04 2.71 2.73 1ba5A10 ASP 45 HB3 -0.12 0.01 -0.04 -0.04 2.70 2.50 1ba5A10 ARG 46 H -0.22 0.34 -0.22 -0.55 8.46 7.81 1ba5A10 ARG 46 HA -0.21 -0.01 0.37 -0.75 4.34 3.75 1ba5A10 ARG 46 HB2 -0.36 0.14 0.18 -0.04 1.90 1.82 1ba5A10 ARG 46 HB3 -0.43 -0.03 -0.00 -0.04 1.80 1.29 1ba5A10 ARG 46 HG2 -0.42 -0.04 0.03 -0.04 1.67 1.20 1ba5A10 ARG 46 HG3 -0.31 0.00 0.09 -0.04 1.67 1.41 1ba5A10 ARG 46 HD2 -0.82 0.05 -0.03 -0.04 3.22 2.38 1ba5A10 ARG 46 HD3 -1.77 -0.03 -0.04 -0.04 3.22 1.34 1ba5A10 TRP 47 H 0.01 0.54 -0.33 -0.55 7.97 7.65 1ba5A10 TRP 47 HA -0.04 0.07 0.20 -0.75 4.62 4.09 1ba5A10 TRP 47 HB2 0.08 -0.02 -0.00 -0.04 3.23 3.25 1ba5A10 TRP 47 HB3 -0.02 0.13 0.04 -0.04 3.23 3.34 1ba5A10 TRP 47 HD1 0.29 -0.02 -0.14 -0.04 7.22 7.30 1ba5A10 TRP 47 HE1 0.12 -0.03 -0.04 -0.04 10.20 10.21 1ba5A10 TRP 47 HE3 0.07 -0.07 -0.06 -0.04 7.59 7.50 1ba5A10 TRP 47 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.43 1ba5A10 TRP 47 HZ3 0.07 -0.07 0.09 -0.04 7.13 7.18 1ba5A10 TRP 47 HH2 0.05 0.04 0.06 -0.04 7.19 7.30 1ba5A10 ARG 48 H -0.03 0.37 -0.43 -0.55 8.46 7.81 1ba5A10 ARG 48 HA -0.14 0.01 0.31 -0.75 4.34 3.77 1ba5A10 ARG 48 HB2 -0.09 0.11 0.18 -0.04 1.90 2.06 1ba5A10 ARG 48 HB3 -0.08 -0.06 0.02 -0.04 1.80 1.64 1ba5A10 ARG 48 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1ba5A10 ARG 48 HG3 -0.02 0.20 0.14 -0.04 1.67 1.95 1ba5A10 ARG 48 HD2 -0.05 -0.09 -0.01 -0.04 3.22 3.03 1ba5A10 ARG 48 HD3 -0.07 0.06 0.13 -0.04 3.22 3.29 1ba5A10 THR 49 H -0.15 0.24 -0.12 -0.55 8.28 7.70 1ba5A10 THR 49 HA -0.16 0.07 0.62 -0.75 4.39 4.18 1ba5A10 THR 49 HB -0.11 -0.02 0.07 -0.04 4.32 4.23 1ba5A10 THR 49 HG23 -0.13 0.04 0.03 -0.04 1.22 1.12 1ba5A10 MET 50 H -0.19 0.53 -0.08 -0.55 8.47 8.18 1ba5A10 MET 50 HA -0.16 0.05 0.43 -0.75 4.52 4.09 1ba5A10 MET 50 HB2 -0.11 -0.02 0.06 -0.04 2.15 2.04 1ba5A10 MET 50 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 1ba5A10 MET 50 HG2 0.03 -0.07 -0.01 -0.04 2.63 2.54 1ba5A10 MET 50 HG3 0.04 0.04 0.04 -0.04 2.56 2.64 1ba5A10 MET 50 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.92 1ba5A10 LYS 51 H -0.46 0.22 -0.94 -0.55 8.42 6.68 1ba5A10 LYS 51 HA -2.36 0.10 0.63 -0.75 4.32 1.93 1ba5A10 LYS 51 HB2 -0.93 0.26 0.06 -0.04 1.87 1.23 1ba5A10 LYS 51 HB3 -0.45 -0.13 0.10 -0.04 1.79 1.27 1ba5A10 LYS 51 HG2 -0.29 -0.04 -0.17 -0.04 1.46 0.91 1ba5A10 LYS 51 HG3 -0.67 -0.01 0.04 -0.04 1.46 0.78 1ba5A10 LYS 51 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1ba5A10 LYS 51 HD3 -0.24 -0.00 -0.01 -0.04 1.68 1.39 1ba5A10 LYS 51 HE2 -0.17 -0.05 0.01 -0.04 2.99 2.74 1ba5A10 LYS 51 HE3 -0.07 -0.06 0.01 -0.04 2.99 2.83 1ba5A10 LYS 52 H -0.28 -0.02 0.08 -0.55 8.42 7.64 1ba5A10 LYS 52 HA -0.09 0.07 0.39 -0.75 4.32 3.93 1ba5A10 LYS 52 HB2 -0.09 0.16 -0.10 -0.04 1.87 1.80 1ba5A10 LYS 52 HB3 -0.10 -0.06 -0.09 -0.04 1.79 1.49 1ba5A10 LYS 52 HG2 -0.04 0.13 -0.13 -0.04 1.46 1.38 1ba5A10 LYS 52 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 1ba5A10 LYS 52 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1ba5A10 LYS 52 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1ba5A10 LYS 52 HE2 -0.02 -0.07 -0.04 -0.04 2.99 2.83 1ba5A10 LYS 52 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.79 1ba5A10 LEU 53 H -0.16 -0.04 0.13 -0.55 8.37 7.75 1ba5A10 LEU 53 HA -0.09 0.08 0.27 -0.75 4.35 3.85 1ba5A10 LEU 53 HB2 -0.08 0.01 -0.22 -0.04 1.64 1.31 1ba5A10 LEU 53 HB3 -0.05 0.17 0.29 -0.04 1.64 2.01 1ba5A10 LEU 53 HG -0.06 -0.02 0.09 -0.04 1.64 1.61 1ba5A10 LEU 53 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 1ba5A10 LEU 53 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.86