============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 24 0.840 3.485 7.510 -7.567 -99.200 -91.000 TYR 26 0.840 4.977 7.993 3.197 -99.200 -91.000 PHE 45 1.000 -4.456 -3.967 9.311 -99.200 -91.000 TRP 54 1.040 -2.763 9.127 6.301 -99.200 -91.000 TRP6 54 1.020 -0.446 8.752 6.069 -99.200 -91.000 TYR 70 0.840 2.708 8.620 -1.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x43A5 GLY 1 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.58 1x43A5 GLY 1 HA3 -0.01 -0.07 0.20 -0.51 4.01 3.62 1x43A5 SER 2 H -0.01 0.15 0.06 -0.55 8.46 8.11 1x43A5 SER 2 HA -0.02 0.14 0.96 -0.75 4.49 4.81 1x43A5 SER 2 HB2 -0.02 -0.04 -0.03 -0.04 3.95 3.81 1x43A5 SER 2 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.85 1x43A5 SER 3 H -0.02 0.14 0.12 -0.55 8.46 8.15 1x43A5 SER 3 HA -0.01 0.10 0.50 -0.75 4.49 4.33 1x43A5 SER 3 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1x43A5 SER 3 HB3 -0.02 -0.10 0.15 -0.04 3.93 3.92 1x43A5 GLY 4 H -0.02 -0.03 0.01 -0.55 8.43 7.84 1x43A5 GLY 4 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 1x43A5 GLY 4 HA3 -0.01 0.11 0.30 -0.51 4.01 3.89 1x43A5 SER 5 H -0.01 0.18 0.11 -0.55 8.46 8.19 1x43A5 SER 5 HA -0.00 0.08 0.49 -0.75 4.49 4.30 1x43A5 SER 5 HB2 -0.01 0.17 -0.22 -0.04 3.95 3.85 1x43A5 SER 5 HB3 -0.01 -0.05 -0.11 -0.04 3.93 3.72 1x43A5 SER 6 H -0.00 0.18 0.15 -0.55 8.46 8.24 1x43A5 SER 6 HA 0.00 0.20 0.95 -0.75 4.49 4.89 1x43A5 SER 6 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.89 1x43A5 SER 6 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1x43A5 GLY 7 H 0.01 0.25 0.17 -0.55 8.43 8.32 1x43A5 GLY 7 HA2 0.01 0.06 0.55 -0.51 4.01 4.12 1x43A5 GLY 7 HA3 0.02 0.08 0.25 -0.51 4.01 3.84 1x43A5 LEU 8 H 0.01 0.14 0.11 -0.55 8.37 8.09 1x43A5 LEU 8 HA 0.01 0.22 0.92 -0.75 4.35 4.74 1x43A5 LEU 8 HB2 0.01 -0.01 0.14 -0.04 1.64 1.73 1x43A5 LEU 8 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1x43A5 LEU 8 HG 0.01 -0.08 0.01 -0.04 1.64 1.53 1x43A5 LEU 8 HD13 0.00 0.02 -0.21 -0.04 0.93 0.71 1x43A5 LEU 8 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 1x43A5 ASN 9 H 0.01 0.11 0.14 -0.55 8.53 8.24 1x43A5 ASN 9 HA 0.01 0.08 0.57 -0.75 4.76 4.66 1x43A5 ASN 9 HB2 0.01 -0.00 0.10 -0.04 2.88 2.94 1x43A5 ASN 9 HB3 0.00 -0.01 0.09 -0.04 2.79 2.83 1x43A5 ASN 9 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1x43A5 ASN 9 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1x43A5 ASP 10 H 0.00 0.15 0.19 -0.55 8.40 8.19 1x43A5 ASP 10 HA 0.00 0.22 0.86 -0.75 4.63 4.96 1x43A5 ASP 10 HB2 0.00 -0.08 0.03 -0.04 2.71 2.62 1x43A5 ASP 10 HB3 0.00 0.06 -0.07 -0.04 2.70 2.65 1x43A5 LEU 11 H -0.00 0.17 0.02 -0.55 8.37 8.00 1x43A5 LEU 11 HA -0.01 0.20 0.91 -0.75 4.35 4.70 1x43A5 LEU 11 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.69 1x43A5 LEU 11 HB3 -0.01 0.08 0.09 -0.04 1.64 1.76 1x43A5 LEU 11 HG -0.01 0.08 -0.06 -0.04 1.64 1.61 1x43A5 LEU 11 HD13 -0.00 -0.08 -0.32 -0.04 0.93 0.49 1x43A5 LEU 11 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.82 1x43A5 LYS 12 H -0.01 0.14 -0.12 -0.55 8.42 7.87 1x43A5 LYS 12 HA -0.00 0.11 0.49 -0.75 4.32 4.17 1x43A5 LYS 12 HB2 -0.01 0.06 -0.08 -0.04 1.87 1.79 1x43A5 LYS 12 HB3 -0.00 -0.09 0.09 -0.04 1.79 1.75 1x43A5 LYS 12 HG2 -0.00 -0.08 -0.10 -0.04 1.46 1.24 1x43A5 LYS 12 HG3 -0.00 0.06 -0.02 -0.04 1.46 1.46 1x43A5 LYS 12 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1x43A5 LYS 12 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1x43A5 LYS 12 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1x43A5 LYS 12 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.86 1x43A5 GLU 13 H -0.00 0.09 0.12 -0.55 8.60 8.26 1x43A5 GLU 13 HA -0.00 0.10 0.39 -0.75 4.29 4.02 1x43A5 GLU 13 HB2 -0.00 -0.06 0.19 -0.04 2.09 2.17 1x43A5 GLU 13 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 1x43A5 GLU 13 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.37 1x43A5 GLU 13 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 1x43A5 SER 14 H -0.01 0.09 -0.02 -0.55 8.46 7.98 1x43A5 SER 14 HA -0.01 0.22 0.86 -0.75 4.49 4.80 1x43A5 SER 14 HB2 -0.01 0.03 -0.12 -0.04 3.95 3.81 1x43A5 SER 14 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 1x43A5 SER 15 H -0.02 0.23 0.02 -0.55 8.46 8.14 1x43A5 SER 15 HA -0.04 0.16 0.91 -0.75 4.49 4.76 1x43A5 SER 15 HB2 -0.04 -0.02 -0.05 -0.04 3.95 3.80 1x43A5 SER 15 HB3 -0.04 0.01 0.16 -0.04 3.93 4.02 1x43A5 ASN 16 H -0.04 0.27 0.08 -0.55 8.53 8.29 1x43A5 ASN 16 HA -0.05 0.19 0.90 -0.75 4.76 5.05 1x43A5 ASN 16 HB2 -0.01 -0.03 -0.04 -0.04 2.88 2.75 1x43A5 ASN 16 HB3 -0.01 0.08 -0.00 -0.04 2.79 2.81 1x43A5 ASN 16 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.91 1x43A5 ASN 16 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.63 1x43A5 ASN 17 H -0.03 0.20 0.18 -0.55 8.53 8.33 1x43A5 ASN 17 HA 0.02 0.14 0.84 -0.75 4.76 5.00 1x43A5 ASN 17 HB2 -0.05 -0.02 -0.04 -0.04 2.88 2.74 1x43A5 ASN 17 HB3 0.09 0.15 0.04 -0.04 2.79 3.02 1x43A5 ASN 17 HD21 -0.27 -0.00 -0.16 -0.04 7.03 6.57 1x43A5 ASN 17 HD22 -0.54 0.00 -0.21 -0.04 7.74 6.96 1x43A5 ARG 18 H 0.11 0.52 0.41 -0.55 8.46 8.95 1x43A5 ARG 18 HA 0.03 0.13 0.75 -0.75 4.34 4.50 1x43A5 ARG 18 HB2 0.08 0.10 0.09 -0.04 1.90 2.12 1x43A5 ARG 18 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 1x43A5 ARG 18 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1x43A5 ARG 18 HG3 0.05 -0.03 0.01 -0.04 1.67 1.66 1x43A5 ARG 18 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1x43A5 ARG 18 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1x43A5 LYS 19 H 0.03 0.17 0.16 -0.55 8.42 8.23 1x43A5 LYS 19 HA 0.04 0.29 1.05 -0.75 4.32 4.94 1x43A5 LYS 19 HB2 0.01 -0.02 0.10 -0.04 1.87 1.93 1x43A5 LYS 19 HB3 0.02 0.02 -0.05 -0.04 1.79 1.73 1x43A5 LYS 19 HG2 0.02 0.03 -0.41 -0.04 1.46 1.06 1x43A5 LYS 19 HG3 0.01 0.00 -0.08 -0.04 1.46 1.36 1x43A5 LYS 19 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.52 1x43A5 LYS 19 HD3 0.03 0.05 -0.20 -0.04 1.68 1.51 1x43A5 LYS 19 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1x43A5 LYS 19 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1x43A5 ALA 20 H 0.03 0.56 0.21 -0.55 8.40 8.65 1x43A5 ALA 20 HA 0.01 0.06 0.71 -0.75 4.34 4.36 1x43A5 ALA 20 HB3 0.01 -0.01 -0.28 -0.04 1.41 1.09 1x43A5 ARG 21 H -0.00 0.33 0.06 -0.55 8.46 8.29 1x43A5 ARG 21 HA 0.00 0.32 0.99 -0.75 4.34 4.90 1x43A5 ARG 21 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.77 1x43A5 ARG 21 HB3 -0.02 0.04 0.02 -0.04 1.80 1.80 1x43A5 ARG 21 HG2 -0.03 0.17 -0.09 -0.04 1.67 1.68 1x43A5 ARG 21 HG3 -0.01 -0.09 -0.44 -0.04 1.67 1.09 1x43A5 ARG 21 HD2 -0.03 0.02 -0.08 -0.04 3.22 3.09 1x43A5 ARG 21 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.02 1x43A5 VAL 22 H 0.00 0.60 0.37 -0.55 8.24 8.67 1x43A5 VAL 22 HA 0.03 0.36 0.81 -0.75 4.13 4.57 1x43A5 VAL 22 HB 0.03 0.13 0.18 -0.04 2.12 2.42 1x43A5 VAL 22 HG13 0.11 -0.09 -0.30 -0.04 0.97 0.65 1x43A5 VAL 22 HG23 0.05 -0.03 -0.02 -0.04 0.95 0.91 1x43A5 LEU 23 H -0.00 0.76 0.38 -0.55 8.37 8.96 1x43A5 LEU 23 HA -0.29 0.12 0.85 -0.75 4.35 4.27 1x43A5 LEU 23 HB2 -0.34 0.03 0.04 -0.04 1.64 1.33 1x43A5 LEU 23 HB3 -0.63 -0.03 0.08 -0.04 1.64 1.01 1x43A5 LEU 23 HG -0.05 0.15 -0.26 -0.04 1.64 1.44 1x43A5 LEU 23 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.80 1x43A5 LEU 23 HD23 -0.10 -0.02 -0.30 -0.04 0.89 0.43 1x43A5 TYR 24 H 0.08 0.18 0.11 -0.55 8.29 8.11 1x43A5 TYR 24 HA 0.02 0.11 0.69 -0.75 4.56 4.63 1x43A5 TYR 24 HB2 -0.15 -0.01 -0.07 -0.04 3.06 2.79 1x43A5 TYR 24 HB3 -0.01 0.03 0.05 -0.04 2.98 3.00 1x43A5 TYR 24 HD2 -0.25 -0.03 -0.02 -0.04 7.15 6.80 1x43A5 TYR 24 HE2 -0.14 0.03 -0.02 -0.04 6.85 6.68 1x43A5 ASP 25 H 0.18 0.14 0.10 -0.55 8.40 8.27 1x43A5 ASP 25 HA 0.16 0.04 0.27 -0.75 4.63 4.35 1x43A5 ASP 25 HB2 0.09 0.16 0.11 -0.04 2.71 3.02 1x43A5 ASP 25 HB3 0.09 -0.14 0.19 -0.04 2.70 2.79 1x43A5 TYR 26 H 0.22 0.32 0.28 -0.55 8.29 8.56 1x43A5 TYR 26 HA 0.05 0.20 0.91 -0.75 4.56 4.97 1x43A5 TYR 26 HB2 -0.08 0.08 -0.02 -0.04 3.06 2.99 1x43A5 TYR 26 HB3 -0.01 -0.06 0.09 -0.04 2.98 2.96 1x43A5 TYR 26 HD2 -0.19 0.11 -0.05 -0.04 7.15 6.98 1x43A5 TYR 26 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.73 1x43A5 ASP 27 H -1.00 0.20 0.07 -0.55 8.40 7.12 1x43A5 ASP 27 HA -0.16 0.13 0.96 -0.75 4.63 4.81 1x43A5 ASP 27 HB2 -0.24 -0.02 0.08 -0.04 2.71 2.49 1x43A5 ASP 27 HB3 -0.17 0.08 -0.05 -0.04 2.70 2.52 1x43A5 ALA 28 H -0.07 0.10 -0.14 -0.55 8.40 7.74 1x43A5 ALA 28 HA 0.08 -0.03 0.23 -0.75 4.34 3.86 1x43A5 ALA 28 HB3 0.07 0.05 -0.49 -0.04 1.41 1.00 1x43A5 ALA 29 H 0.03 0.07 0.17 -0.55 8.40 8.13 1x43A5 ALA 29 HA -0.04 0.13 0.45 -0.75 4.34 4.12 1x43A5 ALA 29 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.44 1x43A5 ASN 30 H -0.00 0.07 -0.05 -0.55 8.53 8.00 1x43A5 ASN 30 HA -0.01 0.22 0.48 -0.75 4.76 4.69 1x43A5 ASN 30 HB2 -0.02 -0.09 0.18 -0.04 2.88 2.91 1x43A5 ASN 30 HB3 -0.02 0.18 -0.16 -0.04 2.79 2.74 1x43A5 ASN 30 HD21 -0.03 -0.17 -0.12 -0.04 7.03 6.67 1x43A5 ASN 30 HD22 -0.07 0.05 -0.07 -0.04 7.74 7.61 1x43A5 SER 31 H -0.01 0.15 0.15 -0.55 8.46 8.20 1x43A5 SER 31 HA 0.01 0.14 0.41 -0.75 4.49 4.29 1x43A5 SER 31 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.09 1x43A5 SER 31 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 1x43A5 THR 32 H -0.03 0.02 -0.13 -0.55 8.28 7.59 1x43A5 THR 32 HA -0.04 0.07 0.36 -0.75 4.39 4.03 1x43A5 THR 32 HB -0.11 0.01 0.05 -0.04 4.32 4.23 1x43A5 THR 32 HG23 -0.06 0.01 0.05 -0.04 1.22 1.18 1x43A5 GLU 33 H -0.01 0.28 -0.60 -0.55 8.60 7.73 1x43A5 GLU 33 HA 0.07 0.04 1.05 -0.75 4.29 4.70 1x43A5 GLU 33 HB2 0.07 -0.21 0.12 -0.04 2.09 2.03 1x43A5 GLU 33 HB3 0.27 0.08 0.09 -0.04 1.99 2.39 1x43A5 GLU 33 HG2 -0.08 0.06 -0.04 -0.04 2.34 2.24 1x43A5 GLU 33 HG3 -0.13 -0.07 -0.25 -0.04 2.34 1.86 1x43A5 LEU 34 H 0.17 0.47 0.24 -0.55 8.37 8.70 1x43A5 LEU 34 HA 0.07 0.20 0.91 -0.75 4.35 4.78 1x43A5 LEU 34 HB2 0.09 0.05 -0.13 -0.04 1.64 1.61 1x43A5 LEU 34 HB3 0.08 0.07 -0.15 -0.04 1.64 1.60 1x43A5 LEU 34 HG 0.05 0.15 -0.60 -0.04 1.64 1.20 1x43A5 LEU 34 HD13 0.06 -0.02 -0.37 -0.04 0.93 0.56 1x43A5 LEU 34 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 1x43A5 SER 35 H 0.07 0.14 0.11 -0.55 8.46 8.23 1x43A5 SER 35 HA 0.11 -0.04 0.45 -0.75 4.49 4.25 1x43A5 SER 35 HB2 0.03 0.14 0.14 -0.04 3.95 4.22 1x43A5 SER 35 HB3 0.03 -0.01 0.13 -0.04 3.93 4.04 1x43A5 LEU 36 H 0.15 0.47 0.27 -0.55 8.37 8.71 1x43A5 LEU 36 HA 0.09 0.20 0.89 -0.75 4.35 4.77 1x43A5 LEU 36 HB2 0.22 -0.12 0.13 -0.04 1.64 1.83 1x43A5 LEU 36 HB3 0.11 0.04 0.01 -0.04 1.64 1.77 1x43A5 LEU 36 HG 0.23 0.04 -0.18 -0.04 1.64 1.69 1x43A5 LEU 36 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1x43A5 LEU 36 HD23 0.07 0.04 -0.30 -0.04 0.89 0.65 1x43A5 LEU 37 H 0.07 0.22 0.08 -0.55 8.37 8.19 1x43A5 LEU 37 HA 0.07 0.12 0.94 -0.75 4.35 4.73 1x43A5 LEU 37 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.60 1x43A5 LEU 37 HB3 0.03 0.14 -0.14 -0.04 1.64 1.63 1x43A5 LEU 37 HG 0.04 -0.03 -0.33 -0.04 1.64 1.28 1x43A5 LEU 37 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 1x43A5 LEU 37 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 1x43A5 ALA 38 H 0.05 0.10 -0.00 -0.55 8.40 8.00 1x43A5 ALA 38 HA -0.01 -0.02 -0.06 -0.75 4.34 3.50 1x43A5 ALA 38 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1x43A5 ASP 39 H -0.05 0.47 0.13 -0.55 8.40 8.40 1x43A5 ASP 39 HA -0.04 0.05 0.36 -0.75 4.63 4.25 1x43A5 ASP 39 HB2 -0.02 0.20 0.32 -0.04 2.71 3.18 1x43A5 ASP 39 HB3 -0.02 -0.05 0.18 -0.04 2.70 2.76 1x43A5 GLU 40 H -0.00 0.13 0.17 -0.55 8.60 8.36 1x43A5 GLU 40 HA 0.01 0.18 0.90 -0.75 4.29 4.62 1x43A5 GLU 40 HB2 0.02 -0.00 -0.01 -0.04 2.09 2.06 1x43A5 GLU 40 HB3 0.02 0.11 -0.27 -0.04 1.99 1.80 1x43A5 GLU 40 HG2 0.03 0.12 0.18 -0.04 2.34 2.63 1x43A5 GLU 40 HG3 0.03 -0.03 -0.31 -0.04 2.34 1.99 1x43A5 VAL 41 H 0.01 0.22 0.12 -0.55 8.24 8.04 1x43A5 VAL 41 HA 0.01 0.27 1.02 -0.75 4.13 4.67 1x43A5 VAL 41 HB 0.00 -0.03 -0.07 -0.04 2.12 1.98 1x43A5 VAL 41 HG13 0.01 0.00 0.11 -0.04 0.97 1.05 1x43A5 VAL 41 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.66 1x43A5 ILE 42 H 0.03 0.42 0.25 -0.55 8.25 8.40 1x43A5 ILE 42 HA 0.03 0.21 0.95 -0.75 4.18 4.62 1x43A5 ILE 42 HB 0.06 0.03 0.11 -0.04 1.89 2.04 1x43A5 ILE 42 HG12 0.04 0.00 -0.07 -0.04 1.49 1.42 1x43A5 ILE 42 HG13 0.05 0.01 -0.35 -0.04 1.21 0.88 1x43A5 ILE 42 HG23 0.04 0.02 -0.20 -0.04 0.93 0.74 1x43A5 ILE 42 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.73 1x43A5 THR 43 H 0.06 0.23 0.23 -0.55 8.28 8.26 1x43A5 THR 43 HA 0.07 0.21 0.80 -0.75 4.39 4.71 1x43A5 THR 43 HB 0.08 0.02 0.22 -0.04 4.32 4.60 1x43A5 THR 43 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 1x43A5 VAL 44 H 0.13 0.81 0.35 -0.55 8.24 8.98 1x43A5 VAL 44 HA 0.18 0.46 0.85 -0.75 4.13 4.88 1x43A5 VAL 44 HB 0.03 -0.08 -0.16 -0.04 2.12 1.86 1x43A5 VAL 44 HG13 0.04 -0.02 -0.47 -0.04 0.97 0.48 1x43A5 VAL 44 HG23 0.06 -0.03 -0.25 -0.04 0.95 0.68 1x43A5 PHE 45 H -0.15 0.32 0.24 -0.55 8.34 8.20 1x43A5 PHE 45 HA 0.02 0.02 0.69 -0.75 4.62 4.60 1x43A5 PHE 45 HB2 0.02 0.10 0.07 -0.04 3.15 3.29 1x43A5 PHE 45 HB3 0.01 0.00 0.03 -0.04 3.06 3.07 1x43A5 PHE 45 HD2 0.02 -0.09 -0.30 -0.04 7.28 6.87 1x43A5 PHE 45 HE2 0.02 -0.01 -0.21 -0.04 7.38 7.14 1x43A5 PHE 45 HZ 0.02 0.00 -0.16 -0.04 7.32 7.14 1x43A5 SER 46 H 0.11 0.13 0.18 -0.55 8.46 8.33 1x43A5 SER 46 HA -0.04 0.10 0.68 -0.75 4.49 4.48 1x43A5 SER 46 HB2 0.04 -0.00 0.06 -0.04 3.95 4.01 1x43A5 SER 46 HB3 0.02 0.06 0.03 -0.04 3.93 4.00 1x43A5 VAL 47 H -0.02 0.23 0.17 -0.55 8.24 8.07 1x43A5 VAL 47 HA 0.05 0.13 0.85 -0.75 4.13 4.40 1x43A5 VAL 47 HB -0.04 0.01 -0.03 -0.04 2.12 2.02 1x43A5 VAL 47 HG13 0.03 0.01 -0.05 -0.04 0.97 0.91 1x43A5 VAL 47 HG23 -0.04 0.05 -0.26 -0.04 0.95 0.65 1x43A5 VAL 48 H 0.03 0.13 0.10 -0.55 8.24 7.94 1x43A5 VAL 48 HA 0.01 -0.01 0.37 -0.75 4.13 3.75 1x43A5 VAL 48 HB 0.01 0.02 0.09 -0.04 2.12 2.20 1x43A5 VAL 48 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 1x43A5 VAL 48 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1x43A5 GLY 49 H 0.00 0.10 0.20 -0.55 8.43 8.18 1x43A5 GLY 49 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1x43A5 GLY 49 HA3 -0.01 0.09 0.47 -0.51 4.01 4.05 1x43A5 MET 50 H 0.00 0.09 -0.06 -0.55 8.47 7.96 1x43A5 MET 50 HA -0.02 0.12 0.91 -0.75 4.52 4.79 1x43A5 MET 50 HB2 -0.02 0.03 -0.04 -0.04 2.15 2.08 1x43A5 MET 50 HB3 0.01 -0.03 0.14 -0.04 2.03 2.11 1x43A5 MET 50 HG2 0.07 0.35 -0.02 -0.04 2.63 2.99 1x43A5 MET 50 HG3 0.03 -0.15 0.04 -0.04 2.56 2.44 1x43A5 MET 50 HE3 -0.06 0.02 -0.27 -0.04 2.10 1.75 1x43A5 ASP 51 H 0.05 0.12 0.15 -0.55 8.40 8.17 1x43A5 ASP 51 HA 0.06 0.12 0.57 -0.75 4.63 4.64 1x43A5 ASP 51 HB2 0.35 -0.08 -0.02 -0.04 2.71 2.92 1x43A5 ASP 51 HB3 0.14 0.01 0.12 -0.04 2.70 2.92 1x43A5 SER 52 H 0.07 0.17 0.19 -0.55 8.46 8.34 1x43A5 SER 52 HA 0.03 0.16 0.44 -0.75 4.49 4.38 1x43A5 SER 52 HB2 0.02 0.05 0.12 -0.04 3.95 4.11 1x43A5 SER 52 HB3 0.03 -0.03 0.13 -0.04 3.93 4.03 1x43A5 ASP 53 H 0.12 0.02 -0.37 -0.55 8.40 7.62 1x43A5 ASP 53 HA -0.12 0.17 0.72 -0.75 4.63 4.64 1x43A5 ASP 53 HB2 0.11 0.02 0.04 -0.04 2.71 2.84 1x43A5 ASP 53 HB3 -0.22 -0.03 0.19 -0.04 2.70 2.60 1x43A5 TRP 54 H 0.12 0.45 -0.61 -0.55 7.97 7.39 1x43A5 TRP 54 HA -0.08 0.21 0.70 -0.75 4.62 4.70 1x43A5 TRP 54 HB2 -0.05 -0.07 0.02 -0.04 3.23 3.08 1x43A5 TRP 54 HB3 -0.08 0.01 -0.02 -0.04 3.23 3.11 1x43A5 TRP 54 HD1 -0.04 -0.19 -0.32 -0.04 7.22 6.63 1x43A5 TRP 54 HE1 -0.04 -0.01 -0.05 -0.04 10.20 10.06 1x43A5 TRP 54 HE3 -0.11 -0.06 -0.28 -0.04 7.59 7.10 1x43A5 TRP 54 HZ2 -0.06 0.01 -0.01 -0.04 7.44 7.34 1x43A5 TRP 54 HZ3 -0.15 0.06 -0.15 -0.04 7.13 6.86 1x43A5 TRP 54 HH2 -0.07 0.00 -0.02 -0.04 7.19 7.06 1x43A5 LEU 55 H 0.06 0.62 0.32 -0.55 8.37 8.82 1x43A5 LEU 55 HA -0.03 0.23 0.91 -0.75 4.35 4.71 1x43A5 LEU 55 HB2 -0.03 0.03 -0.06 -0.04 1.64 1.54 1x43A5 LEU 55 HB3 -0.06 -0.06 -0.09 -0.04 1.64 1.40 1x43A5 LEU 55 HG -0.01 0.06 -0.28 -0.04 1.64 1.36 1x43A5 LEU 55 HD13 -0.00 0.00 -0.18 -0.04 0.93 0.70 1x43A5 LEU 55 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.55 1x43A5 MET 56 H -0.32 0.52 0.24 -0.55 8.47 8.37 1x43A5 MET 56 HA -0.28 0.22 0.87 -0.75 4.52 4.57 1x43A5 MET 56 HB2 -0.78 0.06 0.14 -0.04 2.15 1.53 1x43A5 MET 56 HB3 -3.23 -0.12 0.21 -0.04 2.03 -1.15 1x43A5 MET 56 HG2 -0.30 -0.04 -0.06 -0.04 2.63 2.19 1x43A5 MET 56 HG3 -0.56 -0.05 -0.08 -0.04 2.56 1.83 1x43A5 MET 56 HE3 -0.01 -0.07 -0.15 -0.04 2.10 1.83 1x43A5 GLY 57 H -0.06 0.56 0.33 -0.55 8.43 8.71 1x43A5 GLY 57 HA2 0.09 0.38 0.79 -0.51 4.01 4.76 1x43A5 GLY 57 HA3 0.05 -0.05 0.18 -0.51 4.01 3.67 1x43A5 GLU 58 H 0.14 0.33 0.18 -0.55 8.60 8.71 1x43A5 GLU 58 HA 0.12 0.22 0.84 -0.75 4.29 4.71 1x43A5 GLU 58 HB2 0.29 0.03 -0.19 -0.04 2.09 2.19 1x43A5 GLU 58 HB3 0.12 -0.09 0.15 -0.04 1.99 2.13 1x43A5 GLU 58 HG2 0.06 -0.05 -0.19 -0.04 2.34 2.11 1x43A5 GLU 58 HG3 0.09 0.21 0.07 -0.04 2.34 2.66 1x43A5 ARG 59 H 0.07 0.28 -0.10 -0.55 8.46 8.15 1x43A5 ARG 59 HA 0.04 0.14 0.97 -0.75 4.34 4.75 1x43A5 ARG 59 HB2 0.05 0.01 -0.08 -0.04 1.90 1.84 1x43A5 ARG 59 HB3 0.04 -0.02 0.07 -0.04 1.80 1.85 1x43A5 ARG 59 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.55 1x43A5 ARG 59 HG3 0.04 0.02 0.02 -0.04 1.67 1.70 1x43A5 ARG 59 HD2 0.04 -0.02 -0.07 -0.04 3.22 3.13 1x43A5 ARG 59 HD3 0.05 0.07 -0.07 -0.04 3.22 3.23 1x43A5 GLY 60 H 0.03 0.19 0.09 -0.55 8.43 8.20 1x43A5 GLY 60 HA2 0.02 0.05 0.36 -0.51 4.01 3.94 1x43A5 GLY 60 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 1x43A5 ASN 61 H 0.02 0.13 0.22 -0.55 8.53 8.35 1x43A5 ASN 61 HA 0.02 0.20 0.83 -0.75 4.76 5.05 1x43A5 ASN 61 HB2 0.02 -0.01 0.18 -0.04 2.88 3.02 1x43A5 ASN 61 HB3 0.02 0.01 0.21 -0.04 2.79 2.98 1x43A5 ASN 61 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1x43A5 ASN 61 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 1x43A5 GLN 62 H 0.04 0.29 -0.50 -0.55 8.47 7.76 1x43A5 GLN 62 HA 0.03 0.16 0.80 -0.75 4.36 4.60 1x43A5 GLN 62 HB2 0.04 -0.01 0.04 -0.04 2.15 2.18 1x43A5 GLN 62 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 1x43A5 GLN 62 HG2 0.02 0.06 -0.02 -0.04 2.40 2.42 1x43A5 GLN 62 HG3 0.03 -0.12 -0.50 -0.04 2.39 1.75 1x43A5 GLN 62 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1x43A5 GLN 62 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.62 1x43A5 LYS 63 H 0.04 0.25 0.14 -0.55 8.42 8.30 1x43A5 LYS 63 HA 0.08 0.24 0.76 -0.75 4.32 4.65 1x43A5 LYS 63 HB2 0.06 -0.07 -0.06 -0.04 1.87 1.76 1x43A5 LYS 63 HB3 0.08 0.03 -0.04 -0.04 1.79 1.82 1x43A5 LYS 63 HG2 0.13 0.10 0.13 -0.04 1.46 1.77 1x43A5 LYS 63 HG3 0.07 -0.05 -0.44 -0.04 1.46 1.00 1x43A5 LYS 63 HD2 0.08 -0.02 -0.10 -0.04 1.69 1.61 1x43A5 LYS 63 HD3 0.09 -0.04 -0.10 -0.04 1.68 1.58 1x43A5 LYS 63 HE2 0.23 0.03 -0.08 -0.04 2.99 3.14 1x43A5 LYS 63 HE3 0.36 0.02 -0.09 -0.04 2.99 3.23 1x43A5 GLY 64 H 0.05 0.62 0.27 -0.55 8.43 8.81 1x43A5 GLY 64 HA2 0.01 0.08 0.39 -0.51 4.01 3.97 1x43A5 GLY 64 HA3 0.04 0.08 0.20 -0.51 4.01 3.82 1x43A5 LYS 65 H 0.03 0.64 0.54 -0.55 8.42 9.08 1x43A5 LYS 65 HA 0.05 0.35 0.96 -0.75 4.32 4.92 1x43A5 LYS 65 HB2 -0.00 -0.08 0.09 -0.04 1.87 1.84 1x43A5 LYS 65 HB3 0.24 -0.08 0.09 -0.04 1.79 2.00 1x43A5 LYS 65 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.32 1x43A5 LYS 65 HG3 -0.09 0.25 0.13 -0.04 1.46 1.71 1x43A5 LYS 65 HD2 -0.11 -0.03 -0.03 -0.04 1.69 1.48 1x43A5 LYS 65 HD3 -0.16 0.01 -0.01 -0.04 1.68 1.48 1x43A5 LYS 65 HE2 -0.47 -0.01 -0.06 -0.04 2.99 2.41 1x43A5 LYS 65 HE3 -0.90 -0.04 -0.04 -0.04 2.99 1.97 1x43A5 VAL 66 H 0.22 0.42 0.35 -0.55 8.24 8.68 1x43A5 VAL 66 HA 0.04 0.20 0.78 -0.75 4.13 4.40 1x43A5 VAL 66 HB -0.06 0.04 -0.15 -0.04 2.12 1.91 1x43A5 VAL 66 HG13 0.05 0.04 -0.28 -0.04 0.97 0.73 1x43A5 VAL 66 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 1x43A5 PRO 67 HA -1.40 0.32 0.61 -0.51 4.44 3.46 1x43A5 PRO 67 HB2 -0.72 -0.09 0.06 -0.04 2.28 1.49 1x43A5 PRO 67 HB3 -1.62 0.09 0.13 -0.04 2.02 0.59 1x43A5 PRO 67 HG2 -0.83 -0.01 0.11 -0.04 2.03 1.25 1x43A5 PRO 67 HG3 -1.80 0.07 0.07 -0.04 2.03 0.33 1x43A5 PRO 67 HD2 -0.45 0.14 0.17 -0.04 3.68 3.49 1x43A5 PRO 67 HD3 -0.66 0.16 0.12 -0.04 3.65 3.23 1x43A5 ILE 68 H -0.43 0.36 0.03 -0.55 8.25 7.66 1x43A5 ILE 68 HA -0.11 0.05 0.30 -0.75 4.18 3.66 1x43A5 ILE 68 HB -0.15 -0.03 0.10 -0.04 1.89 1.77 1x43A5 ILE 68 HG12 -0.05 0.07 -0.03 -0.04 1.49 1.44 1x43A5 ILE 68 HG13 -0.07 -0.06 -0.08 -0.04 1.21 0.96 1x43A5 ILE 68 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.76 1x43A5 ILE 68 HD13 -0.10 0.03 -0.40 -0.04 0.88 0.36 1x43A5 THR 69 H -0.21 0.07 -0.23 -0.55 8.28 7.37 1x43A5 THR 69 HA -0.04 0.11 0.35 -0.75 4.39 4.06 1x43A5 THR 69 HB 0.01 0.04 -0.04 -0.04 4.32 4.30 1x43A5 THR 69 HG23 -0.06 0.00 0.04 -0.04 1.22 1.16 1x43A5 TYR 70 H 0.10 0.29 -0.56 -0.55 8.29 7.57 1x43A5 TYR 70 HA 0.11 0.12 0.71 -0.75 4.56 4.74 1x43A5 TYR 70 HB2 -0.18 0.14 0.05 -0.04 3.06 3.03 1x43A5 TYR 70 HB3 0.02 -0.07 0.11 -0.04 2.98 3.00 1x43A5 TYR 70 HD2 -0.02 -0.00 -0.21 -0.04 7.15 6.88 1x43A5 TYR 70 HE2 0.00 0.03 -0.11 -0.04 6.85 6.73 1x43A5 LEU 71 H 0.01 0.35 -0.29 -0.55 8.37 7.89 1x43A5 LEU 71 HA 0.01 0.27 0.84 -0.75 4.35 4.72 1x43A5 LEU 71 HB2 -0.03 -0.03 -0.05 -0.04 1.64 1.49 1x43A5 LEU 71 HB3 -0.01 -0.08 -0.20 -0.04 1.64 1.31 1x43A5 LEU 71 HG -0.05 0.15 -0.28 -0.04 1.64 1.43 1x43A5 LEU 71 HD13 -0.08 -0.04 -0.55 -0.04 0.93 0.21 1x43A5 LEU 71 HD23 0.00 -0.01 -0.31 -0.04 0.89 0.53 1x43A5 GLU 72 H -0.01 0.57 0.15 -0.55 8.60 8.76 1x43A5 GLU 72 HA -0.01 0.22 0.92 -0.75 4.29 4.66 1x43A5 GLU 72 HB2 -0.03 0.05 -0.10 -0.04 2.09 1.97 1x43A5 GLU 72 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 1x43A5 GLU 72 HG2 -0.02 -0.07 -0.06 -0.04 2.34 2.15 1x43A5 GLU 72 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.25 1x43A5 LEU 73 H -0.01 0.22 -0.07 -0.55 8.37 7.96 1x43A5 LEU 73 HA 0.00 0.04 0.46 -0.75 4.35 4.09 1x43A5 LEU 73 HB2 -0.00 0.04 0.15 -0.04 1.64 1.79 1x43A5 LEU 73 HB3 0.01 0.02 0.05 -0.04 1.64 1.67 1x43A5 LEU 73 HG -0.01 0.05 0.03 -0.04 1.64 1.67 1x43A5 LEU 73 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1x43A5 LEU 73 HD23 0.00 0.00 -0.15 -0.04 0.89 0.71 1x43A5 LEU 74 H 0.00 0.36 0.38 -0.55 8.37 8.56 1x43A5 LEU 74 HA -0.00 0.14 0.58 -0.75 4.35 4.31 1x43A5 LEU 74 HB2 0.00 -0.01 0.19 -0.04 1.64 1.79 1x43A5 LEU 74 HB3 -0.00 -0.02 0.18 -0.04 1.64 1.76 1x43A5 LEU 74 HG -0.00 -0.06 0.13 -0.04 1.64 1.67 1x43A5 LEU 74 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 1x43A5 LEU 74 HD23 -0.01 0.04 0.01 -0.04 0.89 0.89 1x43A5 ASN 75 H 0.00 0.44 -0.78 -0.55 8.53 7.65 1x43A5 ASN 75 HA 0.00 0.16 0.93 -0.75 4.76 5.10 1x43A5 ASN 75 HB2 0.01 -0.04 -0.09 -0.04 2.88 2.71 1x43A5 ASN 75 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 1x43A5 ASN 75 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1x43A5 ASN 75 HD22 0.01 0.01 -0.09 -0.04 7.74 7.62 1x43A5 SER 76 H 0.00 0.17 0.03 -0.55 8.46 8.12 1x43A5 SER 76 HA -0.00 0.08 0.52 -0.75 4.49 4.33 1x43A5 SER 76 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.06 1x43A5 SER 76 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 1x43A5 GLY 77 H -0.00 0.22 0.27 -0.55 8.43 8.37 1x43A5 GLY 77 HA2 0.00 0.17 0.90 -0.51 4.01 4.57 1x43A5 GLY 77 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1x43A5 PRO 78 HA 0.00 0.00 0.46 -0.51 4.44 4.39 1x43A5 PRO 78 HB2 0.00 0.10 0.04 -0.04 2.28 2.39 1x43A5 PRO 78 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 1x43A5 PRO 78 HG2 0.00 0.09 0.08 -0.04 2.03 2.16 1x43A5 PRO 78 HG3 0.00 0.01 0.09 -0.04 2.03 2.08 1x43A5 PRO 78 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1x43A5 PRO 78 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1x43A5 SER 79 H -0.00 0.02 0.16 -0.55 8.46 8.09 1x43A5 SER 79 HA -0.00 0.10 0.36 -0.75 4.49 4.19 1x43A5 SER 79 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 1x43A5 SER 79 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 1x43A5 SER 80 H -0.00 0.21 0.18 -0.55 8.46 8.30 1x43A5 SER 80 HA 0.00 0.07 0.60 -0.75 4.49 4.40 1x43A5 SER 80 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1x43A5 SER 80 HB3 0.00 0.15 -0.25 -0.04 3.93 3.79 1x43A5 GLY 81 H 0.00 0.12 0.04 -0.55 8.43 8.04 1x43A5 GLY 81 HA2 0.00 0.16 0.40 -0.51 4.01 4.06 1x43A5 GLY 81 HA3 0.00 0.05 0.20 -0.51 4.01 3.75