============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 23 0.840 4.613 2.417 11.966 -99.200 -91.000 TYR 25 0.840 -1.628 -6.524 8.402 -99.200 -91.000 TYR 27 0.840 -5.814 -7.791 5.428 -99.200 -91.000 PHE 31 1.000 -13.961 -11.554 -0.624 -99.200 -91.000 PHE 36 1.000 -1.474 -1.432 -0.417 -99.200 -91.000 TYR 38 0.840 -1.993 3.227 2.966 -99.200 -91.000 TRP 40 1.040 0.169 9.113 9.557 -99.200 -91.000 TRP6 40 1.020 2.232 9.493 8.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b69A1 GLU 3 H 0.00 0.17 0.07 -0.55 8.60 8.29 1b69A1 GLU 3 HA 0.00 -0.08 0.20 -0.75 4.29 3.67 1b69A1 GLU 3 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 1b69A1 GLU 3 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 1b69A1 GLU 3 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1b69A1 GLU 3 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 1b69A1 LYS 4 H 0.00 0.20 0.07 -0.55 8.42 8.14 1b69A1 LYS 4 HA 0.00 0.11 0.90 -0.75 4.32 4.58 1b69A1 LYS 4 HB2 0.00 -0.07 0.02 -0.04 1.87 1.78 1b69A1 LYS 4 HB3 0.00 0.09 -0.01 -0.04 1.79 1.84 1b69A1 LYS 4 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1b69A1 LYS 4 HG3 0.00 0.03 0.11 -0.04 1.46 1.56 1b69A1 LYS 4 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1b69A1 LYS 4 HD3 0.00 0.01 -0.30 -0.04 1.68 1.35 1b69A1 LYS 4 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 1b69A1 LYS 4 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 1b69A1 ARG 5 H 0.01 0.12 0.11 -0.55 8.46 8.14 1b69A1 ARG 5 HA 0.01 0.10 0.54 -0.75 4.34 4.24 1b69A1 ARG 5 HB2 0.02 0.02 0.06 -0.04 1.90 1.95 1b69A1 ARG 5 HB3 0.02 0.05 0.11 -0.04 1.80 1.95 1b69A1 ARG 5 HG2 0.01 0.02 0.01 -0.04 1.67 1.68 1b69A1 ARG 5 HG3 0.01 -0.06 -0.05 -0.04 1.67 1.53 1b69A1 ARG 5 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 1b69A1 ARG 5 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1b69A1 ARG 6 H 0.03 0.18 0.18 -0.55 8.46 8.29 1b69A1 ARG 6 HA 0.03 -0.03 0.79 -0.75 4.34 4.38 1b69A1 ARG 6 HB2 0.03 0.05 -0.04 -0.04 1.90 1.90 1b69A1 ARG 6 HB3 0.03 -0.06 -0.01 -0.04 1.80 1.72 1b69A1 ARG 6 HG2 0.02 0.09 -0.38 -0.04 1.67 1.35 1b69A1 ARG 6 HG3 0.02 -0.05 -0.14 -0.04 1.67 1.46 1b69A1 ARG 6 HD2 0.02 -0.11 -0.11 -0.04 3.22 2.97 1b69A1 ARG 6 HD3 0.01 0.06 -0.11 -0.04 3.22 3.15 1b69A1 ASP 7 H 0.06 0.04 -0.10 -0.55 8.40 7.85 1b69A1 ASP 7 HA 0.14 0.21 0.48 -0.75 4.63 4.71 1b69A1 ASP 7 HB2 0.30 -0.06 0.17 -0.04 2.71 3.07 1b69A1 ASP 7 HB3 0.23 0.06 0.00 -0.04 2.70 2.95 1b69A1 ASN 8 H 0.10 0.15 0.11 -0.55 8.53 8.34 1b69A1 ASN 8 HA 0.04 0.18 0.46 -0.75 4.76 4.69 1b69A1 ASN 8 HB2 0.04 -0.04 0.07 -0.04 2.88 2.90 1b69A1 ASN 8 HB3 0.03 0.04 0.16 -0.04 2.79 2.98 1b69A1 ASN 8 HD21 -0.03 0.01 0.09 -0.04 7.03 7.06 1b69A1 ASN 8 HD22 -0.05 0.01 0.07 -0.04 7.74 7.72 1b69A1 ARG 9 H 0.08 -0.19 -0.71 -0.55 8.46 7.09 1b69A1 ARG 9 HA 0.04 0.25 0.76 -0.75 4.34 4.64 1b69A1 ARG 9 HB2 0.07 -0.23 0.19 -0.04 1.90 1.88 1b69A1 ARG 9 HB3 0.05 0.09 0.11 -0.04 1.80 2.01 1b69A1 ARG 9 HG2 0.09 -0.10 -0.12 -0.04 1.67 1.51 1b69A1 ARG 9 HG3 0.09 -0.01 0.01 -0.04 1.67 1.72 1b69A1 ARG 9 HD2 0.04 0.03 -0.00 -0.04 3.22 3.25 1b69A1 ARG 9 HD3 0.05 0.14 -0.20 -0.04 3.22 3.17 1b69A1 GLY 10 H 0.04 -0.08 0.14 -0.55 8.43 7.99 1b69A1 GLY 10 HA2 0.03 0.23 0.57 -0.51 4.01 4.33 1b69A1 GLY 10 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1b69A1 ARG 11 H 0.04 -0.21 0.12 -0.55 8.46 7.86 1b69A1 ARG 11 HA 0.01 0.21 0.56 -0.75 4.34 4.37 1b69A1 ARG 11 HB2 0.03 -0.11 0.10 -0.04 1.90 1.88 1b69A1 ARG 11 HB3 -0.00 -0.03 0.17 -0.04 1.80 1.89 1b69A1 ARG 11 HG2 0.01 0.10 0.04 -0.04 1.67 1.78 1b69A1 ARG 11 HG3 0.03 -0.08 0.00 -0.04 1.67 1.57 1b69A1 ARG 11 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 1b69A1 ARG 11 HD3 0.02 0.04 0.01 -0.04 3.22 3.26 1b69A1 ILE 12 H -0.01 0.14 0.11 -0.55 8.25 7.95 1b69A1 ILE 12 HA 0.01 0.28 0.91 -0.75 4.18 4.62 1b69A1 ILE 12 HB -0.01 -0.08 0.10 -0.04 1.89 1.86 1b69A1 ILE 12 HG12 0.00 -0.08 -0.56 -0.04 1.49 0.82 1b69A1 ILE 12 HG13 -0.00 -0.03 -0.08 -0.04 1.21 1.06 1b69A1 ILE 12 HG23 -0.00 0.04 -0.15 -0.04 0.93 0.77 1b69A1 ILE 12 HD13 0.00 0.04 -0.06 -0.04 0.88 0.82 1b69A1 LEU 13 H 0.01 0.38 0.08 -0.55 8.37 8.29 1b69A1 LEU 13 HA -0.05 0.03 0.63 -0.75 4.35 4.21 1b69A1 LEU 13 HB2 0.02 0.05 -0.19 -0.04 1.64 1.48 1b69A1 LEU 13 HB3 -0.00 0.12 -0.21 -0.04 1.64 1.51 1b69A1 LEU 13 HG 0.01 -0.17 -0.28 -0.04 1.64 1.16 1b69A1 LEU 13 HD13 0.12 0.01 -0.42 -0.04 0.93 0.60 1b69A1 LEU 13 HD23 -0.14 -0.00 -0.09 -0.04 0.89 0.62 1b69A1 LYS 14 H -0.04 0.05 0.15 -0.55 8.42 8.02 1b69A1 LYS 14 HA -0.01 0.13 0.67 -0.75 4.32 4.35 1b69A1 LYS 14 HB2 -0.04 -0.04 0.14 -0.04 1.87 1.89 1b69A1 LYS 14 HB3 -0.02 0.05 0.09 -0.04 1.79 1.87 1b69A1 LYS 14 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.30 1b69A1 LYS 14 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.40 1b69A1 LYS 14 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1b69A1 LYS 14 HD3 -0.01 -0.04 0.10 -0.04 1.68 1.68 1b69A1 LYS 14 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1b69A1 LYS 14 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1b69A1 THR 15 H 0.01 0.08 0.17 -0.55 8.28 7.98 1b69A1 THR 15 HA 0.02 0.08 0.37 -0.75 4.39 4.10 1b69A1 THR 15 HB 0.02 -0.00 0.08 -0.04 4.32 4.37 1b69A1 THR 15 HG23 0.01 0.00 0.05 -0.04 1.22 1.25 1b69A1 GLY 16 H 0.02 0.11 0.15 -0.55 8.43 8.16 1b69A1 GLY 16 HA2 -0.01 0.03 0.46 -0.51 4.01 3.98 1b69A1 GLY 16 HA3 0.20 0.09 0.53 -0.51 4.01 4.32 1b69A1 GLU 17 H 0.10 0.60 -0.88 -0.55 8.60 7.87 1b69A1 GLU 17 HA 0.19 0.08 0.78 -0.75 4.29 4.59 1b69A1 GLU 17 HB2 0.01 0.16 0.07 -0.04 2.09 2.29 1b69A1 GLU 17 HB3 -0.01 -0.11 0.05 -0.04 1.99 1.89 1b69A1 GLU 17 HG2 -0.08 -0.05 -0.05 -0.04 2.34 2.12 1b69A1 GLU 17 HG3 0.04 0.09 -0.08 -0.04 2.34 2.35 1b69A1 SER 18 H 0.07 0.26 0.27 -0.55 8.46 8.51 1b69A1 SER 18 HA 0.06 0.04 0.33 -0.75 4.49 4.17 1b69A1 SER 18 HB2 0.01 -0.13 0.17 -0.04 3.95 3.96 1b69A1 SER 18 HB3 0.01 0.17 0.02 -0.04 3.93 4.09 1b69A1 GLN 19 H 0.03 0.27 0.17 -0.55 8.47 8.40 1b69A1 GLN 19 HA 0.01 0.09 0.86 -0.75 4.36 4.57 1b69A1 GLN 19 HB2 -0.07 0.09 -0.08 -0.04 2.15 2.04 1b69A1 GLN 19 HB3 0.06 -0.07 -0.16 -0.04 2.02 1.81 1b69A1 GLN 19 HG2 0.05 -0.09 0.06 -0.04 2.40 2.38 1b69A1 GLN 19 HG3 0.01 0.12 -0.02 -0.04 2.39 2.46 1b69A1 GLN 19 HE21 0.04 0.01 -0.27 -0.04 6.97 6.71 1b69A1 GLN 19 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1b69A1 ARG 20 H -0.05 0.42 0.05 -0.55 8.46 8.33 1b69A1 ARG 20 HA 0.03 0.19 0.57 -0.75 4.34 4.37 1b69A1 ARG 20 HB2 0.06 0.11 0.05 -0.04 1.90 2.07 1b69A1 ARG 20 HB3 0.04 -0.24 0.18 -0.04 1.80 1.74 1b69A1 ARG 20 HG2 0.08 0.02 0.10 -0.04 1.67 1.83 1b69A1 ARG 20 HG3 0.12 0.06 -0.03 -0.04 1.67 1.78 1b69A1 ARG 20 HD2 0.25 0.05 -0.02 -0.04 3.22 3.47 1b69A1 ARG 20 HD3 0.26 0.01 0.00 -0.04 3.22 3.45 1b69A1 LYS 21 H 0.03 0.14 0.16 -0.55 8.42 8.20 1b69A1 LYS 21 HA 0.02 0.22 0.63 -0.75 4.32 4.44 1b69A1 LYS 21 HB2 0.03 -0.02 0.06 -0.04 1.87 1.91 1b69A1 LYS 21 HB3 0.03 0.06 0.10 -0.04 1.79 1.93 1b69A1 LYS 21 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 1b69A1 LYS 21 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.36 1b69A1 LYS 21 HD2 0.03 0.02 0.01 -0.04 1.69 1.72 1b69A1 LYS 21 HD3 0.03 -0.03 0.04 -0.04 1.68 1.68 1b69A1 LYS 21 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1b69A1 LYS 21 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1b69A1 ASP 22 H 0.01 0.01 -0.06 -0.55 8.40 7.82 1b69A1 ASP 22 HA 0.10 0.21 0.56 -0.75 4.63 4.74 1b69A1 ASP 22 HB2 -0.05 -0.06 0.07 -0.04 2.71 2.64 1b69A1 ASP 22 HB3 0.25 0.07 0.17 -0.04 2.70 3.14 1b69A1 GLY 23 H -0.00 0.16 -0.83 -0.55 8.43 7.21 1b69A1 GLY 23 HA2 -0.03 0.05 0.23 -0.51 4.01 3.75 1b69A1 GLY 23 HA3 0.11 0.13 0.48 -0.51 4.01 4.21 1b69A1 ARG 24 H -0.33 -0.07 -0.94 -0.55 8.46 6.57 1b69A1 ARG 24 HA -0.78 0.07 0.55 -0.75 4.34 3.43 1b69A1 ARG 24 HB2 -1.34 0.22 0.17 -0.04 1.90 0.91 1b69A1 ARG 24 HB3 -2.77 0.01 0.06 -0.04 1.80 -0.94 1b69A1 ARG 24 HG2 -0.33 -0.25 -0.03 -0.04 1.67 1.03 1b69A1 ARG 24 HG3 -0.21 0.12 -0.22 -0.04 1.67 1.32 1b69A1 ARG 24 HD2 -0.10 -0.05 -0.02 -0.04 3.22 3.01 1b69A1 ARG 24 HD3 -0.34 0.03 -0.01 -0.04 3.22 2.86 1b69A1 TYR 25 H -0.32 0.30 0.28 -0.55 8.29 7.99 1b69A1 TYR 25 HA -0.07 0.16 0.70 -0.75 4.56 4.60 1b69A1 TYR 25 HB2 -0.06 -0.08 -0.08 -0.04 3.06 2.80 1b69A1 TYR 25 HB3 -0.04 0.02 0.02 -0.04 2.98 2.93 1b69A1 TYR 25 HD2 0.01 0.05 -0.29 -0.04 7.15 6.89 1b69A1 TYR 25 HE2 0.05 -0.08 0.02 -0.04 6.85 6.80 1b69A1 LEU 26 H 0.09 0.65 0.22 -0.55 8.37 8.79 1b69A1 LEU 26 HA -0.20 0.28 0.84 -0.75 4.35 4.51 1b69A1 LEU 26 HB2 -0.14 0.00 -0.17 -0.04 1.64 1.29 1b69A1 LEU 26 HB3 -0.07 -0.07 -0.20 -0.04 1.64 1.27 1b69A1 LEU 26 HG -0.29 0.00 -0.43 -0.04 1.64 0.88 1b69A1 LEU 26 HD13 -0.71 -0.00 -0.11 -0.04 0.93 0.06 1b69A1 LEU 26 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 1b69A1 TYR 27 H -0.08 0.47 0.20 -0.55 8.29 8.32 1b69A1 TYR 27 HA -0.10 0.32 1.03 -0.75 4.56 5.06 1b69A1 TYR 27 HB2 -0.06 -0.08 -0.06 -0.04 3.06 2.82 1b69A1 TYR 27 HB3 -0.05 -0.03 0.14 -0.04 2.98 3.00 1b69A1 TYR 27 HD2 0.00 -0.00 -0.31 -0.04 7.15 6.80 1b69A1 TYR 27 HE2 -0.24 -0.00 -0.12 -0.04 6.85 6.45 1b69A1 LYS 28 H -0.33 0.40 0.18 -0.55 8.42 8.11 1b69A1 LYS 28 HA -0.58 0.37 0.90 -0.75 4.32 4.26 1b69A1 LYS 28 HB2 -0.50 -0.03 0.01 -0.04 1.87 1.31 1b69A1 LYS 28 HB3 -0.33 -0.01 0.03 -0.04 1.79 1.44 1b69A1 LYS 28 HG2 -0.43 -0.10 -0.03 -0.04 1.46 0.86 1b69A1 LYS 28 HG3 -1.03 -0.01 -0.11 -0.04 1.46 0.27 1b69A1 LYS 28 HD2 -0.28 0.01 -0.07 -0.04 1.69 1.31 1b69A1 LYS 28 HD3 -0.20 -0.02 -0.08 -0.04 1.68 1.35 1b69A1 LYS 28 HE2 -0.03 -0.02 -0.13 -0.04 2.99 2.77 1b69A1 LYS 28 HE3 -0.05 -0.01 -0.10 -0.04 2.99 2.80 1b69A1 TYR 29 H -0.60 0.27 0.27 -0.55 8.29 7.69 1b69A1 TYR 29 HA -0.26 0.07 0.66 -0.75 4.56 4.28 1b69A1 TYR 29 HB2 -0.13 0.04 -0.04 -0.04 3.06 2.89 1b69A1 TYR 29 HB3 -0.86 0.07 -0.34 -0.04 2.98 1.81 1b69A1 TYR 29 HD2 -0.28 0.11 -0.38 -0.04 7.15 6.55 1b69A1 TYR 29 HE2 0.05 -0.02 -0.12 -0.04 6.85 6.72 1b69A1 ILE 30 H -0.02 0.16 0.08 -0.55 8.25 7.92 1b69A1 ILE 30 HA -0.11 -0.01 0.38 -0.75 4.18 3.68 1b69A1 ILE 30 HB 0.01 0.04 0.10 -0.04 1.89 2.00 1b69A1 ILE 30 HG12 -0.05 -0.06 0.07 -0.04 1.49 1.40 1b69A1 ILE 30 HG13 -0.02 0.05 0.00 -0.04 1.21 1.20 1b69A1 ILE 30 HG23 -0.00 0.04 -0.14 -0.04 0.93 0.78 1b69A1 ILE 30 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 1b69A1 ASP 31 H -0.05 0.21 0.15 -0.55 8.40 8.17 1b69A1 ASP 31 HA 0.24 0.21 0.52 -0.75 4.63 4.85 1b69A1 ASP 31 HB2 0.33 -0.06 0.11 -0.04 2.71 3.06 1b69A1 ASP 31 HB3 0.27 0.11 0.10 -0.04 2.70 3.14 1b69A1 SER 32 H 0.12 0.22 0.13 -0.55 8.46 8.38 1b69A1 SER 32 HA -0.02 0.12 0.35 -0.75 4.49 4.18 1b69A1 SER 32 HB2 -0.16 -0.00 0.08 -0.04 3.95 3.83 1b69A1 SER 32 HB3 -0.15 0.03 0.17 -0.04 3.93 3.94 1b69A1 PHE 33 H 0.20 -0.10 -1.18 -0.55 8.34 6.71 1b69A1 PHE 33 HA 0.01 0.20 0.74 -0.75 4.62 4.81 1b69A1 PHE 33 HB2 -0.00 -0.07 0.02 -0.04 3.15 3.05 1b69A1 PHE 33 HB3 -0.00 0.04 -0.06 -0.04 3.06 3.00 1b69A1 PHE 33 HD2 0.02 -0.04 -0.03 -0.04 7.28 7.19 1b69A1 PHE 33 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 1b69A1 PHE 33 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 1b69A1 GLY 34 H 0.11 0.17 0.01 -0.55 8.43 8.17 1b69A1 GLY 34 HA2 0.03 0.01 0.24 -0.51 4.01 3.78 1b69A1 GLY 34 HA3 0.05 0.19 0.74 -0.51 4.01 4.48 1b69A1 GLU 35 H 0.06 -0.05 0.03 -0.55 8.60 8.10 1b69A1 GLU 35 HA 0.00 0.22 0.83 -0.75 4.29 4.58 1b69A1 GLU 35 HB2 -0.02 0.07 0.02 -0.04 2.09 2.11 1b69A1 GLU 35 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 1b69A1 GLU 35 HG2 0.08 0.09 -0.69 -0.04 2.34 1.77 1b69A1 GLU 35 HG3 0.09 -0.14 -0.09 -0.04 2.34 2.15 1b69A1 PRO 36 HA -0.18 -0.02 0.18 -0.51 4.44 3.91 1b69A1 PRO 36 HB2 0.02 0.02 -0.07 -0.04 2.28 2.21 1b69A1 PRO 36 HB3 -0.13 -0.01 -0.01 -0.04 2.02 1.83 1b69A1 PRO 36 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 1b69A1 PRO 36 HG3 -0.05 0.03 0.01 -0.04 2.03 1.98 1b69A1 PRO 36 HD2 -0.01 0.13 0.17 -0.04 3.68 3.93 1b69A1 PRO 36 HD3 -0.02 0.17 0.05 -0.04 3.65 3.81 1b69A1 GLN 37 H -0.48 0.09 0.20 -0.55 8.47 7.73 1b69A1 GLN 37 HA -0.11 0.15 0.92 -0.75 4.36 4.57 1b69A1 GLN 37 HB2 -0.52 0.03 0.05 -0.04 2.15 1.67 1b69A1 GLN 37 HB3 -1.64 0.02 0.18 -0.04 2.02 0.54 1b69A1 GLN 37 HG2 -0.00 -0.00 -0.13 -0.04 2.40 2.23 1b69A1 GLN 37 HG3 -0.05 -0.03 0.08 -0.04 2.39 2.35 1b69A1 GLN 37 HE21 -0.09 0.08 0.06 -0.04 6.97 6.98 1b69A1 GLN 37 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.62 1b69A1 PHE 38 H 0.17 0.17 0.13 -0.55 8.34 8.26 1b69A1 PHE 38 HA -0.20 0.13 0.73 -0.75 4.62 4.53 1b69A1 PHE 38 HB2 -0.00 0.01 0.10 -0.04 3.15 3.21 1b69A1 PHE 38 HB3 -0.11 -0.01 -0.13 -0.04 3.06 2.76 1b69A1 PHE 38 HD2 -0.25 -0.02 -0.19 -0.04 7.28 6.78 1b69A1 PHE 38 HE2 -0.04 -0.00 -0.11 -0.04 7.38 7.18 1b69A1 PHE 38 HZ -0.03 0.01 -0.08 -0.04 7.32 7.17 1b69A1 VAL 39 H -0.21 0.23 0.13 -0.55 8.24 7.84 1b69A1 VAL 39 HA 0.11 0.14 0.88 -0.75 4.13 4.51 1b69A1 VAL 39 HB 0.20 -0.02 0.18 -0.04 2.12 2.45 1b69A1 VAL 39 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 1b69A1 VAL 39 HG23 0.30 0.00 -0.25 -0.04 0.95 0.96 1b69A1 TYR 40 H 0.22 0.16 0.12 -0.55 8.29 8.24 1b69A1 TYR 40 HA -0.01 0.30 0.89 -0.75 4.56 4.98 1b69A1 TYR 40 HB2 0.01 -0.01 0.06 -0.04 3.06 3.09 1b69A1 TYR 40 HB3 -0.11 0.00 0.04 -0.04 2.98 2.87 1b69A1 TYR 40 HD2 -0.03 0.04 -0.05 -0.04 7.15 7.07 1b69A1 TYR 40 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.76 1b69A1 SER 41 H -0.06 0.41 0.26 -0.55 8.46 8.53 1b69A1 SER 41 HA 0.06 0.10 0.39 -0.75 4.49 4.28 1b69A1 SER 41 HB2 0.08 0.24 0.07 -0.04 3.95 4.30 1b69A1 SER 41 HB3 0.08 -0.04 -0.27 -0.04 3.93 3.66 1b69A1 TRP 42 H 0.27 0.12 0.18 -0.55 7.97 7.99 1b69A1 TRP 42 HA 0.04 0.11 0.97 -0.75 4.62 4.99 1b69A1 TRP 42 HB2 0.06 0.02 0.10 -0.04 3.23 3.36 1b69A1 TRP 42 HB3 0.04 0.06 0.07 -0.04 3.23 3.36 1b69A1 TRP 42 HD1 0.05 0.09 -0.10 -0.04 7.22 7.22 1b69A1 TRP 42 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.13 1b69A1 TRP 42 HE3 -0.06 -0.01 0.03 -0.04 7.59 7.51 1b69A1 TRP 42 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 1b69A1 TRP 42 HZ3 -0.05 0.10 -0.05 -0.04 7.13 7.09 1b69A1 TRP 42 HH2 -0.01 0.11 0.08 -0.04 7.19 7.32 1b69A1 LYS 43 H 0.30 0.02 0.15 -0.55 8.42 8.34 1b69A1 LYS 43 HA 0.28 0.14 0.82 -0.75 4.32 4.80 1b69A1 LYS 43 HB2 0.13 -0.05 -0.03 -0.04 1.87 1.88 1b69A1 LYS 43 HB3 0.11 0.04 0.06 -0.04 1.79 1.96 1b69A1 LYS 43 HG2 0.13 0.10 -0.20 -0.04 1.46 1.45 1b69A1 LYS 43 HG3 0.22 -0.09 -0.09 -0.04 1.46 1.46 1b69A1 LYS 43 HD2 0.09 0.02 -0.20 -0.04 1.69 1.56 1b69A1 LYS 43 HD3 0.12 0.16 -0.06 -0.04 1.68 1.85 1b69A1 LYS 43 HE2 0.07 -0.17 -0.12 -0.04 2.99 2.73 1b69A1 LYS 43 HE3 0.07 -0.02 -0.09 -0.04 2.99 2.90 1b69A1 LEU 44 H 0.19 0.21 0.23 -0.55 8.37 8.46 1b69A1 LEU 44 HA -0.33 0.07 0.49 -0.75 4.35 3.82 1b69A1 LEU 44 HB2 -0.78 0.06 0.11 -0.04 1.64 0.98 1b69A1 LEU 44 HB3 -0.12 -0.02 0.15 -0.04 1.64 1.60 1b69A1 LEU 44 HG -0.19 0.00 -0.14 -0.04 1.64 1.27 1b69A1 LEU 44 HD13 -0.49 -0.00 0.05 -0.04 0.93 0.44 1b69A1 LEU 44 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.64 1b69A1 VAL 45 H 0.01 0.09 0.04 -0.55 8.24 7.84 1b69A1 VAL 45 HA -0.03 0.14 0.76 -0.75 4.13 4.25 1b69A1 VAL 45 HB -0.02 0.08 0.04 -0.04 2.12 2.18 1b69A1 VAL 45 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.66 1b69A1 VAL 45 HG23 0.00 0.00 -0.12 -0.04 0.95 0.79 1b69A1 ALA 46 H -0.00 0.20 0.09 -0.55 8.40 8.14 1b69A1 ALA 46 HA 0.03 0.09 0.46 -0.75 4.34 4.16 1b69A1 ALA 46 HB3 0.01 0.01 0.21 -0.04 1.41 1.60 1b69A1 THR 47 H 0.03 0.50 0.31 -0.55 8.28 8.58 1b69A1 THR 47 HA 0.02 0.16 0.67 -0.75 4.39 4.48 1b69A1 THR 47 HB 0.02 -0.08 -0.08 -0.04 4.32 4.13 1b69A1 THR 47 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1b69A1 ASP 48 H 0.05 -0.00 0.27 -0.55 8.40 8.17 1b69A1 ASP 48 HA 0.05 0.11 0.45 -0.75 4.63 4.48 1b69A1 ASP 48 HB2 0.11 -0.09 0.27 -0.04 2.71 2.96 1b69A1 ASP 48 HB3 0.11 -0.01 0.28 -0.04 2.70 3.04 1b69A1 ARG 49 H 0.06 0.07 0.13 -0.55 8.46 8.18 1b69A1 ARG 49 HA 0.03 0.23 0.75 -0.75 4.34 4.59 1b69A1 ARG 49 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 1b69A1 ARG 49 HB3 -0.01 -0.12 0.13 -0.04 1.80 1.76 1b69A1 ARG 49 HG2 0.02 0.01 -0.42 -0.04 1.67 1.24 1b69A1 ARG 49 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.58 1b69A1 ARG 49 HD2 0.00 -0.05 0.05 -0.04 3.22 3.18 1b69A1 ARG 49 HD3 0.01 0.18 0.02 -0.04 3.22 3.39 1b69A1 VAL 50 H -0.04 0.21 0.04 -0.55 8.24 7.90 1b69A1 VAL 50 HA -0.12 0.13 0.59 -0.75 4.13 3.98 1b69A1 VAL 50 HB -0.26 0.07 -0.12 -0.04 2.12 1.77 1b69A1 VAL 50 HG13 0.12 -0.02 -0.27 -0.04 0.97 0.77 1b69A1 VAL 50 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.74 1b69A1 PRO 51 HA -0.16 -0.04 0.38 -0.51 4.44 4.11 1b69A1 PRO 51 HB2 -0.41 0.05 0.04 -0.04 2.28 1.91 1b69A1 PRO 51 HB3 -0.21 0.05 0.10 -0.04 2.02 1.91 1b69A1 PRO 51 HG2 -0.53 0.07 0.07 -0.04 2.03 1.60 1b69A1 PRO 51 HG3 -0.21 0.04 0.08 -0.04 2.03 1.89 1b69A1 PRO 51 HD2 -0.69 0.10 0.16 -0.04 3.68 3.21 1b69A1 PRO 51 HD3 -0.20 0.10 0.09 -0.04 3.65 3.59 1b69A1 ALA 52 H -0.11 0.04 0.21 -0.55 8.40 7.99 1b69A1 ALA 52 HA -0.09 0.06 0.44 -0.75 4.34 4.00 1b69A1 ALA 52 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 1b69A1 GLY 53 H -0.06 0.14 0.17 -0.55 8.43 8.13 1b69A1 GLY 53 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 1b69A1 GLY 53 HA3 -0.07 0.15 0.68 -0.51 4.01 4.27 1b69A1 LYS 54 H -0.15 0.36 -0.37 -0.55 8.42 7.70 1b69A1 LYS 54 HA -0.04 0.07 0.59 -0.75 4.32 4.18 1b69A1 LYS 54 HB2 -0.37 0.21 -0.09 -0.04 1.87 1.58 1b69A1 LYS 54 HB3 -0.33 -0.02 -0.10 -0.04 1.79 1.29 1b69A1 LYS 54 HG2 -1.26 -0.05 -0.04 -0.04 1.46 0.06 1b69A1 LYS 54 HG3 -0.35 -0.05 -0.03 -0.04 1.46 0.99 1b69A1 LYS 54 HD2 -0.16 -0.02 -0.49 -0.04 1.69 0.97 1b69A1 LYS 54 HD3 -0.30 0.30 -0.30 -0.04 1.68 1.35 1b69A1 LYS 54 HE2 -0.55 -0.04 -0.04 -0.04 2.99 2.32 1b69A1 LYS 54 HE3 -0.17 -0.04 -0.06 -0.04 2.99 2.68 1b69A1 ARG 55 H 0.10 0.10 0.10 -0.55 8.46 8.21 1b69A1 ARG 55 HA 0.03 0.05 0.57 -0.75 4.34 4.23 1b69A1 ARG 55 HB2 0.11 -0.02 0.11 -0.04 1.90 2.06 1b69A1 ARG 55 HB3 0.06 0.04 0.06 -0.04 1.80 1.92 1b69A1 ARG 55 HG2 0.04 0.03 -0.05 -0.04 1.67 1.66 1b69A1 ARG 55 HG3 0.08 -0.02 0.07 -0.04 1.67 1.75 1b69A1 ARG 55 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1b69A1 ARG 55 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 1b69A1 ASP 56 H 0.03 0.09 0.15 -0.55 8.40 8.12 1b69A1 ASP 56 HA 0.06 0.02 0.30 -0.75 4.63 4.26 1b69A1 ASP 56 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.70 1b69A1 ASP 56 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1b69A1 ALA 57 H 0.09 0.21 0.17 -0.55 8.40 8.32 1b69A1 ALA 57 HA 0.08 0.05 0.46 -0.75 4.34 4.18 1b69A1 ALA 57 HB3 0.14 0.02 -0.02 -0.04 1.41 1.51 1b69A1 ILE 58 H 0.06 0.13 0.10 -0.55 8.25 7.99 1b69A1 ILE 58 HA 0.05 0.09 0.46 -0.75 4.18 4.03 1b69A1 ILE 58 HB 0.02 -0.07 0.13 -0.04 1.89 1.94 1b69A1 ILE 58 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.46 1b69A1 ILE 58 HG13 0.03 0.06 -0.42 -0.04 1.21 0.84 1b69A1 ILE 58 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 1b69A1 ILE 58 HD13 0.02 0.01 -0.18 -0.04 0.88 0.68 1b69A1 SER 59 H 0.03 0.08 0.10 -0.55 8.46 8.12 1b69A1 SER 59 HA 0.07 0.23 0.49 -0.75 4.49 4.53 1b69A1 SER 59 HB2 0.01 0.07 -0.89 -0.04 3.95 3.10 1b69A1 SER 59 HB3 0.02 0.01 -0.40 -0.04 3.93 3.53 1b69A1 LEU 60 H 0.03 0.47 0.18 -0.55 8.37 8.51 1b69A1 LEU 60 HA 0.00 0.09 0.27 -0.75 4.35 3.95 1b69A1 LEU 60 HB2 0.01 0.02 0.00 -0.04 1.64 1.64 1b69A1 LEU 60 HB3 -0.11 0.03 -0.02 -0.04 1.64 1.49 1b69A1 LEU 60 HG 0.01 0.00 -0.07 -0.04 1.64 1.54 1b69A1 LEU 60 HD13 0.06 0.01 -0.28 -0.04 0.93 0.67 1b69A1 LEU 60 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.51 1b69A1 ARG 61 H -0.08 0.23 -0.49 -0.55 8.46 7.57 1b69A1 ARG 61 HA -0.14 0.06 0.38 -0.75 4.34 3.89 1b69A1 ARG 61 HB2 -0.07 -0.09 0.13 -0.04 1.90 1.83 1b69A1 ARG 61 HB3 -0.08 0.01 0.04 -0.04 1.80 1.73 1b69A1 ARG 61 HG2 -0.15 -0.07 0.08 -0.04 1.67 1.50 1b69A1 ARG 61 HG3 -0.10 0.05 0.10 -0.04 1.67 1.68 1b69A1 ARG 61 HD2 -0.09 -0.01 0.03 -0.04 3.22 3.11 1b69A1 ARG 61 HD3 -0.12 -0.00 0.05 -0.04 3.22 3.10 1b69A1 GLU 62 H -0.03 0.65 -0.25 -0.55 8.60 8.42 1b69A1 GLU 62 HA -0.03 0.09 0.51 -0.75 4.29 4.10 1b69A1 GLU 62 HB2 -0.00 0.09 0.09 -0.04 2.09 2.23 1b69A1 GLU 62 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 1b69A1 GLU 62 HG2 -0.02 -0.11 0.03 -0.04 2.34 2.21 1b69A1 GLU 62 HG3 0.00 -0.07 0.09 -0.04 2.34 2.32 1b69A1 LYS 63 H -0.03 0.26 -0.24 -0.55 8.42 7.86 1b69A1 LYS 63 HA -0.00 0.07 0.42 -0.75 4.32 4.05 1b69A1 LYS 63 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 1b69A1 LYS 63 HB3 0.03 0.02 -0.00 -0.04 1.79 1.80 1b69A1 LYS 63 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 1b69A1 LYS 63 HG3 0.02 0.01 -0.17 -0.04 1.46 1.28 1b69A1 LYS 63 HD2 0.06 0.05 -0.04 -0.04 1.69 1.72 1b69A1 LYS 63 HD3 0.07 -0.00 -0.00 -0.04 1.68 1.70 1b69A1 LYS 63 HE2 0.06 -0.09 -0.02 -0.04 2.99 2.90 1b69A1 LYS 63 HE3 0.08 0.04 -0.04 -0.04 2.99 3.03 1b69A1 ILE 64 H -0.12 0.73 0.03 -0.55 8.25 8.34 1b69A1 ILE 64 HA -0.20 0.02 0.30 -0.75 4.18 3.54 1b69A1 ILE 64 HB -0.25 0.04 0.10 -0.04 1.89 1.75 1b69A1 ILE 64 HG12 -1.12 0.02 -0.03 -0.04 1.49 0.31 1b69A1 ILE 64 HG13 -0.49 -0.01 -0.00 -0.04 1.21 0.67 1b69A1 ILE 64 HG23 -0.27 0.00 -0.16 -0.04 0.93 0.46 1b69A1 ILE 64 HD13 -0.67 -0.01 -0.09 -0.04 0.88 0.06 1b69A1 ALA 65 H -0.10 0.34 -0.56 -0.55 8.40 7.53 1b69A1 ALA 65 HA -0.07 -0.01 0.34 -0.75 4.34 3.84 1b69A1 ALA 65 HB3 -0.05 0.07 0.11 -0.04 1.41 1.50 1b69A1 GLU 66 H -0.04 0.46 -0.38 -0.55 8.60 8.09 1b69A1 GLU 66 HA -0.02 0.01 0.50 -0.75 4.29 4.02 1b69A1 GLU 66 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 1b69A1 GLU 66 HB3 0.00 -0.00 -0.00 -0.04 1.99 1.95 1b69A1 GLU 66 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 1b69A1 GLU 66 HG3 -0.01 0.20 0.13 -0.04 2.34 2.62 1b69A1 LEU 67 H -0.06 0.38 -0.13 -0.55 8.37 8.01 1b69A1 LEU 67 HA -0.04 0.04 0.29 -0.75 4.35 3.89 1b69A1 LEU 67 HB2 -0.20 0.06 0.00 -0.04 1.64 1.46 1b69A1 LEU 67 HB3 -0.27 -0.05 -0.01 -0.04 1.64 1.27 1b69A1 LEU 67 HG -0.07 0.19 -0.05 -0.04 1.64 1.67 1b69A1 LEU 67 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.57 1b69A1 LEU 67 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 1b69A1 GLN 68 H -0.08 0.39 -0.38 -0.55 8.47 7.85 1b69A1 GLN 68 HA -0.05 0.04 0.49 -0.75 4.36 4.08 1b69A1 GLN 68 HB2 -0.06 0.05 0.09 -0.04 2.15 2.18 1b69A1 GLN 68 HB3 -0.05 -0.05 -0.01 -0.04 2.02 1.86 1b69A1 GLN 68 HG2 -0.07 -0.02 -0.05 -0.04 2.40 2.22 1b69A1 GLN 68 HG3 -0.11 0.11 -0.08 -0.04 2.39 2.27 1b69A1 GLN 68 HE21 -0.14 -0.02 -0.12 -0.04 6.97 6.65 1b69A1 GLN 68 HE22 -0.09 -0.05 -0.07 -0.04 7.69 7.44 1b69A1 LYS 69 H -0.03 0.35 -0.22 -0.55 8.42 7.96 1b69A1 LYS 69 HA -0.02 0.02 0.51 -0.75 4.32 4.08 1b69A1 LYS 69 HB2 -0.02 0.12 0.29 -0.04 1.87 2.22 1b69A1 LYS 69 HB3 -0.01 -0.11 0.15 -0.04 1.79 1.78 1b69A1 LYS 69 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1b69A1 LYS 69 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 1b69A1 LYS 69 HD2 -0.02 0.10 -0.03 -0.04 1.69 1.70 1b69A1 LYS 69 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1b69A1 LYS 69 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1b69A1 LYS 69 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1b69A1 ASP 70 H -0.00 0.04 0.14 -0.55 8.40 8.03 1b69A1 ASP 70 HA 0.01 0.17 0.56 -0.75 4.63 4.61 1b69A1 ASP 70 HB2 0.00 0.08 -0.27 -0.04 2.71 2.49 1b69A1 ASP 70 HB3 0.01 -0.12 -0.01 -0.04 2.70 2.54 1b69A1 ILE 71 H 0.01 0.01 0.12 -0.55 8.25 7.84 1b69A1 ILE 71 HA 0.02 0.22 0.49 -0.75 4.18 4.16 1b69A1 ILE 71 HB 0.02 0.09 -0.26 -0.04 1.89 1.70 1b69A1 ILE 71 HG12 0.02 -0.04 0.05 -0.04 1.49 1.48 1b69A1 ILE 71 HG13 0.03 0.05 0.07 -0.04 1.21 1.31 1b69A1 ILE 71 HG23 0.01 -0.01 0.02 -0.04 0.93 0.90 1b69A1 ILE 71 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85