============================================================================= 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 17 0.840 14.693 24.687 22.317 -99.200 -91.000 TYR 23 0.840 14.172 30.590 22.257 -99.200 -91.000 TYR 27 0.840 7.589 27.272 30.411 -99.200 -91.000 PHE 30 1.000 3.695 24.133 23.623 -99.200 -91.000 TYR 45 0.840 9.067 15.543 29.545 -99.200 -91.000 TRP 53 1.040 17.589 19.451 15.711 -99.200 -91.000 TRP6 53 1.020 15.728 19.415 14.272 -99.200 -91.000 PHE 76 1.000 29.477 -20.228 15.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uujC1 VAL 2 HA 0.01 -0.06 0.18 -0.75 4.13 3.51 1uujC1 VAL 2 HB 0.01 -0.02 -0.04 -0.04 2.12 2.03 1uujC1 VAL 2 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 1uujC1 VAL 2 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1uujC1 LEU 3 H 0.02 0.10 0.06 -0.55 8.37 8.00 1uujC1 LEU 3 HA 0.02 0.01 0.39 -0.75 4.35 4.01 1uujC1 LEU 3 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 1uujC1 LEU 3 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.54 1uujC1 LEU 3 HG 0.02 0.01 0.02 -0.04 1.64 1.65 1uujC1 LEU 3 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 1uujC1 LEU 3 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1uujC1 SER 4 H 0.02 0.12 0.25 -0.55 8.46 8.30 1uujC1 SER 4 HA 0.01 0.17 0.48 -0.75 4.49 4.40 1uujC1 SER 4 HB2 0.01 -0.10 0.19 -0.04 3.95 4.02 1uujC1 SER 4 HB3 0.01 0.19 0.18 -0.04 3.93 4.27 1uujC1 GLN 5 H 0.01 0.19 0.19 -0.55 8.47 8.32 1uujC1 GLN 5 HA 0.01 0.17 0.50 -0.75 4.36 4.29 1uujC1 GLN 5 HB2 0.01 0.06 0.16 -0.04 2.15 2.33 1uujC1 GLN 5 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 1uujC1 GLN 5 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1uujC1 GLN 5 HG3 0.00 -0.00 -0.06 -0.04 2.39 2.29 1uujC1 GLN 5 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1uujC1 GLN 5 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 1uujC1 ARG 6 H 0.02 0.09 -0.06 -0.55 8.46 7.96 1uujC1 ARG 6 HA 0.03 0.13 0.41 -0.75 4.34 4.16 1uujC1 ARG 6 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 1uujC1 ARG 6 HB3 0.03 -0.05 0.06 -0.04 1.80 1.80 1uujC1 ARG 6 HG2 0.04 -0.00 -0.20 -0.04 1.67 1.47 1uujC1 ARG 6 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 1uujC1 ARG 6 HD2 0.03 0.03 -0.04 -0.04 3.22 3.20 1uujC1 ARG 6 HD3 0.02 0.02 -0.00 -0.04 3.22 3.22 1uujC1 GLN 7 H 0.03 0.05 -0.26 -0.55 8.47 7.75 1uujC1 GLN 7 HA 0.05 0.08 0.33 -0.75 4.36 4.07 1uujC1 GLN 7 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 1uujC1 GLN 7 HB3 0.04 0.06 0.01 -0.04 2.02 2.09 1uujC1 GLN 7 HG2 0.03 0.06 0.02 -0.04 2.40 2.47 1uujC1 GLN 7 HG3 0.03 -0.08 0.02 -0.04 2.39 2.32 1uujC1 GLN 7 HE21 0.02 0.08 0.01 -0.04 6.97 7.03 1uujC1 GLN 7 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1uujC1 ARG 8 H 0.03 0.60 -0.26 -0.55 8.46 8.28 1uujC1 ARG 8 HA 0.04 0.02 0.47 -0.75 4.34 4.11 1uujC1 ARG 8 HB2 0.02 0.05 0.04 -0.04 1.90 1.97 1uujC1 ARG 8 HB3 0.02 0.12 0.15 -0.04 1.80 2.05 1uujC1 ARG 8 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 1uujC1 ARG 8 HG3 0.02 -0.01 -0.36 -0.04 1.67 1.29 1uujC1 ARG 8 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1uujC1 ARG 8 HD3 0.04 -0.08 0.06 -0.04 3.22 3.20 1uujC1 ASP 9 H 0.02 0.51 -0.21 -0.55 8.40 8.17 1uujC1 ASP 9 HA -0.01 0.06 0.47 -0.75 4.63 4.40 1uujC1 ASP 9 HB2 0.02 0.13 0.23 -0.04 2.71 3.05 1uujC1 ASP 9 HB3 -0.00 -0.05 0.01 -0.04 2.70 2.61 1uujC1 GLU 10 H 0.06 0.38 -0.26 -0.55 8.60 8.23 1uujC1 GLU 10 HA 0.13 0.02 0.32 -0.75 4.29 4.00 1uujC1 GLU 10 HB2 0.11 0.12 0.16 -0.04 2.09 2.44 1uujC1 GLU 10 HB3 0.23 -0.03 -0.01 -0.04 1.99 2.13 1uujC1 GLU 10 HG2 0.20 -0.04 0.00 -0.04 2.34 2.46 1uujC1 GLU 10 HG3 0.09 0.29 0.02 -0.04 2.34 2.70 1uujC1 LEU 11 H 0.07 0.53 -0.11 -0.55 8.37 8.32 1uujC1 LEU 11 HA 0.09 0.01 0.54 -0.75 4.35 4.24 1uujC1 LEU 11 HB2 0.06 0.00 0.12 -0.04 1.64 1.78 1uujC1 LEU 11 HB3 0.06 0.11 0.18 -0.04 1.64 1.94 1uujC1 LEU 11 HG 0.05 0.00 -0.27 -0.04 1.64 1.38 1uujC1 LEU 11 HD13 0.05 -0.02 0.03 -0.04 0.93 0.94 1uujC1 LEU 11 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1uujC1 ASN 12 H 0.05 0.71 -0.11 -0.55 8.53 8.64 1uujC1 ASN 12 HA 0.22 -0.01 0.52 -0.75 4.76 4.73 1uujC1 ASN 12 HB2 0.01 0.13 0.18 -0.04 2.88 3.16 1uujC1 ASN 12 HB3 0.07 -0.04 0.02 -0.04 2.79 2.80 1uujC1 ASN 12 HD21 0.06 -0.04 -0.02 -0.04 7.03 6.98 1uujC1 ASN 12 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 1uujC1 ARG 13 H -0.11 0.61 -0.13 -0.55 8.46 8.28 1uujC1 ARG 13 HA -0.13 0.02 0.46 -0.75 4.34 3.94 1uujC1 ARG 13 HB2 -0.96 0.08 0.16 -0.04 1.90 1.13 1uujC1 ARG 13 HB3 -1.17 -0.06 0.04 -0.04 1.80 0.58 1uujC1 ARG 13 HG2 -0.21 -0.00 0.02 -0.04 1.67 1.44 1uujC1 ARG 13 HG3 -0.19 0.23 0.10 -0.04 1.67 1.77 1uujC1 ARG 13 HD2 -0.13 -0.05 -0.09 -0.04 3.22 2.90 1uujC1 ARG 13 HD3 -0.18 -0.06 -0.01 -0.04 3.22 2.93 1uujC1 ALA 14 H -0.03 0.53 -0.22 -0.55 8.40 8.14 1uujC1 ALA 14 HA 0.23 0.02 0.48 -0.75 4.34 4.31 1uujC1 ALA 14 HB3 0.19 0.01 0.13 -0.04 1.41 1.70 1uujC1 ILE 15 H 0.08 0.60 -0.14 -0.55 8.25 8.24 1uujC1 ILE 15 HA 0.02 -0.03 0.44 -0.75 4.18 3.85 1uujC1 ILE 15 HB 0.06 0.19 0.21 -0.04 1.89 2.31 1uujC1 ILE 15 HG12 -0.13 -0.06 0.02 -0.04 1.49 1.27 1uujC1 ILE 15 HG13 -0.01 0.10 0.06 -0.04 1.21 1.32 1uujC1 ILE 15 HG23 -0.39 -0.02 -0.12 -0.04 0.93 0.36 1uujC1 ILE 15 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.71 1uujC1 ALA 16 H 0.26 0.71 -0.04 -0.55 8.40 8.78 1uujC1 ALA 16 HA 0.44 -0.03 0.39 -0.75 4.34 4.39 1uujC1 ALA 16 HB3 0.32 0.04 0.07 -0.04 1.41 1.80 1uujC1 ASP 17 H 0.13 0.65 -0.17 -0.55 8.40 8.47 1uujC1 ASP 17 HA 0.00 0.02 0.39 -0.75 4.63 4.28 1uujC1 ASP 17 HB2 0.14 0.14 0.06 -0.04 2.71 3.00 1uujC1 ASP 17 HB3 0.14 0.09 -0.06 -0.04 2.70 2.84 1uujC1 TYR 18 H 0.21 0.52 -0.24 -0.55 8.29 8.23 1uujC1 TYR 18 HA 0.02 -0.05 0.45 -0.75 4.56 4.23 1uujC1 TYR 18 HB2 0.01 -0.07 0.15 -0.04 3.06 3.11 1uujC1 TYR 18 HB3 -0.01 0.19 0.21 -0.04 2.98 3.33 1uujC1 TYR 18 HD2 -0.02 -0.03 -0.09 -0.04 7.15 6.96 1uujC1 TYR 18 HE2 -0.09 -0.00 -0.05 -0.04 6.85 6.67 1uujC1 LEU 19 H 0.18 0.55 -0.16 -0.55 8.37 8.39 1uujC1 LEU 19 HA 0.20 -0.02 0.38 -0.75 4.35 4.16 1uujC1 LEU 19 HB2 0.25 0.16 0.19 -0.04 1.64 2.20 1uujC1 LEU 19 HB3 0.21 -0.02 0.03 -0.04 1.64 1.82 1uujC1 LEU 19 HG 0.11 0.26 0.04 -0.04 1.64 2.01 1uujC1 LEU 19 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 1uujC1 LEU 19 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 1uujC1 ARG 20 H -0.19 0.62 -0.07 -0.55 8.46 8.27 1uujC1 ARG 20 HA -0.33 -0.04 0.26 -0.75 4.34 3.47 1uujC1 ARG 20 HB2 -1.96 -0.00 0.06 -0.04 1.90 -0.04 1uujC1 ARG 20 HB3 -0.49 0.08 0.14 -0.04 1.80 1.48 1uujC1 ARG 20 HG2 -0.27 0.02 -0.33 -0.04 1.67 1.04 1uujC1 ARG 20 HG3 -0.45 -0.05 -0.03 -0.04 1.67 1.10 1uujC1 ARG 20 HD2 -0.14 -0.02 -0.06 -0.04 3.22 2.96 1uujC1 ARG 20 HD3 -0.39 0.00 -0.05 -0.04 3.22 2.74 1uujC1 SER 21 H -0.17 0.63 -0.12 -0.55 8.46 8.25 1uujC1 SER 21 HA -0.13 0.03 0.35 -0.75 4.49 3.98 1uujC1 SER 21 HB2 -0.07 -0.05 0.13 -0.04 3.95 3.91 1uujC1 SER 21 HB3 -0.08 0.01 0.15 -0.04 3.93 3.97 1uujC1 ASN 22 H -0.25 0.35 -0.43 -0.55 8.53 7.65 1uujC1 ASN 22 HA -0.26 0.15 0.71 -0.75 4.76 4.61 1uujC1 ASN 22 HB2 -0.50 0.22 0.12 -0.04 2.88 2.68 1uujC1 ASN 22 HB3 -0.40 -0.07 0.17 -0.04 2.79 2.45 1uujC1 ASN 22 HD21 -0.24 -0.11 0.01 -0.04 7.03 6.64 1uujC1 ASN 22 HD22 -0.78 0.35 0.18 -0.04 7.74 7.44 1uujC1 GLY 23 H -0.23 0.39 -0.23 -0.55 8.43 7.82 1uujC1 GLY 23 HA2 -0.17 0.02 0.32 -0.51 4.01 3.67 1uujC1 GLY 23 HA3 -0.30 0.10 0.49 -0.51 4.01 3.78 1uujC1 TYR 24 H -0.16 0.52 -0.08 -0.55 8.29 8.01 1uujC1 TYR 24 HA -0.01 0.08 0.72 -0.75 4.56 4.60 1uujC1 TYR 24 HB2 -0.02 0.01 0.23 -0.04 3.06 3.24 1uujC1 TYR 24 HB3 0.00 -0.11 0.14 -0.04 2.98 2.98 1uujC1 TYR 24 HD2 -0.11 -0.00 -0.01 -0.04 7.15 6.98 1uujC1 TYR 24 HE2 -0.11 -0.01 -0.02 -0.04 6.85 6.67 1uujC1 GLU 25 H 0.03 0.41 -0.08 -0.55 8.60 8.42 1uujC1 GLU 25 HA 0.12 0.11 -0.10 -0.75 4.29 3.67 1uujC1 GLU 25 HB2 0.04 0.00 0.08 -0.04 2.09 2.16 1uujC1 GLU 25 HB3 0.08 0.01 -0.02 -0.04 1.99 2.02 1uujC1 GLU 25 HG2 -0.04 0.10 -0.04 -0.04 2.34 2.32 1uujC1 GLU 25 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1uujC1 GLU 26 H 0.08 0.14 -0.01 -0.55 8.60 8.26 1uujC1 GLU 26 HA 0.07 0.12 0.52 -0.75 4.29 4.25 1uujC1 GLU 26 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 1uujC1 GLU 26 HB3 0.06 -0.00 0.04 -0.04 1.99 2.04 1uujC1 GLU 26 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 1uujC1 GLU 26 HG3 0.04 -0.00 -0.18 -0.04 2.34 2.16 1uujC1 ALA 27 H 0.11 0.10 -0.25 -0.55 8.40 7.82 1uujC1 ALA 27 HA 0.07 0.07 0.52 -0.75 4.34 4.25 1uujC1 ALA 27 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 1uujC1 TYR 28 H 0.25 0.40 -0.27 -0.55 8.29 8.11 1uujC1 TYR 28 HA 0.15 0.03 0.38 -0.75 4.56 4.37 1uujC1 TYR 28 HB2 0.08 -0.03 -0.10 -0.04 3.06 2.97 1uujC1 TYR 28 HB3 0.06 0.14 0.10 -0.04 2.98 3.24 1uujC1 TYR 28 HD2 0.08 0.03 0.03 -0.04 7.15 7.25 1uujC1 TYR 28 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.72 1uujC1 SER 29 H 0.12 0.51 -0.09 -0.55 8.46 8.45 1uujC1 SER 29 HA -0.23 0.03 0.29 -0.75 4.49 3.83 1uujC1 SER 29 HB2 0.02 0.05 0.20 -0.04 3.95 4.18 1uujC1 SER 29 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 1uujC1 VAL 30 H 0.04 0.49 -0.24 -0.55 8.24 7.98 1uujC1 VAL 30 HA -0.00 0.03 0.36 -0.75 4.13 3.77 1uujC1 VAL 30 HB 0.06 0.07 0.14 -0.04 2.12 2.35 1uujC1 VAL 30 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 1uujC1 VAL 30 HG23 0.02 0.03 0.03 -0.04 0.95 1.00 1uujC1 PHE 31 H 0.17 0.61 -0.09 -0.55 8.34 8.48 1uujC1 PHE 31 HA -0.03 -0.01 0.45 -0.75 4.62 4.28 1uujC1 PHE 31 HB2 0.00 0.06 0.13 -0.04 3.15 3.30 1uujC1 PHE 31 HB3 -0.02 0.07 0.16 -0.04 3.06 3.23 1uujC1 PHE 31 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.22 1uujC1 PHE 31 HE2 -0.01 0.10 0.02 -0.04 7.38 7.45 1uujC1 PHE 31 HZ -0.01 -0.03 0.03 -0.04 7.32 7.26 1uujC1 LYS 32 H -0.13 0.60 -0.10 -0.55 8.42 8.24 1uujC1 LYS 32 HA -0.35 -0.02 0.46 -0.75 4.32 3.66 1uujC1 LYS 32 HB2 -0.31 0.10 0.14 -0.04 1.87 1.77 1uujC1 LYS 32 HB3 -0.22 0.06 0.07 -0.04 1.79 1.66 1uujC1 LYS 32 HG2 -0.23 -0.04 0.04 -0.04 1.46 1.18 1uujC1 LYS 32 HG3 -0.58 0.05 0.05 -0.04 1.46 0.94 1uujC1 LYS 32 HD2 -0.17 0.06 0.03 -0.04 1.69 1.57 1uujC1 LYS 32 HD3 -0.41 -0.07 -0.05 -0.04 1.68 1.11 1uujC1 LYS 32 HE2 -0.81 -0.05 -0.08 -0.04 2.99 2.01 1uujC1 LYS 32 HE3 -0.32 0.05 0.01 -0.04 2.99 2.69 1uujC1 LYS 33 H -0.12 0.37 -0.25 -0.55 8.42 7.87 1uujC1 LYS 33 HA -0.09 0.03 0.46 -0.75 4.32 3.96 1uujC1 LYS 33 HB2 -0.05 0.12 0.22 -0.04 1.87 2.12 1uujC1 LYS 33 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 1uujC1 LYS 33 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 1uujC1 LYS 33 HG3 -0.07 0.07 0.06 -0.04 1.46 1.48 1uujC1 LYS 33 HD2 -0.03 0.00 0.01 -0.04 1.69 1.64 1uujC1 LYS 33 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1uujC1 LYS 33 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1uujC1 LYS 33 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1uujC1 GLU 34 H -0.07 0.54 0.03 -0.55 8.60 8.55 1uujC1 GLU 34 HA -0.04 0.02 0.39 -0.75 4.29 3.90 1uujC1 GLU 34 HB2 0.02 0.17 0.22 -0.04 2.09 2.46 1uujC1 GLU 34 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 1uujC1 GLU 34 HG2 0.01 -0.02 0.07 -0.04 2.34 2.36 1uujC1 GLU 34 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1uujC1 ALA 35 H -0.30 0.65 -0.11 -0.55 8.40 8.10 1uujC1 ALA 35 HA -0.14 0.11 0.76 -0.75 4.34 4.31 1uujC1 ALA 35 HB3 -0.59 -0.02 0.05 -0.04 1.41 0.82 1uujC1 GLU 36 H -0.16 0.23 -0.59 -0.55 8.60 7.54 1uujC1 GLU 36 HA -0.11 0.08 0.30 -0.75 4.29 3.81 1uujC1 GLU 36 HB2 -0.08 0.09 0.01 -0.04 2.09 2.07 1uujC1 GLU 36 HB3 -0.06 -0.09 0.16 -0.04 1.99 1.95 1uujC1 GLU 36 HG2 -0.06 0.00 0.04 -0.04 2.34 2.29 1uujC1 GLU 36 HG3 -0.07 0.11 -0.18 -0.04 2.34 2.16 1uujC1 LEU 37 H -0.19 0.58 0.07 -0.55 8.37 8.28 1uujC1 LEU 37 HA -0.12 0.08 0.64 -0.75 4.35 4.20 1uujC1 LEU 37 HB2 -0.33 -0.00 -0.14 -0.04 1.64 1.13 1uujC1 LEU 37 HB3 -0.24 -0.07 0.08 -0.04 1.64 1.37 1uujC1 LEU 37 HG -0.12 0.07 -0.11 -0.04 1.64 1.44 1uujC1 LEU 37 HD13 -0.12 0.01 -0.04 -0.04 0.93 0.74 1uujC1 LEU 37 HD23 -0.21 -0.04 -0.25 -0.04 0.89 0.35 1uujC1 ASP 38 H -0.06 0.18 0.11 -0.55 8.40 8.08 1uujC1 ASP 38 HA -0.05 0.16 0.47 -0.75 4.63 4.46 1uujC1 ASP 38 HB2 -0.03 -0.03 0.05 -0.04 2.71 2.66 1uujC1 ASP 38 HB3 -0.01 0.05 -0.10 -0.04 2.70 2.59 1uujC1 ASN 40 HA 0.03 0.01 0.21 -0.75 4.76 4.26 1uujC1 ASN 40 HB2 0.01 -0.03 -0.09 -0.04 2.88 2.73 1uujC1 ASN 40 HB3 0.02 -0.00 0.04 -0.04 2.79 2.81 1uujC1 ASN 40 HD21 -0.01 0.03 0.00 -0.04 7.03 7.02 1uujC1 ASN 40 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 1uujC1 GLU 41 H 0.04 0.20 0.22 -0.55 8.60 8.52 1uujC1 GLU 41 HA 0.03 0.15 0.64 -0.75 4.29 4.36 1uujC1 GLU 41 HB2 0.06 0.02 0.16 -0.04 2.09 2.28 1uujC1 GLU 41 HB3 0.04 -0.13 0.10 -0.04 1.99 1.96 1uujC1 GLU 41 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1uujC1 GLU 41 HG3 0.03 0.05 -0.07 -0.04 2.34 2.30 1uujC1 GLU 42 H 0.03 0.18 0.20 -0.55 8.60 8.46 1uujC1 GLU 42 HA 0.03 0.14 0.50 -0.75 4.29 4.21 1uujC1 GLU 42 HB2 0.02 -0.03 0.15 -0.04 2.09 2.19 1uujC1 GLU 42 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 1uujC1 GLU 42 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 1uujC1 GLU 42 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1uujC1 LEU 43 H 0.03 0.07 -0.06 -0.55 8.37 7.87 1uujC1 LEU 43 HA 0.02 0.09 0.47 -0.75 4.35 4.18 1uujC1 LEU 43 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 1uujC1 LEU 43 HB3 0.07 0.03 -0.05 -0.04 1.64 1.65 1uujC1 LEU 43 HG 0.01 0.01 0.04 -0.04 1.64 1.66 1uujC1 LEU 43 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1uujC1 LEU 43 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 1uujC1 ASP 44 H 0.10 0.18 -0.36 -0.55 8.40 7.76 1uujC1 ASP 44 HA 0.38 0.03 0.44 -0.75 4.63 4.73 1uujC1 ASP 44 HB2 0.10 0.24 0.05 -0.04 2.71 3.06 1uujC1 ASP 44 HB3 0.14 -0.01 0.05 -0.04 2.70 2.84 1uujC1 LYS 45 H 0.07 0.48 -0.46 -0.55 8.42 7.96 1uujC1 LYS 45 HA 0.07 0.05 0.56 -0.75 4.32 4.25 1uujC1 LYS 45 HB2 0.03 0.15 0.12 -0.04 1.87 2.12 1uujC1 LYS 45 HB3 0.02 -0.05 0.07 -0.04 1.79 1.80 1uujC1 LYS 45 HG2 0.04 -0.04 0.02 -0.04 1.46 1.43 1uujC1 LYS 45 HG3 0.04 0.07 0.07 -0.04 1.46 1.60 1uujC1 LYS 45 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1uujC1 LYS 45 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1uujC1 LYS 45 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1uujC1 LYS 45 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1uujC1 LYS 46 H 0.00 0.46 -0.16 -0.55 8.42 8.16 1uujC1 LYS 46 HA -0.06 0.06 0.50 -0.75 4.32 4.07 1uujC1 LYS 46 HB2 -0.14 -0.04 0.11 -0.04 1.87 1.76 1uujC1 LYS 46 HB3 -0.13 0.23 0.20 -0.04 1.79 2.05 1uujC1 LYS 46 HG2 -0.78 0.01 -0.09 -0.04 1.46 0.56 1uujC1 LYS 46 HG3 -0.68 -0.02 -0.44 -0.04 1.46 0.28 1uujC1 LYS 46 HD2 -0.20 -0.01 -0.03 -0.04 1.69 1.41 1uujC1 LYS 46 HD3 -0.17 -0.01 -0.00 -0.04 1.68 1.46 1uujC1 LYS 46 HE2 -0.12 -0.02 -0.04 -0.04 2.99 2.77 1uujC1 LYS 46 HE3 -0.30 -0.01 -0.06 -0.04 2.99 2.58 1uujC1 TYR 47 H 0.16 0.39 -0.49 -0.55 8.29 7.80 1uujC1 TYR 47 HA 0.04 0.06 0.44 -0.75 4.56 4.35 1uujC1 TYR 47 HB2 0.05 0.20 0.02 -0.04 3.06 3.30 1uujC1 TYR 47 HB3 0.07 -0.08 -0.01 -0.04 2.98 2.92 1uujC1 TYR 47 HD2 0.05 0.04 0.01 -0.04 7.15 7.21 1uujC1 TYR 47 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 1uujC1 ALA 48 H 0.08 0.44 -0.44 -0.55 8.40 7.93 1uujC1 ALA 48 HA 0.06 -0.05 0.46 -0.75 4.34 4.06 1uujC1 ALA 48 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1uujC1 GLY 49 H 0.08 0.13 0.18 -0.55 8.43 8.28 1uujC1 GLY 49 HA2 0.09 -0.03 0.36 -0.51 4.01 3.91 1uujC1 GLY 49 HA3 0.06 0.15 0.40 -0.51 4.01 4.10 1uujC1 LEU 50 H 0.10 0.49 -0.59 -0.55 8.37 7.83 1uujC1 LEU 50 HA 0.06 0.07 0.25 -0.75 4.35 3.97 1uujC1 LEU 50 HB2 0.05 0.21 0.01 -0.04 1.64 1.87 1uujC1 LEU 50 HB3 0.16 0.00 0.12 -0.04 1.64 1.88 1uujC1 LEU 50 HG 0.10 -0.06 -0.16 -0.04 1.64 1.48 1uujC1 LEU 50 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1uujC1 LEU 50 HD23 0.02 0.01 -0.07 -0.04 0.89 0.82 1uujC1 LEU 51 H 0.14 0.21 -0.05 -0.55 8.37 8.12 1uujC1 LEU 51 HA 0.09 0.06 0.46 -0.75 4.35 4.20 1uujC1 LEU 51 HB2 0.08 0.07 -0.01 -0.04 1.64 1.74 1uujC1 LEU 51 HB3 0.06 -0.02 0.04 -0.04 1.64 1.67 1uujC1 LEU 51 HG -0.13 -0.01 -0.15 -0.04 1.64 1.31 1uujC1 LEU 51 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1uujC1 LEU 51 HD23 -0.40 0.01 -0.07 -0.04 0.89 0.38 1uujC1 GLU 52 H 0.14 0.10 -0.23 -0.55 8.60 8.06 1uujC1 GLU 52 HA 0.11 0.04 0.35 -0.75 4.29 4.04 1uujC1 GLU 52 HB2 0.13 0.11 0.06 -0.04 2.09 2.34 1uujC1 GLU 52 HB3 0.13 0.03 -0.03 -0.04 1.99 2.08 1uujC1 GLU 52 HG2 0.21 0.03 0.02 -0.04 2.34 2.55 1uujC1 GLU 52 HG3 0.29 -0.10 0.02 -0.04 2.34 2.51 1uujC1 LYS 53 H 0.10 0.39 -0.29 -0.55 8.42 8.06 1uujC1 LYS 53 HA 0.08 0.03 0.39 -0.75 4.32 4.07 1uujC1 LYS 53 HB2 0.06 0.06 0.07 -0.04 1.87 2.01 1uujC1 LYS 53 HB3 0.06 0.09 0.17 -0.04 1.79 2.07 1uujC1 LYS 53 HG2 0.04 -0.02 -0.26 -0.04 1.46 1.18 1uujC1 LYS 53 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.41 1uujC1 LYS 53 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 1uujC1 LYS 53 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.61 1uujC1 LYS 53 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1uujC1 LYS 53 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1uujC1 LYS 54 H 0.10 0.62 0.00 -0.55 8.42 8.58 1uujC1 LYS 54 HA 0.05 0.00 0.47 -0.75 4.32 4.09 1uujC1 LYS 54 HB2 0.11 0.08 0.17 -0.04 1.87 2.18 1uujC1 LYS 54 HB3 0.08 -0.05 0.05 -0.04 1.79 1.82 1uujC1 LYS 54 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.42 1uujC1 LYS 54 HG3 0.07 0.14 0.06 -0.04 1.46 1.69 1uujC1 LYS 54 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.69 1uujC1 LYS 54 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1uujC1 LYS 54 HE2 0.06 0.00 -0.05 -0.04 2.99 2.96 1uujC1 LYS 54 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 1uujC1 TRP 55 H 0.28 0.64 -0.12 -0.55 7.97 8.21 1uujC1 TRP 55 HA -0.02 -0.03 0.38 -0.75 4.62 4.19 1uujC1 TRP 55 HB2 -0.05 0.02 0.11 -0.04 3.23 3.27 1uujC1 TRP 55 HB3 -0.02 0.15 0.11 -0.04 3.23 3.43 1uujC1 TRP 55 HD1 -0.01 0.03 -0.10 -0.04 7.22 7.10 1uujC1 TRP 55 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.11 1uujC1 TRP 55 HE3 -0.05 0.00 0.03 -0.04 7.59 7.53 1uujC1 TRP 55 HZ2 -0.03 -0.01 0.01 -0.04 7.44 7.37 1uujC1 TRP 55 HZ3 -0.04 -0.01 0.01 -0.04 7.13 7.04 1uujC1 TRP 55 HH2 -0.04 -0.01 0.01 -0.04 7.19 7.11 1uujC1 THR 56 H 0.12 0.44 -0.49 -0.55 8.28 7.80 1uujC1 THR 56 HA -0.14 0.09 0.79 -0.75 4.39 4.38 1uujC1 THR 56 HB 0.03 -0.09 0.21 -0.04 4.32 4.42 1uujC1 THR 56 HG23 0.21 -0.01 -0.04 -0.04 1.22 1.34 1uujC1 SER 57 H -0.05 0.49 -0.16 -0.55 8.46 8.18 1uujC1 SER 57 HA -0.02 0.14 0.71 -0.75 4.49 4.58 1uujC1 SER 57 HB2 -0.00 0.13 0.13 -0.04 3.95 4.16 1uujC1 SER 57 HB3 -0.01 -0.10 0.01 -0.04 3.93 3.79 1uujC1 VAL 58 H -0.11 0.22 -0.05 -0.55 8.24 7.76 1uujC1 VAL 58 HA -0.05 0.09 0.23 -0.75 4.13 3.65 1uujC1 VAL 58 HB -0.13 -0.01 0.14 -0.04 2.12 2.08 1uujC1 VAL 58 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 1uujC1 VAL 58 HG23 -0.10 0.03 0.05 -0.04 0.95 0.89 1uujC1 ILE 59 H -0.07 0.15 -0.08 -0.55 8.25 7.70 1uujC1 ILE 59 HA -0.04 0.09 0.48 -0.75 4.18 3.95 1uujC1 ILE 59 HB -0.05 0.01 0.10 -0.04 1.89 1.91 1uujC1 ILE 59 HG12 -0.06 0.04 0.03 -0.04 1.49 1.46 1uujC1 ILE 59 HG13 -0.04 0.04 0.03 -0.04 1.21 1.19 1uujC1 ILE 59 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 1uujC1 ILE 59 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.74 1uujC1 ARG 60 H -0.03 0.14 -0.17 -0.55 8.46 7.85 1uujC1 ARG 60 HA -0.02 0.04 0.47 -0.75 4.34 4.08 1uujC1 ARG 60 HB2 -0.01 0.02 0.14 -0.04 1.90 2.00 1uujC1 ARG 60 HB3 -0.01 0.11 0.12 -0.04 1.80 1.97 1uujC1 ARG 60 HG2 -0.01 -0.00 -0.14 -0.04 1.67 1.48 1uujC1 ARG 60 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 1uujC1 ARG 60 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1uujC1 ARG 60 HD3 -0.00 0.01 0.03 -0.04 3.22 3.21 1uujC1 LEU 61 H -0.02 0.59 -0.19 -0.55 8.37 8.20 1uujC1 LEU 61 HA -0.01 0.02 0.54 -0.75 4.35 4.15 1uujC1 LEU 61 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 1uujC1 LEU 61 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1uujC1 LEU 61 HG -0.01 0.03 0.03 -0.04 1.64 1.65 1uujC1 LEU 61 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 1uujC1 LEU 61 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1uujC1 GLN 62 H -0.03 0.55 -0.03 -0.55 8.47 8.42 1uujC1 GLN 62 HA -0.02 -0.00 0.53 -0.75 4.36 4.12 1uujC1 GLN 62 HB2 -0.03 0.08 0.22 -0.04 2.15 2.39 1uujC1 GLN 62 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1uujC1 GLN 62 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.34 1uujC1 GLN 62 HG3 -0.03 0.14 0.11 -0.04 2.39 2.57 1uujC1 GLN 62 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 1uujC1 GLN 62 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1uujC1 LYS 63 H -0.02 0.58 -0.10 -0.55 8.42 8.33 1uujC1 LYS 63 HA -0.01 0.01 0.46 -0.75 4.32 4.03 1uujC1 LYS 63 HB2 -0.01 0.10 0.18 -0.04 1.87 2.09 1uujC1 LYS 63 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 1uujC1 LYS 63 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1uujC1 LYS 63 HG3 -0.02 0.05 0.07 -0.04 1.46 1.51 1uujC1 LYS 63 HD2 -0.02 -0.04 -0.10 -0.04 1.69 1.49 1uujC1 LYS 63 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1uujC1 LYS 63 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1uujC1 LYS 63 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.85 1uujC1 LYS 64 H -0.01 0.41 -0.17 -0.55 8.42 8.09 1uujC1 LYS 64 HA -0.01 -0.00 0.46 -0.75 4.32 4.02 1uujC1 LYS 64 HB2 -0.01 0.04 0.14 -0.04 1.87 1.99 1uujC1 LYS 64 HB3 -0.01 0.10 0.17 -0.04 1.79 2.02 1uujC1 LYS 64 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1uujC1 LYS 64 HG3 -0.01 -0.03 -0.14 -0.04 1.46 1.24 1uujC1 LYS 64 HD2 -0.01 -0.01 0.09 -0.04 1.69 1.72 1uujC1 LYS 64 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1uujC1 LYS 64 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1uujC1 LYS 64 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1uujC1 VAL 65 H -0.01 0.55 -0.14 -0.55 8.24 8.08 1uujC1 VAL 65 HA -0.01 -0.04 0.32 -0.75 4.13 3.65 1uujC1 VAL 65 HB -0.01 0.21 0.22 -0.04 2.12 2.50 1uujC1 VAL 65 HG13 -0.01 -0.03 0.10 -0.04 0.97 0.98 1uujC1 VAL 65 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 1uujC1 GLU 67 HA -0.01 -0.10 0.36 -0.75 4.29 3.79 1uujC1 GLU 67 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1uujC1 GLU 67 HB3 -0.01 0.09 0.17 -0.04 1.99 2.20 1uujC1 GLU 67 HG2 -0.01 -0.06 -0.27 -0.04 2.34 1.95 1uujC1 GLU 67 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1uujC1 LEU 68 H -0.01 0.72 -0.77 -0.55 8.37 7.76 1uujC1 LEU 68 HA -0.01 -0.02 0.42 -0.75 4.35 3.98 1uujC1 LEU 68 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 1uujC1 LEU 68 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.52 1uujC1 LEU 68 HG -0.01 0.12 0.03 -0.04 1.64 1.74 1uujC1 LEU 68 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1uujC1 LEU 68 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.81 1uujC1 GLU 69 H -0.01 0.77 0.32 -0.55 8.60 9.14 1uujC1 GLU 69 HA -0.02 0.00 0.61 -0.75 4.29 4.13 1uujC1 GLU 69 HB2 -0.01 0.06 0.01 -0.04 2.09 2.11 1uujC1 GLU 69 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 1uujC1 GLU 69 HG2 -0.01 -0.07 0.09 -0.04 2.34 2.30 1uujC1 GLU 69 HG3 -0.01 0.18 0.18 -0.04 2.34 2.65 1uujC1 SER 70 H -0.02 0.26 -0.37 -0.55 8.46 7.80 1uujC1 SER 70 HA -0.02 0.02 0.46 -0.75 4.49 4.20 1uujC1 SER 70 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.96 1uujC1 SER 70 HB3 -0.02 0.23 0.17 -0.04 3.93 4.27 1uujC1 LYS 71 H -0.02 0.61 0.08 -0.55 8.42 8.53 1uujC1 LYS 71 HA -0.02 0.01 0.46 -0.75 4.32 4.01 1uujC1 LYS 71 HB2 -0.02 0.09 0.20 -0.04 1.87 2.11 1uujC1 LYS 71 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1uujC1 LYS 71 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 1uujC1 LYS 71 HG3 -0.01 0.20 0.11 -0.04 1.46 1.71 1uujC1 LYS 71 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 1uujC1 LYS 71 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1uujC1 LYS 71 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1uujC1 LYS 71 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1uujC1 LEU 72 H -0.02 0.61 -0.16 -0.55 8.37 8.25 1uujC1 LEU 72 HA -0.03 0.03 0.38 -0.75 4.35 3.98 1uujC1 LEU 72 HB2 -0.02 0.16 0.15 -0.04 1.64 1.89 1uujC1 LEU 72 HB3 -0.03 0.05 0.11 -0.04 1.64 1.73 1uujC1 LEU 72 HG -0.03 -0.02 -0.05 -0.04 1.64 1.49 1uujC1 LEU 72 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1uujC1 LEU 72 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1uujC1 ASN 73 H -0.04 0.56 -0.11 -0.55 8.53 8.40 1uujC1 ASN 73 HA -0.07 0.01 0.48 -0.75 4.76 4.43 1uujC1 ASN 73 HB2 -0.04 0.00 0.13 -0.04 2.88 2.94 1uujC1 ASN 73 HB3 -0.04 0.11 0.19 -0.04 2.79 3.02 1uujC1 ASN 73 HD21 -0.04 -0.04 -0.10 -0.04 7.03 6.80 1uujC1 ASN 73 HD22 -0.04 0.07 -0.24 -0.04 7.74 7.48 1uujC1 GLU 74 H -0.05 0.65 -0.12 -0.55 8.60 8.53 1uujC1 GLU 74 HA -0.07 -0.01 0.51 -0.75 4.29 3.97 1uujC1 GLU 74 HB2 -0.03 0.05 0.12 -0.04 2.09 2.18 1uujC1 GLU 74 HB3 -0.04 0.08 0.14 -0.04 1.99 2.14 1uujC1 GLU 74 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 1uujC1 GLU 74 HG3 -0.03 0.01 -0.06 -0.04 2.34 2.21 1uujC1 ALA 75 H -0.06 0.56 -0.21 -0.55 8.40 8.15 1uujC1 ALA 75 HA -0.06 0.02 0.35 -0.75 4.34 3.90 1uujC1 ALA 75 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1uujC1 LYS 76 H -0.13 0.38 -0.31 -0.55 8.42 7.80 1uujC1 LYS 76 HA -0.24 0.04 0.49 -0.75 4.32 3.85 1uujC1 LYS 76 HB2 -0.17 0.09 0.14 -0.04 1.87 1.89 1uujC1 LYS 76 HB3 -0.24 -0.08 0.02 -0.04 1.79 1.45 1uujC1 LYS 76 HG2 -0.07 -0.08 0.00 -0.04 1.46 1.28 1uujC1 LYS 76 HG3 -0.08 -0.02 -0.04 -0.04 1.46 1.27 1uujC1 LYS 76 HD2 -0.04 -0.06 -0.08 -0.04 1.69 1.46 1uujC1 LYS 76 HD3 -0.07 0.06 -0.20 -0.04 1.68 1.43 1uujC1 LYS 76 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1uujC1 LYS 76 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.87 1uujC1 GLU 77 H -0.24 0.53 -0.08 -0.55 8.60 8.26 1uujC1 GLU 77 HA -0.49 -0.01 0.55 -0.75 4.29 3.59 1uujC1 GLU 77 HB2 -0.12 0.09 0.23 -0.04 2.09 2.25 1uujC1 GLU 77 HB3 -0.08 -0.06 -0.02 -0.04 1.99 1.80 1uujC1 GLU 77 HG2 -0.08 -0.06 0.06 -0.04 2.34 2.23 1uujC1 GLU 77 HG3 -0.12 0.10 0.04 -0.04 2.34 2.32 1uujC1 GLU 78 H -0.15 0.63 -0.17 -0.55 8.60 8.36 1uujC1 GLU 78 HA 0.01 0.04 0.64 -0.75 4.29 4.23 1uujC1 GLU 78 HB2 -0.04 0.05 0.18 -0.04 2.09 2.25 1uujC1 GLU 78 HB3 -0.00 -0.06 0.16 -0.04 1.99 2.06 1uujC1 GLU 78 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.22 1uujC1 GLU 78 HG3 -0.04 0.05 0.05 -0.04 2.34 2.36 1uujC1 PHE 79 H -0.28 0.23 -1.02 -0.55 8.34 6.72 1uujC1 PHE 79 HA -0.00 0.11 0.14 -0.75 4.62 4.11 1uujC1 PHE 79 HB2 -0.00 -0.05 -0.02 -0.04 3.15 3.04 1uujC1 PHE 79 HB3 -0.00 -0.07 0.05 -0.04 3.06 3.00 1uujC1 PHE 79 HD2 -0.00 -0.03 0.07 -0.04 7.28 7.27 1uujC1 PHE 79 HE2 -0.00 -0.08 0.07 -0.04 7.38 7.32 1uujC1 PHE 79 HZ -0.00 -0.10 0.03 -0.04 7.32 7.21