============================================================================= 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. PHE 5 1.000 11.497 -12.560 49.135 -99.200 -91.000 PHE 28 1.000 14.872 -33.469 57.867 -99.200 -91.000 HIS 29 0.900 16.659 -25.903 59.944 -99.200 -91.000 HIS 30 0.900 10.255 -26.824 59.981 -99.200 -91.000 PHE 44 1.000 18.733 -19.337 50.644 -99.200 -91.000 HIS 47 0.900 19.806 -20.994 63.710 -99.200 -91.000 TYR 58 0.840 4.887 -20.240 38.979 -99.200 -91.000 HIS 63 0.900 19.565 -15.933 40.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1utdK1 THR 5 HA 0.03 -0.05 0.17 -0.75 4.39 3.79 1utdK1 THR 5 HB 0.01 -0.00 -0.07 -0.04 4.32 4.22 1utdK1 THR 5 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1utdK1 ASN 6 H 0.03 0.12 0.08 -0.55 8.53 8.21 1utdK1 ASN 6 HA 0.06 0.13 0.78 -0.75 4.76 4.97 1utdK1 ASN 6 HB2 0.03 -0.03 0.13 -0.04 2.88 2.97 1utdK1 ASN 6 HB3 0.04 -0.02 0.09 -0.04 2.79 2.86 1utdK1 ASN 6 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 1utdK1 ASN 6 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 1utdK1 SER 7 H 0.10 0.51 0.12 -0.55 8.46 8.65 1utdK1 SER 7 HA 0.08 0.04 0.45 -0.75 4.49 4.31 1utdK1 SER 7 HB2 0.12 0.05 -0.05 -0.04 3.95 4.03 1utdK1 SER 7 HB3 0.17 -0.06 0.10 -0.04 3.93 4.10 1utdK1 ASP 8 H 0.13 0.09 0.13 -0.55 8.40 8.21 1utdK1 ASP 8 HA 0.05 0.07 0.56 -0.75 4.63 4.56 1utdK1 ASP 8 HB2 0.21 -0.00 0.14 -0.04 2.71 3.02 1utdK1 ASP 8 HB3 0.09 0.05 0.01 -0.04 2.70 2.81 1utdK1 PHE 9 H -0.38 0.17 0.24 -0.55 8.34 7.82 1utdK1 PHE 9 HA -0.14 0.24 0.80 -0.75 4.62 4.76 1utdK1 PHE 9 HB2 -0.06 -0.01 -0.24 -0.04 3.15 2.80 1utdK1 PHE 9 HB3 -0.03 0.06 -0.23 -0.04 3.06 2.82 1utdK1 PHE 9 HD2 -0.02 0.08 -0.27 -0.04 7.28 7.04 1utdK1 PHE 9 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.24 1utdK1 PHE 9 HZ -0.00 -0.00 -0.07 -0.04 7.32 7.20 1utdK1 VAL 10 H 0.04 0.62 0.32 -0.55 8.24 8.68 1utdK1 VAL 10 HA -0.10 0.21 0.93 -0.75 4.13 4.41 1utdK1 VAL 10 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 1utdK1 VAL 10 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.74 1utdK1 VAL 10 HG23 -0.20 -0.01 -0.15 -0.04 0.95 0.55 1utdK1 VAL 11 H 0.01 0.71 0.40 -0.55 8.24 8.81 1utdK1 VAL 11 HA 0.09 0.24 1.07 -0.75 4.13 4.78 1utdK1 VAL 11 HB 0.08 -0.11 0.24 -0.04 2.12 2.28 1utdK1 VAL 11 HG13 0.09 -0.00 -0.15 -0.04 0.97 0.86 1utdK1 VAL 11 HG23 0.22 0.01 -0.08 -0.04 0.95 1.05 1utdK1 ILE 12 H 0.04 0.78 0.29 -0.55 8.25 8.81 1utdK1 ILE 12 HA 0.04 0.24 0.96 -0.75 4.18 4.67 1utdK1 ILE 12 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 1utdK1 ILE 12 HG12 -0.00 -0.02 -0.19 -0.04 1.49 1.24 1utdK1 ILE 12 HG13 0.00 0.06 -0.56 -0.04 1.21 0.67 1utdK1 ILE 12 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 1utdK1 ILE 12 HD13 -0.01 0.03 -0.20 -0.04 0.88 0.66 1utdK1 LYS 13 H 0.10 0.80 0.28 -0.55 8.42 9.04 1utdK1 LYS 13 HA 0.04 0.28 1.02 -0.75 4.32 4.90 1utdK1 LYS 13 HB2 0.08 -0.02 0.02 -0.04 1.87 1.90 1utdK1 LYS 13 HB3 0.12 -0.08 0.18 -0.04 1.79 1.98 1utdK1 LYS 13 HG2 0.02 0.08 -0.32 -0.04 1.46 1.20 1utdK1 LYS 13 HG3 0.02 0.09 -0.14 -0.04 1.46 1.39 1utdK1 LYS 13 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1utdK1 LYS 13 HD3 -0.06 -0.07 -0.05 -0.04 1.68 1.47 1utdK1 LYS 13 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1utdK1 LYS 13 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 1utdK1 ALA 14 H 0.02 0.54 0.13 -0.55 8.40 8.54 1utdK1 ALA 14 HA 0.02 0.07 0.58 -0.75 4.34 4.26 1utdK1 ALA 14 HB3 0.01 0.06 -0.03 -0.04 1.41 1.41 1utdK1 LEU 15 H 0.02 0.71 0.40 -0.55 8.37 8.96 1utdK1 LEU 15 HA 0.01 0.14 0.87 -0.75 4.35 4.62 1utdK1 LEU 15 HB2 0.03 -0.00 -0.13 -0.04 1.64 1.49 1utdK1 LEU 15 HB3 0.02 -0.02 0.11 -0.04 1.64 1.71 1utdK1 LEU 15 HG 0.07 0.01 -0.10 -0.04 1.64 1.57 1utdK1 LEU 15 HD13 0.09 -0.00 -0.16 -0.04 0.93 0.82 1utdK1 LEU 15 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1utdK1 GLU 16 H 0.01 0.33 0.07 -0.55 8.60 8.46 1utdK1 GLU 16 HA 0.00 0.10 0.52 -0.75 4.29 4.16 1utdK1 GLU 16 HB2 -0.00 0.02 0.15 -0.04 2.09 2.21 1utdK1 GLU 16 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 1utdK1 GLU 16 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1utdK1 GLU 16 HG3 -0.00 0.17 -0.27 -0.04 2.34 2.19 1utdK1 ASP 17 H -0.00 0.15 0.17 -0.55 8.40 8.17 1utdK1 ASP 17 HA -0.00 -0.04 0.70 -0.75 4.63 4.53 1utdK1 ASP 17 HB2 -0.00 0.05 0.11 -0.04 2.71 2.82 1utdK1 ASP 17 HB3 -0.01 0.05 0.12 -0.04 2.70 2.82 1utdK1 GLY 18 H -0.01 0.19 0.19 -0.55 8.43 8.26 1utdK1 GLY 18 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 1utdK1 GLY 18 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 1utdK1 VAL 19 H -0.01 0.28 -0.11 -0.55 8.24 7.85 1utdK1 VAL 19 HA -0.02 0.13 0.55 -0.75 4.13 4.04 1utdK1 VAL 19 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 1utdK1 VAL 19 HG13 -0.00 0.01 -0.35 -0.04 0.97 0.58 1utdK1 VAL 19 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 1utdK1 ASN 20 H -0.03 0.66 0.30 -0.55 8.53 8.91 1utdK1 ASN 20 HA -0.05 0.19 0.81 -0.75 4.76 4.96 1utdK1 ASN 20 HB2 -0.07 0.11 -0.04 -0.04 2.88 2.84 1utdK1 ASN 20 HB3 -0.08 -0.10 0.15 -0.04 2.79 2.72 1utdK1 ASN 20 HD21 -0.21 -0.02 -0.11 -0.04 7.03 6.66 1utdK1 ASN 20 HD22 -0.13 -0.00 -0.07 -0.04 7.74 7.50 1utdK1 VAL 21 H -0.04 0.75 0.25 -0.55 8.24 8.66 1utdK1 VAL 21 HA -0.02 0.21 0.96 -0.75 4.13 4.52 1utdK1 VAL 21 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 1utdK1 VAL 21 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 1utdK1 VAL 21 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.75 1utdK1 ILE 22 H -0.03 0.75 0.35 -0.55 8.25 8.77 1utdK1 ILE 22 HA -0.06 0.24 0.97 -0.75 4.18 4.57 1utdK1 ILE 22 HB -0.05 -0.02 0.16 -0.04 1.89 1.94 1utdK1 ILE 22 HG12 -0.28 -0.00 -0.16 -0.04 1.49 1.01 1utdK1 ILE 22 HG13 -0.12 -0.03 -0.48 -0.04 1.21 0.54 1utdK1 ILE 22 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1utdK1 ILE 22 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.56 1utdK1 GLY 23 H -0.02 0.67 0.38 -0.55 8.43 8.91 1utdK1 GLY 23 HA2 0.04 0.17 0.85 -0.51 4.01 4.57 1utdK1 GLY 23 HA3 -0.11 -0.00 0.37 -0.51 4.01 3.76 1utdK1 LEU 24 H 0.12 0.74 0.42 -0.55 8.37 9.10 1utdK1 LEU 24 HA 0.14 0.16 0.84 -0.75 4.35 4.74 1utdK1 LEU 24 HB2 0.12 0.10 0.10 -0.04 1.64 1.91 1utdK1 LEU 24 HB3 0.11 0.07 -0.10 -0.04 1.64 1.68 1utdK1 LEU 24 HG 0.10 -0.00 -0.22 -0.04 1.64 1.48 1utdK1 LEU 24 HD13 0.12 -0.00 -0.35 -0.04 0.93 0.66 1utdK1 LEU 24 HD23 0.07 -0.00 -0.19 -0.04 0.89 0.73 1utdK1 THR 25 H 0.16 0.47 0.33 -0.55 8.28 8.70 1utdK1 THR 25 HA 0.23 0.23 0.47 -0.75 4.39 4.57 1utdK1 THR 25 HB 0.07 0.18 -0.05 -0.04 4.32 4.48 1utdK1 THR 25 HG23 0.12 0.01 -0.02 -0.04 1.22 1.29 1utdK1 ARG 26 H 0.07 0.38 0.11 -0.55 8.46 8.47 1utdK1 ARG 26 HA 0.03 0.01 0.62 -0.75 4.34 4.25 1utdK1 ARG 26 HB2 0.02 -0.07 -0.20 -0.04 1.90 1.61 1utdK1 ARG 26 HB3 -0.05 0.10 0.09 -0.04 1.80 1.90 1utdK1 ARG 26 HG2 -0.03 -0.06 -0.14 -0.04 1.67 1.40 1utdK1 ARG 26 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 1utdK1 ARG 26 HD2 -0.07 0.14 0.07 -0.04 3.22 3.32 1utdK1 ARG 26 HD3 -0.03 -0.08 -0.01 -0.04 3.22 3.05 1utdK1 GLY 27 H 0.00 0.18 0.18 -0.55 8.43 8.25 1utdK1 GLY 27 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.70 1utdK1 GLY 27 HA3 -0.00 0.16 0.90 -0.51 4.01 4.56 1utdK1 ALA 28 H -0.00 0.10 0.15 -0.55 8.40 8.10 1utdK1 ALA 28 HA 0.00 0.08 0.47 -0.75 4.34 4.13 1utdK1 ALA 28 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1utdK1 ASP 29 H 0.01 0.03 -0.15 -0.55 8.40 7.74 1utdK1 ASP 29 HA 0.02 0.24 1.02 -0.75 4.63 5.15 1utdK1 ASP 29 HB2 0.01 -0.06 -0.01 -0.04 2.71 2.61 1utdK1 ASP 29 HB3 0.02 0.01 -0.15 -0.04 2.70 2.54 1utdK1 THR 30 H 0.03 0.17 0.08 -0.55 8.28 8.00 1utdK1 THR 30 HA 0.05 0.27 0.87 -0.75 4.39 4.83 1utdK1 THR 30 HB 0.04 -0.04 0.14 -0.04 4.32 4.41 1utdK1 THR 30 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.08 1utdK1 ARG 31 H 0.07 0.29 0.19 -0.55 8.46 8.46 1utdK1 ARG 31 HA 0.08 0.11 0.57 -0.75 4.34 4.35 1utdK1 ARG 31 HB2 0.00 0.01 0.11 -0.04 1.90 1.97 1utdK1 ARG 31 HB3 0.02 0.03 -0.20 -0.04 1.80 1.61 1utdK1 ARG 31 HG2 0.02 -0.07 -0.16 -0.04 1.67 1.42 1utdK1 ARG 31 HG3 -0.02 0.11 -0.47 -0.04 1.67 1.24 1utdK1 ARG 31 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 1utdK1 ARG 31 HD3 -0.12 0.10 -0.05 -0.04 3.22 3.11 1utdK1 PHE 32 H 0.25 0.11 0.12 -0.55 8.34 8.27 1utdK1 PHE 32 HA -0.01 0.21 0.78 -0.75 4.62 4.85 1utdK1 PHE 32 HB2 -0.06 0.06 0.01 -0.04 3.15 3.11 1utdK1 PHE 32 HB3 -0.02 -0.04 0.02 -0.04 3.06 2.98 1utdK1 PHE 32 HD2 -0.05 -0.04 -0.18 -0.04 7.28 6.97 1utdK1 PHE 32 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.16 1utdK1 PHE 32 HZ -0.02 0.01 -0.08 -0.04 7.32 7.18 1utdK1 HIS 33 H -0.18 0.63 0.41 -0.55 8.41 8.73 1utdK1 HIS 33 HA -0.20 0.19 0.89 -0.75 4.63 4.76 1utdK1 HIS 33 HB2 0.01 -0.03 0.11 -0.04 3.26 3.31 1utdK1 HIS 33 HB3 0.01 0.01 0.02 -0.04 3.20 3.20 1utdK1 HIS 33 HD2 0.10 -0.01 -0.31 -0.04 6.97 6.71 1utdK1 HIS 33 HE1 0.06 -0.04 -0.13 -0.04 7.75 7.60 1utdK1 HIS 34 H -0.06 0.25 0.26 -0.55 8.41 8.32 1utdK1 HIS 34 HA 0.12 0.17 0.73 -0.75 4.63 4.89 1utdK1 HIS 34 HB2 0.12 0.10 -0.23 -0.04 3.26 3.21 1utdK1 HIS 34 HB3 -0.14 -0.08 -0.03 -0.04 3.20 2.91 1utdK1 HIS 34 HD2 0.01 -0.04 -0.27 -0.04 6.97 6.62 1utdK1 HIS 34 HE1 0.03 -0.00 0.01 -0.04 7.75 7.75 1utdK1 SER 35 H -0.60 0.29 0.12 -0.55 8.46 7.72 1utdK1 SER 35 HA -0.16 0.28 0.91 -0.75 4.49 4.77 1utdK1 SER 35 HB2 -0.34 0.02 -0.06 -0.04 3.95 3.52 1utdK1 SER 35 HB3 -0.12 -0.03 0.02 -0.04 3.93 3.76 1utdK1 GLU 36 H -0.07 0.80 0.28 -0.55 8.60 9.07 1utdK1 GLU 36 HA -0.03 0.13 0.94 -0.75 4.29 4.57 1utdK1 GLU 36 HB2 0.27 -0.02 -0.00 -0.04 2.09 2.30 1utdK1 GLU 36 HB3 0.07 -0.04 0.14 -0.04 1.99 2.12 1utdK1 GLU 36 HG2 0.08 -0.03 -0.05 -0.04 2.34 2.31 1utdK1 GLU 36 HG3 0.05 0.06 -0.22 -0.04 2.34 2.19 1utdK1 LYS 37 H -0.03 0.16 0.12 -0.55 8.42 8.11 1utdK1 LYS 37 HA -0.03 0.38 0.88 -0.75 4.32 4.79 1utdK1 LYS 37 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 1utdK1 LYS 37 HB3 -0.02 -0.04 -0.10 -0.04 1.79 1.58 1utdK1 LYS 37 HG2 -0.05 0.12 -0.16 -0.04 1.46 1.33 1utdK1 LYS 37 HG3 -0.06 -0.05 -0.16 -0.04 1.46 1.14 1utdK1 LYS 37 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 1utdK1 LYS 37 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1utdK1 LYS 37 HE2 -0.05 0.06 -0.07 -0.04 2.99 2.89 1utdK1 LYS 37 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1utdK1 LEU 38 H -0.01 0.75 0.26 -0.55 8.37 8.82 1utdK1 LEU 38 HA 0.00 0.15 0.97 -0.75 4.35 4.72 1utdK1 LEU 38 HB2 0.00 -0.08 0.01 -0.04 1.64 1.53 1utdK1 LEU 38 HB3 0.01 0.06 -0.01 -0.04 1.64 1.65 1utdK1 LEU 38 HG 0.00 0.06 -0.20 -0.04 1.64 1.46 1utdK1 LEU 38 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1utdK1 LEU 38 HD23 0.01 0.02 -0.37 -0.04 0.89 0.52 1utdK1 ASP 39 H 0.00 0.17 0.15 -0.55 8.40 8.18 1utdK1 ASP 39 HA -0.00 -0.08 0.84 -0.75 4.63 4.64 1utdK1 ASP 39 HB2 0.00 0.04 0.08 -0.04 2.71 2.78 1utdK1 ASP 39 HB3 -0.00 0.08 0.03 -0.04 2.70 2.77 1utdK1 LYS 40 H -0.00 0.04 -0.02 -0.55 8.42 7.88 1utdK1 LYS 40 HA 0.00 0.08 -0.04 -0.75 4.32 3.60 1utdK1 LYS 40 HB2 -0.00 -0.19 -0.17 -0.04 1.87 1.47 1utdK1 LYS 40 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 1utdK1 LYS 40 HG2 -0.00 0.07 -0.35 -0.04 1.46 1.13 1utdK1 LYS 40 HG3 -0.00 0.00 -0.49 -0.04 1.46 0.94 1utdK1 LYS 40 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.54 1utdK1 LYS 40 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1utdK1 LYS 40 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1utdK1 LYS 40 HE3 -0.00 0.19 -0.01 -0.04 2.99 3.13 1utdK1 GLY 41 H 0.00 0.71 0.23 -0.55 8.43 8.82 1utdK1 GLY 41 HA2 -0.00 0.02 0.37 -0.51 4.01 3.88 1utdK1 GLY 41 HA3 -0.00 0.10 0.64 -0.51 4.01 4.24 1utdK1 GLU 42 H 0.00 0.40 -0.29 -0.55 8.60 8.17 1utdK1 GLU 42 HA 0.00 0.07 0.58 -0.75 4.29 4.19 1utdK1 GLU 42 HB2 0.01 0.07 0.13 -0.04 2.09 2.25 1utdK1 GLU 42 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1utdK1 GLU 42 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 1utdK1 GLU 42 HG3 0.00 0.06 -0.15 -0.04 2.34 2.21 1utdK1 VAL 43 H 0.01 0.19 0.22 -0.55 8.24 8.10 1utdK1 VAL 43 HA 0.02 0.31 1.09 -0.75 4.13 4.80 1utdK1 VAL 43 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 1utdK1 VAL 43 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1utdK1 VAL 43 HG23 0.02 0.02 -0.13 -0.04 0.95 0.82 1utdK1 LEU 44 H 0.02 0.70 0.33 -0.55 8.37 8.88 1utdK1 LEU 44 HA 0.01 0.16 0.87 -0.75 4.35 4.64 1utdK1 LEU 44 HB2 0.02 0.01 -0.05 -0.04 1.64 1.57 1utdK1 LEU 44 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 1utdK1 LEU 44 HG 0.01 0.01 -0.33 -0.04 1.64 1.29 1utdK1 LEU 44 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1utdK1 LEU 44 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1utdK1 ILE 45 H -0.00 0.23 0.10 -0.55 8.25 8.03 1utdK1 ILE 45 HA 0.07 0.34 1.04 -0.75 4.18 4.87 1utdK1 ILE 45 HB -0.08 -0.01 0.14 -0.04 1.89 1.90 1utdK1 ILE 45 HG12 0.02 0.02 -0.10 -0.04 1.49 1.40 1utdK1 ILE 45 HG13 0.01 -0.15 -0.40 -0.04 1.21 0.62 1utdK1 ILE 45 HG23 -0.14 0.00 -0.13 -0.04 0.93 0.62 1utdK1 ILE 45 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.76 1utdK1 ALA 46 H 0.07 0.64 0.28 -0.55 8.40 8.84 1utdK1 ALA 46 HA -0.01 0.14 0.83 -0.75 4.34 4.55 1utdK1 ALA 46 HB3 -0.03 0.00 -0.12 -0.04 1.41 1.22 1utdK1 GLN 47 H -0.00 0.12 0.15 -0.55 8.47 8.19 1utdK1 GLN 47 HA 0.04 0.15 0.78 -0.75 4.36 4.57 1utdK1 GLN 47 HB2 0.03 -0.12 0.02 -0.04 2.15 2.04 1utdK1 GLN 47 HB3 0.08 0.32 -0.03 -0.04 2.02 2.36 1utdK1 GLN 47 HG2 0.13 0.07 -0.13 -0.04 2.40 2.44 1utdK1 GLN 47 HG3 0.02 -0.11 -0.05 -0.04 2.39 2.21 1utdK1 GLN 47 HE21 0.04 0.55 0.08 -0.04 6.97 7.60 1utdK1 GLN 47 HE22 0.09 -0.00 0.01 -0.04 7.69 7.75 1utdK1 PHE 48 H 0.09 0.51 0.23 -0.55 8.34 8.61 1utdK1 PHE 48 HA 0.06 0.13 0.78 -0.75 4.62 4.84 1utdK1 PHE 48 HB2 0.03 -0.07 0.13 -0.04 3.15 3.20 1utdK1 PHE 48 HB3 0.04 0.09 0.11 -0.04 3.06 3.25 1utdK1 PHE 48 HD2 0.03 0.03 -0.16 -0.04 7.28 7.14 1utdK1 PHE 48 HE2 0.01 -0.13 -0.24 -0.04 7.38 6.98 1utdK1 PHE 48 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 1utdK1 THR 49 H 0.22 0.62 0.29 -0.55 8.28 8.86 1utdK1 THR 49 HA 0.10 0.25 0.79 -0.75 4.39 4.77 1utdK1 THR 49 HB 0.10 -0.02 0.12 -0.04 4.32 4.47 1utdK1 THR 49 HG23 0.08 0.09 -0.34 -0.04 1.22 1.00 1utdK1 GLU 50 H 0.04 0.20 0.12 -0.55 8.60 8.41 1utdK1 GLU 50 HA -0.06 0.10 0.53 -0.75 4.29 4.10 1utdK1 GLU 50 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 1utdK1 GLU 50 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.91 1utdK1 GLU 50 HG2 -0.42 0.02 -0.08 -0.04 2.34 1.83 1utdK1 GLU 50 HG3 -0.12 0.01 0.07 -0.04 2.34 2.25 1utdK1 HIS 51 H 0.11 -0.01 -0.30 -0.55 8.41 7.66 1utdK1 HIS 51 HA -0.05 0.24 0.75 -0.75 4.63 4.81 1utdK1 HIS 51 HB2 -0.14 -0.02 0.01 -0.04 3.26 3.08 1utdK1 HIS 51 HB3 -0.38 0.02 0.05 -0.04 3.20 2.85 1utdK1 HIS 51 HD2 -0.11 0.02 0.00 -0.04 6.97 6.84 1utdK1 HIS 51 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 1utdK1 THR 52 H 0.15 0.07 -0.12 -0.55 8.28 7.83 1utdK1 THR 52 HA 0.27 0.43 0.96 -0.75 4.39 5.30 1utdK1 THR 52 HB 0.21 -0.03 0.19 -0.04 4.32 4.64 1utdK1 THR 52 HG23 0.21 -0.02 -0.06 -0.04 1.22 1.31 1utdK1 SER 53 H 0.17 0.39 0.11 -0.55 8.46 8.58 1utdK1 SER 53 HA 0.12 0.16 0.92 -0.75 4.49 4.93 1utdK1 SER 53 HB2 -0.04 -0.02 0.13 -0.04 3.95 3.98 1utdK1 SER 53 HB3 0.02 0.01 -0.01 -0.04 3.93 3.92 1utdK1 ALA 54 H 0.23 0.26 0.12 -0.55 8.40 8.47 1utdK1 ALA 54 HA 0.36 0.10 0.31 -0.75 4.34 4.36 1utdK1 ALA 54 HB3 0.10 0.04 0.00 -0.04 1.41 1.51 1utdK1 ILE 55 H 0.26 0.24 0.09 -0.55 8.25 8.28 1utdK1 ILE 55 HA 0.07 0.31 0.98 -0.75 4.18 4.79 1utdK1 ILE 55 HB 0.00 -0.03 -0.00 -0.04 1.89 1.82 1utdK1 ILE 55 HG12 -0.04 0.03 -0.19 -0.04 1.49 1.25 1utdK1 ILE 55 HG13 -0.02 -0.12 -0.48 -0.04 1.21 0.56 1utdK1 ILE 55 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 1utdK1 ILE 55 HD13 -0.45 0.03 -0.25 -0.04 0.88 0.16 1utdK1 LYS 56 H 0.02 0.66 0.33 -0.55 8.42 8.87 1utdK1 LYS 56 HA 0.02 0.18 0.94 -0.75 4.32 4.70 1utdK1 LYS 56 HB2 0.02 -0.00 -0.07 -0.04 1.87 1.78 1utdK1 LYS 56 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 1utdK1 LYS 56 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 1utdK1 LYS 56 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1utdK1 LYS 56 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.48 1utdK1 LYS 56 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1utdK1 LYS 56 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1utdK1 LYS 56 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 1utdK1 VAL 57 H -0.00 0.21 0.12 -0.55 8.24 8.02 1utdK1 VAL 57 HA -0.02 0.33 1.09 -0.75 4.13 4.77 1utdK1 VAL 57 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 1utdK1 VAL 57 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 1utdK1 VAL 57 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 1utdK1 ARG 58 H -0.03 0.65 0.26 -0.55 8.46 8.78 1utdK1 ARG 58 HA -0.02 0.17 0.89 -0.75 4.34 4.62 1utdK1 ARG 58 HB2 -0.06 0.05 0.15 -0.04 1.90 2.00 1utdK1 ARG 58 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.64 1utdK1 ARG 58 HG2 -0.03 0.01 0.02 -0.04 1.67 1.62 1utdK1 ARG 58 HG3 -0.04 -0.01 -0.18 -0.04 1.67 1.39 1utdK1 ARG 58 HD2 -0.09 -0.00 -0.05 -0.04 3.22 3.03 1utdK1 ARG 58 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1utdK1 GLY 59 H -0.01 0.14 -0.05 -0.55 8.43 7.96 1utdK1 GLY 59 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.71 1utdK1 GLY 59 HA3 -0.01 0.23 0.78 -0.51 4.01 4.50 1utdK1 LYS 60 H 0.00 0.14 0.03 -0.55 8.42 8.03 1utdK1 LYS 60 HA 0.01 0.33 0.45 -0.75 4.32 4.36 1utdK1 LYS 60 HB2 0.01 -0.10 0.11 -0.04 1.87 1.85 1utdK1 LYS 60 HB3 0.01 -0.04 0.03 -0.04 1.79 1.76 1utdK1 LYS 60 HG2 0.03 0.04 -0.08 -0.04 1.46 1.40 1utdK1 LYS 60 HG3 0.02 0.07 0.12 -0.04 1.46 1.63 1utdK1 LYS 60 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 1utdK1 LYS 60 HD3 0.01 0.04 -0.04 -0.04 1.68 1.66 1utdK1 LYS 60 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1utdK1 LYS 60 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1utdK1 ALA 61 H 0.03 0.55 0.27 -0.55 8.40 8.70 1utdK1 ALA 61 HA 0.05 0.10 0.90 -0.75 4.34 4.64 1utdK1 ALA 61 HB3 0.02 -0.00 -0.29 -0.04 1.41 1.10 1utdK1 TYR 62 H 0.16 0.67 0.31 -0.55 8.29 8.87 1utdK1 TYR 62 HA 0.00 0.13 0.97 -0.75 4.56 4.91 1utdK1 TYR 62 HB2 0.00 -0.01 0.09 -0.04 3.06 3.11 1utdK1 TYR 62 HB3 0.01 -0.04 0.19 -0.04 2.98 3.10 1utdK1 TYR 62 HD2 0.01 -0.03 -0.10 -0.04 7.15 6.99 1utdK1 TYR 62 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 1utdK1 ILE 63 H -0.30 0.63 0.42 -0.55 8.25 8.45 1utdK1 ILE 63 HA -0.02 0.38 1.13 -0.75 4.18 4.91 1utdK1 ILE 63 HB -0.09 0.09 0.12 -0.04 1.89 1.97 1utdK1 ILE 63 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 1utdK1 ILE 63 HG13 -0.01 -0.12 -0.51 -0.04 1.21 0.52 1utdK1 ILE 63 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1utdK1 ILE 63 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1utdK1 GLN 64 H -0.02 0.52 0.38 -0.55 8.47 8.80 1utdK1 GLN 64 HA -0.10 0.25 0.99 -0.75 4.36 4.75 1utdK1 GLN 64 HB2 0.03 -0.07 0.14 -0.04 2.15 2.20 1utdK1 GLN 64 HB3 -0.01 0.06 0.02 -0.04 2.02 2.04 1utdK1 GLN 64 HG2 0.03 0.01 -0.06 -0.04 2.40 2.34 1utdK1 GLN 64 HG3 0.04 -0.05 -0.28 -0.04 2.39 2.05 1utdK1 GLN 64 HE21 0.12 -0.00 -0.06 -0.04 6.97 7.00 1utdK1 GLN 64 HE22 0.20 0.00 -0.06 -0.04 7.69 7.78 1utdK1 THR 65 H -0.08 0.71 0.30 -0.55 8.28 8.66 1utdK1 THR 65 HA -0.20 0.26 0.67 -0.75 4.39 4.37 1utdK1 THR 65 HB -0.18 -0.01 0.22 -0.04 4.32 4.31 1utdK1 THR 65 HG23 -0.05 0.03 -0.16 -0.04 1.22 1.00 1utdK1 ARG 66 H -0.30 0.20 0.18 -0.55 8.46 7.99 1utdK1 ARG 66 HA -0.16 0.09 0.50 -0.75 4.34 4.02 1utdK1 ARG 66 HB2 -0.27 -0.00 0.19 -0.04 1.90 1.78 1utdK1 ARG 66 HB3 -0.51 -0.00 0.06 -0.04 1.80 1.31 1utdK1 ARG 66 HG2 -0.09 0.03 -0.02 -0.04 1.67 1.55 1utdK1 ARG 66 HG3 -0.10 0.02 0.10 -0.04 1.67 1.65 1utdK1 ARG 66 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.07 1utdK1 ARG 66 HD3 -0.08 0.01 0.01 -0.04 3.22 3.12 1utdK1 HIS 67 H -0.27 0.01 -0.34 -0.55 8.41 7.27 1utdK1 HIS 67 HA -0.02 0.17 0.65 -0.75 4.63 4.67 1utdK1 HIS 67 HB2 -0.02 0.01 -0.03 -0.04 3.26 3.18 1utdK1 HIS 67 HB3 -0.02 0.03 0.10 -0.04 3.20 3.27 1utdK1 HIS 67 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.92 1utdK1 HIS 67 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 1utdK1 GLY 68 H -0.03 0.37 -0.22 -0.55 8.43 8.00 1utdK1 GLY 68 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1utdK1 GLY 68 HA3 0.00 0.22 0.97 -0.51 4.01 4.70 1utdK1 VAL 69 H -0.04 0.14 0.20 -0.55 8.24 7.99 1utdK1 VAL 69 HA -0.17 0.33 1.02 -0.75 4.13 4.56 1utdK1 VAL 69 HB -0.44 0.04 0.09 -0.04 2.12 1.77 1utdK1 VAL 69 HG13 -0.04 -0.01 0.00 -0.04 0.97 0.88 1utdK1 VAL 69 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.90 1utdK1 ILE 70 H -0.21 0.71 0.42 -0.55 8.25 8.61 1utdK1 ILE 70 HA -0.08 0.09 0.50 -0.75 4.18 3.93 1utdK1 ILE 70 HB -0.04 0.06 -0.13 -0.04 1.89 1.74 1utdK1 ILE 70 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 1utdK1 ILE 70 HG13 -0.04 0.05 -0.01 -0.04 1.21 1.17 1utdK1 ILE 70 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1utdK1 ILE 70 HD13 -0.02 0.00 0.07 -0.04 0.88 0.89 1utdK1 GLU 71 H -0.05 0.20 0.16 -0.55 8.60 8.37 1utdK1 GLU 71 HA -0.05 0.24 1.19 -0.75 4.29 4.92 1utdK1 GLU 71 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 1utdK1 GLU 71 HB3 0.04 0.12 0.10 -0.04 1.99 2.21 1utdK1 GLU 71 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 1utdK1 GLU 71 HG3 -0.11 -0.13 -0.32 -0.04 2.34 1.74 1utdK1 SER 72 H -0.01 0.31 0.23 -0.55 8.46 8.45 1utdK1 SER 72 HA -0.00 0.14 0.88 -0.75 4.49 4.75 1utdK1 SER 72 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 1utdK1 SER 72 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 1utdK1 GLU 73 H -0.00 0.26 0.16 -0.55 8.60 8.47 1utdK1 GLU 73 HA 0.01 0.06 0.72 -0.75 4.29 4.33 1utdK1 GLU 73 HB2 0.00 0.06 -0.06 -0.04 2.09 2.06 1utdK1 GLU 73 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 1utdK1 GLU 73 HG2 0.00 -0.08 -0.23 -0.04 2.34 2.00 1utdK1 GLU 73 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 1utdK1 GLY 74 H 0.00 0.11 -0.09 -0.55 8.43 7.90 1utdK1 GLY 74 HA2 -0.01 -0.01 0.14 -0.51 4.01 3.63 1utdK1 GLY 74 HA3 -0.01 0.04 0.16 -0.51 4.01 3.69