============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 -0.829 -7.796 -2.672 -99.200 -91.000 PHE 10 1.000 0.745 5.450 -0.236 -99.200 -91.000 TYR 37 0.840 9.424 0.849 -4.277 -99.200 -91.000 PHE 45 1.000 3.064 -0.052 0.835 -99.200 -91.000 PHE 57 1.000 -4.062 -0.720 -0.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1itpA4 GLY 1 H 0.04 0.00 0.02 -0.55 8.43 7.94 1itpA4 GLY 1 HA2 0.03 -0.02 0.23 -0.51 4.01 3.75 1itpA4 GLY 1 HA3 0.03 -0.07 0.16 -0.51 4.01 3.63 1itpA4 SER 2 H 0.06 0.05 0.05 -0.55 8.46 8.08 1itpA4 SER 2 HA 0.05 0.10 0.36 -0.75 4.49 4.25 1itpA4 SER 2 HB2 0.11 0.16 0.21 -0.04 3.95 4.39 1itpA4 SER 2 HB3 0.05 -0.08 0.13 -0.04 3.93 3.99 1itpA4 ALA 3 H 0.13 0.31 0.23 -0.55 8.40 8.53 1itpA4 ALA 3 HA 0.10 0.23 0.70 -0.75 4.34 4.61 1itpA4 ALA 3 HB3 0.16 -0.04 0.20 -0.04 1.41 1.69 1itpA4 GLY 4 H 0.13 0.21 -0.80 -0.55 8.43 7.42 1itpA4 GLY 4 HA2 0.06 0.05 0.27 -0.51 4.01 3.88 1itpA4 GLY 4 HA3 0.01 0.33 0.79 -0.51 4.01 4.63 1itpA4 LYS 5 H -0.04 0.29 0.12 -0.55 8.42 8.24 1itpA4 LYS 5 HA 0.28 0.15 1.12 -0.75 4.32 5.12 1itpA4 LYS 5 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1itpA4 LYS 5 HB3 0.09 0.05 0.12 -0.04 1.79 2.00 1itpA4 LYS 5 HG2 0.11 -0.03 -0.30 -0.04 1.46 1.19 1itpA4 LYS 5 HG3 0.06 -0.06 -0.18 -0.04 1.46 1.25 1itpA4 LYS 5 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 1itpA4 LYS 5 HD3 0.06 -0.06 -0.10 -0.04 1.68 1.54 1itpA4 LYS 5 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 1itpA4 LYS 5 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1itpA4 PHE 6 H 0.35 0.58 0.32 -0.55 8.34 9.04 1itpA4 PHE 6 HA 0.01 0.15 0.88 -0.75 4.62 4.91 1itpA4 PHE 6 HB2 0.08 0.02 -0.14 -0.04 3.15 3.07 1itpA4 PHE 6 HB3 0.03 -0.03 -0.08 -0.04 3.06 2.93 1itpA4 PHE 6 HD2 0.07 -0.02 -0.29 -0.04 7.28 7.00 1itpA4 PHE 6 HE2 0.04 0.17 -0.43 -0.04 7.38 7.13 1itpA4 PHE 6 HZ 0.03 0.07 -0.20 -0.04 7.32 7.18 1itpA4 ILE 7 H 0.06 0.29 -0.07 -0.55 8.25 7.98 1itpA4 ILE 7 HA -0.12 0.30 1.01 -0.75 4.18 4.62 1itpA4 ILE 7 HB -0.04 -0.03 0.16 -0.04 1.89 1.94 1itpA4 ILE 7 HG12 0.06 0.09 -0.45 -0.04 1.49 1.15 1itpA4 ILE 7 HG13 -0.00 0.02 -0.28 -0.04 1.21 0.91 1itpA4 ILE 7 HG23 0.11 0.05 -0.04 -0.04 0.93 1.01 1itpA4 ILE 7 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1itpA4 VAL 8 H -0.69 0.27 0.17 -0.55 8.24 7.43 1itpA4 VAL 8 HA -0.25 0.19 1.11 -0.75 4.13 4.42 1itpA4 VAL 8 HB -0.36 0.03 0.16 -0.04 2.12 1.91 1itpA4 VAL 8 HG13 -0.33 -0.02 -0.15 -0.04 0.97 0.44 1itpA4 VAL 8 HG23 -0.99 0.02 -0.12 -0.04 0.95 -0.18 1itpA4 ILE 9 H -0.40 0.38 0.43 -0.55 8.25 8.11 1itpA4 ILE 9 HA -0.38 0.15 1.00 -0.75 4.18 4.21 1itpA4 ILE 9 HB -0.18 0.05 -0.07 -0.04 1.89 1.65 1itpA4 ILE 9 HG12 -0.07 -0.02 -0.10 -0.04 1.49 1.26 1itpA4 ILE 9 HG13 -0.02 0.10 -0.39 -0.04 1.21 0.86 1itpA4 ILE 9 HG23 -0.08 -0.08 -0.10 -0.04 0.93 0.64 1itpA4 ILE 9 HD13 -0.14 0.03 -0.24 -0.04 0.88 0.49 1itpA4 PHE 10 H 0.05 0.59 0.41 -0.55 8.34 8.83 1itpA4 PHE 10 HA 0.01 0.12 1.25 -0.75 4.62 5.24 1itpA4 PHE 10 HB2 0.02 0.12 0.20 -0.04 3.15 3.45 1itpA4 PHE 10 HB3 0.02 -0.03 0.19 -0.04 3.06 3.20 1itpA4 PHE 10 HD2 0.04 0.23 -0.02 -0.04 7.28 7.49 1itpA4 PHE 10 HE2 0.16 -0.04 -0.13 -0.04 7.38 7.32 1itpA4 PHE 10 HZ 0.23 -0.02 -0.14 -0.04 7.32 7.34 1itpA4 LYS 11 H 0.13 0.18 -0.04 -0.55 8.42 8.14 1itpA4 LYS 11 HA 0.05 0.09 0.30 -0.75 4.32 4.01 1itpA4 LYS 11 HB2 0.04 0.00 0.08 -0.04 1.87 1.96 1itpA4 LYS 11 HB3 0.05 0.07 -0.08 -0.04 1.79 1.79 1itpA4 LYS 11 HG2 0.11 0.05 -0.08 -0.04 1.46 1.49 1itpA4 LYS 11 HG3 0.06 -0.35 -0.12 -0.04 1.46 1.01 1itpA4 LYS 11 HD2 0.06 -0.01 -0.38 -0.04 1.69 1.32 1itpA4 LYS 11 HD3 0.06 0.15 -0.25 -0.04 1.68 1.60 1itpA4 LYS 11 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 1itpA4 LYS 11 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.91 1itpA4 ASN 12 H 0.04 0.15 0.09 -0.55 8.53 8.26 1itpA4 ASN 12 HA 0.04 0.26 0.70 -0.75 4.76 5.01 1itpA4 ASN 12 HB2 0.02 -0.04 0.13 -0.04 2.88 2.95 1itpA4 ASN 12 HB3 0.02 0.01 0.19 -0.04 2.79 2.97 1itpA4 ASN 12 HD21 0.03 -0.04 -0.09 -0.04 7.03 6.88 1itpA4 ASN 12 HD22 0.02 0.09 -0.08 -0.04 7.74 7.73 1itpA4 ASP 13 H 0.05 -0.09 -0.70 -0.55 8.40 7.11 1itpA4 ASP 13 HA 0.02 0.26 0.95 -0.75 4.63 5.11 1itpA4 ASP 13 HB2 0.03 -0.03 -0.12 -0.04 2.71 2.55 1itpA4 ASP 13 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.61 1itpA4 VAL 14 H 0.05 -0.09 -0.06 -0.55 8.24 7.59 1itpA4 VAL 14 HA -0.00 -0.01 0.33 -0.75 4.13 3.69 1itpA4 VAL 14 HB 0.03 0.01 0.14 -0.04 2.12 2.25 1itpA4 VAL 14 HG13 0.09 -0.04 -0.05 -0.04 0.97 0.93 1itpA4 VAL 14 HG23 -0.21 -0.03 -0.05 -0.04 0.95 0.62 1itpA4 SER 15 H -0.05 -0.01 0.17 -0.55 8.46 8.03 1itpA4 SER 15 HA -0.02 0.35 0.73 -0.75 4.49 4.79 1itpA4 SER 15 HB2 -0.02 0.07 0.18 -0.04 3.95 4.13 1itpA4 SER 15 HB3 -0.03 0.10 0.14 -0.04 3.93 4.11 1itpA4 GLU 16 H -0.03 0.18 0.18 -0.55 8.60 8.38 1itpA4 GLU 16 HA -0.05 0.22 0.53 -0.75 4.29 4.23 1itpA4 GLU 16 HB2 -0.02 0.06 0.16 -0.04 2.09 2.24 1itpA4 GLU 16 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 1itpA4 GLU 16 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 1itpA4 GLU 16 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 1itpA4 ASP 17 H -0.04 0.14 0.08 -0.55 8.40 8.03 1itpA4 ASP 17 HA -0.05 0.12 0.33 -0.75 4.63 4.29 1itpA4 ASP 17 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.67 1itpA4 ASP 17 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.65 1itpA4 LYS 18 H -0.07 -0.00 -0.49 -0.55 8.42 7.30 1itpA4 LYS 18 HA -0.07 0.09 0.36 -0.75 4.32 3.95 1itpA4 LYS 18 HB2 -0.07 -0.14 0.05 -0.04 1.87 1.67 1itpA4 LYS 18 HB3 -0.12 0.10 -0.04 -0.04 1.79 1.69 1itpA4 LYS 18 HG2 -0.03 0.06 0.03 -0.04 1.46 1.48 1itpA4 LYS 18 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 1itpA4 LYS 18 HD2 -0.03 0.04 -0.05 -0.04 1.69 1.61 1itpA4 LYS 18 HD3 -0.04 -0.12 0.00 -0.04 1.68 1.49 1itpA4 LYS 18 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1itpA4 LYS 18 HE3 -0.02 0.01 0.02 -0.04 2.99 2.97 1itpA4 ILE 19 H -0.17 0.36 -0.34 -0.55 8.25 7.56 1itpA4 ILE 19 HA -0.56 0.01 0.33 -0.75 4.18 3.21 1itpA4 ILE 19 HB -0.17 0.17 0.22 -0.04 1.89 2.07 1itpA4 ILE 19 HG12 -0.37 -0.05 -0.08 -0.04 1.49 0.95 1itpA4 ILE 19 HG13 -0.81 -0.04 -0.02 -0.04 1.21 0.30 1itpA4 ILE 19 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 1itpA4 ILE 19 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1itpA4 ARG 20 H -0.11 0.50 -0.09 -0.55 8.46 8.21 1itpA4 ARG 20 HA -0.09 0.02 0.30 -0.75 4.34 3.81 1itpA4 ARG 20 HB2 -0.06 0.07 0.07 -0.04 1.90 1.93 1itpA4 ARG 20 HB3 -0.06 -0.01 0.01 -0.04 1.80 1.70 1itpA4 ARG 20 HG2 -0.06 -0.03 -0.00 -0.04 1.67 1.54 1itpA4 ARG 20 HG3 -0.05 0.05 -0.02 -0.04 1.67 1.61 1itpA4 ARG 20 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 1itpA4 ARG 20 HD3 -0.04 0.00 -0.01 -0.04 3.22 3.13 1itpA4 GLU 21 H -0.10 0.35 -0.62 -0.55 8.60 7.69 1itpA4 GLU 21 HA -0.05 0.02 0.45 -0.75 4.29 3.95 1itpA4 GLU 21 HB2 -0.07 0.09 0.29 -0.04 2.09 2.36 1itpA4 GLU 21 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.86 1itpA4 GLU 21 HG2 -0.04 -0.05 -0.02 -0.04 2.34 2.19 1itpA4 GLU 21 HG3 -0.04 -0.01 -0.16 -0.04 2.34 2.09 1itpA4 THR 22 H -0.10 0.77 0.15 -0.55 8.28 8.56 1itpA4 THR 22 HA 0.01 -0.03 0.33 -0.75 4.39 3.94 1itpA4 THR 22 HB -0.13 0.13 0.10 -0.04 4.32 4.38 1itpA4 THR 22 HG23 0.22 -0.03 -0.06 -0.04 1.22 1.31 1itpA4 LYS 23 H -0.13 0.46 -0.59 -0.55 8.42 7.61 1itpA4 LYS 23 HA -0.31 -0.01 0.35 -0.75 4.32 3.59 1itpA4 LYS 23 HB2 -0.18 0.14 0.05 -0.04 1.87 1.85 1itpA4 LYS 23 HB3 -0.22 -0.01 -0.07 -0.04 1.79 1.45 1itpA4 LYS 23 HG2 -0.44 -0.03 -0.09 -0.04 1.46 0.86 1itpA4 LYS 23 HG3 -0.99 -0.05 -0.08 -0.04 1.46 0.30 1itpA4 LYS 23 HD2 -0.05 -0.08 -0.14 -0.04 1.69 1.37 1itpA4 LYS 23 HD3 -0.14 0.27 -0.05 -0.04 1.68 1.72 1itpA4 LYS 23 HE2 -0.08 -0.00 -0.37 -0.04 2.99 2.49 1itpA4 LYS 23 HE3 -0.06 -0.04 -0.14 -0.04 2.99 2.71 1itpA4 ASP 24 H -0.09 0.57 0.06 -0.55 8.40 8.39 1itpA4 ASP 24 HA -0.07 -0.01 0.38 -0.75 4.63 4.18 1itpA4 ASP 24 HB2 -0.05 0.14 0.29 -0.04 2.71 3.05 1itpA4 ASP 24 HB3 -0.04 -0.05 -0.05 -0.04 2.70 2.52 1itpA4 GLU 25 H -0.04 0.82 -0.25 -0.55 8.60 8.59 1itpA4 GLU 25 HA -0.01 0.00 0.30 -0.75 4.29 3.84 1itpA4 GLU 25 HB2 0.00 0.03 -0.02 -0.04 2.09 2.06 1itpA4 GLU 25 HB3 0.04 -0.00 -0.06 -0.04 1.99 1.93 1itpA4 GLU 25 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.27 1itpA4 GLU 25 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1itpA4 VAL 26 H -0.03 0.49 -0.31 -0.55 8.24 7.84 1itpA4 VAL 26 HA 0.03 -0.07 0.56 -0.75 4.13 3.90 1itpA4 VAL 26 HB -0.01 0.16 0.13 -0.04 2.12 2.36 1itpA4 VAL 26 HG13 -0.07 0.06 -0.33 -0.04 0.97 0.59 1itpA4 VAL 26 HG23 0.12 -0.08 0.04 -0.04 0.95 0.99 1itpA4 ILE 27 H -0.06 0.57 -0.01 -0.55 8.25 8.20 1itpA4 ILE 27 HA -0.03 0.26 0.39 -0.75 4.18 4.04 1itpA4 ILE 27 HB -0.05 0.04 0.17 -0.04 1.89 2.01 1itpA4 ILE 27 HG12 -0.10 0.15 -0.03 -0.04 1.49 1.47 1itpA4 ILE 27 HG13 -0.09 -0.10 -0.20 -0.04 1.21 0.78 1itpA4 ILE 27 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1itpA4 ILE 27 HD13 -0.07 -0.02 0.03 -0.04 0.88 0.78 1itpA4 ALA 28 H -0.02 0.56 -0.32 -0.55 8.40 8.07 1itpA4 ALA 28 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1itpA4 ALA 28 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1itpA4 GLU 29 H -0.00 0.35 -0.17 -0.55 8.60 8.23 1itpA4 GLU 29 HA 0.00 -0.03 0.43 -0.75 4.29 3.94 1itpA4 GLU 29 HB2 0.02 0.20 0.22 -0.04 2.09 2.48 1itpA4 GLU 29 HB3 0.02 -0.17 0.31 -0.04 1.99 2.11 1itpA4 GLU 29 HG2 0.01 -0.18 -0.03 -0.04 2.34 2.10 1itpA4 GLU 29 HG3 0.00 0.02 -0.10 -0.04 2.34 2.23 1itpA4 GLY 30 H 0.00 0.63 0.07 -0.55 8.43 8.59 1itpA4 GLY 30 HA2 0.00 0.13 0.43 -0.51 4.01 4.06 1itpA4 GLY 30 HA3 0.00 -0.17 0.32 -0.51 4.01 3.64 1itpA4 GLY 31 H 0.00 -0.10 0.10 -0.55 8.43 7.89 1itpA4 GLY 31 HA2 0.01 -0.08 0.18 -0.51 4.01 3.61 1itpA4 GLY 31 HA3 0.01 -0.06 0.36 -0.51 4.01 3.81 1itpA4 THR 32 H 0.04 0.44 0.32 -0.55 8.28 8.53 1itpA4 THR 32 HA -0.02 0.25 0.80 -0.75 4.39 4.66 1itpA4 THR 32 HB 0.02 -0.08 0.06 -0.04 4.32 4.28 1itpA4 THR 32 HG23 -0.00 0.07 0.07 -0.04 1.22 1.31 1itpA4 ILE 33 H -0.03 0.32 0.19 -0.55 8.25 8.19 1itpA4 ILE 33 HA 0.03 0.04 0.95 -0.75 4.18 4.45 1itpA4 ILE 33 HB -0.10 0.02 0.02 -0.04 1.89 1.80 1itpA4 ILE 33 HG12 -0.16 -0.12 -0.69 -0.04 1.49 0.48 1itpA4 ILE 33 HG13 -0.29 -0.00 -0.17 -0.04 1.21 0.71 1itpA4 ILE 33 HG23 -0.11 0.01 -0.06 -0.04 0.93 0.74 1itpA4 ILE 33 HD13 -0.69 -0.01 -0.13 -0.04 0.88 0.01 1itpA4 THR 34 H 0.05 0.28 0.53 -0.55 8.28 8.58 1itpA4 THR 34 HA -0.00 0.21 1.00 -0.75 4.39 4.84 1itpA4 THR 34 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1itpA4 THR 34 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.09 1itpA4 ASN 35 H 0.01 0.66 0.50 -0.55 8.53 9.15 1itpA4 ASN 35 HA -0.06 0.17 0.75 -0.75 4.76 4.86 1itpA4 ASN 35 HB2 -0.13 -0.05 0.00 -0.04 2.88 2.66 1itpA4 ASN 35 HB3 -0.18 0.04 0.12 -0.04 2.79 2.73 1itpA4 ASN 35 HD21 -0.05 -0.02 0.09 -0.04 7.03 7.01 1itpA4 ASN 35 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.70 1itpA4 GLU 36 H -0.15 0.26 0.24 -0.55 8.60 8.41 1itpA4 GLU 36 HA -0.10 0.02 1.09 -0.75 4.29 4.55 1itpA4 GLU 36 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 1itpA4 GLU 36 HB3 -0.03 -0.00 -0.13 -0.04 1.99 1.79 1itpA4 GLU 36 HG2 0.01 -0.02 -0.42 -0.04 2.34 1.87 1itpA4 GLU 36 HG3 0.00 0.02 -0.09 -0.04 2.34 2.24 1itpA4 TYR 37 H 0.13 0.74 0.33 -0.55 8.29 8.94 1itpA4 TYR 37 HA 0.04 0.16 0.93 -0.75 4.56 4.94 1itpA4 TYR 37 HB2 0.06 -0.04 -0.02 -0.04 3.06 3.02 1itpA4 TYR 37 HB3 0.03 -0.01 -0.04 -0.04 2.98 2.92 1itpA4 TYR 37 HD2 0.00 -0.01 -0.29 -0.04 7.15 6.82 1itpA4 TYR 37 HE2 -0.02 0.05 -0.23 -0.04 6.85 6.61 1itpA4 ASN 38 H 0.10 0.20 -0.02 -0.55 8.53 8.26 1itpA4 ASN 38 HA 0.09 0.21 0.90 -0.75 4.76 5.20 1itpA4 ASN 38 HB2 0.04 0.03 0.13 -0.04 2.88 3.04 1itpA4 ASN 38 HB3 0.04 -0.02 0.05 -0.04 2.79 2.82 1itpA4 ASN 38 HD21 0.04 0.01 0.07 -0.04 7.03 7.10 1itpA4 ASN 38 HD22 0.04 0.02 0.22 -0.04 7.74 7.99 1itpA4 MET 39 H 0.09 0.63 0.12 -0.55 8.47 8.77 1itpA4 MET 39 HA 0.05 0.23 1.01 -0.75 4.52 5.06 1itpA4 MET 39 HB2 0.05 0.18 0.15 -0.04 2.15 2.48 1itpA4 MET 39 HB3 0.03 -0.26 0.11 -0.04 2.03 1.86 1itpA4 MET 39 HG2 0.04 0.07 0.01 -0.04 2.63 2.71 1itpA4 MET 39 HG3 0.09 -0.06 -0.23 -0.04 2.56 2.31 1itpA4 MET 39 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 1itpA4 PRO 40 HA 0.02 0.16 0.50 -0.51 4.44 4.62 1itpA4 PRO 40 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1itpA4 PRO 40 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1itpA4 PRO 40 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1itpA4 PRO 40 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1itpA4 PRO 40 HD2 0.02 0.03 0.24 -0.04 3.68 3.93 1itpA4 PRO 40 HD3 0.03 0.22 0.26 -0.04 3.65 4.11 1itpA4 GLY 41 H 0.02 0.01 -0.13 -0.55 8.43 7.79 1itpA4 GLY 41 HA2 0.01 0.22 0.78 -0.51 4.01 4.51 1itpA4 GLY 41 HA3 0.00 -0.00 0.24 -0.51 4.01 3.74 1itpA4 MET 42 H 0.02 -0.01 -0.28 -0.55 8.47 7.66 1itpA4 MET 42 HA 0.01 0.20 0.83 -0.75 4.52 4.81 1itpA4 MET 42 HB2 -0.04 0.03 -0.20 -0.04 2.15 1.90 1itpA4 MET 42 HB3 -0.01 -0.06 -0.00 -0.04 2.03 1.91 1itpA4 MET 42 HG2 -0.03 -0.03 -0.10 -0.04 2.63 2.43 1itpA4 MET 42 HG3 -0.10 0.03 -0.07 -0.04 2.56 2.38 1itpA4 MET 42 HE3 -0.38 0.01 -0.11 -0.04 2.10 1.58 1itpA4 LYS 43 H 0.06 0.19 0.05 -0.55 8.42 8.17 1itpA4 LYS 43 HA 0.14 0.31 1.10 -0.75 4.32 5.11 1itpA4 LYS 43 HB2 0.09 0.02 -0.06 -0.04 1.87 1.88 1itpA4 LYS 43 HB3 0.18 -0.00 0.22 -0.04 1.79 2.15 1itpA4 LYS 43 HG2 0.07 -0.06 -0.01 -0.04 1.46 1.42 1itpA4 LYS 43 HG3 0.10 0.03 0.16 -0.04 1.46 1.72 1itpA4 LYS 43 HD2 0.06 0.34 -0.04 -0.04 1.69 2.00 1itpA4 LYS 43 HD3 0.05 -0.01 -0.08 -0.04 1.68 1.59 1itpA4 LYS 43 HE2 0.03 -0.08 -0.03 -0.04 2.99 2.86 1itpA4 LYS 43 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.91 1itpA4 GLY 44 H 0.24 0.46 0.24 -0.55 8.43 8.82 1itpA4 GLY 44 HA2 0.28 0.09 0.75 -0.51 4.01 4.62 1itpA4 GLY 44 HA3 0.07 0.10 0.51 -0.51 4.01 4.19 1itpA4 PHE 45 H -0.15 0.62 0.35 -0.55 8.34 8.60 1itpA4 PHE 45 HA -0.08 -0.06 0.75 -0.75 4.62 4.48 1itpA4 PHE 45 HB2 -0.01 0.12 0.22 -0.04 3.15 3.43 1itpA4 PHE 45 HB3 0.11 0.01 -0.25 -0.04 3.06 2.89 1itpA4 PHE 45 HD2 0.17 0.03 -0.32 -0.04 7.28 7.12 1itpA4 PHE 45 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.15 1itpA4 PHE 45 HZ -0.19 -0.03 -0.14 -0.04 7.32 6.92 1itpA4 ALA 46 H 0.07 0.80 0.32 -0.55 8.40 9.05 1itpA4 ALA 46 HA 0.08 0.28 1.06 -0.75 4.34 5.00 1itpA4 ALA 46 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.34 1itpA4 GLY 47 H 0.20 0.51 0.33 -0.55 8.43 8.92 1itpA4 GLY 47 HA2 0.10 0.03 0.44 -0.51 4.01 4.08 1itpA4 GLY 47 HA3 0.15 0.05 0.61 -0.51 4.01 4.31 1itpA4 GLU 48 H 0.11 0.22 -0.03 -0.55 8.60 8.35 1itpA4 GLU 48 HA 0.23 0.26 1.09 -0.75 4.29 5.12 1itpA4 GLU 48 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 1itpA4 GLU 48 HB3 0.09 -0.02 0.06 -0.04 1.99 2.07 1itpA4 GLU 48 HG2 0.10 -0.08 0.01 -0.04 2.34 2.32 1itpA4 GLU 48 HG3 0.12 0.05 -0.17 -0.04 2.34 2.30 1itpA4 LEU 49 H 0.31 0.53 0.20 -0.55 8.37 8.86 1itpA4 LEU 49 HA -0.10 0.12 0.78 -0.75 4.35 4.39 1itpA4 LEU 49 HB2 -0.50 -0.03 -0.18 -0.04 1.64 0.90 1itpA4 LEU 49 HB3 -1.22 -0.05 0.09 -0.04 1.64 0.42 1itpA4 LEU 49 HG 0.09 0.25 0.00 -0.04 1.64 1.94 1itpA4 LEU 49 HD13 0.23 -0.00 -0.19 -0.04 0.93 0.92 1itpA4 LEU 49 HD23 0.22 -0.01 -0.01 -0.04 0.89 1.05 1itpA4 THR 50 H -0.50 0.19 0.20 -0.55 8.28 7.62 1itpA4 THR 50 HA -0.03 0.25 0.61 -0.75 4.39 4.47 1itpA4 THR 50 HB -0.05 -0.19 0.11 -0.04 4.32 4.16 1itpA4 THR 50 HG23 0.03 0.04 0.16 -0.04 1.22 1.40 1itpA4 PRO 51 HA 0.01 0.12 0.57 -0.51 4.44 4.63 1itpA4 PRO 51 HB2 0.00 0.09 0.02 -0.04 2.28 2.35 1itpA4 PRO 51 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 1itpA4 PRO 51 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1itpA4 PRO 51 HG3 0.05 0.12 0.10 -0.04 2.03 2.27 1itpA4 PRO 51 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 1itpA4 PRO 51 HD3 0.08 0.21 0.27 -0.04 3.65 4.16 1itpA4 GLN 52 H -0.05 0.13 -0.05 -0.55 8.47 7.95 1itpA4 GLN 52 HA -0.07 0.17 0.47 -0.75 4.36 4.19 1itpA4 GLN 52 HB2 -0.03 0.05 0.09 -0.04 2.15 2.21 1itpA4 GLN 52 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.95 1itpA4 GLN 52 HG2 -0.04 0.02 0.01 -0.04 2.40 2.35 1itpA4 GLN 52 HG3 -0.02 0.07 -0.02 -0.04 2.39 2.37 1itpA4 GLN 52 HE21 -0.02 0.00 -0.09 -0.04 6.97 6.82 1itpA4 GLN 52 HE22 -0.02 0.04 -0.13 -0.04 7.69 7.54 1itpA4 SER 53 H -0.09 0.03 -0.12 -0.55 8.46 7.72 1itpA4 SER 53 HA -0.07 0.14 0.31 -0.75 4.49 4.12 1itpA4 SER 53 HB2 -0.07 -0.17 0.12 -0.04 3.95 3.80 1itpA4 SER 53 HB3 0.24 0.07 -0.04 -0.04 3.93 4.16 1itpA4 LEU 54 H -0.28 0.25 -0.45 -0.55 8.37 7.33 1itpA4 LEU 54 HA -1.45 0.02 0.31 -0.75 4.35 2.46 1itpA4 LEU 54 HB2 -0.15 0.12 0.19 -0.04 1.64 1.75 1itpA4 LEU 54 HB3 -0.16 0.05 0.05 -0.04 1.64 1.54 1itpA4 LEU 54 HG 0.11 -0.02 -0.03 -0.04 1.64 1.66 1itpA4 LEU 54 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.80 1itpA4 LEU 54 HD23 0.23 -0.00 -0.02 -0.04 0.89 1.06 1itpA4 THR 55 H -0.21 0.45 -0.02 -0.55 8.28 7.96 1itpA4 THR 55 HA -0.14 -0.06 0.36 -0.75 4.39 3.80 1itpA4 THR 55 HB -0.11 0.15 0.12 -0.04 4.32 4.43 1itpA4 THR 55 HG23 -0.06 -0.01 0.05 -0.04 1.22 1.17 1itpA4 LYS 56 H -0.35 0.25 -1.04 -0.55 8.42 6.73 1itpA4 LYS 56 HA -0.08 0.02 0.43 -0.75 4.32 3.94 1itpA4 LYS 56 HB2 -0.13 -0.02 0.15 -0.04 1.87 1.83 1itpA4 LYS 56 HB3 -0.07 0.00 0.23 -0.04 1.79 1.92 1itpA4 LYS 56 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.43 1itpA4 LYS 56 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.42 1itpA4 LYS 56 HD2 0.07 -0.01 -0.23 -0.04 1.69 1.48 1itpA4 LYS 56 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 1itpA4 LYS 56 HE2 0.23 0.01 -0.01 -0.04 2.99 3.17 1itpA4 LYS 56 HE3 0.32 -0.03 -0.13 -0.04 2.99 3.10 1itpA4 PHE 57 H -0.80 0.40 0.19 -0.55 8.34 7.58 1itpA4 PHE 57 HA 0.05 0.10 0.63 -0.75 4.62 4.65 1itpA4 PHE 57 HB2 0.08 -0.08 0.12 -0.04 3.15 3.23 1itpA4 PHE 57 HB3 0.10 0.00 0.05 -0.04 3.06 3.18 1itpA4 PHE 57 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.11 1itpA4 PHE 57 HE2 0.00 -0.09 -0.14 -0.04 7.38 7.11 1itpA4 PHE 57 HZ -0.07 -0.11 -0.17 -0.04 7.32 6.93 1itpA4 GLN 58 H -0.25 0.37 -0.64 -0.55 8.47 7.40 1itpA4 GLN 58 HA 0.06 0.09 0.69 -0.75 4.36 4.44 1itpA4 GLN 58 HB2 -0.21 -0.02 -0.64 -0.04 2.15 1.24 1itpA4 GLN 58 HB3 -0.06 0.03 -0.17 -0.04 2.02 1.78 1itpA4 GLN 58 HG2 0.04 0.00 -0.08 -0.04 2.40 2.33 1itpA4 GLN 58 HG3 -0.23 -0.09 -0.21 -0.04 2.39 1.81 1itpA4 GLN 58 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1itpA4 GLN 58 HE22 -0.07 0.03 -0.14 -0.04 7.69 7.46 1itpA4 GLY 59 H -0.06 0.54 0.08 -0.55 8.43 8.45 1itpA4 GLY 59 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 1itpA4 GLY 59 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 1itpA4 LEU 60 H 0.03 0.20 -0.26 -0.55 8.37 7.79 1itpA4 LEU 60 HA 0.03 0.15 0.52 -0.75 4.35 4.29 1itpA4 LEU 60 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 1itpA4 LEU 60 HB3 0.06 0.11 0.09 -0.04 1.64 1.86 1itpA4 LEU 60 HG 0.09 -0.13 -0.32 -0.04 1.64 1.23 1itpA4 LEU 60 HD13 0.05 0.01 -0.00 -0.04 0.93 0.94 1itpA4 LEU 60 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 1itpA4 GLN 61 H 0.05 0.13 -1.02 -0.55 8.47 7.09 1itpA4 GLN 61 HA 0.08 -0.27 0.42 -0.75 4.36 3.84 1itpA4 GLN 61 HB2 0.07 -0.01 0.29 -0.04 2.15 2.46 1itpA4 GLN 61 HB3 0.03 0.13 0.09 -0.04 2.02 2.24 1itpA4 GLN 61 HG2 0.03 0.01 -0.10 -0.04 2.40 2.30 1itpA4 GLN 61 HG3 0.04 0.00 0.19 -0.04 2.39 2.59 1itpA4 GLN 61 HE21 0.01 0.08 -0.07 -0.04 6.97 6.95 1itpA4 GLN 61 HE22 0.02 -0.14 -0.03 -0.04 7.69 7.49 1itpA4 GLY 62 H 0.05 0.29 0.31 -0.55 8.43 8.53 1itpA4 GLY 62 HA2 0.03 0.04 0.41 -0.51 4.01 3.97 1itpA4 GLY 62 HA3 0.03 0.23 0.77 -0.51 4.01 4.53 1itpA4 ASP 63 H 0.06 0.24 -0.13 -0.55 8.40 8.02 1itpA4 ASP 63 HA 0.04 0.21 0.93 -0.75 4.63 5.07 1itpA4 ASP 63 HB2 0.04 0.12 -0.06 -0.04 2.71 2.76 1itpA4 ASP 63 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.69 1itpA4 LEU 64 H 0.08 -0.13 0.06 -0.55 8.37 7.84 1itpA4 LEU 64 HA 0.14 0.11 0.66 -0.75 4.35 4.51 1itpA4 LEU 64 HB2 0.12 0.12 -0.00 -0.04 1.64 1.83 1itpA4 LEU 64 HB3 0.14 0.01 -0.13 -0.04 1.64 1.62 1itpA4 LEU 64 HG 0.30 0.04 -0.31 -0.04 1.64 1.63 1itpA4 LEU 64 HD13 0.23 -0.02 0.01 -0.04 0.93 1.12 1itpA4 LEU 64 HD23 0.22 0.00 -0.04 -0.04 0.89 1.03 1itpA4 ILE 65 H 0.10 0.05 0.22 -0.55 8.25 8.07 1itpA4 ILE 65 HA -0.09 0.48 1.16 -0.75 4.18 4.98 1itpA4 ILE 65 HB 0.07 -0.02 0.23 -0.04 1.89 2.14 1itpA4 ILE 65 HG12 0.17 -0.16 -0.00 -0.04 1.49 1.46 1itpA4 ILE 65 HG13 0.30 0.18 0.06 -0.04 1.21 1.72 1itpA4 ILE 65 HG23 -0.09 0.00 -0.12 -0.04 0.93 0.68 1itpA4 ILE 65 HD13 -0.39 0.04 0.02 -0.04 0.88 0.52 1itpA4 ASP 66 H -0.08 0.26 -0.25 -0.55 8.40 7.78 1itpA4 ASP 66 HA 0.00 0.14 0.55 -0.75 4.63 4.57 1itpA4 ASP 66 HB2 0.01 -0.07 -0.54 -0.04 2.71 2.07 1itpA4 ASP 66 HB3 -0.03 0.05 -0.22 -0.04 2.70 2.46 1itpA4 SER 67 H -0.11 0.09 -0.01 -0.55 8.46 7.88 1itpA4 SER 67 HA -0.04 0.19 0.61 -0.75 4.49 4.50 1itpA4 SER 67 HB2 -0.09 -0.06 -0.08 -0.04 3.95 3.69 1itpA4 SER 67 HB3 -0.06 0.05 -0.07 -0.04 3.93 3.81 1itpA4 ILE 68 H -0.02 0.28 0.09 -0.55 8.25 8.05 1itpA4 ILE 68 HA -0.05 0.12 1.07 -0.75 4.18 4.56 1itpA4 ILE 68 HB 0.05 0.02 -0.05 -0.04 1.89 1.86 1itpA4 ILE 68 HG12 0.19 -0.06 -0.08 -0.04 1.49 1.50 1itpA4 ILE 68 HG13 0.12 -0.02 0.02 -0.04 1.21 1.28 1itpA4 ILE 68 HG23 0.05 -0.00 0.06 -0.04 0.93 0.99 1itpA4 ILE 68 HD13 0.33 0.01 -0.09 -0.04 0.88 1.10 1itpA4 GLU 69 H -0.04 0.61 0.09 -0.55 8.60 8.73 1itpA4 GLU 69 HA -0.02 0.24 0.97 -0.75 4.29 4.73 1itpA4 GLU 69 HB2 -0.06 -0.01 -0.00 -0.04 2.09 1.98 1itpA4 GLU 69 HB3 -0.05 -0.04 0.27 -0.04 1.99 2.13 1itpA4 GLU 69 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.20 1itpA4 GLU 69 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 1itpA4 GLU 70 H 0.05 0.22 -0.21 -0.55 8.60 8.11 1itpA4 GLU 70 HA 0.12 -0.09 0.43 -0.75 4.29 4.00 1itpA4 GLU 70 HB2 0.37 -0.03 0.03 -0.04 2.09 2.42 1itpA4 GLU 70 HB3 0.09 0.08 0.09 -0.04 1.99 2.21 1itpA4 GLU 70 HG2 -0.08 0.10 -0.34 -0.04 2.34 1.98 1itpA4 GLU 70 HG3 -0.23 -0.22 -0.08 -0.04 2.34 1.77 1itpA4 ASP 71 H -0.87 0.16 0.32 -0.55 8.40 7.46 1itpA4 ASP 71 HA -0.22 0.21 0.82 -0.75 4.63 4.69 1itpA4 ASP 71 HB2 -0.16 -0.00 -0.07 -0.04 2.71 2.44 1itpA4 ASP 71 HB3 -0.22 0.17 0.08 -0.04 2.70 2.68 1itpA4 GLY 72 H -1.21 -0.12 -0.07 -0.55 8.43 6.49 1itpA4 GLY 72 HA2 -0.34 -0.06 0.57 -0.51 4.01 3.67 1itpA4 GLY 72 HA3 -0.28 -0.05 0.33 -0.51 4.01 3.49 1itpA4 ILE 73 H -0.09 -0.00 -0.10 -0.55 8.25 7.51 1itpA4 ILE 73 HA -0.02 0.16 0.51 -0.75 4.18 4.08 1itpA4 ILE 73 HB 0.02 -0.04 0.06 -0.04 1.89 1.89 1itpA4 ILE 73 HG12 -0.00 -0.04 -0.05 -0.04 1.49 1.35 1itpA4 ILE 73 HG13 -0.00 0.07 -0.09 -0.04 1.21 1.15 1itpA4 ILE 73 HG23 -0.02 -0.01 0.07 -0.04 0.93 0.93 1itpA4 ILE 73 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 1itpA4 VAL 74 H -0.05 0.50 0.03 -0.55 8.24 8.18 1itpA4 VAL 74 HA -0.04 0.09 0.88 -0.75 4.13 4.29 1itpA4 VAL 74 HB -0.09 0.08 -0.15 -0.04 2.12 1.93 1itpA4 VAL 74 HG13 -0.04 0.02 0.18 -0.04 0.97 1.08 1itpA4 VAL 74 HG23 -0.04 -0.03 -0.02 -0.04 0.95 0.82 1itpA4 THR 75 H -0.02 0.10 -0.18 -0.55 8.28 7.64 1itpA4 THR 75 HA -0.01 -0.08 0.33 -0.75 4.39 3.88 1itpA4 THR 75 HB -0.01 0.30 -0.26 -0.04 4.32 4.31 1itpA4 THR 75 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1itpA4 THR 76 H -0.00 0.04 0.08 -0.55 8.28 7.85 1itpA4 THR 76 HA 0.00 0.12 0.43 -0.75 4.39 4.19 1itpA4 THR 76 HB -0.00 -0.10 0.17 -0.04 4.32 4.35 1itpA4 THR 76 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 1itpA4 GLN 77 H -0.00 -0.03 -0.04 -0.55 8.47 7.86 1itpA4 GLN 77 HA -0.00 0.34 0.69 -0.75 4.36 4.63 1itpA4 GLN 77 HB2 0.00 -0.06 -0.02 -0.04 2.15 2.03 1itpA4 GLN 77 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1itpA4 GLN 77 HG2 0.00 0.00 0.01 -0.04 2.40 2.38 1itpA4 GLN 77 HG3 0.00 0.23 -0.12 -0.04 2.39 2.46 1itpA4 GLN 77 HE21 0.00 0.09 -0.12 -0.04 6.97 6.90 1itpA4 GLN 77 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58