============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 1 1.000 -18.499 -1.640 -9.606 -99.200 -91.000 HIS 5 0.900 -17.059 11.630 -5.043 -99.200 -91.000 HIS 10 0.900 -22.058 8.523 3.119 -99.200 -91.000 TYR 16 0.840 -13.932 7.977 14.569 -99.200 -91.000 PHE 24 1.000 -8.873 7.691 15.491 -99.200 -91.000 PHE 25 1.000 -2.145 11.635 18.991 -99.200 -91.000 TYR 26 0.840 -9.324 12.603 10.883 -99.200 -91.000 TYR 33 0.840 -9.648 30.308 12.467 -99.200 -91.000 TYR 53 0.840 0.498 4.644 -0.267 -99.200 -91.000 TYR 58 0.840 -4.302 11.825 5.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA7 PHE 1 HA -0.01 -0.05 0.20 -0.75 4.62 4.02 1efeA7 PHE 1 HB2 -0.00 -0.01 0.06 -0.04 3.15 3.16 1efeA7 PHE 1 HB3 -0.01 -0.02 0.14 -0.04 3.06 3.13 1efeA7 PHE 1 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 1efeA7 PHE 1 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1efeA7 PHE 1 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 1efeA7 VAL 2 H -0.22 0.16 0.14 -0.55 8.24 7.77 1efeA7 VAL 2 HA -0.09 0.18 0.88 -0.75 4.13 4.35 1efeA7 VAL 2 HB -0.07 -0.12 0.07 -0.04 2.12 1.97 1efeA7 VAL 2 HG13 0.00 0.05 -0.21 -0.04 0.97 0.77 1efeA7 VAL 2 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.82 1efeA7 ASN 3 H -0.12 0.12 0.06 -0.55 8.53 8.04 1efeA7 ASN 3 HA -0.18 0.15 0.58 -0.75 4.76 4.56 1efeA7 ASN 3 HB2 -0.16 -0.03 -0.06 -0.04 2.88 2.59 1efeA7 ASN 3 HB3 -0.17 -0.00 0.17 -0.04 2.79 2.75 1efeA7 ASN 3 HD21 -0.27 -0.03 -0.16 -0.04 7.03 6.53 1efeA7 ASN 3 HD22 -0.51 -0.01 -0.11 -0.04 7.74 7.07 1efeA7 GLN 4 H -0.13 0.06 0.06 -0.55 8.47 7.91 1efeA7 GLN 4 HA -0.15 0.10 0.56 -0.75 4.36 4.12 1efeA7 GLN 4 HB2 -0.13 0.01 0.00 -0.04 2.15 2.00 1efeA7 GLN 4 HB3 -0.17 0.03 0.09 -0.04 2.02 1.93 1efeA7 GLN 4 HG2 -0.09 -0.17 0.08 -0.04 2.40 2.18 1efeA7 GLN 4 HG3 -0.11 0.05 0.03 -0.04 2.39 2.32 1efeA7 GLN 4 HE21 -0.04 -0.08 -0.02 -0.04 6.97 6.80 1efeA7 GLN 4 HE22 -0.02 0.06 -0.03 -0.04 7.69 7.66 1efeA7 HIS 5 H 0.02 0.08 0.14 -0.55 8.41 8.11 1efeA7 HIS 5 HA -0.03 0.10 0.47 -0.75 4.63 4.42 1efeA7 HIS 5 HB2 -0.04 -0.12 0.09 -0.04 3.26 3.16 1efeA7 HIS 5 HB3 -0.01 0.16 -0.11 -0.04 3.20 3.20 1efeA7 HIS 5 HD2 -0.03 -0.09 0.07 -0.04 6.97 6.87 1efeA7 HIS 5 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1efeA7 LEU 6 H 0.05 0.17 0.11 -0.55 8.37 8.16 1efeA7 LEU 6 HA 0.06 0.08 0.45 -0.75 4.35 4.18 1efeA7 LEU 6 HB2 0.04 -0.05 0.25 -0.04 1.64 1.83 1efeA7 LEU 6 HB3 0.04 -0.01 0.13 -0.04 1.64 1.76 1efeA7 LEU 6 HG 0.00 0.07 -0.09 -0.04 1.64 1.58 1efeA7 LEU 6 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1efeA7 LEU 6 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 1efeA7 CYS 7 H 0.10 0.42 0.10 -0.55 8.50 8.57 1efeA7 CYS 7 HA 0.06 0.16 0.64 -0.75 4.58 4.69 1efeA7 CYS 7 HB2 0.07 0.06 -0.32 -0.04 2.97 2.73 1efeA7 CYS 7 HB3 0.05 -0.06 0.00 -0.04 2.97 2.92 1efeA7 GLY 8 H 0.05 0.16 0.13 -0.55 8.43 8.22 1efeA7 GLY 8 HA2 0.04 0.10 0.36 -0.51 4.01 4.00 1efeA7 GLY 8 HA3 0.08 0.04 0.44 -0.51 4.01 4.06 1efeA7 SER 9 H 0.01 0.17 0.24 -0.55 8.46 8.32 1efeA7 SER 9 HA -0.06 0.10 0.49 -0.75 4.49 4.26 1efeA7 SER 9 HB2 -0.15 0.05 0.10 -0.04 3.95 3.91 1efeA7 SER 9 HB3 -0.09 0.01 0.15 -0.04 3.93 3.96 1efeA7 HIS 10 H 0.04 0.19 -0.02 -0.55 8.41 8.06 1efeA7 HIS 10 HA -0.01 0.06 0.41 -0.75 4.63 4.34 1efeA7 HIS 10 HB2 0.02 0.17 0.23 -0.04 3.26 3.63 1efeA7 HIS 10 HB3 0.01 0.02 0.02 -0.04 3.20 3.20 1efeA7 HIS 10 HD2 0.00 0.02 0.01 -0.04 6.97 6.95 1efeA7 HIS 10 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 1efeA7 LEU 11 H 0.10 0.37 -0.44 -0.55 8.37 7.85 1efeA7 LEU 11 HA 0.05 0.04 0.23 -0.75 4.35 3.91 1efeA7 LEU 11 HB2 0.06 0.00 -0.63 -0.04 1.64 1.03 1efeA7 LEU 11 HB3 0.05 0.06 -0.15 -0.04 1.64 1.56 1efeA7 LEU 11 HG 0.04 0.02 -0.32 -0.04 1.64 1.34 1efeA7 LEU 11 HD13 0.03 0.06 -0.01 -0.04 0.93 0.98 1efeA7 LEU 11 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 1efeA7 VAL 12 H 0.00 0.21 -0.34 -0.55 8.24 7.56 1efeA7 VAL 12 HA -0.00 0.07 0.35 -0.75 4.13 3.79 1efeA7 VAL 12 HB -0.08 0.06 0.11 -0.04 2.12 2.16 1efeA7 VAL 12 HG13 -0.27 0.01 -0.10 -0.04 0.97 0.57 1efeA7 VAL 12 HG23 -0.01 0.00 0.00 -0.04 0.95 0.91 1efeA7 GLU 13 H -0.05 0.37 -0.16 -0.55 8.60 8.21 1efeA7 GLU 13 HA -0.05 0.03 0.36 -0.75 4.29 3.87 1efeA7 GLU 13 HB2 -0.08 0.02 0.12 -0.04 2.09 2.11 1efeA7 GLU 13 HB3 -0.03 0.04 0.14 -0.04 1.99 2.10 1efeA7 GLU 13 HG2 -0.00 0.01 -0.24 -0.04 2.34 2.06 1efeA7 GLU 13 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1efeA7 ALA 14 H 0.02 0.52 -0.19 -0.55 8.40 8.20 1efeA7 ALA 14 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1efeA7 ALA 14 HB3 0.02 0.08 0.07 -0.04 1.41 1.53 1efeA7 LEU 15 H -0.01 0.47 -0.09 -0.55 8.37 8.20 1efeA7 LEU 15 HA -0.11 -0.01 0.37 -0.75 4.35 3.85 1efeA7 LEU 15 HB2 -0.12 0.10 0.13 -0.04 1.64 1.71 1efeA7 LEU 15 HB3 -0.37 0.01 -0.03 -0.04 1.64 1.21 1efeA7 LEU 15 HG -0.05 0.00 0.08 -0.04 1.64 1.63 1efeA7 LEU 15 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.65 1efeA7 LEU 15 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1efeA7 TYR 16 H 0.19 0.45 -0.19 -0.55 8.29 8.19 1efeA7 TYR 16 HA -0.15 0.05 0.35 -0.75 4.56 4.06 1efeA7 TYR 16 HB2 -0.06 0.17 0.16 -0.04 3.06 3.29 1efeA7 TYR 16 HB3 -0.01 -0.02 -0.04 -0.04 2.98 2.87 1efeA7 TYR 16 HD2 -0.04 0.05 0.04 -0.04 7.15 7.16 1efeA7 TYR 16 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 1efeA7 LEU 17 H 0.06 0.43 -0.23 -0.55 8.37 8.08 1efeA7 LEU 17 HA 0.03 0.02 0.43 -0.75 4.35 4.08 1efeA7 LEU 17 HB2 0.01 0.12 0.18 -0.04 1.64 1.91 1efeA7 LEU 17 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1efeA7 LEU 17 HG 0.04 0.13 0.11 -0.04 1.64 1.88 1efeA7 LEU 17 HD13 0.01 -0.05 -0.03 -0.04 0.93 0.82 1efeA7 LEU 17 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 1efeA7 VAL 18 H -0.04 0.41 -0.14 -0.55 8.24 7.93 1efeA7 VAL 18 HA -0.03 0.00 0.43 -0.75 4.13 3.78 1efeA7 VAL 18 HB -0.08 0.07 0.15 -0.04 2.12 2.22 1efeA7 VAL 18 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.78 1efeA7 VAL 18 HG23 -0.02 -0.04 0.01 -0.04 0.95 0.86 1efeA7 CYS 19 H -0.16 0.59 -0.07 -0.55 8.50 8.31 1efeA7 CYS 19 HA -0.11 -0.01 0.45 -0.75 4.58 4.16 1efeA7 CYS 19 HB2 -0.46 0.08 0.09 -0.04 2.97 2.64 1efeA7 CYS 19 HB3 -0.34 -0.02 0.01 -0.04 2.97 2.58 1efeA7 GLY 20 H -0.05 0.44 -0.29 -0.55 8.43 7.99 1efeA7 GLY 20 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 1efeA7 GLY 20 HA3 0.01 -0.02 0.40 -0.51 4.01 3.89 1efeA7 GLU 21 H 0.03 0.39 0.34 -0.55 8.60 8.82 1efeA7 GLU 21 HA 0.01 -0.03 0.40 -0.75 4.29 3.91 1efeA7 GLU 21 HB2 0.05 0.14 0.14 -0.04 2.09 2.37 1efeA7 GLU 21 HB3 -0.01 -0.17 0.09 -0.04 1.99 1.86 1efeA7 GLU 21 HG2 -0.00 -0.04 0.09 -0.04 2.34 2.35 1efeA7 GLU 21 HG3 0.01 0.04 0.16 -0.04 2.34 2.51 1efeA7 ARG 22 H -0.06 0.09 0.16 -0.55 8.46 8.10 1efeA7 ARG 22 HA -0.43 0.24 0.69 -0.75 4.34 4.08 1efeA7 ARG 22 HB2 -0.14 -0.05 0.08 -0.04 1.90 1.75 1efeA7 ARG 22 HB3 -0.24 0.02 0.15 -0.04 1.80 1.69 1efeA7 ARG 22 HG2 0.04 0.08 -0.03 -0.04 1.67 1.71 1efeA7 ARG 22 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 1efeA7 ARG 22 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.13 1efeA7 ARG 22 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1efeA7 GLY 23 H -0.16 0.03 -0.26 -0.55 8.43 7.50 1efeA7 GLY 23 HA2 -0.36 0.11 0.45 -0.51 4.01 3.70 1efeA7 GLY 23 HA3 -0.21 -0.03 0.27 -0.51 4.01 3.53 1efeA7 PHE 24 H -0.47 0.06 -0.59 -0.55 8.34 6.79 1efeA7 PHE 24 HA -0.16 0.04 0.46 -0.75 4.62 4.21 1efeA7 PHE 24 HB2 -0.02 -0.00 0.00 -0.04 3.15 3.09 1efeA7 PHE 24 HB3 -0.10 0.06 0.03 -0.04 3.06 3.01 1efeA7 PHE 24 HD2 -0.09 0.03 -0.32 -0.04 7.28 6.86 1efeA7 PHE 24 HE2 -0.34 0.08 -0.08 -0.04 7.38 7.00 1efeA7 PHE 24 HZ -1.48 -0.06 -0.05 -0.04 7.32 5.69 1efeA7 PHE 25 H 0.24 0.13 0.17 -0.55 8.34 8.32 1efeA7 PHE 25 HA 0.04 0.14 0.48 -0.75 4.62 4.52 1efeA7 PHE 25 HB2 0.09 -0.04 0.17 -0.04 3.15 3.33 1efeA7 PHE 25 HB3 0.05 -0.00 0.04 -0.04 3.06 3.11 1efeA7 PHE 25 HD2 0.03 -0.00 0.06 -0.04 7.28 7.33 1efeA7 PHE 25 HE2 0.00 -0.03 0.02 -0.04 7.38 7.33 1efeA7 PHE 25 HZ -0.00 -0.05 0.01 -0.04 7.32 7.24 1efeA7 TYR 26 H 0.43 0.11 -0.01 -0.55 8.29 8.26 1efeA7 TYR 26 HA 0.15 0.06 0.22 -0.75 4.56 4.24 1efeA7 TYR 26 HB2 0.30 -0.01 -0.24 -0.04 3.06 3.07 1efeA7 TYR 26 HB3 0.28 0.23 -0.25 -0.04 2.98 3.20 1efeA7 TYR 26 HD2 0.08 0.07 -0.03 -0.04 7.15 7.23 1efeA7 TYR 26 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.70 1efeA7 THR 27 H 0.17 -0.03 -0.40 -0.55 8.28 7.46 1efeA7 THR 27 HA -0.03 0.12 0.55 -0.75 4.39 4.28 1efeA7 THR 27 HB 0.00 0.10 -0.03 -0.04 4.32 4.35 1efeA7 THR 27 HG23 0.12 0.02 -0.08 -0.04 1.22 1.24 1efeA7 PRO 28 HA -0.11 0.07 0.34 -0.51 4.44 4.22 1efeA7 PRO 28 HB2 -0.07 -0.13 0.21 -0.04 2.28 2.24 1efeA7 PRO 28 HB3 -0.18 -0.04 0.11 -0.04 2.02 1.86 1efeA7 PRO 28 HG2 -0.07 0.03 -0.01 -0.04 2.03 1.94 1efeA7 PRO 28 HG3 -0.12 0.02 0.09 -0.04 2.03 1.99 1efeA7 PRO 28 HD2 -0.07 0.09 0.17 -0.04 3.68 3.82 1efeA7 PRO 28 HD3 -0.26 0.34 0.27 -0.04 3.65 3.96 1efeA7 LYS 29 H -0.03 0.05 0.15 -0.55 8.42 8.04 1efeA7 LYS 29 HA -0.01 0.12 0.41 -0.75 4.32 4.10 1efeA7 LYS 29 HB2 0.00 0.00 0.20 -0.04 1.87 2.03 1efeA7 LYS 29 HB3 0.00 -0.06 0.25 -0.04 1.79 1.94 1efeA7 LYS 29 HG2 0.01 -0.02 0.05 -0.04 1.46 1.47 1efeA7 LYS 29 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.33 1efeA7 LYS 29 HD2 0.01 0.07 0.05 -0.04 1.69 1.77 1efeA7 LYS 29 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1efeA7 LYS 29 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1efeA7 LYS 29 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1efeA7 THR 30 H -0.01 0.08 0.05 -0.55 8.28 7.85 1efeA7 THR 30 HA -0.01 0.24 0.17 -0.75 4.39 4.04 1efeA7 THR 30 HB -0.03 -0.01 -0.06 -0.04 4.32 4.17 1efeA7 THR 30 HG23 -0.03 0.07 -0.49 -0.04 1.22 0.73 1efeA7 ARG 31 H 0.01 -0.09 -0.47 -0.55 8.46 7.35 1efeA7 ARG 31 HA -0.00 0.19 0.52 -0.75 4.34 4.30 1efeA7 ARG 31 HB2 0.01 -0.18 0.13 -0.04 1.90 1.82 1efeA7 ARG 31 HB3 0.01 0.02 0.02 -0.04 1.80 1.80 1efeA7 ARG 31 HG2 -0.00 0.06 0.00 -0.04 1.67 1.69 1efeA7 ARG 31 HG3 -0.00 0.13 -0.06 -0.04 1.67 1.69 1efeA7 ARG 31 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 1efeA7 ARG 31 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1efeA7 ARG 32 H 0.04 0.02 0.04 -0.55 8.46 8.01 1efeA7 ARG 32 HA 0.05 0.10 0.43 -0.75 4.34 4.17 1efeA7 ARG 32 HB2 0.06 -0.06 0.11 -0.04 1.90 1.97 1efeA7 ARG 32 HB3 0.06 0.02 0.00 -0.04 1.80 1.85 1efeA7 ARG 32 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 1efeA7 ARG 32 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 1efeA7 ARG 32 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 1efeA7 ARG 32 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1efeA7 TYR 33 H 0.11 0.03 -0.21 -0.55 8.29 7.67 1efeA7 TYR 33 HA -0.00 0.22 0.54 -0.75 4.56 4.56 1efeA7 TYR 33 HB2 -0.00 0.02 -0.43 -0.04 3.06 2.61 1efeA7 TYR 33 HB3 -0.00 -0.05 -0.14 -0.04 2.98 2.75 1efeA7 TYR 33 HD2 -0.00 0.08 -0.06 -0.04 7.15 7.13 1efeA7 TYR 33 HE2 0.00 -0.03 0.04 -0.04 6.85 6.82 1efeA7 PRO 34 HA -0.07 0.07 0.47 -0.51 4.44 4.40 1efeA7 PRO 34 HB2 -0.13 0.05 -0.07 -0.04 2.28 2.09 1efeA7 PRO 34 HB3 -0.14 0.10 0.07 -0.04 2.02 2.00 1efeA7 PRO 34 HG2 -0.50 -0.13 0.10 -0.04 2.03 1.46 1efeA7 PRO 34 HG3 -0.33 0.10 0.06 -0.04 2.03 1.82 1efeA7 PRO 34 HD2 -1.86 0.07 0.18 -0.04 3.68 2.03 1efeA7 PRO 34 HD3 -0.43 0.24 0.09 -0.04 3.65 3.51 1efeA7 GLY 35 H -0.21 0.05 -0.04 -0.55 8.43 7.68 1efeA7 GLY 35 HA2 0.26 -0.09 0.35 -0.51 4.01 4.02 1efeA7 GLY 35 HA3 0.14 0.12 0.42 -0.51 4.01 4.18 1efeA7 ASP 36 H 0.09 0.02 0.13 -0.55 8.40 8.09 1efeA7 ASP 36 HA 0.02 0.13 0.45 -0.75 4.63 4.48 1efeA7 ASP 36 HB2 0.05 -0.03 0.13 -0.04 2.71 2.81 1efeA7 ASP 36 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 1efeA7 VAL 37 H 0.02 0.13 0.10 -0.55 8.24 7.94 1efeA7 VAL 37 HA 0.02 -0.02 0.39 -0.75 4.13 3.77 1efeA7 VAL 37 HB 0.02 0.17 0.20 -0.04 2.12 2.47 1efeA7 VAL 37 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 1efeA7 VAL 37 HG23 0.02 -0.02 -0.11 -0.04 0.95 0.80 1efeA7 LYS 38 H 0.03 0.71 0.20 -0.55 8.42 8.81 1efeA7 LYS 38 HA 0.02 -0.07 0.51 -0.75 4.32 4.03 1efeA7 LYS 38 HB2 0.02 -0.01 0.09 -0.04 1.87 1.92 1efeA7 LYS 38 HB3 0.04 0.08 0.01 -0.04 1.79 1.88 1efeA7 LYS 38 HG2 0.02 0.04 -0.03 -0.04 1.46 1.44 1efeA7 LYS 38 HG3 0.02 0.02 -0.16 -0.04 1.46 1.30 1efeA7 LYS 38 HD2 0.01 -0.20 0.16 -0.04 1.69 1.62 1efeA7 LYS 38 HD3 0.01 0.07 0.03 -0.04 1.68 1.75 1efeA7 LYS 38 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1efeA7 LYS 38 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 1efeA7 ARG 39 H 0.01 -0.18 0.20 -0.55 8.46 7.94 1efeA7 ARG 39 HA 0.00 0.41 0.76 -0.75 4.34 4.76 1efeA7 ARG 39 HB2 -0.02 -0.28 0.07 -0.04 1.90 1.64 1efeA7 ARG 39 HB3 -0.04 0.02 0.10 -0.04 1.80 1.83 1efeA7 ARG 39 HG2 0.00 0.41 -0.15 -0.04 1.67 1.89 1efeA7 ARG 39 HG3 0.01 0.03 -0.77 -0.04 1.67 0.91 1efeA7 ARG 39 HD2 0.04 -0.00 -0.08 -0.04 3.22 3.14 1efeA7 ARG 39 HD3 0.01 -0.12 -0.04 -0.04 3.22 3.03 1efeA7 GLY 40 H -0.00 -0.07 0.18 -0.55 8.43 8.00 1efeA7 GLY 40 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 1efeA7 GLY 40 HA3 -0.00 0.31 0.96 -0.51 4.01 4.77 1efeA7 ILE 41 H -0.05 0.28 -0.13 -0.55 8.25 7.80 1efeA7 ILE 41 HA -0.03 0.13 0.47 -0.75 4.18 4.01 1efeA7 ILE 41 HB -0.27 0.07 0.06 -0.04 1.89 1.71 1efeA7 ILE 41 HG12 -0.11 -0.05 0.03 -0.04 1.49 1.31 1efeA7 ILE 41 HG13 -0.08 -0.01 -0.13 -0.04 1.21 0.95 1efeA7 ILE 41 HG23 -0.13 0.04 0.02 -0.04 0.93 0.82 1efeA7 ILE 41 HD13 -0.29 0.05 -0.05 -0.04 0.88 0.55 1efeA7 VAL 42 H -0.02 -0.02 -0.19 -0.55 8.24 7.46 1efeA7 VAL 42 HA 0.01 0.16 0.43 -0.75 4.13 3.97 1efeA7 VAL 42 HB 0.01 -0.15 0.12 -0.04 2.12 2.06 1efeA7 VAL 42 HG13 0.02 0.03 0.00 -0.04 0.97 0.98 1efeA7 VAL 42 HG23 0.02 0.04 0.06 -0.04 0.95 1.03 1efeA7 GLU 43 H 0.00 0.11 -0.27 -0.55 8.60 7.90 1efeA7 GLU 43 HA 0.01 0.03 0.37 -0.75 4.29 3.94 1efeA7 GLU 43 HB2 0.01 0.20 0.14 -0.04 2.09 2.40 1efeA7 GLU 43 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1efeA7 GLU 43 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1efeA7 GLU 43 HG3 0.01 -0.18 0.09 -0.04 2.34 2.22 1efeA7 GLN 44 H 0.02 0.20 -0.34 -0.55 8.47 7.80 1efeA7 GLN 44 HA 0.04 0.03 0.37 -0.75 4.36 4.04 1efeA7 GLN 44 HB2 0.05 -0.04 0.14 -0.04 2.15 2.26 1efeA7 GLN 44 HB3 0.04 0.17 0.16 -0.04 2.02 2.35 1efeA7 GLN 44 HG2 0.08 0.02 -0.16 -0.04 2.40 2.30 1efeA7 GLN 44 HG3 0.07 -0.01 0.04 -0.04 2.39 2.45 1efeA7 GLN 44 HE21 0.13 -0.06 -0.00 -0.04 6.97 6.99 1efeA7 GLN 44 HE22 0.22 -0.00 -0.00 -0.04 7.69 7.87 1efeA7 CYS 45 H 0.03 0.22 -0.17 -0.55 8.50 8.04 1efeA7 CYS 45 HA 0.07 0.17 0.75 -0.75 4.58 4.81 1efeA7 CYS 45 HB2 0.04 0.04 0.20 -0.04 2.97 3.21 1efeA7 CYS 45 HB3 0.06 -0.11 0.16 -0.04 2.97 3.04 1efeA7 CYS 46 H 0.03 0.72 0.09 -0.55 8.50 8.80 1efeA7 CYS 46 HA -0.00 -0.05 0.29 -0.75 4.58 4.06 1efeA7 CYS 46 HB2 0.00 0.09 0.06 -0.04 2.97 3.09 1efeA7 CYS 46 HB3 -0.03 -0.01 -0.08 -0.04 2.97 2.82 1efeA7 THR 47 H 0.01 0.52 -0.04 -0.55 8.28 8.23 1efeA7 THR 47 HA -0.04 -0.02 0.43 -0.75 4.39 4.01 1efeA7 THR 47 HB 0.02 0.15 0.13 -0.04 4.32 4.58 1efeA7 THR 47 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.13 1efeA7 SER 48 H 0.07 0.29 -0.33 -0.55 8.46 7.95 1efeA7 SER 48 HA 0.17 0.10 0.72 -0.75 4.49 4.71 1efeA7 SER 48 HB2 0.05 0.07 -0.01 -0.04 3.95 4.03 1efeA7 SER 48 HB3 0.05 -0.03 0.03 -0.04 3.93 3.93 1efeA7 ILE 49 H 0.03 0.07 0.09 -0.55 8.25 7.89 1efeA7 ILE 49 HA 0.02 -0.04 0.54 -0.75 4.18 3.95 1efeA7 ILE 49 HB -0.08 -0.06 0.12 -0.04 1.89 1.83 1efeA7 ILE 49 HG12 -0.47 0.04 -0.32 -0.04 1.49 0.69 1efeA7 ILE 49 HG13 -0.44 -0.06 -0.01 -0.04 1.21 0.67 1efeA7 ILE 49 HG23 -0.09 0.05 -0.11 -0.04 0.93 0.74 1efeA7 ILE 49 HD13 -0.27 -0.03 -0.06 -0.04 0.88 0.48 1efeA7 CYS 50 H 0.04 0.01 0.28 -0.55 8.50 8.28 1efeA7 CYS 50 HA 0.06 0.05 0.42 -0.75 4.58 4.36 1efeA7 CYS 50 HB2 0.05 -0.04 0.19 -0.04 2.97 3.12 1efeA7 CYS 50 HB3 0.09 0.01 -0.01 -0.04 2.97 3.01 1efeA7 SER 51 H 0.07 0.08 0.18 -0.55 8.46 8.24 1efeA7 SER 51 HA 0.03 0.18 0.52 -0.75 4.49 4.47 1efeA7 SER 51 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 1efeA7 SER 51 HB3 0.03 0.15 0.14 -0.04 3.93 4.22 1efeA7 LEU 52 H 0.04 0.21 0.17 -0.55 8.37 8.25 1efeA7 LEU 52 HA 0.03 0.13 0.37 -0.75 4.35 4.13 1efeA7 LEU 52 HB2 0.02 0.08 0.14 -0.04 1.64 1.83 1efeA7 LEU 52 HB3 0.05 -0.05 0.13 -0.04 1.64 1.73 1efeA7 LEU 52 HG 0.01 -0.02 -0.19 -0.04 1.64 1.39 1efeA7 LEU 52 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1efeA7 LEU 52 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1efeA7 TYR 53 H 0.16 0.08 -0.14 -0.55 8.29 7.84 1efeA7 TYR 53 HA -0.01 0.11 0.36 -0.75 4.56 4.26 1efeA7 TYR 53 HB2 -0.01 0.03 0.09 -0.04 3.06 3.13 1efeA7 TYR 53 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.92 1efeA7 TYR 53 HD2 -0.02 -0.00 -0.20 -0.04 7.15 6.87 1efeA7 TYR 53 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1efeA7 GLN 54 H 0.19 0.07 -0.32 -0.55 8.47 7.87 1efeA7 GLN 54 HA 0.03 0.08 0.41 -0.75 4.36 4.13 1efeA7 GLN 54 HB2 0.15 0.08 0.11 -0.04 2.15 2.45 1efeA7 GLN 54 HB3 0.23 0.03 0.00 -0.04 2.02 2.24 1efeA7 GLN 54 HG2 0.12 0.05 0.02 -0.04 2.40 2.55 1efeA7 GLN 54 HG3 0.18 -0.09 0.01 -0.04 2.39 2.45 1efeA7 GLN 54 HE21 0.07 0.02 0.01 -0.04 6.97 7.02 1efeA7 GLN 54 HE22 0.06 0.05 0.02 -0.04 7.69 7.78 1efeA7 LEU 55 H 0.10 0.38 -0.22 -0.55 8.37 8.09 1efeA7 LEU 55 HA 0.28 0.02 0.36 -0.75 4.35 4.25 1efeA7 LEU 55 HB2 0.04 0.09 0.13 -0.04 1.64 1.86 1efeA7 LEU 55 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 1efeA7 LEU 55 HG 0.10 0.08 -0.05 -0.04 1.64 1.73 1efeA7 LEU 55 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 1efeA7 LEU 55 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 1efeA7 GLU 56 H -0.03 0.51 -0.22 -0.55 8.60 8.32 1efeA7 GLU 56 HA -0.05 0.05 0.32 -0.75 4.29 3.85 1efeA7 GLU 56 HB2 -0.21 0.10 0.14 -0.04 2.09 2.08 1efeA7 GLU 56 HB3 -0.14 -0.02 -0.03 -0.04 1.99 1.75 1efeA7 GLU 56 HG2 -0.04 0.10 0.06 -0.04 2.34 2.42 1efeA7 GLU 56 HG3 -0.07 -0.08 -0.05 -0.04 2.34 2.09 1efeA7 ASN 57 H -0.20 0.35 -0.30 -0.55 8.53 7.84 1efeA7 ASN 57 HA -0.17 0.01 0.39 -0.75 4.76 4.23 1efeA7 ASN 57 HB2 -0.31 0.04 0.14 -0.04 2.88 2.71 1efeA7 ASN 57 HB3 -0.43 0.09 0.13 -0.04 2.79 2.53 1efeA7 ASN 57 HD21 -0.19 -0.03 -0.01 -0.04 7.03 6.77 1efeA7 ASN 57 HD22 -0.12 -0.02 -0.02 -0.04 7.74 7.54 1efeA7 TYR 58 H -0.12 0.38 -0.20 -0.55 8.29 7.79 1efeA7 TYR 58 HA 0.04 0.00 0.37 -0.75 4.56 4.22 1efeA7 TYR 58 HB2 0.04 0.15 0.16 -0.04 3.06 3.37 1efeA7 TYR 58 HB3 0.13 -0.04 -0.03 -0.04 2.98 3.00 1efeA7 TYR 58 HD2 0.04 0.03 -0.07 -0.04 7.15 7.11 1efeA7 TYR 58 HE2 0.03 -0.06 -0.06 -0.04 6.85 6.72 1efeA7 CYS 59 H 0.07 0.36 -0.26 -0.55 8.50 8.13 1efeA7 CYS 59 HA 0.02 0.03 0.55 -0.75 4.58 4.43 1efeA7 CYS 59 HB2 -0.11 -0.06 0.03 -0.04 2.97 2.79 1efeA7 CYS 59 HB3 -0.06 0.05 0.01 -0.04 2.97 2.93 1efeA7 ASN 60 H 0.01 0.20 -0.63 -0.55 8.53 7.56 1efeA7 ASN 60 HA -0.00 0.04 0.26 -0.75 4.76 4.30 1efeA7 ASN 60 HB2 -0.04 0.29 0.18 -0.04 2.88 3.27 1efeA7 ASN 60 HB3 -0.02 -0.09 0.08 -0.04 2.79 2.71 1efeA7 ASN 60 HD21 -0.12 -0.06 -0.02 -0.04 7.03 6.79 1efeA7 ASN 60 HD22 -0.14 -0.10 -0.19 -0.04 7.74 7.27