============================================================================= 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 -16.915 -2.167 -7.198 -99.200 -91.000 HIS 5 0.900 -16.027 11.838 -6.245 -99.200 -91.000 HIS 10 0.900 -22.405 7.765 2.087 -99.200 -91.000 TYR 16 0.840 -14.692 7.032 13.464 -99.200 -91.000 PHE 24 1.000 -10.177 8.512 15.648 -99.200 -91.000 PHE 25 1.000 -2.463 9.526 18.759 -99.200 -91.000 TYR 26 0.840 -8.121 11.605 9.902 -99.200 -91.000 TYR 33 0.840 -2.502 28.665 15.078 -99.200 -91.000 TYR 53 0.840 0.098 3.705 0.621 -99.200 -91.000 TYR 58 0.840 -3.658 12.439 4.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA16 PHE 1 HA -0.02 -0.09 0.22 -0.75 4.62 3.98 1efeA16 PHE 1 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.13 1efeA16 PHE 1 HB3 -0.02 -0.02 0.05 -0.04 3.06 3.03 1efeA16 PHE 1 HD2 -0.02 -0.03 -0.14 -0.04 7.28 7.06 1efeA16 PHE 1 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.22 1efeA16 PHE 1 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1efeA16 VAL 2 H -0.62 0.14 0.13 -0.55 8.24 7.35 1efeA16 VAL 2 HA -0.14 0.20 0.86 -0.75 4.13 4.30 1efeA16 VAL 2 HB -0.17 -0.07 0.01 -0.04 2.12 1.85 1efeA16 VAL 2 HG13 -0.11 0.06 -0.22 -0.04 0.97 0.66 1efeA16 VAL 2 HG23 -0.23 -0.01 -0.04 -0.04 0.95 0.63 1efeA16 ASN 3 H -0.13 0.17 -0.03 -0.55 8.53 7.99 1efeA16 ASN 3 HA -0.20 0.12 0.64 -0.75 4.76 4.56 1efeA16 ASN 3 HB2 -0.08 0.09 -0.29 -0.04 2.88 2.56 1efeA16 ASN 3 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.83 1efeA16 ASN 3 HD21 0.04 -0.00 0.01 -0.04 7.03 7.04 1efeA16 ASN 3 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.68 1efeA16 GLN 4 H -0.15 0.24 0.07 -0.55 8.47 8.08 1efeA16 GLN 4 HA -0.19 0.16 0.70 -0.75 4.36 4.28 1efeA16 GLN 4 HB2 -0.07 -0.01 -0.09 -0.04 2.15 1.94 1efeA16 GLN 4 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1efeA16 GLN 4 HG2 -0.05 0.20 -0.10 -0.04 2.40 2.42 1efeA16 GLN 4 HG3 -0.08 -0.33 -0.60 -0.04 2.39 1.34 1efeA16 GLN 4 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.82 1efeA16 GLN 4 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 1efeA16 HIS 5 H -0.06 0.12 0.11 -0.55 8.41 8.04 1efeA16 HIS 5 HA 0.01 0.03 0.43 -0.75 4.63 4.34 1efeA16 HIS 5 HB2 0.02 -0.09 0.08 -0.04 3.26 3.23 1efeA16 HIS 5 HB3 0.02 0.28 -0.09 -0.04 3.20 3.36 1efeA16 HIS 5 HD2 0.01 -0.05 0.04 -0.04 6.97 6.94 1efeA16 HIS 5 HE1 0.01 -0.05 0.05 -0.04 7.75 7.71 1efeA16 LEU 6 H 0.10 0.20 0.10 -0.55 8.37 8.22 1efeA16 LEU 6 HA 0.08 0.04 0.49 -0.75 4.35 4.21 1efeA16 LEU 6 HB2 0.06 0.02 0.20 -0.04 1.64 1.87 1efeA16 LEU 6 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 1efeA16 LEU 6 HG 0.01 0.04 0.00 -0.04 1.64 1.66 1efeA16 LEU 6 HD13 0.02 0.01 0.05 -0.04 0.93 0.96 1efeA16 LEU 6 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1efeA16 CYS 7 H 0.10 0.26 0.16 -0.55 8.50 8.47 1efeA16 CYS 7 HA 0.03 0.15 0.63 -0.75 4.58 4.63 1efeA16 CYS 7 HB2 0.05 0.12 -0.48 -0.04 2.97 2.62 1efeA16 CYS 7 HB3 0.03 0.00 -0.12 -0.04 2.97 2.83 1efeA16 GLY 8 H -0.01 0.16 0.11 -0.55 8.43 8.15 1efeA16 GLY 8 HA2 -0.04 0.10 0.34 -0.51 4.01 3.91 1efeA16 GLY 8 HA3 -0.08 0.05 0.44 -0.51 4.01 3.91 1efeA16 SER 9 H -0.16 0.17 0.24 -0.55 8.46 8.17 1efeA16 SER 9 HA -0.07 0.10 0.47 -0.75 4.49 4.24 1efeA16 SER 9 HB2 -0.11 0.03 0.15 -0.04 3.95 3.98 1efeA16 SER 9 HB3 -0.21 0.01 0.13 -0.04 3.93 3.82 1efeA16 HIS 10 H -0.21 0.19 0.03 -0.55 8.41 7.87 1efeA16 HIS 10 HA -0.04 0.07 0.38 -0.75 4.63 4.28 1efeA16 HIS 10 HB2 -0.01 0.11 0.20 -0.04 3.26 3.52 1efeA16 HIS 10 HB3 -0.02 0.03 0.02 -0.04 3.20 3.17 1efeA16 HIS 10 HD2 -0.03 -0.01 -0.06 -0.04 6.97 6.82 1efeA16 HIS 10 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 1efeA16 LEU 11 H 0.05 0.31 -0.62 -0.55 8.37 7.57 1efeA16 LEU 11 HA 0.03 0.04 0.21 -0.75 4.35 3.88 1efeA16 LEU 11 HB2 0.03 -0.02 -0.51 -0.04 1.64 1.10 1efeA16 LEU 11 HB3 0.01 0.14 -0.17 -0.04 1.64 1.58 1efeA16 LEU 11 HG 0.01 0.01 -0.33 -0.04 1.64 1.30 1efeA16 LEU 11 HD13 0.04 0.03 -0.08 -0.04 0.93 0.88 1efeA16 LEU 11 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 1efeA16 VAL 12 H -0.02 0.26 -0.34 -0.55 8.24 7.59 1efeA16 VAL 12 HA -0.04 0.03 0.34 -0.75 4.13 3.70 1efeA16 VAL 12 HB -0.11 0.16 0.14 -0.04 2.12 2.27 1efeA16 VAL 12 HG13 -0.33 0.01 -0.11 -0.04 0.97 0.49 1efeA16 VAL 12 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.89 1efeA16 GLU 13 H -0.06 0.37 -0.24 -0.55 8.60 8.13 1efeA16 GLU 13 HA -0.15 0.03 0.37 -0.75 4.29 3.78 1efeA16 GLU 13 HB2 -0.01 0.14 0.17 -0.04 2.09 2.34 1efeA16 GLU 13 HB3 -0.04 -0.01 0.00 -0.04 1.99 1.90 1efeA16 GLU 13 HG2 -0.09 -0.01 0.02 -0.04 2.34 2.21 1efeA16 GLU 13 HG3 -0.06 0.12 0.06 -0.04 2.34 2.42 1efeA16 ALA 14 H -0.02 0.46 -0.17 -0.55 8.40 8.13 1efeA16 ALA 14 HA -0.02 0.03 0.39 -0.75 4.34 3.98 1efeA16 ALA 14 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1efeA16 LEU 15 H -0.02 0.51 -0.18 -0.55 8.37 8.13 1efeA16 LEU 15 HA -0.09 -0.01 0.36 -0.75 4.35 3.86 1efeA16 LEU 15 HB2 -0.04 0.12 0.16 -0.04 1.64 1.84 1efeA16 LEU 15 HB3 -0.42 -0.00 -0.01 -0.04 1.64 1.16 1efeA16 LEU 15 HG -0.03 0.16 0.07 -0.04 1.64 1.80 1efeA16 LEU 15 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.61 1efeA16 LEU 15 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1efeA16 TYR 16 H 0.17 0.51 -0.16 -0.55 8.29 8.26 1efeA16 TYR 16 HA -0.42 0.01 0.38 -0.75 4.56 3.78 1efeA16 TYR 16 HB2 -0.15 0.15 0.16 -0.04 3.06 3.17 1efeA16 TYR 16 HB3 -0.16 -0.03 -0.03 -0.04 2.98 2.71 1efeA16 TYR 16 HD2 -0.22 -0.01 0.01 -0.04 7.15 6.89 1efeA16 TYR 16 HE2 -0.09 -0.02 -0.02 -0.04 6.85 6.68 1efeA16 LEU 17 H 0.01 0.40 -0.27 -0.55 8.37 7.96 1efeA16 LEU 17 HA -0.02 -0.00 0.36 -0.75 4.35 3.93 1efeA16 LEU 17 HB2 -0.02 0.16 0.17 -0.04 1.64 1.92 1efeA16 LEU 17 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.53 1efeA16 LEU 17 HG -0.01 0.15 0.11 -0.04 1.64 1.85 1efeA16 LEU 17 HD13 -0.03 -0.05 -0.06 -0.04 0.93 0.76 1efeA16 LEU 17 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1efeA16 VAL 18 H -0.05 0.38 -0.28 -0.55 8.24 7.74 1efeA16 VAL 18 HA -0.02 -0.02 0.39 -0.75 4.13 3.73 1efeA16 VAL 18 HB -0.04 0.12 0.11 -0.04 2.12 2.27 1efeA16 VAL 18 HG13 0.02 -0.00 -0.29 -0.04 0.97 0.66 1efeA16 VAL 18 HG23 0.00 -0.05 0.01 -0.04 0.95 0.87 1efeA16 CYS 19 H -0.15 0.41 -0.07 -0.55 8.50 8.15 1efeA16 CYS 19 HA -0.04 0.09 0.46 -0.75 4.58 4.34 1efeA16 CYS 19 HB2 -0.41 0.05 0.19 -0.04 2.97 2.76 1efeA16 CYS 19 HB3 -0.15 -0.07 0.05 -0.04 2.97 2.77 1efeA16 GLY 20 H -0.14 0.62 -0.08 -0.55 8.43 8.28 1efeA16 GLY 20 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.69 1efeA16 GLY 20 HA3 -0.04 0.06 0.29 -0.51 4.01 3.81 1efeA16 GLU 21 H -0.11 0.07 -0.60 -0.55 8.60 7.42 1efeA16 GLU 21 HA -0.02 0.13 0.86 -0.75 4.29 4.51 1efeA16 GLU 21 HB2 -0.01 0.00 -0.10 -0.04 2.09 1.94 1efeA16 GLU 21 HB3 -0.04 -0.12 -0.14 -0.04 1.99 1.66 1efeA16 GLU 21 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 1efeA16 GLU 21 HG3 -0.02 0.30 -0.44 -0.04 2.34 2.14 1efeA16 ARG 22 H -0.00 0.18 0.08 -0.55 8.46 8.16 1efeA16 ARG 22 HA 0.09 0.09 0.40 -0.75 4.34 4.17 1efeA16 ARG 22 HB2 0.02 0.03 0.04 -0.04 1.90 1.95 1efeA16 ARG 22 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 1efeA16 ARG 22 HG2 -0.02 -0.08 0.14 -0.04 1.67 1.67 1efeA16 ARG 22 HG3 -0.03 0.07 -0.07 -0.04 1.67 1.59 1efeA16 ARG 22 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1efeA16 ARG 22 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 1efeA16 GLY 23 H -0.06 0.04 -0.21 -0.55 8.43 7.65 1efeA16 GLY 23 HA2 -0.24 0.19 0.59 -0.51 4.01 4.04 1efeA16 GLY 23 HA3 -0.21 -0.03 0.30 -0.51 4.01 3.56 1efeA16 PHE 24 H -0.02 0.35 -0.74 -0.55 8.34 7.38 1efeA16 PHE 24 HA -0.34 0.03 0.44 -0.75 4.62 3.99 1efeA16 PHE 24 HB2 -0.13 -0.05 -0.03 -0.04 3.15 2.90 1efeA16 PHE 24 HB3 -0.21 0.18 0.03 -0.04 3.06 3.02 1efeA16 PHE 24 HD2 -0.15 0.09 -0.20 -0.04 7.28 6.98 1efeA16 PHE 24 HE2 -0.20 -0.02 -0.03 -0.04 7.38 7.08 1efeA16 PHE 24 HZ -0.16 -0.06 -0.02 -0.04 7.32 7.05 1efeA16 PHE 25 H -0.15 0.15 0.12 -0.55 8.34 7.90 1efeA16 PHE 25 HA -0.12 0.12 0.48 -0.75 4.62 4.34 1efeA16 PHE 25 HB2 0.05 -0.02 0.22 -0.04 3.15 3.36 1efeA16 PHE 25 HB3 -0.00 -0.03 0.06 -0.04 3.06 3.04 1efeA16 PHE 25 HD2 -0.02 0.09 0.01 -0.04 7.28 7.31 1efeA16 PHE 25 HE2 -0.02 -0.04 -0.01 -0.04 7.38 7.27 1efeA16 PHE 25 HZ -0.02 -0.05 0.01 -0.04 7.32 7.22 1efeA16 TYR 26 H 0.37 0.13 0.09 -0.55 8.29 8.33 1efeA16 TYR 26 HA 0.17 0.13 0.23 -0.75 4.56 4.34 1efeA16 TYR 26 HB2 0.36 -0.06 -0.27 -0.04 3.06 3.05 1efeA16 TYR 26 HB3 0.32 0.20 -0.13 -0.04 2.98 3.33 1efeA16 TYR 26 HD2 0.12 0.06 -0.03 -0.04 7.15 7.26 1efeA16 TYR 26 HE2 0.05 -0.08 -0.05 -0.04 6.85 6.73 1efeA16 THR 27 H 0.09 -0.02 -0.24 -0.55 8.28 7.57 1efeA16 THR 27 HA 0.03 0.15 0.47 -0.75 4.39 4.28 1efeA16 THR 27 HB -0.01 -0.07 0.06 -0.04 4.32 4.26 1efeA16 THR 27 HG23 -0.03 0.05 -0.08 -0.04 1.22 1.12 1efeA16 PRO 28 HA -0.17 0.05 0.48 -0.51 4.44 4.29 1efeA16 PRO 28 HB2 -0.07 -0.14 0.01 -0.04 2.28 2.05 1efeA16 PRO 28 HB3 -0.08 -0.13 0.18 -0.04 2.02 1.94 1efeA16 PRO 28 HG2 -0.04 0.03 0.02 -0.04 2.03 1.99 1efeA16 PRO 28 HG3 -0.00 0.20 0.17 -0.04 2.03 2.35 1efeA16 PRO 28 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1efeA16 PRO 28 HD3 0.02 0.28 0.31 -0.04 3.65 4.22 1efeA16 LYS 29 H -0.08 0.07 0.13 -0.55 8.42 7.99 1efeA16 LYS 29 HA -0.03 0.14 0.35 -0.75 4.32 4.02 1efeA16 LYS 29 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1efeA16 LYS 29 HB3 -0.03 -0.13 0.11 -0.04 1.79 1.69 1efeA16 LYS 29 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.32 1efeA16 LYS 29 HG3 -0.01 0.00 -0.47 -0.04 1.46 0.94 1efeA16 LYS 29 HD2 -0.01 0.09 0.06 -0.04 1.69 1.78 1efeA16 LYS 29 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1efeA16 LYS 29 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1efeA16 LYS 29 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1efeA16 THR 30 H -0.05 -0.06 -0.17 -0.55 8.28 7.44 1efeA16 THR 30 HA -0.05 -0.11 0.23 -0.75 4.39 3.70 1efeA16 THR 30 HB -0.13 0.28 0.01 -0.04 4.32 4.45 1efeA16 THR 30 HG23 -0.17 0.02 -0.08 -0.04 1.22 0.94 1efeA16 ARG 31 H -0.02 -0.01 0.01 -0.55 8.46 7.89 1efeA16 ARG 31 HA 0.02 0.14 0.33 -0.75 4.34 4.08 1efeA16 ARG 31 HB2 0.01 -0.09 0.11 -0.04 1.90 1.88 1efeA16 ARG 31 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1efeA16 ARG 31 HG2 0.01 0.08 -0.04 -0.04 1.67 1.68 1efeA16 ARG 31 HG3 -0.00 -0.10 0.02 -0.04 1.67 1.55 1efeA16 ARG 31 HD2 0.01 0.03 -0.00 -0.04 3.22 3.23 1efeA16 ARG 31 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1efeA16 ARG 32 H 0.00 -0.06 -0.14 -0.55 8.46 7.71 1efeA16 ARG 32 HA 0.08 0.12 0.69 -0.75 4.34 4.48 1efeA16 ARG 32 HB2 0.01 -0.11 0.06 -0.04 1.90 1.81 1efeA16 ARG 32 HB3 0.04 0.13 -0.02 -0.04 1.80 1.91 1efeA16 ARG 32 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 1efeA16 ARG 32 HG3 0.02 -0.10 -0.13 -0.04 1.67 1.42 1efeA16 ARG 32 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1efeA16 ARG 32 HD3 0.01 -0.08 -0.00 -0.04 3.22 3.11 1efeA16 TYR 33 H 0.22 0.11 0.13 -0.55 8.29 8.20 1efeA16 TYR 33 HA -0.00 0.15 0.47 -0.75 4.56 4.42 1efeA16 TYR 33 HB2 -0.00 -0.02 0.19 -0.04 3.06 3.19 1efeA16 TYR 33 HB3 -0.00 -0.02 0.02 -0.04 2.98 2.93 1efeA16 TYR 33 HD2 -0.00 0.00 -0.03 -0.04 7.15 7.07 1efeA16 TYR 33 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 1efeA16 PRO 34 HA 0.06 0.09 0.48 -0.51 4.44 4.56 1efeA16 PRO 34 HB2 0.03 0.05 -0.02 -0.04 2.28 2.30 1efeA16 PRO 34 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 1efeA16 PRO 34 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1efeA16 PRO 34 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 1efeA16 PRO 34 HD2 0.11 -0.07 0.18 -0.04 3.68 3.86 1efeA16 PRO 34 HD3 0.15 0.15 0.19 -0.04 3.65 4.10 1efeA16 GLY 35 H 0.02 0.19 0.13 -0.55 8.43 8.22 1efeA16 GLY 35 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1efeA16 GLY 35 HA3 0.01 0.11 0.64 -0.51 4.01 4.27 1efeA16 ASP 36 H -0.01 0.28 -0.62 -0.55 8.40 7.49 1efeA16 ASP 36 HA -0.06 0.09 0.25 -0.75 4.63 4.16 1efeA16 ASP 36 HB2 -0.01 0.19 -0.22 -0.04 2.71 2.62 1efeA16 ASP 36 HB3 -0.03 -0.02 0.16 -0.04 2.70 2.77 1efeA16 VAL 37 H -0.02 0.04 -0.49 -0.55 8.24 7.23 1efeA16 VAL 37 HA -0.01 -0.06 0.24 -0.75 4.13 3.55 1efeA16 VAL 37 HB -0.02 0.35 -0.25 -0.04 2.12 2.15 1efeA16 VAL 37 HG13 -0.02 -0.13 0.11 -0.04 0.97 0.89 1efeA16 VAL 37 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 1efeA16 LYS 38 H -0.00 -0.01 0.12 -0.55 8.42 7.97 1efeA16 LYS 38 HA 0.00 0.18 0.46 -0.75 4.32 4.20 1efeA16 LYS 38 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 1efeA16 LYS 38 HB3 0.00 -0.22 0.14 -0.04 1.79 1.66 1efeA16 LYS 38 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 1efeA16 LYS 38 HG3 0.00 0.09 0.07 -0.04 1.46 1.58 1efeA16 LYS 38 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1efeA16 LYS 38 HD3 -0.00 -0.09 -0.02 -0.04 1.68 1.52 1efeA16 LYS 38 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1efeA16 LYS 38 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1efeA16 ARG 39 H 0.00 -0.23 -0.02 -0.55 8.46 7.67 1efeA16 ARG 39 HA 0.03 0.30 0.57 -0.75 4.34 4.47 1efeA16 ARG 39 HB2 0.02 0.09 -0.39 -0.04 1.90 1.58 1efeA16 ARG 39 HB3 0.04 -0.30 0.02 -0.04 1.80 1.51 1efeA16 ARG 39 HG2 0.08 0.01 -0.01 -0.04 1.67 1.70 1efeA16 ARG 39 HG3 0.04 0.15 0.13 -0.04 1.67 1.95 1efeA16 ARG 39 HD2 0.04 -0.13 -0.03 -0.04 3.22 3.06 1efeA16 ARG 39 HD3 0.04 0.05 -0.01 -0.04 3.22 3.27 1efeA16 GLY 40 H 0.01 -0.15 0.07 -0.55 8.43 7.82 1efeA16 GLY 40 HA2 -0.03 0.07 0.39 -0.51 4.01 3.93 1efeA16 GLY 40 HA3 0.01 0.29 0.63 -0.51 4.01 4.43 1efeA16 ILE 41 H 0.04 0.26 0.08 -0.55 8.25 8.07 1efeA16 ILE 41 HA -0.10 0.20 0.90 -0.75 4.18 4.42 1efeA16 ILE 41 HB -0.03 0.09 0.01 -0.04 1.89 1.92 1efeA16 ILE 41 HG12 -0.42 0.03 -0.07 -0.04 1.49 1.00 1efeA16 ILE 41 HG13 -0.28 -0.12 -0.49 -0.04 1.21 0.28 1efeA16 ILE 41 HG23 -0.27 0.00 0.08 -0.04 0.93 0.69 1efeA16 ILE 41 HD13 -1.00 0.05 -0.07 -0.04 0.88 -0.19 1efeA16 VAL 42 H 0.02 0.03 0.04 -0.55 8.24 7.78 1efeA16 VAL 42 HA 0.03 0.17 0.41 -0.75 4.13 3.98 1efeA16 VAL 42 HB 0.03 0.08 0.09 -0.04 2.12 2.27 1efeA16 VAL 42 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1efeA16 VAL 42 HG23 0.01 0.04 0.00 -0.04 0.95 0.96 1efeA16 GLU 43 H -0.00 0.01 -0.18 -0.55 8.60 7.89 1efeA16 GLU 43 HA -0.00 0.10 0.38 -0.75 4.29 4.01 1efeA16 GLU 43 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1efeA16 GLU 43 HB3 -0.01 0.10 -0.00 -0.04 1.99 2.04 1efeA16 GLU 43 HG2 -0.00 0.09 0.03 -0.04 2.34 2.42 1efeA16 GLU 43 HG3 -0.00 -0.15 0.05 -0.04 2.34 2.20 1efeA16 GLN 44 H -0.01 0.04 -0.34 -0.55 8.47 7.61 1efeA16 GLN 44 HA 0.01 0.07 0.43 -0.75 4.36 4.11 1efeA16 GLN 44 HB2 -0.02 0.12 0.15 -0.04 2.15 2.35 1efeA16 GLN 44 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 1efeA16 GLN 44 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 1efeA16 GLN 44 HG3 -0.02 -0.14 0.05 -0.04 2.39 2.24 1efeA16 GLN 44 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 1efeA16 GLN 44 HE22 -0.02 0.02 0.04 -0.04 7.69 7.70 1efeA16 CYS 45 H 0.02 0.31 -0.10 -0.55 8.50 8.18 1efeA16 CYS 45 HA 0.06 0.20 0.61 -0.75 4.58 4.69 1efeA16 CYS 45 HB2 0.04 0.01 0.17 -0.04 2.97 3.15 1efeA16 CYS 45 HB3 0.06 -0.04 0.13 -0.04 2.97 3.08 1efeA16 CYS 46 H 0.02 0.37 -0.13 -0.55 8.50 8.21 1efeA16 CYS 46 HA 0.03 0.06 0.24 -0.75 4.58 4.16 1efeA16 CYS 46 HB2 -0.01 0.05 0.16 -0.04 2.97 3.14 1efeA16 CYS 46 HB3 -0.01 -0.05 -0.03 -0.04 2.97 2.83 1efeA16 THR 47 H -0.02 0.25 -0.28 -0.55 8.28 7.68 1efeA16 THR 47 HA -0.15 0.01 0.42 -0.75 4.39 3.92 1efeA16 THR 47 HB -0.02 0.09 0.10 -0.04 4.32 4.45 1efeA16 THR 47 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.06 1efeA16 SER 48 H 0.01 0.26 -0.23 -0.55 8.46 7.96 1efeA16 SER 48 HA 0.13 0.11 0.82 -0.75 4.49 4.80 1efeA16 SER 48 HB2 0.06 0.05 0.02 -0.04 3.95 4.03 1efeA16 SER 48 HB3 0.08 -0.01 0.01 -0.04 3.93 3.97 1efeA16 ILE 49 H 0.22 0.09 0.08 -0.55 8.25 8.10 1efeA16 ILE 49 HA 0.11 -0.04 0.49 -0.75 4.18 3.98 1efeA16 ILE 49 HB 0.02 -0.04 0.09 -0.04 1.89 1.93 1efeA16 ILE 49 HG12 -0.16 0.15 -0.26 -0.04 1.49 1.18 1efeA16 ILE 49 HG13 -0.07 -0.03 -0.03 -0.04 1.21 1.04 1efeA16 ILE 49 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 1efeA16 ILE 49 HD13 -0.19 -0.01 -0.13 -0.04 0.88 0.52 1efeA16 CYS 50 H 0.07 0.10 0.27 -0.55 8.50 8.38 1efeA16 CYS 50 HA 0.09 0.08 0.69 -0.75 4.58 4.69 1efeA16 CYS 50 HB2 0.08 -0.03 0.22 -0.04 2.97 3.20 1efeA16 CYS 50 HB3 0.11 0.01 -0.00 -0.04 2.97 3.05 1efeA16 SER 51 H 0.08 0.13 0.16 -0.55 8.46 8.29 1efeA16 SER 51 HA 0.04 0.16 0.49 -0.75 4.49 4.42 1efeA16 SER 51 HB2 0.07 -0.03 0.13 -0.04 3.95 4.07 1efeA16 SER 51 HB3 0.05 0.13 0.11 -0.04 3.93 4.18 1efeA16 LEU 52 H 0.05 0.20 0.17 -0.55 8.37 8.24 1efeA16 LEU 52 HA 0.05 0.13 0.38 -0.75 4.35 4.15 1efeA16 LEU 52 HB2 0.03 0.06 0.14 -0.04 1.64 1.83 1efeA16 LEU 52 HB3 0.06 -0.05 0.13 -0.04 1.64 1.74 1efeA16 LEU 52 HG 0.03 -0.00 -0.19 -0.04 1.64 1.43 1efeA16 LEU 52 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1efeA16 LEU 52 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 1efeA16 TYR 53 H 0.18 0.07 -0.15 -0.55 8.29 7.83 1efeA16 TYR 53 HA 0.00 0.13 0.35 -0.75 4.56 4.29 1efeA16 TYR 53 HB2 0.00 0.03 0.09 -0.04 3.06 3.14 1efeA16 TYR 53 HB3 0.00 -0.06 0.03 -0.04 2.98 2.92 1efeA16 TYR 53 HD2 -0.01 -0.01 -0.17 -0.04 7.15 6.92 1efeA16 TYR 53 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.76 1efeA16 GLN 54 H 0.18 0.07 -0.36 -0.55 8.47 7.81 1efeA16 GLN 54 HA -0.00 0.08 0.40 -0.75 4.36 4.08 1efeA16 GLN 54 HB2 0.14 0.12 0.09 -0.04 2.15 2.46 1efeA16 GLN 54 HB3 0.16 0.03 0.00 -0.04 2.02 2.17 1efeA16 GLN 54 HG2 0.18 -0.11 0.02 -0.04 2.40 2.45 1efeA16 GLN 54 HG3 0.12 0.01 0.06 -0.04 2.39 2.53 1efeA16 GLN 54 HE21 0.09 0.00 0.01 -0.04 6.97 7.02 1efeA16 GLN 54 HE22 0.02 0.03 -0.01 -0.04 7.69 7.70 1efeA16 LEU 55 H 0.10 0.37 -0.21 -0.55 8.37 8.09 1efeA16 LEU 55 HA 0.34 -0.01 0.35 -0.75 4.35 4.27 1efeA16 LEU 55 HB2 0.07 0.13 0.13 -0.04 1.64 1.93 1efeA16 LEU 55 HB3 0.10 0.01 -0.01 -0.04 1.64 1.70 1efeA16 LEU 55 HG 0.13 0.06 -0.07 -0.04 1.64 1.72 1efeA16 LEU 55 HD13 0.05 0.00 -0.17 -0.04 0.93 0.77 1efeA16 LEU 55 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.95 1efeA16 GLU 56 H -0.01 0.44 -0.26 -0.55 8.60 8.22 1efeA16 GLU 56 HA -0.00 0.10 0.29 -0.75 4.29 3.92 1efeA16 GLU 56 HB2 -0.22 0.10 0.12 -0.04 2.09 2.05 1efeA16 GLU 56 HB3 -0.13 -0.01 -0.03 -0.04 1.99 1.78 1efeA16 GLU 56 HG2 -0.03 0.11 0.02 -0.04 2.34 2.41 1efeA16 GLU 56 HG3 -0.02 0.14 0.08 -0.04 2.34 2.50 1efeA16 ASN 57 H -0.21 0.31 -0.36 -0.55 8.53 7.72 1efeA16 ASN 57 HA -0.18 0.01 0.31 -0.75 4.76 4.14 1efeA16 ASN 57 HB2 -0.41 0.16 0.17 -0.04 2.88 2.76 1efeA16 ASN 57 HB3 -0.31 -0.06 0.01 -0.04 2.79 2.39 1efeA16 ASN 57 HD21 -0.26 0.01 -0.02 -0.04 7.03 6.72 1efeA16 ASN 57 HD22 -0.61 -0.05 -0.03 -0.04 7.74 7.01 1efeA16 TYR 58 H -0.11 0.36 -0.21 -0.55 8.29 7.78 1efeA16 TYR 58 HA -0.05 0.00 0.41 -0.75 4.56 4.17 1efeA16 TYR 58 HB2 0.08 0.14 0.11 -0.04 3.06 3.35 1efeA16 TYR 58 HB3 -0.28 -0.05 -0.01 -0.04 2.98 2.59 1efeA16 TYR 58 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 1efeA16 TYR 58 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 1efeA16 CYS 59 H 0.17 0.39 -0.42 -0.55 8.50 8.10 1efeA16 CYS 59 HA 0.27 -0.06 0.60 -0.75 4.58 4.63 1efeA16 CYS 59 HB2 0.25 -0.01 0.04 -0.04 2.97 3.22 1efeA16 CYS 59 HB3 0.10 0.09 0.16 -0.04 2.97 3.27 1efeA16 ASN 60 H 0.10 0.32 -0.50 -0.55 8.53 7.90 1efeA16 ASN 60 HA 0.04 0.14 0.26 -0.75 4.76 4.44 1efeA16 ASN 60 HB2 0.05 -0.03 0.10 -0.04 2.88 2.96 1efeA16 ASN 60 HB3 0.03 -0.06 0.08 -0.04 2.79 2.80 1efeA16 ASN 60 HD21 -0.01 -0.12 0.06 -0.04 7.03 6.92 1efeA16 ASN 60 HD22 -0.05 -0.06 0.07 -0.04 7.74 7.65