============================================================================= 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 -13.643 -3.093 -4.399 -99.200 -91.000 HIS 5 0.900 -13.590 11.606 -6.330 -99.200 -91.000 HIS 10 0.900 -21.956 7.950 0.933 -99.200 -91.000 TYR 16 0.840 -17.266 7.155 13.358 -99.200 -91.000 PHE 24 1.000 -10.207 7.144 14.062 -99.200 -91.000 PHE 25 1.000 -12.051 14.673 18.535 -99.200 -91.000 TYR 26 0.840 -10.147 12.203 9.854 -99.200 -91.000 TYR 33 0.840 -3.318 29.066 18.659 -99.200 -91.000 TYR 53 0.840 0.735 3.256 2.184 -99.200 -91.000 TYR 58 0.840 -5.281 10.643 6.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA17 PHE 1 HA 0.01 -0.09 0.22 -0.75 4.62 4.01 1efeA17 PHE 1 HB2 0.01 -0.02 0.05 -0.04 3.15 3.15 1efeA17 PHE 1 HB3 0.01 -0.02 0.04 -0.04 3.06 3.04 1efeA17 PHE 1 HD2 0.01 -0.04 -0.15 -0.04 7.28 7.06 1efeA17 PHE 1 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 1efeA17 PHE 1 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1efeA17 VAL 2 H -0.67 0.12 0.13 -0.55 8.24 7.27 1efeA17 VAL 2 HA -0.09 0.22 0.86 -0.75 4.13 4.36 1efeA17 VAL 2 HB -0.10 -0.07 0.03 -0.04 2.12 1.95 1efeA17 VAL 2 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 1efeA17 VAL 2 HG23 -0.19 -0.00 -0.05 -0.04 0.95 0.67 1efeA17 ASN 3 H -0.07 0.17 -0.00 -0.55 8.53 8.08 1efeA17 ASN 3 HA -0.12 0.09 0.67 -0.75 4.76 4.65 1efeA17 ASN 3 HB2 0.05 0.07 -0.26 -0.04 2.88 2.69 1efeA17 ASN 3 HB3 0.03 -0.03 0.10 -0.04 2.79 2.85 1efeA17 ASN 3 HD21 0.08 -0.05 -0.01 -0.04 7.03 7.01 1efeA17 ASN 3 HD22 0.04 0.00 -0.02 -0.04 7.74 7.73 1efeA17 GLN 4 H -0.06 0.09 0.02 -0.55 8.47 7.98 1efeA17 GLN 4 HA 0.04 0.10 0.54 -0.75 4.36 4.29 1efeA17 GLN 4 HB2 -0.04 0.04 0.06 -0.04 2.15 2.17 1efeA17 GLN 4 HB3 0.01 -0.06 0.17 -0.04 2.02 2.10 1efeA17 GLN 4 HG2 -0.01 0.04 0.00 -0.04 2.40 2.39 1efeA17 GLN 4 HG3 -0.05 -0.09 -0.04 -0.04 2.39 2.16 1efeA17 GLN 4 HE21 -0.04 0.01 -0.01 -0.04 6.97 6.88 1efeA17 GLN 4 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.60 1efeA17 HIS 5 H 0.22 0.05 0.13 -0.55 8.41 8.27 1efeA17 HIS 5 HA 0.00 0.10 0.42 -0.75 4.63 4.40 1efeA17 HIS 5 HB2 -0.03 -0.11 0.11 -0.04 3.26 3.20 1efeA17 HIS 5 HB3 -0.01 0.09 -0.05 -0.04 3.20 3.19 1efeA17 HIS 5 HD2 -0.01 -0.11 0.04 -0.04 6.97 6.84 1efeA17 HIS 5 HE1 0.01 0.21 -0.16 -0.04 7.75 7.76 1efeA17 LEU 6 H 0.03 0.26 0.07 -0.55 8.37 8.19 1efeA17 LEU 6 HA 0.05 0.11 0.70 -0.75 4.35 4.45 1efeA17 LEU 6 HB2 0.03 0.02 0.17 -0.04 1.64 1.83 1efeA17 LEU 6 HB3 0.03 -0.04 0.05 -0.04 1.64 1.65 1efeA17 LEU 6 HG 0.02 0.10 -0.22 -0.04 1.64 1.50 1efeA17 LEU 6 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1efeA17 LEU 6 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 1efeA17 CYS 7 H 0.06 0.28 0.04 -0.55 8.50 8.33 1efeA17 CYS 7 HA 0.04 0.18 0.64 -0.75 4.58 4.69 1efeA17 CYS 7 HB2 0.07 0.08 -0.42 -0.04 2.97 2.66 1efeA17 CYS 7 HB3 0.03 -0.00 -0.10 -0.04 2.97 2.86 1efeA17 GLY 8 H 0.04 0.17 0.12 -0.55 8.43 8.22 1efeA17 GLY 8 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 1efeA17 GLY 8 HA3 0.07 0.05 0.44 -0.51 4.01 4.06 1efeA17 SER 9 H 0.10 0.17 0.22 -0.55 8.46 8.40 1efeA17 SER 9 HA 0.01 0.09 0.46 -0.75 4.49 4.30 1efeA17 SER 9 HB2 -0.00 0.03 0.14 -0.04 3.95 4.07 1efeA17 SER 9 HB3 -0.04 0.02 0.12 -0.04 3.93 3.99 1efeA17 HIS 10 H 0.26 0.14 -0.06 -0.55 8.41 8.20 1efeA17 HIS 10 HA 0.01 0.06 0.38 -0.75 4.63 4.32 1efeA17 HIS 10 HB2 0.01 0.17 0.18 -0.04 3.26 3.58 1efeA17 HIS 10 HB3 0.01 0.05 0.01 -0.04 3.20 3.22 1efeA17 HIS 10 HD2 -0.00 0.03 0.01 -0.04 6.97 6.96 1efeA17 HIS 10 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 1efeA17 LEU 11 H 0.10 0.41 -0.48 -0.55 8.37 7.85 1efeA17 LEU 11 HA 0.02 0.06 0.23 -0.75 4.35 3.91 1efeA17 LEU 11 HB2 0.04 -0.02 -0.57 -0.04 1.64 1.05 1efeA17 LEU 11 HB3 0.01 0.07 -0.14 -0.04 1.64 1.55 1efeA17 LEU 11 HG -0.08 -0.01 -0.33 -0.04 1.64 1.18 1efeA17 LEU 11 HD13 -0.01 0.07 -0.04 -0.04 0.93 0.91 1efeA17 LEU 11 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 1efeA17 VAL 12 H -0.01 0.23 -0.26 -0.55 8.24 7.65 1efeA17 VAL 12 HA -0.15 0.07 0.39 -0.75 4.13 3.67 1efeA17 VAL 12 HB 0.01 0.06 0.13 -0.04 2.12 2.28 1efeA17 VAL 12 HG13 0.11 0.01 -0.09 -0.04 0.97 0.95 1efeA17 VAL 12 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 1efeA17 GLU 13 H 0.01 0.49 -0.16 -0.55 8.60 8.40 1efeA17 GLU 13 HA 0.14 0.01 0.36 -0.75 4.29 4.05 1efeA17 GLU 13 HB2 -0.05 0.05 0.11 -0.04 2.09 2.15 1efeA17 GLU 13 HB3 -0.04 0.05 0.14 -0.04 1.99 2.09 1efeA17 GLU 13 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 1efeA17 GLU 13 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 1efeA17 ALA 14 H 0.02 0.67 -0.27 -0.55 8.40 8.27 1efeA17 ALA 14 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1efeA17 ALA 14 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 1efeA17 LEU 15 H -0.07 0.46 -0.23 -0.55 8.37 7.98 1efeA17 LEU 15 HA -0.09 -0.01 0.41 -0.75 4.35 3.91 1efeA17 LEU 15 HB2 -0.33 0.19 0.21 -0.04 1.64 1.67 1efeA17 LEU 15 HB3 -0.19 -0.02 0.02 -0.04 1.64 1.41 1efeA17 LEU 15 HG -0.20 0.16 0.11 -0.04 1.64 1.66 1efeA17 LEU 15 HD13 -0.81 -0.03 -0.03 -0.04 0.93 0.02 1efeA17 LEU 15 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 1efeA17 TYR 16 H -0.04 0.43 -0.12 -0.55 8.29 8.01 1efeA17 TYR 16 HA 0.07 0.01 0.37 -0.75 4.56 4.25 1efeA17 TYR 16 HB2 -0.02 0.12 0.16 -0.04 3.06 3.27 1efeA17 TYR 16 HB3 -0.02 -0.02 -0.03 -0.04 2.98 2.87 1efeA17 TYR 16 HD2 -0.05 0.03 -0.08 -0.04 7.15 7.00 1efeA17 TYR 16 HE2 -0.14 -0.03 -0.06 -0.04 6.85 6.57 1efeA17 LEU 17 H 0.11 0.47 -0.26 -0.55 8.37 8.14 1efeA17 LEU 17 HA 0.07 0.00 0.40 -0.75 4.35 4.06 1efeA17 LEU 17 HB2 0.05 0.08 0.20 -0.04 1.64 1.93 1efeA17 LEU 17 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 1efeA17 LEU 17 HG 0.07 0.09 0.06 -0.04 1.64 1.82 1efeA17 LEU 17 HD13 0.02 -0.05 -0.18 -0.04 0.93 0.69 1efeA17 LEU 17 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1efeA17 VAL 18 H 0.03 0.64 -0.07 -0.55 8.24 8.30 1efeA17 VAL 18 HA 0.02 0.02 0.48 -0.75 4.13 3.89 1efeA17 VAL 18 HB -0.02 -0.01 0.21 -0.04 2.12 2.26 1efeA17 VAL 18 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.78 1efeA17 VAL 18 HG23 0.02 -0.06 -0.02 -0.04 0.95 0.85 1efeA17 CYS 19 H 0.01 0.50 0.14 -0.55 8.50 8.60 1efeA17 CYS 19 HA -0.01 0.06 0.47 -0.75 4.58 4.35 1efeA17 CYS 19 HB2 0.19 0.15 0.19 -0.04 2.97 3.46 1efeA17 CYS 19 HB3 0.22 -0.10 0.07 -0.04 2.97 3.12 1efeA17 GLY 20 H 0.12 0.31 -0.16 -0.55 8.43 8.16 1efeA17 GLY 20 HA2 0.11 0.14 0.35 -0.51 4.01 4.11 1efeA17 GLY 20 HA3 0.07 0.03 0.35 -0.51 4.01 3.96 1efeA17 GLU 21 H 0.23 0.10 -0.38 -0.55 8.60 8.00 1efeA17 GLU 21 HA 0.08 0.16 0.77 -0.75 4.29 4.55 1efeA17 GLU 21 HB2 0.21 0.02 -0.07 -0.04 2.09 2.21 1efeA17 GLU 21 HB3 0.11 -0.20 0.06 -0.04 1.99 1.92 1efeA17 GLU 21 HG2 0.07 0.00 0.02 -0.04 2.34 2.38 1efeA17 GLU 21 HG3 0.09 0.23 -0.57 -0.04 2.34 2.04 1efeA17 ARG 22 H 0.02 0.18 0.09 -0.55 8.46 8.19 1efeA17 ARG 22 HA -0.29 0.25 0.74 -0.75 4.34 4.29 1efeA17 ARG 22 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 1efeA17 ARG 22 HB3 -0.07 0.03 0.11 -0.04 1.80 1.82 1efeA17 ARG 22 HG2 0.12 0.06 -0.11 -0.04 1.67 1.70 1efeA17 ARG 22 HG3 0.05 -0.04 -0.27 -0.04 1.67 1.36 1efeA17 ARG 22 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1efeA17 ARG 22 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 1efeA17 GLY 23 H 0.03 0.05 -0.21 -0.55 8.43 7.75 1efeA17 GLY 23 HA2 0.02 0.08 0.42 -0.51 4.01 4.02 1efeA17 GLY 23 HA3 0.08 0.01 0.27 -0.51 4.01 3.86 1efeA17 PHE 24 H 0.22 0.06 -0.15 -0.55 8.34 7.92 1efeA17 PHE 24 HA 0.09 0.05 0.55 -0.75 4.62 4.55 1efeA17 PHE 24 HB2 0.08 -0.02 0.07 -0.04 3.15 3.25 1efeA17 PHE 24 HB3 0.05 0.01 0.07 -0.04 3.06 3.14 1efeA17 PHE 24 HD2 0.08 -0.11 -0.14 -0.04 7.28 7.07 1efeA17 PHE 24 HE2 -0.12 0.01 -0.04 -0.04 7.38 7.19 1efeA17 PHE 24 HZ -0.29 -0.02 -0.11 -0.04 7.32 6.85 1efeA17 PHE 25 H 0.27 0.14 0.19 -0.55 8.34 8.39 1efeA17 PHE 25 HA -0.10 0.18 0.47 -0.75 4.62 4.42 1efeA17 PHE 25 HB2 0.00 0.07 0.12 -0.04 3.15 3.30 1efeA17 PHE 25 HB3 0.04 -0.08 0.04 -0.04 3.06 3.02 1efeA17 PHE 25 HD2 0.01 0.01 -0.06 -0.04 7.28 7.19 1efeA17 PHE 25 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1efeA17 PHE 25 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 1efeA17 TYR 26 H 0.44 -0.00 -0.28 -0.55 8.29 7.90 1efeA17 TYR 26 HA 0.21 0.03 0.20 -0.75 4.56 4.25 1efeA17 TYR 26 HB2 0.33 0.03 -0.27 -0.04 3.06 3.11 1efeA17 TYR 26 HB3 0.01 0.23 0.04 -0.04 2.98 3.23 1efeA17 TYR 26 HD2 0.01 0.05 0.04 -0.04 7.15 7.20 1efeA17 TYR 26 HE2 -0.22 -0.04 -0.00 -0.04 6.85 6.55 1efeA17 THR 27 H 0.19 -0.02 -0.21 -0.55 8.28 7.69 1efeA17 THR 27 HA 0.10 0.14 0.59 -0.75 4.39 4.46 1efeA17 THR 27 HB 0.04 -0.06 0.11 -0.04 4.32 4.37 1efeA17 THR 27 HG23 -0.03 0.04 -0.04 -0.04 1.22 1.16 1efeA17 PRO 28 HA -0.12 0.08 0.38 -0.51 4.44 4.27 1efeA17 PRO 28 HB2 -0.06 -0.10 0.06 -0.04 2.28 2.14 1efeA17 PRO 28 HB3 -0.14 -0.02 0.13 -0.04 2.02 1.95 1efeA17 PRO 28 HG2 -0.03 0.09 0.04 -0.04 2.03 2.09 1efeA17 PRO 28 HG3 -0.04 -0.10 0.14 -0.04 2.03 1.99 1efeA17 PRO 28 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 1efeA17 PRO 28 HD3 -0.09 0.31 0.30 -0.04 3.65 4.12 1efeA17 LYS 29 H -0.04 0.08 0.15 -0.55 8.42 8.06 1efeA17 LYS 29 HA -0.04 0.14 0.42 -0.75 4.32 4.09 1efeA17 LYS 29 HB2 -0.02 -0.09 0.14 -0.04 1.87 1.86 1efeA17 LYS 29 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 1efeA17 LYS 29 HG2 -0.02 0.06 0.06 -0.04 1.46 1.52 1efeA17 LYS 29 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 1efeA17 LYS 29 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1efeA17 LYS 29 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1efeA17 LYS 29 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1efeA17 LYS 29 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1efeA17 THR 30 H -0.03 -0.04 -0.12 -0.55 8.28 7.54 1efeA17 THR 30 HA -0.02 -0.04 0.33 -0.75 4.39 3.90 1efeA17 THR 30 HB -0.06 0.23 0.14 -0.04 4.32 4.59 1efeA17 THR 30 HG23 -0.03 0.05 0.03 -0.04 1.22 1.22 1efeA17 ARG 31 H -0.07 0.91 0.20 -0.55 8.46 8.95 1efeA17 ARG 31 HA -0.09 0.01 0.29 -0.75 4.34 3.79 1efeA17 ARG 31 HB2 -0.03 0.18 -0.32 -0.04 1.90 1.69 1efeA17 ARG 31 HB3 -0.03 -0.03 0.17 -0.04 1.80 1.87 1efeA17 ARG 31 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.60 1efeA17 ARG 31 HG3 -0.03 -0.11 -0.33 -0.04 1.67 1.16 1efeA17 ARG 31 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.03 1efeA17 ARG 31 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1efeA17 ARG 32 H -0.10 0.14 -0.31 -0.55 8.46 7.64 1efeA17 ARG 32 HA -0.01 0.06 0.78 -0.75 4.34 4.41 1efeA17 ARG 32 HB2 -0.01 0.11 -0.28 -0.04 1.90 1.67 1efeA17 ARG 32 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 1efeA17 ARG 32 HG2 0.02 0.09 -0.19 -0.04 1.67 1.54 1efeA17 ARG 32 HG3 0.04 -0.06 -0.20 -0.04 1.67 1.41 1efeA17 ARG 32 HD2 0.02 0.06 0.11 -0.04 3.22 3.37 1efeA17 ARG 32 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1efeA17 TYR 33 H 0.12 0.07 0.09 -0.55 8.29 8.02 1efeA17 TYR 33 HA -0.00 0.07 0.55 -0.75 4.56 4.42 1efeA17 TYR 33 HB2 -0.00 -0.04 0.18 -0.04 3.06 3.16 1efeA17 TYR 33 HB3 -0.00 -0.02 -0.00 -0.04 2.98 2.92 1efeA17 TYR 33 HD2 -0.00 0.01 0.02 -0.04 7.15 7.13 1efeA17 TYR 33 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1efeA17 PRO 34 HA 0.07 0.08 0.37 -0.51 4.44 4.45 1efeA17 PRO 34 HB2 0.04 -0.11 0.08 -0.04 2.28 2.24 1efeA17 PRO 34 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1efeA17 PRO 34 HG2 0.05 0.08 -0.14 -0.04 2.03 1.98 1efeA17 PRO 34 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 1efeA17 PRO 34 HD2 0.11 -0.04 0.11 -0.04 3.68 3.82 1efeA17 PRO 34 HD3 0.15 0.10 0.15 -0.04 3.65 4.01 1efeA17 GLY 35 H 0.03 0.02 0.08 -0.55 8.43 8.02 1efeA17 GLY 35 HA2 0.02 0.19 0.45 -0.51 4.01 4.16 1efeA17 GLY 35 HA3 0.02 -0.10 0.33 -0.51 4.01 3.75 1efeA17 ASP 36 H 0.02 -0.01 0.07 -0.55 8.40 7.93 1efeA17 ASP 36 HA 0.02 -0.06 0.31 -0.75 4.63 4.15 1efeA17 ASP 36 HB2 0.02 0.31 -0.41 -0.04 2.71 2.58 1efeA17 ASP 36 HB3 0.01 -0.02 0.14 -0.04 2.70 2.80 1efeA17 VAL 37 H 0.02 -0.08 -0.11 -0.55 8.24 7.52 1efeA17 VAL 37 HA 0.02 -0.06 0.29 -0.75 4.13 3.63 1efeA17 VAL 37 HB 0.01 0.28 -0.10 -0.04 2.12 2.27 1efeA17 VAL 37 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 1efeA17 VAL 37 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 1efeA17 LYS 38 H 0.02 0.13 0.14 -0.55 8.42 8.15 1efeA17 LYS 38 HA 0.01 0.24 0.70 -0.75 4.32 4.52 1efeA17 LYS 38 HB2 0.02 -0.03 -0.03 -0.04 1.87 1.79 1efeA17 LYS 38 HB3 0.03 -0.11 0.15 -0.04 1.79 1.81 1efeA17 LYS 38 HG2 0.02 0.16 -0.01 -0.04 1.46 1.59 1efeA17 LYS 38 HG3 0.02 -0.09 -0.79 -0.04 1.46 0.56 1efeA17 LYS 38 HD2 0.03 -0.06 -0.08 -0.04 1.69 1.53 1efeA17 LYS 38 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 1efeA17 LYS 38 HE2 0.02 0.15 -0.04 -0.04 2.99 3.08 1efeA17 LYS 38 HE3 0.02 -0.09 -0.09 -0.04 2.99 2.79 1efeA17 ARG 39 H 0.02 0.22 0.18 -0.55 8.46 8.32 1efeA17 ARG 39 HA 0.02 -0.00 0.39 -0.75 4.34 3.99 1efeA17 ARG 39 HB2 0.02 0.31 0.02 -0.04 1.90 2.22 1efeA17 ARG 39 HB3 0.03 -0.09 0.18 -0.04 1.80 1.88 1efeA17 ARG 39 HG2 0.05 0.04 0.03 -0.04 1.67 1.75 1efeA17 ARG 39 HG3 0.03 -0.05 -0.23 -0.04 1.67 1.38 1efeA17 ARG 39 HD2 0.03 0.04 -0.07 -0.04 3.22 3.18 1efeA17 ARG 39 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1efeA17 GLY 40 H 0.00 0.12 -0.17 -0.55 8.43 7.84 1efeA17 GLY 40 HA2 0.01 0.17 0.35 -0.51 4.01 4.03 1efeA17 GLY 40 HA3 0.01 0.10 0.28 -0.51 4.01 3.88 1efeA17 ILE 41 H -0.01 0.04 -0.03 -0.55 8.25 7.70 1efeA17 ILE 41 HA 0.03 0.15 0.47 -0.75 4.18 4.07 1efeA17 ILE 41 HB -0.07 -0.06 0.10 -0.04 1.89 1.83 1efeA17 ILE 41 HG12 0.03 0.10 0.02 -0.04 1.49 1.59 1efeA17 ILE 41 HG13 -0.00 -0.09 0.06 -0.04 1.21 1.14 1efeA17 ILE 41 HG23 0.05 0.03 -0.07 -0.04 0.93 0.91 1efeA17 ILE 41 HD13 -0.01 0.00 0.07 -0.04 0.88 0.90 1efeA17 VAL 42 H -0.01 -0.07 -0.25 -0.55 8.24 7.35 1efeA17 VAL 42 HA 0.01 0.11 0.40 -0.75 4.13 3.89 1efeA17 VAL 42 HB 0.03 -0.09 0.16 -0.04 2.12 2.18 1efeA17 VAL 42 HG13 0.06 0.02 -0.03 -0.04 0.97 0.98 1efeA17 VAL 42 HG23 0.07 0.01 0.05 -0.04 0.95 1.04 1efeA17 GLU 43 H 0.02 0.77 -0.11 -0.55 8.60 8.73 1efeA17 GLU 43 HA 0.03 -0.04 0.43 -0.75 4.29 3.96 1efeA17 GLU 43 HB2 0.02 0.19 0.22 -0.04 2.09 2.49 1efeA17 GLU 43 HB3 0.03 -0.07 0.03 -0.04 1.99 1.94 1efeA17 GLU 43 HG2 0.02 -0.10 0.08 -0.04 2.34 2.31 1efeA17 GLU 43 HG3 0.02 -0.08 0.20 -0.04 2.34 2.44 1efeA17 GLN 44 H 0.03 0.31 -0.39 -0.55 8.47 7.88 1efeA17 GLN 44 HA 0.04 0.01 0.40 -0.75 4.36 4.06 1efeA17 GLN 44 HB2 0.05 0.18 0.17 -0.04 2.15 2.51 1efeA17 GLN 44 HB3 0.04 -0.03 0.03 -0.04 2.02 2.03 1efeA17 GLN 44 HG2 0.03 -0.05 0.06 -0.04 2.40 2.40 1efeA17 GLN 44 HG3 0.03 0.26 0.17 -0.04 2.39 2.81 1efeA17 GLN 44 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.95 1efeA17 GLN 44 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1efeA17 CYS 45 H 0.05 0.29 -0.21 -0.55 8.50 8.09 1efeA17 CYS 45 HA 0.04 0.22 0.55 -0.75 4.58 4.64 1efeA17 CYS 45 HB2 0.05 0.11 0.18 -0.04 2.97 3.27 1efeA17 CYS 45 HB3 0.05 -0.07 0.12 -0.04 2.97 3.03 1efeA17 CYS 46 H 0.06 0.23 -0.31 -0.55 8.50 7.93 1efeA17 CYS 46 HA 0.12 -0.02 0.32 -0.75 4.58 4.25 1efeA17 CYS 46 HB2 0.05 0.13 0.27 -0.04 2.97 3.37 1efeA17 CYS 46 HB3 0.05 -0.07 -0.01 -0.04 2.97 2.90 1efeA17 THR 47 H 0.07 0.49 -0.03 -0.55 8.28 8.26 1efeA17 THR 47 HA 0.05 -0.00 0.46 -0.75 4.39 4.15 1efeA17 THR 47 HB 0.05 0.06 0.13 -0.04 4.32 4.52 1efeA17 THR 47 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 1efeA17 SER 48 H 0.09 0.45 -0.13 -0.55 8.46 8.32 1efeA17 SER 48 HA 0.11 0.08 0.84 -0.75 4.49 4.77 1efeA17 SER 48 HB2 0.04 0.14 0.09 -0.04 3.95 4.18 1efeA17 SER 48 HB3 0.03 -0.04 -0.00 -0.04 3.93 3.88 1efeA17 ILE 49 H -0.07 0.08 0.10 -0.55 8.25 7.80 1efeA17 ILE 49 HA -0.32 0.07 0.47 -0.75 4.18 3.65 1efeA17 ILE 49 HB -0.12 -0.06 0.14 -0.04 1.89 1.81 1efeA17 ILE 49 HG12 -1.17 0.01 -0.05 -0.04 1.49 0.24 1efeA17 ILE 49 HG13 -0.55 -0.01 0.05 -0.04 1.21 0.66 1efeA17 ILE 49 HG23 -0.13 0.01 -0.10 -0.04 0.93 0.67 1efeA17 ILE 49 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.83 1efeA17 CYS 50 H -0.05 0.15 0.27 -0.55 8.50 8.33 1efeA17 CYS 50 HA 0.02 0.08 0.65 -0.75 4.58 4.57 1efeA17 CYS 50 HB2 0.05 0.01 0.19 -0.04 2.97 3.17 1efeA17 CYS 50 HB3 0.08 -0.03 0.04 -0.04 2.97 3.03 1efeA17 SER 51 H 0.04 0.09 0.16 -0.55 8.46 8.20 1efeA17 SER 51 HA 0.03 0.19 0.50 -0.75 4.49 4.46 1efeA17 SER 51 HB2 0.04 0.01 0.14 -0.04 3.95 4.11 1efeA17 SER 51 HB3 0.02 0.12 0.14 -0.04 3.93 4.17 1efeA17 LEU 52 H 0.06 0.22 0.17 -0.55 8.37 8.27 1efeA17 LEU 52 HA 0.05 0.12 0.37 -0.75 4.35 4.15 1efeA17 LEU 52 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 1efeA17 LEU 52 HB3 0.06 -0.03 0.10 -0.04 1.64 1.73 1efeA17 LEU 52 HG 0.02 -0.03 -0.13 -0.04 1.64 1.47 1efeA17 LEU 52 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 1efeA17 LEU 52 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1efeA17 TYR 53 H 0.16 0.05 -0.25 -0.55 8.29 7.70 1efeA17 TYR 53 HA -0.03 0.12 0.35 -0.75 4.56 4.25 1efeA17 TYR 53 HB2 -0.02 0.03 0.07 -0.04 3.06 3.10 1efeA17 TYR 53 HB3 -0.03 -0.06 0.03 -0.04 2.98 2.88 1efeA17 TYR 53 HD2 -0.04 -0.01 -0.18 -0.04 7.15 6.88 1efeA17 TYR 53 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 1efeA17 GLN 54 H 0.14 0.15 -0.33 -0.55 8.47 7.88 1efeA17 GLN 54 HA -0.08 0.06 0.38 -0.75 4.36 3.96 1efeA17 GLN 54 HB2 0.08 0.20 0.09 -0.04 2.15 2.48 1efeA17 GLN 54 HB3 0.04 0.02 -0.00 -0.04 2.02 2.03 1efeA17 GLN 54 HG2 0.05 0.04 0.02 -0.04 2.40 2.47 1efeA17 GLN 54 HG3 0.13 -0.10 0.03 -0.04 2.39 2.41 1efeA17 GLN 54 HE21 0.03 0.02 0.01 -0.04 6.97 7.00 1efeA17 GLN 54 HE22 0.04 0.06 0.03 -0.04 7.69 7.77 1efeA17 LEU 55 H 0.04 0.29 -0.28 -0.55 8.37 7.88 1efeA17 LEU 55 HA 0.29 -0.00 0.34 -0.75 4.35 4.22 1efeA17 LEU 55 HB2 0.03 0.21 0.15 -0.04 1.64 1.99 1efeA17 LEU 55 HB3 0.04 0.00 -0.01 -0.04 1.64 1.64 1efeA17 LEU 55 HG 0.10 0.03 -0.01 -0.04 1.64 1.71 1efeA17 LEU 55 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1efeA17 LEU 55 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.93 1efeA17 GLU 56 H -0.10 0.36 -0.32 -0.55 8.60 8.00 1efeA17 GLU 56 HA -0.11 0.06 0.33 -0.75 4.29 3.81 1efeA17 GLU 56 HB2 -0.34 0.20 0.15 -0.04 2.09 2.06 1efeA17 GLU 56 HB3 -0.22 -0.00 -0.02 -0.04 1.99 1.71 1efeA17 GLU 56 HG2 -0.08 0.02 0.00 -0.04 2.34 2.24 1efeA17 GLU 56 HG3 -0.08 0.16 0.05 -0.04 2.34 2.43 1efeA17 ASN 57 H -0.30 0.31 -0.35 -0.55 8.53 7.64 1efeA17 ASN 57 HA -0.24 0.02 0.29 -0.75 4.76 4.08 1efeA17 ASN 57 HB2 -0.33 -0.01 0.12 -0.04 2.88 2.62 1efeA17 ASN 57 HB3 -0.58 0.12 0.15 -0.04 2.79 2.45 1efeA17 ASN 57 HD21 -0.49 -0.01 -0.09 -0.04 7.03 6.41 1efeA17 ASN 57 HD22 -0.17 -0.04 -0.06 -0.04 7.74 7.42 1efeA17 TYR 58 H -0.36 0.38 -0.18 -0.55 8.29 7.58 1efeA17 TYR 58 HA -0.07 -0.05 0.36 -0.75 4.56 4.05 1efeA17 TYR 58 HB2 -0.03 0.20 0.10 -0.04 3.06 3.29 1efeA17 TYR 58 HB3 0.06 -0.08 0.01 -0.04 2.98 2.93 1efeA17 TYR 58 HD2 -0.03 -0.00 -0.02 -0.04 7.15 7.06 1efeA17 TYR 58 HE2 -0.01 -0.06 -0.10 -0.04 6.85 6.64 1efeA17 CYS 59 H -0.08 0.35 -0.54 -0.55 8.50 7.69 1efeA17 CYS 59 HA -0.41 -0.02 0.57 -0.75 4.58 3.97 1efeA17 CYS 59 HB2 -0.19 0.00 0.07 -0.04 2.97 2.81 1efeA17 CYS 59 HB3 -0.14 0.09 0.22 -0.04 2.97 3.10 1efeA17 ASN 60 H -0.07 0.35 -0.42 -0.55 8.53 7.85 1efeA17 ASN 60 HA -0.06 0.12 0.25 -0.75 4.76 4.32 1efeA17 ASN 60 HB2 -0.00 -0.02 0.08 -0.04 2.88 2.90 1efeA17 ASN 60 HB3 -0.01 -0.06 0.06 -0.04 2.79 2.74 1efeA17 ASN 60 HD21 -0.01 -0.09 0.03 -0.04 7.03 6.91 1efeA17 ASN 60 HD22 -0.05 -0.06 0.01 -0.04 7.74 7.60