============================================================================= 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 -15.123 -1.508 -6.782 -99.200 -91.000 HIS 5 0.900 -16.758 11.790 -4.872 -99.200 -91.000 HIS 10 0.900 -22.085 8.486 2.283 -99.200 -91.000 TYR 16 0.840 -16.120 3.788 15.017 -99.200 -91.000 PHE 24 1.000 -8.292 8.207 13.880 -99.200 -91.000 PHE 25 1.000 -3.446 11.394 20.594 -99.200 -91.000 TYR 26 0.840 -6.185 13.074 10.228 -99.200 -91.000 TYR 33 0.840 -9.301 22.667 14.821 -99.200 -91.000 TYR 53 0.840 0.738 3.603 0.042 -99.200 -91.000 TYR 58 0.840 -4.289 11.207 4.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA18 PHE 1 HA 0.00 -0.08 0.22 -0.75 4.62 4.01 1efeA18 PHE 1 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1efeA18 PHE 1 HB3 0.00 -0.02 0.05 -0.04 3.06 3.05 1efeA18 PHE 1 HD2 0.00 -0.03 -0.16 -0.04 7.28 7.06 1efeA18 PHE 1 HE2 -0.00 -0.02 -0.08 -0.04 7.38 7.23 1efeA18 PHE 1 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 1efeA18 VAL 2 H -0.60 0.14 0.13 -0.55 8.24 7.36 1efeA18 VAL 2 HA -0.08 0.21 0.87 -0.75 4.13 4.38 1efeA18 VAL 2 HB -0.09 -0.07 0.03 -0.04 2.12 1.95 1efeA18 VAL 2 HG13 -0.04 0.02 -0.24 -0.04 0.97 0.67 1efeA18 VAL 2 HG23 -0.16 -0.01 -0.03 -0.04 0.95 0.71 1efeA18 ASN 3 H -0.08 0.17 -0.02 -0.55 8.53 8.05 1efeA18 ASN 3 HA -0.14 0.10 0.64 -0.75 4.76 4.61 1efeA18 ASN 3 HB2 -0.02 0.08 -0.29 -0.04 2.88 2.62 1efeA18 ASN 3 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1efeA18 ASN 3 HD21 0.14 -0.00 -0.02 -0.04 7.03 7.11 1efeA18 ASN 3 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.70 1efeA18 GLN 4 H -0.08 0.10 0.02 -0.55 8.47 7.97 1efeA18 GLN 4 HA -0.03 0.11 0.57 -0.75 4.36 4.26 1efeA18 GLN 4 HB2 -0.09 0.01 0.01 -0.04 2.15 2.04 1efeA18 GLN 4 HB3 -0.20 0.00 0.11 -0.04 2.02 1.89 1efeA18 GLN 4 HG2 -0.06 0.04 -0.01 -0.04 2.40 2.33 1efeA18 GLN 4 HG3 -0.06 -0.08 -0.02 -0.04 2.39 2.18 1efeA18 GLN 4 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1efeA18 GLN 4 HE22 0.08 0.01 -0.02 -0.04 7.69 7.72 1efeA18 HIS 5 H 0.15 0.08 0.14 -0.55 8.41 8.23 1efeA18 HIS 5 HA -0.02 0.11 0.45 -0.75 4.63 4.41 1efeA18 HIS 5 HB2 -0.07 -0.10 0.11 -0.04 3.26 3.16 1efeA18 HIS 5 HB3 -0.02 0.13 -0.07 -0.04 3.20 3.19 1efeA18 HIS 5 HD2 -0.05 -0.10 0.08 -0.04 6.97 6.86 1efeA18 HIS 5 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.70 1efeA18 LEU 6 H 0.03 0.23 0.03 -0.55 8.37 8.11 1efeA18 LEU 6 HA 0.06 0.07 0.35 -0.75 4.35 4.07 1efeA18 LEU 6 HB2 0.03 -0.01 0.17 -0.04 1.64 1.79 1efeA18 LEU 6 HB3 0.02 -0.02 0.10 -0.04 1.64 1.70 1efeA18 LEU 6 HG 0.01 0.07 -0.04 -0.04 1.64 1.64 1efeA18 LEU 6 HD13 0.02 0.00 0.00 -0.04 0.93 0.92 1efeA18 LEU 6 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 1efeA18 CYS 7 H 0.09 0.45 0.08 -0.55 8.50 8.58 1efeA18 CYS 7 HA 0.03 0.15 0.64 -0.75 4.58 4.64 1efeA18 CYS 7 HB2 0.05 0.06 -0.52 -0.04 2.97 2.52 1efeA18 CYS 7 HB3 0.03 0.01 -0.16 -0.04 2.97 2.81 1efeA18 GLY 8 H 0.02 0.16 0.11 -0.55 8.43 8.17 1efeA18 GLY 8 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1efeA18 GLY 8 HA3 0.05 0.05 0.44 -0.51 4.01 4.04 1efeA18 SER 9 H 0.05 0.17 0.24 -0.55 8.46 8.38 1efeA18 SER 9 HA -0.03 0.09 0.46 -0.75 4.49 4.26 1efeA18 SER 9 HB2 -0.04 0.03 0.14 -0.04 3.95 4.04 1efeA18 SER 9 HB3 -0.10 0.01 0.15 -0.04 3.93 3.95 1efeA18 HIS 10 H 0.17 0.19 0.01 -0.55 8.41 8.23 1efeA18 HIS 10 HA 0.00 0.04 0.38 -0.75 4.63 4.30 1efeA18 HIS 10 HB2 0.02 0.19 0.23 -0.04 3.26 3.66 1efeA18 HIS 10 HB3 0.01 0.03 0.02 -0.04 3.20 3.22 1efeA18 HIS 10 HD2 -0.00 0.01 0.00 -0.04 6.97 6.94 1efeA18 HIS 10 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 1efeA18 LEU 11 H 0.10 0.34 -0.60 -0.55 8.37 7.66 1efeA18 LEU 11 HA 0.04 0.03 0.21 -0.75 4.35 3.87 1efeA18 LEU 11 HB2 0.03 -0.03 -0.57 -0.04 1.64 1.04 1efeA18 LEU 11 HB3 0.02 0.10 -0.15 -0.04 1.64 1.57 1efeA18 LEU 11 HG -0.01 0.02 -0.33 -0.04 1.64 1.27 1efeA18 LEU 11 HD13 -0.01 0.07 -0.03 -0.04 0.93 0.92 1efeA18 LEU 11 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1efeA18 VAL 12 H 0.01 0.25 -0.28 -0.55 8.24 7.68 1efeA18 VAL 12 HA 0.03 0.05 0.35 -0.75 4.13 3.80 1efeA18 VAL 12 HB -0.02 0.07 0.12 -0.04 2.12 2.25 1efeA18 VAL 12 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1efeA18 VAL 12 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 1efeA18 GLU 13 H -0.01 0.43 -0.17 -0.55 8.60 8.30 1efeA18 GLU 13 HA 0.01 0.02 0.35 -0.75 4.29 3.92 1efeA18 GLU 13 HB2 -0.07 0.04 0.10 -0.04 2.09 2.12 1efeA18 GLU 13 HB3 -0.03 0.02 0.13 -0.04 1.99 2.07 1efeA18 GLU 13 HG2 0.00 0.01 -0.20 -0.04 2.34 2.12 1efeA18 GLU 13 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 1efeA18 ALA 14 H 0.04 0.64 -0.08 -0.55 8.40 8.45 1efeA18 ALA 14 HA 0.03 0.02 0.38 -0.75 4.34 4.02 1efeA18 ALA 14 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 1efeA18 LEU 15 H 0.03 0.50 -0.13 -0.55 8.37 8.23 1efeA18 LEU 15 HA -0.03 -0.00 0.37 -0.75 4.35 3.93 1efeA18 LEU 15 HB2 0.03 0.22 0.19 -0.04 1.64 2.03 1efeA18 LEU 15 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.56 1efeA18 LEU 15 HG -0.06 -0.05 -0.01 -0.04 1.64 1.48 1efeA18 LEU 15 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 1efeA18 LEU 15 HD23 -0.01 0.03 0.00 -0.04 0.89 0.87 1efeA18 TYR 16 H 0.17 0.54 -0.16 -0.55 8.29 8.29 1efeA18 TYR 16 HA 0.07 -0.00 0.30 -0.75 4.56 4.18 1efeA18 TYR 16 HB2 0.03 0.01 0.07 -0.04 3.06 3.13 1efeA18 TYR 16 HB3 0.01 0.08 0.12 -0.04 2.98 3.15 1efeA18 TYR 16 HD2 0.03 0.01 -0.20 -0.04 7.15 6.95 1efeA18 TYR 16 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.70 1efeA18 LEU 17 H 0.17 0.49 -0.17 -0.55 8.37 8.32 1efeA18 LEU 17 HA 0.05 0.00 0.37 -0.75 4.35 4.01 1efeA18 LEU 17 HB2 0.05 0.10 0.18 -0.04 1.64 1.93 1efeA18 LEU 17 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 1efeA18 LEU 17 HG 0.18 0.09 0.12 -0.04 1.64 2.00 1efeA18 LEU 17 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 1efeA18 LEU 17 HD23 0.13 -0.02 -0.00 -0.04 0.89 0.96 1efeA18 VAL 18 H -0.01 0.50 -0.20 -0.55 8.24 7.99 1efeA18 VAL 18 HA -0.03 0.00 0.43 -0.75 4.13 3.77 1efeA18 VAL 18 HB -0.05 0.06 0.19 -0.04 2.12 2.28 1efeA18 VAL 18 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 1efeA18 VAL 18 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 1efeA18 CYS 19 H -0.11 0.66 0.04 -0.55 8.50 8.55 1efeA18 CYS 19 HA -0.12 0.02 0.48 -0.75 4.58 4.21 1efeA18 CYS 19 HB2 -0.13 0.11 0.20 -0.04 2.97 3.10 1efeA18 CYS 19 HB3 -0.10 -0.02 0.14 -0.04 2.97 2.95 1efeA18 GLY 20 H -0.23 0.65 -0.18 -0.55 8.43 8.13 1efeA18 GLY 20 HA2 -0.26 0.02 0.34 -0.51 4.01 3.60 1efeA18 GLY 20 HA3 -0.13 0.08 0.59 -0.51 4.01 4.04 1efeA18 GLU 21 H -0.12 0.22 -0.50 -0.55 8.60 7.65 1efeA18 GLU 21 HA -0.18 0.09 0.51 -0.75 4.29 3.96 1efeA18 GLU 21 HB2 -0.05 0.23 -0.30 -0.04 2.09 1.92 1efeA18 GLU 21 HB3 0.02 -0.01 -0.10 -0.04 1.99 1.85 1efeA18 GLU 21 HG2 0.02 -0.20 0.03 -0.04 2.34 2.15 1efeA18 GLU 21 HG3 0.03 0.04 0.14 -0.04 2.34 2.51 1efeA18 ARG 22 H 0.05 0.18 0.09 -0.55 8.46 8.24 1efeA18 ARG 22 HA -0.14 0.19 0.61 -0.75 4.34 4.25 1efeA18 ARG 22 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.89 1efeA18 ARG 22 HB3 -0.18 0.07 0.15 -0.04 1.80 1.79 1efeA18 ARG 22 HG2 0.10 0.05 -0.05 -0.04 1.67 1.73 1efeA18 ARG 22 HG3 0.24 -0.06 -0.07 -0.04 1.67 1.74 1efeA18 ARG 22 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.21 1efeA18 ARG 22 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.21 1efeA18 GLY 23 H 0.05 0.05 -0.55 -0.55 8.43 7.44 1efeA18 GLY 23 HA2 -0.03 0.06 0.35 -0.51 4.01 3.89 1efeA18 GLY 23 HA3 0.07 0.00 0.22 -0.51 4.01 3.79 1efeA18 PHE 24 H 0.24 0.08 -0.37 -0.55 8.34 7.74 1efeA18 PHE 24 HA 0.18 -0.00 0.49 -0.75 4.62 4.53 1efeA18 PHE 24 HB2 0.14 0.04 0.08 -0.04 3.15 3.37 1efeA18 PHE 24 HB3 0.07 0.04 0.12 -0.04 3.06 3.25 1efeA18 PHE 24 HD2 0.13 0.03 -0.08 -0.04 7.28 7.32 1efeA18 PHE 24 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 1efeA18 PHE 24 HZ -0.06 -0.07 -0.06 -0.04 7.32 7.09 1efeA18 PHE 25 H 0.50 0.10 0.20 -0.55 8.34 8.59 1efeA18 PHE 25 HA -0.07 0.13 0.39 -0.75 4.62 4.32 1efeA18 PHE 25 HB2 0.05 -0.05 0.19 -0.04 3.15 3.31 1efeA18 PHE 25 HB3 0.03 -0.03 -0.05 -0.04 3.06 2.97 1efeA18 PHE 25 HD2 -0.00 0.04 0.06 -0.04 7.28 7.34 1efeA18 PHE 25 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.34 1efeA18 PHE 25 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24 1efeA18 TYR 26 H 0.42 0.06 -0.06 -0.55 8.29 8.15 1efeA18 TYR 26 HA 0.24 0.07 0.27 -0.75 4.56 4.38 1efeA18 TYR 26 HB2 0.59 0.02 -0.28 -0.04 3.06 3.35 1efeA18 TYR 26 HB3 0.16 0.19 0.07 -0.04 2.98 3.35 1efeA18 TYR 26 HD2 0.15 0.11 0.06 -0.04 7.15 7.43 1efeA18 TYR 26 HE2 -0.06 -0.08 -0.01 -0.04 6.85 6.65 1efeA18 THR 27 H 0.14 -0.01 -0.16 -0.55 8.28 7.70 1efeA18 THR 27 HA 0.10 0.15 0.48 -0.75 4.39 4.36 1efeA18 THR 27 HB 0.05 0.07 0.00 -0.04 4.32 4.41 1efeA18 THR 27 HG23 0.22 0.01 -0.08 -0.04 1.22 1.34 1efeA18 PRO 28 HA -0.04 0.16 0.57 -0.51 4.44 4.62 1efeA18 PRO 28 HB2 0.06 -0.21 0.16 -0.04 2.28 2.24 1efeA18 PRO 28 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 1efeA18 PRO 28 HG2 0.13 -0.05 0.06 -0.04 2.03 2.13 1efeA18 PRO 28 HG3 0.20 0.09 0.11 -0.04 2.03 2.38 1efeA18 PRO 28 HD2 0.06 0.06 0.14 -0.04 3.68 3.90 1efeA18 PRO 28 HD3 0.12 0.48 0.45 -0.04 3.65 4.67 1efeA18 LYS 29 H 0.03 0.08 0.15 -0.55 8.42 8.12 1efeA18 LYS 29 HA 0.02 0.13 0.37 -0.75 4.32 4.09 1efeA18 LYS 29 HB2 0.02 0.01 0.15 -0.04 1.87 2.02 1efeA18 LYS 29 HB3 0.04 -0.12 0.10 -0.04 1.79 1.77 1efeA18 LYS 29 HG2 0.03 0.02 -0.09 -0.04 1.46 1.37 1efeA18 LYS 29 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 1efeA18 LYS 29 HD2 0.03 -0.05 0.02 -0.04 1.69 1.64 1efeA18 LYS 29 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 1efeA18 LYS 29 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 1efeA18 LYS 29 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1efeA18 THR 30 H 0.07 -0.05 -0.16 -0.55 8.28 7.59 1efeA18 THR 30 HA 0.13 0.02 0.28 -0.75 4.39 4.06 1efeA18 THR 30 HB 0.02 0.26 -0.06 -0.04 4.32 4.49 1efeA18 THR 30 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.10 1efeA18 ARG 31 H 0.06 -0.02 -0.05 -0.55 8.46 7.90 1efeA18 ARG 31 HA 0.04 0.15 0.42 -0.75 4.34 4.19 1efeA18 ARG 31 HB2 0.04 -0.07 0.10 -0.04 1.90 1.94 1efeA18 ARG 31 HB3 0.03 0.02 0.03 -0.04 1.80 1.85 1efeA18 ARG 31 HG2 0.03 0.09 -0.03 -0.04 1.67 1.71 1efeA18 ARG 31 HG3 0.04 -0.12 -0.07 -0.04 1.67 1.48 1efeA18 ARG 31 HD2 0.02 0.00 0.00 -0.04 3.22 3.21 1efeA18 ARG 31 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 1efeA18 ARG 32 H 0.09 0.04 -0.06 -0.55 8.46 7.98 1efeA18 ARG 32 HA 0.08 0.21 0.72 -0.75 4.34 4.59 1efeA18 ARG 32 HB2 0.04 -0.04 0.00 -0.04 1.90 1.86 1efeA18 ARG 32 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 1efeA18 ARG 32 HG2 0.04 0.18 -0.13 -0.04 1.67 1.71 1efeA18 ARG 32 HG3 0.04 -0.14 -0.52 -0.04 1.67 1.00 1efeA18 ARG 32 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1efeA18 ARG 32 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1efeA18 TYR 33 H 0.12 0.16 -0.02 -0.55 8.29 8.00 1efeA18 TYR 33 HA 0.01 0.08 0.63 -0.75 4.56 4.53 1efeA18 TYR 33 HB2 0.02 0.04 -0.38 -0.04 3.06 2.69 1efeA18 TYR 33 HB3 0.01 0.02 0.15 -0.04 2.98 3.12 1efeA18 TYR 33 HD2 0.02 0.06 0.06 -0.04 7.15 7.25 1efeA18 TYR 33 HE2 0.02 -0.01 0.02 -0.04 6.85 6.83 1efeA18 PRO 34 HA 0.01 0.16 0.50 -0.51 4.44 4.61 1efeA18 PRO 34 HB2 -0.02 0.06 -0.08 -0.04 2.28 2.20 1efeA18 PRO 34 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1efeA18 PRO 34 HG2 -0.05 -0.03 0.01 -0.04 2.03 1.92 1efeA18 PRO 34 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 1efeA18 PRO 34 HD2 -0.10 0.11 0.04 -0.04 3.68 3.69 1efeA18 PRO 34 HD3 0.01 0.03 -0.02 -0.04 3.65 3.62 1efeA18 GLY 35 H -0.20 0.04 -0.14 -0.55 8.43 7.58 1efeA18 GLY 35 HA2 -0.20 0.04 0.17 -0.51 4.01 3.51 1efeA18 GLY 35 HA3 -0.08 0.23 0.74 -0.51 4.01 4.38 1efeA18 ASP 36 H -0.12 0.01 -0.05 -0.55 8.40 7.69 1efeA18 ASP 36 HA -0.04 0.13 0.43 -0.75 4.63 4.39 1efeA18 ASP 36 HB2 -0.03 0.00 0.12 -0.04 2.71 2.75 1efeA18 ASP 36 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.63 1efeA18 VAL 37 H -0.05 0.51 -0.10 -0.55 8.24 8.05 1efeA18 VAL 37 HA -0.03 0.02 0.30 -0.75 4.13 3.66 1efeA18 VAL 37 HB -0.03 0.12 -0.10 -0.04 2.12 2.07 1efeA18 VAL 37 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 1efeA18 VAL 37 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.85 1efeA18 LYS 38 H -0.03 0.20 0.33 -0.55 8.42 8.37 1efeA18 LYS 38 HA -0.03 0.03 0.54 -0.75 4.32 4.11 1efeA18 LYS 38 HB2 -0.02 0.12 0.12 -0.04 1.87 2.05 1efeA18 LYS 38 HB3 -0.01 -0.24 0.03 -0.04 1.79 1.53 1efeA18 LYS 38 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1efeA18 LYS 38 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 1efeA18 LYS 38 HD2 -0.01 0.06 0.02 -0.04 1.69 1.72 1efeA18 LYS 38 HD3 -0.00 -0.09 -0.03 -0.04 1.68 1.52 1efeA18 LYS 38 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1efeA18 LYS 38 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1efeA18 ARG 39 H -0.02 0.09 0.15 -0.55 8.46 8.12 1efeA18 ARG 39 HA -0.10 0.15 0.40 -0.75 4.34 4.04 1efeA18 ARG 39 HB2 0.02 -0.21 0.15 -0.04 1.90 1.82 1efeA18 ARG 39 HB3 0.06 0.08 0.11 -0.04 1.80 2.01 1efeA18 ARG 39 HG2 -0.06 0.08 0.00 -0.04 1.67 1.66 1efeA18 ARG 39 HG3 -0.02 -0.04 0.10 -0.04 1.67 1.68 1efeA18 ARG 39 HD2 0.04 0.06 0.02 -0.04 3.22 3.30 1efeA18 ARG 39 HD3 0.04 -0.04 0.05 -0.04 3.22 3.23 1efeA18 GLY 40 H 0.00 -0.08 -0.22 -0.55 8.43 7.58 1efeA18 GLY 40 HA2 0.01 0.10 0.28 -0.51 4.01 3.89 1efeA18 GLY 40 HA3 0.02 0.27 0.81 -0.51 4.01 4.61 1efeA18 ILE 41 H 0.05 0.24 -0.07 -0.55 8.25 7.92 1efeA18 ILE 41 HA 0.04 0.15 0.48 -0.75 4.18 4.10 1efeA18 ILE 41 HB 0.07 0.05 0.11 -0.04 1.89 2.08 1efeA18 ILE 41 HG12 -0.11 0.00 -0.13 -0.04 1.49 1.22 1efeA18 ILE 41 HG13 0.05 -0.00 0.08 -0.04 1.21 1.30 1efeA18 ILE 41 HG23 0.11 -0.00 0.01 -0.04 0.93 1.01 1efeA18 ILE 41 HD13 -0.05 0.03 -0.00 -0.04 0.88 0.82 1efeA18 VAL 42 H 0.01 0.03 -0.08 -0.55 8.24 7.66 1efeA18 VAL 42 HA -0.03 0.14 0.40 -0.75 4.13 3.90 1efeA18 VAL 42 HB -0.01 0.09 0.07 -0.04 2.12 2.23 1efeA18 VAL 42 HG13 -0.04 0.03 0.07 -0.04 0.97 0.98 1efeA18 VAL 42 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.93 1efeA18 GLU 43 H 0.01 0.09 -0.59 -0.55 8.60 7.57 1efeA18 GLU 43 HA 0.01 0.03 0.37 -0.75 4.29 3.95 1efeA18 GLU 43 HB2 0.01 -0.09 0.08 -0.04 2.09 2.04 1efeA18 GLU 43 HB3 0.02 0.21 0.08 -0.04 1.99 2.26 1efeA18 GLU 43 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1efeA18 GLU 43 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1efeA18 GLN 44 H 0.03 0.34 -0.27 -0.55 8.47 8.02 1efeA18 GLN 44 HA 0.04 0.04 0.39 -0.75 4.36 4.08 1efeA18 GLN 44 HB2 0.05 -0.01 0.16 -0.04 2.15 2.31 1efeA18 GLN 44 HB3 0.06 0.10 0.17 -0.04 2.02 2.31 1efeA18 GLN 44 HG2 0.07 0.03 -0.22 -0.04 2.40 2.24 1efeA18 GLN 44 HG3 0.06 -0.01 0.03 -0.04 2.39 2.43 1efeA18 GLN 44 HE21 0.07 0.01 -0.00 -0.04 6.97 7.00 1efeA18 GLN 44 HE22 0.10 -0.01 -0.00 -0.04 7.69 7.74 1efeA18 CYS 45 H 0.04 0.18 -0.16 -0.55 8.50 8.01 1efeA18 CYS 45 HA 0.06 0.27 0.62 -0.75 4.58 4.77 1efeA18 CYS 45 HB2 0.03 0.10 0.17 -0.04 2.97 3.23 1efeA18 CYS 45 HB3 0.04 -0.11 0.15 -0.04 2.97 3.01 1efeA18 CYS 46 H 0.04 0.35 -0.17 -0.55 8.50 8.18 1efeA18 CYS 46 HA 0.08 -0.05 0.24 -0.75 4.58 4.09 1efeA18 CYS 46 HB2 0.02 0.01 0.17 -0.04 2.97 3.13 1efeA18 CYS 46 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.85 1efeA18 THR 47 H 0.05 0.56 -0.14 -0.55 8.28 8.19 1efeA18 THR 47 HA 0.02 -0.01 0.45 -0.75 4.39 4.10 1efeA18 THR 47 HB 0.04 0.07 0.14 -0.04 4.32 4.53 1efeA18 THR 47 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.12 1efeA18 SER 48 H 0.08 0.40 -0.15 -0.55 8.46 8.24 1efeA18 SER 48 HA 0.12 0.11 0.79 -0.75 4.49 4.75 1efeA18 SER 48 HB2 0.05 0.07 0.02 -0.04 3.95 4.05 1efeA18 SER 48 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 1efeA18 ILE 49 H -0.01 0.08 0.09 -0.55 8.25 7.86 1efeA18 ILE 49 HA -0.07 0.03 0.52 -0.75 4.18 3.90 1efeA18 ILE 49 HB -0.07 -0.05 0.12 -0.04 1.89 1.85 1efeA18 ILE 49 HG12 -0.65 0.01 -0.10 -0.04 1.49 0.71 1efeA18 ILE 49 HG13 -0.38 -0.04 0.05 -0.04 1.21 0.79 1efeA18 ILE 49 HG23 -0.08 0.05 -0.09 -0.04 0.93 0.77 1efeA18 ILE 49 HD13 -0.20 0.01 -0.01 -0.04 0.88 0.64 1efeA18 CYS 50 H 0.02 0.07 0.25 -0.55 8.50 8.29 1efeA18 CYS 50 HA 0.06 0.08 0.48 -0.75 4.58 4.44 1efeA18 CYS 50 HB2 0.07 -0.02 0.15 -0.04 2.97 3.12 1efeA18 CYS 50 HB3 0.12 0.00 0.01 -0.04 2.97 3.05 1efeA18 SER 51 H 0.07 0.09 0.15 -0.55 8.46 8.23 1efeA18 SER 51 HA 0.05 0.17 0.53 -0.75 4.49 4.48 1efeA18 SER 51 HB2 0.07 -0.01 0.11 -0.04 3.95 4.08 1efeA18 SER 51 HB3 0.05 0.13 0.13 -0.04 3.93 4.20 1efeA18 LEU 52 H 0.06 0.22 0.18 -0.55 8.37 8.29 1efeA18 LEU 52 HA 0.05 0.12 0.37 -0.75 4.35 4.13 1efeA18 LEU 52 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 1efeA18 LEU 52 HB3 0.07 -0.04 0.13 -0.04 1.64 1.76 1efeA18 LEU 52 HG 0.03 -0.02 -0.20 -0.04 1.64 1.41 1efeA18 LEU 52 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1efeA18 LEU 52 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 1efeA18 TYR 53 H 0.17 0.08 -0.16 -0.55 8.29 7.83 1efeA18 TYR 53 HA -0.02 0.12 0.36 -0.75 4.56 4.27 1efeA18 TYR 53 HB2 -0.01 0.03 0.09 -0.04 3.06 3.14 1efeA18 TYR 53 HB3 -0.02 -0.06 0.06 -0.04 2.98 2.92 1efeA18 TYR 53 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.93 1efeA18 TYR 53 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1efeA18 GLN 54 H 0.14 0.08 -0.31 -0.55 8.47 7.84 1efeA18 GLN 54 HA -0.15 0.09 0.41 -0.75 4.36 3.96 1efeA18 GLN 54 HB2 0.08 0.09 0.12 -0.04 2.15 2.40 1efeA18 GLN 54 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 1efeA18 GLN 54 HG2 0.05 0.06 0.01 -0.04 2.40 2.48 1efeA18 GLN 54 HG3 0.15 -0.09 0.02 -0.04 2.39 2.43 1efeA18 GLN 54 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 1efeA18 GLN 54 HE22 0.05 0.05 0.03 -0.04 7.69 7.78 1efeA18 LEU 55 H 0.05 0.40 -0.22 -0.55 8.37 8.05 1efeA18 LEU 55 HA 0.31 -0.00 0.35 -0.75 4.35 4.26 1efeA18 LEU 55 HB2 0.04 0.13 0.18 -0.04 1.64 1.94 1efeA18 LEU 55 HB3 0.05 0.00 -0.01 -0.04 1.64 1.64 1efeA18 LEU 55 HG 0.11 0.11 -0.08 -0.04 1.64 1.74 1efeA18 LEU 55 HD13 0.04 0.01 -0.16 -0.04 0.93 0.78 1efeA18 LEU 55 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 1efeA18 GLU 56 H -0.06 0.55 -0.19 -0.55 8.60 8.35 1efeA18 GLU 56 HA -0.07 0.04 0.35 -0.75 4.29 3.85 1efeA18 GLU 56 HB2 -0.23 0.13 0.16 -0.04 2.09 2.11 1efeA18 GLU 56 HB3 -0.14 -0.02 0.00 -0.04 1.99 1.79 1efeA18 GLU 56 HG2 -0.05 0.00 0.00 -0.04 2.34 2.26 1efeA18 GLU 56 HG3 -0.04 0.15 0.06 -0.04 2.34 2.48 1efeA18 ASN 57 H -0.26 0.35 -0.29 -0.55 8.53 7.79 1efeA18 ASN 57 HA -0.18 0.02 0.39 -0.75 4.76 4.23 1efeA18 ASN 57 HB2 -0.37 -0.00 0.13 -0.04 2.88 2.60 1efeA18 ASN 57 HB3 -0.41 0.12 0.17 -0.04 2.79 2.63 1efeA18 ASN 57 HD21 -0.26 -0.05 -0.02 -0.04 7.03 6.66 1efeA18 ASN 57 HD22 -0.13 -0.02 -0.04 -0.04 7.74 7.51 1efeA18 TYR 58 H -0.16 0.44 -0.21 -0.55 8.29 7.81 1efeA18 TYR 58 HA 0.03 -0.01 0.36 -0.75 4.56 4.18 1efeA18 TYR 58 HB2 0.04 0.21 0.18 -0.04 3.06 3.45 1efeA18 TYR 58 HB3 0.27 -0.05 -0.02 -0.04 2.98 3.14 1efeA18 TYR 58 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.09 1efeA18 TYR 58 HE2 0.03 -0.06 -0.07 -0.04 6.85 6.71 1efeA18 CYS 59 H 0.03 0.35 -0.27 -0.55 8.50 8.06 1efeA18 CYS 59 HA -0.21 0.03 0.57 -0.75 4.58 4.21 1efeA18 CYS 59 HB2 -0.18 -0.05 0.06 -0.04 2.97 2.75 1efeA18 CYS 59 HB3 -0.10 0.08 0.03 -0.04 2.97 2.94 1efeA18 ASN 60 H -0.03 0.29 -0.39 -0.55 8.53 7.85 1efeA18 ASN 60 HA -0.02 0.05 0.29 -0.75 4.76 4.32 1efeA18 ASN 60 HB2 -0.07 0.09 0.20 -0.04 2.88 3.06 1efeA18 ASN 60 HB3 -0.05 -0.09 0.07 -0.04 2.79 2.68 1efeA18 ASN 60 HD21 -0.16 -0.09 -0.22 -0.04 7.03 6.53 1efeA18 ASN 60 HD22 -0.13 -0.09 -0.16 -0.04 7.74 7.31