============================================================================= 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 -16.637 -2.482 -6.438 -99.200 -91.000 HIS 5 0.900 -15.284 11.756 -5.762 -99.200 -91.000 HIS 10 0.900 -19.336 6.525 2.433 -99.200 -91.000 TYR 16 0.840 -15.028 7.303 14.317 -99.200 -91.000 PHE 24 1.000 -8.847 6.481 14.933 -99.200 -91.000 PHE 25 1.000 -3.133 9.291 20.582 -99.200 -91.000 TYR 26 0.840 -8.693 12.474 11.774 -99.200 -91.000 TYR 33 0.840 -8.403 30.519 16.043 -99.200 -91.000 TYR 53 0.840 0.690 4.021 1.058 -99.200 -91.000 TYR 58 0.840 -4.188 12.078 5.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA1 PHE 1 HA 0.00 -0.08 0.22 -0.75 4.62 4.02 1efeA1 PHE 1 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1efeA1 PHE 1 HB3 -0.00 -0.02 0.09 -0.04 3.06 3.09 1efeA1 PHE 1 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 1efeA1 PHE 1 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 1efeA1 PHE 1 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1efeA1 VAL 2 H -0.38 0.14 0.13 -0.55 8.24 7.58 1efeA1 VAL 2 HA -0.12 0.20 0.85 -0.75 4.13 4.31 1efeA1 VAL 2 HB -0.12 -0.07 0.03 -0.04 2.12 1.92 1efeA1 VAL 2 HG13 -0.05 0.02 -0.24 -0.04 0.97 0.66 1efeA1 VAL 2 HG23 -0.14 0.00 -0.02 -0.04 0.95 0.75 1efeA1 ASN 3 H -0.13 0.17 -0.01 -0.55 8.53 8.01 1efeA1 ASN 3 HA -0.13 0.13 0.68 -0.75 4.76 4.68 1efeA1 ASN 3 HB2 -0.19 0.07 -0.27 -0.04 2.88 2.45 1efeA1 ASN 3 HB3 -0.04 -0.02 0.09 -0.04 2.79 2.78 1efeA1 ASN 3 HD21 -0.06 0.04 0.04 -0.04 7.03 7.00 1efeA1 ASN 3 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 1efeA1 GLN 4 H -0.12 0.10 -0.00 -0.55 8.47 7.90 1efeA1 GLN 4 HA -0.16 0.11 0.54 -0.75 4.36 4.10 1efeA1 GLN 4 HB2 -0.24 0.00 -0.02 -0.04 2.15 1.85 1efeA1 GLN 4 HB3 -0.13 0.01 0.09 -0.04 2.02 1.94 1efeA1 GLN 4 HG2 -0.14 0.04 -0.02 -0.04 2.40 2.25 1efeA1 GLN 4 HG3 -0.17 -0.08 -0.03 -0.04 2.39 2.07 1efeA1 GLN 4 HE21 -0.13 0.00 -0.03 -0.04 6.97 6.77 1efeA1 GLN 4 HE22 -0.14 0.00 -0.02 -0.04 7.69 7.50 1efeA1 HIS 5 H -0.07 0.09 0.11 -0.55 8.41 7.98 1efeA1 HIS 5 HA 0.03 0.07 0.41 -0.75 4.63 4.38 1efeA1 HIS 5 HB2 0.01 -0.13 0.10 -0.04 3.26 3.21 1efeA1 HIS 5 HB3 0.02 0.06 -0.20 -0.04 3.20 3.04 1efeA1 HIS 5 HD2 0.02 -0.10 -0.25 -0.04 6.97 6.59 1efeA1 HIS 5 HE1 0.01 0.03 -0.09 -0.04 7.75 7.66 1efeA1 LEU 6 H 0.14 0.16 0.09 -0.55 8.37 8.21 1efeA1 LEU 6 HA 0.20 0.05 0.33 -0.75 4.35 4.17 1efeA1 LEU 6 HB2 0.05 -0.03 0.22 -0.04 1.64 1.84 1efeA1 LEU 6 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1efeA1 LEU 6 HG 0.11 0.08 0.01 -0.04 1.64 1.80 1efeA1 LEU 6 HD13 0.04 -0.00 0.00 -0.04 0.93 0.92 1efeA1 LEU 6 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 1efeA1 CYS 7 H 0.14 0.39 0.22 -0.55 8.50 8.71 1efeA1 CYS 7 HA 0.04 0.13 0.64 -0.75 4.58 4.63 1efeA1 CYS 7 HB2 0.08 0.10 -0.29 -0.04 2.97 2.83 1efeA1 CYS 7 HB3 0.05 -0.08 -0.02 -0.04 2.97 2.88 1efeA1 GLY 8 H 0.03 0.14 0.11 -0.55 8.43 8.17 1efeA1 GLY 8 HA2 0.03 0.09 0.33 -0.51 4.01 3.96 1efeA1 GLY 8 HA3 0.04 0.05 0.43 -0.51 4.01 4.02 1efeA1 SER 9 H 0.04 0.17 0.22 -0.55 8.46 8.35 1efeA1 SER 9 HA 0.02 0.10 0.47 -0.75 4.49 4.33 1efeA1 SER 9 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 1efeA1 SER 9 HB3 0.02 0.05 0.06 -0.04 3.93 4.03 1efeA1 HIS 10 H 0.13 0.16 -0.01 -0.55 8.41 8.15 1efeA1 HIS 10 HA -0.00 0.07 0.38 -0.75 4.63 4.32 1efeA1 HIS 10 HB2 -0.00 -0.02 0.12 -0.04 3.26 3.32 1efeA1 HIS 10 HB3 0.01 0.11 0.12 -0.04 3.20 3.39 1efeA1 HIS 10 HD2 0.01 0.04 -0.24 -0.04 6.97 6.74 1efeA1 HIS 10 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 1efeA1 LEU 11 H 0.07 0.40 -0.54 -0.55 8.37 7.75 1efeA1 LEU 11 HA -0.05 0.04 0.22 -0.75 4.35 3.80 1efeA1 LEU 11 HB2 0.03 -0.03 -0.59 -0.04 1.64 1.00 1efeA1 LEU 11 HB3 0.02 0.12 -0.18 -0.04 1.64 1.56 1efeA1 LEU 11 HG -0.02 0.02 -0.37 -0.04 1.64 1.23 1efeA1 LEU 11 HD13 -0.02 0.07 -0.08 -0.04 0.93 0.87 1efeA1 LEU 11 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1efeA1 VAL 12 H 0.00 0.26 -0.27 -0.55 8.24 7.68 1efeA1 VAL 12 HA 0.03 0.05 0.35 -0.75 4.13 3.81 1efeA1 VAL 12 HB 0.01 0.09 0.13 -0.04 2.12 2.32 1efeA1 VAL 12 HG13 0.08 0.01 -0.07 -0.04 0.97 0.94 1efeA1 VAL 12 HG23 0.03 0.03 0.02 -0.04 0.95 0.98 1efeA1 GLU 13 H -0.03 0.38 -0.24 -0.55 8.60 8.17 1efeA1 GLU 13 HA -0.01 0.02 0.35 -0.75 4.29 3.89 1efeA1 GLU 13 HB2 -0.13 0.10 0.16 -0.04 2.09 2.17 1efeA1 GLU 13 HB3 -0.06 -0.02 0.02 -0.04 1.99 1.89 1efeA1 GLU 13 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 1efeA1 GLU 13 HG3 -0.02 0.16 0.10 -0.04 2.34 2.55 1efeA1 ALA 14 H -0.19 0.55 -0.30 -0.55 8.40 7.91 1efeA1 ALA 14 HA -0.14 -0.00 0.39 -0.75 4.34 3.84 1efeA1 ALA 14 HB3 -0.22 0.04 0.08 -0.04 1.41 1.28 1efeA1 LEU 15 H -0.06 0.58 -0.14 -0.55 8.37 8.20 1efeA1 LEU 15 HA -0.17 -0.01 0.36 -0.75 4.35 3.78 1efeA1 LEU 15 HB2 -0.09 0.14 0.20 -0.04 1.64 1.85 1efeA1 LEU 15 HB3 -0.38 0.00 -0.01 -0.04 1.64 1.20 1efeA1 LEU 15 HG -0.10 0.16 0.03 -0.04 1.64 1.69 1efeA1 LEU 15 HD13 -0.20 -0.04 -0.09 -0.04 0.93 0.56 1efeA1 LEU 15 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.65 1efeA1 TYR 16 H 0.20 0.45 -0.10 -0.55 8.29 8.29 1efeA1 TYR 16 HA 0.04 0.06 0.37 -0.75 4.56 4.27 1efeA1 TYR 16 HB2 -0.03 0.08 0.14 -0.04 3.06 3.21 1efeA1 TYR 16 HB3 0.01 -0.00 -0.01 -0.04 2.98 2.93 1efeA1 TYR 16 HD2 0.01 0.18 0.04 -0.04 7.15 7.34 1efeA1 TYR 16 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 1efeA1 LEU 17 H 0.05 0.39 -0.25 -0.55 8.37 8.01 1efeA1 LEU 17 HA 0.02 0.02 0.43 -0.75 4.35 4.07 1efeA1 LEU 17 HB2 -0.03 0.08 0.19 -0.04 1.64 1.84 1efeA1 LEU 17 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1efeA1 LEU 17 HG 0.03 0.04 0.08 -0.04 1.64 1.75 1efeA1 LEU 17 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.73 1efeA1 LEU 17 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1efeA1 VAL 18 H -0.07 0.66 -0.08 -0.55 8.24 8.21 1efeA1 VAL 18 HA -0.05 -0.01 0.46 -0.75 4.13 3.78 1efeA1 VAL 18 HB -0.12 0.06 0.13 -0.04 2.12 2.16 1efeA1 VAL 18 HG13 -0.07 -0.03 -0.09 -0.04 0.97 0.74 1efeA1 VAL 18 HG23 -0.05 -0.08 -0.01 -0.04 0.95 0.77 1efeA1 CYS 19 H -0.21 0.60 -0.08 -0.55 8.50 8.27 1efeA1 CYS 19 HA -0.26 0.00 0.46 -0.75 4.58 4.02 1efeA1 CYS 19 HB2 -0.54 0.16 0.13 -0.04 2.97 2.68 1efeA1 CYS 19 HB3 -0.86 -0.02 -0.02 -0.04 2.97 2.04 1efeA1 GLY 20 H -0.05 0.35 -0.35 -0.55 8.43 7.83 1efeA1 GLY 20 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 1efeA1 GLY 20 HA3 -0.01 -0.00 0.41 -0.51 4.01 3.90 1efeA1 GLU 21 H 0.02 0.44 0.31 -0.55 8.60 8.82 1efeA1 GLU 21 HA 0.04 -0.02 0.40 -0.75 4.29 3.96 1efeA1 GLU 21 HB2 0.07 0.12 0.13 -0.04 2.09 2.37 1efeA1 GLU 21 HB3 0.04 -0.16 0.07 -0.04 1.99 1.90 1efeA1 GLU 21 HG2 0.01 -0.03 0.08 -0.04 2.34 2.37 1efeA1 GLU 21 HG3 0.01 0.07 0.15 -0.04 2.34 2.54 1efeA1 ARG 22 H 0.02 0.11 0.14 -0.55 8.46 8.17 1efeA1 ARG 22 HA -0.04 0.25 0.74 -0.75 4.34 4.53 1efeA1 ARG 22 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 1efeA1 ARG 22 HB3 -0.05 0.00 0.18 -0.04 1.80 1.89 1efeA1 ARG 22 HG2 0.10 0.04 -0.03 -0.04 1.67 1.75 1efeA1 ARG 22 HG3 0.07 0.11 -0.11 -0.04 1.67 1.70 1efeA1 ARG 22 HD2 0.05 0.02 -0.00 -0.04 3.22 3.25 1efeA1 ARG 22 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 1efeA1 GLY 23 H -0.04 0.06 -0.30 -0.55 8.43 7.61 1efeA1 GLY 23 HA2 -0.27 0.23 0.76 -0.51 4.01 4.22 1efeA1 GLY 23 HA3 -0.18 -0.03 0.26 -0.51 4.01 3.55 1efeA1 PHE 24 H -0.22 0.09 -0.28 -0.55 8.34 7.38 1efeA1 PHE 24 HA -0.35 0.09 0.50 -0.75 4.62 4.11 1efeA1 PHE 24 HB2 -0.06 -0.01 -0.06 -0.04 3.15 2.98 1efeA1 PHE 24 HB3 -0.12 0.02 -0.01 -0.04 3.06 2.90 1efeA1 PHE 24 HD2 -0.06 -0.02 -0.24 -0.04 7.28 6.91 1efeA1 PHE 24 HE2 -0.29 0.09 -0.07 -0.04 7.38 7.06 1efeA1 PHE 24 HZ -0.77 -0.06 -0.10 -0.04 7.32 6.36 1efeA1 PHE 25 H -0.18 0.19 0.17 -0.55 8.34 7.97 1efeA1 PHE 25 HA -0.02 0.12 0.41 -0.75 4.62 4.37 1efeA1 PHE 25 HB2 0.06 -0.04 0.14 -0.04 3.15 3.27 1efeA1 PHE 25 HB3 0.03 -0.00 0.04 -0.04 3.06 3.09 1efeA1 PHE 25 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 1efeA1 PHE 25 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.31 1efeA1 PHE 25 HZ -0.00 -0.04 0.02 -0.04 7.32 7.25 1efeA1 TYR 26 H 0.38 0.08 -0.11 -0.55 8.29 8.09 1efeA1 TYR 26 HA 0.17 0.11 0.27 -0.75 4.56 4.34 1efeA1 TYR 26 HB2 0.46 -0.01 -0.25 -0.04 3.06 3.21 1efeA1 TYR 26 HB3 0.16 0.25 -0.10 -0.04 2.98 3.25 1efeA1 TYR 26 HD2 0.06 0.07 0.00 -0.04 7.15 7.24 1efeA1 TYR 26 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 1efeA1 THR 27 H 0.14 -0.01 -0.21 -0.55 8.28 7.65 1efeA1 THR 27 HA -0.04 0.14 0.58 -0.75 4.39 4.32 1efeA1 THR 27 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1efeA1 THR 27 HG23 0.05 0.01 -0.10 -0.04 1.22 1.14 1efeA1 PRO 28 HA -0.08 0.16 0.52 -0.51 4.44 4.53 1efeA1 PRO 28 HB2 -0.09 -0.21 0.20 -0.04 2.28 2.14 1efeA1 PRO 28 HB3 -0.23 0.07 0.10 -0.04 2.02 1.91 1efeA1 PRO 28 HG2 -0.09 -0.05 0.06 -0.04 2.03 1.91 1efeA1 PRO 28 HG3 -0.24 0.09 0.11 -0.04 2.03 1.95 1efeA1 PRO 28 HD2 -0.08 0.05 0.16 -0.04 3.68 3.77 1efeA1 PRO 28 HD3 -0.22 0.50 0.42 -0.04 3.65 4.30 1efeA1 LYS 29 H -0.03 0.12 0.13 -0.55 8.42 8.09 1efeA1 LYS 29 HA -0.01 0.13 0.43 -0.75 4.32 4.11 1efeA1 LYS 29 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 1efeA1 LYS 29 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1efeA1 LYS 29 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 1efeA1 LYS 29 HG3 0.01 -0.03 0.07 -0.04 1.46 1.48 1efeA1 LYS 29 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1efeA1 LYS 29 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1efeA1 LYS 29 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1efeA1 LYS 29 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1efeA1 THR 30 H -0.03 0.02 -0.30 -0.55 8.28 7.42 1efeA1 THR 30 HA -0.01 0.03 0.23 -0.75 4.39 3.88 1efeA1 THR 30 HB -0.03 0.11 0.21 -0.04 4.32 4.57 1efeA1 THR 30 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.05 1efeA1 ARG 31 H -0.02 0.71 -0.19 -0.55 8.46 8.40 1efeA1 ARG 31 HA -0.02 -0.02 0.25 -0.75 4.34 3.80 1efeA1 ARG 31 HB2 0.01 0.26 -0.23 -0.04 1.90 1.90 1efeA1 ARG 31 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 1efeA1 ARG 31 HG2 -0.00 0.02 -0.09 -0.04 1.67 1.56 1efeA1 ARG 31 HG3 -0.01 -0.15 -0.48 -0.04 1.67 0.99 1efeA1 ARG 31 HD2 0.00 -0.04 -0.10 -0.04 3.22 3.04 1efeA1 ARG 31 HD3 0.01 0.05 -0.15 -0.04 3.22 3.09 1efeA1 ARG 32 H -0.05 0.08 -0.08 -0.55 8.46 7.85 1efeA1 ARG 32 HA -0.16 -0.01 0.30 -0.75 4.34 3.72 1efeA1 ARG 32 HB2 -0.09 -0.05 -0.12 -0.04 1.90 1.61 1efeA1 ARG 32 HB3 -0.05 0.20 -0.00 -0.04 1.80 1.90 1efeA1 ARG 32 HG2 -0.54 0.02 0.02 -0.04 1.67 1.13 1efeA1 ARG 32 HG3 -0.30 -0.01 0.01 -0.04 1.67 1.33 1efeA1 ARG 32 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1efeA1 ARG 32 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 1efeA1 TYR 33 H 0.01 0.13 0.27 -0.55 8.29 8.16 1efeA1 TYR 33 HA -0.00 0.12 0.64 -0.75 4.56 4.57 1efeA1 TYR 33 HB2 -0.00 0.02 0.22 -0.04 3.06 3.26 1efeA1 TYR 33 HB3 0.00 -0.12 0.04 -0.04 2.98 2.86 1efeA1 TYR 33 HD2 0.00 0.04 0.03 -0.04 7.15 7.17 1efeA1 TYR 33 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 1efeA1 PRO 34 HA 0.05 0.24 0.51 -0.51 4.44 4.73 1efeA1 PRO 34 HB2 0.04 -0.04 0.27 -0.04 2.28 2.51 1efeA1 PRO 34 HB3 0.02 0.00 0.12 -0.04 2.02 2.13 1efeA1 PRO 34 HG2 0.06 -0.03 0.08 -0.04 2.03 2.10 1efeA1 PRO 34 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 1efeA1 PRO 34 HD2 0.17 -0.02 0.11 -0.04 3.68 3.89 1efeA1 PRO 34 HD3 0.07 0.45 0.28 -0.04 3.65 4.41 1efeA1 GLY 35 H 0.08 0.41 -0.61 -0.55 8.43 7.76 1efeA1 GLY 35 HA2 0.03 0.17 0.72 -0.51 4.01 4.42 1efeA1 GLY 35 HA3 0.02 -0.09 0.31 -0.51 4.01 3.75 1efeA1 ASP 36 H -0.02 0.13 0.11 -0.55 8.40 8.07 1efeA1 ASP 36 HA -0.02 0.01 0.32 -0.75 4.63 4.19 1efeA1 ASP 36 HB2 0.02 -0.04 -0.13 -0.04 2.71 2.52 1efeA1 ASP 36 HB3 0.02 0.19 0.01 -0.04 2.70 2.88 1efeA1 VAL 37 H -0.00 -0.01 -0.26 -0.55 8.24 7.42 1efeA1 VAL 37 HA 0.01 -0.03 0.25 -0.75 4.13 3.60 1efeA1 VAL 37 HB -0.00 0.15 -0.14 -0.04 2.12 2.09 1efeA1 VAL 37 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 1efeA1 VAL 37 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.86 1efeA1 LYS 38 H 0.01 0.29 -0.16 -0.55 8.42 8.01 1efeA1 LYS 38 HA 0.01 -0.03 0.55 -0.75 4.32 4.10 1efeA1 LYS 38 HB2 0.01 -0.16 0.03 -0.04 1.87 1.71 1efeA1 LYS 38 HB3 0.01 0.21 -0.17 -0.04 1.79 1.79 1efeA1 LYS 38 HG2 0.01 0.19 -0.20 -0.04 1.46 1.43 1efeA1 LYS 38 HG3 0.02 -0.02 -0.18 -0.04 1.46 1.23 1efeA1 LYS 38 HD2 0.02 0.02 -0.07 -0.04 1.69 1.63 1efeA1 LYS 38 HD3 0.01 -0.10 -0.09 -0.04 1.68 1.46 1efeA1 LYS 38 HE2 0.01 0.28 0.00 -0.04 2.99 3.24 1efeA1 LYS 38 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.90 1efeA1 ARG 39 H 0.00 -0.00 0.13 -0.55 8.46 8.04 1efeA1 ARG 39 HA 0.00 0.30 0.73 -0.75 4.34 4.62 1efeA1 ARG 39 HB2 -0.00 -0.14 0.03 -0.04 1.90 1.75 1efeA1 ARG 39 HB3 -0.01 -0.11 0.03 -0.04 1.80 1.67 1efeA1 ARG 39 HG2 0.01 0.11 -0.63 -0.04 1.67 1.12 1efeA1 ARG 39 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.52 1efeA1 ARG 39 HD2 0.02 -0.08 0.06 -0.04 3.22 3.19 1efeA1 ARG 39 HD3 0.01 0.13 0.22 -0.04 3.22 3.55 1efeA1 GLY 40 H -0.01 0.05 0.14 -0.55 8.43 8.07 1efeA1 GLY 40 HA2 -0.01 0.06 0.41 -0.51 4.01 3.97 1efeA1 GLY 40 HA3 -0.01 0.30 0.71 -0.51 4.01 4.50 1efeA1 ILE 41 H -0.05 0.41 -0.51 -0.55 8.25 7.55 1efeA1 ILE 41 HA -0.11 0.12 0.39 -0.75 4.18 3.83 1efeA1 ILE 41 HB -0.09 -0.07 0.06 -0.04 1.89 1.75 1efeA1 ILE 41 HG12 -0.32 0.04 0.03 -0.04 1.49 1.19 1efeA1 ILE 41 HG13 -0.11 0.04 0.07 -0.04 1.21 1.17 1efeA1 ILE 41 HG23 -0.34 0.02 -0.07 -0.04 0.93 0.50 1efeA1 ILE 41 HD13 -0.19 0.03 0.03 -0.04 0.88 0.70 1efeA1 VAL 42 H -0.03 0.05 -0.18 -0.55 8.24 7.53 1efeA1 VAL 42 HA -0.02 0.20 0.41 -0.75 4.13 3.96 1efeA1 VAL 42 HB -0.01 -0.12 0.06 -0.04 2.12 2.01 1efeA1 VAL 42 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 1efeA1 VAL 42 HG23 0.00 0.04 0.01 -0.04 0.95 0.96 1efeA1 GLU 43 H -0.02 -0.06 -0.33 -0.55 8.60 7.64 1efeA1 GLU 43 HA -0.02 0.05 0.37 -0.75 4.29 3.93 1efeA1 GLU 43 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 1efeA1 GLU 43 HB3 -0.01 0.08 0.02 -0.04 1.99 2.03 1efeA1 GLU 43 HG2 -0.01 -0.19 0.07 -0.04 2.34 2.17 1efeA1 GLU 43 HG3 -0.00 0.04 0.08 -0.04 2.34 2.42 1efeA1 GLN 44 H -0.02 0.42 -0.28 -0.55 8.47 8.04 1efeA1 GLN 44 HA -0.02 0.02 0.38 -0.75 4.36 3.98 1efeA1 GLN 44 HB2 0.00 0.01 0.13 -0.04 2.15 2.26 1efeA1 GLN 44 HB3 -0.01 0.17 0.18 -0.04 2.02 2.32 1efeA1 GLN 44 HG2 0.02 0.02 -0.21 -0.04 2.40 2.19 1efeA1 GLN 44 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1efeA1 GLN 44 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.96 1efeA1 GLN 44 HE22 0.15 -0.01 -0.02 -0.04 7.69 7.77 1efeA1 CYS 45 H -0.04 0.30 -0.17 -0.55 8.50 8.05 1efeA1 CYS 45 HA -0.08 0.28 0.66 -0.75 4.58 4.69 1efeA1 CYS 45 HB2 -0.02 0.16 0.16 -0.04 2.97 3.24 1efeA1 CYS 45 HB3 0.01 -0.22 0.15 -0.04 2.97 2.87 1efeA1 CYS 46 H -0.07 0.52 -0.10 -0.55 8.50 8.30 1efeA1 CYS 46 HA -0.05 -0.07 0.25 -0.75 4.58 3.96 1efeA1 CYS 46 HB2 -0.04 0.05 0.21 -0.04 2.97 3.15 1efeA1 CYS 46 HB3 -0.02 -0.01 -0.07 -0.04 2.97 2.83 1efeA1 THR 47 H -0.13 0.47 -0.19 -0.55 8.28 7.89 1efeA1 THR 47 HA -0.06 0.01 0.47 -0.75 4.39 4.06 1efeA1 THR 47 HB -0.04 -0.05 -0.00 -0.04 4.32 4.19 1efeA1 THR 47 HG23 -0.02 -0.05 0.01 -0.04 1.22 1.12 1efeA1 SER 48 H -0.24 0.30 -0.21 -0.55 8.46 7.76 1efeA1 SER 48 HA -0.04 0.12 0.79 -0.75 4.49 4.60 1efeA1 SER 48 HB2 -0.04 0.08 -0.01 -0.04 3.95 3.93 1efeA1 SER 48 HB3 0.01 -0.03 0.03 -0.04 3.93 3.89 1efeA1 ILE 49 H 0.15 0.09 0.10 -0.55 8.25 8.04 1efeA1 ILE 49 HA 0.20 0.02 0.52 -0.75 4.18 4.16 1efeA1 ILE 49 HB 0.11 -0.05 0.14 -0.04 1.89 2.04 1efeA1 ILE 49 HG12 0.23 0.07 -0.10 -0.04 1.49 1.65 1efeA1 ILE 49 HG13 0.39 -0.05 0.03 -0.04 1.21 1.54 1efeA1 ILE 49 HG23 0.10 0.04 -0.10 -0.04 0.93 0.93 1efeA1 ILE 49 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 1efeA1 CYS 50 H 0.06 0.07 0.25 -0.55 8.50 8.33 1efeA1 CYS 50 HA 0.05 0.06 0.50 -0.75 4.58 4.44 1efeA1 CYS 50 HB2 0.05 -0.04 0.16 -0.04 2.97 3.11 1efeA1 CYS 50 HB3 0.08 0.01 -0.00 -0.04 2.97 3.01 1efeA1 SER 51 H 0.08 0.09 0.16 -0.55 8.46 8.24 1efeA1 SER 51 HA 0.07 0.18 0.55 -0.75 4.49 4.53 1efeA1 SER 51 HB2 0.08 -0.03 0.12 -0.04 3.95 4.08 1efeA1 SER 51 HB3 0.06 0.14 0.12 -0.04 3.93 4.21 1efeA1 LEU 52 H 0.07 0.21 0.17 -0.55 8.37 8.28 1efeA1 LEU 52 HA 0.04 0.12 0.37 -0.75 4.35 4.14 1efeA1 LEU 52 HB2 0.05 0.07 0.14 -0.04 1.64 1.86 1efeA1 LEU 52 HB3 0.07 -0.05 0.12 -0.04 1.64 1.74 1efeA1 LEU 52 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 1efeA1 LEU 52 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 1efeA1 LEU 52 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1efeA1 TYR 53 H 0.17 0.06 -0.17 -0.55 8.29 7.80 1efeA1 TYR 53 HA -0.01 0.12 0.35 -0.75 4.56 4.27 1efeA1 TYR 53 HB2 -0.00 0.03 0.08 -0.04 3.06 3.13 1efeA1 TYR 53 HB3 -0.00 -0.06 0.04 -0.04 2.98 2.91 1efeA1 TYR 53 HD2 -0.02 -0.01 -0.16 -0.04 7.15 6.92 1efeA1 TYR 53 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 1efeA1 GLN 54 H 0.17 0.10 -0.32 -0.55 8.47 7.86 1efeA1 GLN 54 HA -0.05 0.07 0.40 -0.75 4.36 4.03 1efeA1 GLN 54 HB2 0.13 0.11 0.11 -0.04 2.15 2.45 1efeA1 GLN 54 HB3 0.15 0.03 -0.00 -0.04 2.02 2.15 1efeA1 GLN 54 HG2 0.12 0.05 0.01 -0.04 2.40 2.53 1efeA1 GLN 54 HG3 0.17 -0.09 0.03 -0.04 2.39 2.46 1efeA1 GLN 54 HE21 0.07 -0.02 0.03 -0.04 6.97 7.02 1efeA1 GLN 54 HE22 0.06 0.07 0.03 -0.04 7.69 7.80 1efeA1 LEU 55 H 0.07 0.32 -0.24 -0.55 8.37 7.97 1efeA1 LEU 55 HA 0.24 -0.00 0.33 -0.75 4.35 4.16 1efeA1 LEU 55 HB2 0.01 0.16 0.13 -0.04 1.64 1.91 1efeA1 LEU 55 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 1efeA1 LEU 55 HG 0.09 0.02 -0.02 -0.04 1.64 1.68 1efeA1 LEU 55 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 1efeA1 LEU 55 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1efeA1 GLU 56 H -0.08 0.40 -0.28 -0.55 8.60 8.09 1efeA1 GLU 56 HA -0.11 0.08 0.33 -0.75 4.29 3.84 1efeA1 GLU 56 HB2 -0.27 0.13 0.14 -0.04 2.09 2.04 1efeA1 GLU 56 HB3 -0.18 -0.01 -0.01 -0.04 1.99 1.75 1efeA1 GLU 56 HG2 -0.08 0.05 0.01 -0.04 2.34 2.28 1efeA1 GLU 56 HG3 -0.07 0.15 0.06 -0.04 2.34 2.44 1efeA1 ASN 57 H -0.27 0.32 -0.32 -0.55 8.53 7.71 1efeA1 ASN 57 HA -0.22 0.01 0.30 -0.75 4.76 4.10 1efeA1 ASN 57 HB2 -0.37 -0.01 0.11 -0.04 2.88 2.57 1efeA1 ASN 57 HB3 -0.48 0.14 0.16 -0.04 2.79 2.57 1efeA1 ASN 57 HD21 -0.38 -0.03 -0.02 -0.04 7.03 6.56 1efeA1 ASN 57 HD22 -0.21 -0.03 -0.05 -0.04 7.74 7.41 1efeA1 TYR 58 H -0.19 0.39 -0.21 -0.55 8.29 7.73 1efeA1 TYR 58 HA -0.02 -0.02 0.35 -0.75 4.56 4.12 1efeA1 TYR 58 HB2 0.01 0.18 0.12 -0.04 3.06 3.33 1efeA1 TYR 58 HB3 0.09 -0.06 -0.01 -0.04 2.98 2.96 1efeA1 TYR 58 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 1efeA1 TYR 58 HE2 0.00 -0.06 -0.06 -0.04 6.85 6.70 1efeA1 CYS 59 H 0.02 0.38 -0.50 -0.55 8.50 7.85 1efeA1 CYS 59 HA 0.01 0.00 0.55 -0.75 4.58 4.40 1efeA1 CYS 59 HB2 -0.17 -0.01 0.04 -0.04 2.97 2.80 1efeA1 CYS 59 HB3 -0.14 0.07 0.21 -0.04 2.97 3.07 1efeA1 ASN 60 H 0.07 0.38 -0.35 -0.55 8.53 8.08 1efeA1 ASN 60 HA -0.01 0.14 0.23 -0.75 4.76 4.37 1efeA1 ASN 60 HB2 0.09 -0.08 0.11 -0.04 2.88 2.95 1efeA1 ASN 60 HB3 0.04 -0.05 0.08 -0.04 2.79 2.83 1efeA1 ASN 60 HD21 -0.03 -0.10 0.02 -0.04 7.03 6.88 1efeA1 ASN 60 HD22 -0.06 -0.04 0.06 -0.04 7.74 7.66