============================================================================= 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 -16.412 -2.013 -9.395 -99.200 -91.000 HIS 5 0.900 -16.724 10.446 -5.118 -99.200 -91.000 HIS 10 0.900 -22.243 7.295 2.286 -99.200 -91.000 TYR 16 0.840 -15.745 5.868 14.107 -99.200 -91.000 PHE 24 1.000 -10.008 7.445 15.076 -99.200 -91.000 PHE 25 1.000 -4.114 11.462 18.600 -99.200 -91.000 TYR 26 0.840 -8.474 13.144 9.183 -99.200 -91.000 TYR 33 0.840 -6.307 32.159 9.677 -99.200 -91.000 TYR 53 0.840 0.578 4.545 -0.100 -99.200 -91.000 TYR 58 0.840 -5.830 11.317 4.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA12 PHE 1 HA 0.00 -0.08 0.22 -0.75 4.62 4.01 1efeA12 PHE 1 HB2 0.00 -0.02 0.06 -0.04 3.15 3.15 1efeA12 PHE 1 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1efeA12 PHE 1 HD2 0.00 -0.02 -0.19 -0.04 7.28 7.04 1efeA12 PHE 1 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1efeA12 PHE 1 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1efeA12 VAL 2 H -0.34 0.14 0.13 -0.55 8.24 7.63 1efeA12 VAL 2 HA 0.03 0.21 0.86 -0.75 4.13 4.48 1efeA12 VAL 2 HB -0.05 -0.06 0.02 -0.04 2.12 1.99 1efeA12 VAL 2 HG13 -0.01 0.08 -0.24 -0.04 0.97 0.76 1efeA12 VAL 2 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.76 1efeA12 ASN 3 H -0.03 0.18 -0.03 -0.55 8.53 8.11 1efeA12 ASN 3 HA -0.06 0.09 0.64 -0.75 4.76 4.68 1efeA12 ASN 3 HB2 0.08 0.05 -0.39 -0.04 2.88 2.57 1efeA12 ASN 3 HB3 0.07 -0.01 0.09 -0.04 2.79 2.89 1efeA12 ASN 3 HD21 0.17 -0.01 -0.06 -0.04 7.03 7.09 1efeA12 ASN 3 HD22 0.09 -0.03 -0.04 -0.04 7.74 7.71 1efeA12 GLN 4 H -0.06 0.10 0.04 -0.55 8.47 8.01 1efeA12 GLN 4 HA -0.23 0.09 0.54 -0.75 4.36 4.00 1efeA12 GLN 4 HB2 -0.11 -0.00 0.03 -0.04 2.15 2.03 1efeA12 GLN 4 HB3 -0.28 0.03 0.10 -0.04 2.02 1.82 1efeA12 GLN 4 HG2 -0.13 0.03 -0.01 -0.04 2.40 2.26 1efeA12 GLN 4 HG3 -0.08 -0.07 0.00 -0.04 2.39 2.20 1efeA12 GLN 4 HE21 -0.23 0.01 0.03 -0.04 6.97 6.74 1efeA12 GLN 4 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1efeA12 HIS 5 H -0.24 0.07 0.16 -0.55 8.41 7.85 1efeA12 HIS 5 HA -0.02 0.15 0.54 -0.75 4.63 4.55 1efeA12 HIS 5 HB2 -0.06 -0.16 0.14 -0.04 3.26 3.14 1efeA12 HIS 5 HB3 -0.03 0.13 0.09 -0.04 3.20 3.35 1efeA12 HIS 5 HD2 -0.02 -0.02 0.05 -0.04 6.97 6.93 1efeA12 HIS 5 HE1 0.01 -0.08 -0.14 -0.04 7.75 7.49 1efeA12 LEU 6 H 0.08 0.26 0.12 -0.55 8.37 8.28 1efeA12 LEU 6 HA 0.09 0.04 0.43 -0.75 4.35 4.15 1efeA12 LEU 6 HB2 0.03 0.00 0.19 -0.04 1.64 1.83 1efeA12 LEU 6 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1efeA12 LEU 6 HG 0.07 0.06 -0.01 -0.04 1.64 1.72 1efeA12 LEU 6 HD13 0.06 -0.00 0.01 -0.04 0.93 0.95 1efeA12 LEU 6 HD23 0.08 0.01 -0.14 -0.04 0.89 0.80 1efeA12 CYS 7 H 0.07 0.38 0.16 -0.55 8.50 8.56 1efeA12 CYS 7 HA -0.01 0.17 0.64 -0.75 4.58 4.63 1efeA12 CYS 7 HB2 0.02 0.08 -0.44 -0.04 2.97 2.59 1efeA12 CYS 7 HB3 0.02 0.02 -0.12 -0.04 2.97 2.85 1efeA12 GLY 8 H 0.00 0.18 0.12 -0.55 8.43 8.18 1efeA12 GLY 8 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 1efeA12 GLY 8 HA3 0.05 0.05 0.45 -0.51 4.01 4.05 1efeA12 SER 9 H 0.09 0.17 0.27 -0.55 8.46 8.45 1efeA12 SER 9 HA -0.01 0.10 0.50 -0.75 4.49 4.33 1efeA12 SER 9 HB2 -0.05 0.02 0.15 -0.04 3.95 4.03 1efeA12 SER 9 HB3 -0.08 0.04 0.07 -0.04 3.93 3.93 1efeA12 HIS 10 H 0.25 0.26 0.05 -0.55 8.41 8.43 1efeA12 HIS 10 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1efeA12 HIS 10 HB2 0.01 0.09 0.28 -0.04 3.26 3.60 1efeA12 HIS 10 HB3 0.01 0.04 0.03 -0.04 3.20 3.24 1efeA12 HIS 10 HD2 -0.00 0.02 -0.00 -0.04 6.97 6.94 1efeA12 HIS 10 HE1 -0.00 0.00 0.03 -0.04 7.75 7.74 1efeA12 LEU 11 H 0.08 0.27 -0.57 -0.55 8.37 7.60 1efeA12 LEU 11 HA 0.01 0.05 0.19 -0.75 4.35 3.86 1efeA12 LEU 11 HB2 -0.01 0.04 -0.53 -0.04 1.64 1.09 1efeA12 LEU 11 HB3 -0.04 0.07 -0.16 -0.04 1.64 1.47 1efeA12 LEU 11 HG -0.13 0.01 -0.31 -0.04 1.64 1.16 1efeA12 LEU 11 HD13 -0.07 0.04 -0.00 -0.04 0.93 0.85 1efeA12 LEU 11 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 1efeA12 VAL 12 H -0.01 0.24 -0.33 -0.55 8.24 7.58 1efeA12 VAL 12 HA -0.13 0.06 0.35 -0.75 4.13 3.66 1efeA12 VAL 12 HB 0.02 0.07 0.13 -0.04 2.12 2.31 1efeA12 VAL 12 HG13 0.18 0.00 -0.08 -0.04 0.97 1.03 1efeA12 VAL 12 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 1efeA12 GLU 13 H 0.03 0.41 -0.15 -0.55 8.60 8.35 1efeA12 GLU 13 HA 0.17 0.03 0.37 -0.75 4.29 4.10 1efeA12 GLU 13 HB2 -0.02 0.05 0.16 -0.04 2.09 2.25 1efeA12 GLU 13 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 1efeA12 GLU 13 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1efeA12 GLU 13 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 1efeA12 ALA 14 H 0.04 0.65 -0.16 -0.55 8.40 8.39 1efeA12 ALA 14 HA 0.05 0.01 0.38 -0.75 4.34 4.03 1efeA12 ALA 14 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 1efeA12 LEU 15 H -0.01 0.59 -0.13 -0.55 8.37 8.28 1efeA12 LEU 15 HA 0.04 -0.04 0.41 -0.75 4.35 4.01 1efeA12 LEU 15 HB2 -0.21 0.14 0.17 -0.04 1.64 1.69 1efeA12 LEU 15 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.55 1efeA12 LEU 15 HG -0.03 0.10 0.12 -0.04 1.64 1.79 1efeA12 LEU 15 HD13 -0.19 -0.03 -0.08 -0.04 0.93 0.60 1efeA12 LEU 15 HD23 0.08 -0.02 0.01 -0.04 0.89 0.91 1efeA12 TYR 16 H 0.02 0.47 -0.21 -0.55 8.29 8.02 1efeA12 TYR 16 HA 0.12 -0.09 0.41 -0.75 4.56 4.25 1efeA12 TYR 16 HB2 0.04 0.14 0.17 -0.04 3.06 3.37 1efeA12 TYR 16 HB3 0.04 -0.01 -0.02 -0.04 2.98 2.95 1efeA12 TYR 16 HD2 0.09 0.02 -0.05 -0.04 7.15 7.16 1efeA12 TYR 16 HE2 0.15 -0.03 -0.06 -0.04 6.85 6.87 1efeA12 LEU 17 H 0.15 0.43 -0.20 -0.55 8.37 8.20 1efeA12 LEU 17 HA 0.07 0.01 0.36 -0.75 4.35 4.04 1efeA12 LEU 17 HB2 0.06 0.07 0.16 -0.04 1.64 1.89 1efeA12 LEU 17 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 1efeA12 LEU 17 HG 0.09 0.16 0.10 -0.04 1.64 1.95 1efeA12 LEU 17 HD13 0.04 -0.05 -0.07 -0.04 0.93 0.80 1efeA12 LEU 17 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 1efeA12 VAL 18 H 0.06 0.51 -0.16 -0.55 8.24 8.10 1efeA12 VAL 18 HA 0.03 0.02 0.49 -0.75 4.13 3.92 1efeA12 VAL 18 HB 0.05 -0.04 0.19 -0.04 2.12 2.28 1efeA12 VAL 18 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.83 1efeA12 VAL 18 HG23 0.05 0.02 0.01 -0.04 0.95 0.98 1efeA12 CYS 19 H 0.05 0.33 0.13 -0.55 8.50 8.46 1efeA12 CYS 19 HA -0.03 0.05 0.53 -0.75 4.58 4.38 1efeA12 CYS 19 HB2 0.06 0.13 0.26 -0.04 2.97 3.38 1efeA12 CYS 19 HB3 -0.09 -0.09 0.10 -0.04 2.97 2.84 1efeA12 GLY 20 H 0.02 0.21 0.13 -0.55 8.43 8.25 1efeA12 GLY 20 HA2 0.15 -0.09 0.34 -0.51 4.01 3.90 1efeA12 GLY 20 HA3 0.02 0.17 0.40 -0.51 4.01 4.09 1efeA12 GLU 21 H -0.46 0.02 -0.40 -0.55 8.60 7.21 1efeA12 GLU 21 HA -0.26 0.20 0.91 -0.75 4.29 4.38 1efeA12 GLU 21 HB2 -0.19 0.21 -0.11 -0.04 2.09 1.96 1efeA12 GLU 21 HB3 -0.32 -0.04 0.01 -0.04 1.99 1.60 1efeA12 GLU 21 HG2 -0.23 -0.31 0.03 -0.04 2.34 1.79 1efeA12 GLU 21 HG3 -0.15 0.07 0.08 -0.04 2.34 2.30 1efeA12 ARG 22 H -0.26 0.20 0.13 -0.55 8.46 7.98 1efeA12 ARG 22 HA -0.10 0.11 0.34 -0.75 4.34 3.94 1efeA12 ARG 22 HB2 -0.10 -0.02 0.09 -0.04 1.90 1.83 1efeA12 ARG 22 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 1efeA12 ARG 22 HG2 0.08 0.03 0.00 -0.04 1.67 1.75 1efeA12 ARG 22 HG3 -0.06 0.00 0.05 -0.04 1.67 1.62 1efeA12 ARG 22 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 1efeA12 ARG 22 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 1efeA12 GLY 23 H -0.32 0.02 -0.38 -0.55 8.43 7.21 1efeA12 GLY 23 HA2 -0.51 0.02 0.31 -0.51 4.01 3.32 1efeA12 GLY 23 HA3 -0.23 0.07 0.26 -0.51 4.01 3.59 1efeA12 PHE 24 H -0.30 0.23 -0.66 -0.55 8.34 7.06 1efeA12 PHE 24 HA -0.09 0.07 0.47 -0.75 4.62 4.32 1efeA12 PHE 24 HB2 0.07 -0.05 0.05 -0.04 3.15 3.18 1efeA12 PHE 24 HB3 -0.04 -0.03 0.09 -0.04 3.06 3.04 1efeA12 PHE 24 HD2 -0.14 0.05 -0.14 -0.04 7.28 7.01 1efeA12 PHE 24 HE2 -0.16 -0.07 -0.06 -0.04 7.38 7.05 1efeA12 PHE 24 HZ 0.15 -0.05 -0.14 -0.04 7.32 7.24 1efeA12 PHE 25 H -0.03 0.48 0.27 -0.55 8.34 8.50 1efeA12 PHE 25 HA 0.10 0.09 0.41 -0.75 4.62 4.47 1efeA12 PHE 25 HB2 0.06 -0.02 0.21 -0.04 3.15 3.35 1efeA12 PHE 25 HB3 0.06 -0.06 0.07 -0.04 3.06 3.08 1efeA12 PHE 25 HD2 0.07 -0.01 0.06 -0.04 7.28 7.35 1efeA12 PHE 25 HE2 0.06 -0.04 0.00 -0.04 7.38 7.36 1efeA12 PHE 25 HZ 0.05 -0.06 -0.03 -0.04 7.32 7.24 1efeA12 TYR 26 H 0.19 0.13 -0.03 -0.55 8.29 8.03 1efeA12 TYR 26 HA 0.07 0.02 0.25 -0.75 4.56 4.15 1efeA12 TYR 26 HB2 -0.07 0.10 -0.60 -0.04 3.06 2.44 1efeA12 TYR 26 HB3 -0.05 0.01 0.09 -0.04 2.98 2.99 1efeA12 TYR 26 HD2 -0.04 0.02 -0.01 -0.04 7.15 7.08 1efeA12 TYR 26 HE2 -0.09 -0.08 -0.05 -0.04 6.85 6.58 1efeA12 THR 27 H 0.19 -0.04 -0.56 -0.55 8.28 7.32 1efeA12 THR 27 HA 0.10 0.08 0.55 -0.75 4.39 4.36 1efeA12 THR 27 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 1efeA12 THR 27 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 1efeA12 PRO 28 HA 0.05 0.10 0.39 -0.51 4.44 4.47 1efeA12 PRO 28 HB2 0.04 -0.19 0.12 -0.04 2.28 2.22 1efeA12 PRO 28 HB3 0.05 0.06 0.16 -0.04 2.02 2.25 1efeA12 PRO 28 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 1efeA12 PRO 28 HG3 0.04 -0.00 0.10 -0.04 2.03 2.13 1efeA12 PRO 28 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 1efeA12 PRO 28 HD3 0.07 0.20 0.25 -0.04 3.65 4.13 1efeA12 LYS 29 H 0.03 0.10 0.16 -0.55 8.42 8.16 1efeA12 LYS 29 HA 0.02 0.18 0.40 -0.75 4.32 4.16 1efeA12 LYS 29 HB2 0.03 -0.10 0.13 -0.04 1.87 1.88 1efeA12 LYS 29 HB3 0.02 0.05 0.03 -0.04 1.79 1.85 1efeA12 LYS 29 HG2 0.01 0.08 0.03 -0.04 1.46 1.55 1efeA12 LYS 29 HG3 0.02 -0.03 0.07 -0.04 1.46 1.48 1efeA12 LYS 29 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1efeA12 LYS 29 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1efeA12 LYS 29 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1efeA12 LYS 29 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1efeA12 THR 30 H 0.04 -0.03 -0.26 -0.55 8.28 7.48 1efeA12 THR 30 HA 0.05 -0.08 0.17 -0.75 4.39 3.77 1efeA12 THR 30 HB 0.01 0.29 -0.24 -0.04 4.32 4.34 1efeA12 THR 30 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1efeA12 ARG 31 H 0.04 -0.01 -0.18 -0.55 8.46 7.76 1efeA12 ARG 31 HA 0.01 0.19 0.41 -0.75 4.34 4.20 1efeA12 ARG 31 HB2 0.05 -0.09 0.06 -0.04 1.90 1.88 1efeA12 ARG 31 HB3 0.03 0.06 0.01 -0.04 1.80 1.85 1efeA12 ARG 31 HG2 0.02 0.12 -0.06 -0.04 1.67 1.71 1efeA12 ARG 31 HG3 0.03 -0.16 -0.11 -0.04 1.67 1.40 1efeA12 ARG 31 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1efeA12 ARG 31 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 1efeA12 ARG 32 H 0.07 -0.10 -0.12 -0.55 8.46 7.75 1efeA12 ARG 32 HA -0.05 0.16 0.35 -0.75 4.34 4.06 1efeA12 ARG 32 HB2 -0.01 0.17 -0.37 -0.04 1.90 1.65 1efeA12 ARG 32 HB3 0.00 -0.05 -0.06 -0.04 1.80 1.65 1efeA12 ARG 32 HG2 -0.21 -0.03 0.18 -0.04 1.67 1.58 1efeA12 ARG 32 HG3 -0.08 0.05 0.12 -0.04 1.67 1.72 1efeA12 ARG 32 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 1efeA12 ARG 32 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.11 1efeA12 TYR 33 H 0.09 -0.02 -0.13 -0.55 8.29 7.67 1efeA12 TYR 33 HA 0.00 0.22 0.56 -0.75 4.56 4.59 1efeA12 TYR 33 HB2 0.00 -0.13 -0.23 -0.04 3.06 2.67 1efeA12 TYR 33 HB3 0.01 -0.06 0.20 -0.04 2.98 3.09 1efeA12 TYR 33 HD2 0.00 -0.06 -0.07 -0.04 7.15 6.98 1efeA12 TYR 33 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1efeA12 PRO 34 HA 0.06 0.05 0.52 -0.51 4.44 4.56 1efeA12 PRO 34 HB2 0.03 0.06 0.19 -0.04 2.28 2.52 1efeA12 PRO 34 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 1efeA12 PRO 34 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 1efeA12 PRO 34 HG3 0.00 0.07 0.01 -0.04 2.03 2.08 1efeA12 PRO 34 HD2 0.00 0.16 -0.01 -0.04 3.68 3.79 1efeA12 PRO 34 HD3 -0.01 0.09 -0.09 -0.04 3.65 3.60 1efeA12 GLY 35 H 0.11 0.50 -0.11 -0.55 8.43 8.39 1efeA12 GLY 35 HA2 0.07 0.10 0.50 -0.51 4.01 4.17 1efeA12 GLY 35 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1efeA12 ASP 36 H 0.04 -0.02 -0.10 -0.55 8.40 7.77 1efeA12 ASP 36 HA 0.02 0.01 0.23 -0.75 4.63 4.13 1efeA12 ASP 36 HB2 0.01 0.25 -0.50 -0.04 2.71 2.44 1efeA12 ASP 36 HB3 0.00 -0.11 0.10 -0.04 2.70 2.66 1efeA12 VAL 37 H -0.01 0.13 0.08 -0.55 8.24 7.89 1efeA12 VAL 37 HA -0.02 0.00 0.40 -0.75 4.13 3.76 1efeA12 VAL 37 HB -0.01 0.25 -0.00 -0.04 2.12 2.32 1efeA12 VAL 37 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 1efeA12 VAL 37 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 1efeA12 LYS 38 H -0.01 0.49 0.31 -0.55 8.42 8.65 1efeA12 LYS 38 HA -0.02 -0.04 0.50 -0.75 4.32 4.01 1efeA12 LYS 38 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 1efeA12 LYS 38 HB3 -0.02 0.11 0.20 -0.04 1.79 2.04 1efeA12 LYS 38 HG2 -0.03 0.04 0.03 -0.04 1.46 1.46 1efeA12 LYS 38 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.32 1efeA12 LYS 38 HD2 -0.02 -0.15 -0.02 -0.04 1.69 1.46 1efeA12 LYS 38 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1efeA12 LYS 38 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 1efeA12 LYS 38 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1efeA12 ARG 39 H -0.02 0.41 0.17 -0.55 8.46 8.47 1efeA12 ARG 39 HA 0.01 0.13 0.42 -0.75 4.34 4.15 1efeA12 ARG 39 HB2 0.00 -0.13 0.16 -0.04 1.90 1.89 1efeA12 ARG 39 HB3 0.06 0.00 0.07 -0.04 1.80 1.89 1efeA12 ARG 39 HG2 0.03 0.00 -0.05 -0.04 1.67 1.61 1efeA12 ARG 39 HG3 -0.01 0.10 -0.17 -0.04 1.67 1.55 1efeA12 ARG 39 HD2 -0.05 -0.05 0.05 -0.04 3.22 3.12 1efeA12 ARG 39 HD3 0.10 0.13 0.05 -0.04 3.22 3.46 1efeA12 GLY 40 H -0.01 0.04 -0.09 -0.55 8.43 7.82 1efeA12 GLY 40 HA2 -0.01 0.05 0.30 -0.51 4.01 3.85 1efeA12 GLY 40 HA3 0.00 0.30 0.72 -0.51 4.01 4.53 1efeA12 ILE 41 H 0.04 0.31 -0.45 -0.55 8.25 7.60 1efeA12 ILE 41 HA 0.04 0.13 0.44 -0.75 4.18 4.04 1efeA12 ILE 41 HB 0.11 0.05 0.02 -0.04 1.89 2.03 1efeA12 ILE 41 HG12 0.09 -0.04 -0.03 -0.04 1.49 1.47 1efeA12 ILE 41 HG13 0.11 0.00 -0.13 -0.04 1.21 1.16 1efeA12 ILE 41 HG23 0.08 0.04 -0.01 -0.04 0.93 1.00 1efeA12 ILE 41 HD13 0.15 0.04 -0.04 -0.04 0.88 0.98 1efeA12 VAL 42 H 0.00 0.02 -0.19 -0.55 8.24 7.53 1efeA12 VAL 42 HA -0.11 0.14 0.39 -0.75 4.13 3.81 1efeA12 VAL 42 HB -0.05 -0.14 0.12 -0.04 2.12 2.01 1efeA12 VAL 42 HG13 -0.11 0.03 -0.06 -0.04 0.97 0.80 1efeA12 VAL 42 HG23 -0.14 0.03 0.05 -0.04 0.95 0.86 1efeA12 GLU 43 H -0.03 0.04 -0.30 -0.55 8.60 7.76 1efeA12 GLU 43 HA -0.03 0.04 0.37 -0.75 4.29 3.91 1efeA12 GLU 43 HB2 -0.02 0.18 0.05 -0.04 2.09 2.26 1efeA12 GLU 43 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 1efeA12 GLU 43 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 1efeA12 GLU 43 HG3 -0.03 -0.15 0.04 -0.04 2.34 2.16 1efeA12 GLN 44 H -0.02 0.23 -0.64 -0.55 8.47 7.50 1efeA12 GLN 44 HA -0.01 0.04 0.36 -0.75 4.36 3.98 1efeA12 GLN 44 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 1efeA12 GLN 44 HB3 0.02 0.20 0.15 -0.04 2.02 2.35 1efeA12 GLN 44 HG2 0.05 -0.02 -0.22 -0.04 2.40 2.17 1efeA12 GLN 44 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 1efeA12 GLN 44 HE21 0.08 -0.02 -0.05 -0.04 6.97 6.94 1efeA12 GLN 44 HE22 0.10 -0.00 -0.02 -0.04 7.69 7.72 1efeA12 CYS 45 H -0.04 0.33 -0.16 -0.55 8.50 8.08 1efeA12 CYS 45 HA -0.03 0.05 0.39 -0.75 4.58 4.23 1efeA12 CYS 45 HB2 -0.06 0.13 0.13 -0.04 2.97 3.13 1efeA12 CYS 45 HB3 -0.01 -0.04 0.08 -0.04 2.97 2.95 1efeA12 CYS 46 H -0.06 0.18 -0.38 -0.55 8.50 7.69 1efeA12 CYS 46 HA -0.02 -0.01 0.25 -0.75 4.58 4.04 1efeA12 CYS 46 HB2 -0.04 0.13 0.15 -0.04 2.97 3.17 1efeA12 CYS 46 HB3 -0.01 -0.05 -0.02 -0.04 2.97 2.85 1efeA12 THR 47 H -0.10 0.35 -0.19 -0.55 8.28 7.79 1efeA12 THR 47 HA -0.08 0.02 0.45 -0.75 4.39 4.03 1efeA12 THR 47 HB -0.05 -0.04 0.05 -0.04 4.32 4.23 1efeA12 THR 47 HG23 -0.03 -0.04 0.01 -0.04 1.22 1.12 1efeA12 SER 48 H -0.32 0.14 -0.51 -0.55 8.46 7.23 1efeA12 SER 48 HA -0.40 0.16 0.69 -0.75 4.49 4.20 1efeA12 SER 48 HB2 -0.09 0.05 -0.05 -0.04 3.95 3.82 1efeA12 SER 48 HB3 -0.05 -0.10 0.14 -0.04 3.93 3.87 1efeA12 ILE 49 H -0.01 0.14 0.11 -0.55 8.25 7.93 1efeA12 ILE 49 HA 0.08 0.17 0.92 -0.75 4.18 4.59 1efeA12 ILE 49 HB 0.09 -0.05 0.10 -0.04 1.89 1.99 1efeA12 ILE 49 HG12 0.28 0.13 -0.27 -0.04 1.49 1.59 1efeA12 ILE 49 HG13 0.32 -0.11 -0.37 -0.04 1.21 1.00 1efeA12 ILE 49 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.86 1efeA12 ILE 49 HD13 0.13 0.01 -0.04 -0.04 0.88 0.94 1efeA12 CYS 50 H 0.06 0.17 0.16 -0.55 8.50 8.35 1efeA12 CYS 50 HA 0.08 0.09 0.73 -0.75 4.58 4.73 1efeA12 CYS 50 HB2 0.09 0.01 0.15 -0.04 2.97 3.18 1efeA12 CYS 50 HB3 0.16 0.00 -0.00 -0.04 2.97 3.09 1efeA12 SER 51 H 0.09 0.10 0.17 -0.55 8.46 8.27 1efeA12 SER 51 HA 0.08 0.20 0.51 -0.75 4.49 4.52 1efeA12 SER 51 HB2 0.08 -0.04 0.15 -0.04 3.95 4.10 1efeA12 SER 51 HB3 0.06 0.15 0.12 -0.04 3.93 4.22 1efeA12 LEU 52 H 0.08 0.22 0.17 -0.55 8.37 8.29 1efeA12 LEU 52 HA 0.07 0.13 0.38 -0.75 4.35 4.18 1efeA12 LEU 52 HB2 0.06 0.08 0.15 -0.04 1.64 1.88 1efeA12 LEU 52 HB3 0.08 -0.03 0.12 -0.04 1.64 1.76 1efeA12 LEU 52 HG 0.03 -0.04 -0.12 -0.04 1.64 1.47 1efeA12 LEU 52 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1efeA12 LEU 52 HD23 0.03 0.02 -0.03 -0.04 0.89 0.88 1efeA12 TYR 53 H 0.18 0.08 -0.18 -0.55 8.29 7.82 1efeA12 TYR 53 HA -0.01 0.12 0.34 -0.75 4.56 4.25 1efeA12 TYR 53 HB2 -0.00 0.03 0.09 -0.04 3.06 3.14 1efeA12 TYR 53 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.92 1efeA12 TYR 53 HD2 -0.03 -0.00 -0.19 -0.04 7.15 6.88 1efeA12 TYR 53 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1efeA12 GLN 54 H 0.18 0.08 -0.35 -0.55 8.47 7.83 1efeA12 GLN 54 HA -0.04 0.07 0.40 -0.75 4.36 4.04 1efeA12 GLN 54 HB2 0.15 0.14 0.10 -0.04 2.15 2.49 1efeA12 GLN 54 HB3 0.17 0.03 0.00 -0.04 2.02 2.18 1efeA12 GLN 54 HG2 0.08 0.06 0.02 -0.04 2.40 2.52 1efeA12 GLN 54 HG3 0.15 -0.09 0.03 -0.04 2.39 2.43 1efeA12 GLN 54 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 1efeA12 GLN 54 HE22 0.05 0.07 0.03 -0.04 7.69 7.80 1efeA12 LEU 55 H 0.11 0.40 -0.25 -0.55 8.37 8.08 1efeA12 LEU 55 HA 0.36 -0.00 0.35 -0.75 4.35 4.30 1efeA12 LEU 55 HB2 0.08 0.15 0.19 -0.04 1.64 2.02 1efeA12 LEU 55 HB3 0.10 -0.01 -0.00 -0.04 1.64 1.69 1efeA12 LEU 55 HG 0.14 0.14 -0.08 -0.04 1.64 1.80 1efeA12 LEU 55 HD13 0.08 0.01 -0.11 -0.04 0.93 0.86 1efeA12 LEU 55 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.95 1efeA12 GLU 56 H -0.04 0.57 -0.23 -0.55 8.60 8.34 1efeA12 GLU 56 HA -0.05 0.03 0.32 -0.75 4.29 3.84 1efeA12 GLU 56 HB2 -0.28 0.18 0.16 -0.04 2.09 2.10 1efeA12 GLU 56 HB3 -0.19 -0.02 -0.02 -0.04 1.99 1.72 1efeA12 GLU 56 HG2 -0.06 0.01 -0.02 -0.04 2.34 2.23 1efeA12 GLU 56 HG3 -0.05 0.20 0.01 -0.04 2.34 2.46 1efeA12 ASN 57 H -0.24 0.37 -0.29 -0.55 8.53 7.82 1efeA12 ASN 57 HA -0.20 0.02 0.39 -0.75 4.76 4.22 1efeA12 ASN 57 HB2 -0.52 0.18 0.19 -0.04 2.88 2.69 1efeA12 ASN 57 HB3 -0.32 -0.05 0.02 -0.04 2.79 2.40 1efeA12 ASN 57 HD21 -0.20 0.00 0.01 -0.04 7.03 6.81 1efeA12 ASN 57 HD22 -0.29 -0.03 -0.02 -0.04 7.74 7.36 1efeA12 TYR 58 H -0.26 0.42 -0.21 -0.55 8.29 7.69 1efeA12 TYR 58 HA -0.20 0.00 0.40 -0.75 4.56 4.01 1efeA12 TYR 58 HB2 0.02 0.16 0.15 -0.04 3.06 3.36 1efeA12 TYR 58 HB3 -0.07 -0.05 0.01 -0.04 2.98 2.82 1efeA12 TYR 58 HD2 -0.08 -0.02 -0.09 -0.04 7.15 6.92 1efeA12 TYR 58 HE2 0.02 -0.07 -0.10 -0.04 6.85 6.66 1efeA12 CYS 59 H 0.06 0.43 -0.25 -0.55 8.50 8.19 1efeA12 CYS 59 HA 0.09 0.02 0.52 -0.75 4.58 4.47 1efeA12 CYS 59 HB2 0.03 0.13 0.08 -0.04 2.97 3.17 1efeA12 CYS 59 HB3 -0.00 -0.03 0.03 -0.04 2.97 2.92 1efeA12 ASN 60 H -0.05 0.25 -0.64 -0.55 8.53 7.54 1efeA12 ASN 60 HA -0.04 0.03 0.23 -0.75 4.76 4.23 1efeA12 ASN 60 HB2 -0.08 0.30 0.16 -0.04 2.88 3.22 1efeA12 ASN 60 HB3 -0.05 -0.09 0.07 -0.04 2.79 2.68 1efeA12 ASN 60 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.83 1efeA12 ASN 60 HD22 -0.14 -0.08 -0.12 -0.04 7.74 7.36