============================================================================= 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 -16.161 -0.154 -10.551 -99.200 -91.000 HIS 5 0.900 -16.662 11.860 -3.951 -99.200 -91.000 HIS 10 0.900 -19.486 6.224 2.363 -99.200 -91.000 TYR 16 0.840 -15.478 5.467 14.184 -99.200 -91.000 PHE 24 1.000 -9.870 6.467 12.907 -99.200 -91.000 PHE 25 1.000 -4.259 8.233 18.535 -99.200 -91.000 TYR 26 0.840 -8.554 11.622 10.987 -99.200 -91.000 TYR 33 0.840 -2.363 33.967 10.519 -99.200 -91.000 TYR 53 0.840 1.668 5.641 0.661 -99.200 -91.000 TYR 58 0.840 -5.770 10.241 5.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA20 PHE 1 HA 0.00 -0.09 0.22 -0.75 4.62 4.01 1efeA20 PHE 1 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 1efeA20 PHE 1 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 1efeA20 PHE 1 HD2 -0.00 -0.03 -0.15 -0.04 7.28 7.06 1efeA20 PHE 1 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 1efeA20 PHE 1 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1efeA20 VAL 2 H -0.53 0.13 0.13 -0.55 8.24 7.43 1efeA20 VAL 2 HA -0.02 0.20 0.87 -0.75 4.13 4.42 1efeA20 VAL 2 HB -0.06 -0.05 0.01 -0.04 2.12 1.98 1efeA20 VAL 2 HG13 -0.02 0.04 -0.22 -0.04 0.97 0.73 1efeA20 VAL 2 HG23 -0.15 -0.01 -0.01 -0.04 0.95 0.74 1efeA20 ASN 3 H -0.06 0.18 -0.01 -0.55 8.53 8.09 1efeA20 ASN 3 HA -0.15 0.10 0.61 -0.75 4.76 4.57 1efeA20 ASN 3 HB2 0.01 0.11 -0.26 -0.04 2.88 2.70 1efeA20 ASN 3 HB3 0.02 -0.02 0.07 -0.04 2.79 2.83 1efeA20 ASN 3 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1efeA20 ASN 3 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1efeA20 GLN 4 H -0.15 0.25 0.10 -0.55 8.47 8.13 1efeA20 GLN 4 HA -0.19 0.14 0.74 -0.75 4.36 4.29 1efeA20 GLN 4 HB2 -0.23 0.01 -0.06 -0.04 2.15 1.83 1efeA20 GLN 4 HB3 -0.39 0.01 0.08 -0.04 2.02 1.67 1efeA20 GLN 4 HG2 -0.10 0.19 -0.11 -0.04 2.40 2.34 1efeA20 GLN 4 HG3 -0.09 -0.29 -0.59 -0.04 2.39 1.38 1efeA20 GLN 4 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.91 1efeA20 GLN 4 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 1efeA20 HIS 5 H -0.06 0.10 0.13 -0.55 8.41 8.04 1efeA20 HIS 5 HA -0.02 0.18 0.53 -0.75 4.63 4.56 1efeA20 HIS 5 HB2 -0.06 -0.06 0.09 -0.04 3.26 3.19 1efeA20 HIS 5 HB3 -0.02 -0.09 0.06 -0.04 3.20 3.11 1efeA20 HIS 5 HD2 -0.05 -0.07 0.05 -0.04 6.97 6.85 1efeA20 HIS 5 HE1 -0.00 0.07 -0.21 -0.04 7.75 7.56 1efeA20 LEU 6 H 0.11 0.23 0.03 -0.55 8.37 8.20 1efeA20 LEU 6 HA 0.22 0.20 0.55 -0.75 4.35 4.57 1efeA20 LEU 6 HB2 0.08 -0.03 0.07 -0.04 1.64 1.73 1efeA20 LEU 6 HB3 0.07 -0.01 0.13 -0.04 1.64 1.78 1efeA20 LEU 6 HG 0.12 0.07 -0.23 -0.04 1.64 1.55 1efeA20 LEU 6 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 1efeA20 LEU 6 HD23 0.09 0.00 -0.04 -0.04 0.89 0.90 1efeA20 CYS 7 H 0.10 0.04 -0.48 -0.55 8.50 7.62 1efeA20 CYS 7 HA -0.02 0.20 0.71 -0.75 4.58 4.72 1efeA20 CYS 7 HB2 -0.03 -0.13 0.11 -0.04 2.97 2.88 1efeA20 CYS 7 HB3 0.00 0.10 -0.04 -0.04 2.97 3.00 1efeA20 GLY 8 H -0.03 0.10 0.10 -0.55 8.43 8.05 1efeA20 GLY 8 HA2 -0.02 0.09 0.33 -0.51 4.01 3.90 1efeA20 GLY 8 HA3 -0.00 0.05 0.39 -0.51 4.01 3.94 1efeA20 SER 9 H 0.01 0.18 0.19 -0.55 8.46 8.29 1efeA20 SER 9 HA -0.03 0.09 0.46 -0.75 4.49 4.25 1efeA20 SER 9 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 1efeA20 SER 9 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1efeA20 HIS 10 H 0.12 0.11 -0.14 -0.55 8.41 7.95 1efeA20 HIS 10 HA -0.01 0.02 0.35 -0.75 4.63 4.24 1efeA20 HIS 10 HB2 0.01 -0.09 0.09 -0.04 3.26 3.23 1efeA20 HIS 10 HB3 0.01 0.20 -0.07 -0.04 3.20 3.30 1efeA20 HIS 10 HD2 0.02 0.03 -0.06 -0.04 6.97 6.91 1efeA20 HIS 10 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1efeA20 LEU 11 H 0.05 0.37 -0.82 -0.55 8.37 7.42 1efeA20 LEU 11 HA 0.01 0.15 0.32 -0.75 4.35 4.07 1efeA20 LEU 11 HB2 -0.02 -0.15 0.02 -0.04 1.64 1.45 1efeA20 LEU 11 HB3 -0.06 0.08 -0.03 -0.04 1.64 1.60 1efeA20 LEU 11 HG -0.10 -0.02 0.01 -0.04 1.64 1.49 1efeA20 LEU 11 HD13 -0.14 -0.01 0.07 -0.04 0.93 0.81 1efeA20 LEU 11 HD23 -0.17 -0.01 -0.17 -0.04 0.89 0.49 1efeA20 VAL 12 H -0.06 0.22 -0.21 -0.55 8.24 7.63 1efeA20 VAL 12 HA -0.04 0.05 0.39 -0.75 4.13 3.78 1efeA20 VAL 12 HB -0.11 0.08 0.16 -0.04 2.12 2.20 1efeA20 VAL 12 HG13 -0.31 0.01 -0.08 -0.04 0.97 0.55 1efeA20 VAL 12 HG23 -0.09 0.01 0.03 -0.04 0.95 0.85 1efeA20 GLU 13 H -0.11 0.38 -0.12 -0.55 8.60 8.21 1efeA20 GLU 13 HA -0.09 0.03 0.36 -0.75 4.29 3.83 1efeA20 GLU 13 HB2 -0.11 -0.00 0.08 -0.04 2.09 2.01 1efeA20 GLU 13 HB3 -0.25 0.01 0.13 -0.04 1.99 1.84 1efeA20 GLU 13 HG2 -0.12 -0.02 -0.04 -0.04 2.34 2.11 1efeA20 GLU 13 HG3 -0.15 0.03 -0.24 -0.04 2.34 1.93 1efeA20 ALA 14 H -0.21 0.76 -0.11 -0.55 8.40 8.29 1efeA20 ALA 14 HA -0.10 -0.01 0.38 -0.75 4.34 3.85 1efeA20 ALA 14 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.36 1efeA20 LEU 15 H 0.01 0.65 -0.08 -0.55 8.37 8.40 1efeA20 LEU 15 HA 0.07 -0.03 0.41 -0.75 4.35 4.03 1efeA20 LEU 15 HB2 0.03 0.13 0.21 -0.04 1.64 1.98 1efeA20 LEU 15 HB3 -0.33 -0.04 0.00 -0.04 1.64 1.23 1efeA20 LEU 15 HG -0.03 0.04 0.14 -0.04 1.64 1.76 1efeA20 LEU 15 HD13 -0.18 -0.03 -0.07 -0.04 0.93 0.61 1efeA20 LEU 15 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 1efeA20 TYR 16 H 0.39 0.52 -0.14 -0.55 8.29 8.51 1efeA20 TYR 16 HA 0.19 0.01 0.34 -0.75 4.56 4.34 1efeA20 TYR 16 HB2 0.01 0.16 0.14 -0.04 3.06 3.34 1efeA20 TYR 16 HB3 0.04 -0.03 -0.07 -0.04 2.98 2.87 1efeA20 TYR 16 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 1efeA20 TYR 16 HE2 0.03 -0.05 0.02 -0.04 6.85 6.82 1efeA20 LEU 17 H 0.13 0.44 -0.21 -0.55 8.37 8.19 1efeA20 LEU 17 HA 0.07 0.02 0.40 -0.75 4.35 4.08 1efeA20 LEU 17 HB2 0.02 0.09 0.17 -0.04 1.64 1.87 1efeA20 LEU 17 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 1efeA20 LEU 17 HG 0.05 0.06 0.08 -0.04 1.64 1.79 1efeA20 LEU 17 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1efeA20 LEU 17 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 1efeA20 VAL 18 H 0.07 0.52 -0.11 -0.55 8.24 8.17 1efeA20 VAL 18 HA 0.04 0.03 0.48 -0.75 4.13 3.93 1efeA20 VAL 18 HB 0.08 0.03 0.19 -0.04 2.12 2.38 1efeA20 VAL 18 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.84 1efeA20 VAL 18 HG23 0.04 0.03 0.02 -0.04 0.95 0.99 1efeA20 CYS 19 H 0.12 0.40 0.10 -0.55 8.50 8.57 1efeA20 CYS 19 HA 0.05 0.05 0.46 -0.75 4.58 4.38 1efeA20 CYS 19 HB2 0.31 0.28 0.21 -0.04 2.97 3.73 1efeA20 CYS 19 HB3 0.05 -0.09 0.02 -0.04 2.97 2.91 1efeA20 GLY 20 H 0.06 0.29 -0.16 -0.55 8.43 8.07 1efeA20 GLY 20 HA2 0.01 0.19 0.31 -0.51 4.01 4.02 1efeA20 GLY 20 HA3 -0.01 0.07 0.46 -0.51 4.01 4.02 1efeA20 GLU 21 H -0.14 0.06 -0.35 -0.55 8.60 7.62 1efeA20 GLU 21 HA -0.23 0.12 0.70 -0.75 4.29 4.13 1efeA20 GLU 21 HB2 -0.89 -0.02 0.00 -0.04 2.09 1.14 1efeA20 GLU 21 HB3 -0.66 -0.04 -0.13 -0.04 1.99 1.12 1efeA20 GLU 21 HG2 -0.22 0.01 -0.10 -0.04 2.34 1.99 1efeA20 GLU 21 HG3 -0.20 0.16 -0.28 -0.04 2.34 1.98 1efeA20 ARG 22 H -0.17 0.21 0.12 -0.55 8.46 8.07 1efeA20 ARG 22 HA -0.21 0.11 0.48 -0.75 4.34 3.96 1efeA20 ARG 22 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.89 1efeA20 ARG 22 HB3 0.07 -0.01 0.05 -0.04 1.80 1.88 1efeA20 ARG 22 HG2 0.18 0.00 -0.05 -0.04 1.67 1.77 1efeA20 ARG 22 HG3 -0.00 0.08 -0.06 -0.04 1.67 1.65 1efeA20 ARG 22 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1efeA20 ARG 22 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.22 1efeA20 GLY 23 H -0.27 0.05 -0.27 -0.55 8.43 7.39 1efeA20 GLY 23 HA2 -0.11 0.22 0.84 -0.51 4.01 4.45 1efeA20 GLY 23 HA3 -0.25 -0.01 0.28 -0.51 4.01 3.52 1efeA20 PHE 24 H 0.10 0.23 -0.19 -0.55 8.34 7.93 1efeA20 PHE 24 HA -0.19 0.06 0.49 -0.75 4.62 4.23 1efeA20 PHE 24 HB2 0.06 0.02 0.04 -0.04 3.15 3.23 1efeA20 PHE 24 HB3 0.23 -0.03 -0.14 -0.04 3.06 3.08 1efeA20 PHE 24 HD2 -0.29 -0.01 -0.03 -0.04 7.28 6.91 1efeA20 PHE 24 HE2 -0.25 0.11 -0.07 -0.04 7.38 7.13 1efeA20 PHE 24 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.19 1efeA20 PHE 25 H 0.14 0.14 0.16 -0.55 8.34 8.24 1efeA20 PHE 25 HA 0.07 0.13 0.45 -0.75 4.62 4.52 1efeA20 PHE 25 HB2 -0.00 -0.10 0.24 -0.04 3.15 3.24 1efeA20 PHE 25 HB3 0.03 -0.01 0.08 -0.04 3.06 3.12 1efeA20 PHE 25 HD2 -0.04 -0.02 0.09 -0.04 7.28 7.26 1efeA20 PHE 25 HE2 -0.07 0.03 0.02 -0.04 7.38 7.32 1efeA20 PHE 25 HZ -0.06 -0.02 0.02 -0.04 7.32 7.22 1efeA20 TYR 26 H 0.20 0.08 0.07 -0.55 8.29 8.09 1efeA20 TYR 26 HA 0.14 0.01 0.25 -0.75 4.56 4.20 1efeA20 TYR 26 HB2 0.12 0.07 -0.65 -0.04 3.06 2.56 1efeA20 TYR 26 HB3 0.05 -0.01 0.14 -0.04 2.98 3.12 1efeA20 TYR 26 HD2 0.00 0.02 -0.07 -0.04 7.15 7.05 1efeA20 TYR 26 HE2 -0.42 -0.01 -0.02 -0.04 6.85 6.35 1efeA20 THR 27 H 0.20 -0.03 -0.35 -0.55 8.28 7.54 1efeA20 THR 27 HA 0.13 0.13 0.49 -0.75 4.39 4.38 1efeA20 THR 27 HB 0.14 0.01 0.03 -0.04 4.32 4.45 1efeA20 THR 27 HG23 0.08 -0.03 0.07 -0.04 1.22 1.30 1efeA20 PRO 28 HA 0.09 0.13 0.55 -0.51 4.44 4.69 1efeA20 PRO 28 HB2 0.04 -0.20 0.17 -0.04 2.28 2.25 1efeA20 PRO 28 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 1efeA20 PRO 28 HG2 0.04 -0.06 0.04 -0.04 2.03 2.00 1efeA20 PRO 28 HG3 0.04 0.07 0.11 -0.04 2.03 2.21 1efeA20 PRO 28 HD2 0.07 0.05 0.17 -0.04 3.68 3.93 1efeA20 PRO 28 HD3 0.10 0.44 0.44 -0.04 3.65 4.59 1efeA20 LYS 29 H 0.05 0.11 0.16 -0.55 8.42 8.19 1efeA20 LYS 29 HA 0.04 0.14 0.41 -0.75 4.32 4.16 1efeA20 LYS 29 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 1efeA20 LYS 29 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 1efeA20 LYS 29 HG2 0.04 -0.05 -0.21 -0.04 1.46 1.20 1efeA20 LYS 29 HG3 0.03 0.05 0.04 -0.04 1.46 1.55 1efeA20 LYS 29 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 1efeA20 LYS 29 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1efeA20 LYS 29 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 1efeA20 LYS 29 HE3 0.03 0.01 0.01 -0.04 2.99 3.01 1efeA20 THR 30 H 0.04 -0.02 -0.15 -0.55 8.28 7.60 1efeA20 THR 30 HA 0.03 -0.04 0.28 -0.75 4.39 3.90 1efeA20 THR 30 HB 0.03 0.27 -0.01 -0.04 4.32 4.57 1efeA20 THR 30 HG23 0.03 -0.02 0.06 -0.04 1.22 1.24 1efeA20 ARG 31 H 0.04 0.17 -0.00 -0.55 8.46 8.11 1efeA20 ARG 31 HA 0.05 0.16 0.68 -0.75 4.34 4.48 1efeA20 ARG 31 HB2 0.07 -0.04 -0.12 -0.04 1.90 1.76 1efeA20 ARG 31 HB3 0.11 -0.13 0.03 -0.04 1.80 1.77 1efeA20 ARG 31 HG2 0.06 0.04 0.06 -0.04 1.67 1.78 1efeA20 ARG 31 HG3 0.04 0.33 -0.82 -0.04 1.67 1.18 1efeA20 ARG 31 HD2 0.04 -0.07 -0.08 -0.04 3.22 3.07 1efeA20 ARG 31 HD3 0.05 -0.06 -0.01 -0.04 3.22 3.15 1efeA20 ARG 32 H 0.05 0.22 0.11 -0.55 8.46 8.29 1efeA20 ARG 32 HA -0.01 0.06 0.47 -0.75 4.34 4.11 1efeA20 ARG 32 HB2 -0.07 0.03 0.10 -0.04 1.90 1.93 1efeA20 ARG 32 HB3 -0.02 0.01 0.07 -0.04 1.80 1.83 1efeA20 ARG 32 HG2 0.01 -0.06 0.08 -0.04 1.67 1.66 1efeA20 ARG 32 HG3 -0.22 0.07 -0.27 -0.04 1.67 1.21 1efeA20 ARG 32 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.08 1efeA20 ARG 32 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 1efeA20 TYR 33 H 0.17 0.01 -0.22 -0.55 8.29 7.70 1efeA20 TYR 33 HA 0.00 0.11 0.47 -0.75 4.56 4.40 1efeA20 TYR 33 HB2 0.01 -0.07 0.10 -0.04 3.06 3.06 1efeA20 TYR 33 HB3 0.01 0.06 -0.06 -0.04 2.98 2.94 1efeA20 TYR 33 HD2 0.01 -0.01 0.01 -0.04 7.15 7.11 1efeA20 TYR 33 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1efeA20 PRO 34 HA 0.08 0.09 0.40 -0.51 4.44 4.50 1efeA20 PRO 34 HB2 0.05 0.06 -0.03 -0.04 2.28 2.32 1efeA20 PRO 34 HB3 0.06 0.01 0.06 -0.04 2.02 2.11 1efeA20 PRO 34 HG2 0.06 0.16 -0.03 -0.04 2.03 2.17 1efeA20 PRO 34 HG3 0.06 0.02 -0.02 -0.04 2.03 2.05 1efeA20 PRO 34 HD2 0.11 -0.10 -0.41 -0.04 3.68 3.24 1efeA20 PRO 34 HD3 0.15 0.12 0.03 -0.04 3.65 3.91 1efeA20 GLY 35 H 0.04 0.07 -0.62 -0.55 8.43 7.37 1efeA20 GLY 35 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 1efeA20 GLY 35 HA3 0.01 0.12 0.56 -0.51 4.01 4.19 1efeA20 ASP 36 H -0.01 0.17 0.12 -0.55 8.40 8.13 1efeA20 ASP 36 HA -0.00 0.08 0.51 -0.75 4.63 4.47 1efeA20 ASP 36 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 1efeA20 ASP 36 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 1efeA20 VAL 37 H -0.01 0.12 0.12 -0.55 8.24 7.92 1efeA20 VAL 37 HA -0.01 -0.00 0.30 -0.75 4.13 3.66 1efeA20 VAL 37 HB -0.01 -0.02 -0.00 -0.04 2.12 2.04 1efeA20 VAL 37 HG13 -0.02 -0.00 -0.28 -0.04 0.97 0.63 1efeA20 VAL 37 HG23 -0.02 -0.01 0.11 -0.04 0.95 0.99 1efeA20 LYS 38 H -0.01 0.19 -0.70 -0.55 8.42 7.35 1efeA20 LYS 38 HA -0.02 0.00 0.69 -0.75 4.32 4.24 1efeA20 LYS 38 HB2 -0.01 0.16 -0.26 -0.04 1.87 1.72 1efeA20 LYS 38 HB3 -0.00 0.05 -0.14 -0.04 1.79 1.65 1efeA20 LYS 38 HG2 -0.01 -0.19 -0.26 -0.04 1.46 0.96 1efeA20 LYS 38 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1efeA20 LYS 38 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.67 1efeA20 LYS 38 HD3 0.00 0.06 -0.06 -0.04 1.68 1.64 1efeA20 LYS 38 HE2 -0.00 -0.11 -0.01 -0.04 2.99 2.84 1efeA20 LYS 38 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1efeA20 ARG 39 H -0.03 0.12 0.09 -0.55 8.46 8.09 1efeA20 ARG 39 HA -0.01 0.17 0.51 -0.75 4.34 4.26 1efeA20 ARG 39 HB2 -0.06 -0.15 0.17 -0.04 1.90 1.83 1efeA20 ARG 39 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.77 1efeA20 ARG 39 HG2 -0.06 0.10 0.03 -0.04 1.67 1.70 1efeA20 ARG 39 HG3 -0.06 -0.01 0.02 -0.04 1.67 1.58 1efeA20 ARG 39 HD2 -0.13 -0.07 0.03 -0.04 3.22 3.01 1efeA20 ARG 39 HD3 -0.20 0.05 0.02 -0.04 3.22 3.05 1efeA20 GLY 40 H -0.01 0.02 -0.07 -0.55 8.43 7.82 1efeA20 GLY 40 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1efeA20 GLY 40 HA3 0.02 0.32 0.58 -0.51 4.01 4.41 1efeA20 ILE 41 H 0.02 0.44 -0.63 -0.55 8.25 7.52 1efeA20 ILE 41 HA 0.06 0.13 0.40 -0.75 4.18 4.02 1efeA20 ILE 41 HB -0.00 -0.06 0.04 -0.04 1.89 1.82 1efeA20 ILE 41 HG12 0.11 0.03 0.02 -0.04 1.49 1.61 1efeA20 ILE 41 HG13 0.06 0.08 0.06 -0.04 1.21 1.37 1efeA20 ILE 41 HG23 0.10 0.02 -0.09 -0.04 0.93 0.92 1efeA20 ILE 41 HD13 0.13 0.01 0.01 -0.04 0.88 0.99 1efeA20 VAL 42 H -0.04 0.04 -0.20 -0.55 8.24 7.49 1efeA20 VAL 42 HA -0.06 0.16 0.38 -0.75 4.13 3.85 1efeA20 VAL 42 HB -0.08 0.03 0.04 -0.04 2.12 2.07 1efeA20 VAL 42 HG13 -0.16 0.04 0.02 -0.04 0.97 0.83 1efeA20 VAL 42 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.85 1efeA20 GLU 43 H -0.02 0.01 -0.29 -0.55 8.60 7.75 1efeA20 GLU 43 HA -0.02 0.04 0.39 -0.75 4.29 3.94 1efeA20 GLU 43 HB2 -0.00 0.12 0.10 -0.04 2.09 2.27 1efeA20 GLU 43 HB3 -0.01 0.08 0.01 -0.04 1.99 2.04 1efeA20 GLU 43 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 1efeA20 GLU 43 HG3 -0.02 -0.20 0.06 -0.04 2.34 2.13 1efeA20 GLN 44 H 0.02 0.33 -0.33 -0.55 8.47 7.94 1efeA20 GLN 44 HA 0.03 0.03 0.37 -0.75 4.36 4.05 1efeA20 GLN 44 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 1efeA20 GLN 44 HB3 0.06 0.14 0.15 -0.04 2.02 2.33 1efeA20 GLN 44 HG2 0.07 0.02 -0.19 -0.04 2.40 2.25 1efeA20 GLN 44 HG3 0.05 -0.01 0.04 -0.04 2.39 2.42 1efeA20 GLN 44 HE21 0.04 0.00 -0.00 -0.04 6.97 6.97 1efeA20 GLN 44 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 1efeA20 CYS 45 H 0.04 0.27 -0.26 -0.55 8.50 8.00 1efeA20 CYS 45 HA 0.09 0.26 0.60 -0.75 4.58 4.77 1efeA20 CYS 45 HB2 0.04 0.05 0.10 -0.04 2.97 3.13 1efeA20 CYS 45 HB3 0.08 -0.13 0.08 -0.04 2.97 2.96 1efeA20 CYS 46 H 0.03 0.41 -0.17 -0.55 8.50 8.22 1efeA20 CYS 46 HA 0.02 -0.13 0.40 -0.75 4.58 4.11 1efeA20 CYS 46 HB2 -0.03 0.10 0.10 -0.04 2.97 3.10 1efeA20 CYS 46 HB3 -0.06 0.06 0.11 -0.04 2.97 3.05 1efeA20 THR 47 H 0.00 0.76 -0.02 -0.55 8.28 8.47 1efeA20 THR 47 HA -0.06 -0.00 0.46 -0.75 4.39 4.03 1efeA20 THR 47 HB 0.02 0.05 0.12 -0.04 4.32 4.47 1efeA20 THR 47 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1efeA20 SER 48 H 0.07 0.40 -0.19 -0.55 8.46 8.20 1efeA20 SER 48 HA 0.11 0.10 0.79 -0.75 4.49 4.74 1efeA20 SER 48 HB2 0.05 0.09 0.04 -0.04 3.95 4.10 1efeA20 SER 48 HB3 0.05 -0.02 -0.00 -0.04 3.93 3.92 1efeA20 ILE 49 H 0.04 0.07 0.08 -0.55 8.25 7.89 1efeA20 ILE 49 HA 0.03 0.06 0.52 -0.75 4.18 4.03 1efeA20 ILE 49 HB -0.02 -0.05 0.13 -0.04 1.89 1.92 1efeA20 ILE 49 HG12 -0.23 0.05 -0.07 -0.04 1.49 1.20 1efeA20 ILE 49 HG13 -0.10 -0.03 0.02 -0.04 1.21 1.06 1efeA20 ILE 49 HG23 -0.04 0.06 -0.05 -0.04 0.93 0.87 1efeA20 ILE 49 HD13 -0.10 -0.00 -0.01 -0.04 0.88 0.73 1efeA20 CYS 50 H 0.07 0.06 0.25 -0.55 8.50 8.33 1efeA20 CYS 50 HA 0.07 0.08 0.48 -0.75 4.58 4.45 1efeA20 CYS 50 HB2 0.12 -0.02 0.15 -0.04 2.97 3.17 1efeA20 CYS 50 HB3 0.14 -0.02 0.04 -0.04 2.97 3.10 1efeA20 SER 51 H 0.07 0.08 0.15 -0.55 8.46 8.21 1efeA20 SER 51 HA 0.04 0.19 0.51 -0.75 4.49 4.47 1efeA20 SER 51 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 1efeA20 SER 51 HB3 0.04 0.13 0.13 -0.04 3.93 4.19 1efeA20 LEU 52 H 0.05 0.21 0.17 -0.55 8.37 8.26 1efeA20 LEU 52 HA 0.04 0.13 0.38 -0.75 4.35 4.14 1efeA20 LEU 52 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 1efeA20 LEU 52 HB3 0.05 -0.04 0.13 -0.04 1.64 1.74 1efeA20 LEU 52 HG 0.02 -0.02 -0.19 -0.04 1.64 1.41 1efeA20 LEU 52 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 1efeA20 LEU 52 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1efeA20 TYR 53 H 0.16 0.08 -0.17 -0.55 8.29 7.80 1efeA20 TYR 53 HA -0.03 0.11 0.34 -0.75 4.56 4.22 1efeA20 TYR 53 HB2 -0.02 0.02 0.09 -0.04 3.06 3.11 1efeA20 TYR 53 HB3 -0.03 -0.05 0.02 -0.04 2.98 2.88 1efeA20 TYR 53 HD2 -0.04 -0.01 -0.14 -0.04 7.15 6.92 1efeA20 TYR 53 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 1efeA20 GLN 54 H 0.11 0.11 -0.40 -0.55 8.47 7.75 1efeA20 GLN 54 HA -0.18 0.06 0.40 -0.75 4.36 3.89 1efeA20 GLN 54 HB2 0.07 0.20 0.09 -0.04 2.15 2.47 1efeA20 GLN 54 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 1efeA20 GLN 54 HG2 0.06 0.05 0.02 -0.04 2.40 2.48 1efeA20 GLN 54 HG3 0.13 -0.09 0.01 -0.04 2.39 2.40 1efeA20 GLN 54 HE21 0.06 0.03 0.01 -0.04 6.97 7.03 1efeA20 GLN 54 HE22 0.07 0.05 0.02 -0.04 7.69 7.79 1efeA20 LEU 55 H 0.01 0.32 -0.23 -0.55 8.37 7.93 1efeA20 LEU 55 HA 0.27 -0.01 0.34 -0.75 4.35 4.20 1efeA20 LEU 55 HB2 0.04 0.18 0.16 -0.04 1.64 1.97 1efeA20 LEU 55 HB3 0.09 0.01 -0.00 -0.04 1.64 1.69 1efeA20 LEU 55 HG 0.10 0.13 -0.03 -0.04 1.64 1.80 1efeA20 LEU 55 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 1efeA20 LEU 55 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.98 1efeA20 GLU 56 H -0.11 0.44 -0.27 -0.55 8.60 8.12 1efeA20 GLU 56 HA -0.06 0.05 0.34 -0.75 4.29 3.86 1efeA20 GLU 56 HB2 -0.33 0.18 0.15 -0.04 2.09 2.06 1efeA20 GLU 56 HB3 -0.20 -0.01 -0.01 -0.04 1.99 1.73 1efeA20 GLU 56 HG2 -0.06 0.01 0.00 -0.04 2.34 2.25 1efeA20 GLU 56 HG3 -0.06 0.13 0.02 -0.04 2.34 2.38 1efeA20 ASN 57 H -0.34 0.32 -0.32 -0.55 8.53 7.65 1efeA20 ASN 57 HA -0.20 0.02 0.32 -0.75 4.76 4.14 1efeA20 ASN 57 HB2 -0.33 -0.01 0.12 -0.04 2.88 2.61 1efeA20 ASN 57 HB3 -0.64 0.16 0.19 -0.04 2.79 2.46 1efeA20 ASN 57 HD21 -0.38 0.00 -0.12 -0.04 7.03 6.50 1efeA20 ASN 57 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.55 1efeA20 TYR 58 H -0.48 0.41 -0.13 -0.55 8.29 7.54 1efeA20 TYR 58 HA -0.08 -0.05 0.38 -0.75 4.56 4.06 1efeA20 TYR 58 HB2 0.06 0.18 0.10 -0.04 3.06 3.35 1efeA20 TYR 58 HB3 0.04 -0.08 0.06 -0.04 2.98 2.96 1efeA20 TYR 58 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.09 1efeA20 TYR 58 HE2 0.09 -0.06 -0.10 -0.04 6.85 6.74 1efeA20 CYS 59 H 0.06 0.36 -0.61 -0.55 8.50 7.76 1efeA20 CYS 59 HA 0.15 0.02 0.55 -0.75 4.58 4.55 1efeA20 CYS 59 HB2 0.09 0.10 0.10 -0.04 2.97 3.21 1efeA20 CYS 59 HB3 0.01 0.03 0.24 -0.04 2.97 3.21 1efeA20 ASN 60 H 0.03 0.37 -0.48 -0.55 8.53 7.90 1efeA20 ASN 60 HA -0.05 0.12 0.27 -0.75 4.76 4.35 1efeA20 ASN 60 HB2 -0.01 -0.06 0.11 -0.04 2.88 2.88 1efeA20 ASN 60 HB3 -0.07 -0.06 0.09 -0.04 2.79 2.71 1efeA20 ASN 60 HD21 -0.07 -0.05 0.00 -0.04 7.03 6.87 1efeA20 ASN 60 HD22 -0.07 -0.08 0.07 -0.04 7.74 7.61