============================================================================= 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 -16.716 -3.892 -5.263 -99.200 -91.000 HIS 5 0.900 -16.726 9.348 -5.197 -99.200 -91.000 HIS 10 0.900 -18.685 5.913 3.132 -99.200 -91.000 TYR 16 0.840 -15.288 3.947 15.589 -99.200 -91.000 PHE 24 1.000 -13.489 8.896 16.124 -99.200 -91.000 PHE 25 1.000 -5.966 12.330 15.323 -99.200 -91.000 TYR 26 0.840 -8.302 12.140 7.662 -99.200 -91.000 TYR 33 0.840 -8.559 28.542 15.402 -99.200 -91.000 TYR 53 0.840 0.402 3.096 2.199 -99.200 -91.000 TYR 58 0.840 -4.067 11.983 5.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1efeA14 PHE 1 HA -0.01 -0.08 0.22 -0.75 4.62 4.00 1efeA14 PHE 1 HB2 -0.01 -0.02 0.05 -0.04 3.15 3.14 1efeA14 PHE 1 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.08 1efeA14 PHE 1 HD2 -0.01 -0.02 -0.10 -0.04 7.28 7.11 1efeA14 PHE 1 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 1efeA14 PHE 1 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.20 1efeA14 VAL 2 H -0.41 0.14 0.13 -0.55 8.24 7.55 1efeA14 VAL 2 HA -0.12 0.21 0.87 -0.75 4.13 4.33 1efeA14 VAL 2 HB -0.12 -0.07 0.02 -0.04 2.12 1.91 1efeA14 VAL 2 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.63 1efeA14 VAL 2 HG23 -0.16 -0.00 -0.03 -0.04 0.95 0.72 1efeA14 ASN 3 H -0.14 0.19 -0.02 -0.55 8.53 8.02 1efeA14 ASN 3 HA -0.18 0.07 0.63 -0.75 4.76 4.53 1efeA14 ASN 3 HB2 -0.25 0.08 -0.33 -0.04 2.88 2.34 1efeA14 ASN 3 HB3 -0.08 -0.02 0.08 -0.04 2.79 2.73 1efeA14 ASN 3 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 1efeA14 ASN 3 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1efeA14 GLN 4 H -0.16 0.10 0.05 -0.55 8.47 7.91 1efeA14 GLN 4 HA -0.11 0.10 0.54 -0.75 4.36 4.12 1efeA14 GLN 4 HB2 -0.34 -0.00 0.04 -0.04 2.15 1.80 1efeA14 GLN 4 HB3 -0.07 0.01 0.11 -0.04 2.02 2.03 1efeA14 GLN 4 HG2 -0.09 0.04 -0.01 -0.04 2.40 2.30 1efeA14 GLN 4 HG3 -0.17 -0.06 -0.01 -0.04 2.39 2.10 1efeA14 GLN 4 HE21 -0.08 0.02 -0.01 -0.04 6.97 6.86 1efeA14 GLN 4 HE22 -0.10 0.00 -0.00 -0.04 7.69 7.55 1efeA14 HIS 5 H 0.12 0.08 0.14 -0.55 8.41 8.21 1efeA14 HIS 5 HA 0.05 0.08 0.42 -0.75 4.63 4.43 1efeA14 HIS 5 HB2 0.03 -0.11 0.07 -0.04 3.26 3.21 1efeA14 HIS 5 HB3 0.02 0.20 -0.08 -0.04 3.20 3.30 1efeA14 HIS 5 HD2 0.01 -0.09 0.07 -0.04 6.97 6.91 1efeA14 HIS 5 HE1 0.02 -0.04 -0.07 -0.04 7.75 7.62 1efeA14 LEU 6 H 0.08 0.17 0.08 -0.55 8.37 8.15 1efeA14 LEU 6 HA -0.14 0.04 0.27 -0.75 4.35 3.76 1efeA14 LEU 6 HB2 -0.05 -0.01 0.22 -0.04 1.64 1.75 1efeA14 LEU 6 HB3 -0.17 -0.02 0.09 -0.04 1.64 1.49 1efeA14 LEU 6 HG -0.05 0.05 0.05 -0.04 1.64 1.64 1efeA14 LEU 6 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.79 1efeA14 LEU 6 HD23 -0.46 0.01 -0.10 -0.04 0.89 0.30 1efeA14 CYS 7 H 0.10 0.43 0.23 -0.55 8.50 8.71 1efeA14 CYS 7 HA -0.01 0.15 0.62 -0.75 4.58 4.59 1efeA14 CYS 7 HB2 0.07 0.07 -0.30 -0.04 2.97 2.76 1efeA14 CYS 7 HB3 0.02 -0.05 -0.03 -0.04 2.97 2.87 1efeA14 GLY 8 H 0.01 0.17 0.11 -0.55 8.43 8.17 1efeA14 GLY 8 HA2 0.01 0.10 0.36 -0.51 4.01 3.96 1efeA14 GLY 8 HA3 0.02 0.04 0.44 -0.51 4.01 4.00 1efeA14 SER 9 H 0.02 0.16 0.25 -0.55 8.46 8.35 1efeA14 SER 9 HA 0.01 0.11 0.51 -0.75 4.49 4.36 1efeA14 SER 9 HB2 0.02 0.00 0.16 -0.04 3.95 4.10 1efeA14 SER 9 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1efeA14 HIS 10 H 0.11 0.21 0.05 -0.55 8.41 8.23 1efeA14 HIS 10 HA -0.04 0.05 0.39 -0.75 4.63 4.28 1efeA14 HIS 10 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.31 1efeA14 HIS 10 HB3 -0.02 0.08 0.19 -0.04 3.20 3.40 1efeA14 HIS 10 HD2 -0.03 0.25 -0.59 -0.04 6.97 6.55 1efeA14 HIS 10 HE1 -0.06 0.02 -0.04 -0.04 7.75 7.63 1efeA14 LEU 11 H -0.01 0.35 -0.57 -0.55 8.37 7.59 1efeA14 LEU 11 HA -0.24 0.03 0.21 -0.75 4.35 3.59 1efeA14 LEU 11 HB2 -0.07 -0.00 -0.62 -0.04 1.64 0.91 1efeA14 LEU 11 HB3 -0.06 0.10 -0.18 -0.04 1.64 1.46 1efeA14 LEU 11 HG -0.23 -0.03 -0.08 -0.04 1.64 1.26 1efeA14 LEU 11 HD13 -0.10 0.06 0.00 -0.04 0.93 0.85 1efeA14 LEU 11 HD23 -0.12 0.01 -0.30 -0.04 0.89 0.44 1efeA14 VAL 12 H -0.06 0.24 -0.37 -0.55 8.24 7.50 1efeA14 VAL 12 HA -0.07 0.06 0.35 -0.75 4.13 3.72 1efeA14 VAL 12 HB -0.03 0.13 0.13 -0.04 2.12 2.32 1efeA14 VAL 12 HG13 0.01 0.00 -0.08 -0.04 0.97 0.85 1efeA14 VAL 12 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1efeA14 GLU 13 H -0.07 0.37 -0.20 -0.55 8.60 8.15 1efeA14 GLU 13 HA -0.11 0.02 0.37 -0.75 4.29 3.82 1efeA14 GLU 13 HB2 0.00 0.12 0.17 -0.04 2.09 2.34 1efeA14 GLU 13 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 1efeA14 GLU 13 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.25 1efeA14 GLU 13 HG3 -0.02 0.13 0.08 -0.04 2.34 2.49 1efeA14 ALA 14 H -0.23 0.54 -0.22 -0.55 8.40 7.94 1efeA14 ALA 14 HA -0.13 0.01 0.38 -0.75 4.34 3.85 1efeA14 ALA 14 HB3 -0.31 0.03 0.05 -0.04 1.41 1.14 1efeA14 LEU 15 H -0.19 0.50 -0.22 -0.55 8.37 7.91 1efeA14 LEU 15 HA -0.18 0.00 0.35 -0.75 4.35 3.76 1efeA14 LEU 15 HB2 -0.14 0.17 0.16 -0.04 1.64 1.78 1efeA14 LEU 15 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.41 1efeA14 LEU 15 HG -0.32 0.15 0.07 -0.04 1.64 1.50 1efeA14 LEU 15 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 1efeA14 LEU 15 HD23 -0.85 -0.03 -0.03 -0.04 0.89 -0.06 1efeA14 TYR 16 H -0.16 0.45 -0.18 -0.55 8.29 7.84 1efeA14 TYR 16 HA -0.57 -0.02 0.40 -0.75 4.56 3.62 1efeA14 TYR 16 HB2 -0.66 0.03 0.12 -0.04 3.06 2.50 1efeA14 TYR 16 HB3 -0.29 0.11 0.16 -0.04 2.98 2.93 1efeA14 TYR 16 HD2 -0.69 0.02 -0.13 -0.04 7.15 6.31 1efeA14 TYR 16 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 1efeA14 LEU 17 H 0.01 0.43 -0.14 -0.55 8.37 8.13 1efeA14 LEU 17 HA 0.02 -0.00 0.37 -0.75 4.35 3.99 1efeA14 LEU 17 HB2 -0.04 0.09 0.18 -0.04 1.64 1.83 1efeA14 LEU 17 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1efeA14 LEU 17 HG 0.06 0.08 0.12 -0.04 1.64 1.87 1efeA14 LEU 17 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.77 1efeA14 LEU 17 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1efeA14 VAL 18 H -0.09 0.57 -0.16 -0.55 8.24 8.02 1efeA14 VAL 18 HA -0.05 0.00 0.40 -0.75 4.13 3.73 1efeA14 VAL 18 HB -0.08 0.06 0.09 -0.04 2.12 2.16 1efeA14 VAL 18 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.67 1efeA14 VAL 18 HG23 -0.06 -0.03 -0.00 -0.04 0.95 0.82 1efeA14 CYS 19 H -0.12 0.54 -0.12 -0.55 8.50 8.25 1efeA14 CYS 19 HA -0.06 0.03 0.40 -0.75 4.58 4.20 1efeA14 CYS 19 HB2 -0.15 0.14 0.24 -0.04 2.97 3.16 1efeA14 CYS 19 HB3 -0.04 -0.09 0.01 -0.04 2.97 2.81 1efeA14 GLY 20 H -0.23 0.50 -0.14 -0.55 8.43 8.02 1efeA14 GLY 20 HA2 -0.20 -0.03 0.30 -0.51 4.01 3.56 1efeA14 GLY 20 HA3 -0.09 0.04 0.31 -0.51 4.01 3.76 1efeA14 GLU 21 H -0.18 0.11 -0.20 -0.55 8.60 7.78 1efeA14 GLU 21 HA -0.02 0.14 0.69 -0.75 4.29 4.35 1efeA14 GLU 21 HB2 -0.01 0.27 -0.32 -0.04 2.09 1.99 1efeA14 GLU 21 HB3 0.02 -0.09 -0.22 -0.04 1.99 1.66 1efeA14 GLU 21 HG2 0.04 0.06 -0.12 -0.04 2.34 2.28 1efeA14 GLU 21 HG3 0.04 -0.09 -0.21 -0.04 2.34 2.03 1efeA14 ARG 22 H 0.02 0.21 0.03 -0.55 8.46 8.17 1efeA14 ARG 22 HA 0.11 0.09 0.58 -0.75 4.34 4.37 1efeA14 ARG 22 HB2 0.05 0.00 0.10 -0.04 1.90 2.00 1efeA14 ARG 22 HB3 0.04 0.02 0.22 -0.04 1.80 2.04 1efeA14 ARG 22 HG2 0.04 0.02 0.10 -0.04 1.67 1.79 1efeA14 ARG 22 HG3 0.08 -0.00 0.05 -0.04 1.67 1.76 1efeA14 ARG 22 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 1efeA14 ARG 22 HD3 0.04 -0.00 0.03 -0.04 3.22 3.25 1efeA14 GLY 23 H 0.14 0.35 -0.17 -0.55 8.43 8.21 1efeA14 GLY 23 HA2 -0.05 0.04 0.27 -0.51 4.01 3.76 1efeA14 GLY 23 HA3 0.05 0.09 0.47 -0.51 4.01 4.11 1efeA14 PHE 24 H 0.07 0.04 0.16 -0.55 8.34 8.05 1efeA14 PHE 24 HA -0.05 0.11 0.53 -0.75 4.62 4.45 1efeA14 PHE 24 HB2 -0.08 -0.00 -0.00 -0.04 3.15 3.03 1efeA14 PHE 24 HB3 -0.11 0.04 0.12 -0.04 3.06 3.08 1efeA14 PHE 24 HD2 0.02 0.04 -0.11 -0.04 7.28 7.20 1efeA14 PHE 24 HE2 0.19 0.00 -0.03 -0.04 7.38 7.51 1efeA14 PHE 24 HZ 0.13 -0.01 -0.02 -0.04 7.32 7.38 1efeA14 PHE 25 H -0.36 0.00 0.16 -0.55 8.34 7.59 1efeA14 PHE 25 HA 0.04 0.10 0.53 -0.75 4.62 4.54 1efeA14 PHE 25 HB2 -0.01 -0.01 -0.08 -0.04 3.15 3.02 1efeA14 PHE 25 HB3 -0.07 0.16 -0.27 -0.04 3.06 2.83 1efeA14 PHE 25 HD2 -0.01 0.14 -0.21 -0.04 7.28 7.16 1efeA14 PHE 25 HE2 -0.01 0.12 0.08 -0.04 7.38 7.54 1efeA14 PHE 25 HZ 0.00 0.07 0.06 -0.04 7.32 7.41 1efeA14 TYR 26 H -1.35 0.06 0.15 -0.55 8.29 6.60 1efeA14 TYR 26 HA -0.27 0.09 0.29 -0.75 4.56 3.92 1efeA14 TYR 26 HB2 -0.13 -0.07 -0.13 -0.04 3.06 2.68 1efeA14 TYR 26 HB3 -0.04 0.19 0.07 -0.04 2.98 3.17 1efeA14 TYR 26 HD2 -0.09 0.03 0.03 -0.04 7.15 7.09 1efeA14 TYR 26 HE2 -0.15 -0.05 -0.01 -0.04 6.85 6.60 1efeA14 THR 27 H 0.22 0.24 0.09 -0.55 8.28 8.28 1efeA14 THR 27 HA -0.02 0.08 0.74 -0.75 4.39 4.43 1efeA14 THR 27 HB 0.06 0.00 0.01 -0.04 4.32 4.35 1efeA14 THR 27 HG23 0.20 -0.00 -0.41 -0.04 1.22 0.97 1efeA14 PRO 28 HA 0.02 0.17 0.48 -0.51 4.44 4.61 1efeA14 PRO 28 HB2 0.00 -0.18 0.19 -0.04 2.28 2.25 1efeA14 PRO 28 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1efeA14 PRO 28 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 1efeA14 PRO 28 HG3 -0.01 0.04 0.10 -0.04 2.03 2.11 1efeA14 PRO 28 HD2 -0.00 0.15 0.14 -0.04 3.68 3.92 1efeA14 PRO 28 HD3 -0.04 0.12 0.19 -0.04 3.65 3.87 1efeA14 LYS 29 H 0.00 0.07 0.14 -0.55 8.42 8.08 1efeA14 LYS 29 HA -0.02 0.16 0.39 -0.75 4.32 4.09 1efeA14 LYS 29 HB2 -0.00 0.03 0.11 -0.04 1.87 1.96 1efeA14 LYS 29 HB3 -0.01 -0.13 0.07 -0.04 1.79 1.68 1efeA14 LYS 29 HG2 -0.02 0.05 -0.33 -0.04 1.46 1.12 1efeA14 LYS 29 HG3 -0.02 0.06 0.01 -0.04 1.46 1.46 1efeA14 LYS 29 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1efeA14 LYS 29 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.51 1efeA14 LYS 29 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 1efeA14 LYS 29 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1efeA14 THR 30 H -0.02 -0.08 -0.19 -0.55 8.28 7.45 1efeA14 THR 30 HA -0.04 -0.12 0.25 -0.75 4.39 3.72 1efeA14 THR 30 HB -0.08 0.33 -0.00 -0.04 4.32 4.53 1efeA14 THR 30 HG23 -0.15 -0.02 -0.15 -0.04 1.22 0.85 1efeA14 ARG 31 H -0.02 0.00 0.01 -0.55 8.46 7.90 1efeA14 ARG 31 HA -0.02 0.16 0.39 -0.75 4.34 4.11 1efeA14 ARG 31 HB2 0.00 -0.11 0.10 -0.04 1.90 1.86 1efeA14 ARG 31 HB3 0.00 0.05 0.01 -0.04 1.80 1.81 1efeA14 ARG 31 HG2 -0.01 0.08 -0.02 -0.04 1.67 1.68 1efeA14 ARG 31 HG3 -0.01 -0.11 -0.04 -0.04 1.67 1.48 1efeA14 ARG 31 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 1efeA14 ARG 31 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1efeA14 ARG 32 H -0.01 -0.10 -0.21 -0.55 8.46 7.59 1efeA14 ARG 32 HA 0.02 0.26 0.71 -0.75 4.34 4.57 1efeA14 ARG 32 HB2 0.12 0.02 0.05 -0.04 1.90 2.06 1efeA14 ARG 32 HB3 0.05 0.12 -0.04 -0.04 1.80 1.89 1efeA14 ARG 32 HG2 0.03 -0.00 -0.21 -0.04 1.67 1.45 1efeA14 ARG 32 HG3 0.04 -0.12 0.04 -0.04 1.67 1.59 1efeA14 ARG 32 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 1efeA14 ARG 32 HD3 0.04 0.06 -0.03 -0.04 3.22 3.24 1efeA14 TYR 33 H 0.12 0.11 0.00 -0.55 8.29 7.97 1efeA14 TYR 33 HA 0.00 0.24 0.67 -0.75 4.56 4.72 1efeA14 TYR 33 HB2 0.00 -0.04 -0.08 -0.04 3.06 2.90 1efeA14 TYR 33 HB3 0.00 -0.07 0.10 -0.04 2.98 2.97 1efeA14 TYR 33 HD2 0.00 -0.07 -0.16 -0.04 7.15 6.87 1efeA14 TYR 33 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1efeA14 PRO 34 HA 0.05 0.12 0.59 -0.51 4.44 4.69 1efeA14 PRO 34 HB2 0.02 0.08 0.25 -0.04 2.28 2.59 1efeA14 PRO 34 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1efeA14 PRO 34 HG2 -0.01 0.08 0.06 -0.04 2.03 2.12 1efeA14 PRO 34 HG3 -0.02 -0.04 0.05 -0.04 2.03 1.98 1efeA14 PRO 34 HD2 -0.07 0.19 -0.00 -0.04 3.68 3.76 1efeA14 PRO 34 HD3 -0.08 0.08 -0.10 -0.04 3.65 3.51 1efeA14 GLY 35 H 0.11 0.44 -0.32 -0.55 8.43 8.12 1efeA14 GLY 35 HA2 0.07 0.17 0.50 -0.51 4.01 4.24 1efeA14 GLY 35 HA3 0.09 0.02 0.22 -0.51 4.01 3.83 1efeA14 ASP 36 H 0.04 0.05 -0.60 -0.55 8.40 7.35 1efeA14 ASP 36 HA 0.02 0.05 0.51 -0.75 4.63 4.46 1efeA14 ASP 36 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 1efeA14 ASP 36 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1efeA14 VAL 37 H 0.02 0.17 0.15 -0.55 8.24 8.03 1efeA14 VAL 37 HA 0.01 0.00 0.38 -0.75 4.13 3.77 1efeA14 VAL 37 HB 0.01 0.17 -0.13 -0.04 2.12 2.14 1efeA14 VAL 37 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1efeA14 VAL 37 HG23 0.01 0.00 -0.04 -0.04 0.95 0.89 1efeA14 LYS 38 H 0.02 0.34 0.39 -0.55 8.42 8.62 1efeA14 LYS 38 HA 0.02 0.17 0.66 -0.75 4.32 4.41 1efeA14 LYS 38 HB2 0.01 0.00 -0.02 -0.04 1.87 1.83 1efeA14 LYS 38 HB3 0.01 -0.22 0.12 -0.04 1.79 1.66 1efeA14 LYS 38 HG2 0.01 0.09 0.00 -0.04 1.46 1.53 1efeA14 LYS 38 HG3 0.01 -0.04 -0.71 -0.04 1.46 0.68 1efeA14 LYS 38 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1efeA14 LYS 38 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 1efeA14 LYS 38 HE2 0.01 0.07 -0.06 -0.04 2.99 2.97 1efeA14 LYS 38 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 1efeA14 ARG 39 H 0.02 0.10 0.16 -0.55 8.46 8.19 1efeA14 ARG 39 HA 0.02 0.22 0.52 -0.75 4.34 4.34 1efeA14 ARG 39 HB2 0.02 -0.20 0.22 -0.04 1.90 1.90 1efeA14 ARG 39 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 1efeA14 ARG 39 HG2 0.02 0.11 0.09 -0.04 1.67 1.85 1efeA14 ARG 39 HG3 0.03 -0.01 0.11 -0.04 1.67 1.75 1efeA14 ARG 39 HD2 0.04 0.03 0.08 -0.04 3.22 3.33 1efeA14 ARG 39 HD3 0.04 0.09 0.05 -0.04 3.22 3.36 1efeA14 GLY 40 H 0.02 -0.02 -0.10 -0.55 8.43 7.78 1efeA14 GLY 40 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1efeA14 GLY 40 HA3 0.02 0.34 0.81 -0.51 4.01 4.66 1efeA14 ILE 41 H 0.01 0.26 -0.38 -0.55 8.25 7.59 1efeA14 ILE 41 HA 0.02 0.13 0.39 -0.75 4.18 3.96 1efeA14 ILE 41 HB 0.01 -0.06 0.10 -0.04 1.89 1.90 1efeA14 ILE 41 HG12 -0.02 0.04 0.01 -0.04 1.49 1.48 1efeA14 ILE 41 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 1efeA14 ILE 41 HG23 -0.08 0.03 -0.10 -0.04 0.93 0.74 1efeA14 ILE 41 HD13 -0.16 0.03 -0.01 -0.04 0.88 0.69 1efeA14 VAL 42 H 0.02 0.06 -0.07 -0.55 8.24 7.70 1efeA14 VAL 42 HA -0.01 0.17 0.41 -0.75 4.13 3.94 1efeA14 VAL 42 HB 0.01 -0.15 0.12 -0.04 2.12 2.06 1efeA14 VAL 42 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.93 1efeA14 VAL 42 HG23 0.01 0.03 0.06 -0.04 0.95 1.01 1efeA14 GLU 43 H 0.01 -0.08 -0.36 -0.55 8.60 7.63 1efeA14 GLU 43 HA -0.00 0.06 0.37 -0.75 4.29 3.96 1efeA14 GLU 43 HB2 0.01 0.12 0.12 -0.04 2.09 2.30 1efeA14 GLU 43 HB3 0.01 0.07 0.01 -0.04 1.99 2.03 1efeA14 GLU 43 HG2 0.01 -0.19 0.03 -0.04 2.34 2.14 1efeA14 GLU 43 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 1efeA14 GLN 44 H 0.02 0.47 -0.23 -0.55 8.47 8.18 1efeA14 GLN 44 HA 0.02 0.02 0.43 -0.75 4.36 4.07 1efeA14 GLN 44 HB2 0.03 0.14 0.23 -0.04 2.15 2.51 1efeA14 GLN 44 HB3 0.04 -0.03 0.02 -0.04 2.02 2.01 1efeA14 GLN 44 HG2 0.02 0.05 0.07 -0.04 2.40 2.51 1efeA14 GLN 44 HG3 0.04 -0.05 -0.02 -0.04 2.39 2.32 1efeA14 GLN 44 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 1efeA14 GLN 44 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1efeA14 CYS 45 H 0.02 0.41 -0.12 -0.55 8.50 8.27 1efeA14 CYS 45 HA 0.06 0.23 0.57 -0.75 4.58 4.68 1efeA14 CYS 45 HB2 -0.00 0.09 0.19 -0.04 2.97 3.21 1efeA14 CYS 45 HB3 0.02 -0.10 0.15 -0.04 2.97 2.99 1efeA14 CYS 46 H 0.01 0.30 -0.38 -0.55 8.50 7.88 1efeA14 CYS 46 HA -0.02 -0.05 0.31 -0.75 4.58 4.07 1efeA14 CYS 46 HB2 -0.01 0.10 0.22 -0.04 2.97 3.23 1efeA14 CYS 46 HB3 -0.04 -0.01 -0.03 -0.04 2.97 2.84 1efeA14 THR 47 H -0.02 0.35 -0.18 -0.55 8.28 7.88 1efeA14 THR 47 HA -0.08 0.00 0.47 -0.75 4.39 4.03 1efeA14 THR 47 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 1efeA14 THR 47 HG23 -0.02 0.04 0.03 -0.04 1.22 1.24 1efeA14 SER 48 H 0.03 0.49 -0.10 -0.55 8.46 8.34 1efeA14 SER 48 HA 0.11 0.12 0.78 -0.75 4.49 4.75 1efeA14 SER 48 HB2 0.06 0.01 -0.07 -0.04 3.95 3.91 1efeA14 SER 48 HB3 0.06 -0.04 0.02 -0.04 3.93 3.94 1efeA14 ILE 49 H 0.14 0.10 0.09 -0.55 8.25 8.03 1efeA14 ILE 49 HA 0.12 0.04 0.58 -0.75 4.18 4.18 1efeA14 ILE 49 HB 0.04 -0.04 0.15 -0.04 1.89 1.99 1efeA14 ILE 49 HG12 -0.31 0.01 -0.07 -0.04 1.49 1.08 1efeA14 ILE 49 HG13 0.09 -0.03 0.01 -0.04 1.21 1.24 1efeA14 ILE 49 HG23 -0.01 0.03 -0.07 -0.04 0.93 0.83 1efeA14 ILE 49 HD13 -0.14 0.01 -0.01 -0.04 0.88 0.70 1efeA14 CYS 50 H 0.06 0.10 0.25 -0.55 8.50 8.36 1efeA14 CYS 50 HA 0.07 0.06 0.48 -0.75 4.58 4.44 1efeA14 CYS 50 HB2 0.04 -0.02 0.14 -0.04 2.97 3.09 1efeA14 CYS 50 HB3 0.10 -0.01 0.04 -0.04 2.97 3.05 1efeA14 SER 51 H 0.09 0.09 0.16 -0.55 8.46 8.25 1efeA14 SER 51 HA 0.06 0.16 0.53 -0.75 4.49 4.49 1efeA14 SER 51 HB2 0.08 0.00 0.12 -0.04 3.95 4.11 1efeA14 SER 51 HB3 0.07 0.13 0.14 -0.04 3.93 4.23 1efeA14 LEU 52 H 0.07 0.22 0.18 -0.55 8.37 8.29 1efeA14 LEU 52 HA 0.04 0.11 0.38 -0.75 4.35 4.13 1efeA14 LEU 52 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 1efeA14 LEU 52 HB3 0.07 -0.04 0.13 -0.04 1.64 1.76 1efeA14 LEU 52 HG 0.03 -0.01 -0.20 -0.04 1.64 1.43 1efeA14 LEU 52 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1efeA14 LEU 52 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1efeA14 TYR 53 H 0.19 0.07 -0.14 -0.55 8.29 7.86 1efeA14 TYR 53 HA 0.01 0.13 0.36 -0.75 4.56 4.30 1efeA14 TYR 53 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 1efeA14 TYR 53 HB3 0.01 -0.07 0.05 -0.04 2.98 2.93 1efeA14 TYR 53 HD2 -0.01 -0.01 -0.14 -0.04 7.15 6.95 1efeA14 TYR 53 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1efeA14 GLN 54 H 0.19 0.07 -0.34 -0.55 8.47 7.85 1efeA14 GLN 54 HA -0.02 0.09 0.42 -0.75 4.36 4.09 1efeA14 GLN 54 HB2 0.18 0.08 0.12 -0.04 2.15 2.49 1efeA14 GLN 54 HB3 0.21 0.03 0.01 -0.04 2.02 2.22 1efeA14 GLN 54 HG2 0.13 0.06 0.00 -0.04 2.40 2.55 1efeA14 GLN 54 HG3 0.21 -0.09 0.01 -0.04 2.39 2.48 1efeA14 GLN 54 HE21 0.09 -0.01 0.02 -0.04 6.97 7.03 1efeA14 GLN 54 HE22 0.08 0.05 0.02 -0.04 7.69 7.79 1efeA14 LEU 55 H 0.13 0.38 -0.19 -0.55 8.37 8.15 1efeA14 LEU 55 HA 0.48 -0.00 0.34 -0.75 4.35 4.41 1efeA14 LEU 55 HB2 0.05 0.12 0.16 -0.04 1.64 1.93 1efeA14 LEU 55 HB3 0.03 0.00 -0.04 -0.04 1.64 1.60 1efeA14 LEU 55 HG 0.11 0.05 -0.04 -0.04 1.64 1.72 1efeA14 LEU 55 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.71 1efeA14 LEU 55 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 1efeA14 GLU 56 H 0.00 0.53 -0.20 -0.55 8.60 8.39 1efeA14 GLU 56 HA -0.02 0.08 0.31 -0.75 4.29 3.90 1efeA14 GLU 56 HB2 -0.17 0.09 0.14 -0.04 2.09 2.10 1efeA14 GLU 56 HB3 -0.11 0.01 -0.01 -0.04 1.99 1.84 1efeA14 GLU 56 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 1efeA14 GLU 56 HG3 -0.02 0.12 0.08 -0.04 2.34 2.47 1efeA14 ASN 57 H -0.18 0.35 -0.31 -0.55 8.53 7.84 1efeA14 ASN 57 HA -0.18 0.04 0.39 -0.75 4.76 4.26 1efeA14 ASN 57 HB2 -0.35 0.05 0.15 -0.04 2.88 2.68 1efeA14 ASN 57 HB3 -0.37 0.10 0.14 -0.04 2.79 2.61 1efeA14 ASN 57 HD21 -0.15 -0.04 -0.00 -0.04 7.03 6.80 1efeA14 ASN 57 HD22 -0.12 -0.02 -0.01 -0.04 7.74 7.54 1efeA14 TYR 58 H -0.04 0.42 -0.23 -0.55 8.29 7.89 1efeA14 TYR 58 HA -0.13 -0.00 0.35 -0.75 4.56 4.03 1efeA14 TYR 58 HB2 0.14 0.24 0.17 -0.04 3.06 3.58 1efeA14 TYR 58 HB3 -0.59 -0.09 -0.03 -0.04 2.98 2.23 1efeA14 TYR 58 HD2 -0.04 0.03 -0.08 -0.04 7.15 7.01 1efeA14 TYR 58 HE2 0.01 -0.07 -0.10 -0.04 6.85 6.65 1efeA14 CYS 59 H 0.07 0.36 -0.31 -0.55 8.50 8.08 1efeA14 CYS 59 HA -0.24 -0.03 0.61 -0.75 4.58 4.17 1efeA14 CYS 59 HB2 0.01 -0.06 0.06 -0.04 2.97 2.94 1efeA14 CYS 59 HB3 -0.03 0.17 0.01 -0.04 2.97 3.09 1efeA14 ASN 60 H -0.04 0.27 -0.40 -0.55 8.53 7.82 1efeA14 ASN 60 HA -0.01 0.05 0.28 -0.75 4.76 4.32 1efeA14 ASN 60 HB2 -0.08 0.11 0.21 -0.04 2.88 3.08 1efeA14 ASN 60 HB3 -0.05 -0.09 0.07 -0.04 2.79 2.68 1efeA14 ASN 60 HD21 -0.16 -0.10 -0.17 -0.04 7.03 6.56 1efeA14 ASN 60 HD22 -0.13 -0.08 -0.19 -0.04 7.74 7.30