============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 3 0.840 -5.286 4.552 31.781 -99.200 -91.000 PHE 14 1.000 19.016 5.949 39.122 -99.200 -91.000 TRP 18 1.040 28.782 3.016 24.575 -99.200 -91.000 TRP6 18 1.020 27.926 3.425 22.414 -99.200 -91.000 PHE 23 1.000 9.130 -3.389 23.205 -99.200 -91.000 PHE 31 1.000 -2.904 -19.158 31.619 -99.200 -91.000 HIS 34 0.900 2.141 -10.728 28.756 -99.200 -91.000 TRP 39 1.040 10.542 -0.346 19.977 -99.200 -91.000 TRP6 39 1.020 12.207 -1.933 20.270 -99.200 -91.000 TYR 40 0.840 10.319 6.773 15.929 -99.200 -91.000 PHE 41 1.000 15.614 4.343 21.191 -99.200 -91.000 HIS 42 0.900 15.814 10.699 17.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lodH1 THR 2 HA -0.06 -0.07 0.21 -0.75 4.39 3.71 1lodH1 THR 2 HB -0.11 0.01 0.00 -0.04 4.32 4.18 1lodH1 THR 2 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1lodH1 SER 3 H -0.21 0.12 0.14 -0.55 8.46 7.96 1lodH1 SER 3 HA -0.01 0.23 0.93 -0.75 4.49 4.88 1lodH1 SER 3 HB2 -0.08 -0.05 -0.01 -0.04 3.95 3.76 1lodH1 SER 3 HB3 -0.02 0.03 0.03 -0.04 3.93 3.94 1lodH1 TYR 4 H 0.14 0.35 0.26 -0.55 8.29 8.49 1lodH1 TYR 4 HA 0.01 0.13 0.77 -0.75 4.56 4.72 1lodH1 TYR 4 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1lodH1 TYR 4 HB3 0.01 0.02 0.05 -0.04 2.98 3.02 1lodH1 TYR 4 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 1lodH1 TYR 4 HE2 0.00 0.04 -0.11 -0.04 6.85 6.75 1lodH1 THR 5 H 0.10 0.32 0.22 -0.55 8.28 8.37 1lodH1 THR 5 HA 0.07 0.17 0.80 -0.75 4.39 4.67 1lodH1 THR 5 HB 0.03 -0.01 -0.04 -0.04 4.32 4.26 1lodH1 THR 5 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.15 1lodH1 LEU 6 H 0.05 0.32 0.06 -0.55 8.37 8.25 1lodH1 LEU 6 HA 0.03 0.06 0.54 -0.75 4.35 4.23 1lodH1 LEU 6 HB2 0.05 0.10 -0.16 -0.04 1.64 1.58 1lodH1 LEU 6 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 1lodH1 LEU 6 HG 0.02 0.01 -0.15 -0.04 1.64 1.49 1lodH1 LEU 6 HD13 0.02 0.00 0.06 -0.04 0.93 0.97 1lodH1 LEU 6 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1lodH1 ASN 7 H 0.03 0.22 0.18 -0.55 8.53 8.41 1lodH1 ASN 7 HA 0.03 0.13 0.71 -0.75 4.76 4.88 1lodH1 ASN 7 HB2 0.02 -0.04 0.03 -0.04 2.88 2.86 1lodH1 ASN 7 HB3 0.02 0.00 0.02 -0.04 2.79 2.79 1lodH1 ASN 7 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 1lodH1 ASN 7 HD22 0.02 -0.01 -0.11 -0.04 7.74 7.60 1lodH1 GLU 8 H 0.03 0.37 0.20 -0.55 8.60 8.65 1lodH1 GLU 8 HA 0.02 0.07 0.24 -0.75 4.29 3.86 1lodH1 GLU 8 HB2 0.02 0.13 -0.17 -0.04 2.09 2.04 1lodH1 GLU 8 HB3 0.02 -0.03 -0.13 -0.04 1.99 1.81 1lodH1 GLU 8 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1lodH1 GLU 8 HG3 0.02 0.09 -0.07 -0.04 2.34 2.34 1lodH1 VAL 9 H 0.03 0.21 0.10 -0.55 8.24 8.03 1lodH1 VAL 9 HA 0.03 0.12 0.78 -0.75 4.13 4.31 1lodH1 VAL 9 HB 0.03 -0.00 0.18 -0.04 2.12 2.29 1lodH1 VAL 9 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 1lodH1 VAL 9 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 1lodH1 VAL 10 H 0.06 0.27 0.06 -0.55 8.24 8.07 1lodH1 VAL 10 HA 0.17 0.22 0.50 -0.75 4.13 4.26 1lodH1 VAL 10 HB 0.09 0.07 0.06 -0.04 2.12 2.31 1lodH1 VAL 10 HG13 0.05 -0.00 -0.25 -0.04 0.97 0.73 1lodH1 VAL 10 HG23 0.20 -0.01 -0.11 -0.04 0.95 0.99 1lodH1 PRO 11 HA -0.01 0.09 0.68 -0.51 4.44 4.69 1lodH1 PRO 11 HB2 -0.12 -0.01 0.13 -0.04 2.28 2.24 1lodH1 PRO 11 HB3 -0.02 0.06 0.08 -0.04 2.02 2.09 1lodH1 PRO 11 HG2 -0.21 0.01 0.11 -0.04 2.03 1.90 1lodH1 PRO 11 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 1lodH1 PRO 11 HD2 0.30 0.16 0.10 -0.04 3.68 4.19 1lodH1 PRO 11 HD3 0.09 0.14 -0.11 -0.04 3.65 3.73 1lodH1 LEU 12 H 0.04 0.40 0.09 -0.55 8.37 8.35 1lodH1 LEU 12 HA 0.16 0.03 0.28 -0.75 4.35 4.07 1lodH1 LEU 12 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 1lodH1 LEU 12 HB3 0.04 0.05 0.04 -0.04 1.64 1.73 1lodH1 LEU 12 HG 0.07 0.09 0.12 -0.04 1.64 1.87 1lodH1 LEU 12 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1lodH1 LEU 12 HD23 0.12 -0.00 0.01 -0.04 0.89 0.98 1lodH1 LYS 13 H -0.08 0.05 -0.29 -0.55 8.42 7.54 1lodH1 LYS 13 HA -0.07 0.13 0.17 -0.75 4.32 3.79 1lodH1 LYS 13 HB2 -0.08 0.04 0.02 -0.04 1.87 1.81 1lodH1 LYS 13 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.72 1lodH1 LYS 13 HG2 -0.09 -0.13 -0.05 -0.04 1.46 1.14 1lodH1 LYS 13 HG3 -0.14 0.10 -0.18 -0.04 1.46 1.19 1lodH1 LYS 13 HD2 -0.07 0.03 -0.06 -0.04 1.69 1.54 1lodH1 LYS 13 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.56 1lodH1 LYS 13 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1lodH1 LYS 13 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1lodH1 GLU 14 H -0.38 0.41 -0.45 -0.55 8.60 7.63 1lodH1 GLU 14 HA -0.25 0.10 0.67 -0.75 4.29 4.06 1lodH1 GLU 14 HB2 -1.50 0.07 0.04 -0.04 2.09 0.66 1lodH1 GLU 14 HB3 -0.55 -0.04 0.04 -0.04 1.99 1.40 1lodH1 GLU 14 HG2 -0.31 -0.03 0.04 -0.04 2.34 2.00 1lodH1 GLU 14 HG3 -0.29 -0.04 0.03 -0.04 2.34 2.00 1lodH1 PHE 15 H -0.35 0.33 -0.01 -0.55 8.34 7.75 1lodH1 PHE 15 HA 0.00 0.13 0.80 -0.75 4.62 4.80 1lodH1 PHE 15 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 1lodH1 PHE 15 HB3 0.00 -0.04 0.03 -0.04 3.06 3.02 1lodH1 PHE 15 HD2 0.00 0.02 -0.16 -0.04 7.28 7.11 1lodH1 PHE 15 HE2 0.00 -0.06 -0.11 -0.04 7.38 7.18 1lodH1 PHE 15 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1lodH1 VAL 16 H 0.06 0.43 0.14 -0.55 8.24 8.32 1lodH1 VAL 16 HA 0.07 0.15 0.60 -0.75 4.13 4.19 1lodH1 VAL 16 HB 0.05 0.06 0.02 -0.04 2.12 2.20 1lodH1 VAL 16 HG13 0.10 -0.03 -0.06 -0.04 0.97 0.93 1lodH1 VAL 16 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 1lodH1 PRO 17 HA 0.03 0.10 0.52 -0.51 4.44 4.58 1lodH1 PRO 17 HB2 0.10 0.09 0.04 -0.04 2.28 2.47 1lodH1 PRO 17 HB3 0.06 -0.02 0.15 -0.04 2.02 2.17 1lodH1 PRO 17 HG2 0.06 0.05 0.10 -0.04 2.03 2.20 1lodH1 PRO 17 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 1lodH1 PRO 17 HD2 0.05 0.07 0.10 -0.04 3.68 3.86 1lodH1 PRO 17 HD3 0.05 0.13 0.22 -0.04 3.65 4.01 1lodH1 GLU 18 H 0.05 0.09 0.13 -0.55 8.60 8.33 1lodH1 GLU 18 HA -0.10 0.09 0.31 -0.75 4.29 3.84 1lodH1 GLU 18 HB2 0.11 -0.05 0.10 -0.04 2.09 2.21 1lodH1 GLU 18 HB3 -0.20 0.00 0.01 -0.04 1.99 1.76 1lodH1 GLU 18 HG2 -0.05 0.03 0.05 -0.04 2.34 2.32 1lodH1 GLU 18 HG3 0.01 -0.01 0.11 -0.04 2.34 2.41 1lodH1 TRP 19 H 0.25 0.08 -0.11 -0.55 7.97 7.64 1lodH1 TRP 19 HA -0.01 0.14 0.78 -0.75 4.62 4.78 1lodH1 TRP 19 HB2 -0.01 -0.05 0.05 -0.04 3.23 3.18 1lodH1 TRP 19 HB3 -0.01 0.05 -0.07 -0.04 3.23 3.16 1lodH1 TRP 19 HD1 -0.01 -0.05 -0.06 -0.04 7.22 7.06 1lodH1 TRP 19 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.10 1lodH1 TRP 19 HE3 -0.02 0.04 0.03 -0.04 7.59 7.61 1lodH1 TRP 19 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.35 1lodH1 TRP 19 HZ3 -0.02 -0.01 0.00 -0.04 7.13 7.07 1lodH1 TRP 19 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.11 1lodH1 VAL 20 H 0.18 0.22 0.11 -0.55 8.24 8.21 1lodH1 VAL 20 HA 0.09 0.17 0.83 -0.75 4.13 4.47 1lodH1 VAL 20 HB 0.03 0.10 0.04 -0.04 2.12 2.24 1lodH1 VAL 20 HG13 0.04 0.01 -0.30 -0.04 0.97 0.68 1lodH1 VAL 20 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1lodH1 ARG 21 H 0.03 0.20 0.16 -0.55 8.46 8.29 1lodH1 ARG 21 HA -0.01 0.19 0.74 -0.75 4.34 4.50 1lodH1 ARG 21 HB2 0.01 -0.02 0.05 -0.04 1.90 1.89 1lodH1 ARG 21 HB3 -0.01 0.08 0.03 -0.04 1.80 1.87 1lodH1 ARG 21 HG2 0.01 0.11 0.09 -0.04 1.67 1.85 1lodH1 ARG 21 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.53 1lodH1 ARG 21 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1lodH1 ARG 21 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 1lodH1 ILE 22 H -0.08 0.20 0.13 -0.55 8.25 7.95 1lodH1 ILE 22 HA -0.05 0.18 0.81 -0.75 4.18 4.37 1lodH1 ILE 22 HB -0.08 0.04 0.03 -0.04 1.89 1.83 1lodH1 ILE 22 HG12 -0.43 -0.01 -0.03 -0.04 1.49 0.99 1lodH1 ILE 22 HG13 -0.18 -0.01 0.05 -0.04 1.21 1.02 1lodH1 ILE 22 HG23 -0.14 0.00 -0.17 -0.04 0.93 0.59 1lodH1 ILE 22 HD13 -1.06 0.00 -0.09 -0.04 0.88 -0.30 1lodH1 GLY 23 H -0.14 0.33 0.18 -0.55 8.43 8.26 1lodH1 GLY 23 HA2 -0.24 0.06 0.28 -0.51 4.01 3.60 1lodH1 GLY 23 HA3 -0.09 0.09 0.44 -0.51 4.01 3.94 1lodH1 PHE 24 H -0.09 0.23 0.17 -0.55 8.34 8.10 1lodH1 PHE 24 HA -0.16 0.21 1.00 -0.75 4.62 4.91 1lodH1 PHE 24 HB2 -0.22 -0.01 -0.00 -0.04 3.15 2.87 1lodH1 PHE 24 HB3 -0.19 0.07 -0.03 -0.04 3.06 2.87 1lodH1 PHE 24 HD2 -0.40 0.02 -0.02 -0.04 7.28 6.84 1lodH1 PHE 24 HE2 -0.98 0.01 -0.06 -0.04 7.38 6.31 1lodH1 PHE 24 HZ -1.34 -0.00 -0.03 -0.04 7.32 5.92 1lodH1 SER 25 H 0.06 0.26 0.18 -0.55 8.46 8.41 1lodH1 SER 25 HA -0.01 0.17 0.80 -0.75 4.49 4.70 1lodH1 SER 25 HB2 -0.01 -0.01 -0.15 -0.04 3.95 3.74 1lodH1 SER 25 HB3 -0.03 -0.01 -0.00 -0.04 3.93 3.85 1lodH1 ALA 26 H -0.06 0.36 0.19 -0.55 8.40 8.34 1lodH1 ALA 26 HA -0.22 0.09 0.24 -0.75 4.34 3.69 1lodH1 ALA 26 HB3 -0.38 0.03 0.05 -0.04 1.41 1.08 1lodH1 THR 27 H -0.22 0.24 0.15 -0.55 8.28 7.90 1lodH1 THR 27 HA -0.02 0.16 0.74 -0.75 4.39 4.51 1lodH1 THR 27 HB -0.01 0.12 0.12 -0.04 4.32 4.51 1lodH1 THR 27 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.02 1lodH1 THR 28 H 0.04 0.27 0.25 -0.55 8.28 8.29 1lodH1 THR 28 HA 0.11 0.13 0.61 -0.75 4.39 4.48 1lodH1 THR 28 HB 0.18 0.18 0.20 -0.04 4.32 4.84 1lodH1 THR 28 HG23 0.19 -0.03 -0.01 -0.04 1.22 1.32 1lodH1 GLY 29 H 0.10 0.56 0.08 -0.55 8.43 8.61 1lodH1 GLY 29 HA2 0.04 0.17 0.74 -0.51 4.01 4.46 1lodH1 GLY 29 HA3 0.04 -0.08 0.41 -0.51 4.01 3.86 1lodH1 ALA 30 H 0.04 0.10 0.18 -0.55 8.40 8.18 1lodH1 ALA 30 HA 0.07 0.11 0.42 -0.75 4.34 4.19 1lodH1 ALA 30 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1lodH1 GLU 31 H 0.05 -0.04 -0.03 -0.55 8.60 8.04 1lodH1 GLU 31 HA -0.02 0.28 0.91 -0.75 4.29 4.70 1lodH1 GLU 31 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.02 1lodH1 GLU 31 HB3 -0.11 0.05 0.05 -0.04 1.99 1.94 1lodH1 GLU 31 HG2 -0.18 0.04 0.10 -0.04 2.34 2.27 1lodH1 GLU 31 HG3 -0.04 0.02 -0.17 -0.04 2.34 2.11 1lodH1 PHE 32 H -0.41 0.28 0.19 -0.55 8.34 7.84 1lodH1 PHE 32 HA 0.03 0.12 0.86 -0.75 4.62 4.87 1lodH1 PHE 32 HB2 -0.00 0.01 -0.01 -0.04 3.15 3.11 1lodH1 PHE 32 HB3 0.01 0.13 -0.43 -0.04 3.06 2.73 1lodH1 PHE 32 HD2 -0.01 0.06 -0.29 -0.04 7.28 6.99 1lodH1 PHE 32 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1lodH1 PHE 32 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.25 1lodH1 ALA 33 H 0.15 0.47 0.23 -0.55 8.40 8.70 1lodH1 ALA 33 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1lodH1 ALA 33 HB3 -0.24 0.05 0.00 -0.04 1.41 1.17 1lodH1 ALA 34 H -0.08 0.12 0.14 -0.55 8.40 8.03 1lodH1 ALA 34 HA -0.03 0.13 0.78 -0.75 4.34 4.46 1lodH1 ALA 34 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1lodH1 HIS 35 H 0.06 0.26 0.07 -0.55 8.41 8.25 1lodH1 HIS 35 HA -0.04 0.17 0.85 -0.75 4.63 4.86 1lodH1 HIS 35 HB2 -0.04 -0.03 0.08 -0.04 3.26 3.23 1lodH1 HIS 35 HB3 -0.06 0.04 -0.03 -0.04 3.20 3.10 1lodH1 HIS 35 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.88 1lodH1 HIS 35 HE1 0.01 0.10 -0.00 -0.04 7.75 7.82 1lodH1 GLU 36 H -0.02 0.28 0.14 -0.55 8.60 8.45 1lodH1 GLU 36 HA -0.05 0.19 0.89 -0.75 4.29 4.57 1lodH1 GLU 36 HB2 -0.03 -0.00 -0.08 -0.04 2.09 1.93 1lodH1 GLU 36 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 1lodH1 GLU 36 HG2 -0.01 0.11 -0.22 -0.04 2.34 2.18 1lodH1 GLU 36 HG3 -0.02 -0.16 -0.57 -0.04 2.34 1.55 1lodH1 VAL 37 H -0.10 0.27 0.15 -0.55 8.24 8.02 1lodH1 VAL 37 HA -0.18 0.14 0.86 -0.75 4.13 4.19 1lodH1 VAL 37 HB -0.25 0.01 0.03 -0.04 2.12 1.86 1lodH1 VAL 37 HG13 -0.41 -0.01 -0.07 -0.04 0.97 0.44 1lodH1 VAL 37 HG23 -0.76 0.00 -0.20 -0.04 0.95 -0.04 1lodH1 LEU 38 H -0.05 0.13 0.17 -0.55 8.37 8.07 1lodH1 LEU 38 HA 0.01 0.17 0.75 -0.75 4.35 4.52 1lodH1 LEU 38 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 1lodH1 LEU 38 HB3 0.02 0.02 0.02 -0.04 1.64 1.65 1lodH1 LEU 38 HG 0.00 0.02 -0.04 -0.04 1.64 1.58 1lodH1 LEU 38 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.58 1lodH1 LEU 38 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1lodH1 SER 39 H 0.05 0.26 0.20 -0.55 8.46 8.43 1lodH1 SER 39 HA 0.15 0.16 0.60 -0.75 4.49 4.64 1lodH1 SER 39 HB2 0.15 0.00 0.02 -0.04 3.95 4.08 1lodH1 SER 39 HB3 0.09 0.11 -0.12 -0.04 3.93 3.98 1lodH1 TRP 40 H 0.33 0.31 0.13 -0.55 7.97 8.19 1lodH1 TRP 40 HA 0.20 0.10 0.64 -0.75 4.62 4.80 1lodH1 TRP 40 HB2 0.26 0.02 -0.23 -0.04 3.23 3.24 1lodH1 TRP 40 HB3 0.16 -0.01 0.00 -0.04 3.23 3.35 1lodH1 TRP 40 HD1 0.22 -0.02 0.07 -0.04 7.22 7.45 1lodH1 TRP 40 HE1 0.01 0.02 -0.08 -0.04 10.20 10.11 1lodH1 TRP 40 HE3 0.18 -0.01 -0.09 -0.04 7.59 7.63 1lodH1 TRP 40 HZ2 -0.43 -0.02 -0.18 -0.04 7.44 6.77 1lodH1 TRP 40 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 1lodH1 TRP 40 HH2 -0.27 0.11 -0.16 -0.04 7.19 6.83 1lodH1 TYR 41 H 0.53 0.28 0.16 -0.55 8.29 8.70 1lodH1 TYR 41 HA 0.01 0.16 0.80 -0.75 4.56 4.77 1lodH1 TYR 41 HB2 0.09 0.03 -0.05 -0.04 3.06 3.09 1lodH1 TYR 41 HB3 0.13 -0.02 0.04 -0.04 2.98 3.10 1lodH1 TYR 41 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.10 1lodH1 TYR 41 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.72 1lodH1 PHE 42 H -0.77 0.28 0.15 -0.55 8.34 7.45 1lodH1 PHE 42 HA -0.37 0.18 0.84 -0.75 4.62 4.52 1lodH1 PHE 42 HB2 -0.62 0.03 -0.21 -0.04 3.15 2.31 1lodH1 PHE 42 HB3 -0.56 -0.01 -0.02 -0.04 3.06 2.43 1lodH1 PHE 42 HD2 -0.13 0.01 -0.12 -0.04 7.28 7.00 1lodH1 PHE 42 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.16 1lodH1 PHE 42 HZ -0.07 -0.00 -0.09 -0.04 7.32 7.11 1lodH1 HIS 43 H -0.95 0.30 0.12 -0.55 8.41 7.33 1lodH1 HIS 43 HA -0.36 0.14 0.66 -0.75 4.63 4.32 1lodH1 HIS 43 HB2 -0.06 0.03 -0.07 -0.04 3.26 3.12 1lodH1 HIS 43 HB3 -0.15 -0.03 0.06 -0.04 3.20 3.04 1lodH1 HIS 43 HD2 -0.08 -0.05 -0.21 -0.04 6.97 6.59 1lodH1 HIS 43 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.67 1lodH1 SER 44 H -0.56 0.23 0.15 -0.55 8.46 7.73 1lodH1 SER 44 HA -0.35 0.19 0.69 -0.75 4.49 4.28 1lodH1 SER 44 HB2 -0.08 0.02 0.06 -0.04 3.95 3.91 1lodH1 SER 44 HB3 -0.06 0.02 -0.02 -0.04 3.93 3.83 1lodH1 GLU 45 H -0.14 0.35 0.11 -0.55 8.60 8.38 1lodH1 GLU 45 HA -0.12 0.11 0.70 -0.75 4.29 4.22 1lodH1 GLU 45 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1lodH1 GLU 45 HB3 -0.02 0.08 -0.20 -0.04 1.99 1.80 1lodH1 GLU 45 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.23 1lodH1 GLU 45 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1lodH1 LEU 46 H -0.07 0.27 0.10 -0.55 8.37 8.13 1lodH1 LEU 46 HA -0.07 0.13 0.88 -0.75 4.35 4.55 1lodH1 LEU 46 HB2 -0.12 0.01 -0.04 -0.04 1.64 1.44 1lodH1 LEU 46 HB3 -0.11 -0.02 0.10 -0.04 1.64 1.57 1lodH1 LEU 46 HG -0.09 0.18 -0.25 -0.04 1.64 1.43 1lodH1 LEU 46 HD13 -0.10 -0.02 0.06 -0.04 0.93 0.83 1lodH1 LEU 46 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.61 1lodH1 ALA 47 H -0.04 0.12 0.09 -0.55 8.40 8.03 1lodH1 ALA 47 HA -0.02 0.09 0.48 -0.75 4.34 4.13 1lodH1 ALA 47 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1lodH1 GLY 48 H -0.02 0.23 0.10 -0.55 8.43 8.20 1lodH1 GLY 48 HA2 -0.02 0.10 0.20 -0.51 4.01 3.79 1lodH1 GLY 48 HA3 -0.02 0.13 0.22 -0.51 4.01 3.83