============================================================================= 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 -5.646 4.396 31.652 -99.200 -91.000 PHE 14 1.000 18.736 6.429 38.922 -99.200 -91.000 TRP 18 1.040 28.759 3.090 24.531 -99.200 -91.000 TRP6 18 1.020 27.836 3.499 22.412 -99.200 -91.000 PHE 23 1.000 9.175 -3.581 23.173 -99.200 -91.000 PHE 31 1.000 -2.642 -18.986 31.944 -99.200 -91.000 HIS 34 0.900 2.250 -10.718 28.918 -99.200 -91.000 TRP 39 1.040 10.436 -0.566 19.989 -99.200 -91.000 TRP6 39 1.020 12.265 -1.951 20.269 -99.200 -91.000 TYR 40 0.840 10.195 6.452 15.854 -99.200 -91.000 PHE 41 1.000 15.757 4.265 21.100 -99.200 -91.000 HIS 42 0.900 15.495 10.651 17.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1loaH1 THR 2 HA -0.06 -0.06 0.19 -0.75 4.39 3.70 1loaH1 THR 2 HB -0.08 -0.01 0.07 -0.04 4.32 4.25 1loaH1 THR 2 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1loaH1 SER 3 H -0.27 0.17 0.18 -0.55 8.46 8.00 1loaH1 SER 3 HA 0.03 0.27 1.00 -0.75 4.49 5.04 1loaH1 SER 3 HB2 -0.08 -0.06 -0.09 -0.04 3.95 3.68 1loaH1 SER 3 HB3 0.00 -0.00 0.06 -0.04 3.93 3.94 1loaH1 TYR 4 H 0.14 0.43 0.21 -0.55 8.29 8.53 1loaH1 TYR 4 HA 0.01 0.11 0.69 -0.75 4.56 4.62 1loaH1 TYR 4 HB2 0.01 -0.02 0.03 -0.04 3.06 3.04 1loaH1 TYR 4 HB3 0.01 0.02 0.04 -0.04 2.98 3.01 1loaH1 TYR 4 HD2 0.01 -0.03 -0.12 -0.04 7.15 6.97 1loaH1 TYR 4 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1loaH1 THR 5 H 0.07 0.21 0.18 -0.55 8.28 8.19 1loaH1 THR 5 HA 0.07 0.22 0.96 -0.75 4.39 4.89 1loaH1 THR 5 HB 0.03 -0.01 -0.01 -0.04 4.32 4.28 1loaH1 THR 5 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1loaH1 LEU 6 H 0.04 0.40 0.21 -0.55 8.37 8.48 1loaH1 LEU 6 HA 0.03 0.09 0.58 -0.75 4.35 4.30 1loaH1 LEU 6 HB2 0.04 0.07 -0.23 -0.04 1.64 1.48 1loaH1 LEU 6 HB3 0.04 -0.02 -0.00 -0.04 1.64 1.61 1loaH1 LEU 6 HG 0.02 0.05 -0.03 -0.04 1.64 1.64 1loaH1 LEU 6 HD13 0.02 -0.00 0.07 -0.04 0.93 0.98 1loaH1 LEU 6 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1loaH1 ASN 7 H 0.02 0.29 0.21 -0.55 8.53 8.51 1loaH1 ASN 7 HA 0.03 0.21 0.93 -0.75 4.76 5.17 1loaH1 ASN 7 HB2 0.02 -0.00 -0.05 -0.04 2.88 2.81 1loaH1 ASN 7 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 1loaH1 ASN 7 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 1loaH1 ASN 7 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 1loaH1 GLU 8 H 0.02 0.36 0.23 -0.55 8.60 8.67 1loaH1 GLU 8 HA 0.02 0.09 0.44 -0.75 4.29 4.08 1loaH1 GLU 8 HB2 0.02 -0.05 -0.30 -0.04 2.09 1.72 1loaH1 GLU 8 HB3 0.03 0.01 -0.20 -0.04 1.99 1.79 1loaH1 GLU 8 HG2 0.02 0.27 0.16 -0.04 2.34 2.74 1loaH1 GLU 8 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 1loaH1 VAL 9 H 0.03 0.22 0.09 -0.55 8.24 8.02 1loaH1 VAL 9 HA 0.03 0.13 0.63 -0.75 4.13 4.16 1loaH1 VAL 9 HB 0.03 0.00 0.22 -0.04 2.12 2.33 1loaH1 VAL 9 HG13 0.03 0.01 -0.04 -0.04 0.97 0.92 1loaH1 VAL 9 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1loaH1 VAL 10 H 0.06 0.25 0.08 -0.55 8.24 8.08 1loaH1 VAL 10 HA 0.19 0.29 1.02 -0.75 4.13 4.88 1loaH1 VAL 10 HB 0.08 0.04 -0.12 -0.04 2.12 2.08 1loaH1 VAL 10 HG13 0.06 0.01 0.02 -0.04 0.97 1.02 1loaH1 VAL 10 HG23 0.26 -0.01 -0.12 -0.04 0.95 1.04 1loaH1 PRO 11 HA -0.03 0.07 0.56 -0.51 4.44 4.53 1loaH1 PRO 11 HB2 -0.22 -0.02 0.17 -0.04 2.28 2.17 1loaH1 PRO 11 HB3 -0.06 0.05 0.08 -0.04 2.02 2.05 1loaH1 PRO 11 HG2 -0.11 0.03 0.08 -0.04 2.03 1.99 1loaH1 PRO 11 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1loaH1 PRO 11 HD2 0.18 0.27 0.21 -0.04 3.68 4.30 1loaH1 PRO 11 HD3 0.05 0.10 -0.15 -0.04 3.65 3.61 1loaH1 LEU 12 H 0.03 0.57 0.30 -0.55 8.37 8.73 1loaH1 LEU 12 HA 0.14 0.01 0.20 -0.75 4.35 3.94 1loaH1 LEU 12 HB2 -0.00 -0.03 0.20 -0.04 1.64 1.77 1loaH1 LEU 12 HB3 0.02 0.05 0.07 -0.04 1.64 1.74 1loaH1 LEU 12 HG 0.06 0.13 0.18 -0.04 1.64 1.97 1loaH1 LEU 12 HD13 0.04 0.00 0.05 -0.04 0.93 0.98 1loaH1 LEU 12 HD23 0.13 -0.01 0.02 -0.04 0.89 0.98 1loaH1 LYS 13 H -0.10 0.05 -0.25 -0.55 8.42 7.57 1loaH1 LYS 13 HA -0.08 0.11 0.21 -0.75 4.32 3.80 1loaH1 LYS 13 HB2 -0.08 -0.03 0.07 -0.04 1.87 1.80 1loaH1 LYS 13 HB3 -0.11 -0.04 0.01 -0.04 1.79 1.61 1loaH1 LYS 13 HG2 -0.10 0.03 -0.18 -0.04 1.46 1.18 1loaH1 LYS 13 HG3 -0.07 0.02 0.03 -0.04 1.46 1.40 1loaH1 LYS 13 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 1loaH1 LYS 13 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 1loaH1 LYS 13 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.87 1loaH1 LYS 13 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.82 1loaH1 GLU 14 H -0.44 0.68 -0.28 -0.55 8.60 8.01 1loaH1 GLU 14 HA -0.22 0.09 0.60 -0.75 4.29 4.01 1loaH1 GLU 14 HB2 -1.54 0.01 0.00 -0.04 2.09 0.52 1loaH1 GLU 14 HB3 -0.40 -0.04 0.08 -0.04 1.99 1.59 1loaH1 GLU 14 HG2 -0.39 0.10 0.09 -0.04 2.34 2.10 1loaH1 GLU 14 HG3 -0.32 -0.05 0.04 -0.04 2.34 1.96 1loaH1 PHE 15 H -0.30 0.41 0.01 -0.55 8.34 7.91 1loaH1 PHE 15 HA 0.00 0.17 0.87 -0.75 4.62 4.91 1loaH1 PHE 15 HB2 0.00 0.00 0.04 -0.04 3.15 3.15 1loaH1 PHE 15 HB3 0.00 -0.04 -0.01 -0.04 3.06 2.97 1loaH1 PHE 15 HD2 0.00 0.04 -0.24 -0.04 7.28 7.04 1loaH1 PHE 15 HE2 0.00 -0.05 -0.12 -0.04 7.38 7.17 1loaH1 PHE 15 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1loaH1 VAL 16 H 0.07 0.36 0.12 -0.55 8.24 8.25 1loaH1 VAL 16 HA 0.07 0.17 0.87 -0.75 4.13 4.49 1loaH1 VAL 16 HB 0.05 0.03 0.04 -0.04 2.12 2.19 1loaH1 VAL 16 HG13 0.09 -0.03 -0.07 -0.04 0.97 0.92 1loaH1 VAL 16 HG23 0.02 0.07 -0.13 -0.04 0.95 0.87 1loaH1 PRO 17 HA 0.02 0.11 0.58 -0.51 4.44 4.65 1loaH1 PRO 17 HB2 0.08 -0.11 0.12 -0.04 2.28 2.33 1loaH1 PRO 17 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1loaH1 PRO 17 HG2 0.08 0.24 -0.07 -0.04 2.03 2.23 1loaH1 PRO 17 HG3 0.06 0.01 0.07 -0.04 2.03 2.14 1loaH1 PRO 17 HD2 0.05 0.04 0.15 -0.04 3.68 3.88 1loaH1 PRO 17 HD3 0.05 0.15 0.16 -0.04 3.65 3.96 1loaH1 GLU 18 H 0.04 0.09 0.11 -0.55 8.60 8.30 1loaH1 GLU 18 HA -0.11 0.09 0.29 -0.75 4.29 3.81 1loaH1 GLU 18 HB2 0.10 -0.05 0.12 -0.04 2.09 2.22 1loaH1 GLU 18 HB3 -0.19 0.01 0.01 -0.04 1.99 1.77 1loaH1 GLU 18 HG2 -0.05 0.03 0.05 -0.04 2.34 2.33 1loaH1 GLU 18 HG3 0.01 -0.01 0.10 -0.04 2.34 2.41 1loaH1 TRP 19 H 0.21 0.08 -0.10 -0.55 7.97 7.62 1loaH1 TRP 19 HA -0.00 0.11 0.71 -0.75 4.62 4.68 1loaH1 TRP 19 HB2 -0.00 -0.05 0.09 -0.04 3.23 3.22 1loaH1 TRP 19 HB3 -0.01 0.06 -0.04 -0.04 3.23 3.21 1loaH1 TRP 19 HD1 -0.00 -0.05 -0.04 -0.04 7.22 7.08 1loaH1 TRP 19 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.10 1loaH1 TRP 19 HE3 -0.01 0.06 0.04 -0.04 7.59 7.64 1loaH1 TRP 19 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1loaH1 TRP 19 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.08 1loaH1 TRP 19 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1loaH1 VAL 20 H 0.16 0.18 0.10 -0.55 8.24 8.13 1loaH1 VAL 20 HA 0.10 0.20 0.93 -0.75 4.13 4.60 1loaH1 VAL 20 HB 0.04 0.10 0.06 -0.04 2.12 2.28 1loaH1 VAL 20 HG13 0.04 0.01 -0.28 -0.04 0.97 0.70 1loaH1 VAL 20 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 1loaH1 ARG 21 H 0.04 0.24 0.19 -0.55 8.46 8.38 1loaH1 ARG 21 HA 0.01 0.15 0.71 -0.75 4.34 4.45 1loaH1 ARG 21 HB2 0.02 -0.02 0.03 -0.04 1.90 1.88 1loaH1 ARG 21 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 1loaH1 ARG 21 HG2 0.04 0.05 -0.21 -0.04 1.67 1.51 1loaH1 ARG 21 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1loaH1 ARG 21 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1loaH1 ARG 21 HD3 0.01 0.01 0.07 -0.04 3.22 3.27 1loaH1 ILE 22 H -0.05 0.24 0.16 -0.55 8.25 8.06 1loaH1 ILE 22 HA -0.03 0.19 0.84 -0.75 4.18 4.42 1loaH1 ILE 22 HB -0.05 0.04 0.06 -0.04 1.89 1.89 1loaH1 ILE 22 HG12 -0.36 -0.01 -0.04 -0.04 1.49 1.04 1loaH1 ILE 22 HG13 -0.10 -0.01 0.04 -0.04 1.21 1.09 1loaH1 ILE 22 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.64 1loaH1 ILE 22 HD13 -0.83 0.00 -0.09 -0.04 0.88 -0.08 1loaH1 GLY 23 H -0.13 0.35 0.19 -0.55 8.43 8.29 1loaH1 GLY 23 HA2 -0.31 0.04 0.17 -0.51 4.01 3.40 1loaH1 GLY 23 HA3 -0.09 0.09 0.57 -0.51 4.01 4.07 1loaH1 PHE 24 H -0.05 0.23 0.19 -0.55 8.34 8.15 1loaH1 PHE 24 HA -0.16 0.21 0.97 -0.75 4.62 4.89 1loaH1 PHE 24 HB2 -0.22 0.00 -0.08 -0.04 3.15 2.81 1loaH1 PHE 24 HB3 -0.19 0.05 0.05 -0.04 3.06 2.93 1loaH1 PHE 24 HD2 -0.41 0.02 -0.01 -0.04 7.28 6.84 1loaH1 PHE 24 HE2 -0.99 0.01 -0.05 -0.04 7.38 6.31 1loaH1 PHE 24 HZ -1.35 0.00 -0.02 -0.04 7.32 5.91 1loaH1 SER 25 H 0.06 0.34 0.23 -0.55 8.46 8.55 1loaH1 SER 25 HA -0.00 0.15 0.77 -0.75 4.49 4.66 1loaH1 SER 25 HB2 -0.00 0.03 -0.32 -0.04 3.95 3.62 1loaH1 SER 25 HB3 -0.02 -0.00 -0.04 -0.04 3.93 3.82 1loaH1 ALA 26 H -0.04 0.39 0.20 -0.55 8.40 8.41 1loaH1 ALA 26 HA -0.20 0.06 0.33 -0.75 4.34 3.77 1loaH1 ALA 26 HB3 -0.25 0.04 0.06 -0.04 1.41 1.22 1loaH1 THR 27 H -0.14 0.22 0.17 -0.55 8.28 7.98 1loaH1 THR 27 HA 0.03 0.18 0.76 -0.75 4.39 4.60 1loaH1 THR 27 HB 0.01 0.12 0.08 -0.04 4.32 4.50 1loaH1 THR 27 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1loaH1 THR 28 H 0.06 0.30 0.27 -0.55 8.28 8.36 1loaH1 THR 28 HA 0.12 0.09 0.55 -0.75 4.39 4.39 1loaH1 THR 28 HB 0.19 0.16 0.19 -0.04 4.32 4.82 1loaH1 THR 28 HG23 0.17 -0.06 0.04 -0.04 1.22 1.33 1loaH1 GLY 29 H 0.08 0.36 0.11 -0.55 8.43 8.44 1loaH1 GLY 29 HA2 0.05 0.18 0.64 -0.51 4.01 4.37 1loaH1 GLY 29 HA3 0.04 -0.06 0.46 -0.51 4.01 3.94 1loaH1 ALA 30 H 0.03 0.12 0.15 -0.55 8.40 8.16 1loaH1 ALA 30 HA 0.07 0.12 0.53 -0.75 4.34 4.31 1loaH1 ALA 30 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1loaH1 GLU 31 H 0.03 -0.05 -0.21 -0.55 8.60 7.82 1loaH1 GLU 31 HA -0.20 0.30 0.89 -0.75 4.29 4.52 1loaH1 GLU 31 HB2 -0.10 -0.03 -0.05 -0.04 2.09 1.87 1loaH1 GLU 31 HB3 -0.29 0.01 0.16 -0.04 1.99 1.83 1loaH1 GLU 31 HG2 -0.07 0.10 -0.33 -0.04 2.34 2.00 1loaH1 GLU 31 HG3 -0.05 -0.06 -0.09 -0.04 2.34 2.10 1loaH1 PHE 32 H -0.76 0.29 0.19 -0.55 8.34 7.50 1loaH1 PHE 32 HA 0.01 0.09 0.85 -0.75 4.62 4.81 1loaH1 PHE 32 HB2 -0.03 0.05 -0.04 -0.04 3.15 3.09 1loaH1 PHE 32 HB3 -0.00 0.11 -0.26 -0.04 3.06 2.86 1loaH1 PHE 32 HD2 -0.02 0.05 -0.38 -0.04 7.28 6.89 1loaH1 PHE 32 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.32 1loaH1 PHE 32 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 1loaH1 ALA 33 H 0.05 0.41 0.26 -0.55 8.40 8.58 1loaH1 ALA 33 HA 0.02 0.08 0.40 -0.75 4.34 4.09 1loaH1 ALA 33 HB3 -0.19 0.04 0.02 -0.04 1.41 1.23 1loaH1 ALA 34 H -0.12 0.15 0.14 -0.55 8.40 8.03 1loaH1 ALA 34 HA -0.11 0.13 0.71 -0.75 4.34 4.32 1loaH1 ALA 34 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 1loaH1 HIS 35 H -0.01 0.23 0.08 -0.55 8.41 8.16 1loaH1 HIS 35 HA -0.04 0.19 0.95 -0.75 4.63 4.98 1loaH1 HIS 35 HB2 -0.04 -0.02 0.10 -0.04 3.26 3.26 1loaH1 HIS 35 HB3 -0.06 0.03 -0.02 -0.04 3.20 3.10 1loaH1 HIS 35 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.89 1loaH1 HIS 35 HE1 0.01 0.17 0.06 -0.04 7.75 7.94 1loaH1 GLU 36 H -0.01 0.26 0.08 -0.55 8.60 8.37 1loaH1 GLU 36 HA -0.07 0.20 0.99 -0.75 4.29 4.66 1loaH1 GLU 36 HB2 -0.04 -0.00 -0.06 -0.04 2.09 1.95 1loaH1 GLU 36 HB3 -0.04 0.06 -0.09 -0.04 1.99 1.87 1loaH1 GLU 36 HG2 -0.03 0.09 -0.23 -0.04 2.34 2.14 1loaH1 GLU 36 HG3 -0.03 -0.15 -0.60 -0.04 2.34 1.52 1loaH1 VAL 37 H -0.16 0.20 0.11 -0.55 8.24 7.84 1loaH1 VAL 37 HA -0.18 0.13 0.80 -0.75 4.13 4.13 1loaH1 VAL 37 HB -0.31 0.01 0.08 -0.04 2.12 1.86 1loaH1 VAL 37 HG13 -0.44 -0.01 -0.04 -0.04 0.97 0.43 1loaH1 VAL 37 HG23 -0.84 0.01 -0.09 -0.04 0.95 -0.01 1loaH1 LEU 38 H -0.04 0.17 0.16 -0.55 8.37 8.11 1loaH1 LEU 38 HA 0.00 0.14 0.63 -0.75 4.35 4.37 1loaH1 LEU 38 HB2 0.02 0.01 0.05 -0.04 1.64 1.67 1loaH1 LEU 38 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 1loaH1 LEU 38 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 1loaH1 LEU 38 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.89 1loaH1 LEU 38 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 1loaH1 SER 39 H 0.05 0.22 0.02 -0.55 8.46 8.20 1loaH1 SER 39 HA 0.15 0.09 0.27 -0.75 4.49 4.25 1loaH1 SER 39 HB2 0.15 -0.00 0.08 -0.04 3.95 4.13 1loaH1 SER 39 HB3 0.09 0.20 0.10 -0.04 3.93 4.28 1loaH1 TRP 40 H 0.34 0.28 0.14 -0.55 7.97 8.18 1loaH1 TRP 40 HA 0.21 0.13 0.69 -0.75 4.62 4.89 1loaH1 TRP 40 HB2 0.26 0.01 -0.22 -0.04 3.23 3.24 1loaH1 TRP 40 HB3 0.17 -0.01 0.01 -0.04 3.23 3.36 1loaH1 TRP 40 HD1 0.22 -0.06 0.13 -0.04 7.22 7.48 1loaH1 TRP 40 HE1 -0.04 0.02 -0.05 -0.04 10.20 10.10 1loaH1 TRP 40 HE3 0.17 -0.01 -0.08 -0.04 7.59 7.64 1loaH1 TRP 40 HZ2 -0.41 -0.01 -0.14 -0.04 7.44 6.84 1loaH1 TRP 40 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 1loaH1 TRP 40 HH2 -0.25 0.08 -0.15 -0.04 7.19 6.83 1loaH1 TYR 41 H 0.52 0.28 0.17 -0.55 8.29 8.70 1loaH1 TYR 41 HA -0.03 0.17 0.82 -0.75 4.56 4.77 1loaH1 TYR 41 HB2 0.08 0.04 -0.08 -0.04 3.06 3.06 1loaH1 TYR 41 HB3 0.13 -0.02 0.04 -0.04 2.98 3.09 1loaH1 TYR 41 HD2 0.04 0.01 -0.04 -0.04 7.15 7.11 1loaH1 TYR 41 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.75 1loaH1 PHE 42 H -0.77 0.28 0.15 -0.55 8.34 7.45 1loaH1 PHE 42 HA -0.42 0.16 0.73 -0.75 4.62 4.33 1loaH1 PHE 42 HB2 -0.55 0.05 -0.16 -0.04 3.15 2.46 1loaH1 PHE 42 HB3 -0.59 -0.03 -0.04 -0.04 3.06 2.37 1loaH1 PHE 42 HD2 -0.16 0.00 -0.15 -0.04 7.28 6.93 1loaH1 PHE 42 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.15 1loaH1 PHE 42 HZ -0.09 -0.00 -0.10 -0.04 7.32 7.09 1loaH1 HIS 43 H -0.76 0.31 0.14 -0.55 8.41 7.55 1loaH1 HIS 43 HA -0.35 0.14 0.73 -0.75 4.63 4.40 1loaH1 HIS 43 HB2 -0.11 0.04 -0.13 -0.04 3.26 3.03 1loaH1 HIS 43 HB3 -0.14 -0.02 0.04 -0.04 3.20 3.04 1loaH1 HIS 43 HD2 -0.09 -0.03 -0.16 -0.04 6.97 6.65 1loaH1 HIS 43 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.65 1loaH1 SER 44 H -0.65 0.25 0.14 -0.55 8.46 7.65 1loaH1 SER 44 HA -0.48 0.17 0.55 -0.75 4.49 3.98 1loaH1 SER 44 HB2 -0.16 0.02 0.06 -0.04 3.95 3.83 1loaH1 SER 44 HB3 -0.37 0.02 -0.01 -0.04 3.93 3.53 1loaH1 GLU 45 H -0.17 0.28 0.11 -0.55 8.60 8.26 1loaH1 GLU 45 HA -0.12 0.16 0.82 -0.75 4.29 4.40 1loaH1 GLU 45 HB2 -0.02 0.03 -0.08 -0.04 2.09 1.98 1loaH1 GLU 45 HB3 -0.02 0.06 -0.10 -0.04 1.99 1.90 1loaH1 GLU 45 HG2 -0.06 -0.09 0.02 -0.04 2.34 2.17 1loaH1 GLU 45 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.26 1loaH1 LEU 46 H -0.07 0.27 0.12 -0.55 8.37 8.15 1loaH1 LEU 46 HA -0.07 0.12 0.97 -0.75 4.35 4.62 1loaH1 LEU 46 HB2 -0.12 -0.02 -0.04 -0.04 1.64 1.41 1loaH1 LEU 46 HB3 -0.10 -0.02 0.08 -0.04 1.64 1.55 1loaH1 LEU 46 HG -0.08 0.31 -0.12 -0.04 1.64 1.70 1loaH1 LEU 46 HD13 -0.11 -0.03 0.07 -0.04 0.93 0.83 1loaH1 LEU 46 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 1loaH1 ALA 47 H -0.05 0.13 0.15 -0.55 8.40 8.08 1loaH1 ALA 47 HA -0.02 0.08 0.51 -0.75 4.34 4.15 1loaH1 ALA 47 HB3 -0.03 0.00 0.06 -0.04 1.41 1.41 1loaH1 GLY 48 H -0.02 0.30 0.07 -0.55 8.43 8.23 1loaH1 GLY 48 HA2 -0.02 0.13 0.29 -0.51 4.01 3.89 1loaH1 GLY 48 HA3 -0.02 0.12 0.11 -0.51 4.01 3.70