============================================================================= 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. TYR 4 0.840 33.163 6.208 -19.316 -99.200 -91.000 TRP 19 1.040 14.023 -6.529 6.613 -99.200 -91.000 TRP6 19 1.020 14.708 -4.500 7.614 -99.200 -91.000 PHE 24 1.000 31.646 -0.255 -2.041 -99.200 -91.000 TYR 32 0.840 48.438 -9.737 -11.294 -99.200 -91.000 HIS 35 0.900 40.017 -5.074 -8.468 -99.200 -91.000 TRP 40 1.040 29.501 2.811 0.351 -99.200 -91.000 TRP6 40 1.020 29.403 0.745 1.501 -99.200 -91.000 PHE 42 1.000 22.117 2.737 1.150 -99.200 -91.000 HIS 43 0.900 18.721 9.158 3.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ofsB1 VAL 1 HA -0.00 -0.08 0.20 -0.75 4.13 3.49 1ofsB1 VAL 1 HB -0.01 -0.01 0.08 -0.04 2.12 2.13 1ofsB1 VAL 1 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1ofsB1 VAL 1 HG23 -0.00 -0.00 0.02 -0.04 0.95 0.93 1ofsB1 THR 2 H -0.01 0.15 0.08 -0.55 8.28 7.96 1ofsB1 THR 2 HA -0.11 0.17 0.97 -0.75 4.39 4.66 1ofsB1 THR 2 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 1ofsB1 THR 2 HG23 -0.25 -0.00 -0.09 -0.04 1.22 0.84 1ofsB1 SER 3 H -0.20 0.22 0.14 -0.55 8.46 8.07 1ofsB1 SER 3 HA -0.04 0.18 0.95 -0.75 4.49 4.83 1ofsB1 SER 3 HB2 -0.07 0.00 0.02 -0.04 3.95 3.86 1ofsB1 SER 3 HB3 -0.04 0.01 -0.12 -0.04 3.93 3.74 1ofsB1 TYR 4 H 0.13 0.29 0.18 -0.55 8.29 8.33 1ofsB1 TYR 4 HA 0.01 0.15 0.85 -0.75 4.56 4.82 1ofsB1 TYR 4 HB2 0.01 -0.01 0.09 -0.04 3.06 3.10 1ofsB1 TYR 4 HB3 0.01 0.03 0.01 -0.04 2.98 2.98 1ofsB1 TYR 4 HD2 0.00 0.00 -0.05 -0.04 7.15 7.07 1ofsB1 TYR 4 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 1ofsB1 THR 5 H 0.08 0.24 0.16 -0.55 8.28 8.21 1ofsB1 THR 5 HA 0.07 0.20 0.98 -0.75 4.39 4.88 1ofsB1 THR 5 HB 0.03 0.02 0.02 -0.04 4.32 4.35 1ofsB1 THR 5 HG23 0.02 0.01 -0.24 -0.04 1.22 0.96 1ofsB1 LEU 6 H 0.04 0.32 0.20 -0.55 8.37 8.38 1ofsB1 LEU 6 HA 0.03 0.13 0.78 -0.75 4.35 4.54 1ofsB1 LEU 6 HB2 0.04 0.05 -0.21 -0.04 1.64 1.48 1ofsB1 LEU 6 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.62 1ofsB1 LEU 6 HG 0.02 -0.01 -0.22 -0.04 1.64 1.39 1ofsB1 LEU 6 HD13 0.02 -0.02 0.06 -0.04 0.93 0.96 1ofsB1 LEU 6 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 1ofsB1 SER 7 H 0.02 0.30 0.20 -0.55 8.46 8.43 1ofsB1 SER 7 HA 0.02 0.14 0.68 -0.75 4.49 4.58 1ofsB1 SER 7 HB2 0.02 0.00 -0.03 -0.04 3.95 3.89 1ofsB1 SER 7 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 1ofsB1 ASP 8 H 0.01 0.35 0.21 -0.55 8.40 8.42 1ofsB1 ASP 8 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1ofsB1 ASP 8 HB2 0.01 -0.00 -0.35 -0.04 2.71 2.33 1ofsB1 ASP 8 HB3 0.01 0.03 -0.16 -0.04 2.70 2.54 1ofsB1 VAL 9 H 0.01 0.17 0.15 -0.55 8.24 8.02 1ofsB1 VAL 9 HA 0.01 0.12 0.74 -0.75 4.13 4.24 1ofsB1 VAL 9 HB 0.00 0.01 0.14 -0.04 2.12 2.23 1ofsB1 VAL 9 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 1ofsB1 VAL 9 HG23 0.00 0.01 0.00 -0.04 0.95 0.92 1ofsB1 VAL 10 H 0.01 0.25 0.12 -0.55 8.24 8.07 1ofsB1 VAL 10 HA 0.00 0.18 0.79 -0.75 4.13 4.35 1ofsB1 VAL 10 HB 0.01 -0.00 0.08 -0.04 2.12 2.16 1ofsB1 VAL 10 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.67 1ofsB1 VAL 10 HG23 0.01 0.01 -0.30 -0.04 0.95 0.63 1ofsB1 SER 11 H 0.00 0.23 -0.00 -0.55 8.46 8.15 1ofsB1 SER 11 HA -0.00 0.10 0.59 -0.75 4.49 4.42 1ofsB1 SER 11 HB2 -0.00 0.00 0.09 -0.04 3.95 3.99 1ofsB1 SER 11 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 1ofsB1 LEU 12 H -0.00 0.40 0.22 -0.55 8.37 8.45 1ofsB1 LEU 12 HA -0.00 0.04 0.32 -0.75 4.35 3.96 1ofsB1 LEU 12 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.71 1ofsB1 LEU 12 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 1ofsB1 LEU 12 HG 0.00 0.08 0.09 -0.04 1.64 1.77 1ofsB1 LEU 12 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1ofsB1 LEU 12 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1ofsB1 LYS 13 H -0.01 0.05 -0.19 -0.55 8.42 7.71 1ofsB1 LYS 13 HA -0.02 0.15 0.34 -0.75 4.32 4.04 1ofsB1 LYS 13 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 1ofsB1 LYS 13 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1ofsB1 LYS 13 HG2 -0.01 0.02 -0.09 -0.04 1.46 1.34 1ofsB1 LYS 13 HG3 -0.02 0.04 0.07 -0.04 1.46 1.50 1ofsB1 LYS 13 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 1ofsB1 LYS 13 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1ofsB1 LYS 13 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1ofsB1 LYS 13 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 1ofsB1 ASP 14 H -0.00 0.33 -0.46 -0.55 8.40 7.72 1ofsB1 ASP 14 HA -0.00 0.18 0.75 -0.75 4.63 4.81 1ofsB1 ASP 14 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 1ofsB1 ASP 14 HB3 0.00 -0.01 0.13 -0.04 2.70 2.79 1ofsB1 VAL 15 H -0.00 0.38 -0.19 -0.55 8.24 7.88 1ofsB1 VAL 15 HA 0.00 0.20 1.06 -0.75 4.13 4.64 1ofsB1 VAL 15 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 1ofsB1 VAL 15 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 1ofsB1 VAL 15 HG23 0.00 -0.00 -0.18 -0.04 0.95 0.73 1ofsB1 VAL 16 H 0.00 0.39 0.21 -0.55 8.24 8.29 1ofsB1 VAL 16 HA 0.01 0.17 0.85 -0.75 4.13 4.41 1ofsB1 VAL 16 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1ofsB1 VAL 16 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 1ofsB1 VAL 16 HG23 -0.00 0.06 -0.11 -0.04 0.95 0.85 1ofsB1 PRO 17 HA 0.03 0.08 0.46 -0.51 4.44 4.50 1ofsB1 PRO 17 HB2 0.09 0.22 0.06 -0.04 2.28 2.62 1ofsB1 PRO 17 HB3 0.07 -0.04 0.14 -0.04 2.02 2.15 1ofsB1 PRO 17 HG2 0.05 0.04 0.12 -0.04 2.03 2.19 1ofsB1 PRO 17 HG3 0.03 0.03 0.08 -0.04 2.03 2.14 1ofsB1 PRO 17 HD2 0.03 0.09 0.14 -0.04 3.68 3.91 1ofsB1 PRO 17 HD3 0.02 0.13 0.24 -0.04 3.65 4.00 1ofsB1 GLU 18 H 0.05 0.09 0.14 -0.55 8.60 8.33 1ofsB1 GLU 18 HA -0.11 0.07 0.36 -0.75 4.29 3.86 1ofsB1 GLU 18 HB2 0.10 -0.05 0.13 -0.04 2.09 2.23 1ofsB1 GLU 18 HB3 -0.19 -0.00 0.01 -0.04 1.99 1.77 1ofsB1 GLU 18 HG2 -0.05 0.02 0.06 -0.04 2.34 2.33 1ofsB1 GLU 18 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 1ofsB1 TRP 19 H 0.23 0.05 -0.18 -0.55 7.97 7.52 1ofsB1 TRP 19 HA -0.01 0.16 0.81 -0.75 4.62 4.82 1ofsB1 TRP 19 HB2 -0.01 -0.05 0.03 -0.04 3.23 3.16 1ofsB1 TRP 19 HB3 -0.01 0.05 -0.05 -0.04 3.23 3.18 1ofsB1 TRP 19 HD1 -0.00 -0.05 -0.06 -0.04 7.22 7.06 1ofsB1 TRP 19 HE1 -0.00 -0.01 -0.05 -0.04 10.20 10.10 1ofsB1 TRP 19 HE3 -0.01 0.04 0.04 -0.04 7.59 7.62 1ofsB1 TRP 19 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 1ofsB1 TRP 19 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.08 1ofsB1 TRP 19 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.13 1ofsB1 VAL 20 H 0.19 0.21 0.13 -0.55 8.24 8.23 1ofsB1 VAL 20 HA 0.09 0.19 0.83 -0.75 4.13 4.49 1ofsB1 VAL 20 HB 0.03 0.05 0.06 -0.04 2.12 2.21 1ofsB1 VAL 20 HG13 0.02 0.01 -0.32 -0.04 0.97 0.65 1ofsB1 VAL 20 HG23 0.01 -0.03 -0.29 -0.04 0.95 0.59 1ofsB1 ARG 21 H 0.03 0.26 0.18 -0.55 8.46 8.37 1ofsB1 ARG 21 HA -0.00 0.15 0.82 -0.75 4.34 4.56 1ofsB1 ARG 21 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1ofsB1 ARG 21 HB3 0.00 0.07 -0.01 -0.04 1.80 1.83 1ofsB1 ARG 21 HG2 0.00 0.04 0.11 -0.04 1.67 1.78 1ofsB1 ARG 21 HG3 0.02 -0.02 -0.11 -0.04 1.67 1.52 1ofsB1 ARG 21 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 1ofsB1 ARG 21 HD3 0.00 0.03 0.01 -0.04 3.22 3.23 1ofsB1 ILE 22 H -0.08 0.17 0.13 -0.55 8.25 7.93 1ofsB1 ILE 22 HA -0.03 0.21 0.92 -0.75 4.18 4.51 1ofsB1 ILE 22 HB -0.04 0.03 0.06 -0.04 1.89 1.90 1ofsB1 ILE 22 HG12 -0.34 -0.03 0.04 -0.04 1.49 1.11 1ofsB1 ILE 22 HG13 -0.01 0.02 -0.21 -0.04 1.21 0.97 1ofsB1 ILE 22 HG23 -0.18 0.00 -0.15 -0.04 0.93 0.56 1ofsB1 ILE 22 HD13 -0.90 0.00 -0.08 -0.04 0.88 -0.14 1ofsB1 GLY 23 H -0.10 0.29 0.18 -0.55 8.43 8.26 1ofsB1 GLY 23 HA2 -0.20 0.07 0.37 -0.51 4.01 3.74 1ofsB1 GLY 23 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 1ofsB1 PHE 24 H -0.16 0.22 0.17 -0.55 8.34 8.01 1ofsB1 PHE 24 HA -0.17 0.18 0.90 -0.75 4.62 4.77 1ofsB1 PHE 24 HB2 -0.25 -0.02 0.02 -0.04 3.15 2.86 1ofsB1 PHE 24 HB3 -0.21 0.07 -0.03 -0.04 3.06 2.85 1ofsB1 PHE 24 HD2 -0.44 0.03 -0.01 -0.04 7.28 6.81 1ofsB1 PHE 24 HE2 -0.97 0.00 -0.05 -0.04 7.38 6.32 1ofsB1 PHE 24 HZ -1.54 0.00 -0.01 -0.04 7.32 5.73 1ofsB1 SER 25 H 0.05 0.29 0.20 -0.55 8.46 8.46 1ofsB1 SER 25 HA -0.01 0.18 0.76 -0.75 4.49 4.68 1ofsB1 SER 25 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 1ofsB1 SER 25 HB3 -0.01 0.01 -0.16 -0.04 3.93 3.73 1ofsB1 ALA 26 H -0.07 0.34 0.15 -0.55 8.40 8.28 1ofsB1 ALA 26 HA -0.27 0.08 0.48 -0.75 4.34 3.87 1ofsB1 ALA 26 HB3 -0.34 0.04 -0.01 -0.04 1.41 1.05 1ofsB1 THR 27 H -0.27 0.24 0.17 -0.55 8.28 7.86 1ofsB1 THR 27 HA -0.05 0.19 0.87 -0.75 4.39 4.65 1ofsB1 THR 27 HB -0.02 0.09 0.15 -0.04 4.32 4.50 1ofsB1 THR 27 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.91 1ofsB1 THR 28 H 0.01 0.30 0.27 -0.55 8.28 8.31 1ofsB1 THR 28 HA 0.09 0.14 0.76 -0.75 4.39 4.62 1ofsB1 THR 28 HB 0.16 0.12 0.22 -0.04 4.32 4.78 1ofsB1 THR 28 HG23 0.20 -0.02 -0.08 -0.04 1.22 1.27 1ofsB1 GLY 29 H 0.08 0.59 0.15 -0.55 8.43 8.71 1ofsB1 GLY 29 HA2 0.03 0.18 0.74 -0.51 4.01 4.44 1ofsB1 GLY 29 HA3 0.03 -0.07 0.42 -0.51 4.01 3.89 1ofsB1 ALA 30 H 0.04 0.12 0.18 -0.55 8.40 8.19 1ofsB1 ALA 30 HA 0.05 0.13 0.55 -0.75 4.34 4.32 1ofsB1 ALA 30 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1ofsB1 GLU 31 H 0.07 -0.01 -0.06 -0.55 8.60 8.05 1ofsB1 GLU 31 HA 0.09 0.20 0.79 -0.75 4.29 4.62 1ofsB1 GLU 31 HB2 0.01 -0.03 0.02 -0.04 2.09 2.04 1ofsB1 GLU 31 HB3 -0.06 0.06 0.09 -0.04 1.99 2.04 1ofsB1 GLU 31 HG2 0.02 -0.12 -0.13 -0.04 2.34 2.07 1ofsB1 GLU 31 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 1ofsB1 TYR 32 H -0.37 0.23 0.15 -0.55 8.29 7.75 1ofsB1 TYR 32 HA 0.04 0.14 0.85 -0.75 4.56 4.84 1ofsB1 TYR 32 HB2 0.02 -0.04 0.06 -0.04 3.06 3.06 1ofsB1 TYR 32 HB3 0.02 0.10 -0.32 -0.04 2.98 2.74 1ofsB1 TYR 32 HD2 -0.00 0.00 -0.25 -0.04 7.15 6.85 1ofsB1 TYR 32 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 1ofsB1 ALA 33 H 0.22 0.37 0.19 -0.55 8.40 8.63 1ofsB1 ALA 33 HA -0.03 0.04 0.44 -0.75 4.34 4.04 1ofsB1 ALA 33 HB3 -0.20 0.07 -0.04 -0.04 1.41 1.20 1ofsB1 ALA 34 H -0.10 0.14 0.14 -0.55 8.40 8.04 1ofsB1 ALA 34 HA 0.01 0.13 0.74 -0.75 4.34 4.46 1ofsB1 ALA 34 HB3 -0.03 0.01 0.04 -0.04 1.41 1.40 1ofsB1 HIS 35 H 0.09 0.24 0.12 -0.55 8.41 8.32 1ofsB1 HIS 35 HA -0.05 0.16 0.87 -0.75 4.63 4.86 1ofsB1 HIS 35 HB2 -0.04 -0.02 0.06 -0.04 3.26 3.23 1ofsB1 HIS 35 HB3 -0.07 0.04 -0.02 -0.04 3.20 3.11 1ofsB1 HIS 35 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.88 1ofsB1 HIS 35 HE1 0.01 0.03 -0.09 -0.04 7.75 7.65 1ofsB1 GLU 36 H -0.03 0.26 0.13 -0.55 8.60 8.41 1ofsB1 GLU 36 HA -0.05 0.18 0.84 -0.75 4.29 4.51 1ofsB1 GLU 36 HB2 -0.04 -0.01 -0.08 -0.04 2.09 1.92 1ofsB1 GLU 36 HB3 -0.04 0.06 -0.01 -0.04 1.99 1.96 1ofsB1 GLU 36 HG2 -0.01 0.05 -0.10 -0.04 2.34 2.24 1ofsB1 GLU 36 HG3 -0.02 -0.12 -0.87 -0.04 2.34 1.29 1ofsB1 VAL 37 H -0.10 0.26 0.15 -0.55 8.24 8.00 1ofsB1 VAL 37 HA -0.21 0.15 0.92 -0.75 4.13 4.24 1ofsB1 VAL 37 HB -0.22 0.01 0.04 -0.04 2.12 1.91 1ofsB1 VAL 37 HG13 -0.38 -0.01 -0.10 -0.04 0.97 0.44 1ofsB1 VAL 37 HG23 -0.75 0.00 -0.18 -0.04 0.95 -0.02 1ofsB1 LEU 38 H -0.07 0.14 0.17 -0.55 8.37 8.06 1ofsB1 LEU 38 HA -0.00 0.21 0.85 -0.75 4.35 4.66 1ofsB1 LEU 38 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1ofsB1 LEU 38 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 1ofsB1 LEU 38 HG -0.03 0.00 -0.05 -0.04 1.64 1.51 1ofsB1 LEU 38 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1ofsB1 LEU 38 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.58 1ofsB1 SER 39 H 0.03 0.18 0.16 -0.55 8.46 8.28 1ofsB1 SER 39 HA 0.14 0.14 0.54 -0.75 4.49 4.55 1ofsB1 SER 39 HB2 0.12 -0.00 0.03 -0.04 3.95 4.05 1ofsB1 SER 39 HB3 0.07 0.14 -0.11 -0.04 3.93 3.99 1ofsB1 TRP 40 H 0.28 0.28 0.13 -0.55 7.97 8.12 1ofsB1 TRP 40 HA 0.16 0.11 0.76 -0.75 4.62 4.90 1ofsB1 TRP 40 HB2 0.25 0.00 -0.38 -0.04 3.23 3.07 1ofsB1 TRP 40 HB3 0.16 -0.00 -0.04 -0.04 3.23 3.31 1ofsB1 TRP 40 HD1 0.24 -0.06 0.15 -0.04 7.22 7.51 1ofsB1 TRP 40 HE1 0.04 0.02 -0.05 -0.04 10.20 10.16 1ofsB1 TRP 40 HE3 0.17 -0.01 -0.10 -0.04 7.59 7.62 1ofsB1 TRP 40 HZ2 -0.44 -0.02 -0.18 -0.04 7.44 6.76 1ofsB1 TRP 40 HZ3 -0.03 0.01 -0.05 -0.04 7.13 7.02 1ofsB1 TRP 40 HH2 -0.30 0.11 -0.17 -0.04 7.19 6.79 1ofsB1 SER 41 H 0.45 0.29 0.20 -0.55 8.46 8.86 1ofsB1 SER 41 HA -0.06 0.17 0.74 -0.75 4.49 4.58 1ofsB1 SER 41 HB2 0.03 0.02 0.10 -0.04 3.95 4.06 1ofsB1 SER 41 HB3 0.08 0.02 -0.12 -0.04 3.93 3.87 1ofsB1 PHE 42 H 0.00 0.31 0.18 -0.55 8.34 8.28 1ofsB1 PHE 42 HA -0.01 0.13 0.70 -0.75 4.62 4.69 1ofsB1 PHE 42 HB2 -0.34 0.07 -0.22 -0.04 3.15 2.63 1ofsB1 PHE 42 HB3 -0.33 -0.01 -0.05 -0.04 3.06 2.63 1ofsB1 PHE 42 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.10 1ofsB1 PHE 42 HE2 -0.04 -0.00 -0.09 -0.04 7.38 7.22 1ofsB1 PHE 42 HZ -0.05 0.00 -0.10 -0.04 7.32 7.13 1ofsB1 HIS 43 H -0.84 0.28 0.13 -0.55 8.41 7.45 1ofsB1 HIS 43 HA -0.26 0.12 0.61 -0.75 4.63 4.35 1ofsB1 HIS 43 HB2 -0.14 0.06 -0.06 -0.04 3.26 3.08 1ofsB1 HIS 43 HB3 -0.21 -0.02 0.03 -0.04 3.20 2.95 1ofsB1 HIS 43 HD2 -0.11 -0.03 -0.17 -0.04 6.97 6.61 1ofsB1 HIS 43 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.66 1ofsB1 SER 44 H -0.56 0.27 0.16 -0.55 8.46 7.78 1ofsB1 SER 44 HA -0.40 0.19 0.87 -0.75 4.49 4.40 1ofsB1 SER 44 HB2 -0.08 0.03 0.02 -0.04 3.95 3.87 1ofsB1 SER 44 HB3 -0.10 0.01 -0.10 -0.04 3.93 3.70 1ofsB1 GLU 45 H -0.19 0.27 0.12 -0.55 8.60 8.26 1ofsB1 GLU 45 HA -0.15 0.16 0.76 -0.75 4.29 4.30 1ofsB1 GLU 45 HB2 -0.11 0.05 -0.10 -0.04 2.09 1.88 1ofsB1 GLU 45 HB3 -0.08 -0.02 0.06 -0.04 1.99 1.91 1ofsB1 GLU 45 HG2 -0.04 -0.04 -0.38 -0.04 2.34 1.83 1ofsB1 GLU 45 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 1ofsB1 LEU 46 H -0.08 0.25 0.08 -0.55 8.37 8.07 1ofsB1 LEU 46 HA -0.08 0.15 0.86 -0.75 4.35 4.53 1ofsB1 LEU 46 HB2 -0.13 0.02 -0.03 -0.04 1.64 1.46 1ofsB1 LEU 46 HB3 -0.11 -0.00 0.14 -0.04 1.64 1.62 1ofsB1 LEU 46 HG -0.09 -0.03 -0.24 -0.04 1.64 1.24 1ofsB1 LEU 46 HD13 -0.10 0.00 -0.01 -0.04 0.93 0.79 1ofsB1 LEU 46 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.62 1ofsB1 SER 47 H -0.05 0.22 0.07 -0.55 8.46 8.16 1ofsB1 SER 47 HA -0.03 0.20 1.04 -0.75 4.49 4.95 1ofsB1 SER 47 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 1ofsB1 SER 47 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 1ofsB1 GLY 48 H -0.02 0.25 0.03 -0.55 8.43 8.14 1ofsB1 GLY 48 HA2 -0.02 0.24 0.69 -0.51 4.01 4.41 1ofsB1 GLY 48 HA3 -0.02 0.06 0.14 -0.51 4.01 3.67